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 2wln_1_B DATA FIRST_RESID 12 DATA SEQUENCE PRILNSDGSS NITRLGXXXX XWLDDHYHDL LTVSWPVFIT LITGLYLVTN DATA SEQUENCE ALFALAYLAC GDVIENARPG SFTDAFFFSV QTMATIGYGK LIPIGPLANT DATA SEQUENCE LVTLEALCGM LGLAVAASLI YARFTRPTAG VLFSSRMVIS DFEGKPTLMM DATA SEQUENCE RLANLRIEQI IEADVHLVLV RSEISQEGMV FRRFHDLTLT RSRSPIFSLS DATA SEQUENCE WTVMHPIDHH SPIYGETDET LRNSHSEFLV LFTGHHEAFA QNVHARHAYS DATA SEQUENCE CDEIIWGGHF VDVFTTLPDG RRAIDLGKFH EIAQHHHH 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 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.409 177.300 0.181 0.000 1.155 12 P CA 0.000 63.164 63.100 0.107 0.000 0.800 12 P CB 0.000 31.782 31.700 0.137 0.000 0.726 13 R N 0.557 121.128 120.500 0.119 0.000 2.438 13 R HA 0.332 4.672 4.340 0.000 0.000 0.287 13 R C 0.879 177.233 176.300 0.089 0.000 1.077 13 R CA -0.740 55.452 56.100 0.153 0.000 1.034 13 R CB 1.185 31.521 30.300 0.060 0.000 0.993 13 R HN -0.189 nan 8.270 nan 0.000 0.459 14 I N 2.352 122.973 120.570 0.085 0.000 2.226 14 I HA -0.119 4.051 4.170 0.000 0.000 0.245 14 I C 1.141 177.248 176.117 -0.017 0.000 1.100 14 I CA 0.995 62.288 61.300 -0.013 0.000 1.374 14 I CB -1.147 36.815 38.000 -0.063 0.000 1.057 14 I HN 0.573 nan 8.210 nan 0.000 0.413 15 L N 1.315 122.524 121.223 -0.024 0.000 2.346 15 L HA 0.372 4.712 4.340 0.000 0.000 0.276 15 L C -0.015 176.814 176.870 -0.068 0.000 1.006 15 L CA -0.571 54.236 54.840 -0.056 0.000 0.817 15 L CB 1.469 43.475 42.059 -0.089 0.000 1.272 15 L HN 0.061 nan 8.230 nan 0.000 0.421 16 N N 0.395 119.046 118.700 -0.081 0.000 2.408 16 N HA 0.194 4.934 4.740 0.000 0.000 0.260 16 N C 0.826 176.224 175.510 -0.186 0.000 1.242 16 N CA -0.355 52.636 53.050 -0.099 0.000 0.959 16 N CB 1.196 39.639 38.487 -0.072 0.000 1.201 16 N HN 0.496 nan 8.380 nan 0.000 0.511 17 S N 0.191 115.767 115.700 -0.207 0.000 2.368 17 S HA -0.172 4.298 4.470 0.000 0.000 0.225 17 S C 1.169 175.509 174.600 -0.434 0.000 1.030 17 S CA 1.293 59.262 58.200 -0.384 0.000 0.999 17 S CB -0.303 62.763 63.200 -0.224 0.000 0.844 17 S HN 0.764 nan 8.310 nan 0.000 0.459 18 D N 0.863 121.140 120.400 -0.205 0.000 2.392 18 D HA 0.018 4.658 4.640 0.000 0.000 0.228 18 D C 1.347 177.559 176.300 -0.147 0.000 1.003 18 D CA 0.950 54.872 54.000 -0.130 0.000 0.917 18 D CB -0.495 40.272 40.800 -0.055 0.000 0.890 18 D HN 0.515 nan 8.370 nan 0.000 0.532 19 G N 0.596 109.277 108.800 -0.198 0.000 2.195 19 G HA2 -0.299 3.661 3.960 0.000 0.000 0.246 19 G HA3 -0.299 3.661 3.960 0.000 0.000 0.246 19 G C 0.346 175.201 174.900 -0.076 0.000 0.984 19 G CA 0.401 45.407 45.100 -0.156 0.000 0.633 19 G HN 0.777 nan 8.290 nan 0.000 0.525 20 S N 0.723 116.387 115.700 -0.060 0.000 2.528 20 S HA 0.610 5.080 4.470 0.000 0.000 0.277 20 S C 0.730 175.313 174.600 -0.028 0.000 1.297 20 S CA 0.575 58.758 58.200 -0.028 0.000 1.052 20 S CB 1.608 64.795 63.200 -0.021 0.000 0.917 20 S HN 1.933 nan 8.310 nan 0.000 0.492 21 S N 2.092 117.787 115.700 -0.009 0.000 2.573 21 S HA 0.120 4.590 4.470 0.000 0.000 0.277 21 S C 0.084 174.679 174.600 -0.009 0.000 1.346 21 S CA -0.537 57.660 58.200 -0.005 0.000 1.034 21 S CB 0.089 63.300 63.200 0.019 0.000 0.879 21 S HN 0.818 nan 8.310 nan 0.000 0.528 22 N N 2.141 120.835 118.700 -0.011 0.000 2.914 22 N HA 0.327 5.067 4.740 0.000 0.000 0.304 22 N C -1.290 174.216 175.510 -0.007 0.000 1.727 22 N CA -0.473 52.571 53.050 -0.010 0.000 0.986 22 N CB -0.414 38.067 38.487 -0.010 0.000 1.297 22 N HN 0.571 nan 8.380 nan 0.000 0.490 23 I N 0.226 120.793 120.570 -0.005 0.000 2.740 23 I HA 0.353 4.523 4.170 0.000 0.000 0.303 23 I C 0.274 176.389 176.117 -0.003 0.000 1.044 23 I CA -0.648 60.650 61.300 -0.005 0.000 1.064 23 I CB 1.606 39.605 38.000 -0.002 0.000 1.249 23 I HN 0.011 nan 8.210 nan 0.000 0.433 24 T N 4.251 118.803 114.554 -0.004 0.000 2.749 24 T HA 0.484 4.834 4.350 0.000 0.000 0.295 24 T C 0.530 175.228 174.700 -0.003 0.000 0.936 24 T CA -0.432 61.666 62.100 -0.003 0.000 1.060 24 T CB 0.410 69.277 68.868 -0.003 0.000 0.904 24 T HN 0.738 nan 8.240 nan 0.000 0.500 25 R N 3.198 123.696 120.500 -0.003 0.000 2.297 25 R HA 0.647 4.987 4.340 0.000 0.000 0.308 25 R C -0.501 175.796 176.300 -0.006 0.000 1.029 25 R CA -0.547 55.550 56.100 -0.005 0.000 0.929 25 R CB -0.082 30.214 30.300 -0.006 0.000 1.046 25 R HN 0.789 nan 8.270 nan 0.000 0.461 26 L N 3.116 124.335 121.223 -0.007 0.000 2.324 26 L HA 0.672 5.012 4.340 0.000 0.000 0.274 26 L C 0.550 177.415 176.870 -0.008 0.000 1.012 26 L CA -0.832 54.004 54.840 -0.006 0.000 0.859 26 L CB 1.677 43.732 42.059 -0.006 0.000 1.224 26 L HN 0.928 nan 8.230 nan 0.000 0.429 34 L N 1.418 122.667 121.223 0.043 0.000 2.693 34 L HA 0.170 4.510 4.340 0.000 0.000 0.235 34 L C 1.704 178.618 176.870 0.073 0.000 1.127 34 L CA 0.803 55.678 54.840 0.060 0.000 0.914 34 L CB 0.267 42.344 42.059 0.030 0.000 1.193 34 L HN 0.325 nan 8.230 nan 0.000 0.502 35 D N 1.203 121.637 120.400 0.057 0.000 2.106 35 D HA -0.243 4.397 4.640 0.000 0.000 0.191 35 D C 1.033 177.397 176.300 0.106 0.000 0.997 35 D CA 1.522 55.555 54.000 0.055 0.000 0.834 35 D CB 0.210 41.026 40.800 0.027 0.000 0.956 35 D HN 0.071 nan 8.370 nan 0.000 0.448 36 D N -0.957 119.511 120.400 0.114 0.000 3.133 36 D HA -0.009 4.631 4.640 0.000 0.000 0.288 36 D C 1.409 177.837 176.300 0.215 0.000 1.346 36 D CA -0.206 53.877 54.000 0.137 0.000 0.934 36 D CB -0.339 40.464 40.800 0.005 0.000 1.042 36 D HN 0.391 nan 8.370 nan 0.000 0.506 37 H N -0.109 119.030 119.070 0.116 0.000 2.319 37 H HA -0.242 4.314 4.556 0.000 0.000 0.297 37 H C 1.323 176.756 175.328 0.174 0.000 1.097 37 H CA 1.274 57.400 56.048 0.130 0.000 1.285 37 H CB -0.791 29.040 29.762 0.116 0.000 1.368 37 H HN 0.357 nan 8.280 nan 0.000 0.495 38 Y N 2.195 122.092 120.300 -0.672 0.000 2.163 38 Y HA -0.166 4.384 4.550 0.000 0.000 0.288 38 Y C 3.215 179.020 175.900 -0.159 0.000 1.136 38 Y CA 1.818 59.611 58.100 -0.513 0.000 1.147 38 Y CB -0.860 37.303 38.460 -0.495 0.000 0.987 38 Y HN 0.411 nan 8.280 nan 0.000 0.509 39 H N 0.252 119.172 119.070 -0.250 0.000 2.265 39 H HA -0.179 4.377 4.556 0.000 0.000 0.295 39 H C 1.426 176.613 175.328 -0.235 0.000 1.084 39 H CA 2.291 58.182 56.048 -0.262 0.000 1.261 39 H CB -0.448 29.255 29.762 -0.099 0.000 1.360 39 H HN 0.342 nan 8.280 nan 0.000 0.487 40 D N 0.844 121.298 120.400 0.089 0.000 2.133 40 D HA -0.147 4.493 4.640 0.000 0.000 0.195 40 D C 2.705 178.933 176.300 -0.119 0.000 0.997 40 D CA 0.980 55.002 54.000 0.037 0.000 0.840 40 D CB -0.483 40.392 40.800 0.124 0.000 0.947 40 D HN 0.391 nan 8.370 nan 0.000 0.452 41 L N 0.058 121.208 121.223 -0.122 0.000 2.083 41 L HA -0.103 4.237 4.340 0.000 0.000 0.209 41 L C 2.367 179.063 176.870 -0.290 0.000 1.083 41 L CA 0.620 55.410 54.840 -0.083 0.000 0.752 41 L CB -0.185 41.887 42.059 0.021 0.000 0.899 41 L HN 0.055 nan 8.230 nan 0.000 0.433 42 L N -1.440 119.501 121.223 -0.470 0.000 2.418 42 L HA -0.061 4.279 4.340 0.000 0.000 0.218 42 L C 2.136 178.684 176.870 -0.538 0.000 1.125 42 L CA 0.722 55.223 54.840 -0.565 0.000 0.835 42 L CB -0.485 41.208 42.059 -0.610 0.000 0.953 42 L HN 0.204 nan 8.230 nan 0.000 0.454 43 T N -0.910 113.340 114.554 -0.506 0.000 3.051 43 T HA 0.082 4.432 4.350 0.000 0.000 0.255 43 T C 0.979 175.501 174.700 -0.296 0.000 1.085 43 T CA -0.000 61.835 62.100 -0.441 0.000 1.109 43 T CB 0.283 68.815 68.868 -0.559 0.000 0.921 43 T HN -0.109 nan 8.240 nan 0.000 0.488 44 V N 3.269 123.032 119.914 -0.252 0.000 3.096 44 V HA 0.178 4.298 4.120 0.000 0.000 0.306 44 V C 0.832 176.800 176.094 -0.209 0.000 1.088 44 V CA -0.584 61.625 62.300 -0.152 0.000 1.129 44 V CB 1.050 32.842 31.823 -0.052 0.000 1.014 44 V HN 0.559 nan 8.190 nan 0.000 0.486 45 S N 2.259 117.900 115.700 -0.098 0.000 2.585 45 S HA 0.098 4.568 4.470 0.000 0.000 0.273 45 S C 0.561 175.170 174.600 0.016 0.000 1.339 45 S CA -0.311 57.851 58.200 -0.063 0.000 1.028 45 S CB 0.265 63.480 63.200 0.025 0.000 0.906 45 S HN 0.643 nan 8.310 nan 0.000 0.528 46 W N 1.848 123.184 121.300 0.060 0.000 2.317 46 W HA -0.006 4.654 4.660 0.000 0.000 0.318 46 W C -0.866 175.745 176.519 0.155 0.000 1.227 46 W CA 1.655 59.073 57.345 0.122 0.000 1.269 46 W CB -1.796 27.717 29.460 0.088 0.000 1.155 46 W HN 0.609 nan 8.180 nan 0.000 0.484 47 P HA -0.269 nan 4.420 nan 0.000 0.214 47 P C 1.646 179.055 177.300 0.182 0.000 1.172 47 P CA 2.444 65.670 63.100 0.211 0.000 0.925 47 P CB -0.532 31.255 31.700 0.144 0.000 0.793 48 V N -0.907 119.096 119.914 0.148 0.000 2.252 48 V HA -0.278 3.842 4.120 0.000 0.000 0.249 48 V C 2.304 178.480 176.094 0.136 0.000 1.056 48 V CA 2.189 64.556 62.300 0.112 0.000 1.022 48 V CB -1.483 30.387 31.823 0.078 0.000 0.641 48 V HN -0.004 nan 8.190 nan 0.000 0.445 49 F N 0.769 120.728 119.950 0.015 0.000 2.087 49 F HA -0.259 4.268 4.527 0.000 0.000 0.299 49 F C 2.135 177.987 175.800 0.087 0.000 1.100 49 F CA 2.025 60.030 58.000 0.007 0.000 1.226 49 F CB -0.378 38.566 39.000 -0.093 0.000 0.983 49 F HN 0.092 nan 8.300 nan 0.000 0.479 50 I N -0.473 120.170 120.570 0.121 0.000 2.226 50 I HA -0.330 3.840 4.170 0.000 0.000 0.245 50 I C 2.270 178.359 176.117 -0.047 0.000 1.100 50 I CA 1.697 62.996 61.300 -0.000 0.000 1.374 50 I CB -1.186 36.908 38.000 0.156 0.000 1.057 50 I HN 0.167 nan 8.210 nan 0.000 0.413 51 T N 1.757 116.323 114.554 0.019 0.000 2.607 51 T HA -0.203 4.147 4.350 0.000 0.000 0.267 51 T C 2.001 176.696 174.700 -0.008 0.000 1.049 51 T CA 1.499 63.612 62.100 0.021 0.000 1.162 51 T CB -0.511 68.382 68.868 0.042 0.000 0.863 51 T HN 0.233 nan 8.240 nan 0.000 0.424 52 L N 0.201 121.403 121.223 -0.035 0.000 1.997 52 L HA -0.168 4.172 4.340 0.000 0.000 0.216 52 L C 2.584 179.408 176.870 -0.076 0.000 1.074 52 L CA 1.561 56.374 54.840 -0.044 0.000 0.763 52 L CB -0.656 41.369 42.059 -0.056 0.000 0.890 52 L HN 0.307 nan 8.230 nan 0.000 0.434 53 I N -0.654 119.794 120.570 -0.204 0.000 2.091 53 I HA -0.352 3.818 4.170 0.000 0.000 0.239 53 I C 2.546 178.646 176.117 -0.028 0.000 1.061 53 I CA 2.023 63.211 61.300 -0.186 0.000 1.317 53 I CB -0.642 37.138 38.000 -0.367 0.000 1.031 53 I HN 0.363 nan 8.210 nan 0.000 0.401 54 T N 0.614 115.164 114.554 -0.007 0.000 2.570 54 T HA -0.235 4.115 4.350 0.000 0.000 0.266 54 T C 1.887 176.681 174.700 0.157 0.000 1.071 54 T CA 1.742 63.913 62.100 0.118 0.000 1.172 54 T CB -1.240 67.685 68.868 0.094 0.000 0.864 54 T HN 0.613 nan 8.240 nan 0.000 0.421 55 G N 2.037 110.890 108.800 0.087 0.000 2.599 55 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 55 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 55 G C 1.508 176.468 174.900 0.100 0.000 1.193 55 G CA 1.323 46.471 45.100 0.080 0.000 0.778 55 G HN 0.423 nan 8.290 nan 0.000 0.589 56 L N -0.316 120.962 121.223 0.091 0.000 2.013 56 L HA -0.135 4.205 4.340 0.000 0.000 0.212 56 L C 2.453 179.418 176.870 0.159 0.000 1.073 56 L CA 2.073 56.974 54.840 0.102 0.000 0.753 56 L CB -1.218 40.886 42.059 0.075 0.000 0.890 56 L HN 0.375 nan 8.230 nan 0.000 0.432 57 Y N -0.042 120.272 120.300 0.024 0.000 2.049 57 Y HA -0.279 4.271 4.550 0.000 0.000 0.277 57 Y C 2.379 178.320 175.900 0.068 0.000 1.143 57 Y CA 2.230 60.345 58.100 0.024 0.000 1.115 57 Y CB -0.785 37.679 38.460 0.007 0.000 0.975 57 Y HN 0.205 nan 8.280 nan 0.000 0.487 58 L N -1.048 120.165 121.223 -0.016 0.000 1.956 58 L HA -0.304 4.036 4.340 0.000 0.000 0.216 58 L C 2.414 179.357 176.870 0.121 0.000 1.073 58 L CA 1.830 56.678 54.840 0.013 0.000 0.762 58 L CB -1.469 40.644 42.059 0.090 0.000 0.889 58 L HN 0.146 nan 8.230 nan 0.000 0.433 59 V N 0.465 120.445 119.914 0.109 0.000 2.223 59 V HA -0.428 3.692 4.120 0.000 0.000 0.253 59 V C 2.821 178.998 176.094 0.139 0.000 1.061 59 V CA 3.048 65.418 62.300 0.116 0.000 1.035 59 V CB -1.402 30.474 31.823 0.088 0.000 0.653 59 V HN 0.793 nan 8.190 nan 0.000 0.454 60 T N -1.253 113.376 114.554 0.124 0.000 2.699 60 T HA -0.303 4.047 4.350 0.000 0.000 0.268 60 T C 1.733 176.563 174.700 0.218 0.000 1.036 60 T CA 2.105 64.306 62.100 0.170 0.000 1.147 60 T CB -0.663 68.314 68.868 0.181 0.000 0.862 60 T HN 0.492 nan 8.240 nan 0.000 0.446 61 N N 1.875 120.615 118.700 0.065 0.000 2.120 61 N HA -0.020 4.720 4.740 0.000 0.000 0.188 61 N C 2.379 177.987 175.510 0.162 0.000 1.024 61 N CA 1.536 54.549 53.050 -0.061 0.000 0.852 61 N CB -0.705 37.439 38.487 -0.572 0.000 1.003 61 N HN 0.661 nan 8.380 nan 0.000 0.424 62 A N 1.863 124.916 122.820 0.389 0.000 1.873 62 A HA -0.132 4.188 4.320 0.000 0.000 0.218 62 A C 2.454 180.281 177.584 0.405 0.000 1.193 62 A CA 1.117 53.498 52.037 0.573 0.000 0.629 62 A CB -0.947 18.359 19.000 0.510 0.000 0.826 62 A HN 0.216 nan 8.150 nan 0.000 0.447 63 L N -2.263 119.108 121.223 0.246 0.000 1.990 63 L HA -0.238 4.102 4.340 0.000 0.000 0.213 63 L C 2.574 179.485 176.870 0.070 0.000 1.072 63 L CA 1.855 56.765 54.840 0.116 0.000 0.755 63 L CB -0.637 41.443 42.059 0.035 0.000 0.889 63 L HN 0.420 nan 8.230 nan 0.000 0.432 64 F N -0.227 119.750 119.950 0.045 0.000 2.069 64 F HA -0.296 4.231 4.527 0.000 0.000 0.298 64 F C 2.602 178.448 175.800 0.078 0.000 1.113 64 F CA 1.493 59.485 58.000 -0.014 0.000 1.214 64 F CB -0.670 38.319 39.000 -0.019 0.000 0.978 64 F HN 0.050 nan 8.300 nan 0.000 0.474 65 A N 0.170 123.219 122.820 0.382 0.000 1.881 65 A HA -0.270 4.050 4.320 0.000 0.000 0.219 65 A C 2.072 179.872 177.584 0.361 0.000 1.215 65 A CA 2.150 54.415 52.037 0.380 0.000 0.648 65 A CB -1.256 17.817 19.000 0.122 0.000 0.832 65 A HN 0.294 nan 8.150 nan 0.000 0.455 66 L N -0.472 120.950 121.223 0.332 0.000 2.013 66 L HA -0.229 4.111 4.340 0.000 0.000 0.212 66 L C 3.071 180.000 176.870 0.099 0.000 1.073 66 L CA 2.177 57.149 54.840 0.220 0.000 0.753 66 L CB -1.183 40.963 42.059 0.145 0.000 0.890 66 L HN 0.453 nan 8.230 nan 0.000 0.432 67 A N -1.512 121.299 122.820 -0.016 0.000 1.903 67 A HA -0.299 4.021 4.320 0.000 0.000 0.219 67 A C 2.259 179.790 177.584 -0.089 0.000 1.191 67 A CA 2.152 54.101 52.037 -0.146 0.000 0.638 67 A CB -1.099 17.680 19.000 -0.369 0.000 0.823 67 A HN 0.477 nan 8.150 nan 0.000 0.451 68 Y N -0.238 120.140 120.300 0.130 0.000 2.114 68 Y HA -0.167 4.383 4.550 0.000 0.000 0.284 68 Y C 2.385 178.344 175.900 0.099 0.000 1.143 68 Y CA 1.450 59.633 58.100 0.138 0.000 1.135 68 Y CB -0.367 38.213 38.460 0.200 0.000 0.980 68 Y HN 0.165 nan 8.280 nan 0.000 0.499 69 L N -0.643 120.742 121.223 0.269 0.000 2.079 69 L HA -0.288 4.052 4.340 0.000 0.000 0.210 69 L C 2.706 179.651 176.870 0.125 0.000 1.081 69 L CA 1.051 56.002 54.840 0.184 0.000 0.752 69 L CB -0.931 41.244 42.059 0.193 0.000 0.896 69 L HN 0.283 nan 8.230 nan 0.000 0.433 70 A N -0.640 122.240 122.820 0.100 0.000 1.940 70 A HA -0.244 4.076 4.320 0.000 0.000 0.219 70 A C 2.405 180.019 177.584 0.050 0.000 1.176 70 A CA 1.969 54.038 52.037 0.054 0.000 0.631 70 A CB -1.094 17.917 19.000 0.019 0.000 0.814 70 A HN 0.562 nan 8.150 nan 0.000 0.446 71 C N -1.658 117.681 119.300 0.065 0.000 2.425 71 C HA 0.371 4.831 4.460 0.000 0.000 0.277 71 C C 1.574 176.604 174.990 0.065 0.000 1.280 71 C CA 0.575 59.632 59.018 0.064 0.000 1.744 71 C CB -1.589 26.205 27.740 0.090 0.000 1.989 71 C HN 1.400 nan 8.230 nan 0.000 0.491 72 G N 1.049 109.898 108.800 0.081 0.000 3.383 72 G HA2 0.101 4.061 3.960 0.000 0.000 0.685 72 G HA3 0.101 4.061 3.960 0.000 0.000 0.685 72 G C -0.558 174.373 174.900 0.051 0.000 1.104 72 G CA -0.166 44.972 45.100 0.063 0.000 0.957 72 G HN 0.396 nan 8.290 nan 0.000 0.461 73 D N -0.889 119.538 120.400 0.044 0.000 2.689 73 D HA -0.207 4.433 4.640 0.000 0.000 0.237 73 D C 1.583 177.882 176.300 -0.002 0.000 1.148 73 D CA 1.755 55.763 54.000 0.013 0.000 0.656 73 D CB -1.418 39.388 40.800 0.010 0.000 1.050 73 D HN 1.550 nan 8.370 nan 0.000 0.426 74 V N -2.196 117.720 119.914 0.004 0.000 3.444 74 V HA 0.306 4.426 4.120 0.000 0.000 0.308 74 V C 0.952 176.974 176.094 -0.120 0.000 1.371 74 V CA -0.166 62.128 62.300 -0.009 0.000 1.141 74 V CB -0.024 31.844 31.823 0.075 0.000 1.037 74 V HN 0.224 nan 8.190 nan 0.000 0.433 75 I N 0.992 121.434 120.570 -0.213 0.000 2.418 75 I HA 0.454 4.624 4.170 0.000 0.000 0.287 75 I C 0.142 176.091 176.117 -0.280 0.000 1.008 75 I CA -0.722 60.329 61.300 -0.416 0.000 1.104 75 I CB 1.955 39.483 38.000 -0.788 0.000 1.264 75 I HN 0.011 nan 8.210 nan 0.000 0.438 76 E N 6.096 126.151 120.200 -0.241 0.000 2.534 76 E HA -0.106 4.244 4.350 0.000 0.000 0.264 76 E C 0.433 176.948 176.600 -0.142 0.000 0.981 76 E CA 0.950 57.261 56.400 -0.148 0.000 0.948 76 E CB 0.161 29.794 29.700 -0.112 0.000 0.934 76 E HN 0.538 nan 8.360 nan 0.000 0.459 77 N N 0.468 119.115 118.700 -0.088 0.000 2.693 77 N HA -0.252 4.488 4.740 0.000 0.000 0.249 77 N C -1.312 174.159 175.510 -0.066 0.000 1.119 77 N CA 1.061 54.072 53.050 -0.065 0.000 0.717 77 N CB -1.213 37.243 38.487 -0.052 0.000 1.071 77 N HN 0.443 nan 8.380 nan 0.000 0.555 78 A N 0.604 123.375 122.820 -0.081 0.000 2.304 78 A HA 0.507 4.827 4.320 0.000 0.000 0.323 78 A C 0.591 178.161 177.584 -0.023 0.000 1.195 78 A CA -0.573 51.429 52.037 -0.059 0.000 0.826 78 A CB 0.890 19.828 19.000 -0.104 0.000 1.184 78 A HN 0.214 nan 8.150 nan 0.000 0.496 79 R N 2.321 122.824 120.500 0.004 0.000 2.538 79 R HA 0.123 4.463 4.340 0.000 0.000 0.282 79 R C -2.400 173.914 176.300 0.023 0.000 1.009 79 R CA -0.914 55.196 56.100 0.017 0.000 1.063 79 R CB -0.216 30.104 30.300 0.033 0.000 0.945 79 R HN 0.441 nan 8.270 nan 0.000 0.414 80 P HA -0.076 nan 4.420 nan 0.000 0.262 80 P C 0.339 177.665 177.300 0.043 0.000 1.182 80 P CA 0.772 63.887 63.100 0.024 0.000 0.761 80 P CB 0.505 32.217 31.700 0.019 0.000 0.795 81 G N 2.511 111.343 108.800 0.054 0.000 2.422 81 G HA2 -0.232 3.728 3.960 0.000 0.000 0.301 81 G HA3 -0.232 3.728 3.960 0.000 0.000 0.301 81 G C 0.191 175.151 174.900 0.100 0.000 0.981 81 G CA 0.534 45.680 45.100 0.077 0.000 0.994 81 G HN 0.767 nan 8.290 nan 0.000 0.514 82 S N -0.911 114.854 115.700 0.109 0.000 2.474 82 S HA 0.592 5.062 4.470 0.000 0.000 0.321 82 S C 0.880 175.599 174.600 0.198 0.000 1.080 82 S CA -0.160 58.126 58.200 0.143 0.000 1.106 82 S CB 1.370 64.637 63.200 0.111 0.000 0.984 82 S HN 0.781 nan 8.310 nan 0.000 0.464 83 F N 4.762 124.763 119.950 0.086 0.000 2.126 83 F HA -0.056 4.471 4.527 0.000 0.000 0.299 83 F C 2.171 178.059 175.800 0.147 0.000 1.096 83 F CA 2.320 60.383 58.000 0.106 0.000 1.255 83 F CB -0.970 38.062 39.000 0.054 0.000 0.997 83 F HN 0.690 nan 8.300 nan 0.000 0.479 84 T N 0.432 115.054 114.554 0.115 0.000 2.580 84 T HA -0.257 4.093 4.350 0.000 0.000 0.265 84 T C 1.407 176.217 174.700 0.183 0.000 1.063 84 T CA 1.909 64.061 62.100 0.086 0.000 1.170 84 T CB -0.687 68.335 68.868 0.256 0.000 0.863 84 T HN 0.234 nan 8.240 nan 0.000 0.418 85 D N 1.459 121.979 120.400 0.200 0.000 2.126 85 D HA -0.128 4.512 4.640 0.000 0.000 0.190 85 D C 2.344 178.737 176.300 0.156 0.000 1.001 85 D CA 1.573 55.687 54.000 0.190 0.000 0.841 85 D CB -0.712 40.148 40.800 0.099 0.000 0.949 85 D HN 0.434 nan 8.370 nan 0.000 0.446 86 A N 0.042 122.907 122.820 0.074 0.000 1.883 86 A HA -0.189 4.131 4.320 0.000 0.000 0.217 86 A C 2.164 179.770 177.584 0.037 0.000 1.186 86 A CA 1.525 53.614 52.037 0.087 0.000 0.624 86 A CB -1.142 17.928 19.000 0.117 0.000 0.822 86 A HN 0.293 nan 8.150 nan 0.000 0.444 87 F N -0.357 119.348 119.950 -0.407 0.000 2.046 87 F HA -0.210 4.317 4.527 0.000 0.000 0.297 87 F C 2.018 177.632 175.800 -0.311 0.000 1.123 87 F CA 2.111 59.783 58.000 -0.546 0.000 1.199 87 F CB -0.564 37.831 39.000 -1.009 0.000 0.972 87 F HN 0.223 nan 8.300 nan 0.000 0.474 88 F N -0.822 119.122 119.950 -0.010 0.000 2.161 88 F HA -0.209 4.318 4.527 0.000 0.000 0.300 88 F C 2.282 178.028 175.800 -0.090 0.000 1.089 88 F CA 1.379 59.344 58.000 -0.059 0.000 1.282 88 F CB -0.839 38.222 39.000 0.103 0.000 1.010 88 