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 1ybd_1_B DATA FIRST_RESID 6 DATA SEQUENCE QIKYKRVLLK LSGESLXGSD PFGINHDTIV QTVGEIAEVV KXGVQVGIVV DATA SEQUENCE GGGNIFRGVS AQAGSXDRAT ADYXGXXATV XNALALKDAF ETLGIKARVQ DATA SEQUENCE SALSXQQIAE TYARPKAIQY LEEGKVVIFA AGTGNPFFTT DTAAALRGAE DATA SEQUENCE XNCDVXLKAT NVDGVYTADP KKDPSATRYE TITFDEALLK NLKVXDATAF DATA SEQUENCE ALCRERKLNI VVFGIAKEGS LKRVITGEDE GTLVHC 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 175.977 176.000 -0.039 0.000 1.003 6 Q CA 0.000 55.783 55.803 -0.033 0.000 1.022 6 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 7 I N 1.788 122.332 120.570 -0.043 0.000 2.420 7 I HA 0.240 4.410 4.170 0.000 0.000 0.282 7 I C 0.626 176.688 176.117 -0.092 0.000 1.019 7 I CA -0.159 61.114 61.300 -0.044 0.000 1.130 7 I CB 1.617 39.611 38.000 -0.010 0.000 1.262 7 I HN -0.009 nan 8.210 nan 0.000 0.454 8 K N 4.426 124.719 120.400 -0.179 0.000 2.155 8 K HA 0.029 4.349 4.320 0.000 0.000 0.203 8 K C -0.414 175.924 176.600 -0.436 0.000 1.052 8 K CA 1.264 57.329 56.287 -0.370 0.000 0.948 8 K CB 0.280 32.424 32.500 -0.592 0.000 0.728 8 K HN 0.439 nan 8.250 nan 0.000 0.448 9 Y N 0.602 120.890 120.300 -0.019 0.000 2.345 9 Y HA 0.194 4.744 4.550 -0.000 0.000 0.331 9 Y C 0.614 176.512 175.900 -0.002 0.000 0.959 9 Y CA -1.060 57.033 58.100 -0.010 0.000 1.204 9 Y CB 1.768 40.218 38.460 -0.015 0.000 1.135 9 Y HN -0.162 nan 8.280 nan 0.000 0.477 10 K N 2.435 122.922 120.400 0.145 0.000 2.031 10 K HA 0.020 4.340 4.320 0.000 0.000 0.205 10 K C 0.215 176.868 176.600 0.088 0.000 1.049 10 K CA 1.166 57.505 56.287 0.088 0.000 0.939 10 K CB 0.293 32.830 32.500 0.060 0.000 0.717 10 K HN 0.621 nan 8.250 nan 0.000 0.438 11 R N 0.274 120.832 120.500 0.097 0.000 2.534 11 R HA 0.429 4.769 4.340 0.000 0.000 0.301 11 R C -1.568 174.770 176.300 0.064 0.000 0.961 11 R CA -0.730 55.415 56.100 0.075 0.000 0.871 11 R CB 1.675 32.015 30.300 0.068 0.000 1.170 11 R HN 0.040 nan 8.270 nan 0.000 0.446 12 V N 1.908 121.852 119.914 0.050 0.000 3.007 12 V HA 0.611 4.731 4.120 0.000 0.000 0.311 12 V C -1.318 174.807 176.094 0.051 0.000 1.120 12 V CA -1.111 61.198 62.300 0.015 0.000 0.980 12 V CB 1.996 33.813 31.823 -0.010 0.000 1.033 12 V HN 0.765 nan 8.190 nan 0.000 0.429 13 L N 3.903 125.154 121.223 0.046 0.000 2.295 13 L HA 0.618 4.958 4.340 0.000 0.000 0.281 13 L C -0.733 176.194 176.870 0.095 0.000 1.018 13 L CA -0.746 54.151 54.840 0.095 0.000 0.841 13 L CB 1.217 43.330 42.059 0.090 0.000 1.218 13 L HN 0.842 nan 8.230 nan 0.000 0.424 14 L N 5.786 127.079 121.223 0.117 0.000 2.313 14 L HA 0.351 4.691 4.340 0.000 0.000 0.282 14 L C -0.250 176.700 176.870 0.133 0.000 1.092 14 L CA 0.257 55.182 54.840 0.142 0.000 0.831 14 L CB 0.512 42.665 42.059 0.157 0.000 1.159 14 L HN 0.435 nan 8.230 nan 0.000 0.442 15 K N 6.903 127.377 120.400 0.124 0.000 2.281 15 K HA 0.382 4.702 4.320 0.000 0.000 0.272 15 K C -1.634 175.005 176.600 0.066 0.000 1.048 15 K CA -0.303 56.039 56.287 0.091 0.000 0.898 15 K CB 0.378 32.924 32.500 0.077 0.000 1.128 15 K HN 0.721 nan 8.250 nan 0.000 0.460 16 L N 3.548 124.808 121.223 0.062 0.000 2.313 16 L HA 0.286 4.626 4.340 0.000 0.000 0.283 16 L C 0.507 177.395 176.870 0.029 0.000 1.013 16 L CA -0.757 54.105 54.840 0.037 0.000 0.816 16 L CB 1.911 44.002 42.059 0.053 0.000 1.236 16 L HN 0.698 nan 8.230 nan 0.000 0.419 17 S N 1.232 116.938 115.700 0.010 0.000 2.614 17 S HA 0.250 4.720 4.470 0.000 0.000 0.265 17 S C 1.210 175.823 174.600 0.022 0.000 1.303 17 S CA -0.141 58.068 58.200 0.015 0.000 1.000 17 S CB 1.560 64.764 63.200 0.006 0.000 0.935 17 S HN 0.762 nan 8.310 nan 0.000 0.551 18 G N 0.489 109.309 108.800 0.032 0.000 2.408 18 G HA2 -0.124 3.836 3.960 0.000 0.000 0.217 18 G HA3 -0.124 3.836 3.960 0.000 0.000 0.217 18 G C 1.026 175.946 174.900 0.033 0.000 1.150 18 G CA 0.577 45.701 45.100 0.041 0.000 0.776 18 G HN 0.779 nan 8.290 nan 0.000 0.542 19 E N 1.045 121.265 120.200 0.033 0.000 2.209 19 E HA -0.115 4.235 4.350 0.000 0.000 0.196 19 E C 2.773 179.376 176.600 0.005 0.000 0.993 19 E CA 1.239 57.654 56.400 0.025 0.000 0.819 19 E CB -0.124 29.592 29.700 0.027 0.000 0.745 19 E HN 0.582 nan 8.360 nan 0.000 0.477 20 S N -0.238 115.460 115.700 -0.004 0.000 2.481 20 S HA -0.029 4.441 4.470 0.000 0.000 0.231 20 S C 0.934 175.523 174.600 -0.018 0.000 0.996 20 S CA 0.237 58.427 58.200 -0.018 0.000 0.942 20 S CB -0.203 62.981 63.200 -0.028 0.000 0.768 20 S HN 0.061 nan 8.310 nan 0.000 0.520 24 S N 0.210 115.899 115.700 -0.018 0.000 2.631 24 S HA 0.237 4.707 4.470 0.000 0.000 0.217 24 S C 0.033 174.626 174.600 -0.012 0.000 0.958 24 S CA 0.259 58.453 58.200 -0.010 0.000 0.920 24 S CB -0.060 63.136 63.200 -0.007 0.000 0.776 24 S HN 0.380 nan 8.310 nan 0.000 0.517 25 D N 3.154 123.534 120.400 -0.033 0.000 2.371 25 D HA 0.234 4.874 4.640 0.000 0.000 0.242 25 D C -1.403 174.892 176.300 -0.008 0.000 1.218 25 D CA -1.613 52.356 54.000 -0.052 0.000 0.945 25 D CB 0.339 41.054 40.800 -0.142 0.000 1.137 25 D HN 0.081 nan 8.370 nan 0.000 0.464 26 P HA 0.084 nan 4.420 nan 0.000 0.218 26 P C -0.240 177.228 177.300 0.281 0.000 1.152 26 P CA 0.740 63.949 63.100 0.181 0.000 0.826 26 P CB 0.225 32.105 31.700 0.301 0.000 0.790 27 F N -4.881 115.075 119.950 0.009 0.000 2.817 27 F HA 0.658 5.185 4.527 -0.000 0.000 0.317 27 F C 0.294 176.105 175.800 0.017 0.000 1.168 27 F CA -0.471 57.536 58.000 0.013 0.000 0.911 27 F CB 0.366 39.369 39.000 0.006 0.000 1.337 27 F HN 0.168 nan 8.300 nan 0.000 0.464 28 G N 0.852 109.626 108.800 -0.043 0.000 2.593 28 G HA2 -0.121 3.839 3.960 0.000 0.000 0.237 28 G HA3 -0.121 3.839 3.960 0.000 0.000 0.237 28 G C -1.434 173.402 174.900 -0.106 0.000 1.312 28 G CA -0.338 44.683 45.100 -0.133 0.000 0.896 28 G HN 1.035 nan 8.290 nan 0.000 0.574 29 I N 1.663 122.167 120.570 -0.109 0.000 2.378 29 I HA 0.292 4.462 4.170 0.000 0.000 0.291 29 I C 0.113 176.178 176.117 -0.087 0.000 0.992 29 I CA -0.715 60.542 61.300 -0.072 0.000 1.154 29 I CB 1.797 39.773 38.000 -0.039 0.000 1.315 29 I HN 0.572 nan 8.210 nan 0.000 0.448 30 N N 5.655 124.312 118.700 -0.073 0.000 2.414 30 N HA 0.034 4.774 4.740 0.000 0.000 0.256 30 N C 1.136 176.633 175.510 -0.021 0.000 1.029 30 N CA -0.074 52.946 53.050 -0.049 0.000 0.948 30 N CB 0.816 39.274 38.487 -0.048 0.000 1.102 30 N HN 0.683 nan 8.380 nan 0.000 0.496 31 H N 4.362 123.395 119.070 -0.063 0.000 2.321 31 H HA -0.177 4.379 4.556 0.000 0.000 0.295 31 H C 0.126 175.424 175.328 -0.049 0.000 1.102 31 H CA 1.997 58.014 56.048 -0.052 0.000 1.266 31 H CB 0.438 30.172 29.762 -0.046 0.000 1.363 31 H HN 0.659 nan 8.280 nan 0.000 0.492 32 D N -0.501 119.972 120.400 0.122 0.000 2.117 32 D HA -0.096 4.544 4.640 0.000 0.000 0.198 32 D C 2.144 178.418 176.300 -0.044 0.000 0.982 32 D CA 1.701 55.740 54.000 0.065 0.000 0.828 32 D CB -0.473 40.369 40.800 0.071 0.000 0.967 32 D HN 0.432 nan 8.370 nan 0.000 0.464 33 T N 1.524 116.050 114.554 -0.046 0.000 2.708 33 T HA -0.120 4.230 4.350 0.000 0.000 0.266 33 T C 2.160 176.805 174.700 -0.091 0.000 1.037 33 T CA 0.500 62.566 62.100 -0.057 0.000 1.146 33 T CB -0.243 68.598 68.868 -0.044 0.000 0.865 33 T HN 0.176 nan 8.240 nan 0.000 0.435 34 I N 1.024 121.517 120.570 -0.128 0.000 2.394 34 I HA -0.143 4.027 