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 3ls3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSVIKPDMKI KLRMEGAVNG HPFAIEGVGL GKPFEGKQSM DLKVKEGGPL DATA SEQUENCE PFAYDILTMA FXXXNRVFAK YPENIVDYFK QSFPEGYSWE RSMIYEDGGI DATA SEQUENCE CNATNDITLD GDCYICEIRF DGVNFPANGP VMQKRTVKWE LSTEKLYVRD DATA SEQUENCE GVLKSDGNYA LSLEGGGHYR CDFKTTYKAK KVVQLPDYHS VDHHIEIISH DATA SEQUENCE DKDYSNVNLH EHAEAHSE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.353 176.300 0.088 0.000 1.140 1 M CA 0.000 55.368 55.300 0.113 0.000 0.988 1 M CB 0.000 32.706 32.600 0.176 0.000 1.302 2 S N -0.453 115.284 115.700 0.061 0.000 2.556 2 S HA 0.130 4.589 4.470 -0.017 0.000 0.216 2 S C 1.052 175.678 174.600 0.044 0.000 0.970 2 S CA 0.468 58.696 58.200 0.046 0.000 0.912 2 S CB 0.410 63.627 63.200 0.028 0.000 0.790 2 S HN 0.588 nan 8.310 nan 0.000 0.504 3 V N 1.006 120.954 119.914 0.058 0.000 2.672 3 V HA 0.377 4.487 4.120 -0.017 0.000 0.242 3 V C 0.080 176.182 176.094 0.014 0.000 1.059 3 V CA 0.396 62.720 62.300 0.041 0.000 1.081 3 V CB 0.016 31.883 31.823 0.074 0.000 0.752 3 V HN 0.435 nan 8.190 nan 0.000 0.472 4 I N 3.806 124.413 120.570 0.063 0.000 2.301 4 I HA 0.382 4.542 4.170 -0.017 0.000 0.292 4 I C 0.042 176.261 176.117 0.171 0.000 1.046 4 I CA -0.117 61.202 61.300 0.033 0.000 1.282 4 I CB 0.533 38.519 38.000 -0.024 0.000 1.409 4 I HN 0.340 nan 8.210 nan 0.000 0.484 5 K N 7.626 128.088 120.400 0.104 0.000 2.139 5 K HA 0.476 4.785 4.320 -0.017 0.000 0.243 5 K C -1.993 174.761 176.600 0.256 0.000 0.983 5 K CA -1.671 54.720 56.287 0.174 0.000 0.890 5 K CB 0.787 33.331 32.500 0.073 0.000 1.090 5 K HN 0.063 nan 8.250 nan 0.000 0.445 6 P HA -0.094 nan 4.420 nan 0.000 0.220 6 P C -0.566 176.856 177.300 0.203 0.000 1.148 6 P CA 1.380 64.662 63.100 0.303 0.000 0.803 6 P CB 0.325 32.135 31.700 0.183 0.000 0.782 7 D N -0.439 120.047 120.400 0.143 0.000 2.629 7 D HA 0.384 5.013 4.640 -0.017 0.000 0.250 7 D C -0.006 176.361 176.300 0.112 0.000 1.126 7 D CA -0.091 53.984 54.000 0.125 0.000 0.852 7 D CB 1.795 42.647 40.800 0.086 0.000 1.335 7 D HN -0.035 nan 8.370 nan 0.000 0.518 8 M N 0.981 120.682 119.600 0.169 0.000 2.631 8 M HA 0.393 4.863 4.480 -0.017 0.000 0.288 8 M C -0.444 175.971 176.300 0.193 0.000 1.260 8 M CA -0.852 54.538 55.300 0.151 0.000 0.842 8 M CB 3.072 35.774 32.600 0.170 0.000 1.743 8 M HN -0.095 nan 8.290 nan 0.000 0.461 9 K N 0.982 121.456 120.400 0.123 0.000 2.185 9 K HA 0.862 5.171 4.320 -0.017 0.000 0.240 9 K C -1.229 175.496 176.600 0.209 0.000 0.983 9 K CA -0.601 55.757 56.287 0.119 0.000 0.873 9 K CB 1.972 34.500 32.500 0.048 0.000 1.118 9 K HN 0.485 nan 8.250 nan 0.000 0.441 10 I N 0.949 121.617 120.570 0.162 0.000 2.686 10 I HA 0.375 4.534 4.170 -0.017 0.000 0.295 10 I C -1.004 175.183 176.117 0.116 0.000 1.114 10 I CA -0.831 60.587 61.300 0.197 0.000 1.038 10 I CB 2.207 40.311 38.000 0.174 0.000 1.238 10 I HN 0.316 nan 8.210 nan 0.000 0.420 11 K N 5.825 126.300 120.400 0.126 0.000 2.482 11 K HA 0.781 5.091 4.320 -0.017 0.000 0.251 11 K C -1.685 174.980 176.600 0.107 0.000 0.936 11 K CA -0.701 55.640 56.287 0.090 0.000 0.791 11 K CB 2.727 35.268 32.500 0.069 0.000 1.213 11 K HN 0.464 nan 8.250 nan 0.000 0.428 12 L N -0.611 120.671 121.223 0.098 0.000 2.465 12 L HA 0.699 5.028 4.340 -0.017 0.000 0.257 12 L C -1.286 175.655 176.870 0.118 0.000 0.988 12 L CA -0.768 54.147 54.840 0.125 0.000 0.827 12 L CB 2.083 44.252 42.059 0.184 0.000 1.397 12 L HN 0.625 nan 8.230 nan 0.000 0.410 13 R N 2.690 123.264 120.500 0.123 0.000 2.574 13 R HA 0.763 5.092 4.340 -0.017 0.000 0.288 13 R C -1.704 174.678 176.300 0.137 0.000 1.004 13 R CA -0.682 55.491 56.100 0.121 0.000 0.895 13 R CB 1.794 32.136 30.300 0.070 0.000 1.191 13 R HN 1.016 nan 8.270 nan 0.000 0.444 14 M N 3.601 123.316 119.600 0.192 0.000 2.294 14 M HA 0.411 4.880 4.480 -0.017 0.000 0.335 14 M C -1.346 174.961 176.300 0.012 0.000 1.079 14 M CA -0.293 55.090 55.300 0.139 0.000 0.982 14 M CB 1.784 34.539 32.600 0.259 0.000 1.651 14 M HN 0.675 nan 8.290 nan 0.000 0.437 15 E N 2.759 122.905 120.200 -0.089 0.000 2.212 15 E HA 0.806 5.146 4.350 -0.017 0.000 0.268 15 E C -0.568 175.828 176.600 -0.341 0.000 0.902 15 E CA -0.708 55.558 56.400 -0.223 0.000 0.779 15 E CB 2.421 32.043 29.700 -0.130 0.000 1.172 15 E HN 0.942 nan 8.360 nan 0.000 0.409 16 G N 0.623 109.013 108.800 -0.684 0.000 2.561 16 G HA2 0.710 4.660 3.960 -0.017 0.000 0.310 16 G HA3 0.710 4.660 3.960 -0.017 0.000 0.310 16 G C -1.791 172.841 174.900 -0.447 0.000 1.292 16 G CA -0.145 44.641 45.100 -0.524 0.000 0.811 16 G HN 0.599 nan 8.290 nan 0.000 0.482 17 A N -1.362 121.496 122.820 0.064 0.000 2.574 17 A HA 0.783 5.092 4.320 -0.017 0.000 0.297 17 A C -1.621 176.191 177.584 0.379 0.000 1.062 17 A CA -0.482 51.735 52.037 0.300 0.000 0.686 17 A CB 1.900 20.978 19.000 0.130 0.000 1.285 17 A HN 1.601 nan 8.150 nan 0.000 0.403 18 V N 2.362 122.454 119.914 0.297 0.000 2.531 18 V HA 0.377 4.487 4.120 -0.017 0.000 0.301 18 V C -0.118 176.059 176.094 0.139 0.000 1.034 18 V CA -0.687 61.652 62.300 0.064 0.000 0.865 18 V CB 1.418 32.882 31.823 -0.598 0.000 0.995 18 V HN 0.983 nan 8.190 nan 0.000 0.424 19 N N 3.737 122.533 118.700 0.160 0.000 2.710 19 N HA -0.221 4.508 4.740 -0.017 0.000 0.249 19 N C 1.187 176.782 175.510 0.142 0.000 1.059 19 N CA 1.747 54.884 53.050 0.144 0.000 0.720 19 N CB -1.050 37.525 38.487 0.146 0.000 0.983 19 N HN 1.590 nan 8.380 nan 0.000 0.544 20 G N -1.355 107.528 108.800 0.139 0.000 2.148 20 G HA2 -0.370 3.580 3.960 -0.017 0.000 0.254 20 G HA3 -0.370 3.580 3.960 -0.017 0.000 0.254 20 G C -0.191 174.814 174.900 0.175 0.000 0.981 20 G CA 0.677 45.852 45.100 0.125 0.000 0.670 20 G HN 0.930 nan 8.290 nan 0.000 0.528 21 H N 1.861 121.023 119.070 0.154 0.000 2.690 21 H HA 0.550 5.095 4.556 -0.017 0.000 0.289 21 H C -2.032 173.474 175.328 0.297 0.000 1.089 21 H CA -1.571 54.597 56.048 0.201 0.000 1.299 21 H CB 1.472 31.367 29.762 0.222 0.000 1.405 21 H HN 0.191 nan 8.280 nan 0.000 0.463 22 P HA 0.155 nan 4.420 nan 0.000 0.274 22 P C -1.118 176.226 177.300 0.074 0.000 1.231 22 P CA -0.097 62.990 63.100 -0.022 0.000 0.790 22 P CB 0.924 32.574 31.700 -0.083 0.000 0.951 23 F N -1.399 118.577 119.950 0.045 0.000 2.741 23 F HA 0.834 5.351 4.527 -0.017 0.000 0.313 23 F C -2.026 173.839 175.800 0.109 0.000 1.153 23 F CA -1.404 56.662 58.000 0.111 0.000 0.931 23 F CB 0.883 40.036 39.000 0.255 0.000 1.335 23 F HN 0.512 nan 8.300 nan 0.000 0.460 24 A N 1.725 124.667 122.820 0.204 0.000 2.520 24 A HA 0.855 5.165 4.320 -0.017 0.000 0.298 24 A C -1.842 175.903 177.584 0.267 0.000 1.051 24 A CA -0.703 51.400 52.037 0.109 0.000 0.690 24 A CB 1.508 20.532 19.000 0.040 0.000 1.281 24 A HN 0.853 nan 8.150 nan 0.000 0.402 25 I N 1.004 121.739 120.570 0.275 0.000 2.619 25 I HA 0.397 4.557 4.170 -0.017 0.000 0.292 25 I C -0.413 175.822 176.117 0.197 0.000 1.100 25 I CA -0.207 61.261 61.300 0.281 0.000 1.043 25 I CB 2.501 40.759 38.000 0.430 0.000 1.239 25 I HN 0.755 nan 8.210 nan 0.000 0.420 26 E N 2.908 123.178 120.200 0.116 0.000 2.227 26 E HA 0.738 5.078 4.350 -0.017 0.000 0.268 26 E C -0.541 176.067 176.600 0.012 0.000 0.907 26 E CA -0.783 55.662 56.400 0.075 0.000 0.786 26 E CB 2.608 32.344 29.700 0.061 0.000 1.191 26 E HN 0.749 nan 8.360 nan 0.000 0.411 27 G N 0.260 109.063 108.800 0.005 0.000 2.612 27 G HA2 0.581 4.530 3.960 -0.017 0.000 0.298 27 G HA3 0.581 4.530 3.960 -0.017 0.000 0.298 