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 2v3o_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.143 176.117 0.043 0.000 1.063 16 I CA 0.000 61.325 61.300 0.042 0.000 1.566 16 I CB 0.000 38.008 38.000 0.014 0.000 1.214 17 V N 5.661 125.606 119.914 0.051 0.000 2.427 17 V HA 0.456 4.534 4.120 -0.070 0.000 0.286 17 V C 0.753 176.877 176.094 0.051 0.000 1.034 17 V CA -0.328 62.000 62.300 0.047 0.000 0.893 17 V CB 1.380 33.230 31.823 0.046 0.000 0.982 17 V HN 0.855 nan 8.190 nan 0.000 0.452 18 E N 1.762 121.986 120.200 0.041 0.000 2.513 18 E HA -0.179 4.129 4.350 -0.070 0.000 0.257 18 E C 0.517 177.145 176.600 0.046 0.000 1.098 18 E CA 0.993 57.417 56.400 0.041 0.000 0.752 18 E CB -1.109 28.618 29.700 0.046 0.000 1.324 18 E HN 1.001 nan 8.360 nan 0.000 0.403 19 G N -0.199 108.623 108.800 0.037 0.000 2.736 19 G HA2 0.710 4.628 3.960 -0.070 0.000 0.229 19 G HA3 0.710 4.628 3.960 -0.070 0.000 0.229 19 G C -0.074 174.837 174.900 0.018 0.000 1.380 19 G CA 0.351 45.469 45.100 0.030 0.000 1.040 19 G HN 0.344 nan 8.290 nan 0.000 0.568 20 S N -1.203 114.501 115.700 0.007 0.000 2.661 20 S HA 0.503 4.931 4.470 -0.070 0.000 0.285 20 S C -1.573 173.023 174.600 -0.006 0.000 1.138 20 S CA -0.833 57.370 58.200 0.005 0.000 0.855 20 S CB 2.008 65.215 63.200 0.010 0.000 1.136 20 S HN 0.347 nan 8.310 nan 0.000 0.484 21 D N 1.784 122.188 120.400 0.005 0.000 2.458 21 D HA 0.469 5.067 4.640 -0.070 0.000 0.243 21 D C 0.632 176.949 176.300 0.029 0.000 1.146 21 D CA 0.488 54.497 54.000 0.014 0.000 0.877 21 D CB 0.743 41.574 40.800 0.051 0.000 1.176 21 D HN 0.863 nan 8.370 nan 0.000 0.461 22 A N 3.017 125.856 122.820 0.032 0.000 2.425 22 A HA 0.111 4.389 4.320 -0.070 0.000 0.242 22 A C 0.573 178.215 177.584 0.097 0.000 1.077 22 A CA -0.195 51.863 52.037 0.035 0.000 0.781 22 A CB 0.215 19.217 19.000 0.002 0.000 1.020 22 A HN 0.554 nan 8.150 nan 0.000 0.494 23 E N 0.524 120.720 120.200 -0.007 0.000 2.374 23 E HA 0.236 4.544 4.350 -0.070 0.000 0.260 23 E C -0.220 176.304 176.600 -0.127 0.000 1.101 23 E CA -0.661 55.705 56.400 -0.057 0.000 0.907 23 E CB 0.530 30.193 29.700 -0.063 0.000 1.014 23 E HN 0.464 nan 8.360 nan 0.000 0.427 24 I N 1.921 122.369 120.570 -0.203 0.000 2.683 24 I HA -0.036 4.092 4.170 -0.070 0.000 0.286 24 I C 1.505 177.560 176.117 -0.103 0.000 1.175 24 I CA 0.981 62.154 61.300 -0.213 0.000 1.429 24 I CB -0.598 37.305 38.000 -0.161 0.000 1.371 24 I HN 0.908 nan 8.210 nan 0.000 0.569 25 G N 5.478 114.242 108.800 -0.060 0.000 2.168 25 G HA2 -0.354 3.564 3.960 -0.070 0.000 0.257 25 G HA3 -0.354 3.564 3.960 -0.070 0.000 0.257 25 G C 0.997 175.731 174.900 -0.278 0.000 0.997 25 G CA 0.690 45.710 45.100 -0.133 0.000 0.708 25 G HN 0.651 nan 8.290 nan 0.000 0.520 26 M N -0.221 119.220 119.600 -0.265 0.000 2.254 26 M HA 0.188 4.626 4.480 -0.070 0.000 0.265 26 M C 1.480 177.415 176.300 -0.608 0.000 1.066 26 M CA 1.874 56.966 55.300 -0.347 0.000 1.123 26 M CB 0.277 32.738 32.600 -0.232 0.000 1.388 26 M HN 0.316 nan 8.290 nan 0.000 0.425 27 S N 0.455 115.768 115.700 -0.646 0.000 2.128 27 S HA 0.338 4.766 4.470 -0.070 0.000 0.157 27 S C -2.037 171.916 174.600 -1.079 0.000 1.650 27 S CA -1.332 56.261 58.200 -1.011 0.000 1.269 27 S CB 0.543 63.409 63.200 -0.556 0.000 1.227 27 S HN 0.213 nan 8.310 nan 0.000 0.405 28 P HA 0.071 nan 4.420 nan 0.000 0.237 28 P C 0.651 177.748 177.300 -0.339 0.000 1.178 28 P CA 0.237 62.989 63.100 -0.581 0.000 0.766 28 P CB -0.326 31.115 31.700 -0.432 0.000 0.876 29 W N -0.966 120.317 121.300 -0.029 0.000 3.139 29 W HA 0.382 5.005 4.660 -0.061 0.000 0.260 29 W C 0.631 177.174 176.519 0.040 0.000 1.312 29 W CA -0.600 56.742 57.345 -0.004 0.000 1.606 29 W CB -1.465 27.984 29.460 -0.018 0.000 1.118 29 W HN -0.150 nan 8.180 nan 0.000 0.675 30 Q N 2.053 121.866 119.800 0.021 0.000 2.300 30 Q HA 0.276 4.574 4.340 -0.070 0.000 0.280 30 Q C -0.738 175.403 176.000 0.234 0.000 1.033 30 Q CA 0.329 56.197 55.803 0.110 0.000 0.903 30 Q CB 0.838 29.534 28.738 -0.070 0.000 1.195 30 Q HN 0.107 nan 8.270 nan 0.000 0.386 31 V N 5.530 125.619 119.914 0.291 0.000 2.680 31 V HA 0.426 4.504 4.120 -0.070 0.000 0.309 31 V C -0.392 175.943 176.094 0.402 0.000 1.052 31 V CA -0.851 61.630 62.300 0.301 0.000 0.908 31 V CB 1.935 33.895 31.823 0.229 0.000 1.001 31 V HN 0.902 nan 8.190 nan 0.000 0.431 32 M N 4.749 124.535 119.600 0.309 0.000 2.180 32 M HA 0.549 4.987 4.480 -0.070 0.000 0.350 32 M C -1.417 174.985 176.300 0.171 0.000 1.125 32 M CA -0.843 54.593 55.300 0.228 0.000 1.031 32 M CB 1.252 33.738 32.600 -0.190 0.000 1.623 32 M HN 0.608 nan 8.290 nan 0.000 0.451 33 L N 6.667 128.005 121.223 0.193 0.000 2.260 33 L HA 0.445 4.743 4.340 -0.070 0.000 0.289 33 L C -1.786 175.197 176.870 0.189 0.000 1.057 33 L CA 0.242 55.179 54.840 0.162 0.000 0.811 33 L CB 0.511 42.642 42.059 0.120 0.000 1.184 33 L HN 0.639 nan 8.230 nan 0.000 0.429 34 F N 5.510 125.459 119.950 -0.001 0.000 2.467 34 F HA 0.553 5.049 4.527 -0.051 0.000 0.336 34 F C 0.330 176.119 175.800 -0.017 0.000 1.123 34 F CA -0.611 57.376 58.000 -0.023 0.000 0.964 34 F CB 0.914 39.886 39.000 -0.046 0.000 1.136 34 F HN 0.604 nan 8.300 nan 0.000 0.447 35 R N 2.217 122.412 120.500 -0.508 0.000 2.650 35 R HA 0.332 4.630 4.340 -0.070 0.000 0.232 35 R C -0.227 175.735 176.300 -0.564 0.000 1.247 35 R CA -0.458 55.406 56.100 -0.393 0.000 1.061 35 R CB 0.763 30.887 30.300 -0.294 0.000 1.279 35 R HN 0.640 nan 8.270 nan 0.000 0.549 36 S N 1.835 117.443 115.700 -0.153 0.000 2.506 36 S HA 0.124 4.552 4.470 -0.070 0.000 0.291 36 S C -1.858 172.678 174.600 -0.106 0.000 1.230 36 S CA -1.434 56.699 58.200 -0.111 0.000 1.107 36 S CB 0.088 63.246 63.200 -0.070 0.000 0.942 36 S HN 0.345 nan 8.310 nan 0.000 0.502 37 P HA 0.111 nan 4.420 nan 0.000 0.272 37 P C -0.780 176.398 177.300 -0.204 0.000 1.230 37 P CA -0.403 62.627 63.100 -0.116 0.000 0.788 37 P CB 0.408 32.057 31.700 -0.086 0.000 0.949 38 Q N 1.510 121.189 119.800 -0.201 0.000 2.263 38 Q HA 0.103 4.401 4.340 -0.070 0.000 0.270 38 Q C 0.367 176.151 176.000 -0.360 0.000 1.104 38 Q CA 0.588 56.166 55.803 -0.374 0.000 0.909 38 Q CB 0.201 28.908 28.738 -0.051 0.000 1.214 38 Q HN 0.510 nan 8.270 nan 0.000 0.400 39 E N 1.818 121.653 120.200 -0.608 0.000 2.407 39 E HA 0.291 4.599 4.350 -0.070 0.000 0.279 39 E C -1.430 175.044 176.600 -0.210 0.000 1.012 39 E CA -1.040 55.203 56.400 -0.262 0.000 0.800 39 E CB 0.781 30.397 29.700 -0.140 0.000 1.276 39 E HN 0.300 nan 8.360 nan 0.000 0.452 40 L N 2.684 123.924 121.223 0.028 0.000 2.477 40 L HA 0.156 4.454 4.340 -0.070 0.000 0.272 40 L C -0.135 176.767 176.870 0.055 0.000 1.157 40 L CA 0.234 55.136 54.840 0.104 0.000 0.889 40 L CB 0.222 42.361 42.059 0.134 0.000 1.158 40 L HN 0.809 nan 8.230 nan 0.000 0.473 41 L N 3.912 125.170 121.223 0.058 0.000 2.200 41 L HA 0.198 4.496 4.340 -0.070 0.000 0.200 41 L C 0.430 177.351 176.870 0.084 0.000 1.072 41 L CA 0.310 55.177 54.840 0.046 0.000 0.787 41 L CB 0.139 42.208 42.059 0.017 0.000 0.957 41 L HN 0.663 nan 8.230 nan 0.000 0.459 42 c N -2.276 116.396 118.600 0.120 0.000 3.216 42 c HA 0.539 5.067 4.570 -0.070 0.000 0.346 42 c C 0.335 174.546 174.090 0.202 0.000 1.384 42 c CA -1.075 55.334 56.329 0.134 0.000 1.208 42 c CB 0.832 43.379 42.510 0.063 0.000 1.483 42 c HN 0.438 nan 8.230 nan 0.000 0.453 43 G N 0.013 108.936 108.800 0.204 0.000 2.535 43 G HA2 0.897 4.815 3.960 -0.070 0.000 0.303 43 G HA3 0.897 4.815 3.960 -0.070 0.000 0.303 43 G C -0.575 174.441 174.900 0.194 0.000 1.237 43 G CA 0.424 45.670 45.100 0.243 0.000 0.986 43 G HN 1.788 nan 8.290 nan 0.000 0.494 44 A N -1.201 121.746 122.820 0.213 0.000 2.483 44 A HA 0.809 5.087 4.320 -0.070 0.000 0.294 44 A C -0.494 177.225 177.584 0.225 0.000 1.077 44 A CA 0.178 52.335 52.037 0.199 