4.170 0.000 0.000 0.251 34 I C 2.156 178.149 176.117 -0.205 0.000 1.136 34 I CA 0.995 62.203 61.300 -0.154 0.000 1.425 34 I CB -0.034 37.869 38.000 -0.161 0.000 1.079 34 I HN 0.050 nan 8.210 nan 0.000 0.425 35 V N 0.817 120.585 119.914 -0.244 0.000 2.358 35 V HA -0.282 3.838 4.120 0.000 0.000 0.246 35 V C 2.415 178.416 176.094 -0.156 0.000 1.047 35 V CA 2.072 64.232 62.300 -0.233 0.000 1.035 35 V CB -0.772 30.908 31.823 -0.237 0.000 0.658 35 V HN 0.496 nan 8.190 nan 0.000 0.452 36 Q N 0.570 120.305 119.800 -0.108 0.000 2.084 36 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 36 Q C 2.135 178.095 176.000 -0.068 0.000 0.978 36 Q CA 2.698 58.461 55.803 -0.066 0.000 0.844 36 Q CB -0.747 27.968 28.738 -0.038 0.000 0.898 36 Q HN 0.649 nan 8.270 nan 0.000 0.426 37 T N -0.246 114.260 114.554 -0.080 0.000 2.701 37 T HA -0.083 4.267 4.350 0.000 0.000 0.263 37 T C 1.847 176.479 174.700 -0.114 0.000 1.040 37 T CA 1.478 63.541 62.100 -0.062 0.000 1.147 37 T CB -0.518 68.319 68.868 -0.051 0.000 0.865 37 T HN 0.114 nan 8.240 nan 0.000 0.426 38 V N 1.682 121.448 119.914 -0.247 0.000 2.343 38 V HA -0.112 4.008 4.120 0.000 0.000 0.247 38 V C 2.910 178.786 176.094 -0.364 0.000 1.051 38 V CA 1.937 63.924 62.300 -0.522 0.000 1.036 38 V CB -1.490 29.862 31.823 -0.785 0.000 0.654 38 V HN 0.623 nan 8.190 nan 0.000 0.451 39 G N -0.491 108.177 108.800 -0.219 0.000 2.440 39 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 39 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 39 G C 1.482 176.354 174.900 -0.046 0.000 1.154 39 G CA 0.952 45.981 45.100 -0.117 0.000 0.767 39 G HN 0.572 nan 8.290 nan 0.000 0.552 40 E N 0.014 120.199 120.200 -0.025 0.000 2.072 40 E HA -0.046 4.304 4.350 0.000 0.000 0.191 40 E C 2.596 179.233 176.600 0.062 0.000 0.985 40 E CA 0.614 57.029 56.400 0.026 0.000 0.801 40 E CB -0.134 29.592 29.700 0.044 0.000 0.750 40 E HN 0.500 nan 8.360 nan 0.000 0.452 41 I N 1.342 121.963 120.570 0.085 0.000 2.226 41 I HA -0.242 3.928 4.170 0.000 0.000 0.245 41 I C 2.619 178.858 176.117 0.203 0.000 1.100 41 I CA 0.852 62.256 61.300 0.173 0.000 1.374 41 I CB -0.390 37.790 38.000 0.300 0.000 1.057 41 I HN 0.040 nan 8.210 nan 0.000 0.413 42 A N 0.261 123.196 122.820 0.191 0.000 1.986 42 A HA -0.282 4.038 4.320 0.000 0.000 0.220 42 A C 2.300 179.951 177.584 0.113 0.000 1.171 42 A CA 1.966 54.122 52.037 0.198 0.000 0.640 42 A CB -0.641 18.412 19.000 0.089 0.000 0.811 42 A HN 0.499 nan 8.150 nan 0.000 0.451 43 E N -0.284 119.961 120.200 0.076 0.000 2.051 43 E HA -0.149 4.201 4.350 0.000 0.000 0.192 43 E C 2.031 178.664 176.600 0.056 0.000 0.991 43 E CA 1.775 58.207 56.400 0.054 0.000 0.799 43 E CB -0.166 29.558 29.700 0.040 0.000 0.748 43 E HN 0.606 nan 8.360 nan 0.000 0.449 44 V N -1.749 118.205 119.914 0.066 0.000 2.809 44 V HA -0.102 4.018 4.120 0.000 0.000 0.256 44 V C 2.145 178.274 176.094 0.058 0.000 1.080 44 V CA 0.916 63.250 62.300 0.057 0.000 1.102 44 V CB -0.208 31.650 31.823 0.059 0.000 0.705 44 V HN 0.047 nan 8.190 nan 0.000 0.475 45 V N 0.211 120.169 119.914 0.073 0.000 2.358 45 V HA -0.118 4.002 4.120 0.000 0.000 0.246 45 V C 1.879 177.999 176.094 0.044 0.000 1.047 45 V CA 1.628 63.962 62.300 0.056 0.000 1.035 45 V CB -0.714 31.150 31.823 0.068 0.000 0.658 45 V HN 0.553 nan 8.190 nan 0.000 0.452 49 V N 2.230 122.165 119.914 0.036 0.000 2.455 49 V HA 0.276 4.396 4.120 0.000 0.000 0.273 49 V C 0.246 176.363 176.094 0.038 0.000 1.045 49 V CA -0.094 62.233 62.300 0.046 0.000 0.976 49 V CB 1.195 33.051 31.823 0.056 0.000 0.993 49 V HN 0.368 nan 8.190 nan 0.000 0.475 50 Q N 3.706 123.530 119.800 0.040 0.000 2.307 50 Q HA 0.445 4.785 4.340 0.000 0.000 0.259 50 Q C -0.848 175.172 176.000 0.033 0.000 0.998 50 Q CA -0.262 55.559 55.803 0.031 0.000 0.923 50 Q CB 1.682 30.444 28.738 0.040 0.000 1.196 50 Q HN 0.567 nan 8.270 nan 0.000 0.416 51 V N 2.264 122.181 119.914 0.006 0.000 2.409 51 V HA 0.588 4.708 4.120 0.000 0.000 0.291 51 V C 0.255 176.335 176.094 -0.024 0.000 1.020 51 V CA -0.652 61.652 62.300 0.006 0.000 0.848 51 V CB 1.765 33.592 31.823 0.006 0.000 0.990 51 V HN 0.860 nan 8.190 nan 0.000 0.430 52 G N 5.043 113.870 108.800 0.045 0.000 2.415 52 G HA2 0.774 4.734 3.960 0.000 0.000 0.327 52 G HA3 0.774 4.734 3.960 0.000 0.000 0.327 52 G C -0.991 173.970 174.900 0.103 0.000 1.182 52 G CA -0.488 44.650 45.100 0.064 0.000 0.924 52 G HN 0.590 nan 8.290 nan 0.000 0.470 53 I N 1.286 121.876 120.570 0.033 0.000 2.509 53 I HA 0.377 4.547 4.170 0.000 0.000 0.293 53 I C -0.629 175.604 176.117 0.193 0.000 1.020 53 I CA -1.090 60.272 61.300 0.104 0.000 1.088 53 I CB 2.594 40.628 38.000 0.056 0.000 1.267 53 I HN 0.068 nan 8.210 nan 0.000 0.430 54 V N 6.561 126.589 119.914 0.190 0.000 2.409 54 V HA 0.411 4.531 4.120 0.000 0.000 0.291 54 V C -0.453 175.707 176.094 0.109 0.000 1.020 54 V CA -0.659 61.747 62.300 0.177 0.000 0.848 54 V CB 2.200 34.102 31.823 0.131 0.000 0.990 54 V HN 0.464 nan 8.190 nan 0.000 0.430 55 V N 5.042 125.011 119.914 0.092 0.000 2.628 55 V HA 0.919 5.039 4.120 0.000 0.000 0.306 55 V C 0.617 176.742 176.094 0.051 0.000 1.045 55 V CA 0.227 62.568 62.300 0.068 0.000 0.905 55 V CB 1.931 33.794 31.823 0.067 0.000 0.997 55 V HN 0.901 nan 8.190 nan 0.000 0.436 56 G N 3.349 112.173 108.800 0.040 0.000 2.525 56 G HA2 0.525 4.485 3.960 0.000 0.000 0.287 56 G HA3 0.525 4.485 3.960 0.000 0.000 0.287 56 G C 0.602 175.522 174.900 0.034 0.000 1.350 56 G CA -0.102 45.014 45.100 0.027 0.000 1.039 56 G HN 1.424 nan 8.290 nan 0.000 0.513 57 G N -1.725 107.092 108.800 0.028 0.000 3.651 57 G HA2 0.369 4.329 3.960 0.000 0.000 0.267 57 G HA3 0.369 4.329 3.960 0.000 0.000 0.267 57 G C 1.248 176.219 174.900 0.119 0.000 1.009 57 G CA 1.119 46.257 45.100 0.063 0.000 0.866 57 G HN 0.968 nan 8.290 nan 0.000 0.488 58 G N 2.586 111.446 108.800 0.100 0.000 2.505 58 G HA2 -0.336 3.624 3.960 0.000 0.000 0.220 58 G HA3 -0.336 3.624 3.960 0.000 0.000 0.220 58 G C 1.733 176.735 174.900 0.169 0.000 1.145 58 G CA 1.508 46.699 45.100 0.153 0.000 0.761 58 G HN 0.542 nan 8.290 nan 0.000 0.571 59 N N 1.044 119.819 118.700 0.125 0.000 2.205 59 N HA -0.105 4.635 4.740 0.000 0.000 0.186 59 N C 2.052 177.665 175.510 0.171 0.000 1.015 59 N CA 1.574 54.698 53.050 0.123 0.000 0.862 59 N CB -0.392 38.139 38.487 0.073 0.000 0.986 59 N HN 0.471 nan 8.380 nan 0.000 0.429 60 I N -1.138 119.539 120.570 0.179 0.000 3.081 60 I HA 0.018 4.188 4.170 0.000 0.000 0.274 60 I C 1.508 177.747 176.117 0.204 0.000 1.178 60 I CA 0.049 61.467 61.300 0.196 0.000 1.460 60 I CB -0.155 37.944 38.000 0.166 0.000 1.137 60 I HN -0.132 nan 8.210 nan 0.000 0.443 61 F N 2.522 122.511 119.950 0.066 0.000 2.583 61 F HA -0.065 4.462 4.527 0.000 0.000 0.297 61 F C 2.373 178.195 175.800 0.038 0.000 1.131 61 F CA 1.055 59.083 58.000 0.046 0.000 1.467 61 F CB -0.336 38.687 39.000 0.038 0.000 1.097 61 F HN -0.086 nan 8.300 nan 0.000 0.586 62 R N -0.502 120.015 120.500 0.028 0.000 2.081 62 R HA -0.097 4.243 4.340 0.000 0.000 0.235 62 R C 2.341 178.537 176.300 -0.173 0.000 1.131 62 R CA 1.204 57.273 56.100 -0.051 0.000 0.960 62 R CB -1.184 29.153 30.300 0.062 0.000 0.856 62 R HN 0.361 nan 8.270 nan 0.000 0.436 63 G N -0.222 108.477 108.800 -0.167 0.000 2.882 63 G HA2 0.022 