27 G C -1.071 173.829 174.900 -0.000 0.000 1.336 27 G CA -0.631 44.444 45.100 -0.041 0.000 0.953 27 G HN 0.369 nan 8.290 nan 0.000 0.482 28 V N -1.065 118.843 119.914 -0.011 0.000 2.876 28 V HA 1.058 5.167 4.120 -0.017 0.000 0.312 28 V C 0.168 176.256 176.094 -0.010 0.000 1.085 28 V CA -0.145 62.159 62.300 0.006 0.000 0.945 28 V CB 1.464 33.293 31.823 0.009 0.000 1.017 28 V HN 1.605 nan 8.190 nan 0.000 0.428 29 G N 2.069 110.867 108.800 -0.003 0.000 2.682 29 G HA2 0.743 4.692 3.960 -0.017 0.000 0.290 29 G HA3 0.743 4.692 3.960 -0.017 0.000 0.290 29 G C -1.983 172.898 174.900 -0.033 0.000 1.425 29 G CA -0.938 44.139 45.100 -0.039 0.000 0.807 29 G HN 0.905 nan 8.290 nan 0.000 0.482 30 L N -0.213 120.958 121.223 -0.087 0.000 2.431 30 L HA 0.802 5.132 4.340 -0.017 0.000 0.266 30 L C 0.278 177.057 176.870 -0.152 0.000 0.978 30 L CA -0.715 54.092 54.840 -0.056 0.000 0.822 30 L CB 2.530 44.569 42.059 -0.034 0.000 1.310 30 L HN 0.925 nan 8.230 nan 0.000 0.409 31 G N 1.283 110.054 108.800 -0.048 0.000 2.694 31 G HA2 0.634 4.583 3.960 -0.017 0.000 0.290 31 G HA3 0.634 4.583 3.960 -0.017 0.000 0.290 31 G C -1.631 173.424 174.900 0.259 0.000 1.386 31 G CA -0.562 44.479 45.100 -0.099 0.000 0.872 31 G HN 0.425 nan 8.290 nan 0.000 0.475 32 K N 1.680 122.248 120.400 0.280 0.000 2.575 32 K HA 0.280 4.589 4.320 -0.017 0.000 0.236 32 K C -2.084 174.679 176.600 0.272 0.000 0.976 32 K CA -1.584 54.853 56.287 0.250 0.000 0.985 32 K CB 3.052 35.643 32.500 0.151 0.000 1.198 32 K HN 0.097 nan 8.250 nan 0.000 0.464 33 P HA -0.108 nan 4.420 nan 0.000 0.218 33 P C 0.438 177.598 177.300 -0.233 0.000 1.149 33 P CA 1.107 64.075 63.100 -0.221 0.000 0.817 33 P CB 0.151 31.466 31.700 -0.641 0.000 0.785 34 F N -0.500 119.506 119.950 0.094 0.000 2.615 34 F HA 0.053 4.569 4.527 -0.018 0.000 0.297 34 F C 2.020 177.878 175.800 0.096 0.000 1.124 34 F CA 0.710 58.761 58.000 0.085 0.000 1.451 34 F CB -0.489 38.547 39.000 0.061 0.000 1.103 34 F HN -0.061 nan 8.300 nan 0.000 0.569 35 E N -0.102 120.248 120.200 0.249 0.000 2.442 35 E HA 0.118 4.457 4.350 -0.017 0.000 0.195 35 E C 1.486 178.212 176.600 0.210 0.000 1.030 35 E CA 0.459 56.972 56.400 0.187 0.000 0.869 35 E CB 0.052 29.828 29.700 0.127 0.000 0.857 35 E HN 0.343 nan 8.360 nan 0.000 0.505 36 G N 2.384 111.315 108.800 0.218 0.000 2.272 36 G HA2 -0.298 3.651 3.960 -0.017 0.000 0.280 36 G HA3 -0.298 3.651 3.960 -0.017 0.000 0.280 36 G C -0.276 174.820 174.900 0.326 0.000 1.067 36 G CA 0.578 45.835 45.100 0.261 0.000 0.902 36 G HN 0.126 nan 8.290 nan 0.000 0.500 37 K N -0.338 120.177 120.400 0.192 0.000 2.426 37 K HA 0.694 5.004 4.320 -0.017 0.000 0.251 37 K C 0.039 176.583 176.600 -0.094 0.000 0.941 37 K CA -0.804 55.511 56.287 0.047 0.000 0.808 37 K CB 1.892 34.352 32.500 -0.066 0.000 1.265 37 K HN 0.550 nan 8.250 nan 0.000 0.432 38 Q N -0.361 119.298 119.800 -0.235 0.000 2.482 38 Q HA 0.624 4.954 4.340 -0.017 0.000 0.286 38 Q C -1.487 174.260 176.000 -0.423 0.000 1.007 38 Q CA -1.060 54.480 55.803 -0.439 0.000 0.801 38 Q CB 2.214 30.485 28.738 -0.777 0.000 1.455 38 Q HN 0.408 nan 8.270 nan 0.000 0.398 39 S N 1.805 117.259 115.700 -0.410 0.000 2.548 39 S HA 0.781 5.240 4.470 -0.017 0.000 0.276 39 S C -1.202 173.295 174.600 -0.171 0.000 1.129 39 S CA -0.601 57.368 58.200 -0.385 0.000 0.931 39 S CB 1.417 64.291 63.200 -0.542 0.000 1.068 39 S HN 0.605 nan 8.310 nan 0.000 0.480 40 M N 3.294 122.854 119.600 -0.067 0.000 2.386 40 M HA 0.419 4.888 4.480 -0.017 0.000 0.293 40 M C -1.813 174.469 176.300 -0.030 0.000 1.120 40 M CA -0.497 54.772 55.300 -0.053 0.000 0.909 40 M CB 2.258 34.821 32.600 -0.060 0.000 1.661 40 M HN 0.644 nan 8.290 nan 0.000 0.452 41 D N 3.732 124.108 120.400 -0.040 0.000 2.303 41 D HA 0.612 5.242 4.640 -0.017 0.000 0.236 41 D C -0.835 175.422 176.300 -0.071 0.000 1.068 41 D CA -0.117 53.858 54.000 -0.043 0.000 0.830 41 D CB 1.612 42.396 40.800 -0.027 0.000 1.109 41 D HN 0.402 nan 8.370 nan 0.000 0.496 42 L N 2.003 123.173 121.223 -0.087 0.000 2.341 42 L HA 0.455 4.785 4.340 -0.017 0.000 0.278 42 L C 0.122 176.979 176.870 -0.022 0.000 1.005 42 L CA -0.698 54.075 54.840 -0.111 0.000 0.818 42 L CB 1.946 43.872 42.059 -0.222 0.000 1.259 42 L HN 0.025 nan 8.230 nan 0.000 0.418 43 K N 2.124 122.531 120.400 0.013 0.000 2.376 43 K HA 0.522 4.831 4.320 -0.017 0.000 0.257 43 K C -1.119 175.545 176.600 0.107 0.000 0.939 43 K CA -0.685 55.633 56.287 0.051 0.000 0.809 43 K CB 1.980 34.500 32.500 0.032 0.000 1.121 43 K HN 0.298 nan 8.250 nan 0.000 0.425 44 V N 5.914 125.910 119.914 0.138 0.000 2.479 44 V HA 0.020 4.129 4.120 -0.017 0.000 0.281 44 V C 0.802 176.976 176.094 0.132 0.000 1.031 44 V CA 0.207 62.610 62.300 0.173 0.000 1.038 44 V CB 0.973 32.898 31.823 0.171 0.000 0.981 44 V HN 0.792 nan 8.190 nan 0.000 0.478 45 K N 3.098 123.584 120.400 0.143 0.000 2.313 45 K HA 0.308 4.618 4.320 -0.017 0.000 0.197 45 K C 0.388 177.051 176.600 0.105 0.000 1.061 45 K CA 0.483 56.832 56.287 0.104 0.000 0.980 45 K CB 0.713 33.266 32.500 0.089 0.000 0.888 45 K HN 0.726 nan 8.250 nan 0.000 0.502 46 E N -1.156 119.128 120.200 0.140 0.000 2.356 46 E HA 0.456 4.796 4.350 -0.017 0.000 0.275 46 E C -0.332 176.386 176.600 0.196 0.000 0.904 46 E CA -0.280 56.196 56.400 0.127 0.000 0.757 46 E CB 2.144 31.896 29.700 0.086 0.000 1.232 46 E HN 0.166 nan 8.360 nan 0.000 0.442 47 G N 1.230 110.131 108.800 0.170 0.000 2.143 47 G HA2 -0.223 3.727 3.960 -0.017 0.000 0.249 47 G HA3 -0.223 3.727 3.960 -0.017 0.000 0.249 47 G C 0.403 175.517 174.900 0.356 0.000 0.981 47 G CA -0.109 45.140 45.100 0.249 0.000 0.665 47 G HN 0.732 nan 8.290 nan 0.000 0.528 48 G N 0.059 108.982 108.800 0.206 0.000 2.477 48 G HA2 0.711 4.660 3.960 -0.017 0.000 0.304 48 G HA3 0.711 4.660 3.960 -0.017 0.000 0.304 48 G C -1.222 173.734 174.900 0.093 0.000 1.175 48 G CA -0.490 44.685 45.100 0.126 0.000 0.907 48 G HN 0.321 nan 8.290 nan 0.000 0.509 49 P HA 0.179 nan 4.420 nan 0.000 0.271 49 P C -0.113 177.130 177.300 -0.095 0.000 1.216 49 P CA -0.257 62.836 63.100 -0.012 0.000 0.771 49 P CB 1.011 32.698 31.700 -0.021 0.000 0.864 50 L N 5.405 126.514 121.223 -0.190 0.000 2.455 50 L HA 0.084 4.414 4.340 -0.017 0.000 0.272 50 L C -1.128 175.415 176.870 -0.545 0.000 1.174 50 L CA -1.208 53.345 54.840 -0.478 0.000 0.869 50 L CB 0.206 41.785 42.059 -0.801 0.000 1.130 50 L HN 0.323 nan 8.230 nan 0.000 0.474 51 P HA 0.097 nan 4.420 nan 0.000 0.258 51 P C -0.754 176.419 177.300 -0.212 0.000 1.416 51 P CA 0.191 63.102 63.100 -0.315 0.000 0.927 51 P CB -0.138 31.397 31.700 -0.275 0.000 1.444 52 F N -2.533 117.245 119.950 -0.287 0.000 2.664 52 F HA 0.801 5.318 4.527 -0.016 0.000 0.317 52 F C -0.667 174.929 175.800 -0.340 0.000 1.108 52 F CA -2.426 55.382 58.000 -0.319 0.000 0.957 52 F CB 0.386 39.167 39.000 -0.365 0.000 1.365 52 F HN -0.216 nan 8.300 nan 0.000 0.475 53 A N 1.153 123.897 122.820 -0.127 0.000 2.522 53 A HA 0.112 4.422 4.320 -0.017 0.000 0.256 53 A C 0.290 177.798 177.584 -0.128 0.000 1.086 53 A CA -0.107 51.801 52.037 -0.213 0.000 0.763 53 A CB -0.744 18.147 19.000 -0.182 0.000 1.024 53 A HN 0.980 nan 8.150 nan 0.000 0.502 54 Y N 1.656 121.684 120.300 -0.454 0.000 2.333 54 Y HA -0.202 4.339 4.550 -0.015 0.000 0.290 54 Y C 1.594 177.487 175.900 -0.011 0.000 1.144 54 Y CA 2.267 60.196 58.100 -0.285 0.000 1.228 54 Y CB 0.207 38.399 38.460 -0.447 0.000 0.985 54 Y HN 0.792 nan 8.280 nan 0.000 0.542 55 D N 0.438 120.928 120.400 