0.000 0.633 44 A CB 0.849 19.961 19.000 0.188 0.000 1.318 44 A HN 2.128 nan 8.150 nan 0.000 0.455 45 S N -0.694 115.141 115.700 0.225 0.000 2.546 45 S HA 0.686 5.114 4.470 -0.070 0.000 0.274 45 S C -1.285 173.458 174.600 0.238 0.000 1.121 45 S CA -0.590 57.761 58.200 0.252 0.000 0.887 45 S CB 1.438 64.779 63.200 0.235 0.000 1.094 45 S HN 1.834 nan 8.310 nan 0.000 0.474 46 L N 3.002 124.381 121.223 0.260 0.000 2.281 46 L HA 0.559 4.857 4.340 -0.070 0.000 0.285 46 L C 0.519 177.500 176.870 0.185 0.000 1.074 46 L CA -0.340 54.636 54.840 0.226 0.000 0.817 46 L CB 0.502 42.687 42.059 0.210 0.000 1.168 46 L HN 0.871 nan 8.230 nan 0.000 0.434 47 I N 0.937 121.620 120.570 0.189 0.000 4.139 47 I HA 0.411 4.540 4.170 -0.070 0.000 0.335 47 I C 0.315 176.525 176.117 0.155 0.000 1.327 47 I CA 0.255 61.636 61.300 0.135 0.000 1.112 47 I CB 0.115 38.190 38.000 0.125 0.000 1.058 47 I HN 0.593 nan 8.210 nan 0.000 0.396 48 S N 0.436 116.283 115.700 0.245 0.000 2.724 48 S HA 0.188 4.616 4.470 -0.070 0.000 0.278 48 S C -0.041 174.799 174.600 0.401 0.000 1.190 48 S CA 0.029 58.416 58.200 0.312 0.000 0.860 48 S CB 0.836 64.216 63.200 0.300 0.000 1.206 48 S HN 0.249 nan 8.310 nan 0.000 0.507 49 D N 0.014 120.636 120.400 0.369 0.000 2.350 49 D HA 0.013 4.611 4.640 -0.070 0.000 0.216 49 D C 1.200 177.576 176.300 0.127 0.000 0.968 49 D CA 0.640 54.765 54.000 0.208 0.000 0.894 49 D CB -0.083 40.630 40.800 -0.145 0.000 0.909 49 D HN 0.358 nan 8.370 nan 0.000 0.520 50 R N -1.633 118.948 120.500 0.136 0.000 2.469 50 R HA 0.186 4.484 4.340 -0.070 0.000 0.250 50 R C -0.560 175.611 176.300 -0.215 0.000 0.909 50 R CA -0.115 55.948 56.100 -0.061 0.000 1.050 50 R CB 0.362 30.580 30.300 -0.136 0.000 1.256 50 R HN 0.138 nan 8.270 nan 0.000 0.550 51 W N 0.366 121.725 121.300 0.097 0.000 2.702 51 W HA 0.523 5.141 4.660 -0.070 0.000 0.331 51 W C -0.487 176.098 176.519 0.110 0.000 1.049 51 W CA -0.657 56.742 57.345 0.090 0.000 1.230 51 W CB 1.810 31.305 29.460 0.058 0.000 1.408 51 W HN -0.419 nan 8.180 nan 0.000 0.492 52 V N 4.573 124.696 119.914 0.350 0.000 2.656 52 V HA 0.437 4.515 4.120 -0.070 0.000 0.307 52 V C -0.938 175.329 176.094 0.288 0.000 1.051 52 V CA -1.071 61.390 62.300 0.269 0.000 0.893 52 V CB 1.661 33.602 31.823 0.196 0.000 0.999 52 V HN 0.339 nan 8.190 nan 0.000 0.426 53 L N 4.197 125.571 121.223 0.251 0.000 2.309 53 L HA 0.884 5.182 4.340 -0.070 0.000 0.282 53 L C -0.008 176.988 176.870 0.210 0.000 1.036 53 L CA 0.959 55.945 54.840 0.243 0.000 0.806 53 L CB 1.787 43.980 42.059 0.222 0.000 1.220 53 L HN 0.881 nan 8.230 nan 0.000 0.429 54 T N 2.799 117.469 114.554 0.194 0.000 2.671 54 T HA 0.783 5.091 4.350 -0.070 0.000 0.300 54 T C -1.445 173.307 174.700 0.086 0.000 1.238 54 T CA -0.071 62.108 62.100 0.133 0.000 1.020 54 T CB 1.113 70.043 68.868 0.103 0.000 1.503 54 T HN 0.848 nan 8.240 nan 0.000 0.497 55 A N 0.909 123.727 122.820 -0.004 0.000 2.328 55 A HA 0.700 4.978 4.320 -0.070 0.000 0.284 55 A C 1.589 179.053 177.584 -0.201 0.000 1.160 55 A CA 0.306 52.292 52.037 -0.086 0.000 0.818 55 A CB 0.139 19.052 19.000 -0.145 0.000 1.087 55 A HN 1.282 nan 8.150 nan 0.000 0.504 56 A N 1.730 124.386 122.820 -0.274 0.000 1.927 56 A HA -0.255 4.023 4.320 -0.070 0.000 0.220 56 A C 1.870 179.201 177.584 -0.423 0.000 1.185 56 A CA 2.136 53.868 52.037 -0.507 0.000 0.639 56 A CB -1.150 17.130 19.000 -1.202 0.000 0.820 56 A HN 1.145 nan 8.150 nan 0.000 0.451 57 H N -1.761 117.160 119.070 -0.250 0.000 2.521 57 H HA -0.079 4.435 4.556 -0.070 0.000 0.286 57 H C 1.898 177.244 175.328 0.030 0.000 1.034 57 H CA 1.348 57.411 56.048 0.026 0.000 1.278 57 H CB -0.815 29.051 29.762 0.174 0.000 1.386 57 H HN 0.440 nan 8.280 nan 0.000 0.567 58 c N 1.259 119.597 118.600 -0.437 0.000 2.419 58 c HA 0.107 4.635 4.570 -0.070 0.000 0.281 58 c C 1.521 175.565 174.090 -0.076 0.000 1.336 58 c CA 0.123 56.317 56.329 -0.226 0.000 1.770 58 c CB -0.866 41.517 42.510 -0.212 0.000 1.929 58 c HN 0.350 nan 8.230 nan 0.000 0.509 59 L N -0.786 120.394 121.223 -0.071 0.000 2.313 59 L HA 0.425 4.723 4.340 -0.070 0.000 0.268 59 L C 0.392 177.250 176.870 -0.021 0.000 1.010 59 L CA -0.081 54.737 54.840 -0.036 0.000 0.814 59 L CB 1.078 43.119 42.059 -0.031 0.000 1.304 59 L HN -0.102 nan 8.230 nan 0.000 0.441 60 T N -1.196 113.333 114.554 -0.041 0.000 2.881 60 T HA 0.151 4.459 4.350 -0.070 0.000 0.278 60 T C 0.861 175.535 174.700 -0.043 0.000 0.982 60 T CA -0.317 61.756 62.100 -0.045 0.000 0.989 60 T CB 1.190 70.031 68.868 -0.044 0.000 1.058 60 T HN 0.648 nan 8.240 nan 0.000 0.529 61 E N 1.222 121.391 120.200 -0.052 0.000 2.097 61 E HA -0.134 4.175 4.350 -0.070 0.000 0.196 61 E C 1.889 178.468 176.600 -0.034 0.000 1.000 61 E CA 1.892 58.263 56.400 -0.047 0.000 0.804 61 E CB -0.217 29.444 29.700 -0.064 0.000 0.740 61 E HN 0.643 nan 8.360 nan 0.000 0.454 62 N N 0.337 119.016 118.700 -0.035 0.000 2.512 62 N HA -0.099 4.599 4.740 -0.070 0.000 0.183 62 N C 0.519 176.012 175.510 -0.027 0.000 1.073 62 N CA 0.441 53.474 53.050 -0.028 0.000 0.911 62 N CB 0.112 38.582 38.487 -0.029 0.000 0.964 62 N HN 0.127 nan 8.380 nan 0.000 0.447 63 D N 0.361 120.741 120.400 -0.032 0.000 2.312 63 D HA 0.039 4.637 4.640 -0.070 0.000 0.211 63 D C 0.092 176.368 176.300 -0.040 0.000 0.964 63 D CA 0.840 54.816 54.000 -0.040 0.000 0.877 63 D CB 0.332 41.105 40.800 -0.045 0.000 0.924 63 D HN 0.127 nan 8.370 nan 0.000 0.515 64 L N -0.402 120.810 121.223 -0.018 0.000 2.309 64 L HA 0.482 4.780 4.340 -0.070 0.000 0.261 64 L C -0.438 176.458 176.870 0.044 0.000 1.021 64 L CA -0.707 54.136 54.840 0.005 0.000 0.823 64 L CB 2.231 44.298 42.059 0.012 0.000 1.366 64 L HN -0.276 nan 8.230 nan 0.000 0.423 65 L N 0.365 121.651 121.223 0.105 0.000 2.333 65 L HA 0.716 5.014 4.340 -0.070 0.000 0.263 65 L C -1.110 175.837 176.870 0.129 0.000 1.014 65 L CA -1.031 53.882 54.840 0.121 0.000 0.820 65 L CB 2.428 44.594 42.059 0.178 0.000 1.352 65 L HN 0.163 nan 8.230 nan 0.000 0.421 66 V N 1.959 121.929 119.914 0.092 0.000 2.417 66 V HA 0.485 4.563 4.120 -0.070 0.000 0.291 66 V C -0.491 175.642 176.094 0.065 0.000 1.024 66 V CA -0.482 61.874 62.300 0.093 0.000 0.861 66 V CB 1.836 33.711 31.823 0.087 0.000 0.985 66 V HN 0.644 nan 8.190 nan 0.000 0.436 67 R N 6.085 126.612 120.500 0.045 0.000 2.343 67 R HA 0.716 5.014 4.340 -0.070 0.000 0.320 67 R C -1.175 175.148 176.300 0.039 0.000 0.956 67 R CA -0.435 55.657 56.100 -0.014 0.000 0.836 67 R CB 1.791 31.997 30.300 -0.156 0.000 1.151 67 R HN 0.571 nan 8.270 nan 0.000 0.450 68 I N 0.460 121.065 120.570 0.059 0.000 2.646 68 I HA 0.428 4.556 4.170 -0.070 0.000 0.299 68 I C 0.933 177.106 176.117 0.094 0.000 1.036 68 I CA -0.683 60.684 61.300 0.111 0.000 1.074 68 I CB 2.214 40.290 38.000 0.128 0.000 1.258 68 I HN 0.874 nan 8.210 nan 0.000 0.430 69 G N 3.209 112.083 108.800 0.124 0.000 2.143 69 G HA2 -0.227 3.691 3.960 -0.070 0.000 0.249 69 G HA3 -0.227 3.691 3.960 -0.070 0.000 0.249 69 G C 0.116 175.063 174.900 0.078 0.000 0.981 69 G CA -0.252 44.918 45.100 0.117 0.000 0.665 69 G HN 0.592 nan 8.290 nan 0.000 0.528 70 K N -1.060 119.419 120.400 0.132 0.000 2.154 70 K HA 0.536 4.814 4.320 -0.070 0.000 0.264 70 K C 0.810 177.619 176.600 0.348 0.000 1.008 70 K CA -0.107 56.258 56.287 0.129 0.000 0.937 70 K CB 1.043 33.513 32.500 -0.050 0.000 1.002 70 K HN 0.379 nan 8.250 nan 0.000 0.469 71 H N -0.162 118.997 119.070 0.149 0.000 2.176 71 H HA 0.120 4.622 4.556 -0.091 0.000 0.228 71 H C 0.207 175.711 175.328 0.292 0.000 0.879 71 H CA 0.224 56.397 56.048 0.208 0.000 1.027 71 H CB 0.369 30.153 29.762 0.038 0.000 1.356 71 H HN 0.466 nan 8.280 nan 0.000 0.425 72 S N 0.679 116.404 115.700 0.041 0.000 2.562 72 S HA 0.067 4.495 4.470 -0.070 0.000 0.281 72 S C 1.472 175.980 174.600 -0.154 0.000 