F HN 0.132 nan 8.300 nan 0.000 0.485 89 F N 0.670 120.626 119.950 0.010 0.000 2.095 89 F HA -0.275 4.252 4.527 0.000 0.000 0.298 89 F C 2.705 178.397 175.800 -0.180 0.000 1.104 89 F CA 1.632 59.575 58.000 -0.095 0.000 1.232 89 F CB -1.132 37.762 39.000 -0.177 0.000 0.987 89 F HN -0.045 nan 8.300 nan 0.000 0.475 90 S N 0.050 115.525 115.700 -0.376 0.000 2.370 90 S HA -0.187 4.283 4.470 0.000 0.000 0.226 90 S C 2.317 176.607 174.600 -0.516 0.000 1.033 90 S CA 2.175 60.104 58.200 -0.452 0.000 1.011 90 S CB -1.268 61.810 63.200 -0.204 0.000 0.852 90 S HN 0.473 nan 8.310 nan 0.000 0.457 91 V N 0.905 120.501 119.914 -0.529 0.000 2.270 91 V HA -0.159 3.961 4.120 0.000 0.000 0.245 91 V C 2.379 178.299 176.094 -0.289 0.000 1.043 91 V CA 2.045 64.096 62.300 -0.414 0.000 1.014 91 V CB -1.488 30.099 31.823 -0.394 0.000 0.645 91 V HN 0.632 nan 8.190 nan 0.000 0.447 92 Q N 0.075 119.722 119.800 -0.255 0.000 2.197 92 Q HA -0.210 4.130 4.340 0.000 0.000 0.207 92 Q C 2.343 178.144 176.000 -0.331 0.000 0.984 92 Q CA 2.228 57.878 55.803 -0.256 0.000 0.869 92 Q CB -0.700 27.949 28.738 -0.149 0.000 0.906 92 Q HN 0.728 nan 8.270 nan 0.000 0.426 93 T N 0.721 114.980 114.554 -0.492 0.000 2.770 93 T HA -0.030 4.320 4.350 0.000 0.000 0.258 93 T C 1.669 176.161 174.700 -0.347 0.000 1.039 93 T CA 0.837 62.640 62.100 -0.495 0.000 1.143 93 T CB -0.065 68.334 68.868 -0.782 0.000 0.866 93 T HN 0.270 nan 8.240 nan 0.000 0.428 94 M N 0.373 119.759 119.600 -0.356 0.000 2.319 94 M HA 0.135 4.615 4.480 0.000 0.000 0.265 94 M C 1.941 178.139 176.300 -0.171 0.000 1.068 94 M CA 1.302 56.432 55.300 -0.284 0.000 1.118 94 M CB -0.136 32.272 32.600 -0.320 0.000 1.395 94 M HN 0.275 nan 8.290 nan 0.000 0.435 95 A N 0.110 122.840 122.820 -0.150 0.000 2.251 95 A HA 0.070 4.391 4.320 0.000 0.000 0.209 95 A C 1.204 178.706 177.584 -0.136 0.000 1.187 95 A CA 1.106 53.078 52.037 -0.108 0.000 0.823 95 A CB -0.879 18.077 19.000 -0.073 0.000 0.846 95 A HN 0.803 nan 8.150 nan 0.000 0.486 96 T N -2.548 111.906 114.554 -0.166 0.000 4.146 96 T HA -0.238 4.112 4.350 0.000 0.000 0.336 96 T C 0.813 175.412 174.700 -0.168 0.000 0.762 96 T CA 1.404 63.412 62.100 -0.154 0.000 1.914 96 T CB -2.927 65.874 68.868 -0.112 0.000 1.897 96 T HN 0.521 nan 8.240 nan 0.000 0.862 97 I N 0.964 121.393 120.570 -0.235 0.000 2.202 97 I HA 0.200 4.371 4.170 0.000 0.000 0.242 97 I C 2.391 178.335 176.117 -0.289 0.000 1.091 97 I CA 0.863 61.965 61.300 -0.331 0.000 1.368 97 I CB -1.004 36.650 38.000 -0.577 0.000 1.058 97 I HN 0.844 nan 8.210 nan 0.000 0.410 98 G N 0.519 109.167 108.800 -0.253 0.000 2.359 98 G HA2 -0.291 3.669 3.960 0.000 0.000 0.298 98 G HA3 -0.291 3.669 3.960 0.000 0.000 0.298 98 G C 0.338 175.222 174.900 -0.028 0.000 1.030 98 G CA 0.338 45.371 45.100 -0.113 0.000 1.149 98 G HN 0.422 nan 8.290 nan 0.000 0.512 99 Y N -0.327 119.977 120.300 0.008 0.000 2.030 99 Y HA 0.018 4.568 4.550 0.000 0.000 0.274 99 Y C 2.717 178.626 175.900 0.016 0.000 1.153 99 Y CA 1.778 59.884 58.100 0.009 0.000 1.115 99 Y CB 0.088 38.554 38.460 0.010 0.000 0.969 99 Y HN 1.111 nan 8.280 nan 0.000 0.488 100 G N -2.232 106.698 108.800 0.215 0.000 2.273 100 G HA2 -0.166 3.794 3.960 0.000 0.000 0.162 100 G HA3 -0.166 3.794 3.960 0.000 0.000 0.162 100 G C 1.054 176.002 174.900 0.081 0.000 1.006 100 G CA 0.112 45.285 45.100 0.122 0.000 0.704 100 G HN 0.067 nan 8.290 nan 0.000 0.487 101 K N 0.242 120.692 120.400 0.083 0.000 1.980 101 K HA 0.204 4.524 4.320 0.000 0.000 0.208 101 K C 1.399 178.003 176.600 0.006 0.000 1.043 101 K CA 0.680 56.984 56.287 0.028 0.000 0.938 101 K CB -0.569 31.938 32.500 0.011 0.000 0.724 101 K HN 0.484 nan 8.250 nan 0.000 0.438 102 L N 2.301 123.543 121.223 0.032 0.000 2.367 102 L HA 0.306 4.646 4.340 0.000 0.000 0.275 102 L C 0.210 177.037 176.870 -0.072 0.000 1.129 102 L CA -0.051 54.731 54.840 -0.097 0.000 0.839 102 L CB 0.287 42.316 42.059 -0.049 0.000 1.133 102 L HN 0.060 nan 8.230 nan 0.000 0.453 103 I N 3.567 123.987 120.570 -0.250 0.000 2.894 103 I HA 0.413 4.583 4.170 0.000 0.000 0.302 103 I C -2.349 173.626 176.117 -0.236 0.000 1.188 103 I CA -2.199 59.041 61.300 -0.100 0.000 1.014 103 I CB 2.892 40.873 38.000 -0.032 0.000 1.242 103 I HN 0.392 nan 8.210 nan 0.000 0.430 104 P HA 0.247 nan 4.420 nan 0.000 0.269 104 P C -0.976 176.308 177.300 -0.026 0.000 1.215 104 P CA 0.234 63.326 63.100 -0.013 0.000 0.780 104 P CB 0.947 32.731 31.700 0.139 0.000 0.898 105 I N 0.872 121.435 120.570 -0.012 0.000 2.500 105 I HA 0.517 4.687 4.170 0.000 0.000 0.286 105 I C 0.448 176.584 176.117 0.032 0.000 1.063 105 I CA -0.200 61.100 61.300 -0.000 0.000 1.062 105 I CB 1.562 39.548 38.000 -0.025 0.000 1.223 105 I HN 0.671 nan 8.210 nan 0.000 0.435 106 G N 6.658 115.479 108.800 0.035 0.000 2.781 106 G HA2 -0.141 3.819 3.960 0.000 0.000 0.683 106 G HA3 -0.141 3.819 3.960 0.000 0.000 0.683 106 G C -2.636 172.298 174.900 0.057 0.000 1.390 106 G CA -0.924 44.200 45.100 0.040 0.000 0.850 106 G HN 0.448 nan 8.290 nan 0.000 0.557 107 P HA -0.055 nan 4.420 nan 0.000 0.215 107 P C 2.404 179.745 177.300 0.068 0.000 1.157 107 P CA 1.615 64.746 63.100 0.053 0.000 0.868 107 P CB 0.004 31.727 31.700 0.038 0.000 0.788 108 L N -0.969 120.294 121.223 0.067 0.000 1.989 108 L HA -0.220 4.121 4.340 0.000 0.000 0.211 108 L C 2.543 179.489 176.870 0.127 0.000 1.071 108 L CA 1.874 56.758 54.840 0.074 0.000 0.749 108 L CB -1.573 40.522 42.059 0.060 0.000 0.890 108 L HN -0.039 nan 8.230 nan 0.000 0.431 109 A N 0.718 123.638 122.820 0.166 0.000 1.859 109 A HA -0.257 4.063 4.320 0.000 0.000 0.217 109 A C 2.099 179.874 177.584 0.319 0.000 1.198 109 A CA 2.304 54.517 52.037 0.293 0.000 0.629 109 A CB -0.787 18.332 19.000 0.199 0.000 0.830 109 A HN 0.525 nan 8.150 nan 0.000 0.446 110 N N -0.658 118.161 118.700 0.198 0.000 2.188 110 N HA -0.105 4.635 4.740 0.000 0.000 0.184 110 N C 1.772 177.374 175.510 0.154 0.000 1.018 110 N CA 1.820 54.975 53.050 0.174 0.000 0.858 110 N CB -0.668 37.886 38.487 0.112 0.000 0.989 110 N HN 0.541 nan 8.380 nan 0.000 0.426 111 T N 2.650 117.277 114.554 0.122 0.000 2.684 111 T HA -0.080 4.270 4.350 0.000 0.000 0.267 111 T C 2.181 176.952 174.700 0.118 0.000 1.036 111 T CA 0.717 62.873 62.100 0.094 0.000 1.148 111 T CB -0.409 68.497 68.868 0.064 0.000 0.863 111 T HN 0.158 nan 8.240 nan 0.000 0.436 112 L N 0.740 122.043 121.223 0.134 0.000 2.129 112 L HA -0.145 4.195 4.340 0.000 0.000 0.212 112 L C 2.615 179.641 176.870 0.260 0.000 1.087 112 L CA 0.942 55.869 54.840 0.144 0.000 0.757 112 L CB -0.652 41.363 42.059 -0.074 0.000 0.896 112 L HN 0.191 nan 8.230 nan 0.000 0.434 113 V N -0.424 119.660 119.914 0.284 0.000 2.244 113 V HA -0.297 3.823 4.120 0.000 0.000 0.244 113 V C 2.683 178.827 176.094 0.083 0.000 1.042 113 V CA 2.396 64.821 62.300 0.208 0.000 1.006 113 V CB -0.914 31.025 31.823 0.194 0.000 0.641 113 V HN 0.667 nan 8.190 nan 0.000 0.446 114 T N -1.633 112.972 114.554 0.085 0.000 3.051 114 T HA -0.129 4.221 4.350 0.000 0.000 0.269 114 T C 1.732 176.458 174.700 0.044 0.000 1.127 114 T CA 1.517 63.645 62.100 0.046 0.000 1.107 114 T CB -0.208 68.688 68.868 0.047 0.000 0.898 114 T HN 0.261 nan 8.240 nan 0.000 0.517 115 L N 0.441 121.715 121.223 0.085 0.000 2.102 115 L HA 0.306 4.646 4.340 0.000 0.000 0.202 115 L C 2.682 179.607 176.870 0.092 0.000 1.076 115 L CA 1.581 56.494 54.840 0.122 0.000 0.761 115 L CB -0.477 41.703 42.059 0.202 0.000 0.921 115 L HN 0.296 nan 8.230 nan 0.000 0.444 116 E N -0.421 119.762 120.200 -0.027 0.000 2.023 116 E HA -0.291 4.059 4.350 0.000 0.000 0.196 116 E C 2.141 178.582 176.600 -0.264 0.000 1.003 116 E CA 1.495 57.601 56.400 -0.490 0.000 0.809 116 E CB -0.252 28.976 29.700 -0.786 0.000 0.755 116 E HN 0.538 nan 8.360 nan 0.000 0.449 117 A N 1.128 123.847 122.820 -0.168 0.000 1.882 117 A HA -0.296 4.024 4.320 0.000 0.000 0.220 117 A C 2.266 179.801 177.584 -0.081 0.000 1.253 117 A CA 2.218 54.184 52.037 -0.118 0.000 0.664 117 A CB -1.273 17.684 19.000 -0.071 0.000 0.838 117 A HN 0.461 nan 8.150 nan 0.000 0.460 118 L N -0.703 120.495 121.223 -0.041 0.000 2.079 118 L HA -0.188 4.152 4.340 0.000 0.000 0.210 118 L C 2.484 179.345 176.870 -0.015 0.000 1.081 118 L CA 2.456 57.287 54.840 -0.016 0.000 0.752 118 L CB -0.738 41.326 42.059 0.009 0.000 0.896 118 L HN 0.485 nan 8.230 nan 0.000 0.433 119 C N 0.310 119.600 119.300 -0.017 0.000 2.429 119 C HA -0.072 4.388 4.460 0.000 0.000 0.277 119 C C 2.798 177.772 174.990 -0.026 0.000 1.262 119 C CA 0.812 59.833 59.018 0.006 0.000 1.733 119 C CB -1.827 25.933 27.740 0.033 0.000 2.010 119 C HN 0.809 nan 8.230 nan 0.000 0.483 120 G N 0.129 108.881 108.800 -0.081 0.000 2.433 120 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 120 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 120 G C 1.544 176.420 174.900 -0.041 0.000 1.186 120 G CA 0.897 45.956 45.100 -0.069 0.000 0.779 120 G HN 0.386 nan 8.290 nan 0.000 0.543 121 M N 0.348 119.923 119.600 -0.042 0.000 2.159 121 M HA 0.083 4.564 4.480 0.000 0.000 0.263 121 M C 2.656 178.949 176.300 -0.012 0.000 1.063 121 M CA 0.851 56.133 55.300 -0.029 0.000 1.110 121 M CB -1.120 31.461 32.600 -0.031 0.000 1.374 121 M HN 0.176 nan 8.290 nan 0.000 0.411 122 L N -0.241 120.980 121.223 -0.002 0.000 2.079 122 L HA -0.149 4.191 4.340 0.000 0.000 0.210 122 L C 2.717 179.599 176.870 0.020 0.000 1.081 122 L CA 1.450 56.297 54.840 0.012 0.000 0.752 122 L CB -1.488 40.584 42.059 0.022 0.000 0.896 122 L HN 0.386 nan 8.230 nan 0.000 0.433 123 G N 0.236 109.047 108.800 0.018 0.000 2.418 123 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 123 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 123 G C 1.610 176.518 174.900 0.013 0.000 1.158 123 G CA 0.676 45.791 45.100 0.025 0.000 0.771 123 G HN 0.235 nan 8.290 nan 0.000 0.545 124 L N 1.225 122.445 121.223 -0.005 0.000 2.046 124 L HA 0.114 4.454 4.340 