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 3abe_1_C DATA FIRST_RESID 11 DATA SEQUENCE FGQVVADVLC EFLEVAVHLI LYVREVYPVG IFQKRKKYNV PVQMSCHPEL DATA SEQUENCE NQYIQDTLHC VKPLLEKNDV EKVVVVILDK EHRPVEKFVF EITQPXXXXI DATA SEQUENCE SSDSLLSHVE QLLAAFILKI SVCDAVLDHN PPGCTFTVLV HTREAATRNM DATA SEQUENCE EKIQVIKDFP WILADEQDVH MHDPRLIPLK TMTSDILKMQ LYVEERAHKG 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 11 F HA 0.000 nan 4.527 nan 0.000 0.279 11 F C 0.000 175.804 175.800 0.007 0.000 0.967 11 F CA 0.000 58.004 58.000 0.006 0.000 1.383 11 F CB 0.000 39.004 39.000 0.006 0.000 1.145 12 G N 1.673 110.181 108.800 -0.488 0.000 2.773 12 G HA2 -0.296 3.682 3.960 0.031 0.000 0.224 12 G HA3 -0.296 3.682 3.960 0.031 0.000 0.224 12 G C 1.123 175.920 174.900 -0.172 0.000 1.078 12 G CA 1.597 46.377 45.100 -0.533 0.000 0.724 12 G HN 0.649 nan 8.290 nan 0.000 0.620 13 Q N -0.264 119.511 119.800 -0.042 0.000 2.016 13 Q HA -0.057 4.302 4.340 0.031 0.000 0.200 13 Q C 2.951 178.965 176.000 0.023 0.000 0.978 13 Q CA 1.874 57.676 55.803 -0.002 0.000 0.833 13 Q CB -0.453 28.300 28.738 0.024 0.000 0.895 13 Q HN 0.539 nan 8.270 nan 0.000 0.427 14 V N -1.447 118.510 119.914 0.072 0.000 2.407 14 V HA -0.178 3.961 4.120 0.031 0.000 0.248 14 V C 2.259 178.395 176.094 0.070 0.000 1.055 14 V CA 1.356 63.705 62.300 0.082 0.000 1.049 14 V CB -1.128 30.762 31.823 0.111 0.000 0.662 14 V HN 0.122 nan 8.190 nan 0.000 0.455 15 V N 1.275 121.228 119.914 0.064 0.000 2.439 15 V HA -0.288 3.851 4.120 0.031 0.000 0.253 15 V C 3.003 179.097 176.094 0.000 0.000 1.074 15 V CA 2.380 64.693 62.300 0.021 0.000 1.076 15 V CB -1.522 30.269 31.823 -0.053 0.000 0.664 15 V HN 0.668 nan 8.190 nan 0.000 0.461 16 A N -0.145 122.670 122.820 -0.008 0.000 1.854 16 A HA -0.193 4.145 4.320 0.031 0.000 0.214 16 A C 2.037 179.637 177.584 0.026 0.000 1.192 16 A CA 1.658 53.694 52.037 -0.002 0.000 0.611 16 A CB -0.633 18.360 19.000 -0.012 0.000 0.832 16 A HN 0.501 nan 8.150 nan 0.000 0.442 17 D N -0.094 120.328 120.400 0.037 0.000 2.133 17 D HA -0.142 4.516 4.640 0.031 0.000 0.195 17 D C 2.053 178.395 176.300 0.071 0.000 0.997 17 D CA 1.490 55.522 54.000 0.053 0.000 0.840 17 D CB -0.565 40.265 40.800 0.051 0.000 0.947 17 D HN 0.184 nan 8.370 nan 0.000 0.452 18 V N 0.905 120.862 119.914 0.071 0.000 2.237 18 V HA -0.237 3.901 4.120 0.031 0.000 0.245 18 V C 2.729 178.893 176.094 0.117 0.000 1.046 18 V CA 1.301 63.658 62.300 0.095 0.000 1.007 18 V CB -0.533 31.328 31.823 0.062 0.000 0.638 18 V HN 0.175 nan 8.190 nan 0.000 0.445 19 L N -0.881 120.382 121.223 0.067 0.000 2.043 19 L HA -0.291 4.068 4.340 0.031 0.000 0.212 19 L C 2.614 179.552 176.870 0.113 0.000 1.075 19 L CA 1.917 56.810 54.840 0.088 0.000 0.752 19 L CB -0.704 41.372 42.059 0.029 0.000 0.891 19 L HN 0.429 nan 8.230 nan 0.000 0.432 20 C N -0.622 118.720 119.300 0.071 0.000 2.432 20 C HA -0.175 4.303 4.460 0.031 0.000 0.277 20 C C 2.782 177.813 174.990 0.067 0.000 1.249 20 C CA 1.018 60.064 59.018 0.047 0.000 1.725 20 C CB -0.622 27.144 27.740 0.043 0.000 2.028 20 C HN 0.562 nan 8.230 nan 0.000 0.477 21 E N -0.018 120.248 120.200 0.111 0.000 2.058 21 E HA -0.261 4.107 4.350 0.031 0.000 0.194 21 E C 1.889 178.627 176.600 0.231 0.000 0.997 21 E CA 1.535 58.016 56.400 0.135 0.000 0.801 21 E CB -0.316 29.466 29.700 0.138 0.000 0.746 21 E HN 0.603 nan 8.360 nan 0.000 0.450 22 F N 1.113 121.140 119.950 0.128 0.000 2.046 22 F HA -0.176 4.369 4.527 0.031 0.000 0.297 22 F C 1.879 177.689 175.800 0.018 0.000 1.123 22 F CA 1.617 59.683 58.000 0.109 0.000 1.199 22 F CB -0.499 38.455 39.000 -0.076 0.000 0.972 22 F HN 0.021 nan 8.300 nan 0.000 0.474 23 L N 0.241 121.337 121.223 -0.212 0.000 2.131 23 L HA -0.220 4.139 4.340 0.031 0.000 0.210 23 L C 2.509 179.196 176.870 -0.305 0.000 1.092 23 L CA 1.819 56.370 54.840 -0.482 0.000 0.759 23 L CB -0.853 41.001 42.059 -0.342 0.000 0.903 23 L HN 0.326 nan 8.230 nan 0.000 0.435 24 E N 0.145 120.271 120.200 -0.123 0.000 2.058 24 E HA -0.222 4.147 4.350 0.031 0.000 0.194 24 E C 2.159 178.782 176.600 0.038 0.000 0.997 24 E CA 1.928 58.317 56.400 -0.018 0.000 0.801 24 E CB 0.034 29.740 29.700 0.009 0.000 0.746 24 E HN 0.239 nan 8.360 nan 0.000 0.450 25 V N 1.211 121.111 119.914 -0.024 0.000 2.307 25 V HA -0.243 3.896 4.120 0.031 0.000 0.245 25 V C 2.511 178.583 176.094 -0.037 0.000 1.045 25 V CA 1.706 64.010 62.300 0.006 0.000 1.024 25 V CB -0.943 30.928 31.823 0.081 0.000 0.651 25 V HN 0.510 nan 8.190 nan 0.000 0.449 26 A N -0.064 122.609 122.820 -0.245 0.000 1.903 26 A HA -0.233 4.105 4.320 0.031 0.000 0.219 26 A C 2.420 179.937 177.584 -0.111 0.000 1.191 26 A CA 2.530 54.430 52.037 -0.229 0.000 0.638 26 A CB -0.878 17.856 19.000 -0.444 0.000 0.823 26 A HN 0.340 nan 8.150 nan 0.000 0.451 27 V N -0.839 118.996 119.914 -0.132 0.000 2.295 27 V HA -0.286 3.852 4.120 0.031 0.000 0.246 27 V C 2.357 178.363 176.094 -0.146 0.000 1.049 27 V CA 2.529 64.737 62.300 -0.152 0.000 1.024 27 V CB -1.076 30.658 31.823 -0.147 0.000 0.648 27 V HN 0.741 nan 8.190 nan 0.000 0.447 28 H N -0.902 118.120 119.070 -0.080 0.000 2.319 28 H HA -0.202 4.372 4.556 0.029 0.000 0.297 28 H C 1.951 177.291 175.328 0.019 0.000 1.097 28 H CA 2.144 58.209 56.048 0.029 0.000 1.285 28 H CB -0.298 29.500 29.762 0.060 0.000 1.368 28 H HN 0.246 nan 8.280 nan 0.000 0.495 29 L N 0.339 121.610 121.223 0.080 0.000 2.046 29 L HA -0.117 4.241 4.340 0.031 0.000 0.208 29 L C 2.020 178.859 176.870 -0.051 0.000 1.077 29 L CA 1.382 56.212 54.840 -0.017 0.000 0.747 29 L CB -0.534 41.516 42.059 -0.015 0.000 0.896 29 L HN 0.347 nan 8.230 nan 0.000 0.432 30 I N -1.333 119.156 120.570 -0.133 0.000 2.361 30 I HA -0.324 3.865 4.170 0.031 0.000 0.251 30 I C 2.284 178.263 176.117 -0.230 0.000 1.133 30 I CA 1.097 62.218 61.300 -0.298 0.000 1.413 30 I CB -0.203 37.487 38.000 -0.516 0.000 1.073 30 I HN 0.300 nan 8.210 nan 0.000 0.424 31 L N -0.785 120.353 121.223 -0.143 0.000 2.072 31 L HA -0.228 4.130 4.340 0.031 0.000 0.205 31 L C 2.636 179.529 176.870 0.039 0.000 1.079 31 L CA 1.359 56.178 54.840 -0.035 0.000 0.752 31 L CB -0.676 41.427 42.059 0.073 0.000 0.906 31 L HN 0.228 nan 8.230 nan 0.000 0.436 32 Y N 0.476 120.596 120.300 -0.300 0.000 2.070 32 Y HA -0.268 4.293 4.550 0.019 0.000 0.279 32 Y C 2.500 178.231 175.900 -0.281 0.000 1.134 32 Y CA 1.857 59.590 58.100 -0.613 0.000 1.113 32 Y CB -0.503 37.373 38.460 -0.973 0.000 0.981 32 Y HN -0.218 nan 8.280 nan 0.000 0.487 33 V N 1.154 121.058 119.914 -0.016 0.000 2.453 33 V HA -0.309 3.829 4.120 0.031 0.000 0.252 33 V C 1.729 177.780 176.094 -0.072 0.000 1.068 33 V CA 2.146 64.428 62.300 -0.031 0.000 1.070 33 V CB -0.540 31.318 31.823 0.058 0.000 0.664 33 V HN 0.376 nan 8.190 nan 0.000 0.461 34 R N -0.563 119.893 120.500 -0.074 0.000 2.426 34 R HA 0.207 4.565 4.340 0.031 0.000 0.263 34 R C 0.506 176.770 176.300 -0.060 0.000 0.961 34 R CA -0.291 55.794 56.100 -0.025 0.000 1.086 34 R CB -0.822 29.484 30.300 0.009 0.000 1.186 34 R HN 0.580 nan 8.270 nan 0.000 0.537 35 E N 0.089 120.209 120.200 -0.132 0.000 2.199 35 E HA -0.180 4.188 4.350 0.031 0.000 0.208 35 E C 0.630 177.193 176.600 -0.063 0.000 1.310 35 E CA 0.299 56.624 56.400 -0.124 0.000 0.709 35 E CB -1.055 28.558 29.700 -0.144 0.000 1.127 35 E HN 0.014 nan 8.360 nan 0.000 0.354 36 V N -0.741 119.157 119.914 -0.026 0.000 2.719 36 V HA -0.118 4.020 4.120 0.031 0.000 0.252 36 V C 0.679 176.588 176.094 -0.308 0.000 1.065 36 V CA 1.550 63.775 62.300 -0.125 0.000 1.086 36 V CB -0.281 31.489 31.823 -0.087 0.000 0.700 36 V HN 0.316 nan 8.190 nan 0.000 0.467 37 Y N -1.584 118.782 120.300 0.109 0.000 2.536 37 Y HA 0.553 5.120 4.550 0.029 0.000 0.347 37 Y C -2.324 173.685 175.900 0.181 0.000 1.000 37 Y CA -3.083 55.086 58.100 0.116 0.000 1.051 37 Y CB 0.917 39.427 38.460 0.083 0.000 1.259 37 Y HN -0.089 nan 8.280 nan 0.000 0.468 38 P HA -0.047 nan 4.420 nan 0.000 0.267 38 P C 0.666 178.166 177.300 0.333 0.000 1.201 38 P CA 0.230 63.442 63.100 0.186 0.000 0.775 38 P CB 0.758 32.520 31.700 0.104 0.000 0.854 39 V N 2.232 122.290 119.914 0.240 0.000 2.759 39 V HA -0.112 4.027 4.120 0.031 0.000 0.256 39 V C 2.284 178.604 176.094 0.377 0.000 1.080 39 V CA 2.465 64.975 62.300 0.351 0.000 1.101 39 V CB -1.314 30.598 31.823 0.148 0.000 0.698 39 V HN 0.834 nan 8.190 nan 0.000 0.477 40 G N 0.631 109.559 108.800 0.213 0.000 2.572 40 G HA2 -0.116 3.862 3.960 0.031 0.000 0.216 40 G HA3 -0.116 3.862 3.960 0.031 0.000 0.216 40 G C 1.359 176.317 174.900 0.096 0.000 1.133 40 G CA 0.749 45.931 45.100 0.137 0.000 0.791 40 G HN 0.703 nan 8.290 nan 0.000 0.538 41 I N -3.644 116.956 120.570 0.050 0.000 3.684 41 I HA 0.438 4.626 4.170 0.031 0.000 0.304 41 I C -0.009 175.993 176.117 -0.192 0.000 1.278 41 I CA -0.526 60.705 61.300 -0.115 0.000 1.272 41 I CB 0.014 37.841 38.000 -0.288 0.000 1.029 41 I HN -0.183 nan 8.210 nan 0.000 0.458 42 F N 1.445 121.454 119.950 0.098 0.000 2.432 42 F HA 0.584 5.120 4.527 0.015 0.000 0.329 42 F C 0.387 176.209 175.800 0.037 0.000 1.076 42 F CA -0.388 57.662 58.000 0.084 0.000 1.018 42 F CB 1.111 40.203 39.000 0.154 0.000 1.201 42 F HN -0.002 nan 8.300 nan 0.000 0.489 43 Q N 1.689 121.609 119.800 0.200 0.000 2.423 43 Q HA 0.374 4.732 4.340 0.031 0.000 0.278 43 Q C -1.439 174.577 176.000 0.026 0.000 1.097 43 Q CA -1.043 54.810 55.803 0.084 0.000 0.809 43 Q CB 2.180 30.941 28.738 0.038 0.000 1.391 43 Q HN 0.584 nan 8.270 nan 0.000 0.428 44 K N 2.659 123.053 120.400 -0.010 0.000 2.297 44 K HA 0.372 4.711 4.320 0.031 0.000 0.286 44 K C -0.135 176.440 176.600 -0.041 0.000 1.053 44 K CA -0.099 56.157 56.287 -0.052 0.000 0.940 44 K CB 1.245 33.716 32.500 -0.049 0.000 1.019 44 K HN 0.389 nan 8.250 nan 0.000 0.475 45 R N 1.407 121.873 120.500 -0.056 0.000 3.076 45 R HA 0.420 4.778 4.340 0.031 0.000 0.239 45 R C -1.008 175.262 176.300 -0.050 0.000 1.392 45 R CA -0.992 55.076 56.100 -0.054 0.000 1.044 45 R CB 1.714 31.973 30.300 -0.069 0.000 1.389 45 R HN 0.463 nan 8.270 nan 0.000 0.498 46 K N 1.444 121.814 120.400 -0.050 0.000 2.507 46 K HA 0.343 4.681 4.320 0.031 0.000 0.251 46 K C -1.488 175.070 176.600 -0.070 0.000 0.943 46 K CA -0.673 55.591 56.287 -0.039 0.000 0.794 46 K CB 1.329 33.813 32.500 -0.026 0.000 1.188 46 K HN 0.273 nan 8.250 nan 0.000 0.428 47 K N 3.214 123.575 120.400 -0.065 0.000 2.502 47 K HA 0.249 4.587 4.320 0.031 0.000 0.257 47 K C -1.071 175.495 176.600 -0.056 0.000 0.938 47 K CA -0.828 55.339 56.287 -0.201 0.000 0.819 47 K CB 1.306 33.598 32.500 -0.346 0.000 1.333 47 K HN 0.654 nan 8.250 nan 0.000 0.434 48 Y N 0.450 120.775 120.300 0.043 0.000 3.689 48 Y HA -0.283 4.285 4.550 0.030 0.000 0.221 48 Y C 0.045 175.970 175.900 0.042 0.000 1.247 48 Y CA 0.311 58.443 58.100 0.053 0.000 1.671 48 Y CB -2.587 35.928 38.460 0.091 0.000 1.521 48 Y HN 0.846 nan 8.280 nan 0.000 0.632 49 N N -1.547 117.211 118.700 0.097 0.000 2.708 49 N HA -0.184 4.574 4.740 0.031 0.000 0.251 49 N C -0.502 175.053 175.510 0.075 0.000 1.017 49 N CA 1.128 54.218 53.050 0.066 0.000 0.742 49 N CB -0.639 37.887 38.487 0.064 0.000 0.943 49 N HN 0.289 nan 8.380 nan 0.000 0.539 50 V N -0.050 119.913 119.914 0.082 0.000 3.049 50 V HA 0.386 4.524 4.120 0.031 0.000 0.309 50 V C -2.268 173.852 176.094 0.043 0.000 1.148 50 V CA -1.473 60.871 62.300 0.075 0.000 0.990 50 V CB 2.650 34.543 31.823 0.117 0.000 1.039 50 V HN -0.159 nan 8.190 nan 0.000 0.430 51 P HA 0.245 nan 4.420 nan 0.000 0.270 51 P C -0.854 176.427 177.300 -0.031 0.000 1.242 51 P CA 0.274 63.367 63.100 -0.013 0.000 0.768 51 P CB 0.466 32.156 31.700 -0.016 0.000 0.820 52 V N 1.408 121.289 119.914 -0.055 0.000 3.113 52 V HA 0.591 4.729 4.120 0.031 0.000 0.316 52 V C -0.649 175.343 176.094 -0.171 0.000 1.125 52 V CA -0.929 61.316 62.300 -0.092 0.000 1.026 52 V CB 2.271 34.075 31.823 -0.032 0.000 1.080 52 V HN 0.159 nan 8.190 nan 0.000 0.444 53 Q N 2.130 121.773 119.800 -0.262 0.000 2.341 53 Q HA 0.610 4.968 4.340 0.031 0.000 0.268 53 Q C -1.174 174.828 176.000 0.003 0.000 1.013 53 Q CA -0.432 55.192 55.803 -0.300 0.000 0.798 53 Q CB 1.930 30.068 28.738 -1.001 0.000 1.253 53 Q HN 0.746 nan 8.270 nan 0.000 0.457 54 M N 0.761 120.431 119.600 0.116 0.000 2.598 54 M HA 0.400 4.898 4.480 0.031 0.000 0.317 54 M C 0.252 176.731 176.300 0.298 0.000 1.179 54 M CA -0.800 54.577 55.300 0.129 0.000 0.936 54 M CB 1.746 34.221 32.600 -0.207 0.000 1.713 54 M HN 0.450 nan 8.290 nan 0.000 0.460 55 S N 0.255 116.139 115.700 0.306 0.000 2.525 55 S HA 0.261 4.750 4.470 0.031 0.000 0.278 55 S C 0.221 174.790 174.600 -0.052 0.000 1.234 55 S CA -0.587 57.552 58.200 -0.102 0.000 1.058 55 S CB 0.559 63.651 63.200 -0.180 0.000 0.983 55 S HN 0.787 nan 8.310 nan 0.000 0.495 56 C N 4.949 124.184 119.300 -0.110 0.000 2.589 56 C HA 0.354 4.833 4.460 0.031 0.000 0.307 56 C C 0.627 175.595 174.990 -0.036 0.000 1.328 56 C CA -0.625 58.360 59.018 -0.055 0.000 1.742 56 C CB -2.371 25.347 27.740 -0.037 0.000 2.037 56 C HN 0.880 nan 8.230 nan 0.000 0.592 57 H N 2.299 121.265 119.070 -0.174 0.000 2.597 57 H HA 0.173 4.746 4.556 0.027 0.000 0.303 57 H C -1.826 173.436 175.328 -0.110 0.000 1.057 57 H CA -1.399 54.556 56.048 -0.155 0.000 1.261 57 H CB 1.934 31.561 29.762 -0.225 0.000 1.397 57 H HN 0.077 nan 8.280 nan 0.000 0.461 58 P HA -0.137 nan 4.420 nan 0.000 0.216 58 P C 0.983 178.153 177.300 -0.217 0.000 1.153 58 P CA 0.967 63.920 63.100 -0.246 0.000 0.848 58 P CB 0.628 32.198 31.700 -0.218 0.000 0.787 59 E N -0.351 119.639 120.200 -0.351 0.000 2.077 59 E HA -0.148 