1.333 72 S CA -0.174 57.995 58.200 -0.050 0.000 1.052 72 S CB 0.746 63.915 63.200 -0.051 0.000 0.884 72 S HN 0.554 nan 8.310 nan 0.000 0.506 73 R N 1.821 122.228 120.500 -0.155 0.000 2.062 73 R HA -0.070 4.228 4.340 -0.070 0.000 0.231 73 R C 2.012 178.110 176.300 -0.337 0.000 1.136 73 R CA 2.154 58.006 56.100 -0.413 0.000 0.948 73 R CB -0.706 29.547 30.300 -0.080 0.000 0.845 73 R HN 0.851 nan 8.270 nan 0.000 0.430 74 T N -2.050 112.405 114.554 -0.165 0.000 3.014 74 T HA 0.231 4.539 4.350 -0.070 0.000 0.250 74 T C 0.663 175.302 174.700 -0.101 0.000 1.060 74 T CA -0.352 61.682 62.100 -0.109 0.000 1.040 74 T CB 0.138 68.983 68.868 -0.038 0.000 0.971 74 T HN 0.101 nan 8.240 nan 0.000 0.497 75 R N 0.429 120.866 120.500 -0.105 0.000 2.457 75 R HA 0.513 4.811 4.340 -0.070 0.000 0.284 75 R C -0.389 175.863 176.300 -0.081 0.000 1.024 75 R CA -0.829 55.231 56.100 -0.067 0.000 1.025 75 R CB 0.730 30.996 30.300 -0.056 0.000 1.063 75 R HN 0.246 nan 8.270 nan 0.000 0.493 76 Y N 1.635 121.854 120.300 -0.135 0.000 2.433 76 Y HA 0.278 4.801 4.550 -0.045 0.000 0.411 76 Y C -0.081 175.750 175.900 -0.114 0.000 1.383 76 Y CA -0.412 57.602 58.100 -0.144 0.000 1.896 76 Y CB 0.698 39.086 38.460 -0.120 0.000 1.750 76 Y HN 0.501 nan 8.280 nan 0.000 0.627 77 R N 1.245 121.317 120.500 -0.715 0.000 2.633 77 R HA 0.194 4.492 4.340 -0.070 0.000 0.256 77 R C -1.075 175.072 176.300 -0.255 0.000 1.131 77 R CA -0.172 55.652 56.100 -0.459 0.000 0.994 77 R CB 0.444 30.651 30.300 -0.156 0.000 1.261 77 R HN 0.847 nan 8.270 nan 0.000 0.446 78 N N 2.016 120.619 118.700 -0.161 0.000 2.909 78 N HA -0.204 4.494 4.740 -0.070 0.000 0.242 78 N C 0.001 175.451 175.510 -0.101 0.000 0.975 78 N CA 2.019 55.018 53.050 -0.085 0.000 0.921 78 N CB -1.124 37.329 38.487 -0.056 0.000 1.112 78 N HN 0.650 nan 8.380 nan 0.000 0.581 79 I N -0.397 120.063 120.570 -0.183 0.000 3.685 79 I HA 0.031 4.159 4.170 -0.070 0.000 0.258 79 I C 0.785 176.822 176.117 -0.133 0.000 1.135 79 I CA -0.238 60.933 61.300 -0.214 0.000 1.436 79 I CB 0.104 37.850 38.000 -0.423 0.000 1.670 79 I HN 0.106 nan 8.210 nan 0.000 0.424 80 E N 3.401 123.485 120.200 -0.195 0.000 2.390 80 E HA 0.245 4.553 4.350 -0.070 0.000 0.261 80 E C -0.801 175.779 176.600 -0.033 0.000 1.076 80 E CA -0.383 55.954 56.400 -0.106 0.000 0.905 80 E CB 0.809 30.415 29.700 -0.157 0.000 0.984 80 E HN -0.020 nan 8.360 nan 0.000 0.427 81 K N 2.474 122.889 120.400 0.025 0.000 2.324 81 K HA 0.447 4.725 4.320 -0.070 0.000 0.253 81 K C -0.537 176.095 176.600 0.054 0.000 0.932 81 K CA -0.676 55.644 56.287 0.055 0.000 0.799 81 K CB 1.753 34.296 32.500 0.071 0.000 1.154 81 K HN 0.564 nan 8.250 nan 0.000 0.425 82 I N 1.762 122.368 120.570 0.060 0.000 2.354 82 I HA 0.241 4.370 4.170 -0.070 0.000 0.292 82 I C -0.076 176.064 176.117 0.037 0.000 0.989 82 I CA -0.470 60.855 61.300 0.042 0.000 1.188 82 I CB 1.660 39.680 38.000 0.034 0.000 1.342 82 I HN 0.336 nan 8.210 nan 0.000 0.457 83 S N 6.624 122.347 115.700 0.038 0.000 2.536 83 S HA 0.652 5.080 4.470 -0.070 0.000 0.298 83 S C -0.331 174.283 174.600 0.023 0.000 1.083 83 S CA -0.804 57.412 58.200 0.028 0.000 0.995 83 S CB 2.219 65.437 63.200 0.031 0.000 1.058 83 S HN 0.462 nan 8.310 nan 0.000 0.488 84 M N 2.061 121.665 119.600 0.007 0.000 2.368 84 M HA 0.479 4.917 4.480 -0.070 0.000 0.311 84 M C -0.868 175.422 176.300 -0.017 0.000 1.168 84 M CA -0.510 54.790 55.300 -0.000 0.000 1.044 84 M CB 0.603 33.199 32.600 -0.008 0.000 1.506 84 M HN 0.357 nan 8.290 nan 0.000 0.475 85 L N 1.132 122.342 121.223 -0.022 0.000 2.275 85 L HA 0.252 4.550 4.340 -0.070 0.000 0.288 85 L C 1.050 177.881 176.870 -0.064 0.000 1.046 85 L CA -0.113 54.701 54.840 -0.044 0.000 0.805 85 L CB 1.215 43.255 42.059 -0.032 0.000 1.193 85 L HN 0.855 nan 8.230 nan 0.000 0.426 86 E N 2.671 122.816 120.200 -0.093 0.000 2.060 86 E HA -0.044 4.264 4.350 -0.070 0.000 0.189 86 E C 0.076 176.606 176.600 -0.116 0.000 0.974 86 E CA 0.799 57.142 56.400 -0.095 0.000 0.808 86 E CB 0.629 30.264 29.700 -0.108 0.000 0.768 86 E HN 0.450 nan 8.360 nan 0.000 0.453 87 K N -0.071 120.240 120.400 -0.148 0.000 2.557 87 K HA 0.391 4.669 4.320 -0.070 0.000 0.261 87 K C -1.793 174.652 176.600 -0.257 0.000 0.932 87 K CA -0.357 55.776 56.287 -0.256 0.000 0.829 87 K CB 1.442 33.724 32.500 -0.364 0.000 1.358 87 K HN 0.013 nan 8.250 nan 0.000 0.430 88 I N 3.796 124.174 120.570 -0.319 0.000 2.437 88 I HA 0.401 4.529 4.170 -0.070 0.000 0.298 88 I C -0.949 174.951 176.117 -0.363 0.000 0.984 88 I CA -0.739 60.459 61.300 -0.170 0.000 1.214 88 I CB 1.033 38.990 38.000 -0.071 0.000 1.365 88 I HN 0.533 nan 8.210 nan 0.000 0.469 89 Y N 6.071 126.463 120.300 0.153 0.000 2.349 89 Y HA 0.515 5.023 4.550 -0.071 0.000 0.324 89 Y C -0.289 175.849 175.900 0.396 0.000 1.005 89 Y CA -0.527 57.712 58.100 0.233 0.000 1.240 89 Y CB 1.091 39.685 38.460 0.224 0.000 1.117 89 Y HN 0.289 nan 8.280 nan 0.000 0.463 90 I N 3.193 123.996 120.570 0.389 0.000 2.428 90 I HA 0.178 4.306 4.170 -0.070 0.000 0.296 90 I C 0.438 176.668 176.117 0.190 0.000 0.985 90 I CA -0.940 60.508 61.300 0.246 0.000 1.260 90 I CB 0.830 38.916 38.000 0.143 0.000 1.389 90 I HN 0.594 nan 8.210 nan 0.000 0.484 91 H N 8.424 127.295 119.070 -0.331 0.000 3.094 91 H HA 0.015 4.528 4.556 -0.070 0.000 0.320 91 H C -1.650 173.583 175.328 -0.158 0.000 1.000 91 H CA -0.981 54.633 56.048 -0.723 0.000 1.413 91 H CB 1.254 30.457 29.762 -0.931 0.000 1.405 91 H HN 0.364 nan 8.280 nan 0.000 0.586 92 P HA -0.079 nan 4.420 nan 0.000 0.222 92 P C 0.463 177.884 177.300 0.203 0.000 1.147 92 P CA 1.154 64.332 63.100 0.130 0.000 0.790 92 P CB 0.295 32.047 31.700 0.088 0.000 0.780 93 R N -1.407 119.310 120.500 0.363 0.000 2.552 93 R HA 0.129 4.427 4.340 -0.070 0.000 0.314 93 R C 0.188 176.519 176.300 0.051 0.000 1.041 93 R CA -0.723 55.476 56.100 0.165 0.000 1.076 93 R CB -0.449 29.926 30.300 0.125 0.000 1.290 93 R HN 0.128 nan 8.270 nan 0.000 0.563 94 Y N 2.315 122.614 120.300 -0.001 0.000 2.721 94 Y HA -0.065 4.444 4.550 -0.069 0.000 0.329 94 Y C 0.014 175.895 175.900 -0.032 0.000 1.211 94 Y CA -0.514 57.564 58.100 -0.036 0.000 1.512 94 Y CB 0.105 38.606 38.460 0.069 0.000 1.249 94 Y HN -0.068 nan 8.280 nan 0.000 0.549 95 N N 8.663 127.138 118.700 -0.376 0.000 2.801 95 N HA 0.037 4.735 4.740 -0.070 0.000 0.235 95 N C -0.413 174.684 175.510 -0.687 0.000 1.069 95 N CA -0.613 52.105 53.050 -0.554 0.000 0.946 95 N CB -0.184 38.103 38.487 -0.333 0.000 1.212 95 N HN 0.809 nan 8.380 nan 0.000 0.509 96 W N 3.703 124.466 121.300 -0.896 0.000 2.564 96 W HA 0.204 4.823 4.660 -0.069 0.000 0.447 96 W C 0.865 177.196 176.519 -0.314 0.000 0.701 96 W CA -0.636 56.344 57.345 -0.608 0.000 2.223 96 W CB -0.761 28.383 29.460 -0.527 0.000 0.990 96 W HN 0.529 nan 8.180 nan 0.000 0.698 97 E N 3.115 123.121 120.200 -0.323 0.000 2.340 97 E HA -0.378 3.930 4.350 -0.070 0.000 0.246 97 E C 1.127 177.543 176.600 -0.308 0.000 1.077 97 E CA 3.223 59.459 56.400 -0.272 0.000 1.060 97 E CB -0.216 29.329 29.700 -0.258 0.000 0.935 97 E HN 0.472 nan 8.360 nan 0.000 0.495 98 N N -1.246 117.254 118.700 -0.333 0.000 2.167 98 N HA 0.069 4.768 4.740 -0.070 0.000 0.234 98 N C 0.247 175.499 175.510 -0.430 0.000 1.312 98 N CA 0.344 53.120 53.050 -0.457 0.000 0.861 98 N CB 0.150 38.407 38.487 -0.383 0.000 1.217 98 N HN 0.374 nan 8.380 nan 0.000 0.504 99 L N -0.378 120.699 121.223 -0.243 0.000 4.089 99 L HA -0.217 4.081 4.340 -0.070 0.000 0.408 99 L C -0.591 176.332 176.870 0.088 0.000 1.184 99 L CA 0.649 55.489 54.840 0.000 0.000 0.947 99 L CB -1.817 40.245 42.059 0.005 0.000 2.066 99 L HN 0.232 nan 8.230 nan 0.000 0.851 100 D N 1.635 122.019 120.400 -0.026 0.000 2.488 100 D HA 0.142 4.740 4.640 -0.070 0.000 0.238 100 D C 0.938 177.253 176.300 0.024 0.000 1.138 