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 1rzi_1_G DATA FIRST_RESID 2 DATA SEQUENCE IQMTQSPXSL SASVGDRVTI TcRASQSISS YLNWYQQKPG KVPKLLIYAA DATA SEQUENCE SSLQSGVPSR FSGSGSGTDF TLTISSLQPE DFATYYcQQS YSTSHTFGQG DATA SEQUENCE TKLEIKRTVA APSVFIFPPS DEQLKSGTAS VVcLLNNFYP REAKVQWKVD DATA SEQUENCE NALQSGNSQE SVTEQDSKDS TYSLSSTLTL SKADYEKHKV YAcEVTHQGL DATA SEQUENCE SSPVTKSFNR GE 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.139 176.117 0.037 0.000 1.063 2 I CA 0.000 61.323 61.300 0.038 0.000 1.566 2 I CB 0.000 38.023 38.000 0.038 0.000 1.214 3 Q N 2.745 122.568 119.800 0.038 0.000 2.289 3 Q HA 0.391 4.731 4.340 0.000 0.000 0.273 3 Q C -0.520 175.504 176.000 0.040 0.000 1.029 3 Q CA 0.796 56.625 55.803 0.044 0.000 0.896 3 Q CB 0.628 29.392 28.738 0.044 0.000 1.182 3 Q HN 0.089 nan 8.270 nan 0.000 0.385 4 M N 1.830 121.458 119.600 0.047 0.000 2.598 4 M HA 0.566 5.046 4.480 0.000 0.000 0.317 4 M C -0.708 175.633 176.300 0.068 0.000 1.201 4 M CA -0.363 54.961 55.300 0.039 0.000 0.971 4 M CB 1.811 34.427 32.600 0.026 0.000 1.657 4 M HN 0.578 nan 8.290 nan 0.000 0.470 5 T N 2.178 116.777 114.554 0.074 0.000 3.193 5 T HA 0.588 4.938 4.350 0.000 0.000 0.332 5 T C -0.957 173.810 174.700 0.111 0.000 1.208 5 T CA -0.993 61.160 62.100 0.089 0.000 1.080 5 T CB 2.177 71.091 68.868 0.076 0.000 1.180 5 T HN 0.677 nan 8.240 nan 0.000 0.469 6 Q N 0.813 120.683 119.800 0.117 0.000 2.565 6 Q HA 0.802 5.142 4.340 0.000 0.000 0.294 6 Q C -0.754 175.306 176.000 0.100 0.000 1.005 6 Q CA -1.050 54.834 55.803 0.135 0.000 0.771 6 Q CB 1.398 30.252 28.738 0.194 0.000 1.486 6 Q HN 0.425 nan 8.270 nan 0.000 0.422 7 S N 0.473 116.226 115.700 0.089 0.000 2.484 7 S HA 0.694 5.164 4.470 0.000 0.000 0.256 7 S C -2.308 172.327 174.600 0.058 0.000 1.223 7 S CA 0.034 58.272 58.200 0.063 0.000 1.002 7 S CB 0.001 63.233 63.200 0.052 0.000 1.043 7 S HN 0.809 nan 8.310 nan 0.000 0.517 11 L N 3.265 124.542 121.223 0.090 0.000 3.679 11 L HA 0.366 4.706 4.340 0.000 0.000 0.250 11 L C -1.350 175.606 176.870 0.143 0.000 0.994 11 L CA 0.023 54.916 54.840 0.088 0.000 1.310 11 L CB 1.018 43.113 42.059 0.061 0.000 1.929 11 L HN 0.683 nan 8.230 nan 0.000 0.672 12 S N 3.378 119.160 115.700 0.137 0.000 2.422 12 S HA 0.910 5.380 4.470 0.000 0.000 0.298 12 S C 0.287 174.996 174.600 0.181 0.000 1.118 12 S CA 0.064 58.378 58.200 0.191 0.000 1.083 12 S CB 1.450 64.758 63.200 0.180 0.000 0.971 12 S HN 0.811 nan 8.310 nan 0.000 0.478 13 A N 3.046 126.016 122.820 0.250 0.000 2.483 13 A HA 0.919 5.239 4.320 0.000 0.000 0.286 13 A C -0.285 177.455 177.584 0.260 0.000 1.207 13 A CA -0.750 51.401 52.037 0.190 0.000 0.764 13 A CB 1.234 20.303 19.000 0.115 0.000 1.341 13 A HN 0.614 nan 8.150 nan 0.000 0.428 14 S N -1.156 114.649 115.700 0.174 0.000 2.739 14 S HA 0.570 5.040 4.470 0.000 0.000 0.306 14 S C -0.285 174.419 174.600 0.173 0.000 1.115 14 S CA -0.577 57.721 58.200 0.164 0.000 0.985 14 S CB 1.524 64.765 63.200 0.068 0.000 1.133 14 S HN 0.690 nan 8.310 nan 0.000 0.541 15 V N 1.929 121.936 119.914 0.155 0.000 2.540 15 V HA 0.382 4.502 4.120 0.000 0.000 0.297 15 V C 1.397 177.512 176.094 0.036 0.000 1.024 15 V CA 1.641 64.010 62.300 0.114 0.000 1.105 15 V CB -0.142 31.738 31.823 0.095 0.000 0.938 15 V HN 1.296 nan 8.190 nan 0.000 0.482 16 G N 4.181 112.976 108.800 -0.008 0.000 2.176 16 G HA2 -0.196 3.764 3.960 0.000 0.000 0.253 16 G HA3 -0.196 3.764 3.960 0.000 0.000 0.253 16 G C -0.161 174.712 174.900 -0.045 0.000 0.979 16 G CA 0.061 45.142 45.100 -0.033 0.000 0.641 16 G HN 0.720 nan 8.290 nan 0.000 0.530 17 D N 0.244 120.621 120.400 -0.038 0.000 2.350 17 D HA 0.468 5.108 4.640 0.000 0.000 0.249 17 D C 0.839 177.086 176.300 -0.088 0.000 1.119 17 D CA -0.261 53.713 54.000 -0.043 0.000 0.886 17 D CB 0.773 41.566 40.800 -0.012 0.000 1.195 17 D HN 0.425 nan 8.370 nan 0.000 0.437 18 R N 1.281 121.729 120.500 -0.087 0.000 2.582 18 R HA 0.497 4.838 4.340 0.000 0.000 0.271 18 R C -1.047 175.174 176.300 -0.132 0.000 1.078 18 R CA -0.334 55.694 56.100 -0.121 0.000 1.127 18 R CB 0.502 30.743 30.300 -0.098 0.000 1.038 18 R HN 0.259 nan 8.270 nan 0.000 0.500 19 V N 1.312 121.117 119.914 -0.182 0.000 3.188 19 V HA 0.428 4.548 4.120 0.000 0.000 0.305 19 V C -0.984 174.980 176.094 -0.216 0.000 1.232 19 V CA -0.800 61.388 62.300 -0.187 0.000 1.043 19 V CB 2.762 34.447 31.823 -0.230 0.000 1.068 19 V HN 0.873 nan 8.190 nan 0.000 0.439 20 T N 3.000 117.441 114.554 -0.188 0.000 3.143 20 T HA 0.538 4.888 4.350 0.000 0.000 0.312 20 T C -0.740 173.859 174.700 -0.169 0.000 0.986 20 T CA -0.124 61.863 62.100 -0.189 0.000 1.024 20 T CB 0.837 69.635 68.868 -0.117 0.000 1.030 20 T HN 0.454 nan 8.240 nan 0.000 0.448 21 I N 4.148 124.567 120.570 -0.253 0.000 2.313 21 I HA 0.230 4.400 4.170 0.000 0.000 0.286 21 I C 1.314 177.442 176.117 0.018 0.000 1.091 21 I CA -0.623 60.580 61.300 -0.163 0.000 1.216 21 I CB 0.627 38.447 38.000 -0.300 0.000 1.434 21 I HN 0.613 nan 8.210 nan 0.000 0.487 22 T N 2.666 117.287 114.554 0.111 0.000 2.868 22 T HA 0.283 4.633 4.350 0.000 0.000 0.292 22 T C -0.268 174.635 174.700 0.338 0.000 1.028 22 T CA -0.495 61.742 62.100 0.228 0.000 1.059 22 T CB 1.579 70.528 68.868 0.135 0.000 0.991 22 T HN 0.687 nan 8.240 nan 0.000 0.531 23 c N 5.780 124.610 118.600 0.382 0.000 2.892 23 c HA 0.563 5.133 4.570 0.000 0.000 0.360 23 c C -0.083 174.160 174.090 0.255 0.000 1.054 23 c CA -0.831 55.671 56.329 0.289 0.000 1.326 23 c CB -0.424 42.222 42.510 0.227 0.000 1.806 23 c HN 1.153 nan 8.230 nan 0.000 0.490 24 R N 4.275 124.889 120.500 0.189 0.000 2.532 24 R HA 0.863 5.203 4.340 0.000 0.000 0.272 24 R C -0.014 176.368 176.300 0.136 0.000 1.032 24 R CA -0.329 55.883 56.100 0.186 0.000 1.089 24 R CB 1.045 31.419 30.300 0.123 0.000 1.098 24 R HN 0.749 nan 8.270 nan 0.000 0.526 25 