0.150 0.000 2.265 55 D HA -0.210 4.419 4.640 -0.017 0.000 0.208 55 D C 2.053 178.663 176.300 0.515 0.000 0.977 55 D CA 1.723 55.910 54.000 0.313 0.000 0.871 55 D CB -0.425 40.404 40.800 0.050 0.000 0.925 55 D HN 0.684 nan 8.370 nan 0.000 0.485 56 I N -2.405 118.353 120.570 0.312 0.000 2.830 56 I HA -0.083 4.076 4.170 -0.017 0.000 0.263 56 I C 1.711 177.989 176.117 0.267 0.000 1.230 56 I CA 0.782 62.344 61.300 0.436 0.000 1.480 56 I CB -0.183 37.933 38.000 0.193 0.000 1.095 56 I HN -0.116 nan 8.210 nan 0.000 0.455 57 L N 1.097 122.297 121.223 -0.039 0.000 2.513 57 L HA 0.064 4.393 4.340 -0.017 0.000 0.222 57 L C 2.662 179.423 176.870 -0.183 0.000 1.096 57 L CA 0.902 55.501 54.840 -0.401 0.000 0.857 57 L CB -0.527 41.145 42.059 -0.645 0.000 1.026 57 L HN 0.374 nan 8.230 nan 0.000 0.469 58 T N -2.771 111.899 114.554 0.195 0.000 2.821 58 T HA -0.157 4.182 4.350 -0.017 0.000 0.267 58 T C 1.764 176.590 174.700 0.211 0.000 1.046 58 T CA 0.886 63.200 62.100 0.356 0.000 1.139 58 T CB -0.192 68.939 68.868 0.439 0.000 0.871 58 T HN 0.031 nan 8.240 nan 0.000 0.454 59 M N 1.778 121.434 119.600 0.093 0.000 2.279 59 M HA 0.273 4.743 4.480 -0.017 0.000 0.264 59 M C 2.610 178.986 176.300 0.126 0.000 1.062 59 M CA 1.255 56.565 55.300 0.018 0.000 1.099 59 M CB -0.726 31.879 32.600 0.008 0.000 1.394 59 M HN 0.484 nan 8.290 nan 0.000 0.426 60 A N -0.676 122.236 122.820 0.154 0.000 1.968 60 A HA 0.024 4.334 4.320 -0.017 0.000 0.217 60 A C 0.854 178.589 177.584 0.250 0.000 1.169 60 A CA 0.709 52.923 52.037 0.295 0.000 0.638 60 A CB -0.582 18.567 19.000 0.249 0.000 0.812 60 A HN 0.287 nan 8.150 nan 0.000 0.446 66 R N 1.969 122.421 120.500 -0.080 0.000 2.339 66 R HA 0.190 4.520 4.340 -0.017 0.000 0.199 66 R C 1.366 177.421 176.300 -0.409 0.000 1.018 66 R CA 0.457 56.248 56.100 -0.515 0.000 1.036 66 R CB -0.466 28.904 30.300 -1.550 0.000 0.899 66 R HN 0.439 nan 8.270 nan 0.000 0.473 67 V N -0.014 119.774 119.914 -0.211 0.000 2.720 67 V HA -0.112 3.998 4.120 -0.017 0.000 0.256 67 V C 0.081 175.902 176.094 -0.454 0.000 1.082 67 V CA 1.202 63.321 62.300 -0.302 0.000 1.101 67 V CB -0.283 31.228 31.823 -0.521 0.000 0.693 67 V HN 0.165 nan 8.190 nan 0.000 0.479 68 F N 1.257 121.129 119.950 -0.130 0.000 2.573 68 F HA 0.647 5.164 4.527 -0.016 0.000 0.349 68 F C 0.351 176.138 175.800 -0.022 0.000 1.213 68 F CA 0.297 58.252 58.000 -0.075 0.000 1.300 68 F CB -0.135 38.831 39.000 -0.057 0.000 1.661 68 F HN 0.102 nan 8.300 nan 0.000 0.616 69 A N 1.633 124.520 122.820 0.112 0.000 2.459 69 A HA 0.457 4.766 4.320 -0.017 0.000 0.296 69 A C -0.698 176.958 177.584 0.121 0.000 1.039 69 A CA -1.045 51.044 52.037 0.085 0.000 0.698 69 A CB 1.139 20.172 19.000 0.056 0.000 1.261 69 A HN 0.306 nan 8.150 nan 0.000 0.405 70 K N 2.580 123.006 120.400 0.043 0.000 2.315 70 K HA 0.279 4.588 4.320 -0.017 0.000 0.291 70 K C -1.471 175.106 176.600 -0.039 0.000 1.074 70 K CA 0.222 56.548 56.287 0.065 0.000 0.936 70 K CB -0.032 32.503 32.500 0.057 0.000 1.049 70 K HN 0.637 nan 8.250 nan 0.000 0.471 71 Y N 5.701 126.005 120.300 0.007 0.000 2.326 71 Y HA 0.213 4.753 4.550 -0.018 0.000 0.337 71 Y C -1.466 174.428 175.900 -0.010 0.000 1.023 71 Y CA -1.769 56.317 58.100 -0.023 0.000 1.143 71 Y CB 0.894 39.351 38.460 -0.006 0.000 1.183 71 Y HN 0.629 nan 8.280 nan 0.000 0.485 72 P HA -0.006 nan 4.420 nan 0.000 0.274 72 P C 0.175 177.523 177.300 0.079 0.000 1.256 72 P CA -0.236 62.888 63.100 0.039 0.000 0.795 72 P CB 1.023 32.714 31.700 -0.016 0.000 1.038 73 E N 1.832 122.065 120.200 0.055 0.000 2.209 73 E HA -0.217 4.123 4.350 -0.017 0.000 0.196 73 E C 0.876 177.500 176.600 0.040 0.000 0.993 73 E CA 1.491 57.919 56.400 0.047 0.000 0.819 73 E CB -1.198 28.520 29.700 0.030 0.000 0.745 73 E HN 0.545 nan 8.360 nan 0.000 0.477 74 N N 1.147 119.869 118.700 0.037 0.000 2.336 74 N HA 0.043 4.773 4.740 -0.017 0.000 0.189 74 N C 0.216 175.744 175.510 0.029 0.000 1.113 74 N CA -0.041 53.028 53.050 0.031 0.000 0.858 74 N CB 0.089 38.594 38.487 0.031 0.000 0.970 74 N HN 0.186 nan 8.380 nan 0.000 0.471 75 I N 1.012 121.606 120.570 0.040 0.000 2.406 75 I HA 0.241 4.400 4.170 -0.017 0.000 0.290 75 I C -0.204 175.922 176.117 0.015 0.000 0.999 75 I CA -1.272 60.039 61.300 0.018 0.000 1.124 75 I CB 2.528 40.525 38.000 -0.005 0.000 1.289 75 I HN -0.297 nan 8.210 nan 0.000 0.441 76 V N 4.665 124.544 119.914 -0.059 0.000 2.599 76 V HA -0.065 4.045 4.120 -0.017 0.000 0.300 76 V C 0.289 176.217 176.094 -0.275 0.000 1.034 76 V CA 0.418 62.652 62.300 -0.110 0.000 1.115 76 V CB 0.635 32.414 31.823 -0.072 0.000 0.934 76 V HN 0.666 nan 8.190 nan 0.000 0.485 77 D N 3.789 123.965 120.400 -0.374 0.000 2.456 77 D HA 0.092 4.721 4.640 -0.017 0.000 0.219 77 D C 0.537 176.553 176.300 -0.472 0.000 1.126 77 D CA -0.389 53.171 54.000 -0.733 0.000 0.890 77 D CB 0.499 40.944 40.800 -0.590 0.000 1.025 77 D HN 0.560 nan 8.370 nan 0.000 0.511 78 Y N 3.734 123.609 120.300 -0.709 0.000 2.207 78 Y HA -0.216 4.323 4.550 -0.018 0.000 0.287 78 Y C 1.098 176.543 175.900 -0.758 0.000 1.156 78 Y CA 1.756 59.406 58.100 -0.750 0.000 1.182 78 Y CB -0.094 37.758 38.460 -1.013 0.000 0.979 78 Y HN 0.361 nan 8.280 nan 0.000 0.521 79 F N -0.167 119.587 119.950 -0.327 0.000 2.149 79 F HA -0.046 4.471 4.527 -0.017 0.000 0.294 79 F C 2.284 178.012 175.800 -0.119 0.000 1.095 79 F CA 1.246 59.017 58.000 -0.383 0.000 1.276 79 F CB -0.510 38.279 39.000 -0.353 0.000 1.023 79 F HN -0.244 nan 8.300 nan 0.000 0.480 80 K N 0.265 120.689 120.400 0.040 0.000 2.097 80 K HA -0.179 4.131 4.320 -0.017 0.000 0.206 80 K C 1.955 178.604 176.600 0.082 0.000 1.049 80 K CA 1.252 57.591 56.287 0.087 0.000 0.933 80 K CB -0.337 32.145 32.500 -0.030 0.000 0.717 80 K HN 0.389 nan 8.250 nan 0.000 0.442 81 Q N 0.283 120.032 119.800 -0.084 0.000 2.291 81 Q HA -0.103 4.226 4.340 -0.017 0.000 0.205 81 Q C 2.081 177.987 176.000 -0.156 0.000 0.970 81 Q CA 1.499 57.231 55.803 -0.117 0.000 0.876 81 Q CB 0.017 28.638 28.738 -0.195 0.000 0.935 81 Q HN 0.336 nan 8.270 nan 0.000 0.455 82 S N -0.526 115.023 115.700 -0.252 0.000 2.489 82 S HA -0.017 4.442 4.470 -0.017 0.000 0.228 82 S C 0.459 174.838 174.600 -0.367 0.000 0.995 82 S CA -0.081 57.890 58.200 -0.381 0.000 0.934 82 S CB -0.112 62.771 63.200 -0.528 0.000 0.771 82 S HN 0.081 nan 8.310 nan 0.000 0.522 83 F N 2.552 122.510 119.950 0.013 0.000 2.371 83 F HA 0.420 4.937 4.527 -0.017 0.000 0.329 83 F C -1.163 174.647 175.800 0.016 0.000 1.107 83 F CA -2.253 55.779 58.000 0.053 0.000 1.137 83 F CB 0.827 39.891 39.000 0.107 0.000 1.214 83 F HN -0.061 nan 8.300 nan 0.000 0.536 84 P HA -0.019 nan 4.420 nan 0.000 0.236 84 P C 0.610 178.016 177.300 0.176 0.000 1.177 84 P CA 0.868 64.132 63.100 0.273 0.000 0.773 84 P CB 0.278 32.063 31.700 0.141 0.000 0.878 85 E N 0.474 120.676 120.200 0.004 0.000 2.051 85 E HA 0.127 4.467 4.350 -0.017 0.000 0.192 85 E C 1.454 177.958 176.600 -0.160 0.000 0.991 85 E CA 1.580 57.945 56.400 -0.059 0.000 0.799 85 E CB -0.800 28.851 29.700 -0.082 0.000 0.748 85 E HN 0.330 nan 8.360 nan 0.000 0.449 86 G N -0.997 107.501 108.800 -0.503 0.000 2.548 86 G HA2 -0.053 3.896 3.960 -0.017 0.000 0.208 86 G HA3 -0.053 3.896 3.960 -0.017 0.000 0.208 86 G C -1.007 173.708 174.900 -0.309 0.000 1.308 86 G CA -0.427 44.178 45.100 -0.825 0.000 0.924 86 G HN 0.396 nan 8.290 nan 0.000 0.540 87 Y N -1.910 118.230 120.300 -0.267 0.000 2.689 87 Y HA 0.841 5.380 4.550 -0.018 0.000 0.333 87 Y C -0.083 175.860 