100 D CA 0.602 54.599 54.000 -0.005 0.000 0.873 100 D CB 0.404 41.158 40.800 -0.077 0.000 1.183 100 D HN 0.207 nan 8.370 nan 0.000 0.458 101 R N 1.729 122.220 120.500 -0.014 0.000 3.261 101 R HA -0.204 4.094 4.340 -0.070 0.000 0.257 101 R C -0.772 175.526 176.300 -0.003 0.000 1.014 101 R CA 0.417 56.431 56.100 -0.142 0.000 0.681 101 R CB -1.655 28.341 30.300 -0.507 0.000 1.155 101 R HN 0.432 nan 8.270 nan 0.000 0.424 102 D N 1.472 121.936 120.400 0.107 0.000 2.508 102 D HA 0.336 4.934 4.640 -0.070 0.000 0.224 102 D C -0.203 176.098 176.300 0.000 0.000 1.171 102 D CA 0.174 54.233 54.000 0.098 0.000 1.006 102 D CB 0.126 41.081 40.800 0.259 0.000 1.073 102 D HN 0.401 nan 8.370 nan 0.000 0.513 103 I N 1.092 121.597 120.570 -0.108 0.000 2.775 103 I HA 0.637 4.765 4.170 -0.070 0.000 0.295 103 I C -1.854 174.251 176.117 -0.019 0.000 1.287 103 I CA -0.531 60.765 61.300 -0.008 0.000 1.029 103 I CB 1.680 39.720 38.000 0.066 0.000 1.282 103 I HN 0.270 nan 8.210 nan 0.000 0.426 104 A N 7.060 129.986 122.820 0.176 0.000 2.572 104 A HA 0.845 5.123 4.320 -0.070 0.000 0.295 104 A C -2.082 175.775 177.584 0.455 0.000 1.072 104 A CA -0.544 51.694 52.037 0.336 0.000 0.691 104 A CB 1.775 20.867 19.000 0.153 0.000 1.291 104 A HN 0.630 nan 8.150 nan 0.000 0.404 105 L N 0.888 122.451 121.223 0.566 0.000 2.333 105 L HA 0.735 5.033 4.340 -0.070 0.000 0.269 105 L C -0.441 176.730 176.870 0.502 0.000 1.010 105 L CA -0.405 54.734 54.840 0.499 0.000 0.818 105 L CB 2.052 44.362 42.059 0.419 0.000 1.306 105 L HN 0.745 nan 8.230 nan 0.000 0.430 106 M N 2.662 122.520 119.600 0.431 0.000 2.204 106 M HA 0.380 4.818 4.480 -0.070 0.000 0.293 106 M C -0.912 175.406 176.300 0.029 0.000 0.994 106 M CA -0.500 54.937 55.300 0.228 0.000 0.925 106 M CB 2.400 35.083 32.600 0.139 0.000 1.577 106 M HN 0.361 nan 8.290 nan 0.000 0.439 107 K N 3.679 123.932 120.400 -0.246 0.000 2.201 107 K HA 0.617 4.895 4.320 -0.070 0.000 0.278 107 K C -1.158 175.227 176.600 -0.359 0.000 1.027 107 K CA -0.461 55.381 56.287 -0.741 0.000 0.909 107 K CB 1.016 32.929 32.500 -0.979 0.000 1.062 107 K HN 0.706 nan 8.250 nan 0.000 0.465 108 L N 4.733 125.757 121.223 -0.332 0.000 2.395 108 L HA 0.182 4.480 4.340 -0.070 0.000 0.269 108 L C 1.456 178.236 176.870 -0.150 0.000 1.133 108 L CA -0.377 54.364 54.840 -0.164 0.000 0.812 108 L CB 0.974 42.975 42.059 -0.096 0.000 1.125 108 L HN 0.726 nan 8.230 nan 0.000 0.452 109 K N 1.236 121.582 120.400 -0.090 0.000 2.147 109 K HA -0.045 4.233 4.320 -0.070 0.000 0.205 109 K C 0.019 176.584 176.600 -0.058 0.000 1.049 109 K CA 1.332 57.578 56.287 -0.069 0.000 0.936 109 K CB 0.075 32.548 32.500 -0.044 0.000 0.722 109 K HN 0.498 nan 8.250 nan 0.000 0.446 110 K N 0.393 120.762 120.400 -0.051 0.000 2.469 110 K HA 0.299 4.577 4.320 -0.070 0.000 0.254 110 K C -2.802 173.774 176.600 -0.041 0.000 0.939 110 K CA -2.159 54.104 56.287 -0.040 0.000 0.812 110 K CB 2.221 34.706 32.500 -0.024 0.000 1.301 110 K HN -0.177 nan 8.250 nan 0.000 0.433 111 P HA -0.005 nan 4.420 nan 0.000 0.268 111 P C -0.458 176.820 177.300 -0.036 0.000 1.205 111 P CA -0.316 62.756 63.100 -0.046 0.000 0.771 111 P CB 0.855 32.514 31.700 -0.068 0.000 0.858 112 V N 2.925 122.833 119.914 -0.009 0.000 2.509 112 V HA 0.484 4.562 4.120 -0.070 0.000 0.284 112 V C 0.177 176.252 176.094 -0.033 0.000 1.047 112 V CA -0.675 61.644 62.300 0.031 0.000 0.952 112 V CB 0.896 32.791 31.823 0.119 0.000 0.988 112 V HN 0.756 nan 8.190 nan 0.000 0.469 113 A N 6.857 129.673 122.820 -0.008 0.000 2.450 113 A HA 0.574 4.852 4.320 -0.070 0.000 0.255 113 A C -0.347 177.324 177.584 0.145 0.000 1.096 113 A CA -0.226 51.788 52.037 -0.038 0.000 0.778 113 A CB -0.124 18.877 19.000 0.002 0.000 1.031 113 A HN 0.667 nan 8.150 nan 0.000 0.494 114 F N 1.589 121.569 119.950 0.051 0.000 2.410 114 F HA 0.518 5.001 4.527 -0.073 0.000 0.334 114 F C 1.278 177.119 175.800 0.069 0.000 1.134 114 F CA -0.130 57.912 58.000 0.071 0.000 1.227 114 F CB 0.950 40.000 39.000 0.083 0.000 1.194 114 F HN 0.768 nan 8.300 nan 0.000 0.571 115 S N -0.443 115.419 115.700 0.269 0.000 2.757 115 S HA 0.327 4.755 4.470 -0.070 0.000 0.285 115 S C 0.129 174.698 174.600 -0.052 0.000 1.196 115 S CA -0.774 57.489 58.200 0.106 0.000 0.856 115 S CB 1.233 64.514 63.200 0.134 0.000 1.212 115 S HN 0.344 nan 8.310 nan 0.000 0.516 116 D N 0.124 120.346 120.400 -0.296 0.000 2.228 116 D HA -0.040 4.558 4.640 -0.070 0.000 0.203 116 D C 0.798 176.704 176.300 -0.655 0.000 0.988 116 D CA 1.793 55.429 54.000 -0.607 0.000 0.864 116 D CB -0.320 39.896 40.800 -0.974 0.000 0.928 116 D HN 0.630 nan 8.370 nan 0.000 0.469 117 Y N -0.855 119.425 120.300 -0.033 0.000 2.467 117 Y HA 0.376 4.904 4.550 -0.037 0.000 0.250 117 Y C 0.613 176.488 175.900 -0.042 0.000 1.155 117 Y CA -0.255 57.808 58.100 -0.061 0.000 1.249 117 Y CB 0.747 39.182 38.460 -0.042 0.000 1.146 117 Y HN -0.189 nan 8.280 nan 0.000 0.524 118 I N 0.471 121.099 120.570 0.097 0.000 2.468 118 I HA 0.363 4.491 4.170 -0.070 0.000 0.284 118 I C -1.315 174.829 176.117 0.045 0.000 1.038 118 I CA -0.535 60.831 61.300 0.111 0.000 1.083 118 I CB 1.638 39.760 38.000 0.203 0.000 1.223 118 I HN 0.042 nan 8.210 nan 0.000 0.443 119 H N 7.081 126.031 119.070 -0.201 0.000 3.123 119 H HA 0.403 4.916 4.556 -0.072 0.000 0.346 119 H C -2.964 172.255 175.328 -0.181 0.000 1.138 119 H CA -0.940 54.854 56.048 -0.424 0.000 1.273 119 H CB 3.125 32.751 29.762 -0.227 0.000 1.926 119 H HN 0.213 nan 8.280 nan 0.000 0.524 120 P HA 0.118 nan 4.420 nan 0.000 0.278 120 P C -0.515 176.812 177.300 0.045 0.000 1.238 120 P CA -0.331 62.672 63.100 -0.162 0.000 0.794 120 P CB 1.787 33.331 31.700 -0.260 0.000 0.955 121 V N 3.111 122.990 119.914 -0.057 0.000 2.904 121 V HA 0.185 4.263 4.120 -0.070 0.000 0.305 121 V C 0.014 175.926 176.094 -0.303 0.000 1.067 121 V CA -0.284 61.706 62.300 -0.517 0.000 1.044 121 V CB 0.972 32.189 31.823 -1.010 0.000 1.050 121 V HN 0.696 nan 8.190 nan 0.000 0.475 122 C N 5.405 124.470 119.300 -0.391 0.000 2.459 122 C HA 0.504 4.923 4.460 -0.070 0.000 0.374 122 C C 0.173 175.113 174.990 -0.084 0.000 1.241 122 C CA -0.884 57.959 59.018 -0.292 0.000 2.352 122 C CB 0.033 27.367 27.740 -0.677 0.000 2.490 122 C HN 0.715 nan 8.230 nan 0.000 0.583 123 L N 4.156 125.428 121.223 0.082 0.000 2.325 123 L HA 0.434 4.732 4.340 -0.070 0.000 0.279 123 L C -1.923 175.169 176.870 0.370 0.000 1.054 123 L CA -1.410 53.556 54.840 0.210 0.000 0.804 123 L CB 1.161 43.313 42.059 0.155 0.000 1.200 123 L HN 0.444 nan 8.230 nan 0.000 0.436 124 P HA 0.125 nan 4.420 nan 0.000 0.274 124 P C -1.451 175.960 177.300 0.185 0.000 1.231 124 P CA -0.425 62.782 63.100 0.179 0.000 0.790 124 P CB 0.884 32.610 31.700 0.044 0.000 0.951 125 D N 0.314 120.709 120.400 -0.009 0.000 2.478 125 D HA 0.204 4.802 4.640 -0.070 0.000 0.263 125 D C 1.344 177.354 176.300 -0.484 0.000 1.153 125 D CA -0.781 53.208 54.000 -0.019 0.000 1.038 125 D CB 0.608 41.414 40.800 0.010 0.000 1.120 125 D HN 0.237 nan 8.370 nan 0.000 0.564 126 R N -0.664 119.507 120.500 -0.547 0.000 2.091 126 R HA -0.189 4.109 4.340 -0.070 0.000 0.238 126 R C 1.438 177.388 176.300 -0.582 0.000 1.136 126 R CA 1.625 57.161 56.100 -0.940 0.000 0.959 126 R CB -0.044 30.087 30.300 -0.282 0.000 0.856 126 R HN 0.466 nan 8.270 nan 0.000 0.437 127 E N -0.087 119.907 120.200 -0.344 0.000 2.072 127 E HA -0.043 4.265 4.350 -0.070 0.000 0.191 127 E C 0.200 176.625 176.600 -0.291 0.000 0.985 127 E CA 1.234 57.482 56.400 -0.254 0.000 0.801 127 E CB -0.178 29.421 29.700 -0.168 0.000 0.750 127 E HN 0.233 nan 8.360 nan 0.000 0.452 128 T N 1.666 116.007 114.554 -0.355 0.000 2.778 128 T HA 0.079 4.388 4.350 -0.070 0.000 0.282 128 T C 0.937 175.418 174.700 -0.365 0.000 0.983 128 T CA 0.630 62.477 62.100 -0.423 0.000 1.193 