4.220 4.350 0.031 0.000 0.193 59 E C 1.923 178.534 176.600 0.018 0.000 0.989 59 E CA 0.720 57.049 56.400 -0.118 0.000 0.800 59 E CB -1.330 28.337 29.700 -0.055 0.000 0.746 59 E HN 0.111 nan 8.360 nan 0.000 0.452 60 L N 0.937 122.202 121.223 0.070 0.000 2.093 60 L HA -0.110 4.249 4.340 0.031 0.000 0.208 60 L C 1.328 178.221 176.870 0.039 0.000 1.085 60 L CA 1.648 56.511 54.840 0.039 0.000 0.755 60 L CB -0.434 41.544 42.059 -0.134 0.000 0.904 60 L HN 0.046 nan 8.230 nan 0.000 0.435 61 N N -0.605 118.103 118.700 0.013 0.000 2.171 61 N HA -0.188 4.570 4.740 0.031 0.000 0.184 61 N C 1.827 177.349 175.510 0.019 0.000 1.021 61 N CA 1.164 54.247 53.050 0.055 0.000 0.854 61 N CB -0.327 38.193 38.487 0.055 0.000 0.994 61 N HN 0.377 nan 8.380 nan 0.000 0.426 62 Q N 0.171 119.965 119.800 -0.009 0.000 2.135 62 Q HA -0.138 4.220 4.340 0.031 0.000 0.204 62 Q C 1.850 177.794 176.000 -0.092 0.000 0.981 62 Q CA 1.292 57.065 55.803 -0.049 0.000 0.856 62 Q CB -0.569 28.151 28.738 -0.031 0.000 0.902 62 Q HN 0.506 nan 8.270 nan 0.000 0.425 63 Y N -0.275 119.952 120.300 -0.121 0.000 2.165 63 Y HA -0.177 4.391 4.550 0.030 0.000 0.286 63 Y C 1.650 177.434 175.900 -0.194 0.000 1.155 63 Y CA 1.848 59.867 58.100 -0.135 0.000 1.164 63 Y CB 0.003 38.468 38.460 0.008 0.000 0.978 63 Y HN 0.160 nan 8.280 nan 0.000 0.513 64 I N -0.558 120.016 120.570 0.007 0.000 2.339 64 I HA -0.240 3.949 4.170 0.031 0.000 0.245 64 I C 2.472 178.483 176.117 -0.177 0.000 1.096 64 I CA 1.116 62.400 61.300 -0.026 0.000 1.408 64 I CB -0.540 37.487 38.000 0.045 0.000 1.092 64 I HN 0.221 nan 8.210 nan 0.000 0.423 65 Q N 1.140 120.819 119.800 -0.203 0.000 2.062 65 Q HA -0.292 4.066 4.340 0.031 0.000 0.209 65 Q C 1.766 177.429 176.000 -0.562 0.000 0.996 65 Q CA 2.409 57.983 55.803 -0.382 0.000 0.859 65 Q CB 0.027 28.573 28.738 -0.321 0.000 0.920 65 Q HN 0.426 nan 8.270 nan 0.000 0.415 66 D N -0.744 119.334 120.400 -0.536 0.000 2.092 66 D HA -0.147 4.511 4.640 0.031 0.000 0.193 66 D C 1.916 177.899 176.300 -0.528 0.000 0.994 66 D CA 1.826 55.442 54.000 -0.640 0.000 0.828 66 D CB -0.668 39.435 40.800 -1.162 0.000 0.963 66 D HN 0.265 nan 8.370 nan 0.000 0.450 67 T N 1.104 115.311 114.554 -0.579 0.000 2.635 67 T HA -0.140 4.229 4.350 0.031 0.000 0.267 67 T C 2.123 176.934 174.700 0.186 0.000 1.040 67 T CA 0.879 62.973 62.100 -0.009 0.000 1.156 67 T CB -0.376 68.455 68.868 -0.063 0.000 0.863 67 T HN 0.134 nan 8.240 nan 0.000 0.430 68 L N -0.449 120.765 121.223 -0.016 0.000 2.313 68 L HA 0.001 4.359 4.340 0.031 0.000 0.214 68 L C 2.370 179.253 176.870 0.022 0.000 1.119 68 L CA 1.070 55.908 54.840 -0.002 0.000 0.809 68 L CB -0.588 41.438 42.059 -0.056 0.000 0.933 68 L HN 0.455 nan 8.230 nan 0.000 0.449 69 H N -1.366 117.700 119.070 -0.007 0.000 2.387 69 H HA -0.183 4.392 4.556 0.031 0.000 0.299 69 H C 2.402 177.737 175.328 0.011 0.000 1.090 69 H CA 1.398 57.441 56.048 -0.007 0.000 1.332 69 H CB 0.027 29.775 29.762 -0.023 0.000 1.386 69 H HN 0.384 nan 8.280 nan 0.000 0.516 70 C N -0.230 119.183 119.300 0.188 0.000 2.435 70 C HA -0.065 4.413 4.460 0.031 0.000 0.279 70 C C 2.741 177.686 174.990 -0.075 0.000 1.321 70 C CA 0.413 59.487 59.018 0.093 0.000 1.752 70 C CB -0.459 27.433 27.740 0.253 0.000 1.959 70 C HN 0.385 nan 8.230 nan 0.000 0.500 71 V N 0.669 120.557 119.914 -0.044 0.000 2.535 71 V HA -0.136 4.003 4.120 0.031 0.000 0.246 71 V C 2.391 178.448 176.094 -0.062 0.000 1.045 71 V CA 1.667 63.900 62.300 -0.112 0.000 1.058 71 V CB -0.610 31.180 31.823 -0.055 0.000 0.689 71 V HN 0.502 nan 8.190 nan 0.000 0.461 72 K N 0.789 121.184 120.400 -0.008 0.000 2.056 72 K HA -0.260 4.079 4.320 0.031 0.000 0.225 72 K C -0.283 176.302 176.600 -0.025 0.000 1.053 72 K CA 2.816 59.104 56.287 0.002 0.000 0.966 72 K CB -1.304 31.220 32.500 0.040 0.000 0.735 72 K HN 0.416 nan 8.250 nan 0.000 0.455 73 P HA -0.155 nan 4.420 nan 0.000 0.219 73 P C 1.016 178.281 177.300 -0.058 0.000 1.146 73 P CA 1.282 64.355 63.100 -0.044 0.000 0.808 73 P CB 0.048 31.720 31.700 -0.047 0.000 0.779 74 L N -1.490 119.688 121.223 -0.076 0.000 2.209 74 L HA 0.019 4.377 4.340 0.031 0.000 0.207 74 L C 2.741 179.575 176.870 -0.061 0.000 1.094 74 L CA 1.091 55.884 54.840 -0.077 0.000 0.790 74 L CB -1.445 40.551 42.059 -0.106 0.000 0.932 74 L HN -0.149 nan 8.230 nan 0.000 0.447 75 L N -0.459 120.731 121.223 -0.055 0.000 2.012 75 L HA -0.241 4.117 4.340 0.031 0.000 0.210 75 L C 2.566 179.401 176.870 -0.059 0.000 1.073 75 L CA 1.398 56.210 54.840 -0.047 0.000 0.748 75 L CB -0.629 41.409 42.059 -0.035 0.000 0.891 75 L HN 0.378 nan 8.230 nan 0.000 0.431 76 E N 0.480 120.645 120.200 -0.057 0.000 2.114 76 E HA -0.287 4.081 4.350 0.031 0.000 0.199 76 E C 1.774 178.328 176.600 -0.077 0.000 1.008 76 E CA 1.424 57.783 56.400 -0.069 0.000 0.810 76 E CB -0.298 29.372 29.700 -0.050 0.000 0.739 76 E HN 0.527 nan 8.360 nan 0.000 0.456 77 K N 0.524 120.888 120.400 -0.061 0.000 2.444 77 K HA 0.005 4.344 4.320 0.031 0.000 0.193 77 K C 0.328 176.896 176.600 -0.053 0.000 1.024 77 K CA 0.015 56.270 56.287 -0.055 0.000 1.077 77 K CB -0.011 32.462 32.500 -0.044 0.000 0.833 77 K HN -0.002 nan 8.250 nan 0.000 0.517 78 N N 1.872 120.537 118.700 -0.059 0.000 2.727 78 N HA -0.189 4.569 4.740 0.031 0.000 0.249 78 N C -0.415 175.077 175.510 -0.028 0.000 1.048 78 N CA 0.797 53.819 53.050 -0.047 0.000 0.714 78 N CB -1.017 37.438 38.487 -0.054 0.000 0.959 78 N HN 0.227 nan 8.380 nan 0.000 0.544 79 D N -1.065 119.317 120.400 -0.030 0.000 2.305 79 D HA 0.092 4.751 4.640 0.031 0.000 0.206 79 D C 0.355 176.649 176.300 -0.010 0.000 0.974 79 D CA 0.396 54.383 54.000 -0.022 0.000 0.871 79 D CB 0.334 41.112 40.800 -0.035 0.000 0.947 79 D HN 0.214 nan 8.370 nan 0.000 0.516 80 V N 1.770 121.677 119.914 -0.011 0.000 2.530 80 V HA 0.066 4.204 4.120 0.031 0.000 0.282 80 V C 1.437 177.552 176.094 0.036 0.000 1.048 80 V CA 0.083 62.392 62.300 0.014 0.000 0.997 80 V CB 2.050 33.877 31.823 0.006 0.000 0.987 80 V HN 0.027 nan 8.190 nan 0.000 0.477 81 E N 3.720 123.960 120.200 0.068 0.000 2.175 81 E HA 0.162 4.530 4.350 0.031 0.000 0.195 81 E C 0.319 176.965 176.600 0.077 0.000 0.934 81 E CA 0.269 56.713 56.400 0.072 0.000 0.870 81 E CB 0.578 30.329 29.700 0.085 0.000 0.838 81 E HN 0.668 nan 8.360 nan 0.000 0.474 82 K N 0.604 121.062 120.400 0.097 0.000 2.375 82 K HA 0.466 4.804 4.320 0.031 0.000 0.249 82 K C -1.451 175.240 176.600 0.152 0.000 0.942 82 K CA -0.758 55.572 56.287 0.071 0.000 0.806 82 K CB 3.047 35.457 32.500 -0.150 0.000 1.227 82 K HN -0.141 nan 8.250 nan 0.000 0.430 83 V N 2.886 122.892 119.914 0.154 0.000 2.378 83 V HA 0.284 4.422 4.120 0.031 0.000 0.288 83 V C -0.644 175.600 176.094 0.251 0.000 1.016 83 V CA -0.869 61.529 62.300 0.164 0.000 0.840 83 V CB 1.535 