3.982 3.960 0.000 0.000 0.206 63 G HA3 0.022 3.982 3.960 0.000 0.000 0.206 63 G C 0.987 175.742 174.900 -0.241 0.000 1.155 63 G CA 0.151 45.114 45.100 -0.228 0.000 0.800 63 G HN 0.146 nan 8.290 nan 0.000 0.524 64 V N -1.027 118.666 119.914 -0.369 0.000 3.408 64 V HA 0.002 4.122 4.120 0.000 0.000 0.263 64 V C 2.527 178.264 176.094 -0.596 0.000 1.503 64 V CA 0.910 62.939 62.300 -0.452 0.000 1.046 64 V CB 0.406 31.943 31.823 -0.476 0.000 0.851 64 V HN 0.281 nan 8.190 nan 0.000 0.435 65 S N 1.691 116.955 115.700 -0.727 0.000 2.393 65 S HA -0.360 4.110 4.470 0.000 0.000 0.235 65 S C 2.261 176.737 174.600 -0.207 0.000 1.061 65 S CA 2.298 60.213 58.200 -0.475 0.000 1.129 65 S CB -0.539 62.529 63.200 -0.219 0.000 1.011 65 S HN 0.723 nan 8.310 nan 0.000 0.436 66 A N 1.122 123.844 122.820 -0.162 0.000 1.873 66 A HA -0.213 4.107 4.320 0.000 0.000 0.218 66 A C 2.171 179.709 177.584 -0.076 0.000 1.193 66 A CA 1.756 53.738 52.037 -0.093 0.000 0.629 66 A CB -0.747 18.201 19.000 -0.088 0.000 0.826 66 A HN 0.403 nan 8.150 nan 0.000 0.447 67 Q N -0.744 118.996 119.800 -0.100 0.000 2.124 67 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 67 Q C 2.360 178.342 176.000 -0.031 0.000 0.977 67 Q CA 1.527 57.292 55.803 -0.062 0.000 0.850 67 Q CB -0.610 28.086 28.738 -0.070 0.000 0.901 67 Q HN 0.635 nan 8.270 nan 0.000 0.429 68 A N 0.060 122.851 122.820 -0.048 0.000 1.978 68 A HA -0.119 4.201 4.320 0.000 0.000 0.220 68 A C 2.227 179.851 177.584 0.067 0.000 1.170 68 A CA 1.673 53.743 52.037 0.054 0.000 0.636 68 A CB -0.953 18.132 19.000 0.142 0.000 0.810 68 A HN 0.475 nan 8.150 nan 0.000 0.448 69 G N -0.821 107.998 108.800 0.031 0.000 2.498 69 G HA2 0.104 4.064 3.960 0.000 0.000 0.219 69 G HA3 0.104 4.064 3.960 0.000 0.000 0.219 69 G C 0.849 175.767 174.900 0.030 0.000 1.119 69 G CA 1.087 46.208 45.100 0.034 0.000 0.766 69 G HN 0.521 nan 8.290 nan 0.000 0.552 73 R N 3.301 123.886 120.500 0.141 0.000 2.112 73 R HA -0.141 4.199 4.340 0.000 0.000 0.242 73 R C 1.938 178.294 176.300 0.093 0.000 1.137 73 R CA 2.932 59.132 56.100 0.166 0.000 0.944 73 R CB -0.864 29.592 30.300 0.259 0.000 0.857 73 R HN 0.486 nan 8.270 nan 0.000 0.435 74 A N -1.074 121.797 122.820 0.085 0.000 1.917 74 A HA -0.190 4.130 4.320 0.000 0.000 0.219 74 A C 2.273 179.763 177.584 -0.156 0.000 1.182 74 A CA 2.302 54.184 52.037 -0.258 0.000 0.633 74 A CB -1.117 17.792 19.000 -0.151 0.000 0.819 74 A HN 0.528 nan 8.150 nan 0.000 0.448 75 T N 0.147 114.746 114.554 0.075 0.000 2.777 75 T HA 0.032 4.382 4.350 0.000 0.000 0.266 75 T C 2.200 176.990 174.700 0.150 0.000 1.040 75 T CA 1.434 63.647 62.100 0.187 0.000 1.141 75 T CB -0.421 68.543 68.868 0.159 0.000 0.868 75 T HN 0.612 nan 8.240 nan 0.000 0.444 76 A N 1.849 124.740 122.820 0.119 0.000 1.933 76 A HA -0.144 4.176 4.320 0.000 0.000 0.218 76 A C 2.075 179.674 177.584 0.025 0.000 1.175 76 A CA 1.663 53.818 52.037 0.196 0.000 0.628 76 A CB -0.571 18.580 19.000 0.251 0.000 0.814 76 A HN 0.319 nan 8.150 nan 0.000 0.444 77 D N -1.493 118.822 120.400 -0.142 0.000 2.144 77 D HA -0.011 4.629 4.640 0.000 0.000 0.200 77 D C 0.514 176.668 176.300 -0.243 0.000 0.978 77 D CA 0.638 54.456 54.000 -0.304 0.000 0.833 77 D CB -0.293 40.248 40.800 -0.433 0.000 0.961 77 D HN 0.453 nan 8.370 nan 0.000 0.470 84 T N -0.813 113.776 114.554 0.059 0.000 2.788 84 T HA 0.073 4.423 4.350 0.000 0.000 0.268 84 T C 1.257 175.990 174.700 0.056 0.000 1.044 84 T CA 1.522 63.653 62.100 0.052 0.000 1.139 84 T CB -0.876 68.017 68.868 0.042 0.000 0.867 84 T HN 0.448 nan 8.240 nan 0.000 0.454 88 A N 1.740 124.587 122.820 0.045 0.000 1.898 88 A HA 0.082 4.402 4.320 0.000 0.000 0.216 88 A C 2.191 179.797 177.584 0.036 0.000 1.181 88 A CA 1.011 53.072 52.037 0.041 0.000 0.620 88 A CB -0.607 18.413 19.000 0.034 0.000 0.819 88 A HN 0.187 nan 8.150 nan 0.000 0.442 89 L N -0.813 120.429 121.223 0.032 0.000 2.017 89 L HA -0.204 4.136 4.340 0.000 0.000 0.208 89 L C 3.118 180.006 176.870 0.029 0.000 1.073 89 L CA 1.164 56.020 54.840 0.026 0.000 0.745 89 L CB -0.549 41.525 42.059 0.025 0.000 0.894 89 L HN 0.442 nan 8.230 nan 0.000 0.432 90 A N -0.426 122.411 122.820 0.027 0.000 1.933 90 A HA -0.193 4.127 4.320 0.000 0.000 0.218 90 A C 2.170 179.763 177.584 0.017 0.000 1.175 90 A CA 1.365 53.411 52.037 0.014 0.000 0.628 90 A CB -0.570 18.432 19.000 0.004 0.000 0.814 90 A HN 0.270 nan 8.150 nan 0.000 0.444 91 L N 0.097 121.348 121.223 0.046 0.000 2.046 91 L HA -0.134 4.206 4.340 0.000 0.000 0.208 91 L C 2.424 179.428 176.870 0.222 0.000 1.077 91 L CA 2.445 57.346 54.840 0.101 0.000 0.747 91 L CB -0.562 41.578 42.059 0.135 0.000 0.896 91 L HN 0.546 nan 8.230 nan 0.000 0.432 92 K N -0.716 119.776 120.400 0.153 0.000 2.057 92 K HA -0.235 4.085 4.320 0.000 0.000 0.206 92 K C 1.847 178.523 176.600 0.126 0.000 1.050 92 K CA 1.894 58.266 56.287 0.140 0.000 0.935 92 K CB -0.215 32.300 32.500 0.024 0.000 0.715 92 K HN 0.338 nan 8.250 nan 0.000 0.439 93 D N -0.081 120.359 120.400 0.067 0.000 2.144 93 D HA -0.107 4.533 4.640 0.000 0.000 0.199 93 D C 1.727 178.043 176.300 0.026 0.000 0.984 93 D CA 1.327 55.350 54.000 0.038 0.000 0.834 93 D CB 0.036 40.847 40.800 0.019 0.000 0.955 93 D HN 0.368 nan 8.370 nan 0.000 0.465 94 A N -0.541 122.277 122.820 -0.004 0.000 1.902 94 A HA -0.101 4.219 4.320 0.000 0.000 0.217 94 A C 2.025 179.547 177.584 -0.104 0.000 1.181 94 A CA 0.981 52.957 52.037 -0.102 0.000 0.623 94 A CB -1.116 17.758 19.000 -0.210 0.000 0.818 94 A HN 0.350 nan 8.150 nan 0.000 0.443 95 F N 0.428 120.354 119.950 -0.039 0.000 2.171 95 F HA -0.138 4.389 4.527 0.000 0.000 0.300 95 F C 2.560 178.341 175.800 -0.032 0.000 1.090 95 F CA 1.476 59.455 58.000 -0.035 0.000 1.293 95 F CB -0.040 38.935 39.000 -0.042 0.000 1.013 95 F HN 0.205 nan 8.300 nan 0.000 0.486 96 E N -0.211 120.081 120.200 0.153 0.000 2.085 96 E HA -0.170 4.180 4.350 0.000 0.000 0.194 96 E C 2.198 178.826 176.600 0.046 0.000 0.994 96 E CA 1.808 58.253 56.400 0.075 0.000 0.801 96 E CB -0.931 28.794 29.700 0.043 0.000 0.743 96 E HN 0.331 nan 8.360 nan 0.000 0.453 97 T N 1.633 116.203 114.554 0.027 0.000 2.849 97 T HA -0.086 4.264 4.350 0.000 0.000 0.270 97 T C 1.781 176.485 174.700 0.007 0.000 1.066 97 T CA 0.748 62.853 62.100 0.008 0.000 1.130 97 T CB -0.056 68.806 68.868 -0.011 0.000 0.864 97 T HN 0.117 nan 8.240 nan 0.000 0.481 98 L N 0.092 121.323 121.223 0.012 0.000 2.628 98 L HA 0.336 4.676 4.340 0.000 0.000 0.229 98 L C 1.910 178.805 176.870 0.041 0.000 1.137 98 L CA 0.199 55.048 54.840 0.015 0.000 0.909 98 L CB -0.280 41.777 42.059 -0.003 0.000 1.137 98 L HN 0.445 nan 8.230 nan 0.000 0.470 99 G N 0.831 109.659 108.800 0.046 0.000 2.176 99 G HA2 -0.282 3.678 3.960 0.000 0.000 0.253 99 G HA3 -0.282 3.678 3.960 0.000 0.000 0.253 99 G C 0.014 174.947 174.900 0.056 0.000 0.979 99 G CA -0.238 44.887 45.100 0.043 0.000 0.641 99 G HN 0.200 nan 8.290 nan 0.000 0.530 100 I N 1.743 122.373 120.570 0.099 0.000 2.325 100 I HA 0.344 4.514 4.170 0.000 0.000 0.291 100 I C 0.745 176.890 176.117 0.048 0.000 1.019 100 I CA -0.471 60.888 61.300 0.098 0.000 1.302 100 I CB 1.314 39.447 38.000 0.221 0.000 1.401 100 I HN 0.026 nan 8.210 nan 0.000 0.485 101 K N 5.114 125.501 120.400 -0.021 0.000 2.298 101 K HA 0.719 