A N 0.484 123.391 122.820 0.145 0.000 2.350 25 A HA 0.395 4.715 4.320 0.000 0.000 0.318 25 A C 0.748 178.372 177.584 0.067 0.000 1.132 25 A CA -0.682 51.406 52.037 0.085 0.000 0.811 25 A CB 1.579 20.631 19.000 0.086 0.000 1.313 25 A HN 0.852 nan 8.150 nan 0.000 0.454 26 S N -0.207 115.522 115.700 0.048 0.000 2.377 26 S HA 0.105 4.575 4.470 0.000 0.000 0.223 26 S C 0.611 175.232 174.600 0.036 0.000 1.030 26 S CA 0.815 59.039 58.200 0.040 0.000 0.970 26 S CB -0.191 63.030 63.200 0.036 0.000 0.830 26 S HN 0.672 nan 8.310 nan 0.000 0.473 27 Q N 0.546 120.367 119.800 0.035 0.000 2.458 27 Q HA 0.623 4.963 4.340 0.000 0.000 0.282 27 Q C -0.900 175.109 176.000 0.015 0.000 1.106 27 Q CA -0.475 55.344 55.803 0.028 0.000 0.814 27 Q CB 1.799 30.560 28.738 0.037 0.000 1.425 27 Q HN 0.188 nan 8.270 nan 0.000 0.437 28 S N 0.581 116.270 115.700 -0.019 0.000 2.531 28 S HA 0.234 4.704 4.470 0.000 0.000 0.279 28 S C 0.767 175.202 174.600 -0.275 0.000 1.305 28 S CA -0.205 57.944 58.200 -0.084 0.000 1.058 28 S CB -0.070 63.066 63.200 -0.107 0.000 0.899 28 S HN 0.595 nan 8.310 nan 0.000 0.493 29 I N 2.569 122.986 120.570 -0.256 0.000 4.057 29 I HA 0.288 4.458 4.170 0.000 0.000 0.334 29 I C 0.969 176.717 176.117 -0.614 0.000 1.308 29 I CA 0.076 61.071 61.300 -0.508 0.000 1.125 29 I CB -0.172 37.722 38.000 -0.178 0.000 1.034 29 I HN 0.707 nan 8.210 nan 0.000 0.401 30 S N 1.986 117.519 115.700 -0.278 0.000 4.156 30 S HA -0.279 4.191 4.470 0.000 0.000 0.617 30 S C 0.760 175.536 174.600 0.295 0.000 1.870 30 S CA 1.508 59.677 58.200 -0.052 0.000 4.248 30 S CB -1.698 61.410 63.200 -0.154 0.000 0.203 30 S HN 0.655 nan 8.310 nan 0.000 0.460 31 S N 0.770 116.732 115.700 0.435 0.000 2.558 31 S HA 0.486 4.956 4.470 0.000 0.000 0.238 31 S C -0.881 173.859 174.600 0.232 0.000 1.183 31 S CA -0.217 58.194 58.200 0.351 0.000 1.185 31 S CB 0.416 63.728 63.200 0.188 0.000 1.003 31 S HN 0.526 nan 8.310 nan 0.000 0.478 32 Y N 1.268 121.534 120.300 -0.057 0.000 2.756 32 Y HA 0.409 4.959 4.550 0.000 0.000 0.300 32 Y C 0.210 175.931 175.900 -0.298 0.000 1.113 32 Y CA -0.931 57.108 58.100 -0.101 0.000 1.291 32 Y CB 0.310 38.784 38.460 0.024 0.000 1.175 32 Y HN 0.307 nan 8.280 nan 0.000 0.534 33 L N 2.692 123.718 121.223 -0.329 0.000 2.272 33 L HA 0.450 4.790 4.340 0.000 0.000 0.289 33 L C -0.891 175.700 176.870 -0.464 0.000 1.032 33 L CA 0.197 54.667 54.840 -0.617 0.000 0.810 33 L CB 0.506 41.879 42.059 -1.144 0.000 1.205 33 L HN 0.316 nan 8.230 nan 0.000 0.422 34 N N 4.552 122.971 118.700 -0.468 0.000 2.370 34 N HA 0.385 5.125 4.740 0.000 0.000 0.303 34 N C -1.480 173.768 175.510 -0.436 0.000 1.103 34 N CA -0.449 52.380 53.050 -0.367 0.000 0.848 34 N CB 1.655 39.971 38.487 -0.284 0.000 1.235 34 N HN 0.512 nan 8.380 nan 0.000 0.496 35 W N 0.787 121.971 121.300 -0.194 0.000 2.627 35 W HA 0.471 5.131 4.660 0.000 0.000 0.339 35 W C -0.791 175.627 176.519 -0.169 0.000 1.058 35 W CA -0.581 56.754 57.345 -0.016 0.000 1.223 35 W CB 1.111 30.627 29.460 0.093 0.000 1.389 35 W HN 0.391 nan 8.180 nan 0.000 0.541 36 Y N 1.095 121.730 120.300 0.558 0.000 2.457 36 Y HA 0.264 4.814 4.550 0.000 0.000 0.343 36 Y C -0.002 176.053 175.900 0.259 0.000 0.994 36 Y CA -1.272 57.045 58.100 0.363 0.000 1.031 36 Y CB 1.989 40.640 38.460 0.318 0.000 1.246 36 Y HN 0.270 nan 8.280 nan 0.000 0.449 37 Q N 2.360 122.295 119.800 0.226 0.000 2.230 37 Q HA 0.371 4.711 4.340 0.000 0.000 0.248 37 Q C -1.109 174.880 176.000 -0.019 0.000 0.915 37 Q CA -0.665 55.036 55.803 -0.170 0.000 0.900 37 Q CB 1.350 30.023 28.738 -0.108 0.000 1.229 37 Q HN 0.610 nan 8.270 nan 0.000 0.439 38 Q N 3.080 122.826 119.800 -0.090 0.000 2.878 38 Q HA 0.199 4.539 4.340 0.000 0.000 0.232 38 Q C -1.351 174.663 176.000 0.023 0.000 0.893 38 Q CA -0.406 55.423 55.803 0.043 0.000 0.742 38 Q CB 1.095 29.960 28.738 0.211 0.000 1.354 38 Q HN 0.547 nan 8.270 nan 0.000 0.466 39 K N 1.532 121.942 120.400 0.017 0.000 2.180 39 K HA 0.362 4.682 4.320 0.000 0.000 0.251 39 K C -2.322 174.305 176.600 0.044 0.000 1.014 39 K CA -1.838 54.470 56.287 0.036 0.000 0.913 39 K CB -0.165 32.358 32.500 0.038 0.000 1.008 39 K HN 0.287 nan 8.250 nan 0.000 0.490 40 P HA 0.059 nan 4.420 nan 0.000 0.264 40 P C 0.552 177.869 177.300 0.029 0.000 1.229 40 P CA 0.641 63.768 63.100 0.045 0.000 0.780 40 P CB 0.173 31.901 31.700 0.048 0.000 0.808 41 G N 2.129 110.942 108.800 0.022 0.000 2.241 41 G HA2 -0.219 3.741 3.960 0.000 0.000 0.244 41 G HA3 -0.219 3.741 3.960 0.000 0.000 0.244 41 G C 0.652 175.555 174.900 0.005 0.000 0.998 41 G CA -0.089 45.018 45.100 0.011 0.000 0.621 41 G HN 0.447 nan 8.290 nan 0.000 0.519 42 K N -0.022 120.384 120.400 0.009 0.000 2.627 42 K HA 0.726 5.046 4.320 0.000 0.000 0.269 42 K C 0.686 177.283 176.600 -0.005 0.000 1.029 42 K CA -0.356 55.933 56.287 0.005 0.000 1.026 42 K CB 0.516 33.023 32.500 0.012 0.000 1.350 42 K HN 0.193 nan 8.250 nan 0.000 0.506 43 V N 2.367 122.279 119.914 -0.003 0.000 2.532 43 V HA 0.256 4.376 4.120 0.000 0.000 0.295 43 V C -2.210 173.884 176.094 -0.001 0.000 1.041 43 V CA -1.941 60.351 62.300 -0.013 0.000 0.926 43 V CB 1.262 33.081 31.823 -0.007 0.000 0.992 43 V HN 0.599 nan 8.190 nan 0.000 0.457 44 P HA 0.164 nan 4.420 nan 0.000 0.264 44 P C -0.722 176.644 177.300 0.111 0.000 1.193 44 P CA -0.040 63.072 63.100 0.019 0.000 0.763 44 P CB 0.374 32.010 31.700 -0.108 0.000 0.810 45 K N 3.307 123.808 120.400 0.167 0.000 2.138 45 K HA 0.421 4.741 4.320 0.000 0.000 0.263 45 K C -0.663 176.115 176.600 0.296 0.000 0.965 45 K CA -0.956 55.431 56.287 0.167 0.000 0.868 45 K CB 0.654 33.200 32.500 0.076 0.000 1.083 45 K HN 0.237 nan 8.250 nan 0.000 0.443 46 L N 5.065 126.420 121.223 0.219 0.000 2.380 46 L HA 0.212 4.552 4.340 0.000 0.000 0.273 46 L C -0.028 176.842 176.870 0.001 0.000 1.138 46 L CA 0.427 55.305 