128 T CB 0.088 68.567 68.868 -0.649 0.000 0.938 128 T HN 0.234 nan 8.240 nan 0.000 0.523 129 L N 0.469 121.593 121.223 -0.165 0.000 2.462 129 L HA -0.134 4.164 4.340 -0.070 0.000 0.463 129 L C 0.813 177.556 176.870 -0.213 0.000 0.716 129 L CA 0.360 55.161 54.840 -0.065 0.000 2.997 129 L CB -0.981 41.055 42.059 -0.038 0.000 0.811 129 L HN 0.519 nan 8.230 nan 0.000 0.710 130 L N 2.964 123.999 121.223 -0.313 0.000 2.391 130 L HA 0.207 4.505 4.340 -0.070 0.000 0.249 130 L C 0.157 176.777 176.870 -0.417 0.000 1.308 130 L CA 1.028 55.622 54.840 -0.409 0.000 1.209 130 L CB -0.046 41.737 42.059 -0.460 0.000 1.401 130 L HN 0.288 nan 8.230 nan 0.000 0.416 131 Q N 1.110 120.615 119.800 -0.491 0.000 2.356 131 Q HA 0.485 4.783 4.340 -0.070 0.000 0.270 131 Q C -0.137 175.669 176.000 -0.323 0.000 1.058 131 Q CA -0.738 54.742 55.803 -0.538 0.000 0.802 131 Q CB 2.732 30.829 28.738 -1.068 0.000 1.303 131 Q HN 0.555 nan 8.270 nan 0.000 0.444 132 A N 0.897 123.593 122.820 -0.207 0.000 2.567 132 A HA 0.363 4.641 4.320 -0.070 0.000 0.240 132 A C 1.214 178.794 177.584 -0.006 0.000 1.053 132 A CA 1.363 53.339 52.037 -0.102 0.000 0.755 132 A CB -0.606 18.341 19.000 -0.088 0.000 0.978 132 A HN 1.069 nan 8.150 nan 0.000 0.507 133 G N 0.888 109.712 108.800 0.040 0.000 2.317 133 G HA2 -0.245 3.673 3.960 -0.070 0.000 0.227 133 G HA3 -0.245 3.673 3.960 -0.070 0.000 0.227 133 G C 0.168 175.175 174.900 0.179 0.000 1.042 133 G CA 0.357 45.522 45.100 0.107 0.000 0.623 133 G HN 0.837 nan 8.290 nan 0.000 0.509 134 Y N 2.375 122.641 120.300 -0.056 0.000 2.511 134 Y HA 0.491 4.999 4.550 -0.070 0.000 0.332 134 Y C 1.222 177.102 175.900 -0.033 0.000 1.177 134 Y CA -0.031 58.037 58.100 -0.054 0.000 1.422 134 Y CB 0.608 39.021 38.460 -0.079 0.000 1.271 134 Y HN 0.160 nan 8.280 nan 0.000 0.550 135 K N 2.098 122.526 120.400 0.047 0.000 2.130 135 K HA 0.644 4.922 4.320 -0.070 0.000 0.268 135 K C 0.315 176.892 176.600 -0.038 0.000 0.983 135 K CA -0.565 55.729 56.287 0.012 0.000 0.893 135 K CB 1.491 33.977 32.500 -0.024 0.000 1.066 135 K HN 0.839 nan 8.250 nan 0.000 0.450 136 G N 1.146 109.847 108.800 -0.165 0.000 2.932 136 G HA2 0.528 4.447 3.960 -0.070 0.000 0.283 136 G HA3 0.528 4.447 3.960 -0.070 0.000 0.283 136 G C -1.322 173.199 174.900 -0.631 0.000 1.336 136 G CA -0.639 44.080 45.100 -0.636 0.000 1.056 136 G HN 0.501 nan 8.290 nan 0.000 0.522 137 R N -0.646 119.464 120.500 -0.649 0.000 2.561 137 R HA 0.603 4.901 4.340 -0.070 0.000 0.297 137 R C -1.626 174.516 176.300 -0.264 0.000 0.969 137 R CA -0.404 55.526 56.100 -0.284 0.000 0.879 137 R CB 2.051 32.331 30.300 -0.034 0.000 1.178 137 R HN 0.323 nan 8.270 nan 0.000 0.445 138 V N 3.196 123.047 119.914 -0.106 0.000 2.555 138 V HA 0.539 4.617 4.120 -0.070 0.000 0.302 138 V C -0.260 175.839 176.094 0.009 0.000 1.038 138 V CA -0.659 61.662 62.300 0.036 0.000 0.887 138 V CB 1.953 33.895 31.823 0.198 0.000 0.991 138 V HN 0.987 nan 8.190 nan 0.000 0.434 139 T N 0.507 115.060 114.554 -0.002 0.000 2.906 139 T HA 0.964 5.272 4.350 -0.070 0.000 0.295 139 T C -0.175 174.433 174.700 -0.154 0.000 1.061 139 T CA -0.350 61.682 62.100 -0.114 0.000 1.000 139 T CB 2.147 70.911 68.868 -0.173 0.000 1.103 139 T HN 1.429 nan 8.240 nan 0.000 0.486 140 G N -0.171 108.447 108.800 -0.303 0.000 2.328 140 G HA2 0.402 4.320 3.960 -0.070 0.000 0.295 140 G HA3 0.402 4.320 3.960 -0.070 0.000 0.295 140 G C -1.303 173.369 174.900 -0.381 0.000 1.413 140 G CA -0.847 44.058 45.100 -0.326 0.000 0.817 140 G HN 0.655 nan 8.290 nan 0.000 0.546 141 W N 1.125 122.447 121.300 0.037 0.000 3.102 141 W HA 0.392 5.013 4.660 -0.064 0.000 0.401 141 W C 1.037 177.577 176.519 0.035 0.000 1.070 141 W CA -0.108 57.249 57.345 0.021 0.000 1.921 141 W CB 0.773 30.245 29.460 0.020 0.000 1.118 141 W HN 0.796 nan 8.180 nan 0.000 0.647 142 G N 1.274 110.188 108.800 0.190 0.000 2.588 142 G HA2 0.045 3.963 3.960 -0.070 0.000 0.278 142 G HA3 0.045 3.963 3.960 -0.070 0.000 0.278 142 G C 0.221 175.188 174.900 0.111 0.000 1.307 142 G CA -0.532 44.658 45.100 0.149 0.000 1.016 142 G HN -0.120 nan 8.290 nan 0.000 0.503 143 N N -0.591 118.164 118.700 0.093 0.000 2.353 143 N HA -0.012 4.686 4.740 -0.070 0.000 0.248 143 N C 1.392 176.938 175.510 0.061 0.000 1.240 143 N CA -0.064 53.029 53.050 0.072 0.000 0.862 143 N CB 1.054 39.579 38.487 0.063 0.000 1.086 143 N HN 0.328 nan 8.380 nan 0.000 0.453 144 L N 0.556 121.811 121.223 0.052 0.000 2.418 144 L HA 0.068 4.366 4.340 -0.070 0.000 0.218 144 L C 0.597 177.490 176.870 0.038 0.000 1.125 144 L CA 1.011 55.877 54.840 0.043 0.000 0.835 144 L CB -0.044 42.037 42.059 0.037 0.000 0.953 144 L HN 0.365 nan 8.230 nan 0.000 0.454 145 K N -0.995 119.428 120.400 0.039 0.000 2.532 145 K HA 0.124 4.402 4.320 -0.070 0.000 0.265 145 K C 0.231 176.852 176.600 0.036 0.000 0.948 145 K CA -0.499 55.808 56.287 0.034 0.000 0.842 145 K CB 2.566 35.084 32.500 0.029 0.000 1.392 145 K HN -0.230 nan 8.250 nan 0.000 0.436 146 E N 0.700 120.919 120.200 0.033 0.000 2.085 146 E HA -0.102 4.206 4.350 -0.070 0.000 0.194 146 E C -0.039 176.580 176.600 0.031 0.000 0.994 146 E CA 1.505 57.925 56.400 0.033 0.000 0.801 146 E CB 0.335 30.053 29.700 0.029 0.000 0.743 146 E HN 0.513 nan 8.360 nan 0.000 0.453 151 Q N 1.599 121.427 119.800 0.047 0.000 2.342 151 Q HA 0.508 4.806 4.340 -0.070 0.000 0.267 151 Q C -2.702 173.336 176.000 0.064 0.000 1.038 151 Q CA -1.868 53.973 55.803 0.063 0.000 0.832 151 Q CB 2.947 31.723 28.738 0.063 0.000 1.323 151 Q HN 0.273 nan 8.270 nan 0.000 0.448 152 P HA 0.026 nan 4.420 nan 0.000 0.277 152 P C 0.177 177.523 177.300 0.077 0.000 1.240 152 P CA -0.118 63.027 63.100 0.075 0.000 0.798 152 P CB 1.603 33.353 31.700 0.083 0.000 0.979 153 S N 1.148 116.875 115.700 0.045 0.000 2.371 153 S HA 0.017 4.445 4.470 -0.070 0.000 0.224 153 S C 0.905 175.516 174.600 0.019 0.000 1.029 153 S CA 1.043 59.259 58.200 0.026 0.000 0.978 153 S CB -0.428 62.780 63.200 0.013 0.000 0.833 153 S HN 0.485 nan 8.310 nan 0.000 0.466 154 V N -0.910 118.999 119.914 -0.008 0.000 3.130 154 V HA 0.671 4.749 4.120 -0.070 0.000 0.310 154 V C -0.366 175.680 176.094 -0.080 0.000 1.158 154 V CA -1.510 60.710 62.300 -0.133 0.000 1.029 154 V CB 1.162 32.677 31.823 -0.513 0.000 1.057 154 V HN 0.231 nan 8.190 nan 0.000 0.436 155 L N 2.818 123.943 121.223 -0.164 0.000 2.653 155 L HA 0.179 4.477 4.340 -0.070 0.000 0.288 155 L C 0.264 176.947 176.870 -0.312 0.000 1.243 155 L CA 1.356 55.879 54.840 -0.529 0.000 0.906 155 L CB -0.198 41.535 42.059 -0.544 0.000 1.154 155 L HN 0.856 nan 8.230 nan 0.000 0.498 156 Q N 3.755 123.372 119.800 -0.307 0.000 2.257 156 Q HA 0.610 4.908 4.340 -0.070 0.000 0.262 156 Q C -1.053 174.857 176.000 -0.150 0.000 0.997 156 Q CA -0.547 55.163 55.803 -0.156 0.000 0.873 156 Q CB 2.308 30.993 28.738 -0.088 0.000 1.312 156 Q HN 0.563 nan 8.270 nan 0.000 0.450 157 V N 1.285 121.150 119.914 -0.082 0.000 2.760 157 V HA 0.744 4.822 4.120 -0.070 0.000 0.309 157 V C -1.537 174.548 176.094 -0.015 0.000 1.077 157 V CA -0.647 61.614 62.300 -0.064 0.000 0.910 157 V CB 2.233 34.012 31.823 -0.074 0.000 1.008 157 V HN 0.527 nan 8.190 nan 0.000 0.424 158 V N 6.169 126.084 119.914 0.002 0.000 2.932 158 V HA 0.670 4.748 4.120 -0.070 0.000 0.307 158 V C -1.214 174.896 176.094 0.027 0.000 1.147 158 V CA -0.667 61.656 62.300 0.039 0.000 0.951 158 V CB 2.660 34.527 31.823 0.073 0.000 1.031 158 V HN 0.991 nan 8.190 nan 0.000 0.426 159 N N 5.862 124.593 118.700 0.051 0.000 2.421 159 N HA 0.724 5.422 4.740 -0.070 0.000 0.285 159 N C -1.183 174.349 175.510 0.035 0.000 1.027 159 N CA -0.157 52.906 53.050 0.021 0.000 0.918 159 N CB 1.785 40.302 38.487 0.050 0.000 1.152 159 N HN 0.599 nan 8.380 nan 0.000 0.485 160 L N 2.602 123.795 121.223 -0.050 0.000 2.422 160 L HA 