0.000 0.000 0.208 124 L C 3.079 179.957 176.870 0.014 0.000 1.077 124 L CA 2.128 56.962 54.840 -0.010 0.000 0.747 124 L CB -0.501 41.542 42.059 -0.025 0.000 0.896 124 L HN 0.230 nan 8.230 nan 0.000 0.432 125 A N -1.290 121.539 122.820 0.015 0.000 1.902 125 A HA -0.144 4.176 4.320 0.000 0.000 0.217 125 A C 2.239 179.849 177.584 0.043 0.000 1.181 125 A CA 1.979 54.029 52.037 0.022 0.000 0.623 125 A CB -1.028 17.981 19.000 0.014 0.000 0.818 125 A HN 0.302 nan 8.150 nan 0.000 0.443 126 V N -0.277 119.669 119.914 0.054 0.000 2.358 126 V HA -0.192 3.928 4.120 0.000 0.000 0.246 126 V C 3.040 179.205 176.094 0.119 0.000 1.047 126 V CA 1.777 64.127 62.300 0.083 0.000 1.035 126 V CB -1.192 30.681 31.823 0.083 0.000 0.658 126 V HN 0.614 nan 8.190 nan 0.000 0.452 127 A N 0.207 123.087 122.820 0.100 0.000 1.858 127 A HA -0.150 4.170 4.320 0.000 0.000 0.216 127 A C 2.471 180.166 177.584 0.184 0.000 1.190 127 A CA 2.250 54.369 52.037 0.137 0.000 0.617 127 A CB -1.004 18.031 19.000 0.059 0.000 0.827 127 A HN 0.564 nan 8.150 nan 0.000 0.443 128 A N 0.076 122.968 122.820 0.121 0.000 1.859 128 A HA -0.221 4.099 4.320 0.000 0.000 0.218 128 A C 2.469 180.158 177.584 0.176 0.000 1.209 128 A CA 2.861 54.972 52.037 0.124 0.000 0.639 128 A CB -1.336 17.706 19.000 0.070 0.000 0.835 128 A HN 0.636 nan 8.150 nan 0.000 0.450 129 S N 0.246 116.032 115.700 0.143 0.000 2.365 129 S HA -0.201 4.269 4.470 0.000 0.000 0.225 129 S C 1.859 176.601 174.600 0.237 0.000 1.039 129 S CA 1.690 59.985 58.200 0.158 0.000 1.033 129 S CB -0.766 62.498 63.200 0.106 0.000 0.887 129 S HN 0.461 nan 8.310 nan 0.000 0.447 130 L N 1.404 122.769 121.223 0.238 0.000 1.956 130 L HA -0.164 4.176 4.340 0.000 0.000 0.216 130 L C 2.474 179.441 176.870 0.161 0.000 1.073 130 L CA 1.189 56.160 54.840 0.218 0.000 0.762 130 L CB -0.857 41.413 42.059 0.351 0.000 0.889 130 L HN 0.264 nan 8.230 nan 0.000 0.433 131 I N -0.528 120.215 120.570 0.288 0.000 2.074 131 I HA -0.438 3.732 4.170 0.000 0.000 0.238 131 I C 2.592 178.890 176.117 0.302 0.000 1.037 131 I CA 2.301 63.789 61.300 0.313 0.000 1.301 131 I CB -1.340 36.830 38.000 0.283 0.000 1.016 131 I HN 0.344 nan 8.210 nan 0.000 0.400 132 Y N 1.785 122.183 120.300 0.164 0.000 2.165 132 Y HA -0.232 4.318 4.550 0.000 0.000 0.286 132 Y C 2.643 178.637 175.900 0.158 0.000 1.155 132 Y CA 2.145 60.351 58.100 0.176 0.000 1.164 132 Y CB -0.224 38.309 38.460 0.121 0.000 0.978 132 Y HN 0.150 nan 8.280 nan 0.000 0.513 133 A N 1.538 124.597 122.820 0.400 0.000 1.883 133 A HA -0.245 4.075 4.320 0.000 0.000 0.217 133 A C 2.259 179.841 177.584 -0.003 0.000 1.186 133 A CA 2.198 54.374 52.037 0.231 0.000 0.624 133 A CB -0.704 18.425 19.000 0.216 0.000 0.822 133 A HN 0.666 nan 8.150 nan 0.000 0.444 134 R N -2.394 118.066 120.500 -0.066 0.000 2.115 134 R HA 0.034 4.374 4.340 0.000 0.000 0.226 134 R C 1.952 178.276 176.300 0.039 0.000 1.100 134 R CA 1.313 57.304 56.100 -0.182 0.000 0.980 134 R CB -0.567 29.389 30.300 -0.574 0.000 0.875 134 R HN 0.439 nan 8.270 nan 0.000 0.445 135 F N 3.313 123.269 119.950 0.010 0.000 2.206 135 F HA -0.034 4.493 4.527 0.000 0.000 0.298 135 F C 1.086 176.791 175.800 -0.160 0.000 1.090 135 F CA 1.237 59.259 58.000 0.038 0.000 1.323 135 F CB 0.042 39.054 39.000 0.020 0.000 1.028 135 F HN -0.057 nan 8.300 nan 0.000 0.492 136 T N 0.202 114.584 114.554 -0.287 0.000 4.058 136 T HA 0.330 4.680 4.350 0.000 0.000 0.252 136 T C -0.039 174.464 174.700 -0.327 0.000 1.264 136 T CA -0.494 61.354 62.100 -0.420 0.000 1.094 136 T CB -0.880 67.583 68.868 -0.675 0.000 1.316 136 T HN 0.131 nan 8.240 nan 0.000 0.872 137 R N 2.160 122.450 120.500 -0.350 0.000 2.310 137 R HA 0.447 4.787 4.340 0.000 0.000 0.316 137 R C -2.624 173.406 176.300 -0.450 0.000 1.004 137 R CA -1.651 54.261 56.100 -0.312 0.000 0.900 137 R CB 0.819 30.982 30.300 -0.227 0.000 1.152 137 R HN 0.343 nan 8.270 nan 0.000 0.513 138 P HA 0.164 nan 4.420 nan 0.000 0.274 138 P C -0.650 176.295 177.300 -0.592 0.000 1.256 138 P CA -0.422 62.027 63.100 -1.085 0.000 0.795 138 P CB 0.802 31.711 31.700 -1.318 0.000 1.038 139 T N -2.789 111.472 114.554 -0.488 0.000 2.937 139 T HA 0.671 5.021 4.350 0.000 0.000 0.297 139 T C -0.316 174.401 174.700 0.028 0.000 0.991 139 T CA -0.938 61.055 62.100 -0.177 0.000 0.990 139 T CB 1.082 69.870 68.868 -0.133 0.000 0.991 139 T HN 0.481 nan 8.240 nan 0.000 0.440 140 A N 2.046 124.939 122.820 0.121 0.000 2.566 140 A HA 0.488 4.808 4.320 0.000 0.000 0.245 140 A C 1.450 179.135 177.584 0.169 0.000 1.056 140 A CA 0.107 52.314 52.037 0.283 0.000 0.757 140 A CB -0.419 18.770 19.000 0.315 0.000 0.979 140 A HN 1.380 nan 8.150 nan 0.000 0.508 141 G N 2.214 111.141 108.800 0.211 0.000 3.318 141 G HA2 0.363 4.323 3.960 0.000 0.000 0.230 141 G HA3 0.363 4.323 3.960 0.000 0.000 0.230 141 G C 0.155 175.038 174.900 -0.027 0.000 1.317 141 G CA 0.015 45.165 45.100 0.082 0.000 1.197 141 G HN 0.628 nan 8.290 nan 0.000 0.514 142 V N 0.735 120.608 119.914 -0.068 0.000 2.465 142 V HA 0.419 4.539 4.120 0.000 0.000 0.279 142 V C -0.051 175.902 176.094 -0.236 0.000 1.045 142 V CA -0.896 61.257 62.300 -0.245 0.000 0.938 142 V CB 1.601 33.123 31.823 -0.502 0.000 0.986 142 V HN 0.242 nan 8.190 nan 0.000 0.467 143 L N 5.474 126.505 121.223 -0.319 0.000 2.322 143 L HA 0.676 5.016 4.340 0.000 0.000 0.281 143 L C -0.975 175.775 176.870 -0.200 0.000 1.014 143 L CA 0.113 54.842 54.840 -0.186 0.000 0.815 143 L CB 1.237 43.145 42.059 -0.252 0.000 1.247 143 L HN 0.435 nan 8.230 nan 0.000 0.421 144 F N 2.486 122.438 119.950 0.002 0.000 2.420 144 F HA 0.442 4.969 4.527 0.000 0.000 0.342 144 F C 0.792 176.718 175.800 0.210 0.000 1.113 144 F CA -0.533 57.459 58.000 -0.013 0.000 1.059 144 F CB 1.448 40.151 39.000 -0.494 0.000 1.128 144 F HN 0.604 nan 8.300 nan 0.000 0.475 145 S N 0.587 116.453 115.700 0.277 0.000 2.626 145 S HA -0.053 4.417 4.470 0.000 0.000 0.303 145 S C 1.218 176.094 174.600 0.460 0.000 1.256 145 S CA -0.108 58.125 58.200 0.055 0.000 1.069 145 S CB 0.547 63.532 63.200 -0.358 0.000 0.807 145 S HN 0.813 nan 8.310 nan 0.000 0.500 146 S N 2.664 118.740 115.700 0.627 0.000 2.440 146 S HA -0.048 4.422 4.470 0.000 0.000 0.238 146 S C 0.742 175.604 174.600 0.437 0.000 1.010 146 S CA 0.328 58.794 58.200 0.443 0.000 0.972 146 S CB -0.329 62.947 63.200 0.126 0.000 0.774 146 S HN 0.733 nan 8.310 nan 0.000 0.501 147 R N -0.129 120.526 120.500 0.257 0.000 2.867 147 R HA 0.640 4.980 4.340 0.000 0.000 0.268 147 R C -0.449 175.690 176.300 -0.269 0.000 1.014 147 R CA -0.652 55.423 56.100 -0.043 0.000 0.946 147 R CB 1.349 31.605 30.300 -0.074 0.000 1.208 147 R HN 0.305 nan 8.270 nan 0.000 0.477 148 M N 0.615 119.892 119.600 -0.539 0.000 2.706 148 M HA 0.624 5.104 4.480 0.000 0.000 0.304 148 M C 0.014 176.027 176.300 -0.478 0.000 1.217 148 M CA -1.242 53.764 55.300 -0.490 0.000 0.922 148 M CB 1.978 34.169 32.600 -0.682 0.000 1.637 148 M HN 0.403 nan 8.290 nan 0.000 0.492 149 V N -0.630 119.007 119.914 -0.462 0.000 2.971 149 V HA 0.635 4.755 4.120 0.000 0.000 0.309 149 V C -1.413 174.395 176.094 -0.477 0.000 1.130 149 V CA -0.757 61.231 62.300 -0.520 0.000 0.964 149 V CB 2.267 33.727 31.823 -0.604 0.000 1.029 149 V HN 0.834 nan 8.190 nan 0.000 0.427 150 I N 4.600 124.844 120.570 -0.543 0.000 2.371 150 I HA 0.628 4.798 4.170 0.000 0.000 0.282 150 I C 0.175 176.132 176.117 -0.267 0.000 1.031 150 I CA -0.010 61.016 61.300 -0.457 0.000 1.180 150 I CB 1.336 38.875 38.000 -0.768 0.000 1.336 150 I HN 1.000 nan 8.210 nan 0.000 0.467 151 S N 3.334 118.931 115.700 -0.170 0.000 2.627 151 S HA 0.512 4.982 4.470 0.000 0.000 0.283 151 S C -1.004 173.628 174.600 0.053 0.000 1.127 151 S CA -0.954 57.176 58.200 -0.117 0.000 0.863 151 S CB 2.375 65.394 63.200 -0.303 0.000 1.121 151 S HN 0.341 nan 8.310 nan 0.000 0.479 152 D N 1.276 121.756 120.400 0.132 0.000 2.317 152 D HA 0.497 5.137 4.640 0.000 0.000 0.252 152 D C -0.976 175.465 176.300 0.235 0.000 1.174 152 D CA 0.356 54.445 54.000 0.149 0.000 0.866 152 D CB 0.392 41.260 40.800 0.113 0.000 1.127 152 D HN 0.465 nan 8.370 nan 0.000 0.467 153 F N 0.984 120.964 119.950 0.049 0.000 2.551 153 F HA 0.276 4.803 4.527 -0.000 0.000 0.316 153 F C 0.546 176.362 175.800 0.026 0.000 1.089 153 F CA -0.974 57.055 58.000 0.048 0.000 0.915 153 F CB 1.462 40.496 39.000 0.056 0.000 1.186 153 F HN 0.329 nan 8.300 nan 0.000 0.456 154 E N 3.915 123.667 120.200 -0.747 0.000 2.162 154 E HA -0.203 4.147 4.350 0.000 0.000 0.209 154 E C 0.940 177.453 176.600 -0.145 0.000 1.328 154 E CA 1.398 57.507 56.400 -0.485 0.000 0.712 154 E CB -1.205 28.140 29.700 -0.592 0.000 1.107 154 E HN 1.321 nan 8.360 nan 0.000 0.347 155 G N -2.091 106.658 108.800 -0.084 0.000 2.148 155 G HA2 -0.264 3.696 3.960 0.000 0.000 0.254 155 G HA3 -0.264 3.696 3.960 0.000 0.000 0.254 155 G C 0.106 175.011 174.900 0.008 0.000 0.981 155 G CA 0.836 45.918 45.100 -0.029 0.000 0.670 155 G HN 0.867 nan 8.290 nan 0.000 0.528 156 K N -0.517 119.906 120.400 0.038 0.000 2.527 156 K HA 0.874 5.194 4.320 0.000 0.000 0.260 156 K C -3.156 173.483 176.600 0.066 0.000 0.937 156 K CA -1.158 55.154 56.287 0.042 0.000 0.826 156 K CB 1.706 34.216 32.500 0.016 0.000 1.359 156 K HN 0.071 nan 8.250 nan 0.000 0.434 157 P HA 0.367 nan 4.420 nan 0.000 0.269 157 P C -0.605 176.709 177.300 0.024 0.000 1.215 157 P CA 0.029 63.157 63.100 0.046 0.000 0.780 157 P CB 0.913 32.640 31.700 0.044 0.000 0.898 158 T N 1.967 116.530 114.554 0.014 0.000 2.971 158 T HA 0.357 4.707 4.350 0.000 0.000 0.304 158 T C -0.810 173.845 174.700 -0.074 0.000 1.038 158 T CA -0.505 61.584 62.100 -0.019 0.000 1.007 158 T CB 0.834 69.712 68.868 0.017 0.000 1.055 158 T HN 0.141 nan 8.240 nan 0.000 0.451 159 L N 5.290 126.470 121.223 -0.071 0.000 2.367 159 L HA 0.687 5.027 4.340 0.000 0.000 0.275 159 L C -0.341 176.470 176.870 -0.098 0.000 1.129 159 L CA 0.306 55.055 54.840 -0.151 