5.039 4.320 0.000 0.000 0.280 101 K C -0.465 176.038 176.600 -0.162 0.000 1.032 101 K CA -0.395 55.850 56.287 -0.069 0.000 0.958 101 K CB 0.973 33.432 32.500 -0.068 0.000 0.978 101 K HN 0.705 nan 8.250 nan 0.000 0.472 102 A N 3.297 126.006 122.820 -0.186 0.000 2.449 102 A HA 0.604 4.924 4.320 0.000 0.000 0.302 102 A C -1.088 176.318 177.584 -0.297 0.000 1.048 102 A CA -0.969 50.897 52.037 -0.286 0.000 0.708 102 A CB 1.364 20.189 19.000 -0.291 0.000 1.274 102 A HN 0.533 nan 8.150 nan 0.000 0.410 103 R N 1.204 121.463 120.500 -0.402 0.000 2.561 103 R HA 0.534 4.874 4.340 0.000 0.000 0.297 103 R C -1.290 174.826 176.300 -0.306 0.000 0.969 103 R CA -0.659 55.177 56.100 -0.439 0.000 0.879 103 R CB 1.747 31.489 30.300 -0.930 0.000 1.178 103 R HN 0.464 nan 8.270 nan 0.000 0.445 104 V N 4.181 123.985 119.914 -0.184 0.000 2.407 104 V HA 0.274 4.394 4.120 0.000 0.000 0.278 104 V C 0.202 176.277 176.094 -0.032 0.000 1.037 104 V CA -0.433 61.801 62.300 -0.110 0.000 0.900 104 V CB 1.464 33.257 31.823 -0.051 0.000 0.983 104 V HN 0.505 nan 8.190 nan 0.000 0.459 105 Q N 2.665 122.474 119.800 0.015 0.000 2.333 105 Q HA 0.507 4.847 4.340 0.000 0.000 0.267 105 Q C -0.573 175.565 176.000 0.230 0.000 1.012 105 Q CA -0.291 55.618 55.803 0.176 0.000 0.824 105 Q CB 2.439 31.385 28.738 0.346 0.000 1.290 105 Q HN 0.699 nan 8.270 nan 0.000 0.449 106 S N 0.603 116.420 115.700 0.195 0.000 2.549 106 S HA 0.557 5.027 4.470 0.000 0.000 0.297 106 S C 0.586 175.291 174.600 0.175 0.000 1.115 106 S CA 0.034 58.331 58.200 0.161 0.000 1.059 106 S CB 1.507 64.770 63.200 0.105 0.000 1.046 106 S HN 0.714 nan 8.310 nan 0.000 0.506 107 A N 4.140 127.028 122.820 0.113 0.000 1.929 107 A HA 0.302 4.622 4.320 0.000 0.000 0.216 107 A C 0.664 178.295 177.584 0.077 0.000 1.176 107 A CA 0.686 52.763 52.037 0.067 0.000 0.628 107 A CB -0.483 18.505 19.000 -0.019 0.000 0.816 107 A HN 0.732 nan 8.150 nan 0.000 0.444 108 L N 0.325 121.593 121.223 0.076 0.000 2.312 108 L HA 0.321 4.661 4.340 0.000 0.000 0.281 108 L C 0.911 177.819 176.870 0.065 0.000 1.070 108 L CA -0.552 54.328 54.840 0.068 0.000 0.805 108 L CB 1.532 43.632 42.059 0.069 0.000 1.174 108 L HN 0.275 nan 8.230 nan 0.000 0.434 112 Q N -0.057 119.752 119.800 0.016 0.000 2.164 112 Q HA 0.337 4.677 4.340 0.000 0.000 0.226 112 Q C 1.518 177.526 176.000 0.014 0.000 0.813 112 Q CA 0.020 55.832 55.803 0.014 0.000 0.978 112 Q CB 1.547 30.292 28.738 0.011 0.000 1.149 112 Q HN 0.386 nan 8.270 nan 0.000 0.489 113 I N 0.689 121.269 120.570 0.017 0.000 2.480 113 I HA 0.086 4.256 4.170 0.000 0.000 0.251 113 I C 0.950 177.077 176.117 0.016 0.000 1.124 113 I CA 0.532 61.842 61.300 0.017 0.000 1.444 113 I CB 0.394 38.407 38.000 0.022 0.000 1.098 113 I HN 0.057 nan 8.210 nan 0.000 0.428 114 A N 0.323 123.157 122.820 0.023 0.000 2.609 114 A HA 0.481 4.801 4.320 0.000 0.000 0.291 114 A C -0.866 176.742 177.584 0.039 0.000 1.096 114 A CA -0.536 51.516 52.037 0.026 0.000 0.684 114 A CB 1.442 20.463 19.000 0.036 0.000 1.282 114 A HN 0.122 nan 8.150 nan 0.000 0.412 115 E N 0.171 120.401 120.200 0.049 0.000 2.283 115 E HA 0.524 4.874 4.350 0.000 0.000 0.267 115 E C -0.475 176.182 176.600 0.094 0.000 1.045 115 E CA -0.308 56.133 56.400 0.068 0.000 0.884 115 E CB 0.980 30.730 29.700 0.084 0.000 1.106 115 E HN 0.576 nan 8.360 nan 0.000 0.408 116 T N 2.349 116.956 114.554 0.088 0.000 2.913 116 T HA 0.006 4.356 4.350 0.000 0.000 0.297 116 T C -0.620 174.171 174.700 0.151 0.000 1.029 116 T CA -0.089 62.078 62.100 0.113 0.000 1.104 116 T CB 0.109 69.023 68.868 0.077 0.000 0.964 116 T HN 0.374 nan 8.240 nan 0.000 0.532 117 Y N 1.997 122.354 120.300 0.094 0.000 2.610 117 Y HA 0.343 4.893 4.550 -0.000 0.000 0.332 117 Y C -0.141 175.805 175.900 0.077 0.000 1.201 117 Y CA -0.777 57.396 58.100 0.122 0.000 1.465 117 Y CB 0.015 38.532 38.460 0.095 0.000 1.283 117 Y HN 0.633 nan 8.280 nan 0.000 0.563 118 A N 7.838 130.178 122.820 -0.800 0.000 2.611 118 A HA 0.323 4.643 4.320 0.000 0.000 0.282 118 A C 0.860 178.019 177.584 -0.710 0.000 1.114 118 A CA -0.794 50.839 52.037 -0.673 0.000 0.800 118 A CB 0.702 19.539 19.000 -0.272 0.000 1.325 118 A HN 0.880 nan 8.150 nan 0.000 0.411 119 R N 2.018 122.015 120.500 -0.838 0.000 2.159 119 R HA -0.197 4.143 4.340 0.000 0.000 0.249 119 R C -1.141 175.057 176.300 -0.171 0.000 1.136 119 R CA 2.932 58.832 56.100 -0.333 0.000 0.951 119 R CB -1.276 28.955 30.300 -0.116 0.000 0.876 119 R HN 0.554 nan 8.270 nan 0.000 0.440 120 P HA -0.141 nan 4.420 nan 0.000 0.215 120 P C 1.087 178.280 177.300 -0.178 0.000 1.157 120 P CA 1.542 64.560 63.100 -0.137 0.000 0.868 120 P CB -0.132 31.492 31.700 -0.126 0.000 0.788 121 K N -0.664 119.595 120.400 -0.234 0.000 2.097 121 K HA -0.001 4.319 4.320 0.000 0.000 0.205 121 K C 2.116 178.445 176.600 -0.451 0.000 1.050 121 K CA 1.392 57.451 56.287 -0.379 0.000 0.938 121 K CB -0.747 31.550 32.500 -0.338 0.000 0.718 121 K HN 0.051 nan 8.250 nan 0.000 0.442 122 A N 1.879 124.609 122.820 -0.151 0.000 1.877 122 A HA -0.140 4.180 4.320 0.000 0.000 0.216 122 A C 2.165 179.789 177.584 0.065 0.000 1.186 122 A CA 1.252 53.347 52.037 0.098 0.000 0.620 122 A CB -0.621 18.592 19.000 0.355 0.000 0.822 122 A HN 0.173 nan 8.150 nan 0.000 0.443 123 I N -0.797 119.785 120.570 0.021 0.000 2.361 123 I HA -0.300 3.870 4.170 0.000 0.000 0.251 123 I C 2.771 178.873 176.117 -0.025 0.000 1.133 123 I CA 1.754 63.068 61.300 0.024 0.000 1.413 123 I CB -0.325 37.679 38.000 0.007 0.000 1.073 123 I HN 0.518 nan 8.210 nan 0.000 0.424 124 Q N 0.257 119.983 119.800 -0.124 0.000 2.046 124 Q HA -0.224 4.116 4.340 0.000 0.000 0.200 124 Q C 2.214 178.169 176.000 -0.074 0.000 0.975 124 Q CA 1.817 57.532 55.803 -0.148 0.000 0.836 124 Q CB -0.098 28.478 28.738 -0.270 0.000 0.896 124 Q HN 0.412 nan 8.270 nan 0.000 0.428 125 Y N 0.428 120.715 120.300 -0.022 0.000 2.207 125 Y HA -0.234 4.316 4.550 0.000 0.000 0.287 125 Y C 1.945 177.821 175.900 -0.041 0.000 1.156 125 Y CA 0.978 59.054 58.100 -0.040 0.000 1.182 125 Y CB -0.449 37.973 38.460 -0.064 0.000 0.979 125 Y HN 0.158 nan 8.280 nan 0.000 0.521 126 L N -0.341 120.958 121.223 0.127 0.000 2.027 126 L HA -0.201 4.139 4.340 0.000 0.000 0.206 126 L C 2.196 179.094 176.870 0.046 0.000 1.074 126 L CA 1.610 56.490 54.840 0.067 0.000 0.745 126 L CB -0.642 41.459 42.059 0.069 0.000 0.898 126 L HN 0.236 nan 8.230 nan 0.000 0.433 127 E N 0.195 120.417 120.200 0.037 0.000 2.204 127 E HA -0.216 4.134 4.350 0.000 0.000 0.195 127 E C 1.622 178.238 176.600 0.026 0.000 0.990 127 E CA 0.872 57.286 56.400 0.023 0.000 0.821 127 E CB -0.057 29.647 29.700 0.008 0.000 0.750 127 E HN 0.534 nan 8.360 nan 0.000 0.477 128 E N -0.279 119.946 120.200 0.042 0.000 2.502 128 E HA 0.016 4.366 4.350 0.000 0.000 0.194 128 E C 0.826 177.447 176.600 0.035 0.000 1.062 128 E CA 0.213 56.641 56.400 0.046 0.000 0.867 128 E CB 0.266 30.015 29.700 0.082 0.000 0.888 128 E HN 0.381 nan 8.360 nan 0.000 0.510 129 G N 2.012 110.828 108.800 0.027 0.000 2.143 129 G HA2 -0.322 3.638 3.960 0.000 0.000 0.248 129 G HA3 -0.322 3.638 3.960 0.000 0.000 0.248 129 G C 0.032 174.922 174.900 -0.016 0.000 0.991 129 G CA 0.343 45.448 45.100 0.009 0.000 0.689 129 G HN 0.181 nan 8.290 nan 0.000 0.522 130 K N -0.378 120.012 