54.840 0.063 0.000 0.832 46 L CB 0.982 43.062 42.059 0.034 0.000 1.124 46 L HN 0.952 nan 8.230 nan 0.000 0.454 47 L N 4.465 125.653 121.223 -0.059 0.000 2.694 47 L HA 0.493 4.833 4.340 0.000 0.000 0.228 47 L C -0.134 176.776 176.870 0.066 0.000 1.048 47 L CA 0.062 54.918 54.840 0.026 0.000 0.887 47 L CB 0.470 42.612 42.059 0.138 0.000 1.265 47 L HN 0.519 nan 8.230 nan 0.000 0.492 48 I N -0.659 119.956 120.570 0.074 0.000 2.913 48 I HA 0.297 4.467 4.170 0.000 0.000 0.302 48 I C -1.691 174.453 176.117 0.044 0.000 1.246 48 I CA -0.855 60.504 61.300 0.098 0.000 1.010 48 I CB 2.446 40.652 38.000 0.342 0.000 1.259 48 I HN -0.014 nan 8.210 nan 0.000 0.434 49 Y N 2.339 122.607 120.300 -0.054 0.000 2.544 49 Y HA 0.730 5.280 4.550 0.000 0.000 0.342 49 Y C 0.036 175.888 175.900 -0.080 0.000 1.062 49 Y CA -1.110 56.922 58.100 -0.115 0.000 1.023 49 Y CB 1.483 39.872 38.460 -0.118 0.000 1.308 49 Y HN 0.791 nan 8.280 nan 0.000 0.457 50 A N 1.641 124.456 122.820 -0.008 0.000 2.876 50 A HA 0.159 4.479 4.320 0.000 0.000 0.287 50 A C 1.550 179.115 177.584 -0.032 0.000 1.455 50 A CA 1.731 53.732 52.037 -0.060 0.000 0.744 50 A CB -2.245 16.738 19.000 -0.028 0.000 1.041 50 A HN 2.887 nan 8.150 nan 0.000 0.500 51 A N -2.325 120.502 122.820 0.011 0.000 2.617 51 A HA -0.155 4.165 4.320 0.000 0.000 0.236 51 A C 2.050 179.728 177.584 0.156 0.000 0.514 51 A CA 2.885 55.016 52.037 0.157 0.000 1.126 51 A CB -2.192 16.962 19.000 0.257 0.000 1.393 51 A HN 2.664 nan 8.150 nan 0.000 0.693 52 S N -2.324 113.389 115.700 0.022 0.000 3.088 52 S HA 0.499 4.969 4.470 0.000 0.000 0.249 52 S C -0.123 174.398 174.600 -0.132 0.000 0.877 52 S CA 0.824 59.026 58.200 0.004 0.000 1.184 52 S CB -0.160 63.057 63.200 0.028 0.000 1.170 52 S HN 1.139 nan 8.310 nan 0.000 0.603 53 S N 2.636 118.120 115.700 -0.360 0.000 2.409 53 S HA 0.436 4.906 4.470 0.000 0.000 0.308 53 S C -0.107 174.167 174.600 -0.544 0.000 1.080 53 S CA -0.466 57.391 58.200 -0.572 0.000 1.081 53 S CB 0.414 62.982 63.200 -1.053 0.000 1.009 53 S HN 0.462 nan 8.310 nan 0.000 0.502 54 L N 4.231 125.329 121.223 -0.207 0.000 2.825 54 L HA -0.019 4.321 4.340 0.000 0.000 0.278 54 L C 0.792 177.671 176.870 0.015 0.000 1.125 54 L CA 0.490 55.286 54.840 -0.073 0.000 1.023 54 L CB -0.506 41.541 42.059 -0.020 0.000 1.377 54 L HN 0.604 nan 8.230 nan 0.000 0.471 55 Q N 2.924 122.780 119.800 0.093 0.000 2.342 55 Q HA -0.088 4.253 4.340 0.000 0.000 0.330 55 Q C 0.342 176.414 176.000 0.121 0.000 1.117 55 Q CA 0.737 56.684 55.803 0.241 0.000 1.010 55 Q CB 0.449 29.277 28.738 0.150 0.000 1.204 55 Q HN 0.611 nan 8.270 nan 0.000 0.400 56 S N 2.716 118.488 115.700 0.120 0.000 2.626 56 S HA 0.309 4.779 4.470 0.000 0.000 0.303 56 S C 0.803 175.415 174.600 0.020 0.000 1.256 56 S CA 1.220 59.455 58.200 0.058 0.000 1.069 56 S CB -0.749 62.473 63.200 0.036 0.000 0.807 56 S HN 1.393 nan 8.310 nan 0.000 0.500 57 G N 2.915 111.720 108.800 0.009 0.000 2.137 57 G HA2 -0.202 3.758 3.960 0.000 0.000 0.237 57 G HA3 -0.202 3.758 3.960 0.000 0.000 0.237 57 G C -0.011 174.865 174.900 -0.039 0.000 1.002 57 G CA 0.043 45.137 45.100 -0.010 0.000 0.702 57 G HN 0.864 nan 8.290 nan 0.000 0.515 58 V N 1.113 120.996 119.914 -0.052 0.000 2.539 58 V HA 0.508 4.628 4.120 0.000 0.000 0.292 58 V C -1.010 175.044 176.094 -0.066 0.000 1.045 58 V CA -1.413 60.811 62.300 -0.126 0.000 0.945 58 V CB 1.526 33.252 31.823 -0.162 0.000 0.993 58 V HN 0.177 nan 8.190 nan 0.000 0.464 59 P HA 0.094 nan 4.420 nan 0.000 0.271 59 P C 0.653 178.054 177.300 0.168 0.000 1.233 59 P CA -0.091 63.061 63.100 0.087 0.000 0.789 59 P CB 0.490 32.300 31.700 0.183 0.000 0.951 60 S N 1.038 116.814 115.700 0.127 0.000 2.527 60 S HA -0.072 4.398 4.470 0.000 0.000 0.222 60 S C 1.392 176.045 174.600 0.087 0.000 0.985 60 S CA -0.020 58.236 58.200 0.093 0.000 0.921 60 S CB -0.554 62.672 63.200 0.044 0.000 0.772 60 S HN 0.514 nan 8.310 nan 0.000 0.529 61 R N -0.303 120.268 120.500 0.118 0.000 2.339 61 R HA 0.206 4.546 4.340 0.000 0.000 0.199 61 R C -0.713 175.484 176.300 -0.172 0.000 1.018 61 R CA 0.225 56.303 56.100 -0.037 0.000 1.036 61 R CB -0.507 29.745 30.300 -0.080 0.000 0.899 61 R HN 0.379 nan 8.270 nan 0.000 0.473 62 F N 1.419 121.323 119.950 -0.077 0.000 2.443 62 F HA 0.401 4.928 4.527 0.000 0.000 0.335 62 F C 0.011 175.753 175.800 -0.097 0.000 1.104 62 F CA -0.671 57.267 58.000 -0.103 0.000 1.013 62 F CB 2.070 41.027 39.000 -0.072 0.000 1.136 62 F HN 0.055 nan 8.300 nan 0.000 0.470 63 S N 1.075 116.783 115.700 0.012 0.000 2.566 63 S HA 0.827 5.297 4.470 0.000 0.000 0.273 63 S C -0.691 173.881 174.600 -0.045 0.000 1.157 63 S CA -0.862 57.330 58.200 -0.014 0.000 0.938 63 S CB 1.306 64.481 63.200 -0.042 0.000 1.087 63 S HN 0.931 nan 8.310 nan 0.000 0.474 64 G N 0.723 109.534 108.800 0.018 0.000 2.537 64 G HA2 0.863 4.823 3.960 0.000 0.000 0.323 64 G HA3 0.863 4.823 3.960 0.000 0.000 0.323 64 G C -0.514 174.463 174.900 0.127 0.000 1.207 64 G CA -0.459 44.705 45.100 0.107 0.000 0.976 64 G HN 1.982 nan 8.290 nan 0.000 0.487 65 S N -1.743 114.094 115.700 0.228 0.000 2.686 65 S HA 0.789 5.259 4.470 0.000 0.000 0.273 65 S C -0.338 174.357 174.600 0.160 0.000 1.060 65 S CA 0.476 58.762 58.200 0.144 0.000 0.845 65 S CB 1.170 64.400 63.200 0.050 0.000 1.086 65 S HN 2.751 nan 8.310 nan 0.000 0.461 66 G N 0.157 108.952 108.800 -0.008 0.000 2.359 66 G HA2 0.532 4.493 3.960 0.000 0.000 0.303 66 G HA3 0.532 4.493 3.960 0.000 0.000 0.303 66 G C -0.825 173.797 174.900 -0.464 0.000 1.293 66 G CA 0.332 45.232 45.100 -0.333 0.000 0.964 66 G HN 2.508 nan 8.290 nan 0.000 0.531 67 S N -1.380 113.776 115.700 -0.908 0.000 2.482 67 S HA 0.727 5.197 4.470 0.000 0.000 0.295 67 S C 0.660 175.037 174.600 -0.372 0.000 1.038 67 S CA 0.763 58.699 58.200 -0.441 0.000 0.968 67 S CB 1.010 64.109 63.200 -0.168 