0.000 0.839 159 L CB -0.035 41.941 42.059 -0.138 0.000 1.133 159 L HN 0.708 nan 8.230 nan 0.000 0.453 160 M N 4.724 124.252 119.600 -0.119 0.000 2.618 160 M HA 0.732 5.212 4.480 0.000 0.000 0.281 160 M C -1.124 175.189 176.300 0.020 0.000 1.267 160 M CA -0.875 54.402 55.300 -0.039 0.000 0.845 160 M CB 2.317 34.928 32.600 0.018 0.000 1.732 160 M HN 0.592 nan 8.290 nan 0.000 0.461 161 M N 0.455 120.040 119.600 -0.025 0.000 2.843 161 M HA 0.852 5.332 4.480 0.000 0.000 0.273 161 M C -1.399 174.696 176.300 -0.342 0.000 1.286 161 M CA -0.617 54.639 55.300 -0.073 0.000 0.807 161 M CB 2.027 34.621 32.600 -0.009 0.000 1.684 161 M HN 0.746 nan 8.290 nan 0.000 0.458 162 R N 0.073 120.274 120.500 -0.499 0.000 2.668 162 R HA 0.890 5.230 4.340 0.000 0.000 0.272 162 R C -2.001 174.245 176.300 -0.090 0.000 1.019 162 R CA -0.922 54.935 56.100 -0.405 0.000 0.894 162 R CB 1.267 31.206 30.300 -0.602 0.000 1.228 162 R HN 0.767 nan 8.270 nan 0.000 0.460 163 L N 1.501 122.689 121.223 -0.058 0.000 2.325 163 L HA 0.816 5.156 4.340 0.000 0.000 0.278 163 L C -0.283 176.645 176.870 0.097 0.000 1.023 163 L CA -0.949 53.827 54.840 -0.107 0.000 0.811 163 L CB 2.039 43.817 42.059 -0.469 0.000 1.249 163 L HN 0.889 nan 8.230 nan 0.000 0.431 164 A N 1.911 124.584 122.820 -0.245 0.000 2.343 164 A HA 0.517 4.837 4.320 0.000 0.000 0.316 164 A C -0.758 176.661 177.584 -0.275 0.000 1.104 164 A CA -0.632 51.190 52.037 -0.358 0.000 0.768 164 A CB 1.143 19.518 19.000 -1.042 0.000 1.213 164 A HN 0.664 nan 8.150 nan 0.000 0.456 165 N N 2.296 120.818 118.700 -0.298 0.000 2.475 165 N HA 0.146 4.886 4.740 0.000 0.000 0.267 165 N C 0.257 175.597 175.510 -0.283 0.000 1.169 165 N CA -0.138 52.683 53.050 -0.382 0.000 0.947 165 N CB 0.534 38.582 38.487 -0.730 0.000 1.061 165 N HN 0.606 nan 8.380 nan 0.000 0.466 166 L N 2.285 123.395 121.223 -0.188 0.000 2.592 166 L HA 0.206 4.546 4.340 0.000 0.000 0.227 166 L C 0.637 177.446 176.870 -0.103 0.000 1.127 166 L CA 0.267 55.017 54.840 -0.150 0.000 0.884 166 L CB 0.022 42.016 42.059 -0.109 0.000 1.065 166 L HN 0.411 nan 8.230 nan 0.000 0.457 167 R N -1.267 119.180 120.500 -0.088 0.000 2.888 167 R HA 0.339 4.679 4.340 0.000 0.000 0.266 167 R C 0.616 176.863 176.300 -0.088 0.000 1.020 167 R CA -0.860 55.206 56.100 -0.057 0.000 0.963 167 R CB 1.489 31.796 30.300 0.012 0.000 1.197 167 R HN -0.203 nan 8.270 nan 0.000 0.481 168 I N 0.237 120.763 120.570 -0.073 0.000 2.394 168 I HA -0.086 4.084 4.170 0.000 0.000 0.251 168 I C 0.328 176.392 176.117 -0.089 0.000 1.136 168 I CA 0.990 62.241 61.300 -0.081 0.000 1.425 168 I CB -0.625 37.337 38.000 -0.063 0.000 1.079 168 I HN 0.469 nan 8.210 nan 0.000 0.425 169 E N 1.843 122.006 120.200 -0.062 0.000 2.422 169 E HA 0.154 4.504 4.350 0.000 0.000 0.260 169 E C -0.029 176.460 176.600 -0.186 0.000 1.108 169 E CA 0.113 56.474 56.400 -0.065 0.000 0.943 169 E CB 0.150 29.876 29.700 0.043 0.000 0.961 169 E HN 0.324 nan 8.360 nan 0.000 0.443 170 Q N 1.118 120.800 119.800 -0.198 0.000 2.257 170 Q HA 0.554 4.894 4.340 0.000 0.000 0.262 170 Q C -0.286 175.561 176.000 -0.256 0.000 0.997 170 Q CA -0.676 54.992 55.803 -0.225 0.000 0.873 170 Q CB 1.769 30.434 28.738 -0.122 0.000 1.312 170 Q HN 0.438 nan 8.270 nan 0.000 0.450 171 I N 2.685 123.162 120.570 -0.155 0.000 2.378 171 I HA 0.392 4.562 4.170 0.000 0.000 0.291 171 I C -0.067 176.138 176.117 0.146 0.000 0.992 171 I CA -0.996 60.316 61.300 0.020 0.000 1.154 171 I CB 1.158 39.311 38.000 0.256 0.000 1.315 171 I HN 0.557 nan 8.210 nan 0.000 0.448 172 I N 2.783 123.448 120.570 0.159 0.000 2.437 172 I HA 0.376 4.546 4.170 0.000 0.000 0.298 172 I C 0.476 176.660 176.117 0.112 0.000 0.984 172 I CA -0.497 60.875 61.300 0.120 0.000 1.214 172 I CB 1.492 39.546 38.000 0.089 0.000 1.365 172 I HN 0.852 nan 8.210 nan 0.000 0.469 173 E N 2.603 122.839 120.200 0.059 0.000 2.199 173 E HA -0.268 4.082 4.350 0.000 0.000 0.208 173 E C -0.476 176.152 176.600 0.046 0.000 1.310 173 E CA 0.454 56.875 56.400 0.036 0.000 0.709 173 E CB -1.797 27.918 29.700 0.025 0.000 1.127 173 E HN 0.954 nan 8.360 nan 0.000 0.354 174 A N 1.956 124.823 122.820 0.078 0.000 2.371 174 A HA 0.504 4.824 4.320 0.000 0.000 0.257 174 A C 0.137 177.758 177.584 0.062 0.000 1.089 174 A CA 0.415 52.480 52.037 0.047 0.000 0.794 174 A CB 0.617 19.816 19.000 0.332 0.000 1.029 174 A HN 0.636 nan 8.150 nan 0.000 0.488 175 D N -1.041 119.315 120.400 -0.072 0.000 2.599 175 D HA 0.531 5.171 4.640 0.000 0.000 0.252 175 D C -1.353 174.897 176.300 -0.083 0.000 1.232 175 D CA -0.532 53.520 54.000 0.086 0.000 0.819 175 D CB 1.398 42.214 40.800 0.027 0.000 1.401 175 D HN 0.679 nan 8.370 nan 0.000 0.429 176 V N 0.030 119.887 119.914 -0.096 0.000 2.925 176 V HA 0.500 4.620 4.120 0.000 0.000 0.311 176 V C -1.637 174.323 176.094 -0.224 0.000 1.104 176 V CA -0.447 61.772 62.300 -0.136 0.000 0.954 176 V CB 2.073 33.716 31.823 -0.299 0.000 1.022 176 V HN 0.731 nan 8.190 nan 0.000 0.427 177 H N 5.537 124.627 119.070 0.034 0.000 2.489 177 H HA 0.483 5.039 4.556 0.000 0.000 0.343 177 H C -1.247 174.123 175.328 0.071 0.000 1.086 177 H CA -0.614 55.467 56.048 0.055 0.000 1.198 177 H CB 2.235 32.037 29.762 0.067 0.000 1.490 177 H HN 0.392 nan 8.280 nan 0.000 0.504 178 L N 4.862 126.185 121.223 0.168 0.000 2.301 178 L HA 0.259 4.599 4.340 0.000 0.000 0.278 178 L C -0.957 176.005 176.870 0.152 0.000 1.022 178 L CA -0.629 54.299 54.840 0.148 0.000 0.854 178 L CB 0.704 42.815 42.059 0.086 0.000 1.226 178 L HN 0.303 nan 8.230 nan 0.000 0.429 179 V N 5.874 125.882 119.914 0.156 0.000 2.384 179 V HA 0.354 4.474 4.120 0.000 0.000 0.287 179 V C -0.133 175.963 176.094 0.003 0.000 1.020 179 V CA -0.829 61.533 62.300 0.103 0.000 0.850 179 V CB 1.669 33.561 31.823 0.115 0.000 0.987 179 V HN 0.626 nan 8.190 nan 0.000 0.436 180 L N 7.713 128.910 121.223 -0.043 0.000 2.319 180 L HA 0.589 4.929 4.340 0.000 0.000 0.280 180 L C -0.385 176.297 176.870 -0.312 0.000 1.099 180 L CA 0.593 55.242 54.840 -0.318 0.000 0.828 180 L CB 1.162 43.089 42.059 -0.221 0.000 1.150 180 L HN 0.416 nan 8.230 nan 0.000 0.442 181 V N 6.510 126.139 119.914 -0.475 0.000 2.495 181 V HA 0.788 4.908 4.120 0.000 0.000 0.298 181 V C -0.123 175.786 176.094 -0.308 0.000 1.031 181 V CA -0.572 61.450 62.300 -0.464 0.000 0.871 181 V CB 1.458 32.854 31.823 -0.712 0.000 0.988 181 V HN 1.018 nan 8.190 nan 0.000 0.432 182 R N 2.021 122.417 120.500 -0.172 0.000 2.712 182 R HA 0.639 4.979 4.340 0.000 0.000 0.272 182 R C -1.250 174.998 176.300 -0.086 0.000 1.032 182 R CA -0.726 55.308 56.100 -0.109 0.000 0.874 182 R CB 1.453 31.690 30.300 -0.104 0.000 1.256 182 R HN 0.440 nan 8.270 nan 0.000 0.468 183 S N 0.484 116.127 115.700 -0.094 0.000 2.565 183 S HA 0.323 4.793 4.470 0.000 0.000 0.274 183 S C -0.687 173.773 174.600 -0.235 0.000 1.309 183 S CA -0.714 57.389 58.200 -0.161 0.000 1.043 183 S CB 0.910 64.043 63.200 -0.112 0.000 0.939 183 S HN 0.488 nan 8.310 nan 0.000 0.504 184 E N 0.944 120.857 120.200 -0.478 0.000 2.433 184 E HA 0.492 4.842 4.350 0.000 0.000 0.273 184 E C -1.197 175.098 176.600 -0.509 0.000 0.950 184 E CA -0.915 55.187 56.400 -0.496 0.000 0.796 184 E CB 1.295 30.655 29.700 -0.567 0.000 1.330 184 E HN 0.269 nan 8.360 nan 0.000 0.455 185 I N 1.460 121.888 120.570 -0.238 0.000 2.406 185 I HA 0.186 4.356 4.170 0.000 0.000 0.290 185 I C 0.463 176.619 176.117 0.065 0.000 0.999 185 I CA -0.463 60.793 61.300 -0.073 0.000 1.124 185 I CB 1.304 39.290 38.000 -0.022 0.000 1.289 185 I HN 0.398 nan 8.210 nan 0.000 0.441 186 S N 4.308 120.145 115.700 0.229 0.000 2.593 186 S HA 0.105 4.575 4.470 0.000 0.000 0.269 186 S C 1.239 175.915 174.600 0.127 0.000 1.334 186 S CA 0.015 58.364 58.200 0.249 0.000 1.015 186 S CB 0.798 64.159 63.200 0.268 0.000 0.912 186 S HN 0.610 nan 8.310 nan 0.000 0.541 187 Q N 1.281 121.142 119.800 0.101 0.000 2.112 187 Q HA -0.190 4.150 4.340 0.000 0.000 0.206 187 Q C 1.513 177.548 176.000 0.057 0.000 0.987 187 Q CA 2.053 57.896 55.803 0.067 0.000 0.858 187 Q CB -0.258 28.513 28.738 0.055 0.000 0.905 187 Q HN 0.728 nan 8.270 nan 0.000 0.420 188 E N -0.338 119.899 120.200 0.060 0.000 2.463 188 E HA -0.023 4.327 4.350 0.000 0.000 0.201 188 E C 0.845 177.479 176.600 0.057 0.000 1.045 188 E CA 0.728 57.157 56.400 0.049 0.000 0.872 188 E CB -0.265 29.460 29.700 0.041 0.000 0.797 188 E HN 0.518 nan 8.360 nan 0.000 0.538 189 G N -0.736 108.108 108.800 0.073 0.000 2.198 189 G HA2 -0.313 3.648 3.960 0.000 0.000 0.257 189 G HA3 -0.313 3.648 3.960 0.000 0.000 0.257 189 G C 0.258 175.211 174.900 0.089 0.000 1.042 189 G CA 0.320 45.462 45.100 0.069 0.000 0.791 189 G HN 0.455 nan 8.290 nan 0.000 0.502 190 M N -0.438 119.246 119.600 0.141 0.000 2.162 190 M HA 0.758 5.239 4.480 0.000 0.000 0.356 190 M C 0.638 177.093 176.300 0.258 0.000 1.303 190 M CA -0.111 55.301 55.300 0.187 0.000 1.116 190 M CB 1.345 34.061 32.600 0.193 0.000 1.632 190 M HN 1.340 nan 8.290 nan 0.000 0.469 191 V N 7.700 127.708 119.914 0.156 0.000 2.288 191 V HA 0.718 4.838 4.120 0.000 0.000 0.266 191 V C -0.674 175.469 176.094 0.082 0.000 1.048 191 V CA -0.510 61.817 62.300 0.046 0.000 0.842 191 V CB -0.934 30.887 31.823 -0.004 0.000 1.064 191 V HN 0.987 nan 8.190 nan 0.000 0.472 192 F N 5.218 125.179 119.950 0.018 0.000 2.613 192 F HA 0.789 5.316 4.527 0.000 0.000 0.342 192 F C -0.009 175.810 175.800 0.032 0.000 1.066 192 F CA -1.458 56.554 58.000 0.020 0.000 1.002 192 F CB 0.977 39.989 39.000 0.021 0.000 1.319 192 F HN 0.058 nan 8.300 nan 0.000 0.495 193 R N 2.089 122.739 120.500 0.249 0.000 2.221 193 R HA 0.413 4.753 4.340 0.000 0.000 0.327 193 R C -0.723 175.822 176.300 0.409 0.000 1.033 193 R CA -0.514 55.692 56.100 0.176 0.000 0.887 193 R CB 1.417 31.808 30.300 0.153 0.000 1.057 193 R HN 0.822 nan 8.270 nan 0.000 0.455 194 R N 2.600 123.286 120.500 0.309 0.000 2.778 194 R HA 0.453 4.793 4.340 0.000 0.000 0.277 