120.400 -0.016 0.000 2.098 130 K HA 0.621 4.941 4.320 0.000 0.000 0.261 130 K C 0.296 176.808 176.600 -0.148 0.000 0.987 130 K CA -0.855 55.379 56.287 -0.088 0.000 0.916 130 K CB 2.189 34.630 32.500 -0.099 0.000 1.039 130 K HN -0.000 nan 8.250 nan 0.000 0.455 131 V N 2.560 122.303 119.914 -0.285 0.000 2.465 131 V HA 0.137 4.257 4.120 0.000 0.000 0.279 131 V C -0.297 175.572 176.094 -0.374 0.000 1.045 131 V CA -0.660 61.408 62.300 -0.387 0.000 0.938 131 V CB 1.462 32.815 31.823 -0.782 0.000 0.986 131 V HN 0.416 nan 8.190 nan 0.000 0.467 132 V N 6.842 126.556 119.914 -0.334 0.000 2.370 132 V HA 0.463 4.583 4.120 0.000 0.000 0.283 132 V C -0.078 175.662 176.094 -0.591 0.000 1.023 132 V CA -0.359 61.675 62.300 -0.442 0.000 0.857 132 V CB 1.534 33.101 31.823 -0.426 0.000 0.985 132 V HN 0.650 nan 8.190 nan 0.000 0.443 133 I N 5.630 125.904 120.570 -0.493 0.000 2.371 133 I HA 0.376 4.546 4.170 0.000 0.000 0.282 133 I C -0.682 175.264 176.117 -0.285 0.000 1.031 133 I CA -0.242 60.858 61.300 -0.334 0.000 1.180 133 I CB 0.684 38.594 38.000 -0.151 0.000 1.336 133 I HN 0.402 nan 8.210 nan 0.000 0.467 134 F N 4.944 124.911 119.950 0.029 0.000 2.467 134 F HA 0.515 5.042 4.527 0.000 0.000 0.362 134 F C 0.877 176.685 175.800 0.014 0.000 1.090 134 F CA -0.162 57.855 58.000 0.028 0.000 1.202 134 F CB 0.611 39.609 39.000 -0.002 0.000 1.113 134 F HN 0.429 nan 8.300 nan 0.000 0.541 135 A N 2.419 125.352 122.820 0.188 0.000 2.389 135 A HA 0.822 5.142 4.320 0.000 0.000 0.293 135 A C 0.530 178.166 177.584 0.087 0.000 1.186 135 A CA -0.466 51.638 52.037 0.112 0.000 0.828 135 A CB 0.768 19.816 19.000 0.081 0.000 1.369 135 A HN 1.707 nan 8.150 nan 0.000 0.446 136 A N -1.532 121.324 122.820 0.060 0.000 2.847 136 A HA 0.238 4.558 4.320 0.000 0.000 0.263 136 A C 2.171 179.762 177.584 0.011 0.000 1.391 136 A CA 1.752 53.815 52.037 0.044 0.000 0.866 136 A CB -2.030 17.008 19.000 0.063 0.000 1.057 136 A HN 3.157 nan 8.150 nan 0.000 0.673 137 G N -1.467 107.334 108.800 0.002 0.000 2.622 137 G HA2 -0.219 3.741 3.960 0.000 0.000 0.307 137 G HA3 -0.219 3.741 3.960 0.000 0.000 0.307 137 G C 1.508 176.352 174.900 -0.094 0.000 1.226 137 G CA 2.328 47.407 45.100 -0.036 0.000 0.997 137 G HN 2.326 nan 8.290 nan 0.000 0.551 138 T N -1.748 112.730 114.554 -0.126 0.000 3.086 138 T HA 0.474 4.824 4.350 0.000 0.000 0.250 138 T C 2.334 176.936 174.700 -0.163 0.000 1.074 138 T CA 1.537 63.508 62.100 -0.214 0.000 0.988 138 T CB 0.382 69.034 68.868 -0.360 0.000 0.988 138 T HN 2.773 nan 8.240 nan 0.000 0.530 139 G N 1.378 110.129 108.800 -0.081 0.000 2.175 139 G HA2 -0.212 3.748 3.960 0.000 0.000 0.244 139 G HA3 -0.212 3.748 3.960 0.000 0.000 0.244 139 G C -0.128 174.770 174.900 -0.003 0.000 0.982 139 G CA -0.095 44.996 45.100 -0.016 0.000 0.641 139 G HN 0.639 nan 8.290 nan 0.000 0.527 140 N N 0.815 119.480 118.700 -0.058 0.000 2.292 140 N HA 0.603 5.343 4.740 0.000 0.000 0.303 140 N C -2.876 172.559 175.510 -0.125 0.000 1.140 140 N CA -1.212 51.815 53.050 -0.038 0.000 0.788 140 N CB 2.182 40.719 38.487 0.083 0.000 1.361 140 N HN 0.032 nan 8.380 nan 0.000 0.489 141 P HA 0.330 nan 4.420 nan 0.000 0.275 141 P C -0.261 176.677 177.300 -0.604 0.000 1.266 141 P CA -0.206 62.390 63.100 -0.840 0.000 0.793 141 P CB 0.242 31.011 31.700 -1.550 0.000 1.074 142 F N -4.848 115.003 119.950 -0.165 0.000 2.973 142 F HA -0.208 4.319 4.527 0.000 0.000 0.299 142 F C -0.078 175.452 175.800 -0.450 0.000 0.737 142 F CA 0.470 58.298 58.000 -0.286 0.000 1.151 142 F CB -3.055 35.732 39.000 -0.356 0.000 1.440 142 F HN 0.059 nan 8.300 nan 0.000 0.367 143 F N 0.075 120.027 119.950 0.004 0.000 2.508 143 F HA 0.584 5.111 4.527 -0.000 0.000 0.325 143 F C 0.886 176.662 175.800 -0.040 0.000 1.090 143 F CA -0.788 57.206 58.000 -0.010 0.000 0.945 143 F CB 1.558 40.536 39.000 -0.038 0.000 1.156 143 F HN -0.034 nan 8.300 nan 0.000 0.463 144 T N -1.864 112.782 114.554 0.154 0.000 2.816 144 T HA 0.195 4.545 4.350 0.000 0.000 0.282 144 T C 1.070 175.805 174.700 0.059 0.000 0.993 144 T CA -0.407 61.735 62.100 0.070 0.000 0.994 144 T CB 1.211 70.112 68.868 0.054 0.000 1.025 144 T HN 0.600 nan 8.240 nan 0.000 0.529 145 T N 1.002 115.572 114.554 0.026 0.000 2.684 145 T HA -0.124 4.226 4.350 0.000 0.000 0.267 145 T C 1.571 176.290 174.700 0.031 0.000 1.036 145 T CA 1.605 63.717 62.100 0.020 0.000 1.148 145 T CB -0.607 68.270 68.868 0.015 0.000 0.863 145 T HN 0.684 nan 8.240 nan 0.000 0.436 146 D N 0.812 121.239 120.400 0.044 0.000 2.158 146 D HA -0.092 4.548 4.640 0.000 0.000 0.197 146 D C 2.269 178.604 176.300 0.057 0.000 0.995 146 D CA 1.288 55.323 54.000 0.057 0.000 0.846 146 D CB -0.455 40.388 40.800 0.071 0.000 0.941 146 D HN 0.352 nan 8.370 nan 0.000 0.456 147 T N 0.630 115.225 114.554 0.068 0.000 2.746 147 T HA -0.103 4.247 4.350 0.000 0.000 0.267 147 T C 2.027 176.717 174.700 -0.015 0.000 1.039 147 T CA 1.432 63.569 62.100 0.062 0.000 1.142 147 T CB -0.243 68.713 68.868 0.147 0.000 0.866 147 T HN 0.206 nan 8.240 nan 0.000 0.444 148 A N 1.472 124.273 122.820 -0.031 0.000 1.940 148 A HA 0.089 4.409 4.320 0.000 0.000 0.219 148 A C 2.631 180.153 177.584 -0.103 0.000 1.176 148 A CA 1.908 53.885 52.037 -0.099 0.000 0.631 148 A CB -1.080 17.876 19.000 -0.074 0.000 0.814 148 A HN 0.513 nan 8.150 nan 0.000 0.446 149 A N -0.153 122.646 122.820 -0.036 0.000 1.902 149 A HA 0.153 4.473 4.320 0.000 0.000 0.217 149 A C 2.525 180.086 177.584 -0.038 0.000 1.181 149 A CA 2.155 54.182 52.037 -0.016 0.000 0.623 149 A CB -1.058 17.962 19.000 0.035 0.000 0.818 149 A HN 1.056 nan 8.150 nan 0.000 0.443 150 A N -0.310 122.495 122.820 -0.025 0.000 1.858 150 A HA -0.050 4.270 4.320 0.000 0.000 0.216 150 A C 2.155 179.686 177.584 -0.087 0.000 1.190 150 A CA 1.811 53.828 52.037 -0.032 0.000 0.617 150 A CB -0.808 18.187 19.000 -0.009 0.000 0.827 150 A HN 0.780 nan 8.150 nan 0.000 0.443 151 L N -0.293 120.854 121.223 -0.127 0.000 1.971 151 L HA -0.214 4.126 4.340 0.000 0.000 0.215 151 L C 2.443 179.165 176.870 -0.246 0.000 1.072 151 L CA 2.225 56.952 54.840 -0.189 0.000 0.758 151 L CB -0.562 41.353 42.059 -0.241 0.000 0.889 151 L HN 0.264 nan 8.230 nan 0.000 0.433 152 R N 0.025 120.326 120.500 -0.333 0.000 2.096 152 R HA -0.028 4.312 4.340 0.000 0.000 0.235 152 R C 2.242 178.395 176.300 -0.245 0.000 1.127 152 R CA 1.164 56.974 56.100 -0.483 0.000 0.968 152 R CB -1.617 28.221 30.300 -0.770 0.000 0.861 152 R HN 0.614 nan 8.270 nan 0.000 0.440 153 G N 0.779 109.503 108.800 -0.127 0.000 2.440 153 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 153 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 153 G C 1.603 176.479 174.900 -0.040 0.000 1.154 153 G CA 1.079 46.154 45.100 -0.042 0.000 0.767 153 G HN 0.434 nan 8.290 nan 0.000 0.552 154 A N 0.512 123.293 122.820 -0.065 0.000 1.873 154 A HA 0.135 4.455 4.320 0.000 0.000 0.215 154 A C 1.448 179.006 177.584 -0.043 0.000 1.186 154 A CA 0.979 52.985 52.037 -0.052 0.000 0.616 154 A CB -0.276 18.683 19.000 -0.068 0.000 0.823 154 A HN 0.484 nan 8.150 nan 0.000 0.442 158 C N 0.335 119.656 119.300 0.034 0.000 2.539 158 C HA 0.219 4.679 4.460 0.000 0.000 0.392 158 C C 1.902 176.912 174.990 0.033 0.000 1.269 158 C CA -0.356 58.686 59.018 0.040 0.000 2.250 158 C CB 0.746 