0.537 4.835 4.340 -0.070 0.000 0.264 160 L C -2.440 174.360 176.870 -0.116 0.000 0.984 160 L CA -1.910 52.840 54.840 -0.151 0.000 0.819 160 L CB 3.226 45.288 42.059 0.004 0.000 1.330 160 L HN 0.268 nan 8.230 nan 0.000 0.410 161 P HA 0.251 nan 4.420 nan 0.000 0.285 161 P C -0.379 176.902 177.300 -0.032 0.000 1.259 161 P CA -0.249 62.782 63.100 -0.115 0.000 0.794 161 P CB 1.073 32.666 31.700 -0.179 0.000 0.940 162 I N 2.369 122.957 120.570 0.030 0.000 2.752 162 I HA 0.016 4.144 4.170 -0.070 0.000 0.287 162 I C 0.661 176.724 176.117 -0.089 0.000 1.188 162 I CA 0.174 61.453 61.300 -0.034 0.000 1.427 162 I CB 0.414 38.347 38.000 -0.112 0.000 1.365 162 I HN 0.072 nan 8.210 nan 0.000 0.585 163 V N 5.582 125.409 119.914 -0.145 0.000 2.630 163 V HA 0.187 4.265 4.120 -0.070 0.000 0.305 163 V C -0.109 175.874 176.094 -0.185 0.000 1.046 163 V CA -0.897 61.269 62.300 -0.223 0.000 0.934 163 V CB 1.728 33.265 31.823 -0.478 0.000 1.003 163 V HN 0.639 nan 8.190 nan 0.000 0.451 164 E N 2.825 122.931 120.200 -0.156 0.000 2.465 164 E HA 0.055 4.363 4.350 -0.070 0.000 0.260 164 E C 1.126 177.667 176.600 -0.098 0.000 0.980 164 E CA 0.182 56.518 56.400 -0.108 0.000 0.927 164 E CB 0.289 29.941 29.700 -0.080 0.000 0.934 164 E HN 0.400 nan 8.360 nan 0.000 0.459 165 R N 3.844 124.314 120.500 -0.049 0.000 2.103 165 R HA -0.156 4.142 4.340 -0.070 0.000 0.242 165 R C -0.781 175.526 176.300 0.012 0.000 1.142 165 R CA 1.527 57.626 56.100 -0.002 0.000 0.960 165 R CB -1.322 28.997 30.300 0.032 0.000 0.858 165 R HN 0.478 nan 8.270 nan 0.000 0.439 166 P HA -0.105 nan 4.420 nan 0.000 0.216 166 P C 1.434 178.740 177.300 0.011 0.000 1.150 166 P CA 0.991 64.100 63.100 0.015 0.000 0.837 166 P CB 0.042 31.747 31.700 0.007 0.000 0.786 167 V N -0.736 119.155 119.914 -0.039 0.000 2.358 167 V HA -0.262 3.816 4.120 -0.070 0.000 0.246 167 V C 2.520 178.569 176.094 -0.075 0.000 1.047 167 V CA 1.872 64.130 62.300 -0.069 0.000 1.035 167 V CB -1.424 30.306 31.823 -0.154 0.000 0.658 167 V HN 0.205 nan 8.190 nan 0.000 0.452 168 c N -0.101 118.427 118.600 -0.120 0.000 2.413 168 c HA -0.198 4.330 4.570 -0.070 0.000 0.276 168 c C 2.763 177.018 174.090 0.275 0.000 1.236 168 c CA 1.142 57.478 56.329 0.013 0.000 1.735 168 c CB -1.029 41.469 42.510 -0.019 0.000 2.031 168 c HN 0.529 nan 8.230 nan 0.000 0.474 169 K N 0.421 120.935 120.400 0.189 0.000 2.057 169 K HA -0.151 4.127 4.320 -0.070 0.000 0.207 169 K C 1.304 177.995 176.600 0.152 0.000 1.049 169 K CA 1.566 57.959 56.287 0.176 0.000 0.931 169 K CB -0.313 32.254 32.500 0.113 0.000 0.714 169 K HN 0.454 nan 8.250 nan 0.000 0.440 170 D N -0.092 120.384 120.400 0.127 0.000 2.363 170 D HA -0.060 4.538 4.640 -0.070 0.000 0.220 170 D C 1.596 177.987 176.300 0.150 0.000 0.994 170 D CA 0.687 54.755 54.000 0.114 0.000 0.890 170 D CB 0.159 41.011 40.800 0.087 0.000 0.906 170 D HN 0.173 nan 8.370 nan 0.000 0.530 171 S N -1.738 114.093 115.700 0.218 0.000 2.548 171 S HA 0.078 4.506 4.470 -0.070 0.000 0.215 171 S C 0.878 175.618 174.600 0.232 0.000 0.976 171 S CA -0.108 58.255 58.200 0.272 0.000 0.908 171 S CB 0.570 64.046 63.200 0.460 0.000 0.781 171 S HN 0.056 nan 8.310 nan 0.000 0.519 172 T N 0.008 114.683 114.554 0.202 0.000 2.853 172 T HA 0.476 4.784 4.350 -0.070 0.000 0.311 172 T C -0.161 174.599 174.700 0.099 0.000 1.307 172 T CA -0.793 61.407 62.100 0.167 0.000 1.019 172 T CB 1.610 70.611 68.868 0.221 0.000 1.264 172 T HN 0.134 nan 8.240 nan 0.000 0.497 173 R N 1.405 121.940 120.500 0.058 0.000 2.280 173 R HA 0.280 4.578 4.340 -0.070 0.000 0.195 173 R C 0.638 176.919 176.300 -0.031 0.000 0.935 173 R CA -0.032 56.077 56.100 0.014 0.000 1.033 173 R CB 0.139 30.440 30.300 0.001 0.000 0.964 173 R HN 0.464 nan 8.270 nan 0.000 0.489 174 I N 2.181 122.718 120.570 -0.055 0.000 2.588 174 I HA 0.003 4.131 4.170 -0.070 0.000 0.283 174 I C 0.854 176.903 176.117 -0.114 0.000 1.119 174 I CA -0.066 61.130 61.300 -0.174 0.000 1.419 174 I CB 0.421 38.168 38.000 -0.423 0.000 1.394 174 I HN 0.040 nan 8.210 nan 0.000 0.562 175 R N 5.877 126.297 120.500 -0.133 0.000 2.421 175 R HA 0.181 4.479 4.340 -0.070 0.000 0.305 175 R C -0.728 175.544 176.300 -0.047 0.000 1.039 175 R CA -0.340 55.715 56.100 -0.075 0.000 1.003 175 R CB 0.337 30.586 30.300 -0.086 0.000 0.959 175 R HN 0.353 nan 8.270 nan 0.000 0.427 176 I N 4.485 125.074 120.570 0.031 0.000 2.353 176 I HA 0.165 4.293 4.170 -0.070 0.000 0.293 176 I C 0.926 177.102 176.117 0.099 0.000 0.992 176 I CA -0.211 61.156 61.300 0.111 0.000 1.268 176 I CB 1.204 39.326 38.000 0.203 0.000 1.387 176 I HN 0.735 nan 8.210 nan 0.000 0.478 177 T N 0.470 115.093 114.554 0.115 0.000 2.938 177 T HA 0.355 4.663 4.350 -0.070 0.000 0.285 177 T C 0.638 175.410 174.700 0.119 0.000 1.028 177 T CA -0.597 61.553 62.100 0.083 0.000 1.005 177 T CB 1.591 70.484 68.868 0.042 0.000 1.157 177 T HN 0.411 nan 8.240 nan 0.000 0.550 178 D N 0.465 120.912 120.400 0.078 0.000 2.309 178 D HA -0.038 4.560 4.640 -0.070 0.000 0.212 178 D C 1.171 177.523 176.300 0.087 0.000 0.968 178 D CA 0.729 54.776 54.000 0.078 0.000 0.882 178 D CB -0.155 40.656 40.800 0.018 0.000 0.918 178 D HN 0.480 nan 8.370 nan 0.000 0.503 179 N N -0.148 118.605 118.700 0.088 0.000 2.370 179 N HA 0.057 4.755 4.740 -0.070 0.000 0.198 179 N C 0.131 175.787 175.510 0.245 0.000 1.156 179 N CA 0.255 53.372 53.050 0.113 0.000 0.839 179 N CB 0.422 38.929 38.487 0.033 0.000 0.989 179 N HN 0.293 nan 8.380 nan 0.000 0.468 180 M N 0.188 119.965 119.600 0.295 0.000 2.518 180 M HA 0.454 4.892 4.480 -0.070 0.000 0.300 180 M C -1.055 175.463 176.300 0.364 0.000 1.175 180 M CA -1.042 54.441 55.300 0.306 0.000 0.890 180 M CB 2.444 35.264 32.600 0.367 0.000 1.710 180 M HN -0.062 nan 8.290 nan 0.000 0.453 181 F N 0.185 120.216 119.950 0.134 0.000 2.629 181 F HA 0.920 5.404 4.527 -0.070 0.000 0.316 181 F C -0.906 174.775 175.800 -0.198 0.000 1.081 181 F CA -1.411 56.567 58.000 -0.036 0.000 0.954 181 F CB 0.912 39.809 39.000 -0.171 0.000 1.337 181 F HN 0.807 nan 8.300 nan 0.000 0.474 182 c N 1.702 120.158 118.600 -0.239 0.000 2.667 182 c HA 1.021 5.549 4.570 -0.070 0.000 0.323 182 c C -0.584 173.374 174.090 -0.220 0.000 1.214 182 c CA -0.066 55.893 56.329 -0.616 0.000 1.721 182 c CB 0.727 42.399 42.510 -1.396 0.000 2.275 182 c HN 1.524 nan 8.230 nan 0.000 0.491 183 A N 1.626 124.380 122.820 -0.109 0.000 2.520 183 A HA 0.730 5.008 4.320 -0.070 0.000 0.298 183 A C -1.514 176.158 177.584 0.147 0.000 1.051 183 A CA -0.456 51.589 52.037 0.012 0.000 0.690 183 A CB 0.636 19.636 19.000 -0.000 0.000 1.281 183 A HN 0.904 nan 8.150 nan 0.000 0.402 184 Y N 1.215 121.627 120.300 0.186 0.000 2.336 184 Y HA 0.224 4.731 4.550 -0.071 0.000 0.331 184 Y C 1.524 177.546 175.900 0.203 0.000 1.211 184 Y CA 0.346 58.545 58.100 0.164 0.000 1.346 184 Y CB 1.001 39.514 38.460 0.088 0.000 1.271 184 Y HN 0.760 nan 8.280 nan 0.000 0.538 185 K N 1.426 122.058 120.400 0.386 0.000 2.432 185 K HA -0.020 4.258 4.320 -0.070 0.000 0.196 185 K C 0.093 176.797 176.600 0.173 0.000 1.038 185 K CA 0.250 56.716 56.287 0.298 0.000 0.986 185 K CB -0.046 32.604 32.500 0.251 0.000 0.782 185 K HN 0.597 nan 8.250 nan 0.000 0.485 186 K N 0.814 121.007 120.400 -0.345 0.000 2.239 186 K HA -0.262 4.016 4.320 -0.070 0.000 0.548 186 K C -0.205 176.209 176.600 -0.310 0.000 2.173 186 K CA 1.123 57.088 56.287 -0.538 0.000 1.637 186 K CB -0.095 31.683 32.500 -1.203 0.000 1.787 186 K HN 0.196 nan 8.250 nan 0.000 0.739 187 R N -0.600 119.828 120.500 -0.119 0.000 2.922 187 R HA 0.765 5.064 4.340 -0.070 0.000 0.256 187 R C -0.373 176.051 176.300 0.208 0.000 1.138 187 R CA -0.621 55.532 56.100 0.089 0.000 0.995 187 R CB 2.291 32.610 30.300 0.032 0.000 1.226 187 R HN 0.873 nan 8.270 nan 0.000 0.481 188 G N 0.915 109.820 108.800 