194 R C -0.884 175.627 176.300 0.350 0.000 0.977 194 R CA -0.532 55.826 56.100 0.431 0.000 0.950 194 R CB 1.225 31.775 30.300 0.418 0.000 1.165 194 R HN 0.400 nan 8.270 nan 0.000 0.474 195 F N 1.928 121.845 119.950 -0.054 0.000 2.427 195 F HA 0.338 4.865 4.527 0.000 0.000 0.346 195 F C -0.125 175.570 175.800 -0.175 0.000 1.120 195 F CA -0.840 57.123 58.000 -0.062 0.000 1.033 195 F CB 1.562 40.533 39.000 -0.048 0.000 1.126 195 F HN 0.484 nan 8.300 nan 0.000 0.462 196 H N 1.317 120.463 119.070 0.128 0.000 2.505 196 H HA 0.197 4.753 4.556 0.000 0.000 0.338 196 H C -0.840 174.539 175.328 0.086 0.000 1.057 196 H CA -0.751 55.358 56.048 0.101 0.000 1.202 196 H CB 1.263 31.061 29.762 0.060 0.000 1.466 196 H HN 0.477 nan 8.280 nan 0.000 0.499 197 D N 3.601 124.123 120.400 0.203 0.000 2.317 197 D HA 0.125 4.765 4.640 0.000 0.000 0.252 197 D C -0.323 176.067 176.300 0.150 0.000 1.174 197 D CA -0.119 53.986 54.000 0.175 0.000 0.866 197 D CB 1.138 42.041 40.800 0.171 0.000 1.127 197 D HN 0.363 nan 8.370 nan 0.000 0.467 198 L N 2.809 124.081 121.223 0.082 0.000 2.272 198 L HA 0.202 4.542 4.340 0.000 0.000 0.289 198 L C 0.731 177.702 176.870 0.168 0.000 1.032 198 L CA -0.684 54.134 54.840 -0.036 0.000 0.810 198 L CB 1.271 43.020 42.059 -0.518 0.000 1.205 198 L HN 0.168 nan 8.230 nan 0.000 0.422 199 T N 4.750 119.497 114.554 0.321 0.000 2.871 199 T HA 0.212 4.562 4.350 0.000 0.000 0.296 199 T C 0.210 175.087 174.700 0.295 0.000 0.998 199 T CA 0.023 62.279 62.100 0.260 0.000 1.162 199 T CB 0.058 69.052 68.868 0.211 0.000 0.947 199 T HN 0.282 nan 8.240 nan 0.000 0.536 200 L N 3.265 124.591 121.223 0.171 0.000 2.322 200 L HA 0.333 4.673 4.340 0.000 0.000 0.279 200 L C 2.199 179.130 176.870 0.102 0.000 1.036 200 L CA -0.866 54.054 54.840 0.133 0.000 0.807 200 L CB 1.349 43.458 42.059 0.083 0.000 1.226 200 L HN 0.811 nan 8.230 nan 0.000 0.433 201 T N -0.423 114.178 114.554 0.079 0.000 2.881 201 T HA -0.154 4.196 4.350 0.000 0.000 0.270 201 T C 0.860 175.620 174.700 0.100 0.000 1.068 201 T CA 0.922 63.066 62.100 0.073 0.000 1.131 201 T CB -0.002 68.895 68.868 0.048 0.000 0.871 201 T HN 0.589 nan 8.240 nan 0.000 0.479 202 R N -0.182 120.407 120.500 0.148 0.000 2.531 202 R HA 0.433 4.773 4.340 0.000 0.000 0.293 202 R C 0.169 176.681 176.300 0.353 0.000 1.124 202 R CA 0.098 56.327 56.100 0.215 0.000 0.945 202 R CB 1.468 31.902 30.300 0.224 0.000 1.195 202 R HN 0.117 nan 8.270 nan 0.000 0.433 203 S N 2.841 118.687 115.700 0.245 0.000 2.506 203 S HA 0.299 4.769 4.470 0.000 0.000 0.219 203 S C 0.308 175.076 174.600 0.280 0.000 1.031 203 S CA -0.067 58.255 58.200 0.204 0.000 0.911 203 S CB 0.393 63.619 63.200 0.043 0.000 0.812 203 S HN 0.446 nan 8.310 nan 0.000 0.497 204 R N 1.863 122.473 120.500 0.184 0.000 2.532 204 R HA 0.515 4.855 4.340 0.000 0.000 0.295 204 R C -1.173 175.048 176.300 -0.131 0.000 0.968 204 R CA -0.154 55.996 56.100 0.084 0.000 0.916 204 R CB 1.519 31.829 30.300 0.018 0.000 1.124 204 R HN 0.265 nan 8.270 nan 0.000 0.463 205 S N 3.988 119.528 115.700 -0.266 0.000 2.746 205 S HA 0.376 4.846 4.470 0.000 0.000 0.273 205 S C -2.125 172.368 174.600 -0.178 0.000 1.172 205 S CA -1.404 56.519 58.200 -0.462 0.000 1.116 205 S CB 1.380 63.939 63.200 -1.067 0.000 1.057 205 S HN 0.283 nan 8.310 nan 0.000 0.483 206 P HA 0.130 nan 4.420 nan 0.000 0.220 206 P C -0.095 177.195 177.300 -0.017 0.000 1.148 206 P CA 0.958 64.030 63.100 -0.046 0.000 0.803 206 P CB 0.108 31.781 31.700 -0.045 0.000 0.782 207 I N -1.283 119.267 120.570 -0.034 0.000 2.623 207 I HA 0.192 4.362 4.170 0.000 0.000 0.275 207 I C -0.651 175.492 176.117 0.043 0.000 1.108 207 I CA -1.021 60.280 61.300 0.002 0.000 1.120 207 I CB 0.766 38.749 38.000 -0.029 0.000 1.249 207 I HN -0.212 nan 8.210 nan 0.000 0.500 208 F N 5.531 125.447 119.950 -0.057 0.000 2.424 208 F HA 0.365 4.892 4.527 0.000 0.000 0.356 208 F C 0.986 176.773 175.800 -0.022 0.000 1.110 208 F CA -0.256 57.731 58.000 -0.022 0.000 1.161 208 F CB 1.038 40.126 39.000 0.147 0.000 1.115 208 F HN 0.438 nan 8.300 nan 0.000 0.507 209 S N 4.186 119.633 115.700 -0.422 0.000 2.648 209 S HA 0.256 4.726 4.470 0.000 0.000 0.270 209 S C 0.653 174.972 174.600 -0.469 0.000 1.082 209 S CA -0.012 57.923 58.200 -0.441 0.000 1.116 209 S CB 0.233 63.314 63.200 -0.198 0.000 1.040 209 S HN 0.577 nan 8.310 nan 0.000 0.572 210 L N -0.028 120.980 121.223 -0.359 0.000 3.383 210 L HA 0.565 4.905 4.340 0.000 0.000 0.169 210 L C 0.494 177.328 176.870 -0.059 0.000 1.161 210 L CA -0.023 54.720 54.840 -0.162 0.000 0.847 210 L CB -0.139 41.992 42.059 0.119 0.000 1.514 210 L HN 0.224 nan 8.230 nan 0.000 0.582 211 S N -1.130 114.725 115.700 0.259 0.000 2.549 211 S HA 0.587 5.057 4.470 0.000 0.000 0.280 211 S C -2.487 172.471 174.600 0.596 0.000 1.109 211 S CA -0.373 58.057 58.200 0.383 0.000 0.905 211 S CB 1.932 65.244 63.200 0.186 0.000 1.081 211 S HN 0.227 nan 8.310 nan 0.000 0.477 212 W N 3.491 124.957 121.300 0.277 0.000 2.830 212 W HA 0.530 5.190 4.660 -0.000 0.000 0.335 212 W C -1.440 175.063 176.519 -0.028 0.000 1.043 212 W CA -0.755 56.643 57.345 0.088 0.000 1.239 212 W CB 1.153 30.536 29.460 -0.129 0.000 1.378 212 W HN 0.532 nan 8.180 nan 0.000 0.456 213 T N 5.759 120.514 114.554 0.335 0.000 2.753 213 T HA 0.391 4.741 4.350 0.000 0.000 0.297 213 T C -0.137 174.532 174.700 -0.052 0.000 0.981 213 T CA -0.300 61.798 62.100 -0.003 0.000 0.956 213 T CB 0.594 69.452 68.868 -0.018 0.000 0.936 213 T HN 0.171 nan 8.240 nan 0.000 0.463 214 V N 5.275 125.010 119.914 -0.299 0.000 2.607 214 V HA 0.533 4.653 4.120 0.000 0.000 0.289 214 V C 0.131 176.146 176.094 -0.132 0.000 1.053 214 V CA -0.607 61.511 62.300 -0.305 0.000 0.996 214 V CB 0.924 32.454 31.823 -0.489 0.000 0.995 214 V HN 0.844 nan 8.190 nan 0.000 0.476 215 M N 3.605 123.167 119.600 -0.064 0.000 2.386 215 M HA 0.425 4.905 4.480 0.000 0.000 0.293 215 M C -1.160 175.167 176.300 0.046 0.000 1.120 215 M CA -0.527 54.748 55.300 -0.042 0.000 0.909 215 M CB 2.295 34.820 32.600 -0.125 0.000 1.661 215 M HN 0.818 nan 8.290 nan 0.000 0.452 216 H N 3.834 122.878 119.070 -0.042 0.000 2.725 216 H HA 0.468 5.024 4.556 0.000 0.000 0.283 216 H C -2.657 172.673 175.328 0.003 0.000 1.110 216 H CA -1.717 54.329 56.048 -0.003 0.000 1.289 216 H CB 1.074 30.841 29.762 0.009 0.000 1.400 216 H HN 0.219 nan 8.280 nan 0.000 0.493 217 P HA -0.063 nan 4.420 nan 0.000 0.264 217 P C -0.255 176.741 177.300 -0.507 0.000 1.179 217 P CA 0.541 63.482 63.100 -0.264 0.000 0.763 217 P CB 1.154 32.765 31.700 -0.150 0.000 0.806 218 I N 3.245 123.681 120.570 -0.222 0.000 2.328 218 I HA 0.267 4.437 4.170 0.000 0.000 0.287 218 I C 0.583 176.704 176.117 0.007 0.000 1.012 218 I CA -0.315 60.931 61.300 -0.089 0.000 1.195 218 I CB 1.215 39.258 38.000 0.072 0.000 1.350 218 I HN 0.411 nan 8.210 nan 0.000 0.464 219 D N 3.442 123.796 120.400 -0.076 0.000 2.867 219 D HA 0.145 4.785 4.640 0.000 0.000 0.308 219 D C 0.868 176.744 176.300 -0.706 0.000 1.202 219 D CA -0.545 53.261 54.000 -0.323 0.000 1.035 219 D CB 0.276 40.763 40.800 -0.522 0.000 1.427 219 D HN 0.507 nan 8.370 nan 0.000 0.570 220 H N -1.326 117.224 119.070 -0.866 0.000 2.541 220 H HA -0.038 4.518 4.556 0.000 0.000 0.289 220 H C 0.543 175.654 175.328 -0.362 0.000 1.054 220 H CA 1.193 56.639 56.048 -1.003 0.000 1.250 220 H CB -0.453 28.907 29.762 -0.670 0.000 1.369 220 H HN 0.506 nan 8.280 nan 0.000 0.578 221 H N 0.245 119.223 119.070 -0.154 0.000 2.595 221 H HA 0.129 4.685 4.556 0.000 0.000 0.265 221 H C 0.783 176.153 175.328 0.070 0.000 0.953 221 H CA -0.088 55.963 56.048 0.004 0.000 1.197 221 H CB 0.681 30.464 29.762 0.035 0.000 1.438 221 H HN 0.091 nan 8.280 nan 0.000 0.531 222 S N 1.753 117.565 115.700 0.186 0.000 2.510 222 S HA 0.026 4.496 4.470 0.000 0.000 0.279 222 S C -1.687 173.065 174.600 0.254 0.000 1.284 222 S CA -1.457 56.929 58.200 0.311 0.000 1.059 222 S CB 0.722 64.145 63.200 0.372 0.000 0.901 222 S HN 0.099 nan 8.310 nan 0.000 0.491 223 P HA 0.002 nan 4.420 nan 0.000 0.231 223 P C 0.590 177.918 177.300 0.048 0.000 1.158 223 P CA 0.783 63.867 63.100 -0.028 0.000 0.763 223 P CB -0.223 31.249 31.700 -0.380 0.000 0.805 224 I N -6.896 113.784 120.570 0.183 0.000 3.877 224 I HA 0.265 4.435 4.170 0.000 0.000 0.332 224 I C 0.025 176.286 176.117 0.240 0.000 1.525 224 I CA -1.011 60.411 61.300 0.205 0.000 1.146 224 I CB -0.579 37.571 38.000 0.249 0.000 1.137 224 I HN -0.255 nan 8.210 nan 0.000 0.424 225 Y N 3.226 123.596 120.300 0.117 0.000 2.610 225 Y HA 0.374 4.924 4.550 0.000 0.000 0.332 225 Y C 1.502 177.458 175.900 0.093 0.000 1.201 225 Y CA 0.664 58.823 58.100 0.098 0.000 1.465 225 Y CB 0.588 39.102 38.460 0.091 0.000 1.283 225 Y HN 0.480 nan 8.280 nan 0.000 0.563 226 G N 4.414 112.818 108.800 -0.661 0.000 2.395 226 G HA2 -0.319 3.641 3.960 0.000 0.000 0.300 226 G HA3 -0.319 3.641 3.960 0.000 0.000 0.300 226 G C -0.298 174.511 174.900 -0.152 0.000 0.998 226 G CA 0.602 45.411 45.100 -0.484 0.000 1.046 226 G HN 0.762 nan 8.290 nan 0.000 0.513 227 E N 0.042 120.232 120.200 -0.016 0.000 2.187 227 E HA 0.662 5.012 4.350 0.000 0.000 0.268 227 E C 0.936 177.583 176.600 0.078 0.000 0.896 227 E CA -0.028 56.409 56.400 0.061 0.000 0.766 227 E CB 1.113 30.905 29.700 0.154 0.000 1.142 227 E HN 0.371 nan 8.360 nan 0.000 0.408 228 T N 0.573 115.090 114.554 -0.061 0.000 2.867 228 T HA 0.177 4.527 4.350 0.000 0.000 0.286 228 T C 0.923 175.464 174.700 -0.265 0.000 1.022 228 T CA -0.426 61.490 62.100 -0.308 0.000 0.933 228 T CB 0.542 69.221 68.868 -0.315 0.000 1.280 228 T HN 0.426 nan 8.240 nan 0.000 0.566 229 D N 0.484 120.540 120.400 -0.575 0.000 2.084 229 D HA -0.099 4.541 4.640 0.000 0.000 0.196 229 D C 2.592 178.846 176.300 -0.075 0.000 0.985 229 D CA 2.039 55.896 54.000 -0.239 0.000 0.826 229 D CB -0.752 39.796 40.800 -0.420 0.000 0.978 229 D HN 0.815 nan 8.370 nan 0.000 0.456 230 E N -0.003 