28.507 27.740 0.036 0.000 2.584 158 C HN 0.435 nan 8.230 nan 0.000 0.589 159 D N 0.032 120.460 120.400 0.048 0.000 2.264 159 D HA 0.021 4.661 4.640 0.000 0.000 0.208 159 D C 0.521 176.829 176.300 0.014 0.000 0.966 159 D CA 1.258 55.306 54.000 0.079 0.000 0.864 159 D CB 0.312 41.220 40.800 0.181 0.000 0.933 159 D HN 0.407 nan 8.370 nan 0.000 0.499 163 K N 2.972 123.522 120.400 0.250 0.000 2.183 163 K HA 0.614 4.934 4.320 0.000 0.000 0.272 163 K C 0.265 176.848 176.600 -0.028 0.000 1.113 163 K CA -0.182 56.181 56.287 0.127 0.000 0.949 163 K CB 0.911 33.473 32.500 0.102 0.000 1.365 163 K HN 0.628 nan 8.250 nan 0.000 0.420 164 A N 3.035 125.752 122.820 -0.171 0.000 2.477 164 A HA 0.261 4.581 4.320 0.000 0.000 0.246 164 A C 0.151 177.544 177.584 -0.318 0.000 1.078 164 A CA 0.109 51.779 52.037 -0.611 0.000 0.770 164 A CB 0.803 19.559 19.000 -0.406 0.000 1.011 164 A HN 0.733 nan 8.150 nan 0.000 0.494 165 T N -0.277 114.074 114.554 -0.337 0.000 2.731 165 T HA 0.288 4.638 4.350 0.000 0.000 0.300 165 T C 0.770 175.392 174.700 -0.131 0.000 1.283 165 T CA -0.030 61.975 62.100 -0.158 0.000 1.005 165 T CB 0.592 69.409 68.868 -0.084 0.000 1.420 165 T HN 0.787 nan 8.240 nan 0.000 0.503 166 N N 0.481 119.140 118.700 -0.068 0.000 2.521 166 N HA 0.147 4.887 4.740 0.000 0.000 0.188 166 N C 0.230 175.725 175.510 -0.026 0.000 1.146 166 N CA -0.160 52.862 53.050 -0.046 0.000 0.893 166 N CB 0.215 38.684 38.487 -0.030 0.000 0.975 166 N HN 0.145 nan 8.380 nan 0.000 0.451 167 V N 1.382 121.290 119.914 -0.011 0.000 3.019 167 V HA 0.092 4.212 4.120 0.000 0.000 0.317 167 V C 0.439 176.581 176.094 0.081 0.000 1.094 167 V CA -0.808 61.519 62.300 0.045 0.000 1.000 167 V CB 1.909 33.783 31.823 0.086 0.000 1.060 167 V HN 0.229 nan 8.190 nan 0.000 0.443 168 D N 0.268 120.772 120.400 0.173 0.000 2.339 168 D HA 0.318 4.958 4.640 0.000 0.000 0.217 168 D C 0.399 176.821 176.300 0.202 0.000 1.050 168 D CA 0.823 54.933 54.000 0.184 0.000 0.856 168 D CB 1.238 42.150 40.800 0.187 0.000 0.922 168 D HN 0.770 nan 8.370 nan 0.000 0.518 169 G N -0.702 108.234 108.800 0.227 0.000 2.323 169 G HA2 0.294 4.254 3.960 0.000 0.000 0.291 169 G HA3 0.294 4.254 3.960 0.000 0.000 0.291 169 G C -1.876 173.101 174.900 0.128 0.000 1.278 169 G CA -0.501 44.669 45.100 0.116 0.000 0.860 169 G HN 0.028 nan 8.290 nan 0.000 0.504 170 V N 1.053 120.981 119.914 0.024 0.000 2.370 170 V HA 0.532 4.652 4.120 0.000 0.000 0.279 170 V C -0.830 175.281 176.094 0.028 0.000 1.029 170 V CA -0.523 61.842 62.300 0.108 0.000 0.870 170 V CB 0.526 32.415 31.823 0.109 0.000 0.984 170 V HN 0.524 nan 8.190 nan 0.000 0.451 171 Y N 2.231 122.604 120.300 0.122 0.000 2.376 171 Y HA 0.267 4.817 4.550 0.000 0.000 0.325 171 Y C 2.023 177.943 175.900 0.034 0.000 1.199 171 Y CA -0.188 57.929 58.100 0.029 0.000 1.206 171 Y CB 1.548 40.002 38.460 -0.010 0.000 1.229 171 Y HN 0.796 nan 8.280 nan 0.000 0.480 172 T N -0.735 113.741 114.554 -0.131 0.000 2.822 172 T HA 0.133 4.483 4.350 0.000 0.000 0.270 172 T C 0.513 175.262 174.700 0.082 0.000 1.064 172 T CA 1.085 63.087 62.100 -0.162 0.000 1.131 172 T CB -0.242 68.441 68.868 -0.309 0.000 0.858 172 T HN 0.718 nan 8.240 nan 0.000 0.483 173 A N 0.246 123.128 122.820 0.104 0.000 2.597 173 A HA 0.488 4.808 4.320 0.000 0.000 0.292 173 A C -1.463 176.161 177.584 0.067 0.000 1.057 173 A CA -0.811 51.274 52.037 0.081 0.000 0.674 173 A CB 0.591 19.618 19.000 0.045 0.000 1.278 173 A HN 0.077 nan 8.150 nan 0.000 0.416 174 D N 1.625 122.048 120.400 0.039 0.000 2.455 174 D HA 0.163 4.803 4.640 0.000 0.000 0.265 174 D C -1.400 174.885 176.300 -0.024 0.000 1.284 174 D CA -0.948 53.057 54.000 0.009 0.000 0.944 174 D CB 0.783 41.585 40.800 0.003 0.000 1.121 174 D HN 0.121 nan 8.370 nan 0.000 0.525 175 P HA -0.195 nan 4.420 nan 0.000 0.217 175 P C 1.013 178.266 177.300 -0.078 0.000 1.148 175 P CA 1.273 64.303 63.100 -0.117 0.000 0.834 175 P CB 0.254 31.813 31.700 -0.235 0.000 0.783 176 K N -0.428 119.936 120.400 -0.060 0.000 2.217 176 K HA -0.035 4.285 4.320 0.000 0.000 0.202 176 K C 1.682 178.264 176.600 -0.030 0.000 1.051 176 K CA 1.199 57.460 56.287 -0.043 0.000 0.952 176 K CB -0.330 32.149 32.500 -0.035 0.000 0.736 176 K HN 0.278 nan 8.250 nan 0.000 0.453 177 K N 0.153 120.539 120.400 -0.024 0.000 2.352 177 K HA -0.007 4.313 4.320 0.000 0.000 0.194 177 K C -0.183 176.409 176.600 -0.013 0.000 1.038 177 K CA 0.253 56.531 56.287 -0.015 0.000 1.023 177 K CB 0.519 33.014 32.500 -0.008 0.000 0.840 177 K HN -0.039 nan 8.250 nan 0.000 0.519 178 D N 0.064 120.454 120.400 -0.018 0.000 2.584 178 D HA 0.064 4.704 4.640 0.000 0.000 0.238 178 D C -2.272 174.014 176.300 -0.025 0.000 1.302 178 D CA -1.545 52.447 54.000 -0.015 0.000 0.884 178 D CB 1.199 41.996 40.800 -0.004 0.000 1.456 178 D HN -0.159 nan 8.370 nan 0.000 0.528 179 P HA -0.109 nan 4.420 nan 0.000 0.234 179 P C 0.756 178.037 177.300 -0.030 0.000 1.162 179 P CA 0.599 63.673 63.100 -0.044 0.000 0.759 179 P CB 0.025 31.703 31.700 -0.038 0.000 0.813 180 S N -1.946 113.746 115.700 -0.014 0.000 2.614 180 S HA 0.424 4.894 4.470 0.000 0.000 0.230 180 S C 0.902 175.509 174.600 0.013 0.000 0.952 180 S CA -0.556 57.643 58.200 -0.001 0.000 0.949 180 S CB -0.512 62.686 63.200 -0.003 0.000 0.786 180 S HN 0.161 nan 8.310 nan 0.000 0.478 181 A N 1.373 124.207 122.820 0.024 0.000 2.425 181 A HA 0.563 4.883 4.320 0.000 0.000 0.249 181 A C 0.460 178.160 177.584 0.192 0.000 1.084 181 A CA -0.055 52.029 52.037 0.078 0.000 0.781 181 A CB 0.172 19.229 19.000 0.096 0.000 1.019 181 A HN 0.389 nan 8.150 nan 0.000 0.490 182 T N 1.068 115.675 114.554 0.088 0.000 2.940 182 T HA 0.463 4.813 4.350 0.000 0.000 0.288 182 T C 0.280 174.783 174.700 -0.329 0.000 1.033 182 T CA -0.553 61.546 62.100 -0.002 0.000 1.033 182 T CB 0.888 69.688 68.868 -0.113 0.000 1.079 182 T HN 0.687 nan 8.240 nan 0.000 0.496 183 R N 1.909 122.091 120.500 -0.530 0.000 2.248 183 R HA 0.204 4.544 4.340 0.000 0.000 0.328 183 R C -0.963 175.109 176.300 -0.379 0.000 1.067 183 R CA -0.322 55.275 56.100 -0.839 0.000 0.924 183 R CB -0.040 29.864 30.300 -0.659 0.000 1.013 183 R HN 0.565 nan 8.270 nan 0.000 0.454 184 Y N 2.836 122.971 120.300 -0.275 0.000 2.597 184 Y HA -0.079 4.471 4.550 -0.000 0.000 0.336 184 Y C 1.255 177.092 175.900 -0.105 0.000 1.216 184 Y CA 0.494 58.515 58.100 -0.132 0.000 1.463 184 Y CB 0.955 39.362 38.460 -0.090 0.000 1.303 184 Y HN 0.695 nan 8.280 nan 0.000 0.576 185 E N 0.397 120.668 120.200 0.118 0.000 2.276 185 E HA 0.079 4.429 4.350 0.000 0.000 0.193 185 E C -0.276 176.365 176.600 0.069 0.000 0.983 185 E CA 0.698 57.133 56.400 0.059 0.000 0.861 185 E CB 0.460 30.181 29.700 0.035 0.000 0.817 185 E HN 0.527 nan 8.360 nan 0.000 0.485 186 T N 0.752 115.364 114.554 0.097 0.000 3.159 186 T HA 0.453 4.803 4.350 0.000 0.000 0.343 186 T C -1.184 173.538 174.700 0.037 0.000 1.364 186 T CA -0.665 61.488 62.100 0.088 0.000 1.102 186 T CB 1.354 70.279 68.868 0.095 0.000 1.263 186 T HN 0.161 nan 8.240 nan 0.000 0.477 187 I N -0.369 120.189 120.570 -0.020 0.000 3.006 187 I HA 0.828 4.998 4.170 0.000 0.000 0.306 187 I C -0.115 175.856 176.117 -0.244 0.000 1.250 187 I CA -1.128 60.067 61.300 -0.175 0.000 0.996 187 I CB 2.460 40.246 38.000 -0.357 0.000 1.261 187 I HN 