0.000 1.182 67 S HN 3.060 nan 8.310 nan 0.000 0.441 68 G N 3.330 112.114 108.800 -0.026 0.000 4.045 68 G HA2 -0.282 3.678 3.960 0.000 0.000 0.261 68 G HA3 -0.282 3.678 3.960 0.000 0.000 0.261 68 G C 0.942 175.995 174.900 0.255 0.000 1.772 68 G CA 0.914 46.037 45.100 0.039 0.000 1.264 68 G HN 2.007 nan 8.290 nan 0.000 0.609 69 T N -1.562 113.034 114.554 0.070 0.000 3.087 69 T HA 0.338 4.688 4.350 0.000 0.000 0.237 69 T C 0.528 175.338 174.700 0.183 0.000 0.990 69 T CA 1.236 63.461 62.100 0.209 0.000 1.160 69 T CB 0.084 68.997 68.868 0.075 0.000 0.923 69 T HN 0.396 nan 8.240 nan 0.000 0.442 70 D N 1.593 121.902 120.400 -0.152 0.000 2.389 70 D HA 0.515 5.155 4.640 0.000 0.000 0.247 70 D C -1.144 174.851 176.300 -0.508 0.000 1.128 70 D CA 0.270 54.176 54.000 -0.156 0.000 0.884 70 D CB 0.302 41.008 40.800 -0.158 0.000 1.194 70 D HN 0.334 nan 8.370 nan 0.000 0.441 71 F N 0.132 120.128 119.950 0.078 0.000 2.596 71 F HA 0.325 4.852 4.527 0.000 0.000 0.311 71 F C 0.239 176.207 175.800 0.279 0.000 1.116 71 F CA -0.706 57.377 58.000 0.140 0.000 0.957 71 F CB 2.335 41.374 39.000 0.066 0.000 1.250 71 F HN -0.050 nan 8.300 nan 0.000 0.444 72 T N 4.046 118.862 114.554 0.437 0.000 2.848 72 T HA 0.585 4.935 4.350 0.000 0.000 0.285 72 T C -1.480 173.329 174.700 0.181 0.000 0.995 72 T CA -0.527 61.754 62.100 0.303 0.000 0.970 72 T CB 1.264 70.187 68.868 0.092 0.000 0.976 72 T HN 0.603 nan 8.240 nan 0.000 0.441 73 L N 4.138 125.209 121.223 -0.253 0.000 2.298 73 L HA 0.689 5.029 4.340 0.000 0.000 0.284 73 L C -0.436 176.132 176.870 -0.503 0.000 1.013 73 L CA -0.220 54.160 54.840 -0.766 0.000 0.824 73 L CB 1.229 42.125 42.059 -1.938 0.000 1.221 73 L HN 0.589 nan 8.230 nan 0.000 0.418 74 T N 5.500 119.837 114.554 -0.361 0.000 2.945 74 T HA 0.597 4.947 4.350 0.000 0.000 0.286 74 T C -0.082 174.380 174.700 -0.397 0.000 1.025 74 T CA -0.314 61.599 62.100 -0.312 0.000 1.039 74 T CB 1.721 70.472 68.868 -0.195 0.000 1.068 74 T HN 0.499 nan 8.240 nan 0.000 0.497 75 I N 2.278 122.598 120.570 -0.417 0.000 2.854 75 I HA 0.089 4.259 4.170 0.000 0.000 0.280 75 I C 1.592 177.492 176.117 -0.362 0.000 1.482 75 I CA -0.432 60.540 61.300 -0.547 0.000 0.884 75 I CB 0.914 38.461 38.000 -0.755 0.000 1.600 75 I HN 0.833 nan 8.210 nan 0.000 0.585 76 S N 2.156 117.702 115.700 -0.255 0.000 2.451 76 S HA -0.276 4.194 4.470 0.000 0.000 0.272 76 S C 0.981 175.483 174.600 -0.163 0.000 1.136 76 S CA 1.963 60.060 58.200 -0.172 0.000 1.209 76 S CB -0.239 62.886 63.200 -0.125 0.000 1.130 76 S HN 0.577 nan 8.310 nan 0.000 0.440 77 S N 0.107 115.700 115.700 -0.179 0.000 2.571 77 S HA 0.640 5.110 4.470 0.000 0.000 0.284 77 S C -0.898 173.591 174.600 -0.184 0.000 1.128 77 S CA -0.967 57.145 58.200 -0.146 0.000 0.970 77 S CB 1.074 64.219 63.200 -0.091 0.000 1.039 77 S HN 0.401 nan 8.310 nan 0.000 0.485 78 L N 3.982 125.102 121.223 -0.173 0.000 2.452 78 L HA 0.511 4.851 4.340 0.000 0.000 0.267 78 L C 0.029 176.835 176.870 -0.107 0.000 1.188 78 L CA 0.799 55.517 54.840 -0.202 0.000 0.821 78 L CB 0.839 42.773 42.059 -0.208 0.000 1.102 78 L HN 0.658 nan 8.230 nan 0.000 0.470 79 Q N 4.297 124.036 119.800 -0.101 0.000 2.331 79 Q HA 0.322 4.663 4.340 0.000 0.000 0.272 79 Q C -1.847 174.189 176.000 0.060 0.000 1.062 79 Q CA -1.728 54.078 55.803 0.004 0.000 0.806 79 Q CB 1.921 30.680 28.738 0.036 0.000 1.312 79 Q HN 0.349 nan 8.270 nan 0.000 0.431 80 P HA -0.257 nan 4.420 nan 0.000 0.219 80 P C 0.603 178.070 177.300 0.279 0.000 1.151 80 P CA 1.682 64.948 63.100 0.275 0.000 0.850 80 P CB 0.315 32.115 31.700 0.167 0.000 0.784 81 E N -0.558 119.741 120.200 0.166 0.000 2.359 81 E HA -0.017 4.333 4.350 0.000 0.000 0.187 81 E C 0.083 176.786 176.600 0.172 0.000 1.081 81 E CA 0.283 56.781 56.400 0.162 0.000 0.929 81 E CB -0.601 29.172 29.700 0.121 0.000 1.086 81 E HN 0.256 nan 8.360 nan 0.000 0.462 82 D N 0.276 120.736 120.400 0.099 0.000 2.395 82 D HA 0.109 4.749 4.640 0.000 0.000 0.213 82 D C -0.651 175.645 176.300 -0.007 0.000 1.110 82 D CA -0.179 53.885 54.000 0.107 0.000 0.835 82 D CB -0.124 40.629 40.800 -0.078 0.000 0.965 82 D HN 0.137 nan 8.370 nan 0.000 0.505 83 F N 1.673 121.735 119.950 0.187 0.000 2.406 83 F HA 0.475 5.002 4.527 0.000 0.000 0.358 83 F C 0.786 176.672 175.800 0.144 0.000 1.161 83 F CA -0.413 57.689 58.000 0.171 0.000 1.185 83 F CB 0.698 39.763 39.000 0.108 0.000 1.421 83 F HN -0.170 nan 8.300 nan 0.000 0.576 84 A N 1.548 124.531 122.820 0.273 0.000 2.525 84 A HA 0.840 5.160 4.320 0.000 0.000 0.291 84 A C -0.618 176.973 177.584 0.012 0.000 1.268 84 A CA -0.730 51.342 52.037 0.057 0.000 0.712 84 A CB 1.031 19.939 19.000 -0.152 0.000 1.320 84 A HN 0.243 nan 8.150 nan 0.000 0.456 85 T N 0.753 115.241 114.554 -0.110 0.000 2.829 85 T HA 0.589 4.939 4.350 0.000 0.000 0.282 85 T C -1.574 172.968 174.700 -0.263 0.000 0.990 85 T CA 0.394 62.447 62.100 -0.079 0.000 1.028 85 T CB 0.250 69.095 68.868 -0.039 0.000 0.951 85 T HN 0.315 nan 8.240 nan 0.000 0.460 86 Y N 2.023 122.309 120.300 -0.023 0.000 2.328 86 Y HA 0.492 5.042 4.550 0.000 0.000 0.337 86 Y C -0.620 175.342 175.900 0.104 0.000 0.966 86 Y CA -1.053 57.137 58.100 0.150 0.000 1.136 86 Y CB 0.899 39.457 38.460 0.163 0.000 1.170 86 Y HN 0.571 nan 8.280 nan 0.000 0.470 87 Y N 2.068 122.670 120.300 0.504 0.000 2.352 87 Y HA 0.528 5.078 4.550 0.000 0.000 0.339 87 Y C 0.253 176.478 175.900 0.542 0.000 0.992 87 Y CA -1.506 56.874 58.100 0.465 0.000 1.100 87 Y CB 1.136 39.810 38.460 0.356 0.000 1.192 87 Y HN 0.692 nan 8.280 nan 0.000 0.458 88 c N 1.849 120.705 118.600 0.427 0.000 2.364 88 c HA 0.735 5.305 4.570 0.000 0.000 0.356 88 c C -0.405 173.667 174.090 -0.029 0.000 1.201 88 c CA -0.781 55.490 56.329 -0.097 0.000 2.227 88 c CB 1.091 43.193 42.510 -0.681 0.000 2.387 88 c HN 0.843 nan 8.230 nan 0.000 0.546 89 Q N 0.998 