120.116 120.200 -0.135 0.000 2.065 230 E HA -0.274 4.076 4.350 0.000 0.000 0.201 230 E C 2.085 178.665 176.600 -0.033 0.000 1.016 230 E CA 2.939 59.293 56.400 -0.076 0.000 0.818 230 E CB -1.986 27.659 29.700 -0.091 0.000 0.749 230 E HN 0.634 nan 8.360 nan 0.000 0.453 231 T N -0.789 113.749 114.554 -0.028 0.000 2.833 231 T HA -0.026 4.324 4.350 0.000 0.000 0.269 231 T C 2.174 176.898 174.700 0.040 0.000 1.054 231 T CA 1.331 63.434 62.100 0.004 0.000 1.135 231 T CB -0.271 68.601 68.868 0.007 0.000 0.869 231 T HN 0.355 nan 8.240 nan 0.000 0.466 232 L N 0.267 121.541 121.223 0.085 0.000 2.023 232 L HA 0.023 4.363 4.340 0.000 0.000 0.205 232 L C 3.322 180.229 176.870 0.063 0.000 1.073 232 L CA 1.281 56.195 54.840 0.123 0.000 0.745 232 L CB -0.412 41.800 42.059 0.256 0.000 0.900 232 L HN 0.175 nan 8.230 nan 0.000 0.435 233 R N -0.001 120.524 120.500 0.042 0.000 2.117 233 R HA -0.197 4.143 4.340 0.000 0.000 0.243 233 R C 1.950 178.241 176.300 -0.014 0.000 1.143 233 R CA 1.603 57.695 56.100 -0.014 0.000 0.968 233 R CB -0.595 29.693 30.300 -0.020 0.000 0.863 233 R HN 0.408 nan 8.270 nan 0.000 0.444 234 N N 0.301 119.003 118.700 0.004 0.000 2.309 234 N HA -0.087 4.653 4.740 0.000 0.000 0.182 234 N C 1.239 176.763 175.510 0.022 0.000 1.018 234 N CA 1.518 54.573 53.050 0.009 0.000 0.876 234 N CB -0.019 38.468 38.487 0.001 0.000 0.972 234 N HN 0.218 nan 8.380 nan 0.000 0.434 235 S N -0.632 115.081 115.700 0.023 0.000 2.597 235 S HA 0.032 4.502 4.470 0.000 0.000 0.224 235 S C 0.243 174.887 174.600 0.073 0.000 0.955 235 S CA -0.370 57.841 58.200 0.018 0.000 0.933 235 S CB -0.334 62.860 63.200 -0.010 0.000 0.788 235 S HN 0.337 nan 8.310 nan 0.000 0.488 236 H N 2.764 121.811 119.070 -0.038 0.000 2.527 236 H HA -0.168 4.388 4.556 0.000 0.000 0.321 236 H C -0.475 174.808 175.328 -0.074 0.000 1.092 236 H CA 0.728 56.752 56.048 -0.041 0.000 1.118 236 H CB -1.684 28.053 29.762 -0.042 0.000 1.536 236 H HN 0.691 nan 8.280 nan 0.000 0.407 237 S N 0.947 116.650 115.700 0.006 0.000 2.480 237 S HA 0.658 5.128 4.470 0.000 0.000 0.286 237 S C 0.178 174.673 174.600 -0.176 0.000 1.180 237 S CA -0.840 57.293 58.200 -0.112 0.000 1.075 237 S CB 2.723 65.823 63.200 -0.167 0.000 0.996 237 S HN 0.472 nan 8.310 nan 0.000 0.487 238 E N 0.868 120.889 120.200 -0.298 0.000 2.316 238 E HA 0.617 4.967 4.350 0.000 0.000 0.258 238 E C -1.500 174.761 176.600 -0.565 0.000 0.952 238 E CA -0.875 55.386 56.400 -0.231 0.000 0.818 238 E CB 1.166 30.812 29.700 -0.090 0.000 1.260 238 E HN 0.603 nan 8.360 nan 0.000 0.416 239 F N 1.124 121.080 119.950 0.010 0.000 2.507 239 F HA 0.340 4.867 4.527 0.000 0.000 0.328 239 F C -0.810 175.002 175.800 0.019 0.000 1.136 239 F CA -0.919 57.101 58.000 0.033 0.000 0.930 239 F CB 1.257 40.318 39.000 0.101 0.000 1.166 239 F HN 0.148 nan 8.300 nan 0.000 0.436 240 L N 4.696 125.983 121.223 0.108 0.000 2.307 240 L HA 0.772 5.112 4.340 0.000 0.000 0.284 240 L C -1.077 175.856 176.870 0.105 0.000 1.023 240 L CA -0.798 54.059 54.840 0.028 0.000 0.810 240 L CB 1.579 43.614 42.059 -0.039 0.000 1.231 240 L HN 0.364 nan 8.230 nan 0.000 0.423 241 V N 6.131 126.093 119.914 0.079 0.000 2.384 241 V HA 0.453 4.573 4.120 0.000 0.000 0.287 241 V C -0.539 175.679 176.094 0.206 0.000 1.020 241 V CA -0.651 61.759 62.300 0.183 0.000 0.850 241 V CB 1.469 33.470 31.823 0.296 0.000 0.987 241 V HN 0.651 nan 8.190 nan 0.000 0.436 242 L N 6.328 127.703 121.223 0.254 0.000 2.305 242 L HA 0.690 5.030 4.340 0.000 0.000 0.284 242 L C -1.066 176.016 176.870 0.354 0.000 1.013 242 L CA -0.211 54.801 54.840 0.287 0.000 0.819 242 L CB 1.205 43.379 42.059 0.190 0.000 1.227 242 L HN 0.546 nan 8.230 nan 0.000 0.417 243 F N 4.714 124.832 119.950 0.279 0.000 2.480 243 F HA 0.832 5.359 4.527 0.000 0.000 0.329 243 F C -0.271 175.672 175.800 0.237 0.000 1.091 243 F CA 0.267 58.385 58.000 0.196 0.000 0.972 243 F CB 1.810 40.884 39.000 0.124 0.000 1.150 243 F HN 0.773 nan 8.300 nan 0.000 0.467 244 T N 1.977 115.970 114.554 -0.936 0.000 2.853 244 T HA 0.867 5.217 4.350 0.000 0.000 0.311 244 T C -0.775 173.511 174.700 -0.690 0.000 1.307 244 T CA -0.316 61.477 62.100 -0.512 0.000 1.019 244 T CB 1.291 70.118 68.868 -0.069 0.000 1.264 244 T HN 1.405 nan 8.240 nan 0.000 0.497 245 G N 0.262 108.951 108.800 -0.186 0.000 2.368 245 G HA2 0.467 4.427 3.960 0.000 0.000 0.293 245 G HA3 0.467 4.427 3.960 0.000 0.000 0.293 245 G C -2.061 172.955 174.900 0.194 0.000 1.467 245 G CA -0.914 44.192 45.100 0.009 0.000 0.804 245 G HN 1.186 nan 8.290 nan 0.000 0.535 246 H N 0.313 119.459 119.070 0.127 0.000 2.640 246 H HA 0.511 5.067 4.556 0.000 0.000 0.297 246 H C -0.314 175.122 175.328 0.182 0.000 1.073 246 H CA -0.515 55.627 56.048 0.156 0.000 1.305 246 H CB 0.537 30.362 29.762 0.106 0.000 1.404 246 H HN 0.452 nan 8.280 nan 0.000 0.459 247 H N 4.679 123.685 119.070 -0.107 0.000 2.668 247 H HA 0.037 4.593 4.556 0.000 0.000 0.303 247 H C 0.699 175.977 175.328 -0.082 0.000 1.074 247 H CA 0.295 56.347 56.048 0.006 0.000 1.406 247 H CB 0.734 30.578 29.762 0.137 0.000 1.442 247 H HN 0.922 nan 8.280 nan 0.000 0.482 248 E N 3.436 123.717 120.200 0.135 0.000 2.085 248 E HA -0.193 4.157 4.350 0.000 0.000 0.194 248 E C 2.035 178.671 176.600 0.060 0.000 0.994 248 E CA 1.217 57.693 56.400 0.126 0.000 0.801 248 E CB 0.197 29.931 29.700 0.057 0.000 0.743 248 E HN 0.773 nan 8.360 nan 0.000 0.453 249 A N 0.820 123.684 122.820 0.074 0.000 1.896 249 A HA -0.223 4.097 4.320 0.000 0.000 0.220 249 A C 1.822 179.098 177.584 -0.514 0.000 1.206 249 A CA 1.807 53.588 52.037 -0.428 0.000 0.647 249 A CB -0.887 17.465 19.000 -1.081 0.000 0.828 249 A HN 0.302 nan 8.150 nan 0.000 0.455 250 F N -1.700 118.223 119.950 -0.046 0.000 2.749 250 F HA 0.478 5.005 4.527 0.000 0.000 0.300 250 F C 1.499 177.277 175.800 -0.037 0.000 1.103 250 F CA 0.422 58.374 58.000 -0.078 0.000 1.342 250 F CB 0.073 38.986 39.000 -0.146 0.000 1.098 250 F HN 0.342 nan 8.300 nan 0.000 0.586 251 A N 1.194 124.062 122.820 0.080 0.000 2.745 251 A HA -0.256 4.064 4.320 0.000 0.000 0.296 251 A C 0.228 177.831 177.584 0.031 0.000 1.500 251 A CA 1.322 53.436 52.037 0.129 0.000 0.766 251 A CB -2.067 17.041 19.000 0.181 0.000 1.030 251 A HN 0.596 nan 8.150 nan 0.000 0.489 252 Q N -0.596 119.037 119.800 -0.278 0.000 2.522 252 Q HA 0.371 4.711 4.340 0.000 0.000 0.285 252 Q C -0.852 175.029 176.000 -0.198 0.000 0.982 252 Q CA -0.850 54.886 55.803 -0.112 0.000 0.805 252 Q CB 0.939 29.703 28.738 0.044 0.000 1.457 252 Q HN 0.615 nan 8.270 nan 0.000 0.394 253 N N 0.492 119.196 118.700 0.007 0.000 2.525 253 N HA 0.363 5.103 4.740 0.000 0.000 0.271 253 N C -0.676 174.910 175.510 0.126 0.000 1.194 253 N CA 0.260 53.364 53.050 0.091 0.000 0.964 253 N CB 1.299 39.877 38.487 0.151 0.000 1.126 253 N HN 0.384 nan 8.380 nan 0.000 0.452 254 V N -0.665 119.368 119.914 0.198 0.000 2.962 254 V HA 0.621 4.741 4.120 0.000 0.000 0.313 254 V C -0.437 175.843 176.094 0.310 0.000 1.099 254 V CA -0.879 61.556 62.300 0.224 0.000 0.971 254 V CB 2.110 34.124 31.823 0.320 0.000 1.028 254 V HN 0.844 nan 8.190 nan 0.000 0.430 255 H N 1.242 120.444 119.070 0.220 0.000 2.960 255 H HA 0.939 5.496 4.556 0.000 0.000 0.338 255 H C -1.031 174.504 175.328 0.344 0.000 1.261 255 H CA -0.707 55.509 56.048 0.280 0.000 1.136 255 H CB 2.030 31.889 29.762 0.162 0.000 1.875 255 H HN 1.380 nan 8.280 nan 0.000 0.550 256 A N 1.735 124.861 122.820 0.511 0.000 2.540 256 A HA 0.579 4.899 4.320 0.000 0.000 0.297 256 A C -0.960 176.945 177.584 0.535 0.000 1.056 256 A CA -0.964 51.346 52.037 0.455 0.000 0.700 256 A CB 1.813 21.135 19.000 0.535 0.000 1.280 256 A HN 0.902 nan 8.150 nan 0.000 0.398 257 R N 1.154 121.821 120.500 0.279 0.000 2.854 257 R HA 0.903 5.243 4.340 0.000 0.000 0.271 257 R C -0.887 175.214 176.300 -0.331 0.000 0.996 257 R CA -0.794 55.350 56.100 0.073 0.000 0.961 257 R CB 1.643 31.996 30.300 0.089 0.000 1.182 257 R HN 0.811 nan 8.270 nan 0.000 0.479 258 H N -0.291 118.396 119.070 -0.637 0.000 3.037 258 H HA 0.718 5.274 4.556 0.000 0.000 0.355 258 H C -1.881 173.123 175.328 -0.540 0.000 1.263 258 H CA -0.203 55.340 56.048 -0.842 0.000 1.129 258 H CB 2.474 31.254 29.762 -1.636 0.000 1.861 258 H HN 0.956 nan 8.280 nan 0.000 0.546 259 A N 2.438 124.666 122.820 -0.986 0.000 2.475 259 A HA 0.649 4.969 4.320 0.000 0.000 0.301 259 A C -1.934 175.210 177.584 -0.734 0.000 1.059 259 A CA -0.510 51.164 52.037 -0.605 0.000 0.710 259 A CB 1.000 19.790 19.000 -0.350 0.000 1.288 259 A HN 0.562 nan 8.150 nan 0.000 0.408 260 Y N 0.687 120.960 120.300 -0.045 0.000 2.499 260 Y HA 0.553 5.103 4.550 0.000 0.000 0.347 260 Y C 0.868 176.824 175.900 0.094 0.000 0.987 260 Y CA -0.498 57.622 58.100 0.034 0.000 1.044 260 Y CB 2.528 41.050 38.460 0.104 0.000 1.245 260 Y HN 0.798 nan 8.280 nan 0.000 0.461 261 S N -0.601 115.238 115.700 0.232 0.000 2.687 261 S HA 0.204 4.674 4.470 0.000 0.000 0.283 261 S C 1.106 175.824 174.600 0.196 0.000 1.170 261 S CA -0.608 57.686 58.200 0.157 0.000 1.008 261 S CB 0.869 64.106 63.200 0.061 0.000 1.026 261 S HN 0.967 nan 8.310 nan 0.000 0.541 262 C N 0.257 119.656 119.300 0.165 0.000 2.385 262 C HA -0.159 4.301 4.460 0.000 0.000 0.275 262 C C 2.011 177.089 174.990 0.147 0.000 1.199 262 C CA 1.156 60.294 59.018 0.200 0.000 1.782 262 C CB -1.658 26.162 27.740 0.133 0.000 2.068 262 C HN 0.953 nan 8.230 nan 0.000 0.471 263 D N 1.253 121.710 120.400 0.095 0.000 2.349 263 D HA -0.087 4.553 4.640 0.000 0.000 0.224 263 D C 1.170 177.505 176.300 0.058 0.000 1.029 263 D CA 0.602 54.650 54.000 0.079 0.000 0.879 263 D CB -0.599 40.230 40.800 0.048 0.000 0.906 263 D HN 0.745 nan 8.370 nan 0.000 0.528 264 E N 0.652 120.883 120.200 0.052 0.000 2.465 264 E HA 0.200 4.551 4.350 0.000 0.000 0.195 264 E C 0.475 176.997 176.600 -0.130 0.000 1.028 264 E CA -0.216 56.193 56.400 0.015 0.000 0.899 264 E CB 0.736 30.513 29.700 0.128 