175.900 0.071 0.000 1.208 87 Y CA -0.415 57.653 58.100 -0.052 0.000 1.055 87 Y CB 0.859 39.342 38.460 0.037 0.000 1.304 87 Y HN 1.859 nan 8.280 nan 0.000 0.455 88 S N 0.944 116.736 115.700 0.152 0.000 2.634 88 S HA 0.833 5.293 4.470 -0.017 0.000 0.296 88 S C -1.416 173.385 174.600 0.334 0.000 1.104 88 S CA -0.679 57.530 58.200 0.015 0.000 0.920 88 S CB 2.109 65.294 63.200 -0.025 0.000 1.111 88 S HN 1.397 nan 8.310 nan 0.000 0.493 89 W N -0.088 121.287 121.300 0.127 0.000 3.031 89 W HA 0.804 5.453 4.660 -0.018 0.000 0.337 89 W C -1.566 174.932 176.519 -0.034 0.000 1.187 89 W CA -0.858 56.527 57.345 0.067 0.000 1.166 89 W CB 0.973 30.479 29.460 0.076 0.000 1.437 89 W HN 0.720 nan 8.180 nan 0.000 0.551 90 E N 1.747 122.168 120.200 0.369 0.000 2.292 90 E HA 0.552 4.892 4.350 -0.017 0.000 0.272 90 E C -1.280 175.420 176.600 0.167 0.000 0.881 90 E CA -1.022 55.514 56.400 0.227 0.000 0.754 90 E CB 3.514 33.251 29.700 0.061 0.000 1.201 90 E HN 0.403 nan 8.360 nan 0.000 0.425 91 R N 1.303 121.881 120.500 0.131 0.000 2.626 91 R HA 0.450 4.779 4.340 -0.017 0.000 0.274 91 R C -1.603 174.607 176.300 -0.151 0.000 1.031 91 R CA -0.484 55.577 56.100 -0.066 0.000 0.898 91 R CB 1.647 31.855 30.300 -0.153 0.000 1.222 91 R HN 0.672 nan 8.270 nan 0.000 0.455 92 S N 3.765 119.328 115.700 -0.229 0.000 2.503 92 S HA 0.640 5.100 4.470 -0.017 0.000 0.301 92 S C -0.468 173.883 174.600 -0.414 0.000 1.087 92 S CA -0.925 57.114 58.200 -0.268 0.000 1.042 92 S CB 1.651 64.739 63.200 -0.186 0.000 1.043 92 S HN 0.563 nan 8.310 nan 0.000 0.489 93 M N 3.265 122.592 119.600 -0.455 0.000 2.093 93 M HA 0.476 4.945 4.480 -0.017 0.000 0.297 93 M C -1.283 174.804 176.300 -0.356 0.000 0.938 93 M CA -0.180 54.742 55.300 -0.630 0.000 0.920 93 M CB 1.577 33.672 32.600 -0.842 0.000 1.517 93 M HN 0.587 nan 8.290 nan 0.000 0.427 94 I N 3.560 123.933 120.570 -0.329 0.000 2.354 94 I HA 0.353 4.513 4.170 -0.017 0.000 0.286 94 I C -0.959 175.027 176.117 -0.218 0.000 1.007 94 I CA -0.711 60.476 61.300 -0.188 0.000 1.167 94 I CB 0.738 38.654 38.000 -0.139 0.000 1.320 94 I HN 0.549 nan 8.210 nan 0.000 0.458 95 Y N 3.970 124.231 120.300 -0.064 0.000 2.307 95 Y HA 0.056 4.595 4.550 -0.018 0.000 0.324 95 Y C 1.694 177.558 175.900 -0.060 0.000 1.238 95 Y CA -0.423 57.626 58.100 -0.085 0.000 1.280 95 Y CB 0.856 39.325 38.460 0.014 0.000 1.248 95 Y HN 0.591 nan 8.280 nan 0.000 0.508 96 E N -0.323 119.923 120.200 0.078 0.000 2.338 96 E HA -0.169 4.171 4.350 -0.017 0.000 0.197 96 E C 0.186 176.888 176.600 0.170 0.000 1.007 96 E CA 1.352 57.815 56.400 0.105 0.000 0.849 96 E CB -0.142 29.620 29.700 0.103 0.000 0.774 96 E HN 0.742 nan 8.360 nan 0.000 0.506 97 D N -0.336 120.234 120.400 0.283 0.000 2.358 97 D HA 0.131 4.761 4.640 -0.017 0.000 0.224 97 D C 1.241 177.613 176.300 0.121 0.000 1.123 97 D CA 0.310 54.441 54.000 0.220 0.000 0.833 97 D CB 0.542 41.513 40.800 0.285 0.000 0.946 97 D HN 0.323 nan 8.370 nan 0.000 0.505 98 G N -0.585 108.262 108.800 0.077 0.000 2.213 98 G HA2 -0.171 3.778 3.960 -0.017 0.000 0.236 98 G HA3 -0.171 3.778 3.960 -0.017 0.000 0.236 98 G C 0.719 175.536 174.900 -0.139 0.000 0.991 98 G CA -0.138 44.951 45.100 -0.018 0.000 0.629 98 G HN 0.767 nan 8.290 nan 0.000 0.517 99 G N 0.080 108.731 108.800 -0.248 0.000 2.380 99 G HA2 0.471 4.420 3.960 -0.017 0.000 0.242 99 G HA3 0.471 4.420 3.960 -0.017 0.000 0.242 99 G C -0.131 174.488 174.900 -0.467 0.000 1.298 99 G CA 0.245 44.801 45.100 -0.907 0.000 0.878 99 G HN 0.784 nan 8.290 nan 0.000 0.542 100 I N 1.086 121.378 120.570 -0.464 0.000 2.533 100 I HA 0.256 4.416 4.170 -0.017 0.000 0.290 100 I C -0.449 175.581 176.117 -0.144 0.000 1.056 100 I CA -0.657 60.536 61.300 -0.179 0.000 1.057 100 I CB 2.291 40.196 38.000 -0.157 0.000 1.240 100 I HN 0.351 nan 8.210 nan 0.000 0.423 101 C N 4.438 123.700 119.300 -0.063 0.000 2.456 101 C HA 0.638 5.087 4.460 -0.017 0.000 0.325 101 C C -0.339 174.453 174.990 -0.329 0.000 1.217 101 C CA -0.618 58.276 59.018 -0.208 0.000 1.687 101 C CB 1.068 28.711 27.740 -0.162 0.000 2.270 101 C HN 0.826 nan 8.230 nan 0.000 0.499 102 N N 1.153 119.617 118.700 -0.393 0.000 2.238 102 N HA 0.809 5.539 4.740 -0.017 0.000 0.302 102 N C -1.183 174.128 175.510 -0.332 0.000 1.072 102 N CA -0.475 52.391 53.050 -0.306 0.000 0.792 102 N CB 1.676 40.050 38.487 -0.189 0.000 1.425 102 N HN 0.891 nan 8.380 nan 0.000 0.478 103 A N 0.137 122.870 122.820 -0.145 0.000 2.539 103 A HA 0.874 5.183 4.320 -0.017 0.000 0.296 103 A C -0.724 176.913 177.584 0.089 0.000 1.073 103 A CA -0.527 51.508 52.037 -0.004 0.000 0.700 103 A CB 1.156 20.279 19.000 0.205 0.000 1.296 103 A HN 1.079 nan 8.150 nan 0.000 0.405 104 T N -0.671 113.811 114.554 -0.120 0.000 2.906 104 T HA 0.751 5.091 4.350 -0.017 0.000 0.295 104 T C -1.013 173.236 174.700 -0.752 0.000 1.061 104 T CA -0.814 61.081 62.100 -0.341 0.000 1.000 104 T CB 1.855 70.604 68.868 -0.199 0.000 1.103 104 T HN 0.721 nan 8.240 nan 0.000 0.486 105 N N 0.495 118.518 118.700 -1.129 0.000 2.287 105 N HA 0.453 5.182 4.740 -0.017 0.000 0.289 105 N C -2.361 172.765 175.510 -0.641 0.000 1.066 105 N CA -0.508 51.934 53.050 -1.013 0.000 0.841 105 N CB 2.586 40.085 38.487 -1.648 0.000 1.599 105 N HN 0.913 nan 8.380 nan 0.000 0.476 106 D N 2.491 122.669 120.400 -0.370 0.000 2.408 106 D HA 0.488 5.117 4.640 -0.017 0.000 0.243 106 D C -0.779 175.410 176.300 -0.186 0.000 1.075 106 D CA -0.283 53.572 54.000 -0.243 0.000 0.832 106 D CB 0.752 41.464 40.800 -0.147 0.000 1.162 106 D HN 0.437 nan 8.370 nan 0.000 0.515 107 I N 3.729 124.173 120.570 -0.210 0.000 2.389 107 I HA 0.366 4.525 4.170 -0.017 0.000 0.288 107 I C 0.312 176.483 176.117 0.090 0.000 0.999 107 I CA -0.503 60.755 61.300 -0.070 0.000 1.129 107 I CB 1.785 39.675 38.000 -0.183 0.000 1.288 107 I HN 0.406 nan 8.210 nan 0.000 0.444 108 T N 3.436 118.112 114.554 0.204 0.000 2.888 108 T HA 0.759 5.098 4.350 -0.017 0.000 0.288 108 T C -0.944 173.968 174.700 0.353 0.000 1.063 108 T CA -0.864 61.390 62.100 0.257 0.000 1.010 108 T CB 2.206 71.143 68.868 0.115 0.000 1.214 108 T HN 0.276 nan 8.240 nan 0.000 0.533 109 L N 1.304 122.691 121.223 0.273 0.000 2.381 109 L HA 0.720 5.050 4.340 -0.017 0.000 0.274 109 L C -1.681 175.202 176.870 0.022 0.000 0.988 109 L CA -0.328 54.568 54.840 0.093 0.000 0.824 109 L CB 1.766 43.887 42.059 0.103 0.000 1.263 109 L HN 0.869 nan 8.230 nan 0.000 0.410 110 D N 4.013 124.387 120.400 -0.043 0.000 2.469 110 D HA 0.587 5.217 4.640 -0.017 0.000 0.251 110 D C 0.690 176.949 176.300 -0.068 0.000 1.173 110 D CA 0.869 54.850 54.000 -0.031 0.000 0.882 110 D CB 1.381 42.177 40.800 -0.007 0.000 1.129 110 D HN 0.890 nan 8.370 nan 0.000 0.549 111 G N 4.886 113.649 108.800 -0.061 0.000 2.602 111 G HA2 -0.378 3.572 3.960 -0.017 0.000 0.310 111 G HA3 -0.378 3.572 3.960 -0.017 0.000 0.310 111 G C 0.731 175.555 174.900 -0.127 0.000 1.183 111 G CA 0.655 45.714 45.100 -0.069 0.000 0.979 111 G HN 0.549 nan 8.290 nan 0.000 0.545 112 D N -0.307 120.019 120.400 -0.124 0.000 2.349 112 D HA 0.379 5.008 4.640 -0.017 0.000 0.214 112 D C 0.205 176.359 176.300 -0.243 0.000 1.063 112 D CA 0.410 54.309 54.000 -0.168 0.000 0.847 112 D CB 0.444 41.196 40.800 -0.080 0.000 0.933 112 D HN 0.489 nan 8.370 nan 0.000 0.513 113 C N 1.299 120.463 119.300 -0.226 0.000 2.281 113 C HA 0.390 4.840 4.460 -0.017 0.000 0.323 113 C C -0.510 174.362 174.990 -0.197 0.000 1.270 113 C CA -0.821 58.105 59.018 -0.153 0.000 1.559 113 