120.641 119.800 -0.260 0.000 2.375 89 Q HA 0.351 4.691 4.340 0.000 0.000 0.271 89 Q C -1.321 174.427 176.000 -0.420 0.000 1.074 89 Q CA -0.247 55.303 55.803 -0.422 0.000 0.808 89 Q CB 2.100 30.563 28.738 -0.457 0.000 1.327 89 Q HN 0.882 nan 8.270 nan 0.000 0.441 90 Q N 1.609 121.181 119.800 -0.379 0.000 2.325 90 Q HA 0.338 4.678 4.340 0.000 0.000 0.262 90 Q C -0.843 175.008 176.000 -0.248 0.000 0.968 90 Q CA 0.075 55.723 55.803 -0.258 0.000 0.877 90 Q CB 1.715 30.360 28.738 -0.155 0.000 1.253 90 Q HN 0.778 nan 8.270 nan 0.000 0.448 91 S N 3.526 119.145 115.700 -0.135 0.000 2.566 91 S HA -0.023 4.447 4.470 0.000 0.000 0.234 91 S C 1.115 175.865 174.600 0.251 0.000 1.075 91 S CA -0.169 57.957 58.200 -0.123 0.000 0.926 91 S CB -0.321 62.849 63.200 -0.049 0.000 0.811 91 S HN 0.669 nan 8.310 nan 0.000 0.518 92 Y N 3.332 123.700 120.300 0.113 0.000 1.844 92 Y HA -0.237 4.313 4.550 0.000 0.000 0.223 92 Y C 1.518 177.365 175.900 -0.088 0.000 1.102 92 Y CA 1.542 59.468 58.100 -0.291 0.000 1.022 92 Y CB -1.081 37.095 38.460 -0.472 0.000 0.874 92 Y HN 0.252 nan 8.280 nan 0.000 0.522 93 S N -0.081 115.638 115.700 0.031 0.000 2.593 93 S HA -0.142 4.328 4.470 0.000 0.000 0.300 93 S C 1.397 176.011 174.600 0.023 0.000 1.267 93 S CA 0.594 58.781 58.200 -0.021 0.000 1.065 93 S CB 0.582 63.814 63.200 0.054 0.000 0.807 93 S HN 0.610 nan 8.310 nan 0.000 0.499 94 T N 3.112 117.635 114.554 -0.052 0.000 2.897 94 T HA -0.104 4.246 4.350 0.000 0.000 0.271 94 T C 1.209 175.866 174.700 -0.073 0.000 1.084 94 T CA 1.499 63.565 62.100 -0.058 0.000 1.123 94 T CB -0.519 68.294 68.868 -0.092 0.000 0.865 94 T HN 0.826 nan 8.240 nan 0.000 0.496 95 S N 1.425 117.118 115.700 -0.011 0.000 3.811 95 S HA 0.176 4.646 4.470 0.000 0.000 0.205 95 S C -0.086 174.570 174.600 0.092 0.000 1.445 95 S CA -0.685 57.517 58.200 0.003 0.000 1.097 95 S CB -1.223 61.983 63.200 0.009 0.000 1.350 95 S HN 0.636 nan 8.310 nan 0.000 0.471 96 H N 1.585 120.643 119.070 -0.020 0.000 3.192 96 H HA -0.042 4.514 4.556 0.000 0.000 0.304 96 H C 0.081 175.391 175.328 -0.030 0.000 0.961 96 H CA 0.653 56.674 56.048 -0.046 0.000 1.342 96 H CB 0.268 29.995 29.762 -0.058 0.000 1.242 96 H HN 0.439 nan 8.280 nan 0.000 0.583 97 T N 3.823 118.389 114.554 0.020 0.000 2.982 97 T HA 0.296 4.646 4.350 0.000 0.000 0.321 97 T C -0.799 173.880 174.700 -0.035 0.000 1.229 97 T CA -0.792 61.342 62.100 0.057 0.000 1.044 97 T CB 1.088 69.997 68.868 0.068 0.000 1.184 97 T HN 0.221 nan 8.240 nan 0.000 0.477 98 F N 0.759 120.725 119.950 0.026 0.000 2.457 98 F HA 0.736 5.263 4.527 0.000 0.000 0.330 98 F C 1.327 177.167 175.800 0.067 0.000 1.069 98 F CA -0.347 57.679 58.000 0.043 0.000 1.009 98 F CB 0.869 39.905 39.000 0.059 0.000 1.276 98 F HN 0.712 nan 8.300 nan 0.000 0.492 99 G N -0.483 108.521 108.800 0.340 0.000 2.525 99 G HA2 0.324 4.284 3.960 0.000 0.000 0.287 99 G HA3 0.324 4.284 3.960 0.000 0.000 0.287 99 G C 0.202 175.261 174.900 0.264 0.000 1.350 99 G CA -0.416 44.820 45.100 0.227 0.000 1.039 99 G HN 0.737 nan 8.290 nan 0.000 0.513 100 Q N -1.468 118.441 119.800 0.181 0.000 2.331 100 Q HA 0.363 4.703 4.340 0.000 0.000 0.203 100 Q C 0.918 176.983 176.000 0.109 0.000 0.944 100 Q CA 0.637 56.534 55.803 0.155 0.000 0.892 100 Q CB 0.111 28.908 28.738 0.099 0.000 0.983 100 Q HN 1.485 nan 8.270 nan 0.000 0.482 101 G N 0.002 108.812 108.800 0.016 0.000 2.911 101 G HA2 -0.100 3.861 3.960 0.000 0.000 0.686 101 G HA3 -0.100 3.861 3.960 0.000 0.000 0.686 101 G C -0.865 173.944 174.900 -0.152 0.000 1.136 101 G CA -0.338 44.557 45.100 -0.342 0.000 0.764 101 G HN 0.088 nan 8.290 nan 0.000 0.626 102 T N 2.051 116.560 114.554 -0.076 0.000 2.786 102 T HA 0.544 4.895 4.350 0.000 0.000 0.283 102 T C 0.255 175.002 174.700 0.078 0.000 0.992 102 T CA -0.502 61.620 62.100 0.037 0.000 0.954 102 T CB 1.345 70.272 68.868 0.098 0.000 0.934 102 T HN 0.702 nan 8.240 nan 0.000 0.440 103 K N 4.839 125.286 120.400 0.077 0.000 2.264 103 K HA 0.448 4.768 4.320 0.000 0.000 0.277 103 K C -0.685 176.030 176.600 0.192 0.000 1.067 103 K CA -0.581 55.787 56.287 0.135 0.000 0.900 103 K CB 0.422 32.984 32.500 0.104 0.000 1.124 103 K HN 0.519 nan 8.250 nan 0.000 0.469 104 L N 4.982 126.370 121.223 0.276 0.000 2.290 104 L HA 0.222 4.562 4.340 0.000 0.000 0.284 104 L C 0.100 177.319 176.870 0.580 0.000 1.078 104 L CA -0.096 54.937 54.840 0.323 0.000 0.815 104 L CB 0.921 43.094 42.059 0.189 0.000 1.162 104 L HN 0.741 nan 8.230 nan 0.000 0.435 105 E N 3.936 124.422 120.200 0.476 0.000 2.256 105 E HA 0.480 4.830 4.350 0.000 0.000 0.267 105 E C -1.016 175.565 176.600 -0.031 0.000 0.892 105 E CA -1.032 55.502 56.400 0.224 0.000 0.775 105 E CB 1.739 31.545 29.700 0.177 0.000 1.207 105 E HN 0.342 nan 8.360 nan 0.000 0.420 106 I N 2.521 122.564 120.570 -0.878 0.000 2.505 106 I HA 0.080 4.251 4.170 0.000 0.000 0.287 106 I C 0.687 176.734 176.117 -0.116 0.000 1.104 106 I CA 0.156 61.014 61.300 -0.735 0.000 1.387 106 I CB 0.005 37.475 38.000 -0.884 0.000 1.404 106 I HN 0.458 nan 8.210 nan 0.000 0.528 107 K N 7.813 128.236 120.400 0.039 0.000 2.185 107 K HA 0.606 4.926 4.320 0.000 0.000 0.271 107 K C -0.084 176.396 176.600 -0.201 0.000 1.013 107 K CA -0.426 55.919 56.287 0.097 0.000 0.943 107 K CB 0.839 33.428 32.500 0.148 0.000 0.998 107 K HN 0.846 nan 8.250 nan 0.000 0.468 108 R N -0.274 119.908 120.500 -0.531 0.000 3.014 108 R HA 0.268 4.609 4.340 0.000 0.000 0.262 108 R C -0.996 175.051 176.300 -0.421 0.000 1.066 108 R CA -1.013 54.782 56.100 -0.509 0.000 0.939 108 R CB -0.004 29.923 30.300 -0.621 0.000 1.372 108 R HN 0.598 nan 8.270 nan 0.000 0.431 109 T N -0.865 113.534 114.554 -0.259 0.000 2.909 109 T HA 0.434 4.784 4.350 0.000 0.000 0.289 109 T C 0.763 175.461 174.700 -0.002 0.000 1.005 109 T CA -0.820 61.231 62.100 -0.082 0.000 1.084 109 T