33.373 31.823 0.025 0.000 0.994 83 V HN 0.453 nan 8.190 nan 0.000 0.431 84 V N 5.882 125.968 119.914 0.285 0.000 2.398 84 V HA 0.419 4.557 4.120 0.031 0.000 0.286 84 V C 0.054 176.349 176.094 0.335 0.000 1.026 84 V CA -0.682 61.809 62.300 0.319 0.000 0.868 84 V CB 1.927 33.920 31.823 0.283 0.000 0.982 84 V HN 0.571 nan 8.190 nan 0.000 0.443 85 V N 6.065 126.221 119.914 0.403 0.000 2.432 85 V HA 0.382 4.521 4.120 0.031 0.000 0.275 85 V C -0.015 176.314 176.094 0.391 0.000 1.043 85 V CA -0.171 62.354 62.300 0.375 0.000 0.925 85 V CB 1.754 33.763 31.823 0.310 0.000 0.985 85 V HN 0.648 nan 8.190 nan 0.000 0.466 86 V N 6.103 126.228 119.914 0.351 0.000 2.555 86 V HA 0.513 4.651 4.120 0.031 0.000 0.302 86 V C -0.234 176.038 176.094 0.297 0.000 1.038 86 V CA -0.689 61.788 62.300 0.295 0.000 0.887 86 V CB 1.979 33.933 31.823 0.218 0.000 0.991 86 V HN 0.562 nan 8.190 nan 0.000 0.434 87 I N 5.647 126.372 120.570 0.258 0.000 2.321 87 I HA 0.498 4.686 4.170 0.031 0.000 0.291 87 I C -0.397 175.804 176.117 0.140 0.000 0.998 87 I CA -0.259 61.168 61.300 0.212 0.000 1.227 87 I CB 1.281 39.403 38.000 0.202 0.000 1.368 87 I HN 0.413 nan 8.210 nan 0.000 0.466 88 L N 5.524 126.817 121.223 0.116 0.000 2.346 88 L HA 0.409 4.767 4.340 0.031 0.000 0.276 88 L C 0.210 177.115 176.870 0.057 0.000 1.006 88 L CA -0.896 53.995 54.840 0.084 0.000 0.817 88 L CB 1.821 43.936 42.059 0.094 0.000 1.272 88 L HN 0.560 nan 8.230 nan 0.000 0.421 89 D N 1.459 121.875 120.400 0.026 0.000 2.376 89 D HA 0.089 4.747 4.640 0.031 0.000 0.268 89 D C 0.754 177.021 176.300 -0.055 0.000 1.252 89 D CA -0.305 53.683 54.000 -0.020 0.000 1.041 89 D CB 0.707 41.478 40.800 -0.047 0.000 1.109 89 D HN 0.331 nan 8.370 nan 0.000 0.552 90 K N -0.739 119.596 120.400 -0.109 0.000 2.009 90 K HA -0.185 4.153 4.320 0.031 0.000 0.210 90 K C 1.940 178.305 176.600 -0.393 0.000 1.049 90 K CA 1.775 57.946 56.287 -0.193 0.000 0.929 90 K CB -0.130 32.282 32.500 -0.148 0.000 0.714 90 K HN 0.340 nan 8.250 nan 0.000 0.440 91 E N -0.602 119.431 120.200 -0.279 0.000 2.204 91 E HA -0.097 4.271 4.350 0.031 0.000 0.194 91 E C -0.440 175.988 176.600 -0.286 0.000 0.989 91 E CA 1.034 57.258 56.400 -0.294 0.000 0.824 91 E CB 0.021 29.642 29.700 -0.132 0.000 0.756 91 E HN 0.397 nan 8.360 nan 0.000 0.477 92 H N -2.097 116.954 119.070 -0.031 0.000 3.203 92 H HA -0.046 4.528 4.556 0.030 0.000 0.255 92 H C -0.726 174.591 175.328 -0.019 0.000 1.281 92 H CA -0.243 55.790 56.048 -0.025 0.000 1.211 92 H CB -1.110 28.638 29.762 -0.024 0.000 1.230 92 H HN -0.083 nan 8.280 nan 0.000 0.373 93 R N 1.329 121.870 120.500 0.068 0.000 2.513 93 R HA 0.328 4.687 4.340 0.031 0.000 0.301 93 R C -2.932 173.379 176.300 0.018 0.000 0.968 93 R CA -2.018 54.098 56.100 0.027 0.000 0.872 93 R CB 1.681 31.971 30.300 -0.017 0.000 1.177 93 R HN -0.104 nan 8.270 nan 0.000 0.444 94 P HA -0.047 nan 4.420 nan 0.000 0.262 94 P C 0.286 177.599 177.300 0.022 0.000 1.199 94 P CA 0.142 63.268 63.100 0.044 0.000 0.763 94 P CB 0.807 32.542 31.700 0.058 0.000 0.790 95 V N 3.652 123.590 119.914 0.040 0.000 2.502 95 V HA 0.017 4.155 4.120 0.031 0.000 0.234 95 V C 1.032 177.148 176.094 0.036 0.000 1.072 95 V CA 1.365 63.679 62.300 0.023 0.000 1.094 95 V CB -0.508 31.332 31.823 0.027 0.000 0.761 95 V HN 0.461 nan 8.190 nan 0.000 0.489 96 E N -0.168 120.080 120.200 0.079 0.000 2.232 96 E HA 0.599 4.967 4.350 0.031 0.000 0.264 96 E C -1.039 175.624 176.600 0.106 0.000 0.973 96 E CA -0.685 55.751 56.400 0.061 0.000 0.849 96 E CB 1.694 31.469 29.700 0.126 0.000 1.198 96 E HN 0.218 nan 8.360 nan 0.000 0.407 97 K N 1.288 121.687 120.400 -0.002 0.000 2.535 97 K HA 0.337 4.676 4.320 0.031 0.000 0.250 97 K C -1.553 174.993 176.600 -0.089 0.000 0.948 97 K CA -0.554 55.787 56.287 0.090 0.000 0.796 97 K CB 1.260 33.802 32.500 0.071 0.000 1.216 97 K HN 0.296 nan 8.250 nan 0.000 0.432 98 F N 2.329 122.318 119.950 0.064 0.000 2.313 98 F HA 0.226 4.773 4.527 0.033 0.000 0.369 98 F C 0.313 176.106 175.800 -0.012 0.000 1.109 98 F CA -0.828 57.159 58.000 -0.023 0.000 1.132 98 F CB 0.931 39.966 39.000 0.059 0.000 1.291 98 F HN 0.051 nan 8.300 nan 0.000 0.496 99 V N 4.316 124.094 119.914 -0.226 0.000 2.583 99 V HA 0.232 4.370 4.120 0.031 0.000 0.287 99 V C -0.411 175.520 176.094 -0.270 0.000 1.051 99 V CA -0.348 61.795 62.300 -0.261 0.000 1.010 99 V CB 0.881 32.242 31.823 -0.769 0.000 0.988 99 V HN 0.351 nan 8.190 nan 0.000 0.478 100 F N 2.533 122.419 119.950 -0.107 0.000 2.500 100 F HA 0.440 4.985 4.527 0.029 0.000 0.349 100 F C 0.237 176.028 175.800 -0.014 0.000 1.127 100 F CA -0.798 57.192 58.000 -0.017 0.000 0.998 100 F CB 1.324 40.361 39.000 0.062 0.000 1.237 100 F HN 0.452 nan 8.300 nan 0.000 0.439 101 E N 3.300 123.587 120.200 0.145 0.000 2.259 101 E HA 0.575 4.943 4.350 0.031 0.000 0.281 101 E C -0.892 175.794 176.600 0.143 0.000 1.027 101 E CA -0.357 56.126 56.400 0.138 0.000 0.838 101 E CB 1.028 30.834 29.700 0.177 0.000 1.066 101 E HN 0.504 nan 8.360 nan 0.000 0.401 102 I N 2.792 123.427 120.570 0.107 0.000 2.493 102 I HA 0.301 4.490 4.170 0.031 0.000 0.298 102 I C -0.354 175.798 176.117 0.059 0.000 0.998 102 I CA -0.292 61.055 61.300 0.078 0.000 1.137 102 I CB 2.260 40.294 38.000 0.057 0.000 1.310 102 I HN 0.418 nan 8.210 nan 0.000 0.445 103 T N 5.020 119.602 114.554 0.047 0.000 2.876 103 T HA 0.540 4.909 4.350 0.031 0.000 0.289 103 T C -0.955 173.754 174.700 0.015 0.000 1.014 103 T CA -0.873 61.247 62.100 0.033 0.000 0.986 103 T CB 1.680 70.572 68.868 0.040 0.000 1.021 103 T HN 0.461 nan 8.240 nan 0.000 0.458 104 Q N 1.787 121.587 119.800 0.001 0.000 2.305 104 Q HA 0.523 4.881 4.340 0.031 0.000 0.271 104 Q C -2.604 173.389 176.000 -0.012 0.000 1.046 104 Q CA -1.911 53.881 55.803 -0.018 0.000 0.798 104 Q CB 2.069 30.771 28.738 -0.060 0.000 1.286 104 Q HN 0.383 nan 8.270 nan 0.000 0.435 111 S N 0.215 115.493 115.700 -0.702 0.000 2.753 111 S HA 0.071 4.560 4.470 0.031 0.000 0.856 111 S C -0.321 174.133 174.600 -0.244 0.000 0.814 111 S CA 0.468 58.437 58.200 -0.386 0.000 1.543 111 S CB -0.799 62.286 63.200 -0.192 0.000 1.109 111 S HN 1.608 nan 8.310 nan 0.000 0.287 112 S N 2.423 118.018 115.700 -0.174 0.000 2.786 112 S HA 0.891 5.379 4.470 0.031 0.000 0.302 112 S C 0.214 174.791 174.600 -0.039 0.000 1.080 112 S CA 0.830 58.977 58.200 -0.089 0.000 0.925 112 S CB 1.895 65.060 63.200 -0.059 0.000 1.325 112 S HN 0.861 nan 8.310 nan 0.000 0.576 113 D N -0.973 119.418 120.400 -0.015 0.000 2.617 113 D HA 0.094 4.752 4.640 0.031 0.000 0.124 113 D C 1.874 178.186 176.300 0.020 0.000 1.490 113 D CA 1.385 55.386 54.000 0.002 0.000 1.487 113 D CB -0.625 40.172 40.800 -0.006 0.000 1.992 113 D HN 0.499 nan 8.370 nan 0.000 0.237 114 S N 1.086 116.794 115.700 0.014 0.000 