0.175 0.000 2.326 188 G HA2 0.243 4.161 3.960 -0.070 0.000 0.478 188 G HA3 0.243 4.161 3.960 -0.070 0.000 0.478 188 G C -2.054 172.929 174.900 0.138 0.000 1.551 188 G CA -0.684 44.510 45.100 0.156 0.000 0.946 188 G HN 0.557 nan 8.290 nan 0.000 0.671 189 D N -0.626 119.841 120.400 0.111 0.000 2.694 189 D HA 0.724 5.322 4.640 -0.070 0.000 0.260 189 D C 0.345 176.709 176.300 0.106 0.000 1.250 189 D CA 0.647 54.712 54.000 0.109 0.000 0.763 189 D CB 1.679 42.519 40.800 0.067 0.000 1.311 189 D HN 1.189 nan 8.370 nan 0.000 0.420 190 A N 0.288 123.179 122.820 0.120 0.000 2.296 190 A HA 0.654 4.932 4.320 -0.070 0.000 0.264 190 A C 0.201 177.823 177.584 0.064 0.000 1.097 190 A CA -0.122 51.973 52.037 0.096 0.000 0.811 190 A CB 0.566 19.627 19.000 0.102 0.000 1.072 190 A HN 0.656 nan 8.150 nan 0.000 0.495 191 c N -1.062 117.580 118.600 0.069 0.000 3.275 191 c HA 0.567 5.095 4.570 -0.070 0.000 0.373 191 c C 0.081 174.221 174.090 0.084 0.000 1.934 191 c CA -0.476 55.893 56.329 0.067 0.000 1.228 191 c CB 0.828 43.376 42.510 0.063 0.000 2.317 191 c HN 1.024 nan 8.230 nan 0.000 0.437 192 E N 0.016 120.266 120.200 0.083 0.000 2.529 192 E HA 0.348 4.656 4.350 -0.070 0.000 0.259 192 E C 1.003 177.669 176.600 0.109 0.000 0.966 192 E CA 1.522 57.980 56.400 0.096 0.000 0.937 192 E CB 0.034 29.782 29.700 0.080 0.000 0.923 192 E HN 1.328 nan 8.360 nan 0.000 0.468 193 G N 4.416 113.293 108.800 0.128 0.000 2.234 193 G HA2 -0.244 3.674 3.960 -0.070 0.000 0.235 193 G HA3 -0.244 3.674 3.960 -0.070 0.000 0.235 193 G C 0.616 175.614 174.900 0.165 0.000 0.997 193 G CA 0.295 45.481 45.100 0.145 0.000 0.623 193 G HN 0.677 nan 8.290 nan 0.000 0.514 194 D N 0.884 121.369 120.400 0.143 0.000 2.346 194 D HA 0.195 4.793 4.640 -0.070 0.000 0.206 194 D C 1.435 177.821 176.300 0.142 0.000 1.001 194 D CA 0.684 54.765 54.000 0.135 0.000 0.871 194 D CB 0.125 40.989 40.800 0.108 0.000 0.943 194 D HN 0.363 nan 8.370 nan 0.000 0.518 195 S N -0.586 115.208 115.700 0.156 0.000 2.558 195 S HA 0.278 4.706 4.470 -0.070 0.000 0.287 195 S C 1.584 176.242 174.600 0.097 0.000 1.321 195 S CA 0.906 59.205 58.200 0.165 0.000 1.048 195 S CB 0.936 64.308 63.200 0.287 0.000 0.844 195 S HN 0.477 nan 8.310 nan 0.000 0.512 196 G N 1.597 110.447 108.800 0.083 0.000 2.253 196 G HA2 -0.203 3.716 3.960 -0.070 0.000 0.251 196 G HA3 -0.203 3.716 3.960 -0.070 0.000 0.251 196 G C 0.449 175.436 174.900 0.145 0.000 0.998 196 G CA 0.069 45.215 45.100 0.077 0.000 0.621 196 G HN 1.141 nan 8.290 nan 0.000 0.524 197 G N 0.941 109.840 108.800 0.164 0.000 2.634 197 G HA2 0.583 4.501 3.960 -0.070 0.000 0.255 197 G HA3 0.583 4.501 3.960 -0.070 0.000 0.255 197 G C -2.014 173.021 174.900 0.225 0.000 1.205 197 G CA -0.190 45.018 45.100 0.181 0.000 0.884 197 G HN 0.373 nan 8.290 nan 0.000 0.549 198 P HA 0.296 nan 4.420 nan 0.000 0.286 198 P C -1.355 176.122 177.300 0.295 0.000 1.261 198 P CA -0.567 62.688 63.100 0.258 0.000 0.821 198 P CB 1.437 33.271 31.700 0.224 0.000 1.013 199 F N 4.480 124.530 119.950 0.167 0.000 2.361 199 F HA 0.408 4.893 4.527 -0.069 0.000 0.364 199 F C -0.586 175.288 175.800 0.123 0.000 1.117 199 F CA -0.714 57.342 58.000 0.094 0.000 1.071 199 F CB 0.697 39.665 39.000 -0.054 0.000 1.188 199 F HN 0.161 nan 8.300 nan 0.000 0.464 200 V N 4.574 124.433 119.914 -0.091 0.000 2.815 200 V HA 0.716 4.794 4.120 -0.070 0.000 0.314 200 V C -0.650 175.483 176.094 0.066 0.000 1.064 200 V CA -0.955 61.403 62.300 0.095 0.000 0.952 200 V CB 2.000 33.945 31.823 0.203 0.000 1.020 200 V HN 0.818 nan 8.190 nan 0.000 0.439 201 M N 2.645 122.352 119.600 0.179 0.000 2.518 201 M HA 0.553 4.991 4.480 -0.070 0.000 0.300 201 M C -0.820 175.427 176.300 -0.089 0.000 1.175 201 M CA -0.608 54.723 55.300 0.052 0.000 0.890 201 M CB 2.702 35.318 32.600 0.027 0.000 1.710 201 M HN 0.763 nan 8.290 nan 0.000 0.453 202 K N 1.302 121.399 120.400 -0.505 0.000 2.281 202 K HA 0.341 4.619 4.320 -0.070 0.000 0.272 202 K C 0.295 176.663 176.600 -0.386 0.000 1.048 202 K CA -0.156 55.614 56.287 -0.863 0.000 0.898 202 K CB 1.417 32.998 32.500 -1.532 0.000 1.128 202 K HN 0.769 nan 8.250 nan 0.000 0.460 203 S N 3.990 119.591 115.700 -0.166 0.000 2.159 203 S HA -0.186 4.242 4.470 -0.070 0.000 0.163 203 S C 0.855 175.376 174.600 -0.131 0.000 1.394 203 S CA 1.585 59.733 58.200 -0.086 0.000 2.434 203 S CB -0.265 62.969 63.200 0.057 0.000 0.341 203 S HN 1.035 nan 8.310 nan 0.000 0.348 204 N N 1.609 120.307 118.700 -0.004 0.000 2.231 204 N HA -0.314 4.384 4.740 -0.070 0.000 0.232 204 N C -0.115 175.392 175.510 -0.005 0.000 1.357 204 N CA 1.709 54.767 53.050 0.014 0.000 0.795 204 N CB -2.394 36.127 38.487 0.057 0.000 1.266 204 N HN 0.633 nan 8.380 nan 0.000 0.616 205 N N -1.874 116.797 118.700 -0.049 0.000 2.714 205 N HA -0.212 4.486 4.740 -0.070 0.000 0.250 205 N C -0.851 174.589 175.510 -0.116 0.000 1.117 205 N CA 1.257 54.246 53.050 -0.101 0.000 0.719 205 N CB -1.074 37.377 38.487 -0.059 0.000 1.081 205 N HN 0.698 nan 8.380 nan 0.000 0.557 206 R N -0.919 119.520 120.500 -0.100 0.000 2.532 206 R HA 0.348 4.646 4.340 -0.070 0.000 0.295 206 R C -0.329 175.818 176.300 -0.255 0.000 0.968 206 R CA -0.601 55.416 56.100 -0.137 0.000 0.916 206 R CB 0.772 30.957 30.300 -0.192 0.000 1.124 206 R HN 0.058 nan 8.270 nan 0.000 0.463 207 W N 2.285 123.456 121.300 -0.215 0.000 2.287 207 W HA 0.225 4.847 4.660 -0.063 0.000 0.313 207 W C -0.389 175.795 176.519 -0.557 0.000 1.267 207 W CA 0.141 57.321 57.345 -0.276 0.000 1.201 207 W CB 0.385 29.656 29.460 -0.315 0.000 1.196 207 W HN 0.406 nan 8.180 nan 0.000 0.536 208 Y N 1.308 121.599 120.300 -0.015 0.000 2.393 208 Y HA 0.207 4.715 4.550 -0.069 0.000 0.341 208 Y C 0.203 176.089 175.900 -0.024 0.000 0.988 208 Y CA -1.344 56.724 58.100 -0.052 0.000 1.078 208 Y CB 1.753 40.196 38.460 -0.029 0.000 1.203 208 Y HN 0.310 nan 8.280 nan 0.000 0.453 209 Q N 3.593 123.451 119.800 0.098 0.000 2.361 209 Q HA 0.189 4.487 4.340 -0.070 0.000 0.250 209 Q C 0.032 176.178 176.000 0.244 0.000 1.023 209 Q CA -0.367 55.517 55.803 0.134 0.000 0.915 209 Q CB 0.577 29.354 28.738 0.065 0.000 1.238 209 Q HN 0.760 nan 8.270 nan 0.000 0.451 210 M N 1.909 121.697 119.600 0.313 0.000 2.501 210 M HA 0.272 4.710 4.480 -0.070 0.000 0.261 210 M C 0.733 177.274 176.300 0.401 0.000 1.129 210 M CA 0.493 55.965 55.300 0.287 0.000 1.126 210 M CB 0.081 32.788 32.600 0.178 0.000 1.359 210 M HN 0.552 nan 8.290 nan 0.000 0.471 211 G N 0.358 109.457 108.800 0.498 0.000 2.694 211 G HA2 0.739 4.657 3.960 -0.070 0.000 0.290 211 G HA3 0.739 4.657 3.960 -0.070 0.000 0.290 211 G C -1.482 173.646 174.900 0.379 0.000 1.386 211 G CA -0.602 44.757 45.100 0.433 0.000 0.872 211 G HN 0.132 nan 8.290 nan 0.000 0.475 212 I N 0.560 121.319 120.570 0.315 0.000 2.498 212 I HA 0.261 4.389 4.170 -0.070 0.000 0.290 212 I C -0.009 176.266 176.117 0.264 0.000 1.032 212 I CA -1.095 60.375 61.300 0.284 0.000 1.073 212 I CB 2.384 40.511 38.000 0.213 0.000 1.251 212 I HN 0.147 nan 8.210 nan 0.000 0.426 213 V N 4.890 124.963 119.914 0.265 0.000 2.509 213 V HA -0.055 4.023 4.120 -0.070 0.000 0.297 213 V C 0.920 177.043 176.094 0.048 0.000 1.014 213 V CA 0.796 63.127 62.300 0.053 0.000 1.127 213 V CB 0.693 32.587 31.823 0.119 0.000 0.925 213 V HN 0.989 nan 8.190 nan 0.000 0.480 214 S N 5.241 120.891 115.700 -0.084 0.000 3.066 214 S HA 0.315 4.743 4.470 -0.070 0.000 0.235 214 S C 0.034 174.788 174.600 0.256 0.000 0.995 214 S CA 0.044 58.358 58.200 0.189 0.000 0.835 214 S CB 0.512 63.841 63.200 0.214 0.000 0.814 214 S HN 0.890 nan 8.310 nan 0.000 0.594 215 W N -0.202 121.050 121.300 -0.081 0.000 2.959 215 W HA 0.623 5.240 4.660 -0.070 0.000 0.358 215 W C -0.644 175.867 176.519 -0.014 0.000 1.228 215 W CA -0.552 56.741 57.345 -0.087 0.000 1.183 215 W CB 0.363 