0.000 1.032 264 E HN 0.397 nan 8.360 nan 0.000 0.468 265 I N 2.222 122.698 120.570 -0.155 0.000 2.301 265 I HA 0.193 4.363 4.170 0.000 0.000 0.292 265 I C 0.166 176.109 176.117 -0.290 0.000 1.046 265 I CA -0.462 60.620 61.300 -0.363 0.000 1.282 265 I CB 0.848 38.543 38.000 -0.509 0.000 1.409 265 I HN -0.084 nan 8.210 nan 0.000 0.484 266 I N 6.462 126.834 120.570 -0.330 0.000 2.269 266 I HA 0.112 4.282 4.170 0.000 0.000 0.293 266 I C -0.538 175.443 176.117 -0.227 0.000 1.106 266 I CA -0.401 60.778 61.300 -0.202 0.000 1.248 266 I CB 0.133 37.989 38.000 -0.239 0.000 1.444 266 I HN 0.490 nan 8.210 nan 0.000 0.497 267 W N 5.707 126.899 121.300 -0.179 0.000 2.264 267 W HA 0.329 4.989 4.660 -0.000 0.000 0.331 267 W C 1.526 177.927 176.519 -0.197 0.000 1.364 267 W CA 0.946 58.187 57.345 -0.173 0.000 1.253 267 W CB 0.092 29.475 29.460 -0.128 0.000 1.215 267 W HN 0.768 nan 8.180 nan 0.000 0.561 268 G N 1.629 110.406 108.800 -0.037 0.000 2.234 268 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 268 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 268 G C 0.703 175.377 174.900 -0.376 0.000 0.987 268 G CA -0.155 44.856 45.100 -0.149 0.000 0.625 268 G HN 1.024 nan 8.290 nan 0.000 0.532 269 G N -0.684 107.897 108.800 -0.365 0.000 2.664 269 G HA2 0.500 4.460 3.960 0.000 0.000 0.242 269 G HA3 0.500 4.460 3.960 0.000 0.000 0.242 269 G C -0.512 173.993 174.900 -0.657 0.000 1.225 269 G CA 0.163 45.013 45.100 -0.418 0.000 0.849 269 G HN 0.695 nan 8.290 nan 0.000 0.581 270 H N -1.005 117.952 119.070 -0.189 0.000 2.782 270 H HA 0.290 4.846 4.556 0.000 0.000 0.347 270 H C -0.791 174.436 175.328 -0.168 0.000 1.038 270 H CA -0.618 55.349 56.048 -0.135 0.000 1.255 270 H CB 1.513 31.264 29.762 -0.018 0.000 1.623 270 H HN 0.396 nan 8.280 nan 0.000 0.525 271 F N 2.069 122.047 119.950 0.046 0.000 2.578 271 F HA 0.029 4.556 4.527 0.000 0.000 0.376 271 F C 0.810 176.622 175.800 0.021 0.000 1.085 271 F CA -0.041 57.944 58.000 -0.024 0.000 1.260 271 F CB 0.378 39.322 39.000 -0.092 0.000 1.095 271 F HN 0.237 nan 8.300 nan 0.000 0.573 272 V N 2.548 122.575 119.914 0.189 0.000 3.503 272 V HA -0.084 4.036 4.120 0.000 0.000 0.300 272 V C 0.134 176.299 176.094 0.120 0.000 1.099 272 V CA -0.028 62.348 62.300 0.127 0.000 1.117 272 V CB 1.011 32.890 31.823 0.092 0.000 1.122 272 V HN 0.643 nan 8.190 nan 0.000 0.476 273 D N -0.304 120.150 120.400 0.090 0.000 2.229 273 D HA 0.383 5.023 4.640 0.000 0.000 0.249 273 D C 0.314 176.629 176.300 0.026 0.000 1.027 273 D CA -0.135 53.914 54.000 0.081 0.000 0.923 273 D CB 1.869 42.734 40.800 0.109 0.000 1.174 273 D HN 0.259 nan 8.370 nan 0.000 0.443 274 V N -0.289 119.575 119.914 -0.084 0.000 3.380 274 V HA 0.480 4.600 4.120 0.000 0.000 0.307 274 V C -0.064 175.803 176.094 -0.379 0.000 1.434 274 V CA -0.373 61.778 62.300 -0.248 0.000 1.075 274 V CB -0.989 30.622 31.823 -0.353 0.000 0.954 274 V HN 0.257 nan 8.190 nan 0.000 0.444 275 F N 0.691 120.665 119.950 0.039 0.000 2.444 275 F HA 0.783 5.310 4.527 0.000 0.000 0.342 275 F C 0.517 176.331 175.800 0.022 0.000 1.121 275 F CA -0.407 57.608 58.000 0.025 0.000 0.997 275 F CB 2.273 41.288 39.000 0.025 0.000 1.130 275 F HN -0.102 nan 8.300 nan 0.000 0.454 276 T N 0.860 115.533 114.554 0.198 0.000 2.901 276 T HA 0.509 4.859 4.350 0.000 0.000 0.293 276 T C -0.788 173.966 174.700 0.090 0.000 1.084 276 T CA -0.820 61.345 62.100 0.108 0.000 1.008 276 T CB 1.959 70.867 68.868 0.066 0.000 1.170 276 T HN 0.384 nan 8.240 nan 0.000 0.509 277 T N 2.245 116.835 114.554 0.059 0.000 2.792 277 T HA 0.568 4.918 4.350 0.000 0.000 0.280 277 T C 0.244 174.962 174.700 0.031 0.000 0.990 277 T CA -0.646 61.479 62.100 0.042 0.000 0.960 277 T CB 0.584 69.471 68.868 0.031 0.000 0.939 277 T HN 0.304 nan 8.240 nan 0.000 0.439 278 L N 4.308 125.547 121.223 0.026 0.000 2.475 278 L HA 0.237 4.577 4.340 0.000 0.000 0.250 278 L C -0.674 176.205 176.870 0.015 0.000 1.224 278 L CA -1.924 52.928 54.840 0.019 0.000 0.821 278 L CB 0.339 42.407 42.059 0.016 0.000 1.141 278 L HN 0.414 nan 8.230 nan 0.000 0.494 279 P HA -0.192 nan 4.420 nan 0.000 0.217 279 P C 0.833 178.138 177.300 0.007 0.000 1.150 279 P CA 1.203 64.309 63.100 0.009 0.000 0.832 279 P CB 0.105 31.809 31.700 0.007 0.000 0.787 280 D N -0.345 120.059 120.400 0.007 0.000 2.263 280 D HA -0.079 4.561 4.640 0.000 0.000 0.208 280 D C 1.481 177.784 176.300 0.005 0.000 0.971 280 D CA 1.573 55.576 54.000 0.005 0.000 0.867 280 D CB -0.759 40.043 40.800 0.004 0.000 0.929 280 D HN 0.242 nan 8.370 nan 0.000 0.492 281 G N 0.291 109.095 108.800 0.007 0.000 2.141 281 G HA2 -0.285 3.675 3.960 0.000 0.000 0.242 281 G HA3 -0.285 3.675 3.960 0.000 0.000 0.242 281 G C 0.064 174.968 174.900 0.007 0.000 0.982 281 G CA 0.182 45.286 45.100 0.007 0.000 0.662 281 G HN 0.587 nan 8.290 nan 0.000 0.527 282 R N 0.385 120.890 120.500 0.009 0.000 2.312 282 R HA 0.731 5.071 4.340 0.000 0.000 0.311 282 R C 0.357 176.669 176.300 0.019 0.000 1.004 282 R CA -1.006 55.099 56.100 0.009 0.000 0.902 282 R CB 1.488 31.792 30.300 0.007 0.000 1.073 282 R HN 0.105 nan 8.270 nan 0.000 0.457 283 R N 1.147 121.660 120.500 0.021 0.000 2.738 283 R HA 0.434 4.774 4.340 0.000 0.000 0.268 283 R C -0.245 176.092 176.300 0.061 0.000 1.062 283 R CA 0.089 56.215 56.100 0.044 0.000 1.158 283 R CB 1.200 31.517 30.300 0.028 0.000 1.046 283 R HN 0.848 nan 8.270 nan 0.000 0.493 284 A N 1.640 124.523 122.820 0.105 0.000 2.599 284 A HA 0.657 4.977 4.320 0.000 0.000 0.290 284 A C -1.154 176.500 177.584 0.117 0.000 1.101 284 A CA -0.723 51.365 52.037 0.086 0.000 0.674 284 A CB 1.449 20.477 19.000 0.047 0.000 1.277 284 A HN 0.567 nan 8.150 nan 0.000 0.419 285 I N 1.114 121.702 120.570 0.029 0.000 2.466 285 I HA 0.367 4.537 4.170 0.000 0.000 0.289 285 I C -1.366 174.691 176.117 -0.099 0.000 1.026 285 I CA -0.408 60.841 61.300 -0.085 0.000 1.078 285 I CB 2.142 40.078 38.000 -0.108 0.000 1.249 285 I HN 0.621 nan 8.210 nan 0.000 0.429 286 D N 6.885 127.204 120.400 -0.135 0.000 2.440 286 D HA 0.337 4.977 4.640 0.000 0.000 0.239 286 D C 0.151 176.397 176.300 -0.090 0.000 1.084 286 D CA -0.293 53.656 54.000 -0.084 0.000 0.843 286 D CB 1.464 42.238 40.800 -0.043 0.000 1.097 286 D HN 0.424 nan 8.370 nan 0.000 0.531 287 L N 2.904 124.077 121.223 -0.084 0.000 2.629 287 L HA 0.285 4.625 4.340 0.000 0.000 0.230 287 L C 2.014 178.892 176.870 0.013 0.000 1.151 287 L CA -0.035 54.756 54.840 -0.080 0.000 0.924 287 L CB 0.377 42.340 42.059 -0.161 0.000 1.137 287 L HN 0.465 nan 8.230 nan 0.000 0.457 288 G N 0.241 109.057 108.800 0.027 0.000 2.426 288 G HA2 -0.123 3.837 3.960 0.000 0.000 0.214 288 G HA3 -0.123 3.837 3.960 0.000 0.000 0.214 288 G C 1.583 176.539 174.900 0.094 0.000 1.156 288 G CA -0.023 45.116 45.100 0.065 0.000 0.802 288 G HN 0.284 nan 8.290 nan 0.000 0.534 289 K N -0.197 120.249 120.400 0.076 0.000 2.365 289 K HA 0.065 4.385 4.320 0.000 0.000 0.199 289 K C 1.929 178.589 176.600 0.099 0.000 1.045 289 K CA 0.147 56.481 56.287 0.079 0.000 0.962 289 K CB -0.203 32.325 32.500 0.047 0.000 0.759 289 K HN 0.260 nan 8.250 nan 0.000 0.469 290 F N 2.030 121.931 119.950 -0.081 0.000 2.115 290 F HA -0.283 4.244 4.527 0.000 0.000 0.300 290 F C 1.899 177.593 175.800 -0.177 0.000 1.092 290 F CA 1.752 59.634 58.000 -0.197 0.000 1.245 290 F CB -0.038 38.759 39.000 -0.337 0.000 0.995 290 F HN 0.191 nan 8.300 nan 0.000 0.481 291 H N -0.459 118.656 119.070 0.076 0.000 2.551 291 H HA 0.222 4.778 4.556 0.000 0.000 0.271 291 H C 0.030 175.398 175.328 0.067 0.000 0.984 291 H CA 0.043 56.115 56.048 0.040 0.000 1.164 291 H CB -0.217 29.612 29.762 0.112 0.000 1.437 291 H HN 0.352 nan 8.280 nan 0.000 0.550 292 E N 1.329 121.621 120.200 0.154 0.000 2.229 292 E HA 0.320 4.670 4.350 0.000 0.000 0.283 292 E C -0.271 176.373 176.600 0.074 0.000 1.030 292 E CA -0.270 56.195 56.400 0.109 0.000 0.836 292 E CB 1.487 31.242 29.700 0.092 0.000 1.068 292 E HN 0.196 nan 8.360 nan 0.000 0.401 293 I N 2.860 123.423 120.570 -0.012 0.000 2.410 293 I HA 0.319 4.489 4.170 0.000 0.000 0.286 293 I C 0.183 176.268 176.117 -0.053 0.000 1.009 293 I CA -0.873 60.348 61.300 -0.131 0.000 1.111 293 I CB 1.642 39.450 38.000 -0.320 0.000 1.262 293 I HN 0.503 nan 8.210 nan 0.000 0.443 294 A N 5.812 128.632 122.820 0.001 0.000 2.483 294 A HA 0.380 4.700 4.320 0.000 0.000 0.238 294 A C -0.223 177.385 177.584 0.041 0.000 1.070 294 A CA 0.303 52.376 52.037 0.060 0.000 0.770 294 A CB 0.696 19.766 19.000 0.117 0.000 1.008 294 A HN 0.790 nan 8.150 nan 0.000 0.497 295 Q N -0.157 119.685 119.800 0.070 0.000 2.353 295 Q HA 0.289 4.629 4.340 0.000 0.000 0.275 295 Q C -1.433 174.603 176.000 0.061 0.000 1.029 295 Q CA -0.657 55.150 55.803 0.007 0.000 0.848 295 Q CB 1.476 30.145 28.738 -0.114 0.000 1.390 295 Q HN 0.937 nan 8.270 nan 0.000 0.401 296 H N 3.663 122.697 119.070 -0.060 0.000 2.552 296 H HA 0.297 4.853 4.556 0.000 0.000 0.311 296 H C -1.214 174.054 175.328 -0.100 0.000 1.071 296 H CA -0.036 56.012 56.048 -0.000 0.000 1.307 296 H CB 0.583 30.364 29.762 0.032 0.000 1.416 296 H HN 0.659 nan 8.280 nan 0.000 0.464 297 H N 4.955 123.944 119.070 -0.135 0.000 2.488 297 H HA 0.068 4.624 4.556 0.000 0.000 0.322 297 H C 0.070 175.380 175.328 -0.030 0.000 1.078 297 H CA -0.491 55.552 56.048 -0.008 0.000 1.260 297 H CB 1.322 31.058 29.762 -0.043 0.000 1.425 297 H HN 0.649 nan 8.280 nan 0.000 0.471 298 H N 2.820 122.007 119.070 0.195 0.000 2.539 298 H HA 0.113 4.669 4.556 0.000 0.000 0.293 298 H C 0.837 176.228 175.328 0.103 0.000 1.156 298 H CA 1.017 57.182 56.048 0.196 0.000 1.012 298 H CB -0.907 29.003 29.762 0.246 0.000 1.600 298 H HN 1.106 nan 8.280 nan 0.000 0.538 299 H N 0.000 119.192 119.070 0.203 0.000 2.539 299 H HA 0.000 4.556 4.556 0.000 0.000 0.296 299 H CA 0.000 56.130 56.048 0.137 0.000 1.023 299 H CB 0.000 29.837 29.762 0.125 0.000 1.292 299 H HN 0.000 nan 8.280 nan 0.000 0.496