2.368 114 S HA -0.110 4.378 4.470 0.031 0.000 0.224 114 S C 2.179 176.812 174.600 0.055 0.000 1.029 114 S CA 1.278 59.495 58.200 0.028 0.000 0.988 114 S CB -0.617 62.586 63.200 0.004 0.000 0.838 114 S HN 0.302 nan 8.310 nan 0.000 0.462 115 L N 1.510 122.754 121.223 0.035 0.000 2.129 115 L HA 0.029 4.387 4.340 0.031 0.000 0.212 115 L C 2.129 179.065 176.870 0.110 0.000 1.087 115 L CA 1.453 56.334 54.840 0.069 0.000 0.757 115 L CB -0.752 41.327 42.059 0.033 0.000 0.896 115 L HN 0.373 nan 8.230 nan 0.000 0.434 116 L N -0.897 120.372 121.223 0.078 0.000 2.027 116 L HA -0.165 4.194 4.340 0.031 0.000 0.206 116 L C 2.739 179.662 176.870 0.089 0.000 1.074 116 L CA 1.471 56.360 54.840 0.082 0.000 0.745 116 L CB -0.802 41.297 42.059 0.066 0.000 0.898 116 L HN 0.532 nan 8.230 nan 0.000 0.433 117 S N -1.561 114.193 115.700 0.091 0.000 2.383 117 S HA -0.279 4.210 4.470 0.031 0.000 0.227 117 S C 2.018 176.692 174.600 0.122 0.000 1.026 117 S CA 1.076 59.334 58.200 0.096 0.000 0.981 117 S CB -0.774 62.475 63.200 0.081 0.000 0.818 117 S HN 0.501 nan 8.310 nan 0.000 0.472 118 H N 1.151 120.241 119.070 0.033 0.000 2.289 118 H HA -0.093 4.481 4.556 0.031 0.000 0.296 118 H C 2.064 177.407 175.328 0.024 0.000 1.091 118 H CA 2.225 58.291 56.048 0.029 0.000 1.274 118 H CB -0.293 29.482 29.762 0.022 0.000 1.364 118 H HN 0.358 nan 8.280 nan 0.000 0.490 119 V N 1.178 121.094 119.914 0.003 0.000 2.332 119 V HA -0.240 3.899 4.120 0.031 0.000 0.248 119 V C 2.522 178.546 176.094 -0.116 0.000 1.055 119 V CA 2.250 64.498 62.300 -0.086 0.000 1.038 119 V CB -0.598 31.227 31.823 0.002 0.000 0.651 119 V HN 0.492 nan 8.190 nan 0.000 0.450 120 E N -0.682 119.502 120.200 -0.028 0.000 2.047 120 E HA -0.235 4.134 4.350 0.031 0.000 0.191 120 E C 2.387 179.005 176.600 0.031 0.000 0.987 120 E CA 1.072 57.483 56.400 0.017 0.000 0.799 120 E CB -0.050 29.723 29.700 0.122 0.000 0.752 120 E HN 0.510 nan 8.360 nan 0.000 0.449 121 Q N 0.571 120.398 119.800 0.046 0.000 2.030 121 Q HA -0.176 4.182 4.340 0.031 0.000 0.204 121 Q C 2.542 178.525 176.000 -0.028 0.000 0.986 121 Q CA 1.139 56.980 55.803 0.064 0.000 0.843 121 Q CB -0.434 28.340 28.738 0.060 0.000 0.904 121 Q HN 0.410 nan 8.270 nan 0.000 0.420 122 L N 0.553 121.697 121.223 -0.131 0.000 2.054 122 L HA -0.295 4.063 4.340 0.031 0.000 0.220 122 L C 2.517 179.341 176.870 -0.077 0.000 1.081 122 L CA 1.305 56.065 54.840 -0.133 0.000 0.780 122 L CB -0.849 41.087 42.059 -0.205 0.000 0.893 122 L HN 0.280 nan 8.230 nan 0.000 0.438 123 L N -0.413 120.682 121.223 -0.213 0.000 2.283 123 L HA -0.298 4.061 4.340 0.031 0.000 0.217 123 L C 2.749 179.536 176.870 -0.138 0.000 1.104 123 L CA 1.074 55.681 54.840 -0.389 0.000 0.772 123 L CB -0.756 40.731 42.059 -0.953 0.000 0.899 123 L HN 0.346 nan 8.230 nan 0.000 0.439 124 A N -0.092 122.678 122.820 -0.083 0.000 2.024 124 A HA -0.193 4.145 4.320 0.031 0.000 0.220 124 A C 2.556 180.211 177.584 0.119 0.000 1.164 124 A CA 1.656 53.737 52.037 0.074 0.000 0.643 124 A CB -0.527 18.546 19.000 0.121 0.000 0.806 124 A HN 0.450 nan 8.150 nan 0.000 0.451 125 A N -0.954 121.928 122.820 0.103 0.000 1.902 125 A HA -0.015 4.323 4.320 0.031 0.000 0.217 125 A C 1.918 179.532 177.584 0.051 0.000 1.181 125 A CA 1.546 53.605 52.037 0.036 0.000 0.623 125 A CB -0.690 18.283 19.000 -0.046 0.000 0.818 125 A HN 0.473 nan 8.150 nan 0.000 0.443 126 F N -0.007 119.964 119.950 0.035 0.000 2.084 126 F HA -0.127 4.418 4.527 0.029 0.000 0.296 126 F C 2.247 178.140 175.800 0.155 0.000 1.111 126 F CA 1.072 59.145 58.000 0.122 0.000 1.224 126 F CB -0.344 38.813 39.000 0.260 0.000 0.991 126 F HN 0.088 nan 8.300 nan 0.000 0.471 127 I N 0.241 121.047 120.570 0.393 0.000 2.151 127 I HA -0.303 3.885 4.170 0.031 0.000 0.243 127 I C 2.436 178.652 176.117 0.165 0.000 1.080 127 I CA 1.637 63.093 61.300 0.259 0.000 1.339 127 I CB -1.495 36.646 38.000 0.236 0.000 1.039 127 I HN 0.174 nan 8.210 nan 0.000 0.409 128 L N -0.051 121.252 121.223 0.134 0.000 2.187 128 L HA -0.217 4.141 4.340 0.031 0.000 0.213 128 L C 2.568 179.478 176.870 0.066 0.000 1.100 128 L CA 1.036 55.926 54.840 0.084 0.000 0.765 128 L CB -0.541 41.555 42.059 0.061 0.000 0.904 128 L HN 0.187 nan 8.230 nan 0.000 0.437 129 K N 0.343 120.781 120.400 0.064 0.000 2.007 129 K HA -0.058 4.281 4.320 0.031 0.000 0.206 129 K C 2.051 178.702 176.600 0.085 0.000 1.047 129 K CA 1.326 57.640 56.287 0.044 0.000 0.937 129 K CB -0.501 31.994 32.500 -0.008 0.000 0.718 129 K HN 0.201 nan 8.250 nan 0.000 0.438 130 I N 1.973 122.617 120.570 0.124 0.000 2.194 130 I HA -0.359 3.829 4.170 0.031 0.000 0.246 130 I C 2.323 178.500 176.117 0.101 0.000 1.093 130 I CA 1.730 63.109 61.300 0.132 0.000 1.355 130 I CB -0.454 37.621 38.000 0.124 0.000 1.046 130 I HN 0.151 nan 8.210 nan 0.000 0.413 131 S N 0.399 116.151 115.700 0.086 0.000 2.383 131 S HA -0.161 4.327 4.470 0.031 0.000 0.229 131 S C 1.670 176.319 174.600 0.080 0.000 1.030 131 S CA 1.400 59.646 58.200 0.076 0.000 1.002 131 S CB -1.045 62.190 63.200 0.058 0.000 0.829 131 S HN 0.446 nan 8.310 nan 0.000 0.467 132 V N -0.113 119.843 119.914 0.070 0.000 3.376 132 V HA 0.254 4.392 4.120 0.031 0.000 0.313 132 V C 2.050 178.181 176.094 0.062 0.000 1.393 132 V CA -0.245 62.091 62.300 0.061 0.000 1.125 132 V CB -1.374 30.476 31.823 0.044 0.000 1.037 132 V HN 0.760 nan 8.190 nan 0.000 0.440 133 C N 0.806 120.156 119.300 0.084 0.000 2.429 133 C HA -0.173 4.306 4.460 0.031 0.000 0.277 133 C C 2.588 177.623 174.990 0.075 0.000 1.262 133 C CA 0.974 60.046 59.018 0.089 0.000 1.733 133 C CB -1.295 26.539 27.740 0.157 0.000 2.010 133 C HN 0.760 nan 8.230 nan 0.000 0.483 134 D N 3.041 123.493 120.400 0.087 0.000 2.286 134 D HA -0.289 4.369 4.640 0.031 0.000 0.195 134 D C 1.978 178.295 176.300 0.029 0.000 1.012 134 D CA 2.235 56.278 54.000 0.071 0.000 0.901 134 D CB -0.760 40.093 40.800 0.088 0.000 0.903 134 D HN 0.687 nan 8.370 nan 0.000 0.451 135 A N 0.285 123.123 122.820 0.029 0.000 2.234 135 A HA 0.058 4.396 4.320 0.031 0.000 0.216 135 A C 2.321 179.901 177.584 -0.008 0.000 1.167 135 A CA 1.923 53.965 52.037 0.009 0.000 0.698 135 A CB -0.336 18.673 19.000 0.014 0.000 0.779 135 A HN 0.542 nan 8.150 nan 0.000 0.475 136 V N -5.057 114.854 119.914 -0.006 0.000 3.359 136 V HA 0.407 4.546 4.120 0.031 0.000 0.270 136 V C 0.334 176.412 176.094 -0.026 0.000 1.583 136 V CA -0.322 61.967 62.300 -0.017 0.000 1.019 136 V CB -0.743 31.073 31.823 -0.012 0.000 0.831 136 V HN 0.172 nan 8.190 nan 0.000 0.426 137 L N 1.432 122.646 121.223 -0.015 0.000 2.387 137 L HA 0.682 5.040 4.340 0.031 0.000 0.266 137 L C -0.552 176.280 176.870 -0.064 0.000 1.059 137 L CA -0.570 54.259 54.840 -0.019 0.000 0.801 137 L CB 0.622 42.699 42.059 0.029 0.000 1.223 137 L HN 0.041 nan 