CB 1.268 70.111 68.868 -0.042 0.000 0.975 109 T HN 0.307 nan 8.240 nan 0.000 0.509 110 V N 1.180 121.178 119.914 0.139 0.000 3.484 110 V HA 0.425 4.545 4.120 0.000 0.000 0.304 110 V C 0.854 177.074 176.094 0.211 0.000 1.116 110 V CA 0.587 63.034 62.300 0.245 0.000 1.187 110 V CB 0.580 32.489 31.823 0.143 0.000 1.062 110 V HN 1.379 nan 8.190 nan 0.000 0.489 111 A N 2.325 125.335 122.820 0.316 0.000 2.601 111 A HA 0.660 4.980 4.320 0.000 0.000 0.292 111 A C -0.105 177.695 177.584 0.360 0.000 1.284 111 A CA 0.043 52.236 52.037 0.261 0.000 0.893 111 A CB -0.137 18.977 19.000 0.190 0.000 1.440 111 A HN 1.727 nan 8.150 nan 0.000 0.510 112 A N 3.383 126.413 122.820 0.351 0.000 2.624 112 A HA 0.452 4.772 4.320 0.000 0.000 0.231 112 A C -1.720 176.006 177.584 0.237 0.000 1.034 112 A CA 0.294 52.575 52.037 0.408 0.000 0.754 112 A CB -0.448 18.683 19.000 0.218 0.000 0.953 112 A HN 0.568 nan 8.150 nan 0.000 0.509 113 P HA 0.150 nan 4.420 nan 0.000 0.275 113 P C -0.499 176.862 177.300 0.102 0.000 1.228 113 P CA -0.184 63.031 63.100 0.192 0.000 0.786 113 P CB 0.837 32.572 31.700 0.058 0.000 0.927 114 S N 1.343 117.132 115.700 0.149 0.000 2.430 114 S HA 0.263 4.733 4.470 0.000 0.000 0.289 114 S C 0.383 174.900 174.600 -0.138 0.000 1.143 114 S CA -0.569 57.644 58.200 0.021 0.000 1.067 114 S CB 0.077 63.393 63.200 0.192 0.000 0.964 114 S HN 0.171 nan 8.310 nan 0.000 0.485 115 V N 4.767 124.431 119.914 -0.417 0.000 2.785 115 V HA 0.615 4.736 4.120 0.000 0.000 0.300 115 V C -0.305 175.202 176.094 -0.978 0.000 1.062 115 V CA -0.136 61.907 62.300 -0.429 0.000 1.029 115 V CB 0.408 32.083 31.823 -0.246 0.000 1.024 115 V HN 0.774 nan 8.190 nan 0.000 0.477 116 F N 1.442 121.427 119.950 0.058 0.000 3.016 116 F HA 0.710 5.238 4.527 0.000 0.000 0.324 116 F C -0.356 175.521 175.800 0.129 0.000 1.196 116 F CA -0.803 57.282 58.000 0.143 0.000 0.929 116 F CB 1.731 40.859 39.000 0.214 0.000 1.440 116 F HN 0.343 nan 8.300 nan 0.000 0.505 117 I N 1.744 122.608 120.570 0.489 0.000 2.365 117 I HA 0.194 4.364 4.170 0.000 0.000 0.230 117 I C -1.830 174.613 176.117 0.543 0.000 1.392 117 I CA 0.008 61.525 61.300 0.361 0.000 1.262 117 I CB 0.056 38.203 38.000 0.245 0.000 1.681 117 I HN 0.439 nan 8.210 nan 0.000 0.426 118 F N 7.193 127.235 119.950 0.154 0.000 2.495 118 F HA 0.353 4.880 4.527 0.000 0.000 0.365 118 F C -1.579 174.294 175.800 0.123 0.000 1.090 118 F CA -1.789 56.294 58.000 0.138 0.000 1.235 118 F CB 0.445 39.502 39.000 0.094 0.000 1.119 118 F HN 0.216 nan 8.300 nan 0.000 0.562 119 P HA 0.148 nan 4.420 nan 0.000 0.276 119 P C -2.634 174.826 177.300 0.267 0.000 1.252 119 P CA -1.613 61.753 63.100 0.444 0.000 0.802 119 P CB 0.360 32.419 31.700 0.599 0.000 1.035 120 P HA 0.059 nan 4.420 nan 0.000 0.279 120 P C -0.054 177.285 177.300 0.066 0.000 1.239 120 P CA -0.048 63.090 63.100 0.063 0.000 0.789 120 P CB 0.435 32.086 31.700 -0.083 0.000 0.933 121 S N 1.401 117.125 115.700 0.041 0.000 2.549 121 S HA 0.085 4.555 4.470 0.000 0.000 0.279 121 S C 0.684 175.290 174.600 0.010 0.000 1.321 121 S CA -0.366 57.854 58.200 0.033 0.000 1.054 121 S CB 0.317 63.534 63.200 0.029 0.000 0.899 121 S HN 0.287 nan 8.310 nan 0.000 0.497 122 D N 2.167 122.578 120.400 0.018 0.000 2.218 122 D HA -0.066 4.574 4.640 0.000 0.000 0.204 122 D C 1.531 177.832 176.300 0.001 0.000 0.976 122 D CA 1.138 55.145 54.000 0.011 0.000 0.853 122 D CB -0.206 40.607 40.800 0.021 0.000 0.939 122 D HN 0.722 nan 8.370 nan 0.000 0.481 123 E N 0.429 120.630 120.200 0.003 0.000 2.209 123 E HA -0.211 4.139 4.350 0.000 0.000 0.196 123 E C 1.875 178.470 176.600 -0.008 0.000 0.993 123 E CA 0.770 57.170 56.400 0.000 0.000 0.819 123 E CB -0.293 29.409 29.700 0.003 0.000 0.745 123 E HN 0.507 nan 8.360 nan 0.000 0.477 124 Q N 0.286 120.077 119.800 -0.016 0.000 1.984 124 Q HA -0.022 4.318 4.340 0.000 0.000 0.196 124 Q C 2.135 178.110 176.000 -0.041 0.000 0.975 124 Q CA 0.640 56.424 55.803 -0.031 0.000 0.827 124 Q CB -0.201 28.510 28.738 -0.045 0.000 0.894 124 Q HN 0.276 nan 8.270 nan 0.000 0.438 125 L N 0.926 122.118 121.223 -0.051 0.000 2.151 125 L HA -0.268 4.072 4.340 0.000 0.000 0.215 125 L C 2.394 179.253 176.870 -0.018 0.000 1.084 125 L CA 1.143 55.954 54.840 -0.049 0.000 0.764 125 L CB -0.393 41.646 42.059 -0.033 0.000 0.891 125 L HN 0.198 nan 8.230 nan 0.000 0.435 126 K N 0.289 120.682 120.400 -0.011 0.000 2.009 126 K HA -0.131 4.189 4.320 0.000 0.000 0.210 126 K C 2.121 178.717 176.600 -0.007 0.000 1.049 126 K CA 1.678 57.963 56.287 -0.004 0.000 0.929 126 K CB -0.713 31.786 32.500 -0.002 0.000 0.714 126 K HN 0.389 nan 8.250 nan 0.000 0.440 127 S N -1.091 114.602 115.700 -0.013 0.000 2.653 127 S HA 0.108 4.578 4.470 0.000 0.000 0.233 127 S C 1.466 176.056 174.600 -0.016 0.000 0.970 127 S CA 0.750 58.941 58.200 -0.014 0.000 0.947 127 S CB -0.424 62.766 63.200 -0.017 0.000 0.771 127 S HN 0.458 nan 8.310 nan 0.000 0.538 128 G N 1.252 110.042 108.800 -0.016 0.000 3.206 128 G HA2 -0.353 3.607 3.960 0.000 0.000 0.217 128 G HA3 -0.353 3.607 3.960 0.000 0.000 0.217 128 G C 0.576 175.460 174.900 -0.027 0.000 1.350 128 G CA 0.455 45.547 45.100 -0.013 0.000 0.836 128 G HN 1.306 nan 8.290 nan 0.000 0.548 129 T N -0.606 113.924 114.554 -0.041 0.000 2.667 129 T HA 0.687 5.037 4.350 0.000 0.000 0.305 129 T C 0.251 174.880 174.700 -0.119 0.000 1.022 129 T CA 1.049 63.112 62.100 -0.063 0.000 0.995 129 T CB 1.553 70.386 68.868 -0.059 0.000 1.026 129 T HN 2.162 nan 8.240 nan 0.000 0.527 130 A N 0.333 123.054 122.820 -0.165 0.000 2.455 130 A HA 0.638 4.958 4.320 0.000 0.000 0.300 130 A C -0.352 177.085 177.584 -0.245 0.000 1.040 130 A CA -0.844 51.016 52.037 -0.294 0.000 0.697 130 A CB 1.836 20.502 19.000 -0.557 0.000 1.265 130 A HN 0.742 nan 8.150 nan 0.000 0.407 131 S N 1.061 116.628 115.700 -0.221 0.000 2.594 