0.644 nan 8.210 nan 0.000 0.442 188 T N -0.559 113.822 114.554 -0.288 0.000 2.927 188 T HA 0.477 4.827 4.350 0.000 0.000 0.281 188 T C 0.635 175.205 174.700 -0.218 0.000 0.998 188 T CA -0.348 61.527 62.100 -0.376 0.000 1.019 188 T CB 1.113 69.825 68.868 -0.260 0.000 1.061 188 T HN 0.503 nan 8.240 nan 0.000 0.518 189 F N 0.668 120.553 119.950 -0.108 0.000 2.161 189 F HA -0.080 4.447 4.527 -0.000 0.000 0.300 189 F C 2.363 178.210 175.800 0.078 0.000 1.089 189 F CA 1.551 59.534 58.000 -0.027 0.000 1.282 189 F CB -0.466 38.372 39.000 -0.270 0.000 1.010 189 F HN 0.593 nan 8.300 nan 0.000 0.485 190 D N 0.033 120.528 120.400 0.158 0.000 2.097 190 D HA -0.133 4.507 4.640 0.000 0.000 0.197 190 D C 2.083 178.416 176.300 0.055 0.000 0.984 190 D CA 1.264 55.324 54.000 0.099 0.000 0.826 190 D CB -0.434 40.394 40.800 0.047 0.000 0.973 190 D HN 0.407 nan 8.370 nan 0.000 0.460 191 E N 1.226 121.423 120.200 -0.005 0.000 2.058 191 E HA -0.148 4.202 4.350 0.000 0.000 0.194 191 E C 2.200 178.765 176.600 -0.058 0.000 0.997 191 E CA 0.990 57.359 56.400 -0.051 0.000 0.801 191 E CB -0.102 29.528 29.700 -0.115 0.000 0.746 191 E HN 0.162 nan 8.360 nan 0.000 0.450 192 A N 1.417 124.211 122.820 -0.044 0.000 1.917 192 A HA -0.216 4.104 4.320 0.000 0.000 0.219 192 A C 2.236 179.808 177.584 -0.021 0.000 1.182 192 A CA 1.384 53.388 52.037 -0.056 0.000 0.633 192 A CB -0.763 18.258 19.000 0.034 0.000 0.819 192 A HN 0.140 nan 8.150 nan 0.000 0.448 193 L N -0.888 120.385 121.223 0.083 0.000 2.027 193 L HA -0.170 4.170 4.340 0.000 0.000 0.206 193 L C 2.623 179.511 176.870 0.030 0.000 1.074 193 L CA 1.013 55.898 54.840 0.075 0.000 0.745 193 L CB -0.603 41.544 42.059 0.148 0.000 0.898 193 L HN 0.385 nan 8.230 nan 0.000 0.433 194 L N -0.173 121.066 121.223 0.025 0.000 1.956 194 L HA -0.232 4.108 4.340 0.000 0.000 0.216 194 L C 2.078 178.954 176.870 0.010 0.000 1.073 194 L CA 1.320 56.169 54.840 0.015 0.000 0.762 194 L CB -0.525 41.540 42.059 0.010 0.000 0.889 194 L HN 0.195 nan 8.230 nan 0.000 0.433 195 K N 0.729 121.129 120.400 0.001 0.000 2.632 195 K HA -0.054 4.266 4.320 0.000 0.000 0.196 195 K C 0.226 176.830 176.600 0.006 0.000 1.023 195 K CA 0.043 56.338 56.287 0.014 0.000 1.098 195 K CB -1.329 31.188 32.500 0.030 0.000 0.862 195 K HN 0.270 nan 8.250 nan 0.000 0.504 196 N N 1.180 119.875 118.700 -0.009 0.000 2.701 196 N HA -0.203 4.537 4.740 0.000 0.000 0.257 196 N C -1.053 174.434 175.510 -0.039 0.000 0.969 196 N CA 0.232 53.267 53.050 -0.025 0.000 0.786 196 N CB -1.066 37.414 38.487 -0.011 0.000 0.917 196 N HN 0.249 nan 8.380 nan 0.000 0.541 197 L N -0.075 121.112 121.223 -0.059 0.000 2.367 197 L HA 0.249 4.589 4.340 0.000 0.000 0.275 197 L C 0.797 177.593 176.870 -0.123 0.000 1.129 197 L CA -0.584 54.227 54.840 -0.049 0.000 0.839 197 L CB 0.650 42.686 42.059 -0.039 0.000 1.133 197 L HN 0.047 nan 8.230 nan 0.000 0.453 198 K N 2.716 123.069 120.400 -0.079 0.000 2.349 198 K HA 0.398 4.718 4.320 0.000 0.000 0.289 198 K C -0.347 176.182 176.600 -0.119 0.000 1.064 198 K CA -0.045 56.174 56.287 -0.113 0.000 0.947 198 K CB 0.996 33.463 32.500 -0.055 0.000 1.007 198 K HN 0.299 nan 8.250 nan 0.000 0.478 202 A N 1.133 123.996 122.820 0.071 0.000 1.873 202 A HA -0.178 4.141 4.320 0.000 0.000 0.218 202 A C 2.024 179.698 177.584 0.150 0.000 1.193 202 A CA 2.630 54.738 52.037 0.118 0.000 0.629 202 A CB -1.469 17.571 19.000 0.068 0.000 0.826 202 A HN 0.678 nan 8.150 nan 0.000 0.447 203 T N 0.135 114.753 114.554 0.107 0.000 2.665 203 T HA -0.093 4.257 4.350 0.000 0.000 0.268 203 T C 2.194 176.970 174.700 0.128 0.000 1.035 203 T CA 1.977 64.145 62.100 0.113 0.000 1.151 203 T CB -0.513 68.427 68.868 0.121 0.000 0.862 203 T HN 0.653 nan 8.240 nan 0.000 0.438 204 A N 0.767 123.675 122.820 0.146 0.000 1.873 204 A HA 0.017 4.337 4.320 0.000 0.000 0.215 204 A C 2.018 179.712 177.584 0.182 0.000 1.186 204 A CA 1.194 53.316 52.037 0.141 0.000 0.616 204 A CB -0.970 18.114 19.000 0.140 0.000 0.823 204 A HN 0.430 nan 8.150 nan 0.000 0.442 205 F N 1.071 121.063 119.950 0.069 0.000 2.095 205 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 205 F C 2.619 178.445 175.800 0.044 0.000 1.104 205 F CA 1.055 59.123 58.000 0.113 0.000 1.232 205 F CB -0.657 38.416 39.000 0.122 0.000 0.987 205 F HN 0.252 nan 8.300 nan 0.000 0.475 206 A N 0.157 123.032 122.820 0.091 0.000 1.940 206 A HA -0.193 4.127 4.320 0.000 0.000 0.219 206 A C 2.395 179.887 177.584 -0.153 0.000 1.176 206 A CA 1.813 53.812 52.037 -0.063 0.000 0.631 206 A CB -1.198 17.813 19.000 0.019 0.000 0.814 206 A HN 0.534 nan 8.150 nan 0.000 0.446 207 L N -0.814 120.361 121.223 -0.081 0.000 2.027 207 L HA -0.207 4.133 4.340 0.000 0.000 0.206 207 L C 2.644 179.411 176.870 -0.172 0.000 1.074 207 L CA 1.627 56.407 54.840 -0.100 0.000 0.745 207 L CB -0.399 41.634 42.059 -0.043 0.000 0.898 207 L HN 0.525 nan 8.230 nan 0.000 0.433 208 C N -0.541 118.659 119.300 -0.166 0.000 2.398 208 C HA -0.215 4.245 4.460 0.000 0.000 0.276 208 C C 2.916 177.601 174.990 -0.508 0.000 1.222 208 C CA 1.170 60.074 59.018 -0.190 0.000 1.746 208 C CB -1.097 26.645 27.740 0.003 0.000 2.039 208 C HN 0.511 nan 8.230 nan 0.000 0.470 209 R N 0.865 120.806 120.500 -0.931 0.000 2.082 209 R HA -0.165 4.175 4.340 0.000 0.000 0.234 209 R C 2.396 178.318 176.300 -0.630 0.000 1.136 209 R CA 1.770 57.074 56.100 -1.326 0.000 0.935 209 R CB -0.550 29.064 30.300 -1.143 0.000 0.842 209 R HN 0.480 nan 8.270 nan 0.000 0.430 210 E N 0.415 120.377 120.200 -0.397 0.000 2.085 210 E HA -0.198 4.152 4.350 0.000 0.000 0.194 210 E C 1.692 178.177 176.600 -0.191 0.000 0.994 210 E CA 1.295 57.553 56.400 -0.237 0.000 0.801 210 E CB 0.062 29.664 29.700 -0.164 0.000 0.743 210 E HN 0.186 nan 8.360 nan 0.000 0.453 211 R N 0.600 120.988 120.500 -0.187 0.000 2.313 211 R HA 0.083 4.423 4.340 0.000 0.000 0.199 211 R C 0.479 176.709 176.300 -0.117 0.000 0.958 211 R CA 0.106 56.130 56.100 -0.126 0.000 1.047 211 R CB -0.287 29.953 30.300 -0.100 0.000 0.955 211 R HN 0.198 nan 8.270 nan 0.000 0.481 212 K N 0.278 120.569 120.400 -0.183 0.000 3.125 212 K HA -0.181 4.139 4.320 0.000 0.000 0.268 212 K C -0.539 176.050 176.600 -0.019 0.000 1.078 212 K CA 0.307 56.521 56.287 -0.122 0.000 0.775 212 K CB -1.700 30.764 32.500 -0.060 0.000 1.253 212 K HN 0.006 nan 8.250 nan 0.000 0.486 213 L N 1.909 123.119 121.223 -0.022 0.000 2.268 213 L HA 0.268 4.608 4.340 0.000 0.000 0.289 213 L C -0.092 176.885 176.870 0.178 0.000 1.064 213 L CA -0.303 54.569 54.840 0.054 0.000 0.824 213 L CB 0.481 42.549 42.059 0.016 0.000 1.202 213 L HN 0.031 nan 8.230 nan 0.000 0.433 214 N N 5.069 123.872 118.700 0.171 0.000 2.407 214 N HA 0.227 4.967 4.740 0.000 0.000 0.250 214 N C -0.457 175.110 175.510 0.094 0.000 1.236 214 N CA 0.425 53.582 53.050 0.179 0.000 0.879 214 N CB 0.644 39.217 38.487 0.143 0.000 1.088 214 N HN 0.547 nan 8.380 nan 0.000 0.450 215 I N 0.505 121.116 120.570 0.068 0.000 2.693 215 I HA 0.398 4.568 4.170 0.000 0.000 0.303 215 I C -0.394 175.743 176.117 0.034 0.000 1.025 215 I CA -0.983 60.352 61.300 0.057 0.000 1.086 215 I CB 1.950 40.018 38.000 0.114 0.000 1.268 215 I HN -0.021 nan 8.210 nan 0.000 0.440 216 V N 5.551 125.498 119.914 0.054 0.000 2.498 216 V HA 0.213 4.333 4.120 0.000 