8.230 nan 0.000 0.456 138 D N -1.169 119.195 120.400 -0.060 0.000 2.168 138 D HA 0.267 4.926 4.640 0.031 0.000 0.246 138 D C -0.240 176.038 176.300 -0.037 0.000 1.050 138 D CA -0.387 53.547 54.000 -0.110 0.000 0.857 138 D CB 0.838 41.601 40.800 -0.061 0.000 1.169 138 D HN 0.433 nan 8.370 nan 0.000 0.453 139 H N 1.013 120.091 119.070 0.014 0.000 3.058 139 H HA -0.012 4.564 4.556 0.032 0.000 0.347 139 H C 0.655 175.990 175.328 0.011 0.000 1.087 139 H CA 0.054 56.108 56.048 0.009 0.000 1.375 139 H CB 0.626 30.387 29.762 -0.001 0.000 1.312 139 H HN 0.185 nan 8.280 nan 0.000 0.607 140 N N 2.670 121.459 118.700 0.150 0.000 2.483 140 N HA 0.164 4.922 4.740 0.031 0.000 0.269 140 N C -2.291 173.245 175.510 0.043 0.000 1.209 140 N CA -1.407 51.687 53.050 0.074 0.000 0.969 140 N CB 0.310 38.830 38.487 0.056 0.000 1.173 140 N HN 0.415 nan 8.380 nan 0.000 0.475 141 P HA 0.266 nan 4.420 nan 0.000 0.274 141 P C -2.366 174.917 177.300 -0.028 0.000 1.231 141 P CA -0.888 62.206 63.100 -0.011 0.000 0.790 141 P CB -0.355 31.325 31.700 -0.034 0.000 0.951 142 P HA 0.056 nan 4.420 nan 0.000 0.267 142 P C 0.746 178.011 177.300 -0.058 0.000 1.201 142 P CA 0.784 63.853 63.100 -0.052 0.000 0.775 142 P CB 0.102 31.772 31.700 -0.050 0.000 0.854 143 G N 0.107 108.866 108.800 -0.068 0.000 2.134 143 G HA2 -0.187 3.792 3.960 0.031 0.000 0.209 143 G HA3 -0.187 3.792 3.960 0.031 0.000 0.209 143 G C 0.141 174.996 174.900 -0.075 0.000 0.993 143 G CA -0.302 44.753 45.100 -0.075 0.000 0.669 143 G HN 0.701 nan 8.290 nan 0.000 0.519 144 C N 1.278 120.534 119.300 -0.072 0.000 2.595 144 C HA 0.845 5.323 4.460 0.031 0.000 0.384 144 C C 1.188 176.135 174.990 -0.073 0.000 1.289 144 C CA 0.721 59.711 59.018 -0.046 0.000 2.372 144 C CB 0.705 28.435 27.740 -0.017 0.000 2.593 144 C HN 0.933 nan 8.230 nan 0.000 0.639 145 T N -0.414 114.138 114.554 -0.004 0.000 2.804 145 T HA 0.861 5.229 4.350 0.031 0.000 0.290 145 T C -0.790 174.013 174.700 0.171 0.000 1.099 145 T CA -0.528 61.583 62.100 0.018 0.000 1.011 145 T CB 1.652 70.502 68.868 -0.031 0.000 1.291 145 T HN 0.800 nan 8.240 nan 0.000 0.523 146 F N -1.648 118.297 119.950 -0.009 0.000 2.824 146 F HA 0.938 5.485 4.527 0.032 0.000 0.330 146 F C -0.749 175.090 175.800 0.065 0.000 1.175 146 F CA -0.944 57.086 58.000 0.050 0.000 0.974 146 F CB 1.560 40.608 39.000 0.080 0.000 1.430 146 F HN 0.899 nan 8.300 nan 0.000 0.507 147 T N 0.196 114.748 114.554 -0.003 0.000 2.775 147 T HA 0.605 4.973 4.350 0.031 0.000 0.320 147 T C -2.342 172.498 174.700 0.235 0.000 1.597 147 T CA -0.511 61.559 62.100 -0.051 0.000 1.022 147 T CB 1.621 70.486 68.868 -0.004 0.000 1.485 147 T HN 0.742 nan 8.240 nan 0.000 0.494 148 V N 3.305 123.332 119.914 0.188 0.000 2.638 148 V HA 0.632 4.771 4.120 0.031 0.000 0.306 148 V C -0.752 175.492 176.094 0.251 0.000 1.052 148 V CA -0.739 61.719 62.300 0.265 0.000 0.885 148 V CB 1.726 33.720 31.823 0.286 0.000 0.999 148 V HN 0.700 nan 8.190 nan 0.000 0.424 149 L N 4.433 125.826 121.223 0.283 0.000 2.342 149 L HA 0.764 5.123 4.340 0.031 0.000 0.271 149 L C -0.883 176.180 176.870 0.322 0.000 1.008 149 L CA -1.034 53.973 54.840 0.279 0.000 0.818 149 L CB 2.273 44.472 42.059 0.233 0.000 1.296 149 L HN 0.316 nan 8.230 nan 0.000 0.427 150 V N 0.901 120.968 119.914 0.256 0.000 2.409 150 V HA 0.330 4.469 4.120 0.031 0.000 0.291 150 V C -0.850 175.336 176.094 0.154 0.000 1.020 150 V CA -0.662 61.764 62.300 0.211 0.000 0.848 150 V CB 1.390 33.245 31.823 0.053 0.000 0.990 150 V HN 0.578 nan 8.190 nan 0.000 0.430 151 H N 1.820 120.933 119.070 0.072 0.000 2.517 151 H HA 0.563 5.137 4.556 0.030 0.000 0.317 151 H C 0.548 175.895 175.328 0.032 0.000 1.080 151 H CA -0.441 55.643 56.048 0.059 0.000 1.301 151 H CB 1.234 31.041 29.762 0.075 0.000 1.425 151 H HN 0.734 nan 8.280 nan 0.000 0.471 152 T N -0.008 114.608 114.554 0.103 0.000 2.922 152 T HA 0.313 4.681 4.350 0.031 0.000 0.285 152 T C 1.306 176.044 174.700 0.063 0.000 1.005 152 T CA -1.048 61.083 62.100 0.052 0.000 1.061 152 T CB 1.730 70.600 68.868 0.004 0.000 1.007 152 T HN 0.574 nan 8.240 nan 0.000 0.502 153 R N 0.606 121.131 120.500 0.042 0.000 2.073 153 R HA 0.070 4.428 4.340 0.031 0.000 0.229 153 R C 0.980 177.298 176.300 0.031 0.000 1.120 153 R CA 0.988 57.112 56.100 0.041 0.000 0.967 153 R CB 0.074 30.390 30.300 0.027 0.000 0.862 153 R HN 0.733 nan 8.270 nan 0.000 0.436 154 E N -0.161 120.050 120.200 0.018 0.000 2.504 154 E HA 0.403 4.771 4.350 0.031 0.000 0.253 154 E C -0.942 175.664 176.600 0.011 0.000 1.151 154 E CA -0.729 55.679 56.400 0.012 0.000 0.972 154 E CB 0.780 30.482 29.700 0.003 0.000 1.247 154 E HN 0.109 nan 8.360 nan 0.000 0.519 155 A N 1.017 123.840 122.820 0.006 0.000 2.376 155 A HA 0.440 4.778 4.320 0.031 0.000 0.298 155 A C 0.102 177.683 177.584 -0.005 0.000 1.271 155 A CA -0.121 51.919 52.037 0.004 0.000 0.926 155 A CB -0.605 18.398 19.000 0.004 0.000 1.141 155 A HN 0.571 nan 8.150 nan 0.000 0.539 156 A N 3.596 126.410 122.820 -0.009 0.000 2.589 156 A HA 0.311 4.649 4.320 0.031 0.000 0.265 156 A C 1.406 178.980 177.584 -0.016 0.000 0.973 156 A CA 1.385 53.410 52.037 -0.020 0.000 0.902 156 A CB -0.601 18.388 19.000 -0.019 0.000 0.846 156 A HN 2.179 nan 8.150 nan 0.000 0.489 157 T N -0.674 113.866 114.554 -0.022 0.000 3.662 157 T HA -0.055 4.314 4.350 0.031 0.000 0.293 157 T C 1.312 176.000 174.700 -0.019 0.000 0.954 157 T CA 0.263 62.353 62.100 -0.016 0.000 0.973 157 T CB -0.590 68.273 68.868 -0.008 0.000 1.097 157 T HN 0.585 nan 8.240 nan 0.000 0.794 158 R N 1.839 122.326 120.500 -0.022 0.000 2.075 158 R HA 0.151 4.509 4.340 0.031 0.000 0.226 158 R C 2.029 178.308 176.300 -0.036 0.000 1.114 158 R CA 1.488 57.574 56.100 -0.024 0.000 0.972 158 R CB -0.372 29.915 30.300 -0.022 0.000 0.869 158 R HN 0.414 nan 8.270 nan 0.000 0.437 159 N N 1.209 119.882 118.700 -0.046 0.000 2.091 159 N HA -0.256 4.502 4.740 0.031 0.000 0.193 159 N C 1.681 177.143 175.510 -0.080 0.000 1.021 159 N CA 1.588 54.594 53.050 -0.074 0.000 0.862 159 N CB -0.277 38.161 38.487 -0.082 0.000 1.018 159 N HN 0.141 nan 8.380 nan 0.000 0.429 160 M N 1.478 121.047 119.600 -0.051 0.000 2.159 160 M HA -0.100 4.399 4.480 0.031 0.000 0.263 160 M C 1.702 177.986 176.300 -0.026 0.000 1.063 160 M CA 1.476 56.755 55.300 -0.035 0.000 1.110 160 M CB -0.057 32.536 32.600 -0.010 0.000 1.374 160 M HN 0.106 nan 8.290 nan 0.000 0.411 161 E N -0.624 119.562 120.200 -0.023 0.000 2.107 161 E HA -0.165 4.203 4.350 0.031 0.000 0.191 161 E C 1.987 178.573 176.600 -0.023 0.000 0.982 161 E CA 1.028 57.420 56.400 -0.014 0.000 0.809 161 E CB -0.130 29.564 29.700 -0.010 0.000 0.756 161 E HN 0.581 nan 8.360 nan 0.000 0.459 162 K N 0.799 121.173 120.400 -0.043 0.000 2.103 162 K HA -0.026 4.313 4.320 0.031 0.000 