C CB -1.357 26.359 27.740 -0.040 0.000 2.239 113 C HN 0.173 nan 8.230 nan 0.000 0.488 114 Y N 5.590 125.909 120.300 0.031 0.000 2.425 114 Y HA 0.423 4.962 4.550 -0.018 0.000 0.331 114 Y C 0.858 176.805 175.900 0.079 0.000 1.157 114 Y CA 0.101 58.229 58.100 0.048 0.000 1.372 114 Y CB 0.409 38.913 38.460 0.074 0.000 1.253 114 Y HN 0.454 nan 8.280 nan 0.000 0.536 115 I N 3.727 124.431 120.570 0.224 0.000 2.362 115 I HA 0.317 4.477 4.170 -0.017 0.000 0.289 115 I C -0.966 175.231 176.117 0.133 0.000 0.994 115 I CA -0.477 60.910 61.300 0.145 0.000 1.158 115 I CB 0.984 39.039 38.000 0.091 0.000 1.315 115 I HN 0.534 nan 8.210 nan 0.000 0.451 116 C N 4.681 124.049 119.300 0.112 0.000 2.369 116 C HA 0.404 4.854 4.460 -0.017 0.000 0.322 116 C C 0.155 175.166 174.990 0.033 0.000 1.258 116 C CA -0.668 58.390 59.018 0.066 0.000 1.487 116 C CB 1.132 28.938 27.740 0.111 0.000 2.165 116 C HN 0.726 nan 8.230 nan 0.000 0.483 117 E N 3.187 123.367 120.200 -0.032 0.000 2.145 117 E HA 0.644 4.983 4.350 -0.017 0.000 0.262 117 E C -1.344 175.194 176.600 -0.104 0.000 0.883 117 E CA -0.284 56.091 56.400 -0.041 0.000 0.748 117 E CB 0.682 30.354 29.700 -0.047 0.000 1.140 117 E HN 0.682 nan 8.360 nan 0.000 0.417 118 I N 3.631 124.164 120.570 -0.062 0.000 2.441 118 I HA 0.437 4.597 4.170 -0.017 0.000 0.295 118 I C -0.190 175.891 176.117 -0.060 0.000 0.994 118 I CA -0.933 60.307 61.300 -0.100 0.000 1.144 118 I CB 1.771 39.760 38.000 -0.019 0.000 1.314 118 I HN 0.375 nan 8.210 nan 0.000 0.445 119 R N 5.524 125.974 120.500 -0.082 0.000 2.514 119 R HA 0.612 4.941 4.340 -0.017 0.000 0.301 119 R C -1.957 174.366 176.300 0.040 0.000 0.962 119 R CA -0.431 55.644 56.100 -0.042 0.000 0.882 119 R CB 1.129 31.384 30.300 -0.076 0.000 1.143 119 R HN 0.512 nan 8.270 nan 0.000 0.452 120 F N 3.341 123.232 119.950 -0.097 0.000 2.557 120 F HA 0.476 4.993 4.527 -0.016 0.000 0.316 120 F C -1.384 174.406 175.800 -0.016 0.000 1.141 120 F CA -0.536 57.449 58.000 -0.025 0.000 0.922 120 F CB 1.954 40.979 39.000 0.042 0.000 1.194 120 F HN 0.523 nan 8.300 nan 0.000 0.443 121 D N 4.629 124.819 120.400 -0.350 0.000 2.575 121 D HA 0.342 4.971 4.640 -0.017 0.000 0.250 121 D C -0.619 175.545 176.300 -0.227 0.000 1.279 121 D CA -0.364 53.545 54.000 -0.152 0.000 0.925 121 D CB 2.100 42.838 40.800 -0.103 0.000 1.261 121 D HN 0.759 nan 8.370 nan 0.000 0.567 122 G N 0.596 109.399 108.800 0.006 0.000 2.415 122 G HA2 0.616 4.565 3.960 -0.017 0.000 0.327 122 G HA3 0.616 4.565 3.960 -0.017 0.000 0.327 122 G C -0.118 174.859 174.900 0.128 0.000 1.182 122 G CA -0.568 44.613 45.100 0.135 0.000 0.924 122 G HN 0.322 nan 8.290 nan 0.000 0.470 123 V N -0.121 119.786 119.914 -0.013 0.000 3.130 123 V HA 0.704 4.813 4.120 -0.017 0.000 0.310 123 V C 0.275 176.249 176.094 -0.200 0.000 1.158 123 V CA -1.162 61.113 62.300 -0.041 0.000 1.029 123 V CB 1.887 33.680 31.823 -0.049 0.000 1.057 123 V HN 0.740 nan 8.190 nan 0.000 0.436 124 N N -0.327 118.316 118.700 -0.095 0.000 2.776 124 N HA -0.178 4.552 4.740 -0.017 0.000 0.250 124 N C -0.685 174.719 175.510 -0.178 0.000 1.112 124 N CA 1.098 54.075 53.050 -0.122 0.000 0.733 124 N CB -1.454 36.947 38.487 -0.142 0.000 1.097 124 N HN 0.759 nan 8.380 nan 0.000 0.558 125 F N 1.421 121.370 119.950 -0.002 0.000 2.467 125 F HA 0.262 4.779 4.527 -0.016 0.000 0.362 125 F C -1.306 174.489 175.800 -0.009 0.000 1.090 125 F CA -1.591 56.402 58.000 -0.011 0.000 1.202 125 F CB 0.262 39.233 39.000 -0.049 0.000 1.113 125 F HN -0.130 nan 8.300 nan 0.000 0.541 126 P HA 0.045 nan 4.420 nan 0.000 0.268 126 P C 0.141 177.482 177.300 0.069 0.000 1.204 126 P CA 0.084 63.236 63.100 0.086 0.000 0.768 126 P CB 0.928 32.666 31.700 0.063 0.000 0.842 127 A N 3.249 126.095 122.820 0.044 0.000 2.019 127 A HA -0.211 4.099 4.320 -0.017 0.000 0.219 127 A C 1.798 179.382 177.584 0.001 0.000 1.164 127 A CA 1.860 53.912 52.037 0.025 0.000 0.644 127 A CB -1.010 18.002 19.000 0.020 0.000 0.805 127 A HN 0.582 nan 8.150 nan 0.000 0.449 128 N N -0.679 118.019 118.700 -0.003 0.000 2.235 128 N HA 0.217 4.946 4.740 -0.017 0.000 0.209 128 N C 0.641 176.124 175.510 -0.045 0.000 1.122 128 N CA 0.594 53.630 53.050 -0.023 0.000 0.845 128 N CB 0.041 38.519 38.487 -0.016 0.000 1.004 128 N HN 0.346 nan 8.380 nan 0.000 0.499 129 G N 0.118 108.891 108.800 -0.045 0.000 2.616 129 G HA2 0.177 4.127 3.960 -0.017 0.000 0.268 129 G HA3 0.177 4.127 3.960 -0.017 0.000 0.268 129 G C -1.485 173.303 174.900 -0.187 0.000 1.213 129 G CA -0.905 44.133 45.100 -0.104 0.000 0.926 129 G HN 0.065 nan 8.290 nan 0.000 0.523 130 P HA -0.047 nan 4.420 nan 0.000 0.223 130 P C 1.790 178.904 177.300 -0.310 0.000 1.151 130 P CA 0.356 63.242 63.100 -0.357 0.000 0.787 130 P CB 0.214 31.590 31.700 -0.540 0.000 0.788 131 V N -0.092 119.629 119.914 -0.323 0.000 2.302 131 V HA -0.157 3.952 4.120 -0.017 0.000 0.243 131 V C 2.537 178.494 176.094 -0.229 0.000 1.036 131 V CA 1.636 63.741 62.300 -0.326 0.000 1.020 131 V CB -1.046 30.409 31.823 -0.614 0.000 0.657 131 V HN 0.011 nan 8.190 nan 0.000 0.453 132 M N -0.477 119.025 119.600 -0.164 0.000 2.394 132 M HA -0.035 4.435 4.480 -0.017 0.000 0.264 132 M C 1.834 178.078 176.300 -0.093 0.000 1.073 132 M CA 1.214 56.460 55.300 -0.090 0.000 1.111 132 M CB -0.981 31.602 32.600 -0.028 0.000 1.401 132 M HN 0.320 nan 8.290 nan 0.000 0.448 133 Q N 0.436 120.168 119.800 -0.113 0.000 2.319 133 Q HA 0.122 4.451 4.340 -0.017 0.000 0.202 133 Q C -0.076 175.851 176.000 -0.121 0.000 0.896 133 Q CA 0.037 55.778 55.803 -0.103 0.000 0.942 133 Q CB 0.215 28.897 28.738 -0.093 0.000 1.083 133 Q HN 0.455 nan 8.270 nan 0.000 0.510 134 K N 0.457 120.765 120.400 -0.153 0.000 3.257 134 K HA -0.213 4.097 4.320 -0.017 0.000 0.270 134 K C 0.433 176.946 176.600 -0.145 0.000 0.984 134 K CA 0.308 56.492 56.287 -0.171 0.000 0.739 134 K CB -0.894 31.501 32.500 -0.175 0.000 1.351 134 K HN 0.014 nan 8.250 nan 0.000 0.463 135 R N 0.416 120.823 120.500 -0.154 0.000 2.393 135 R HA 0.016 4.346 4.340 -0.017 0.000 0.244 135 R C 0.358 176.574 176.300 -0.140 0.000 0.920 135 R CA 0.617 56.636 56.100 -0.135 0.000 1.076 135 R CB 0.610 30.823 30.300 -0.145 0.000 1.119 135 R HN 0.468 nan 8.270 nan 0.000 0.524 136 T N -3.472 110.989 114.554 -0.155 0.000 2.909 136 T HA 0.290 4.629 4.350 -0.017 0.000 0.289 136 T C 1.050 175.678 174.700 -0.119 0.000 1.005 136 T CA -0.816 61.193 62.100 -0.152 0.000 1.084 136 T CB 1.915 70.674 68.868 -0.182 0.000 0.975 136 T HN -0.186 nan 8.240 nan 0.000 0.509 137 V N 1.640 121.489 119.914 -0.110 0.000 2.721 137 V HA 0.366 4.475 4.120 -0.017 0.000 0.236 137 V C 0.553 176.625 176.094 -0.036 0.000 1.116 137 V CA 0.855 63.122 62.300 -0.056 0.000 1.148 137 V CB -0.468 31.329 31.823 -0.043 0.000 0.886 137 V HN 1.156 nan 8.190 nan 0.000 0.490 138 K N -1.400 118.960 120.400 -0.067 0.000 2.625 138 K HA 0.267 4.577 4.320 -0.017 0.000 0.284 138 K C -2.141 174.434 176.600 -0.042 0.000 0.984 138 K CA -0.816 55.467 56.287 -0.007 0.000 0.865 138 K CB 0.792 33.347 32.500 0.090 0.000 1.468 138 K HN 0.036 nan 8.250 nan 0.000 0.407 139 W N 2.088 123.445 121.300 0.095 0.000 2.218 139 W HA 0.212 4.861 4.660 -0.018 0.000 0.326 139 W C 0.498 177.074 176.519 0.095 0.000 1.276 139 W CA -0.096 57.297 57.345 0.080 0.000 1.210 139 W CB 0.692 30.148 29.460 -0.006 0.000 1.143 139 W HN 0.349 nan 8.180 nan 0.000 0.563 140 E N 2.100 122.516 120.200 0.360 0.000 2.392 140 E HA 0.140 4.479 4.350 -0.017 0.000 0.256 140 E C -0.054 176.667 176.600 0.203 0.000 1.145 140 E CA -0.553 56.000 56.400 0.255 0.000 0.929 140 E CB 0.502 30.324 29.700 0.204 0.000 0.998 140 E HN 0.344 nan 8.360 nan 0.000 0.442 141 L N 1.692 123.011 121.223 0.161 0.000 2.578 141 L HA -0.090 4.240 4.340 -0.017 0.000 0.279 141 L C 0.759 177.646 176.870 0.027 0.000 1.227 141 L CA 0.478 55.381 54.840 0.104 0.000 0.900 141 L CB -0.167 41.925 42.059 0.055 0.000 1.144 141 L HN 0.463 nan 8.230 nan 0.000 0.496 142 S N 0.968 116.633 115.700 -0.058 0.000 2.568 142 S HA 0.691 5.150 4.470 -0.017 0.000 0.302 142 S C -0.403 174.204 174.600 0.011 0.000 1.082 142 S CA -0.851 57.255 58.200 -0.156 0.000 1.009 142 S CB 2.077 64.779 63.200 -0.830 0.000 1.069 142 S HN 0.481 nan 8.310 nan 0.000 0.500 143 T N 1.727 116.358 114.554 0.129 0.000 2.815 143 T HA 0.413 4.752 4.350 -0.017 0.000 0.289 143 T C -0.785 174.063 174.700 0.247 0.000 1.000 143 T CA -0.497 61.690 62.100 0.144 0.000 0.958 143 T CB 1.136 70.055 68.868 0.084 0.000 0.944 143 T HN 0.774 nan 8.240 nan 0.000 0.442 144 E N 2.975 123.320 120.200 0.242 0.000 2.227 144 E HA 0.273 4.612 4.350 -0.017 0.000 0.282 144 E C -0.555 176.068 176.600 0.039 0.000 1.015 144 E CA -0.862 55.665 56.400 0.212 0.000 0.823 144 E CB 0.502 30.402 29.700 0.333 0.000 1.081 144 E HN 0.219 nan 8.360 nan 0.000 0.396 145 K N 4.427 124.822 120.400 -0.008 0.000 2.235 145 K HA 0.377 4.687 4.320 -0.017 0.000 0.266 145 K C -0.905 175.559 176.600 -0.227 0.000 0.980 145 K CA -0.776 55.414 56.287 -0.161 0.000 0.849 145 K CB 1.166 33.642 32.500 -0.040 0.000 1.098 145 K HN 0.400 nan 8.250 nan 0.000 0.445 146 L N 3.946 124.862 121.223 -0.512 0.000 2.346 146 L HA 0.538 4.867 4.340 -0.017 0.000 0.276 146 L C -0.651 175.987 176.870 -0.387 0.000 1.006 146 L CA -0.939 53.656 54.840 -0.409 0.000 0.817 146 L CB 0.943 42.693 42.059 -0.516 0.000 1.272 146 L HN 0.534 nan 8.230 nan 0.000 0.421 147 Y N 0.328 120.485 120.300 -0.239 0.000 2.571 147 Y HA 0.802 5.342 4.550 -0.018 0.000 0.341 147 Y C -1.154 174.725 175.900 -0.036 0.000 1.076 147 Y CA -1.560 56.499 58.100 -0.068 0.000 1.029 147 Y CB 0.915 39.437 38.460 0.103 0.000 1.308 147 Y HN 0.191 nan 8.280 nan 0.000 0.461 148 V N 3.921 123.864 119.914 0.048 0.000 2.607 148 V HA 0.584 4.694 4.120 -0.017 0.000 0.289 148 V C -0.183 175.939 176.094 0.047 0.000 1.053 148 V CA -0.444 61.824 62.300 -0.053 0.000 0.996 148 V CB 1.272 33.093 31.823 -0.004 0.000 0.995 148 V HN 0.853 nan 8.190 nan 0.000 0.476 149 R N 2.639 123.116 120.500 -0.039 0.000 2.584 149 R HA 0.352 4.681 4.340 -0.017 0.000 0.276 149 R C -0.979 175.325 176.300 0.006 0.000 1.046 149 R CA -0.492 55.633 56.100 0.042 0.000 0.906 149 R CB 1.285 31.647 30.300 0.103 0.000 1.215 149 R HN 0.764 nan 8.270 nan 0.000 0.449 150 D N 2.919 123.335 120.400 0.026 0.000 2.837 150 D HA -0.179 4.451 4.640 -0.017 0.000 0.230 150 D C 0.669 176.977 176.300 0.014 0.000 1.152 150 D CA 2.080 56.091 54.000 0.019 0.000 0.736 150 D CB -1.086 39.723 40.800 0.015 0.000 1.084 150 D HN 1.062 nan 8.370 nan 0.000 0.429 151 G N -2.213 106.595 108.800 0.013 0.000 2.162 151 G HA2 -0.179 3.771 3.960 -0.017 0.000 0.260 151 G HA3 -0.179 3.771 3.960 -0.017 0.000 0.260 151 G C 0.462 175.379 174.900 0.027 0.000 0.976 151 G CA 1.224 46.337 45.100 0.022 0.000 0.655 151 G HN 1.343 nan 8.290 nan 0.000 0.533 152 V N -3.235 116.669 119.914 -0.017 0.000 3.164 152 V HA 0.935 5.045 4.120 -0.017 0.000 0.313 152 V C -0.159 175.803 176.094 -0.220 0.000 1.188 152 V CA -1.445 60.825 62.300 -0.049 0.000 1.058 152 V CB 2.052 33.881 31.823 0.011 0.000 1.110 152 V HN 0.816 nan 8.190 nan 0.000 0.453 153 L N 1.569 122.574 121.223 -0.363 0.000 2.296 153 L HA 0.671 5.001 4.340 -0.017 0.000 0.286 153 L C -0.171 176.554 176.870 -0.241 0.000 1.023 153 L CA -0.058 54.511 54.840 -0.453 0.000 0.812 153 L CB 0.971 42.504 42.059 -0.877 0.000 1.223 153 L HN 0.837 nan 8.230 nan 0.000 0.421 154 K N 2.515 122.644 120.400 -0.451 0.000 2.221 154 K HA 0.827 5.137 4.320 -0.017 0.000 0.243 154 K C -0.903 175.443 176.600 -0.423 0.000 0.968 154 K CA -0.686 55.292 56.287 -0.514 0.000 0.846 154 K CB 2.009 34.011 32.500 -0.829 0.000 1.141 154 K HN 0.744 nan 8.250 nan 0.000 0.434 155 S N 0.298 115.899 115.700 -0.165 0.000 2.579 155 S HA 0.642 5.101 4.470 -0.017 0.000 0.272 155 S C -1.850 172.775 174.600 0.043 0.000 1.141 155 S CA -0.963 57.240 58.200 0.005 0.000 0.843 155 S CB 1.820 65.108 63.200 0.147 0.000 1.122 155 S HN 0.640 nan 8.310 nan 0.000 0.468 156 D N -0.962 119.477 120.400 0.065 0.000 2.609 156 D HA 0.739 5.369 4.640 -0.017 0.000 0.239 156 D C -0.424 175.823 176.300 -0.089 0.000 1.229 156 D CA -0.631 53.359 54.000 -0.017 0.000 0.808 156 D CB 1.033 41.839 40.800 0.009 0.000 1.448 156 D HN 0.937 nan 8.370 nan 0.000 0.433 157 G N -0.378 108.241 108.800 -0.303 0.000 2.706 157 G HA2 0.493 4.443 3.960 -0.017 0.000 0.297 157 G HA3 0.493 4.443 3.960 -0.017 0.000 0.297 157 G C -1.429 173.079 174.900 -0.653 0.000 1.403 157 G CA -1.173 43.597 45.100 -0.551 0.000 0.954 157 G HN 0.680 nan 8.290 nan 0.000 0.500 158 N N 0.720 119.231 118.700 -0.315 0.000 2.699 158 N HA 0.302 5.032 4.740 -0.017 0.000 0.232 158 N C -1.152 174.391 175.510 0.054 0.000 1.027 158 N CA -0.639 52.321 53.050 -0.150 0.000 0.920 158 N CB 0.745 39.210 38.487 -0.036 0.000 1.148 158 N HN 0.261 nan 8.380 nan 0.000 0.509 159 Y N 0.792 121.076 120.300 -0.026 0.000 2.458 159 Y HA 0.764 5.304 4.550 -0.017 0.000 0.322 159 Y C 0.356 176.397 175.900 0.234 0.000 1.259 159 Y CA -2.159 55.958 58.100 0.029 0.000 1.302 159 Y CB 1.270 39.570 38.460 -0.266 0.000 1.314 159 Y HN 0.622 nan 8.280 nan 0.000 0.509 160 A N 1.673 124.828 122.820 0.559 0.000 2.459 160 A HA 0.676 4.985 4.320 -0.017 0.000 0.296 160 A C -1.673 176.108 177.584 0.328 0.000 1.039 160 A CA -0.673 51.595 52.037 0.386 0.000 0.698 160 A CB 0.842 19.969 19.000 0.212 0.000 1.261 160 A HN 0.701 nan 8.150 nan 0.000 0.405 161 L N 2.399 123.644 121.223 0.036 0.000 2.289 161 L HA 0.480 4.810 4.340 -0.017 0.000 0.285 161 L C 0.962 177.853 176.870 0.034 0.000 1.049 161 L CA -0.448 54.262 54.840 -0.216 0.000 0.804 161 L CB 1.911 43.693 42.059 -0.461 0.000 1.195 161 L HN 0.880 nan 8.230 nan 0.000 0.428 162 S N 3.964 119.646 115.700 -0.030 0.000 2.584 162 S HA 0.619 5.078 4.470 -0.017 0.000 0.273 162 S C -0.419 174.082 174.600 -0.165 0.000 1.311 162 S CA -0.796 57.279 58.200 -0.207 0.000 1.034 162 S CB 0.957 64.052 63.200 -0.176 0.000 0.939 162 S HN 0.439 nan 8.310 nan 0.000 0.513 163 L N 1.369 122.479 121.223 -0.189 0.000 2.334 163 L HA 0.476 4.805 4.340 -0.017 0.000 0.270 163 L C 0.534 177.338 176.870 -0.111 0.000 1.018 163 L CA -0.935 53.828 54.840 -0.129 0.000 0.811 163 L CB 1.185 43.179 42.059 -0.107 0.000 1.271 163 L HN 0.714 nan 8.230 nan 0.000 0.443 164 E N 1.109 121.254 120.200 -0.091 0.000 2.417 164 E HA 0.139 4.478 4.350 -0.017 0.000 0.261 164 E C 0.780 177.343 176.600 -0.061 0.000 1.000 164 E CA 0.836 57.196 56.400 -0.068 0.000 0.919 164 E CB 0.492 30.155 29.700 -0.061 0.000 0.955 164 E HN 0.881 nan 8.360 nan 0.000 0.455 165 G N 2.487 111.258 108.800 -0.049 0.000 2.176 165 G HA2 -0.202 3.747 3.960 -0.017 0.000 0.253 165 G HA3 -0.202 3.747 3.960 -0.017 0.000 0.253 165 G C 0.541 175.414 174.900 -0.044 0.000 0.979 165 G CA 0.016 45.092 45.100 -0.040 0.000 0.641 165 G HN 1.228 nan 8.290 nan 0.000 0.530 166 G N -1.844 106.915 108.800 -0.067 0.000 2.612 166 G HA2 0.562 4.512 3.960 -0.017 0.000 0.686 166 G HA3 0.562 4.512 