0.000 0.283 216 V C -0.233 175.992 176.094 0.219 0.000 1.015 216 V CA -0.576 61.776 62.300 0.086 0.000 0.867 216 V CB 1.809 33.632 31.823 0.001 0.000 1.025 216 V HN 0.391 nan 8.190 nan 0.000 0.441 217 V N 6.814 126.847 119.914 0.197 0.000 2.530 217 V HA 0.595 4.715 4.120 0.000 0.000 0.282 217 V C -0.210 176.079 176.094 0.325 0.000 1.048 217 V CA 0.061 62.489 62.300 0.214 0.000 0.997 217 V CB 0.759 32.656 31.823 0.124 0.000 0.987 217 V HN 0.798 nan 8.190 nan 0.000 0.477 218 F N 1.634 121.614 119.950 0.051 0.000 2.719 218 F HA 0.764 5.291 4.527 -0.000 0.000 0.309 218 F C 0.042 175.877 175.800 0.057 0.000 1.138 218 F CA -1.027 57.007 58.000 0.055 0.000 0.943 218 F CB 1.422 40.452 39.000 0.050 0.000 1.304 218 F HN 0.587 nan 8.300 nan 0.000 0.445 219 G N 2.450 111.222 108.800 -0.047 0.000 2.350 219 G HA2 0.395 4.355 3.960 0.000 0.000 0.306 219 G HA3 0.395 4.355 3.960 0.000 0.000 0.306 219 G C 0.199 175.011 174.900 -0.147 0.000 1.094 219 G CA -0.487 44.523 45.100 -0.151 0.000 0.953 219 G HN 1.022 nan 8.290 nan 0.000 0.420 220 I N 2.742 123.087 120.570 -0.375 0.000 2.546 220 I HA -0.063 4.107 4.170 0.000 0.000 0.255 220 I C 2.626 178.750 176.117 0.013 0.000 1.163 220 I CA 1.061 62.299 61.300 -0.103 0.000 1.457 220 I CB 0.266 38.169 38.000 -0.162 0.000 1.092 220 I HN 0.503 nan 8.210 nan 0.000 0.434 221 A N 0.599 123.402 122.820 -0.030 0.000 1.940 221 A HA -0.252 4.068 4.320 0.000 0.000 0.219 221 A C 1.628 179.228 177.584 0.026 0.000 1.176 221 A CA 0.957 52.992 52.037 -0.003 0.000 0.631 221 A CB -0.472 18.519 19.000 -0.016 0.000 0.814 221 A HN 0.400 nan 8.150 nan 0.000 0.446 222 K N 1.716 122.142 120.400 0.043 0.000 2.361 222 K HA -0.014 4.306 4.320 0.000 0.000 0.283 222 K C -0.155 176.489 176.600 0.073 0.000 1.078 222 K CA 0.001 56.322 56.287 0.058 0.000 1.041 222 K CB -0.101 32.445 32.500 0.077 0.000 0.932 222 K HN 0.538 nan 8.250 nan 0.000 0.462 223 E N 2.602 122.833 120.200 0.052 0.000 2.608 223 E HA -0.115 4.235 4.350 0.000 0.000 0.259 223 E C 0.778 177.413 176.600 0.059 0.000 0.951 223 E CA 1.258 57.688 56.400 0.051 0.000 0.945 223 E CB 0.139 29.858 29.700 0.032 0.000 0.916 223 E HN 0.894 nan 8.360 nan 0.000 0.477 224 G N 2.689 111.528 108.800 0.065 0.000 2.199 224 G HA2 -0.380 3.580 3.960 0.000 0.000 0.254 224 G HA3 -0.380 3.580 3.960 0.000 0.000 0.254 224 G C 0.966 175.909 174.900 0.070 0.000 0.982 224 G CA 0.824 45.959 45.100 0.058 0.000 0.632 224 G HN 0.742 nan 8.290 nan 0.000 0.529 225 S N -0.239 115.530 115.700 0.115 0.000 2.402 225 S HA 0.107 4.577 4.470 0.000 0.000 0.229 225 S C 2.237 176.877 174.600 0.067 0.000 1.021 225 S CA 1.630 59.914 58.200 0.140 0.000 0.974 225 S CB -0.128 63.229 63.200 0.262 0.000 0.800 225 S HN 1.067 nan 8.310 nan 0.000 0.484 226 L N 2.109 123.398 121.223 0.111 0.000 1.994 226 L HA 0.061 4.401 4.340 0.000 0.000 0.208 226 L C 2.499 179.319 176.870 -0.083 0.000 1.071 226 L CA 2.117 56.923 54.840 -0.055 0.000 0.745 226 L CB -0.936 41.196 42.059 0.121 0.000 0.892 226 L HN 0.323 nan 8.230 nan 0.000 0.431 227 K N -0.783 119.615 120.400 -0.003 0.000 2.113 227 K HA -0.218 4.102 4.320 0.000 0.000 0.208 227 K C 2.217 178.806 176.600 -0.018 0.000 1.047 227 K CA 1.621 57.907 56.287 -0.002 0.000 0.928 227 K CB -0.081 32.429 32.500 0.016 0.000 0.716 227 K HN 0.365 nan 8.250 nan 0.000 0.446 228 R N -0.099 120.388 120.500 -0.023 0.000 2.075 228 R HA -0.074 4.266 4.340 0.000 0.000 0.232 228 R C 2.291 178.563 176.300 -0.046 0.000 1.126 228 R CA 1.375 57.461 56.100 -0.024 0.000 0.963 228 R CB -0.301 29.997 30.300 -0.004 0.000 0.858 228 R HN 0.062 nan 8.270 nan 0.000 0.435 229 V N 1.589 121.441 119.914 -0.104 0.000 2.343 229 V HA -0.220 3.900 4.120 0.000 0.000 0.247 229 V C 2.295 178.402 176.094 0.022 0.000 1.051 229 V CA 1.390 63.631 62.300 -0.099 0.000 1.036 229 V CB -0.392 31.225 31.823 -0.343 0.000 0.654 229 V HN 0.248 nan 8.190 nan 0.000 0.451 230 I N 1.409 121.982 120.570 0.005 0.000 2.493 230 I HA -0.149 4.021 4.170 0.000 0.000 0.254 230 I C 2.487 178.601 176.117 -0.006 0.000 1.160 230 I CA 2.275 63.621 61.300 0.076 0.000 1.445 230 I CB -1.485 36.542 38.000 0.045 0.000 1.086 230 I HN 0.576 nan 8.210 nan 0.000 0.433 231 T N -2.775 111.760 114.554 -0.032 0.000 3.081 231 T HA 0.330 4.680 4.350 0.000 0.000 0.250 231 T C 1.528 176.179 174.700 -0.082 0.000 1.100 231 T CA 0.646 62.713 62.100 -0.054 0.000 1.038 231 T CB 0.510 69.358 68.868 -0.032 0.000 0.962 231 T HN 0.437 nan 8.240 nan 0.000 0.516 232 G N 1.058 109.805 108.800 -0.087 0.000 2.194 232 G HA2 -0.200 3.760 3.960 0.000 0.000 0.236 232 G HA3 -0.200 3.760 3.960 0.000 0.000 0.236 232 G C -0.034 174.834 174.900 -0.054 0.000 0.987 232 G CA -0.121 44.920 45.100 -0.098 0.000 0.635 232 G HN 0.557 nan 8.290 nan 0.000 0.520 233 E N 0.811 120.989 120.200 -0.036 0.000 2.468 233 E HA 0.212 4.562 4.350 0.000 0.000 0.263 233 E C 0.155 176.748 176.600 -0.012 0.000 1.192 233 E CA 0.097 56.485 56.400 -0.020 0.000 1.016 233 E CB 0.290 29.984 29.700 -0.011 0.000 0.980 233 E HN 0.367 nan 8.360 nan 0.000 0.467 234 D N 0.868 121.266 120.400 -0.004 0.000 2.359 234 D HA 0.144 4.784 4.640 0.000 0.000 0.250 234 D C -0.797 175.513 176.300 0.017 0.000 1.264 234 D CA 0.148 54.151 54.000 0.004 0.000 0.911 234 D CB 0.233 41.035 40.800 0.004 0.000 1.056 234 D HN 0.195 nan 8.370 nan 0.000 0.499 235 E N 2.540 122.753 120.200 0.023 0.000 2.321 235 E HA 0.577 4.927 4.350 0.000 0.000 0.278 235 E C 0.049 176.690 176.600 0.067 0.000 0.902 235 E CA -0.219 56.209 56.400 0.047 0.000 0.758 235 E CB 1.320 31.038 29.700 0.030 0.000 1.213 235 E HN 0.551 nan 8.360 nan 0.000 0.426 236 G N 1.989 110.859 108.800 0.116 0.000 2.801 236 G HA2 -0.201 3.759 3.960 0.000 0.000 0.244 236 G HA3 -0.201 3.759 3.960 0.000 0.000 0.244 236 G C -0.467 174.483 174.900 0.084 0.000 1.385 236 G CA -0.040 45.148 45.100 0.148 0.000 0.894 236 G HN 0.649 nan 8.290 nan 0.000 0.562 237 T N 0.493 115.101 114.554 0.089 0.000 2.824 237 T HA 0.514 4.864 4.350 0.000 0.000 0.280 237 T C 0.011 174.753 174.700 0.068 0.000 0.995 237 T CA -0.233 61.905 62.100 0.064 0.000 1.009 237 T CB 1.660 70.562 68.868 0.056 0.000 0.955 237 T HN 1.025 nan 8.240 nan 0.000 0.452 238 L N 4.746 126.005 121.223 0.059 0.000 2.272 238 L HA 0.606 4.946 4.340 0.000 0.000 0.289 238 L C -0.917 175.990 176.870 0.062 0.000 1.032 238 L CA -0.399 54.478 54.840 0.062 0.000 0.810 238 L CB 0.814 42.905 42.059 0.054 0.000 1.205 238 L HN 0.419 nan 8.230 nan 0.000 0.422 239 V N 6.427 126.337 119.914 -0.006 0.000 2.311 239 V HA 0.460 4.580 4.120 0.000 0.000 0.275 239 V C -0.113 175.809 176.094 -0.286 0.000 1.022 239 V CA -0.410 61.772 62.300 -0.196 0.000 0.830 239 V CB 0.183 31.852 31.823 -0.258 0.000 1.012 239 V HN 1.040 nan 8.190 nan 0.000 0.452 240 H N 1.940 120.801 119.070 -0.349 0.000 2.927 240 H HA 0.769 5.325 4.556 0.000 0.000 0.316 240 H C -0.252 175.091 175.328 0.026 0.000 1.403 240 H CA -0.852 55.120 56.048 -0.128 0.000 1.288 240 H CB 1.016 30.774 29.762 -0.007 0.000 1.944 240 H HN 0.490 nan 8.280 nan 0.000 0.629 241 C N 0.000 119.402 119.300 0.169 0.000 2.653 241 C HA 0.000 4.460 4.460 0.000 0.000 0.325 241 C CA 0.000 59.101 59.018 0.139 0.000 1.963 241 C CB 0.000 27.838 27.740 0.163 0.000 2.134 241 C HN 0.000 nan 8.230 nan 0.000 0.568