0.204 162 K C 2.153 178.706 176.600 -0.080 0.000 1.052 162 K CA 0.556 56.811 56.287 -0.053 0.000 0.945 162 K CB -0.051 32.412 32.500 -0.061 0.000 0.722 162 K HN 0.059 nan 8.250 nan 0.000 0.443 163 I N 1.648 122.138 120.570 -0.132 0.000 3.001 163 I HA -0.162 4.027 4.170 0.031 0.000 0.268 163 I C 0.345 176.378 176.117 -0.139 0.000 1.267 163 I CA 0.739 61.888 61.300 -0.252 0.000 1.472 163 I CB 0.210 37.926 38.000 -0.473 0.000 1.089 163 I HN 0.101 nan 8.210 nan 0.000 0.468 164 Q N 0.615 120.413 119.800 -0.004 0.000 2.938 164 Q HA 0.096 4.454 4.340 0.031 0.000 0.343 164 Q C 1.583 177.638 176.000 0.092 0.000 1.185 164 Q CA 0.014 55.883 55.803 0.109 0.000 0.939 164 Q CB 0.233 29.027 28.738 0.095 0.000 1.480 164 Q HN 0.324 nan 8.270 nan 0.000 0.442 165 V N 0.072 120.036 119.914 0.083 0.000 2.392 165 V HA -0.167 3.972 4.120 0.031 0.000 0.249 165 V C 1.145 177.292 176.094 0.089 0.000 1.059 165 V CA 1.454 63.792 62.300 0.063 0.000 1.051 165 V CB -0.058 31.795 31.823 0.050 0.000 0.658 165 V HN 0.443 nan 8.190 nan 0.000 0.455 166 I N 1.326 121.990 120.570 0.157 0.000 2.371 166 I HA 0.239 4.427 4.170 0.031 0.000 0.282 166 I C 0.077 176.298 176.117 0.174 0.000 1.031 166 I CA -0.486 60.908 61.300 0.157 0.000 1.180 166 I CB 0.854 38.974 38.000 0.200 0.000 1.336 166 I HN 0.019 nan 8.210 nan 0.000 0.467 167 K N 5.283 125.750 120.400 0.112 0.000 2.414 167 K HA 0.048 4.386 4.320 0.031 0.000 0.272 167 K C 0.444 177.108 176.600 0.106 0.000 0.993 167 K CA 0.267 56.611 56.287 0.095 0.000 0.964 167 K CB 0.415 32.950 32.500 0.059 0.000 0.925 167 K HN 0.639 nan 8.250 nan 0.000 0.487 168 D N -0.533 119.920 120.400 0.088 0.000 2.265 168 D HA -0.241 4.418 4.640 0.031 0.000 0.165 168 D C -0.200 176.184 176.300 0.141 0.000 1.190 168 D CA 1.254 55.308 54.000 0.090 0.000 1.121 168 D CB -1.043 39.810 40.800 0.088 0.000 1.158 168 D HN 0.508 nan 8.370 nan 0.000 0.481 169 F N 2.305 122.265 119.950 0.015 0.000 2.334 169 F HA 0.396 4.941 4.527 0.031 0.000 0.343 169 F C -2.387 173.416 175.800 0.006 0.000 1.136 169 F CA -1.864 56.121 58.000 -0.024 0.000 1.237 169 F CB 1.010 39.994 39.000 -0.026 0.000 1.525 169 F HN -0.289 nan 8.300 nan 0.000 0.528 170 P HA 0.261 nan 4.420 nan 0.000 0.284 170 P C -1.476 175.668 177.300 -0.260 0.000 1.258 170 P CA -0.218 62.820 63.100 -0.104 0.000 0.824 170 P CB 0.795 32.445 31.700 -0.084 0.000 1.038 171 W N 2.039 123.251 121.300 -0.147 0.000 2.666 171 W HA 0.570 5.248 4.660 0.031 0.000 0.334 171 W C 0.176 176.641 176.519 -0.089 0.000 1.051 171 W CA -0.411 56.858 57.345 -0.127 0.000 1.224 171 W CB 0.993 30.416 29.460 -0.062 0.000 1.405 171 W HN 0.255 nan 8.180 nan 0.000 0.513 172 I N -0.320 120.331 120.570 0.134 0.000 3.237 172 I HA 0.655 4.843 4.170 0.031 0.000 0.308 172 I C -0.714 175.459 176.117 0.093 0.000 1.093 172 I CA -1.503 59.842 61.300 0.074 0.000 1.001 172 I CB 1.246 39.246 38.000 0.000 0.000 1.245 172 I HN 0.160 nan 8.210 nan 0.000 0.485 173 L N 2.438 123.690 121.223 0.049 0.000 2.371 173 L HA 0.512 4.871 4.340 0.031 0.000 0.272 173 L C 0.698 177.581 176.870 0.021 0.000 1.124 173 L CA -0.455 54.406 54.840 0.035 0.000 0.816 173 L CB 1.088 43.157 42.059 0.017 0.000 1.129 173 L HN 0.780 nan 8.230 nan 0.000 0.448 174 A N 2.355 125.185 122.820 0.017 0.000 2.445 174 A HA 0.145 4.483 4.320 0.031 0.000 0.242 174 A C 0.027 177.615 177.584 0.008 0.000 1.075 174 A CA -0.419 51.623 52.037 0.009 0.000 0.777 174 A CB 0.088 19.083 19.000 -0.008 0.000 1.013 174 A HN 0.748 nan 8.150 nan 0.000 0.493 175 D N 0.211 120.619 120.400 0.013 0.000 2.414 175 D HA 0.116 4.774 4.640 0.031 0.000 0.259 175 D C 1.060 177.381 176.300 0.034 0.000 1.269 175 D CA -0.022 53.989 54.000 0.020 0.000 1.028 175 D CB 0.541 41.353 40.800 0.021 0.000 1.093 175 D HN 0.681 nan 8.370 nan 0.000 0.545 176 E N -0.381 119.844 120.200 0.042 0.000 2.140 176 E HA -0.088 4.281 4.350 0.031 0.000 0.191 176 E C 1.891 178.557 176.600 0.111 0.000 0.973 176 E CA 0.265 56.702 56.400 0.061 0.000 0.829 176 E CB 0.215 29.935 29.700 0.033 0.000 0.781 176 E HN 0.346 nan 8.360 nan 0.000 0.466 177 Q N 1.224 121.077 119.800 0.089 0.000 1.978 177 Q HA -0.262 4.096 4.340 0.031 0.000 0.211 177 Q C 1.839 177.893 176.000 0.090 0.000 1.013 177 Q CA 1.962 57.820 55.803 0.092 0.000 0.869 177 Q CB -0.280 28.490 28.738 0.053 0.000 0.953 177 Q HN 0.258 nan 8.270 nan 0.000 0.415 178 D N -0.030 120.407 120.400 0.062 0.000 2.160 178 D HA -0.182 4.477 4.640 0.031 0.000 0.189 178 D C 2.020 178.378 176.300 0.098 0.000 1.003 178 D CA 1.324 55.361 54.000 0.062 0.000 0.846 178 D CB -0.612 40.213 40.800 0.042 0.000 0.949 178 D HN 0.075 nan 8.370 nan 0.000 0.446 179 V N 0.606 120.589 119.914 0.116 0.000 2.237 179 V HA -0.194 3.945 4.120 0.031 0.000 0.245 179 V C 1.176 177.384 176.094 0.189 0.000 1.046 179 V CA 1.186 63.579 62.300 0.156 0.000 1.007 179 V CB -0.522 31.393 31.823 0.154 0.000 0.638 179 V HN 0.323 nan 8.190 nan 0.000 0.445 180 H N 0.247 119.363 119.070 0.077 0.000 2.948 180 H HA 0.230 4.805 4.556 0.031 0.000 0.351 180 H C -0.038 175.336 175.328 0.076 0.000 1.079 180 H CA 0.607 56.703 56.048 0.079 0.000 1.407 180 H CB 0.235 30.039 29.762 0.070 0.000 1.373 180 H HN 0.262 nan 8.280 nan 0.000 0.605 181 M N 5.351 124.837 119.600 -0.190 0.000 2.921 181 M HA 0.028 4.526 4.480 0.031 0.000 0.211 181 M C -1.772 174.480 176.300 -0.080 0.000 1.082 181 M CA -0.408 54.734 55.300 -0.263 0.000 0.718 181 M CB -0.185 32.380 32.600 -0.059 0.000 3.204 181 M HN 0.939 nan 8.290 nan 0.000 0.356 182 H N 0.398 119.384 119.070 -0.141 0.000 2.610 182 H HA 0.375 4.950 4.556 0.031 0.000 0.336 182 H C 0.297 175.619 175.328 -0.011 0.000 1.087 182 H CA 0.771 56.839 56.048 0.034 0.000 1.405 182 H CB 0.952 30.792 29.762 0.130 0.000 1.460 182 H HN 0.580 nan 8.280 nan 0.000 0.538 183 D N 3.640 123.905 120.400 -0.225 0.000 2.127 183 D HA -0.031 4.628 4.640 0.031 0.000 0.206 183 D C -1.378 175.018 176.300 0.160 0.000 0.989 183 D CA 1.385 55.474 54.000 0.148 0.000 0.877 183 D CB -0.554 40.288 40.800 0.070 0.000 1.042 183 D HN 0.684 nan 8.370 nan 0.000 0.455 184 P HA 0.400 nan 4.420 nan 0.000 0.341 184 P C -1.132 176.183 177.300 0.025 0.000 1.255 184 P CA -0.498 62.622 63.100 0.033 0.000 0.790 184 P CB 1.135 32.854 31.700 0.031 0.000 1.437 185 R N -0.128 120.376 120.500 0.007 0.000 2.387 185 R HA 0.584 4.942 4.340 0.031 0.000 0.314 185 R C -0.512 175.781 176.300 -0.011 0.000 0.958 185 R CA -0.934 55.163 56.100 -0.005 0.000 0.846 185 R CB 1.295 31.587 30.300 -0.014 0.000 1.147 185 R HN 0.413 nan 8.270 nan 0.000 0.447 186 L N 4.027 125.236 121.223 -0.024 0.000 2.292 186 L HA 0.495 4.853 4.340 0.031 0.000 0.284 186 L C -0.878 175.967 176.870 -0.042 0.000 1.065 186 L CA -0.244 54.574 54.840 -0.036 0.000 0.806 186 L CB 0.713 42.708 