131 S HA 0.497 4.967 4.470 0.000 0.000 0.322 131 S C -0.489 174.012 174.600 -0.165 0.000 1.085 131 S CA -0.355 57.745 58.200 -0.168 0.000 1.116 131 S CB 0.924 64.068 63.200 -0.092 0.000 0.979 131 S HN 0.618 nan 8.310 nan 0.000 0.465 132 V N 4.186 123.946 119.914 -0.256 0.000 2.481 132 V HA 0.537 4.657 4.120 0.000 0.000 0.286 132 V C -0.177 175.831 176.094 -0.143 0.000 1.042 132 V CA -0.515 61.610 62.300 -0.292 0.000 0.928 132 V CB 1.764 33.210 31.823 -0.628 0.000 0.986 132 V HN 0.568 nan 8.190 nan 0.000 0.462 133 V N 3.937 123.864 119.914 0.021 0.000 2.483 133 V HA 0.308 4.428 4.120 0.000 0.000 0.297 133 V C -0.385 175.828 176.094 0.197 0.000 1.027 133 V CA -0.468 61.887 62.300 0.092 0.000 0.855 133 V CB 1.747 33.541 31.823 -0.048 0.000 0.995 133 V HN 0.995 nan 8.190 nan 0.000 0.424 134 c N 7.713 126.468 118.600 0.258 0.000 2.357 134 c HA 0.617 5.187 4.570 0.000 0.000 0.300 134 c C -0.191 173.885 174.090 -0.023 0.000 1.074 134 c CA -0.716 55.640 56.329 0.044 0.000 1.566 134 c CB -0.808 41.480 42.510 -0.370 0.000 1.791 134 c HN 0.814 nan 8.230 nan 0.000 0.415 135 L N 5.432 126.650 121.223 -0.008 0.000 2.397 135 L HA 0.646 4.986 4.340 0.000 0.000 0.271 135 L C -0.687 176.266 176.870 0.138 0.000 1.148 135 L CA 0.619 55.475 54.840 0.026 0.000 0.825 135 L CB 0.659 42.679 42.059 -0.065 0.000 1.117 135 L HN 0.487 nan 8.230 nan 0.000 0.456 136 L N 4.299 125.622 121.223 0.166 0.000 2.301 136 L HA 0.598 4.938 4.340 0.000 0.000 0.264 136 L C -0.698 176.444 176.870 0.454 0.000 1.016 136 L CA -0.470 54.502 54.840 0.220 0.000 0.821 136 L CB 1.943 43.981 42.059 -0.034 0.000 1.346 136 L HN 0.801 nan 8.230 nan 0.000 0.429 137 N N -0.020 118.992 118.700 0.520 0.000 2.406 137 N HA 0.350 5.090 4.740 0.000 0.000 0.283 137 N C -1.319 174.293 175.510 0.169 0.000 1.074 137 N CA -0.572 52.681 53.050 0.339 0.000 0.916 137 N CB 1.128 39.828 38.487 0.355 0.000 1.639 137 N HN 0.642 nan 8.380 nan 0.000 0.485 138 N N 1.502 120.097 118.700 -0.174 0.000 2.686 138 N HA -0.235 4.505 4.740 0.000 0.000 0.261 138 N C -1.249 174.177 175.510 -0.138 0.000 1.001 138 N CA 0.593 53.508 53.050 -0.226 0.000 0.764 138 N CB -1.238 37.212 38.487 -0.062 0.000 0.898 138 N HN 0.304 nan 8.380 nan 0.000 0.544 139 F N -1.238 118.719 119.950 0.011 0.000 2.440 139 F HA 0.754 5.281 4.527 0.000 0.000 0.328 139 F C -0.087 175.839 175.800 0.210 0.000 1.070 139 F CA -1.348 56.604 58.000 -0.081 0.000 1.011 139 F CB 0.823 39.363 39.000 -0.767 0.000 1.226 139 F HN 0.000 nan 8.300 nan 0.000 0.491 140 Y N 3.126 123.722 120.300 0.493 0.000 2.433 140 Y HA 0.527 5.077 4.550 0.000 0.000 0.337 140 Y C -2.851 173.322 175.900 0.456 0.000 1.026 140 Y CA -2.401 55.960 58.100 0.435 0.000 1.037 140 Y CB 2.530 41.125 38.460 0.226 0.000 1.245 140 Y HN 0.486 nan 8.280 nan 0.000 0.443 141 P HA 0.220 nan 4.420 nan 0.000 0.312 141 P C -0.111 177.158 177.300 -0.052 0.000 1.308 141 P CA -0.088 62.593 63.100 -0.700 0.000 0.743 141 P CB 1.199 32.436 31.700 -0.772 0.000 1.364 142 R N -0.338 119.923 120.500 -0.398 0.000 2.073 142 R HA -0.095 4.245 4.340 0.000 0.000 0.234 142 R C 0.331 176.581 176.300 -0.083 0.000 1.134 142 R CA 1.114 56.982 56.100 -0.388 0.000 0.952 142 R CB -1.652 28.084 30.300 -0.940 0.000 0.850 142 R HN 0.229 nan 8.270 nan 0.000 0.433 143 E N 1.693 121.814 120.200 -0.131 0.000 2.901 143 E HA 0.014 4.364 4.350 0.000 0.000 0.225 143 E C -0.912 175.681 176.600 -0.011 0.000 1.184 143 E CA 1.052 57.405 56.400 -0.077 0.000 0.933 143 E CB -0.062 29.584 29.700 -0.089 0.000 1.021 143 E HN 0.495 nan 8.360 nan 0.000 0.517 144 A N 3.508 126.289 122.820 -0.065 0.000 2.398 144 A HA 0.525 4.845 4.320 0.000 0.000 0.301 144 A C -0.521 176.970 177.584 -0.155 0.000 1.041 144 A CA -0.900 51.064 52.037 -0.121 0.000 0.711 144 A CB 1.237 19.996 19.000 -0.402 0.000 1.240 144 A HN 0.307 nan 8.150 nan 0.000 0.420 145 K N 1.773 122.093 120.400 -0.133 0.000 2.138 145 K HA 0.704 5.024 4.320 0.000 0.000 0.263 145 K C -1.261 175.240 176.600 -0.165 0.000 0.965 145 K CA -0.372 55.840 56.287 -0.126 0.000 0.868 145 K CB 1.370 33.816 32.500 -0.090 0.000 1.083 145 K HN 0.473 nan 8.250 nan 0.000 0.443 146 V N 3.102 122.916 119.914 -0.167 0.000 2.656 146 V HA 0.315 4.435 4.120 0.000 0.000 0.307 146 V C -1.172 174.804 176.094 -0.196 0.000 1.051 146 V CA -0.837 61.321 62.300 -0.237 0.000 0.893 146 V CB 1.686 33.328 31.823 -0.301 0.000 0.999 146 V HN 0.759 nan 8.190 nan 0.000 0.426 147 Q N 2.799 122.461 119.800 -0.231 0.000 2.294 147 Q HA 0.423 4.763 4.340 0.000 0.000 0.264 147 Q C -1.767 174.166 176.000 -0.113 0.000 0.992 147 Q CA -0.250 55.484 55.803 -0.115 0.000 0.747 147 Q CB 1.274 29.973 28.738 -0.066 0.000 1.262 147 Q HN 0.677 nan 8.270 nan 0.000 0.452 148 W N 3.890 125.172 121.300 -0.031 0.000 2.304 148 W HA 0.398 5.058 4.660 0.000 0.000 0.313 148 W C 0.239 176.755 176.519 -0.005 0.000 1.323 148 W CA -0.283 57.047 57.345 -0.024 0.000 1.223 148 W CB 0.895 30.326 29.460 -0.047 0.000 1.237 148 W HN 0.325 nan 8.180 nan 0.000 0.535 149 K N 2.098 122.673 120.400 0.292 0.000 2.203 149 K HA 0.747 5.067 4.320 0.000 0.000 0.251 149 K C -1.190 175.556 176.600 0.243 0.000 0.944 149 K CA -1.035 55.366 56.287 0.190 0.000 0.829 149 K CB 2.297 34.867 32.500 0.116 0.000 1.125 149 K HN 0.123 nan 8.250 nan 0.000 0.430 150 V N 2.429 122.433 119.914 0.150 0.000 2.610 150 V HA 0.115 4.235 4.120 0.000 0.000 0.298 150 V C -0.486 175.592 176.094 -0.026 0.000 1.067 150 V CA -0.691 61.696 62.300 0.145 0.000 0.894 150 V CB 1.560 33.485 31.823 0.169 0.000 1.015 150 V HN 0.958 nan 8.190 nan 0.000 0.432 151 D N 3.627 124.008 120.400 -0.032 0.000 3.012 151 D HA -0.180 4.460 4.640 0.000 0.000 0.222 151 D C 0.682 176.972 176.300 -0.016 0.000 1.167 151 D CA 1.288 55.259 54.000 -0.048 0.000 0.854 151 D CB -0.424 40.307 40.800 -0.115 0.000 1.107 151 