3.960 -0.017 0.000 0.686 166 G C 0.964 175.805 174.900 -0.099 0.000 1.274 166 G CA 0.955 46.006 45.100 -0.082 0.000 0.849 166 G HN 2.652 nan 8.290 nan 0.000 0.595 167 G N -0.743 107.983 108.800 -0.124 0.000 2.756 167 G HA2 0.409 4.359 3.960 -0.017 0.000 0.678 167 G HA3 0.409 4.359 3.960 -0.017 0.000 0.678 167 G C -0.586 174.157 174.900 -0.262 0.000 1.349 167 G CA 0.623 45.681 45.100 -0.070 0.000 0.847 167 G HN 2.052 nan 8.290 nan 0.000 0.548 168 H N -1.612 117.506 119.070 0.081 0.000 2.865 168 H HA 0.664 5.210 4.556 -0.017 0.000 0.372 168 H C -1.100 174.345 175.328 0.196 0.000 1.173 168 H CA -0.453 55.663 56.048 0.113 0.000 1.147 168 H CB 1.957 31.780 29.762 0.102 0.000 1.805 168 H HN 0.737 nan 8.280 nan 0.000 0.553 169 Y N 1.841 122.245 120.300 0.173 0.000 2.326 169 Y HA 0.427 4.966 4.550 -0.018 0.000 0.331 169 Y C -0.967 175.069 175.900 0.226 0.000 0.962 169 Y CA -0.972 57.225 58.100 0.162 0.000 1.167 169 Y CB 0.678 39.197 38.460 0.099 0.000 1.148 169 Y HN 0.483 nan 8.280 nan 0.000 0.463 170 R N 4.188 124.689 120.500 0.001 0.000 2.486 170 R HA 0.613 4.942 4.340 -0.017 0.000 0.286 170 R C -1.266 174.953 176.300 -0.135 0.000 0.999 170 R CA -0.479 55.621 56.100 0.000 0.000 0.993 170 R CB 1.516 31.842 30.300 0.044 0.000 1.084 170 R HN 0.789 nan 8.270 nan 0.000 0.487 171 C N 2.183 121.457 119.300 -0.044 0.000 2.608 171 C HA 0.368 4.818 4.460 -0.017 0.000 0.325 171 C C -1.366 173.575 174.990 -0.081 0.000 1.147 171 C CA -0.695 58.194 59.018 -0.214 0.000 1.359 171 C CB 1.362 28.864 27.740 -0.397 0.000 1.912 171 C HN 0.693 nan 8.230 nan 0.000 0.466 172 D N 3.692 124.006 120.400 -0.145 0.000 2.232 172 D HA 0.415 5.045 4.640 -0.017 0.000 0.242 172 D C -0.707 175.531 176.300 -0.103 0.000 1.093 172 D CA 0.342 54.262 54.000 -0.134 0.000 0.845 172 D CB 0.904 41.628 40.800 -0.127 0.000 1.124 172 D HN 0.486 nan 8.370 nan 0.000 0.467 173 F N 1.710 121.367 119.950 -0.489 0.000 2.420 173 F HA 0.353 4.870 4.527 -0.018 0.000 0.342 173 F C 0.810 176.420 175.800 -0.317 0.000 1.113 173 F CA -0.705 57.043 58.000 -0.420 0.000 1.059 173 F CB 1.417 40.090 39.000 -0.544 0.000 1.128 173 F HN -0.160 nan 8.300 nan 0.000 0.475 174 K N 2.775 123.088 120.400 -0.145 0.000 2.507 174 K HA 0.512 4.821 4.320 -0.017 0.000 0.252 174 K C -1.185 175.317 176.600 -0.162 0.000 0.943 174 K CA -0.729 55.488 56.287 -0.117 0.000 0.808 174 K CB 2.308 34.748 32.500 -0.100 0.000 1.142 174 K HN 0.470 nan 8.250 nan 0.000 0.426 175 T N 1.074 115.515 114.554 -0.187 0.000 2.893 175 T HA 0.420 4.759 4.350 -0.017 0.000 0.291 175 T C -0.645 173.848 174.700 -0.345 0.000 1.028 175 T CA -0.659 61.239 62.100 -0.336 0.000 0.995 175 T CB 1.850 70.374 68.868 -0.574 0.000 1.051 175 T HN 0.352 nan 8.240 nan 0.000 0.470 176 T N 2.708 117.075 114.554 -0.312 0.000 2.812 176 T HA 0.526 4.865 4.350 -0.017 0.000 0.282 176 T C -1.211 173.387 174.700 -0.171 0.000 0.990 176 T CA -0.507 61.469 62.100 -0.207 0.000 0.960 176 T CB 0.327 69.148 68.868 -0.078 0.000 0.948 176 T HN 0.403 nan 8.240 nan 0.000 0.438 177 Y N 1.927 122.314 120.300 0.145 0.000 2.342 177 Y HA 0.530 5.069 4.550 -0.018 0.000 0.334 177 Y C 0.723 176.794 175.900 0.285 0.000 1.067 177 Y CA -0.956 57.352 58.100 0.346 0.000 1.128 177 Y CB 1.300 39.988 38.460 0.379 0.000 1.200 177 Y HN 0.329 nan 8.280 nan 0.000 0.464 178 K N 2.506 123.222 120.400 0.527 0.000 2.604 178 K HA 0.651 4.961 4.320 -0.017 0.000 0.247 178 K C -0.778 176.021 176.600 0.333 0.000 0.956 178 K CA -0.700 55.805 56.287 0.363 0.000 0.896 178 K CB 1.719 34.343 32.500 0.207 0.000 1.131 178 K HN 0.772 nan 8.250 nan 0.000 0.440 179 A N 2.491 125.447 122.820 0.226 0.000 2.462 179 A HA 0.067 4.376 4.320 -0.017 0.000 0.243 179 A C 0.539 178.104 177.584 -0.031 0.000 1.076 179 A CA 0.049 52.040 52.037 -0.077 0.000 0.773 179 A CB 0.228 18.919 19.000 -0.515 0.000 1.010 179 A HN 0.774 nan 8.150 nan 0.000 0.493 180 K N 0.561 120.922 120.400 -0.065 0.000 2.505 180 K HA 0.020 4.330 4.320 -0.017 0.000 0.192 180 K C 0.231 176.790 176.600 -0.068 0.000 1.025 180 K CA 0.834 57.089 56.287 -0.054 0.000 1.086 180 K CB -0.216 32.248 32.500 -0.060 0.000 0.840 180 K HN 0.780 nan 8.250 nan 0.000 0.514 181 K N -1.882 118.459 120.400 -0.099 0.000 2.533 181 K HA 0.300 4.609 4.320 -0.017 0.000 0.284 181 K C -0.752 175.790 176.600 -0.096 0.000 1.025 181 K CA -0.988 55.249 56.287 -0.083 0.000 0.900 181 K CB 1.268 33.718 32.500 -0.084 0.000 1.519 181 K HN -0.308 nan 8.250 nan 0.000 0.432 182 V N 1.940 121.813 119.914 -0.067 0.000 2.529 182 V HA 0.194 4.304 4.120 -0.017 0.000 0.292 182 V C 0.251 176.289 176.094 -0.094 0.000 1.028 182 V CA -0.089 62.175 62.300 -0.060 0.000 1.074 182 V CB 0.313 32.116 31.823 -0.033 0.000 0.958 182 V HN 0.581 nan 8.190 nan 0.000 0.481 183 V N 2.457 122.304 119.914 -0.112 0.000 3.141 183 V HA 0.592 4.701 4.120 -0.017 0.000 0.312 183 V C -0.412 175.642 176.094 -0.066 0.000 1.157 183 V CA -1.149 61.067 62.300 -0.141 0.000 1.041 183 V CB 1.836 33.472 31.823 -0.310 0.000 1.071 183 V HN 0.761 nan 8.190 nan 0.000 0.441 184 Q N 0.994 120.758 119.800 -0.060 0.000 2.313 184 Q HA 0.467 4.797 4.340 -0.017 0.000 0.266 184 Q C -1.004 175.008 176.000 0.020 0.000 0.989 184 Q CA -0.262 55.529 55.803 -0.019 0.000 0.890 184 Q CB 0.889 29.610 28.738 -0.027 0.000 1.200 184 Q HN 0.742 nan 8.270 nan 0.000 0.396 185 L N 6.850 128.098 121.223 0.042 0.000 2.326 185 L HA 0.488 4.818 4.340 -0.017 0.000 0.278 185 L C -1.869 175.017 176.870 0.027 0.000 1.092 185 L CA -2.040 52.835 54.840 0.058 0.000 0.810 185 L CB 0.858 42.941 42.059 0.040 0.000 1.153 185 L HN 0.639 nan 8.230 nan 0.000 0.439 186 P HA 0.205 nan 4.420 nan 0.000 0.279 186 P C -1.170 176.188 177.300 0.096 0.000 1.252 186 P CA -0.642 62.476 63.100 0.030 0.000 0.811 186 P CB 1.069 32.781 31.700 0.019 0.000 1.035 187 D N -0.115 120.358 120.400 0.122 0.000 2.371 187 D HA 0.049 4.678 4.640 -0.017 0.000 0.242 187 D C 0.000 176.493 176.300 0.320 0.000 1.218 187 D CA 0.105 54.218 54.000 0.189 0.000 0.945 187 D CB 0.005 40.898 40.800 0.156 0.000 1.137 187 D HN 0.342 nan 8.370 nan 0.000 0.464 188 Y N 2.111 122.522 120.300 0.186 0.000 2.810 188 Y HA -0.036 4.503 4.550 -0.017 0.000 0.332 188 Y C 0.731 176.778 175.900 0.246 0.000 1.243 188 Y CA 0.906 59.117 58.100 0.186 0.000 1.537 188 Y CB 0.016 38.545 38.460 0.116 0.000 1.265 188 Y HN 0.366 nan 8.280 nan 0.000 0.572 189 H N 1.080 120.030 119.070 -0.201 0.000 2.918 189 H HA 0.578 5.123 4.556 -0.018 0.000 0.303 189 H C -1.577 173.660 175.328 -0.151 0.000 1.380 189 H CA -1.158 54.861 56.048 -0.048 0.000 1.134 189 H CB 0.852 30.632 29.762 0.029 0.000 1.842 189 H HN 0.471 nan 8.280 nan 0.000 0.533 190 S N 0.021 115.723 115.700 0.004 0.000 2.568 190 S HA 0.594 5.053 4.470 -0.017 0.000 0.302 190 S C -0.643 173.940 174.600 -0.028 0.000 1.082 190 S CA -0.716 57.456 58.200 -0.045 0.000 1.009 190 S CB 2.027 65.259 63.200 0.053 0.000 1.069 190 S HN 0.443 nan 8.310 nan 0.000 0.500 191 V N 2.432 122.289 119.914 -0.094 0.000 2.483 191 V HA 0.384 4.494 4.120 -0.017 0.000 0.297 191 V C -1.068 174.840 176.094 -0.309 0.000 1.027 191 V CA -0.866 61.285 62.300 -0.248 0.000 0.855 191 V CB 1.953 33.572 31.823 -0.340 0.000 0.995 191 V HN 0.756 nan 8.190 nan 0.000 0.424 192 D N 3.162 123.405 120.400 -0.261 0.000 2.210 192 D HA 0.494 5.123 4.640 -0.017 0.000 0.249 192 D C -0.321 175.755 176.300 -0.373 0.000 1.078 192 D CA 0.018 53.900 54.000 -0.196 0.000 0.875 192 D CB 0.749 41.515 40.800 -0.057 