42.059 -0.108 0.000 1.175 186 L HN 0.593 nan 8.230 nan 0.000 0.431 187 I N 7.453 128.013 120.570 -0.017 0.000 2.517 187 I HA 0.344 4.533 4.170 0.031 0.000 0.280 187 I C -2.170 173.953 176.117 0.011 0.000 1.061 187 I CA -1.674 59.611 61.300 -0.024 0.000 1.091 187 I CB 1.587 39.562 38.000 -0.042 0.000 1.205 187 I HN 0.516 nan 8.210 nan 0.000 0.459 188 P HA 0.161 nan 4.420 nan 0.000 0.270 188 P C -0.095 177.208 177.300 0.004 0.000 1.223 188 P CA 0.034 63.151 63.100 0.029 0.000 0.785 188 P CB 1.933 33.616 31.700 -0.029 0.000 0.923 189 L N -0.844 120.377 121.223 -0.003 0.000 2.658 189 L HA 0.348 4.706 4.340 0.031 0.000 0.201 189 L C 0.717 177.485 176.870 -0.171 0.000 1.050 189 L CA 0.309 55.111 54.840 -0.064 0.000 0.893 189 L CB -0.016 42.020 42.059 -0.039 0.000 1.503 189 L HN 0.325 nan 8.230 nan 0.000 0.485 190 K N -0.229 120.021 120.400 -0.250 0.000 2.546 190 K HA 0.546 4.884 4.320 0.031 0.000 0.264 190 K C -1.404 174.973 176.600 -0.371 0.000 0.937 190 K CA -0.146 55.823 56.287 -0.531 0.000 0.833 190 K CB 2.336 34.073 32.500 -1.273 0.000 1.378 190 K HN -0.145 nan 8.250 nan 0.000 0.432 191 T N 2.965 117.356 114.554 -0.272 0.000 2.876 191 T HA 0.737 5.105 4.350 0.031 0.000 0.289 191 T C -0.999 173.715 174.700 0.023 0.000 1.014 191 T CA -0.805 61.283 62.100 -0.021 0.000 0.986 191 T CB 0.965 69.837 68.868 0.007 0.000 1.021 191 T HN 0.667 nan 8.240 nan 0.000 0.458 192 M N 0.132 119.847 119.600 0.192 0.000 2.531 192 M HA 0.822 5.320 4.480 0.031 0.000 0.286 192 M C -1.385 174.980 176.300 0.110 0.000 1.232 192 M CA -0.453 54.938 55.300 0.152 0.000 0.877 192 M CB 2.449 35.202 32.600 0.255 0.000 1.726 192 M HN 0.346 nan 8.290 nan 0.000 0.463 193 T N 1.826 116.423 114.554 0.072 0.000 2.937 193 T HA 0.715 5.084 4.350 0.031 0.000 0.297 193 T C -1.018 173.718 174.700 0.061 0.000 0.991 193 T CA -0.584 61.552 62.100 0.061 0.000 0.990 193 T CB 1.495 70.395 68.868 0.053 0.000 0.991 193 T HN 0.916 nan 8.240 nan 0.000 0.440 194 S N 1.691 117.427 115.700 0.059 0.000 2.715 194 S HA 0.553 5.041 4.470 0.031 0.000 0.307 194 S C 0.143 174.784 174.600 0.069 0.000 1.119 194 S CA -0.804 57.440 58.200 0.073 0.000 0.937 194 S CB 1.347 64.592 63.200 0.075 0.000 1.150 194 S HN 0.414 nan 8.310 nan 0.000 0.521 195 D N 0.615 121.060 120.400 0.076 0.000 2.312 195 D HA 0.029 4.687 4.640 0.031 0.000 0.211 195 D C 1.475 177.830 176.300 0.091 0.000 0.964 195 D CA 1.003 55.047 54.000 0.073 0.000 0.877 195 D CB -0.250 40.590 40.800 0.065 0.000 0.924 195 D HN 0.641 nan 8.370 nan 0.000 0.515 196 I N -2.459 118.173 120.570 0.103 0.000 4.323 196 I HA 0.294 4.482 4.170 0.031 0.000 0.328 196 I C -0.382 175.774 176.117 0.065 0.000 1.310 196 I CA -0.118 61.259 61.300 0.129 0.000 1.186 196 I CB 0.804 38.932 38.000 0.215 0.000 1.130 196 I HN -0.148 nan 8.210 nan 0.000 0.411 197 L N 2.373 123.623 121.223 0.045 0.000 2.526 197 L HA 0.572 4.930 4.340 0.031 0.000 0.263 197 L C -1.813 175.069 176.870 0.019 0.000 0.943 197 L CA -0.204 54.644 54.840 0.012 0.000 0.859 197 L CB 2.080 44.128 42.059 -0.018 0.000 1.313 197 L HN 0.108 nan 8.230 nan 0.000 0.406 198 K N 5.884 126.299 120.400 0.026 0.000 2.422 198 K HA 0.804 5.142 4.320 0.031 0.000 0.251 198 K C -1.359 175.278 176.600 0.061 0.000 0.933 198 K CA -0.793 55.525 56.287 0.051 0.000 0.798 198 K CB 2.783 35.318 32.500 0.058 0.000 1.238 198 K HN 0.728 nan 8.250 nan 0.000 0.428 199 M N 2.493 122.157 119.600 0.106 0.000 2.365 199 M HA 0.143 4.642 4.480 0.031 0.000 0.288 199 M C -2.228 174.244 176.300 0.286 0.000 1.152 199 M CA -0.334 55.044 55.300 0.131 0.000 0.948 199 M CB 2.519 35.102 32.600 -0.027 0.000 1.729 199 M HN 0.753 nan 8.290 nan 0.000 0.487 200 Q N 4.274 124.244 119.800 0.284 0.000 2.323 200 Q HA 0.669 5.028 4.340 0.031 0.000 0.271 200 Q C -2.198 173.957 176.000 0.259 0.000 1.048 200 Q CA -1.068 54.930 55.803 0.326 0.000 0.792 200 Q CB 2.816 31.704 28.738 0.250 0.000 1.280 200 Q HN 0.764 nan 8.270 nan 0.000 0.441 201 L N 4.408 125.770 121.223 0.233 0.000 2.319 201 L HA 0.628 4.987 4.340 0.031 0.000 0.281 201 L C -1.834 174.975 176.870 -0.100 0.000 1.005 201 L CA -0.366 54.396 54.840 -0.130 0.000 0.828 201 L CB 1.054 43.049 42.059 -0.107 0.000 1.227 201 L HN 0.736 nan 8.230 nan 0.000 0.415 202 Y N 2.695 122.906 120.300 -0.148 0.000 2.669 202 Y HA 0.875 5.444 4.550 0.031 0.000 0.335 202 Y C -1.360 174.401 175.900 -0.232 0.000 1.116 202 Y CA -1.574 56.434 58.100 -0.152 0.000 1.081 202 Y CB 1.191 39.590 38.460 -0.103 0.000 1.297 202 Y HN 0.215 nan 8.280 nan 0.000 0.484 203 V N 1.544 121.409 119.914 -0.083 0.000 2.555 203 V HA 0.370 4.508 4.120 0.031 0.000 0.302 203 V C -0.809 175.253 176.094 -0.054 0.000 1.038 203 V CA -0.941 61.168 62.300 -0.318 0.000 0.887 203 V CB 1.610 33.112 31.823 -0.535 0.000 0.991 203 V HN 0.815 nan 8.190 nan 0.000 0.434 204 E N 3.647 123.807 120.200 -0.066 0.000 2.179 204 E HA 0.576 4.944 4.350 0.031 0.000 0.275 204 E C -0.764 175.809 176.600 -0.047 0.000 0.945 204 E CA -0.573 55.830 56.400 0.006 0.000 0.792 204 E CB 2.521 32.267 29.700 0.076 0.000 1.125 204 E HN 0.639 nan 8.360 nan 0.000 0.397 205 E N 3.418 123.600 120.200 -0.031 0.000 2.580 205 E HA 0.075 4.443 4.350 0.031 0.000 0.248 205 E C -0.757 175.832 176.600 -0.018 0.000 1.018 205 E CA -0.624 55.755 56.400 -0.034 0.000 0.775 205 E CB 0.977 30.648 29.700 -0.048 0.000 1.378 205 E HN 0.393 nan 8.360 nan 0.000 0.401 206 R N 2.578 123.066 120.500 -0.020 0.000 2.652 206 R HA -0.202 4.156 4.340 0.031 0.000 0.266 206 R C 0.862 177.150 176.300 -0.020 0.000 0.866 206 R CA 0.893 56.970 56.100 -0.039 0.000 1.107 206 R CB 0.390 30.658 30.300 -0.053 0.000 0.884 206 R HN 0.703 nan 8.270 nan 0.000 0.421 207 A N 4.262 127.064 122.820 -0.030 0.000 1.927 207 A HA -0.215 4.124 4.320 0.031 0.000 0.220 207 A C 1.042 178.661 177.584 0.057 0.000 1.185 207 A CA 1.892 53.929 52.037 -0.001 0.000 0.639 207 A CB -0.327 18.665 19.000 -0.015 0.000 0.820 207 A HN 0.838 nan 8.150 nan 0.000 0.451 208 H N -0.625 118.402 119.070 -0.071 0.000 2.645 208 H HA 0.463 5.037 4.556 0.030 0.000 0.257 208 H C 0.665 175.965 175.328 -0.047 0.000 1.269 208 H CA -0.822 55.194 56.048 -0.053 0.000 1.409 208 H CB 0.306 30.035 29.762 -0.054 0.000 1.434 208 H HN 0.313 nan 8.280 nan 0.000 0.505 209 K N 2.656 123.111 120.400 0.091 0.000 2.097 209 K HA 0.047 4.385 4.320 0.031 0.000 0.206 209 K C 0.944 177.468 176.600 -0.127 0.000 1.049 209 K CA 0.774 57.047 56.287 -0.024 0.000 0.933 209 K CB -0.018 32.503 32.500 0.034 0.000 0.717 209 K HN 0.851 nan 8.250 nan 0.000 0.442 210 G N 0.000 108.782 108.800 -0.029 0.000 5.446 210 G HA2 0.000 3.978 3.960 0.031 0.000 0.244 210 G HA3 0.000 3.978 3.960 0.031 0.000 0.244 210 G CA 0.000 45.075 45.100 -0.042 0.000 0.502 210 G HN 0.000 nan 8.290 nan 0.000 0.925