29.743 29.460 -0.134 0.000 1.467 215 W HN 0.517 nan 8.180 nan 0.000 0.578 216 G N 0.417 109.384 108.800 0.278 0.000 2.466 216 G HA2 0.467 4.385 3.960 -0.070 0.000 0.291 216 G HA3 0.467 4.385 3.960 -0.070 0.000 0.291 216 G C -2.104 172.945 174.900 0.248 0.000 1.460 216 G CA -0.835 44.338 45.100 0.121 0.000 0.791 216 G HN 0.522 nan 8.290 nan 0.000 0.505 220 c N 0.630 119.249 118.600 0.031 0.000 3.370 220 c HA 0.803 5.331 4.570 -0.070 0.000 0.190 220 c C 0.060 174.161 174.090 0.018 0.000 1.647 220 c CA -0.644 55.702 56.329 0.028 0.000 1.277 220 c CB -1.311 41.221 42.510 0.038 0.000 2.037 220 c HN 0.646 nan 8.230 nan 0.000 0.537 221 R N 0.152 120.633 120.500 -0.033 0.000 3.681 221 R HA 0.138 4.436 4.340 -0.070 0.000 0.252 221 R C -2.142 174.108 176.300 -0.082 0.000 1.000 221 R CA -0.721 55.356 56.100 -0.039 0.000 1.056 221 R CB 0.575 30.861 30.300 -0.023 0.000 1.243 221 R HN 0.178 nan 8.270 nan 0.000 0.549 222 D N 0.941 121.307 120.400 -0.056 0.000 2.487 222 D HA 0.197 4.795 4.640 -0.070 0.000 0.243 222 D C 1.425 177.670 176.300 -0.093 0.000 1.154 222 D CA 2.288 56.248 54.000 -0.066 0.000 0.876 222 D CB 0.827 41.614 40.800 -0.022 0.000 1.161 222 D HN 0.775 nan 8.370 nan 0.000 0.478 223 G N 1.762 110.465 108.800 -0.161 0.000 2.179 223 G HA2 -0.255 3.663 3.960 -0.070 0.000 0.260 223 G HA3 -0.255 3.663 3.960 -0.070 0.000 0.260 223 G C 0.398 175.165 174.900 -0.223 0.000 0.977 223 G CA 0.159 45.188 45.100 -0.119 0.000 0.641 223 G HN 0.429 nan 8.290 nan 0.000 0.533 224 K N -0.497 119.669 120.400 -0.389 0.000 2.166 224 K HA 0.769 5.047 4.320 -0.070 0.000 0.245 224 K C -0.838 175.296 176.600 -0.777 0.000 0.967 224 K CA -0.601 55.488 56.287 -0.329 0.000 0.863 224 K CB 1.529 33.973 32.500 -0.094 0.000 1.107 224 K HN 0.212 nan 8.250 nan 0.000 0.436 225 Y N -1.519 118.784 120.300 0.005 0.000 2.553 225 Y HA 0.378 4.886 4.550 -0.070 0.000 0.347 225 Y C 0.720 176.479 175.900 -0.233 0.000 1.019 225 Y CA -1.109 56.910 58.100 -0.134 0.000 1.032 225 Y CB 1.928 40.223 38.460 -0.276 0.000 1.284 225 Y HN 0.702 nan 8.280 nan 0.000 0.466 226 G N 1.345 110.088 108.800 -0.095 0.000 2.432 226 G HA2 0.419 4.337 3.960 -0.070 0.000 0.257 226 G HA3 0.419 4.337 3.960 -0.070 0.000 0.257 226 G C -1.343 173.157 174.900 -0.667 0.000 1.238 226 G CA -0.086 44.844 45.100 -0.282 0.000 0.838 226 G HN 0.333 nan 8.290 nan 0.000 0.547 227 F N 0.460 119.846 119.950 -0.941 0.000 2.450 227 F HA 0.556 5.041 4.527 -0.070 0.000 0.332 227 F C -0.368 174.766 175.800 -1.109 0.000 1.093 227 F CA -0.357 57.034 58.000 -1.015 0.000 1.003 227 F CB 2.024 40.065 39.000 -1.599 0.000 1.151 227 F HN 0.335 nan 8.300 nan 0.000 0.474 228 Y N 0.007 119.952 120.300 -0.592 0.000 2.442 228 Y HA 0.372 4.879 4.550 -0.071 0.000 0.344 228 Y C 0.094 175.741 175.900 -0.422 0.000 0.976 228 Y CA -1.337 56.374 58.100 -0.649 0.000 1.040 228 Y CB 1.813 39.456 38.460 -1.361 0.000 1.228 228 Y HN 0.416 nan 8.280 nan 0.000 0.451 229 T N 2.858 117.421 114.554 0.015 0.000 2.853 229 T HA -0.047 4.261 4.350 -0.070 0.000 0.298 229 T C -0.192 174.661 174.700 0.255 0.000 0.978 229 T CA -0.016 62.173 62.100 0.148 0.000 1.152 229 T CB -0.174 68.797 68.868 0.173 0.000 0.914 229 T HN 0.454 nan 8.240 nan 0.000 0.539 230 H N 4.493 123.708 119.070 0.241 0.000 3.067 230 H HA 0.173 4.687 4.556 -0.070 0.000 0.265 230 H C 1.001 176.490 175.328 0.269 0.000 1.234 230 H CA -0.621 55.648 56.048 0.368 0.000 1.452 230 H CB -0.090 29.864 29.762 0.320 0.000 1.527 230 H HN 0.392 nan 8.280 nan 0.000 0.486 231 V N 5.974 126.169 119.914 0.470 0.000 2.287 231 V HA -0.295 3.783 4.120 -0.070 0.000 0.248 231 V C 2.228 178.535 176.094 0.354 0.000 1.053 231 V CA 1.971 64.489 62.300 0.363 0.000 1.027 231 V CB -0.917 31.096 31.823 0.318 0.000 0.646 231 V HN 0.618 nan 8.190 nan 0.000 0.447 232 F N 1.292 121.453 119.950 0.351 0.000 2.126 232 F HA -0.166 4.318 4.527 -0.071 0.000 0.299 232 F C 2.591 178.484 175.800 0.156 0.000 1.096 232 F CA 1.643 59.787 58.000 0.239 0.000 1.255 232 F CB -0.342 38.787 39.000 0.215 0.000 0.997 232 F HN -0.047 nan 8.300 nan 0.000 0.479 233 R N 0.354 120.802 120.500 -0.087 0.000 2.159 233 R HA -0.088 4.210 4.340 -0.070 0.000 0.237 233 R C 1.720 177.902 176.300 -0.197 0.000 1.131 233 R CA 1.267 57.178 56.100 -0.315 0.000 0.982 233 R CB -0.728 29.346 30.300 -0.376 0.000 0.868 233 R HN 0.387 nan 8.270 nan 0.000 0.453 234 L N 0.100 121.299 121.223 -0.040 0.000 2.769 234 L HA 0.165 4.463 4.340 -0.070 0.000 0.240 234 L C 2.038 178.998 176.870 0.149 0.000 1.163 234 L CA -0.037 54.863 54.840 0.101 0.000 0.962 234 L CB 0.133 42.295 42.059 0.172 0.000 1.258 234 L HN -0.041 nan 8.230 nan 0.000 0.513 235 K N 0.844 121.217 120.400 -0.044 0.000 2.155 235 K HA -0.124 4.154 4.320 -0.070 0.000 0.203 235 K C 1.865 178.453 176.600 -0.021 0.000 1.052 235 K CA 1.035 57.310 56.287 -0.019 0.000 0.948 235 K CB 0.244 32.694 32.500 -0.084 0.000 0.728 235 K HN 0.218 nan 8.250 nan 0.000 0.448 236 K N -0.346 120.024 120.400 -0.049 0.000 2.063 236 K HA -0.210 4.068 4.320 -0.070 0.000 0.208 236 K C 1.802 178.420 176.600 0.031 0.000 1.048 236 K CA 1.772 58.048 56.287 -0.020 0.000 0.928 236 K CB -0.276 32.214 32.500 -0.018 0.000 0.713 236 K HN 0.298 nan 8.250 nan 0.000 0.442 237 W N 1.832 123.104 121.300 -0.047 0.000 2.355 237 W HA -0.173 4.445 4.660 -0.071 0.000 0.309 237 W C 1.530 178.002 176.519 -0.077 0.000 1.206 237 W CA 1.387 58.699 57.345 -0.055 0.000 1.284 237 W CB -0.297 29.153 29.460 -0.016 0.000 1.145 237 W HN -0.065 nan 8.180 nan 0.000 0.502 238 I N 0.421 120.918 120.570 -0.121 0.000 2.118 238 I HA -0.383 3.745 4.170 -0.070 0.000 0.241 238 I C 2.539 178.370 176.117 -0.477 0.000 1.070 238 I CA 2.019 63.083 61.300 -0.393 0.000 1.327 238 I CB -0.944 37.006 38.000 -0.084 0.000 1.034 238 I HN 0.070 nan 8.210 nan 0.000 0.405 239 Q N 1.360 120.990 119.800 -0.283 0.000 2.084 239 Q HA -0.245 4.053 4.340 -0.070 0.000 0.202 239 Q C 2.137 177.949 176.000 -0.313 0.000 0.978 239 Q CA 1.819 57.466 55.803 -0.261 0.000 0.844 239 Q CB -0.246 28.405 28.738 -0.144 0.000 0.898 239 Q HN 0.302 nan 8.270 nan 0.000 0.426 240 K N -0.858 119.358 120.400 -0.306 0.000 2.032 240 K HA -0.144 4.134 4.320 -0.070 0.000 0.209 240 K C 1.829 178.197 176.600 -0.386 0.000 1.048 240 K CA 1.627 57.742 56.287 -0.288 0.000 0.927 240 K CB -0.108 32.266 32.500 -0.211 0.000 0.712 240 K HN 0.165 nan 8.250 nan 0.000 0.441 241 V N 1.518 121.074 119.914 -0.598 0.000 2.307 241 V HA -0.247 3.831 4.120 -0.070 0.000 0.245 241 V C 2.317 178.065 176.094 -0.577 0.000 1.045 241 V CA 1.764 63.706 62.300 -0.597 0.000 1.024 241 V CB -0.307 30.906 31.823 -1.016 0.000 0.651 241 V HN 0.312 nan 8.190 nan 0.000 0.449 242 I N 0.110 120.198 120.570 -0.803 0.000 2.252 242 I HA -0.211 3.917 4.170 -0.070 0.000 0.245 242 I C 2.257 178.152 176.117 -0.371 0.000 1.102 242 I CA 1.508 62.306 61.300 -0.837 0.000 1.385 242 I CB -0.510 36.909 38.000 -0.968 0.000 1.064 242 I HN 0.300 nan 8.210 nan 0.000 0.414 243 D N 0.292 120.501 120.400 -0.318 0.000 2.144 243 D HA -0.244 4.354 4.640 -0.070 0.000 0.199 243 D C 2.062 178.232 176.300 -0.217 0.000 0.984 243 D CA 1.207 55.080 54.000 -0.211 0.000 0.834 243 D CB -0.199 40.490 40.800 -0.185 0.000 0.955 243 D HN 0.447 nan 8.370 nan 0.000 0.465 244 Q N -1.283 118.324 119.800 -0.321 0.000 2.096 244 Q HA -0.051 4.247 4.340 -0.070 0.000 0.197 244 Q C 0.140 175.823 176.000 -0.530 0.000 0.964 244 Q CA 0.689 56.186 55.803 -0.509 0.000 0.838 244 Q CB 0.225 28.482 28.738 -0.802 0.000 0.906 244 Q HN 0.095 nan 8.270 nan 0.000 0.444 245 F N 0.000 119.922 119.950 -0.046 0.000 2.286 245 F HA 0.000 4.485 4.527 -0.070 0.000 0.279 245 F CA 0.000 58.065 58.000 0.108 0.000 1.383 245 F CB 0.000 39.078 39.000 0.130 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574