0.000 1.175 192 D HN 0.558 nan 8.370 nan 0.000 0.440 193 H N 0.727 119.728 119.070 -0.115 0.000 2.768 193 H HA 0.303 4.848 4.556 -0.018 0.000 0.371 193 H C -0.715 174.599 175.328 -0.024 0.000 1.151 193 H CA -0.558 55.419 56.048 -0.118 0.000 1.165 193 H CB 2.431 32.067 29.762 -0.210 0.000 1.722 193 H HN 0.465 nan 8.280 nan 0.000 0.543 194 H N 2.452 121.555 119.070 0.054 0.000 2.744 194 H HA 0.391 4.936 4.556 -0.018 0.000 0.339 194 H C -1.355 174.029 175.328 0.093 0.000 1.004 194 H CA -0.576 55.512 56.048 0.066 0.000 1.257 194 H CB 1.851 31.669 29.762 0.094 0.000 1.552 194 H HN 0.530 nan 8.280 nan 0.000 0.522 195 I N 4.340 124.753 120.570 -0.261 0.000 2.509 195 I HA 0.325 4.484 4.170 -0.017 0.000 0.293 195 I C -1.240 174.748 176.117 -0.214 0.000 1.020 195 I CA -0.453 60.734 61.300 -0.189 0.000 1.088 195 I CB 1.839 39.790 38.000 -0.082 0.000 1.267 195 I HN 0.715 nan 8.210 nan 0.000 0.430 196 E N 7.219 127.356 120.200 -0.105 0.000 2.304 196 E HA 0.370 4.709 4.350 -0.017 0.000 0.277 196 E C -1.512 175.130 176.600 0.070 0.000 0.898 196 E CA -0.682 55.699 56.400 -0.031 0.000 0.764 196 E CB 1.944 31.575 29.700 -0.116 0.000 1.216 196 E HN 0.559 nan 8.360 nan 0.000 0.419 197 I N 6.274 126.912 120.570 0.113 0.000 2.421 197 I HA 0.019 4.179 4.170 -0.017 0.000 0.291 197 I C 1.154 177.305 176.117 0.056 0.000 1.089 197 I CA -0.308 61.060 61.300 0.113 0.000 1.354 197 I CB 0.465 38.564 38.000 0.165 0.000 1.413 197 I HN 0.653 nan 8.210 nan 0.000 0.513 198 I N 3.903 124.465 120.570 -0.012 0.000 2.406 198 I HA -0.054 4.105 4.170 -0.017 0.000 0.249 198 I C 1.138 177.202 176.117 -0.088 0.000 1.122 198 I CA 1.111 62.352 61.300 -0.100 0.000 1.431 198 I CB -0.879 36.960 38.000 -0.269 0.000 1.087 198 I HN 0.669 nan 8.210 nan 0.000 0.424 199 S N 0.106 115.759 115.700 -0.078 0.000 2.588 199 S HA 0.665 5.124 4.470 -0.017 0.000 0.269 199 S C -0.882 173.631 174.600 -0.145 0.000 1.157 199 S CA -0.723 57.382 58.200 -0.158 0.000 0.824 199 S CB 2.332 65.431 63.200 -0.169 0.000 1.126 199 S HN 0.479 nan 8.310 nan 0.000 0.464 200 H N -1.543 117.354 119.070 -0.288 0.000 3.024 200 H HA 0.678 5.226 4.556 -0.013 0.000 0.324 200 H C -1.664 173.420 175.328 -0.407 0.000 1.347 200 H CA -0.761 55.028 56.048 -0.432 0.000 1.182 200 H CB 0.149 29.433 29.762 -0.796 0.000 1.889 200 H HN 0.647 nan 8.280 nan 0.000 0.528 201 D N 0.482 120.740 120.400 -0.236 0.000 2.451 201 D HA 0.109 4.739 4.640 -0.017 0.000 0.259 201 D C 1.298 177.529 176.300 -0.116 0.000 1.201 201 D CA -0.502 53.386 54.000 -0.188 0.000 1.028 201 D CB 1.126 41.854 40.800 -0.120 0.000 1.095 201 D HN 0.871 nan 8.370 nan 0.000 0.539 202 K N -0.118 120.234 120.400 -0.081 0.000 2.059 202 K HA -0.281 4.029 4.320 -0.017 0.000 0.212 202 K C 0.494 177.111 176.600 0.028 0.000 1.050 202 K CA 2.153 58.426 56.287 -0.024 0.000 0.927 202 K CB -0.514 31.973 32.500 -0.021 0.000 0.714 202 K HN 0.494 nan 8.250 nan 0.000 0.447 203 D N -1.833 118.586 120.400 0.032 0.000 2.402 203 D HA -0.019 4.611 4.640 -0.017 0.000 0.216 203 D C -0.524 175.896 176.300 0.201 0.000 1.128 203 D CA -0.575 53.490 54.000 0.108 0.000 0.833 203 D CB -0.326 40.498 40.800 0.039 0.000 0.971 203 D HN 0.436 nan 8.370 nan 0.000 0.503 204 Y N -0.440 119.805 120.300 -0.091 0.000 4.490 204 Y HA -0.307 4.234 4.550 -0.014 0.000 0.233 204 Y C 1.750 177.579 175.900 -0.119 0.000 1.101 204 Y CA 0.521 58.500 58.100 -0.202 0.000 2.010 204 Y CB -2.582 35.680 38.460 -0.330 0.000 1.622 204 Y HN 0.046 nan 8.280 nan 0.000 0.675 205 S N -0.231 115.498 115.700 0.049 0.000 2.423 205 S HA -0.048 4.411 4.470 -0.017 0.000 0.231 205 S C 0.721 175.337 174.600 0.027 0.000 1.014 205 S CA 0.969 59.204 58.200 0.058 0.000 0.965 205 S CB -0.066 63.156 63.200 0.037 0.000 0.785 205 S HN 0.442 nan 8.310 nan 0.000 0.495 206 N N 0.737 119.415 118.700 -0.037 0.000 2.352 206 N HA 0.447 5.177 4.740 -0.017 0.000 0.291 206 N C -1.571 173.863 175.510 -0.127 0.000 1.040 206 N CA -0.132 52.881 53.050 -0.062 0.000 0.864 206 N CB 2.432 40.884 38.487 -0.058 0.000 1.440 206 N HN -0.114 nan 8.380 nan 0.000 0.483 207 V N 2.088 121.922 119.914 -0.133 0.000 2.760 207 V HA 0.356 4.466 4.120 -0.017 0.000 0.309 207 V C -0.222 175.821 176.094 -0.086 0.000 1.077 207 V CA -0.973 61.225 62.300 -0.171 0.000 0.910 207 V CB 2.484 34.080 31.823 -0.379 0.000 1.008 207 V HN 0.626 nan 8.190 nan 0.000 0.424 208 N N 3.607 122.275 118.700 -0.054 0.000 2.419 208 N HA 0.539 5.269 4.740 -0.017 0.000 0.277 208 N C -1.685 173.858 175.510 0.056 0.000 1.006 208 N CA -0.428 52.623 53.050 0.002 0.000 0.923 208 N CB 1.759 40.245 38.487 -0.001 0.000 1.140 208 N HN 0.500 nan 8.380 nan 0.000 0.488 209 L N 3.543 124.832 121.223 0.111 0.000 2.346 209 L HA 0.437 4.767 4.340 -0.017 0.000 0.276 209 L C -0.779 176.236 176.870 0.243 0.000 1.006 209 L CA -0.542 54.391 54.840 0.156 0.000 0.817 209 L CB 1.496 43.638 42.059 0.139 0.000 1.272 209 L HN 0.588 nan 8.230 nan 0.000 0.421 210 H N 3.459 122.533 119.070 0.007 0.000 2.589 210 H HA 0.428 4.974 4.556 -0.016 0.000 0.351 210 H C -1.277 174.045 175.328 -0.011 0.000 1.074 210 H CA -0.701 55.342 56.048 -0.009 0.000 1.203 210 H CB 2.466 32.227 29.762 -0.002 0.000 1.558 210 H HN 0.494 nan 8.280 nan 0.000 0.522 211 E N 2.263 122.489 120.200 0.044 0.000 2.293 211 E HA 0.171 4.511 4.350 -0.017 0.000 0.270 211 E C -1.657 175.030 176.600 0.144 0.000 0.879 211 E CA -0.764 55.676 56.400 0.067 0.000 0.756 211 E CB 2.438 32.166 29.700 0.046 0.000 1.208 211 E HN 0.577 nan 8.360 nan 0.000 0.428 212 H N 1.288 120.404 119.070 0.077 0.000 2.667 212 H HA 0.703 5.249 4.556 -0.017 0.000 0.353 212 H C -1.944 173.427 175.328 0.073 0.000 1.072 212 H CA -0.411 55.689 56.048 0.086 0.000 1.214 212 H CB 1.586 31.425 29.762 0.128 0.000 1.600 212 H HN 0.515 nan 8.280 nan 0.000 0.527 213 A N 4.483 127.271 122.820 -0.054 0.000 2.455 213 A HA 0.623 4.933 4.320 -0.017 0.000 0.300 213 A C -1.249 176.143 177.584 -0.320 0.000 1.040 213 A CA -0.755 51.124 52.037 -0.263 0.000 0.697 213 A CB 1.208 20.120 19.000 -0.148 0.000 1.265 213 A HN 0.801 nan 8.150 nan 0.000 0.407 214 E N 1.558 121.512 120.200 -0.411 0.000 2.275 214 E HA 0.711 5.051 4.350 -0.017 0.000 0.270 214 E C -0.390 175.899 176.600 -0.518 0.000 0.882 214 E CA -0.895 55.266 56.400 -0.399 0.000 0.758 214 E CB 2.047 31.543 29.700 -0.340 0.000 1.195 214 E HN 0.864 nan 8.360 nan 0.000 0.419 215 A N 3.064 125.491 122.820 -0.656 0.000 2.293 215 A HA 0.623 4.933 4.320 -0.017 0.000 0.302 215 A C -1.004 176.157 177.584 -0.705 0.000 1.119 215 A CA -0.292 51.347 52.037 -0.662 0.000 0.823 215 A CB 0.296 18.616 19.000 -1.132 0.000 1.097 215 A HN 0.761 nan 8.150 nan 0.000 0.491 216 H N -0.627 118.368 119.070 -0.124 0.000 3.046 216 H HA 0.491 5.036 4.556 -0.018 0.000 0.361 216 H C 0.106 175.455 175.328 0.035 0.000 1.235 216 H CA 0.036 56.058 56.048 -0.045 0.000 1.146 216 H CB 2.098 31.837 29.762 -0.038 0.000 1.859 216 H HN 0.613 nan 8.280 nan 0.000 0.548 217 S N -0.501 115.309 115.700 0.184 0.000 2.911 217 S HA 0.208 4.667 4.470 -0.017 0.000 0.261 217 S C -0.002 174.678 174.600 0.133 0.000 1.021 217 S CA -0.558 57.746 58.200 0.174 0.000 1.222 217 S CB 0.282 63.578 63.200 0.159 0.000 1.171 217 S HN 0.473 nan 8.310 nan 0.000 0.669 218 E N 0.000 120.271 120.200 0.118 0.000 2.725 218 E HA 0.000 4.340 4.350 -0.017 0.000 0.291 218 E CA 0.000 56.447 56.400 0.077 0.000 0.976 218 E CB 0.000 29.747 29.700 0.078 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440