D HN 0.880 nan 8.370 nan 0.000 0.421 152 N N -2.282 116.426 118.700 0.014 0.000 2.829 152 N HA -0.187 4.553 4.740 0.000 0.000 0.250 152 N C -0.322 175.197 175.510 0.015 0.000 1.090 152 N CA 1.230 54.293 53.050 0.021 0.000 0.781 152 N CB -1.339 37.155 38.487 0.012 0.000 1.124 152 N HN 0.569 nan 8.380 nan 0.000 0.559 153 A N 0.339 123.166 122.820 0.011 0.000 2.303 153 A HA 0.617 4.937 4.320 0.000 0.000 0.320 153 A C 0.324 177.928 177.584 0.033 0.000 1.192 153 A CA -0.578 51.463 52.037 0.007 0.000 0.821 153 A CB 0.759 19.745 19.000 -0.025 0.000 1.188 153 A HN 0.133 nan 8.150 nan 0.000 0.492 154 L N 2.461 123.704 121.223 0.034 0.000 2.525 154 L HA 0.095 4.435 4.340 0.000 0.000 0.278 154 L C 0.268 177.171 176.870 0.056 0.000 1.218 154 L CA 0.774 55.644 54.840 0.050 0.000 0.878 154 L CB -0.272 41.807 42.059 0.033 0.000 1.127 154 L HN 0.648 nan 8.230 nan 0.000 0.492 155 Q N 1.967 121.823 119.800 0.093 0.000 2.282 155 Q HA 0.353 4.693 4.340 0.000 0.000 0.260 155 Q C -0.193 175.852 176.000 0.076 0.000 0.964 155 Q CA -0.211 55.639 55.803 0.078 0.000 0.880 155 Q CB 2.105 30.901 28.738 0.097 0.000 1.286 155 Q HN 0.558 nan 8.270 nan 0.000 0.445 156 S N 0.803 116.527 115.700 0.041 0.000 2.279 156 S HA 0.567 5.037 4.470 0.000 0.000 0.176 156 S C 0.334 174.946 174.600 0.019 0.000 1.554 156 S CA 0.372 58.593 58.200 0.036 0.000 1.242 156 S CB -0.419 62.798 63.200 0.028 0.000 1.163 156 S HN 0.858 nan 8.310 nan 0.000 0.449 157 G N 4.002 112.812 108.800 0.016 0.000 2.551 157 G HA2 -0.196 3.764 3.960 0.000 0.000 0.186 157 G HA3 -0.196 3.764 3.960 0.000 0.000 0.186 157 G C 0.433 175.319 174.900 -0.023 0.000 1.002 157 G CA 0.096 45.197 45.100 0.001 0.000 0.723 157 G HN 0.732 nan 8.290 nan 0.000 0.481 158 N N 1.184 119.854 118.700 -0.049 0.000 2.461 158 N HA 0.317 5.058 4.740 0.000 0.000 0.188 158 N C 0.584 176.000 175.510 -0.156 0.000 1.134 158 N CA 0.800 53.790 53.050 -0.100 0.000 0.878 158 N CB 0.484 38.895 38.487 -0.127 0.000 0.972 158 N HN 0.766 nan 8.380 nan 0.000 0.456 159 S N -1.368 114.269 115.700 -0.106 0.000 2.540 159 S HA 0.473 4.944 4.470 0.000 0.000 0.275 159 S C -1.128 173.486 174.600 0.022 0.000 1.123 159 S CA -1.003 57.142 58.200 -0.092 0.000 0.907 159 S CB 2.269 65.375 63.200 -0.157 0.000 1.081 159 S HN 0.088 nan 8.310 nan 0.000 0.476 160 Q N 0.858 120.674 119.800 0.027 0.000 2.387 160 Q HA 0.492 4.832 4.340 0.000 0.000 0.273 160 Q C -0.954 175.083 176.000 0.061 0.000 1.089 160 Q CA -0.783 55.044 55.803 0.039 0.000 0.824 160 Q CB 2.465 31.210 28.738 0.011 0.000 1.367 160 Q HN 0.882 nan 8.270 nan 0.000 0.443 161 E N -0.028 120.203 120.200 0.051 0.000 2.263 161 E HA 0.691 5.041 4.350 0.000 0.000 0.264 161 E C -1.140 175.481 176.600 0.035 0.000 0.923 161 E CA -0.759 55.669 56.400 0.047 0.000 0.802 161 E CB 2.174 31.895 29.700 0.036 0.000 1.228 161 E HN 0.327 nan 8.360 nan 0.000 0.417 162 S N 1.066 116.790 115.700 0.039 0.000 2.599 162 S HA 0.633 5.103 4.470 0.000 0.000 0.287 162 S C -1.495 173.144 174.600 0.064 0.000 1.105 162 S CA -0.614 57.611 58.200 0.040 0.000 0.899 162 S CB 1.720 64.937 63.200 0.029 0.000 1.100 162 S HN 0.419 nan 8.310 nan 0.000 0.482 163 V N 2.972 122.928 119.914 0.070 0.000 2.711 163 V HA 0.431 4.551 4.120 0.000 0.000 0.304 163 V C 0.469 176.629 176.094 0.110 0.000 1.097 163 V CA -0.594 61.772 62.300 0.111 0.000 0.906 163 V CB 1.713 33.604 31.823 0.113 0.000 1.015 163 V HN 1.123 nan 8.190 nan 0.000 0.427 164 T N 1.474 116.093 114.554 0.109 0.000 2.680 164 T HA 0.278 4.628 4.350 0.000 0.000 0.314 164 T C 0.100 174.865 174.700 0.107 0.000 1.045 164 T CA -0.271 61.868 62.100 0.065 0.000 1.025 164 T CB 0.825 69.691 68.868 -0.003 0.000 1.000 164 T HN 0.591 nan 8.240 nan 0.000 0.535 165 E N 0.607 120.830 120.200 0.038 0.000 2.318 165 E HA 0.151 4.501 4.350 0.000 0.000 0.265 165 E C 0.156 176.691 176.600 -0.108 0.000 1.069 165 E CA -0.423 56.001 56.400 0.041 0.000 0.893 165 E CB 1.076 30.787 29.700 0.019 0.000 1.076 165 E HN 0.774 nan 8.360 nan 0.000 0.414 166 Q N 1.658 121.353 119.800 -0.175 0.000 2.304 166 Q HA -0.120 4.220 4.340 0.000 0.000 0.301 166 Q C -0.307 175.503 176.000 -0.316 0.000 1.063 166 Q CA 0.383 55.886 55.803 -0.499 0.000 0.947 166 Q CB 0.486 29.022 28.738 -0.336 0.000 1.201 166 Q HN 0.248 nan 8.270 nan 0.000 0.389 167 D N 1.990 122.176 120.400 -0.357 0.000 2.383 167 D HA -0.009 4.631 4.640 0.000 0.000 0.252 167 D C 0.514 176.710 176.300 -0.174 0.000 1.166 167 D CA 0.539 54.407 54.000 -0.220 0.000 0.879 167 D CB 1.039 41.711 40.800 -0.212 0.000 1.164 167 D HN 0.732 nan 8.370 nan 0.000 0.462 168 S N 5.091 120.723 115.700 -0.114 0.000 2.444 168 S HA -0.336 4.134 4.470 0.000 0.000 0.225 168 S C 1.786 176.334 174.600 -0.088 0.000 1.042 168 S CA 1.742 59.893 58.200 -0.082 0.000 1.132 168 S CB -0.535 62.638 63.200 -0.046 0.000 1.099 168 S HN 0.739 nan 8.310 nan 0.000 0.417 169 K N 2.636 122.992 120.400 -0.073 0.000 1.978 169 K HA -0.211 4.109 4.320 0.000 0.000 0.214 169 K C 1.903 178.452 176.600 -0.086 0.000 1.049 169 K CA 1.891 58.139 56.287 -0.066 0.000 0.939 169 K CB -0.890 31.580 32.500 -0.051 0.000 0.721 169 K HN 0.698 nan 8.250 nan 0.000 0.441 170 D N -0.193 120.147 120.400 -0.100 0.000 2.333 170 D HA -0.022 4.618 4.640 0.000 0.000 0.208 170 D C -0.070 176.139 176.300 -0.152 0.000 0.984 170 D CA 0.630 54.564 54.000 -0.110 0.000 0.873 170 D CB 0.062 40.806 40.800 -0.094 0.000 0.935 170 D HN 0.230 nan 8.370 nan 0.000 0.521 171 S N 0.109 115.696 115.700 -0.189 0.000 3.698 171 S HA -0.174 4.296 4.470 0.000 0.000 0.338 171 S C 0.723 175.180 174.600 -0.238 0.000 1.089 171 S CA 0.868 58.924 58.200 -0.240 0.000 0.991 171 S CB -2.367 60.688 63.200 -0.241 0.000 0.909 171 S HN 0.816 nan 8.310 nan 0.000 0.485 172 T N -2.018 112.370 114.554 -0.276 0.000 2.973 172 T HA 0.735 5.085 4.350 0.000 0.000 0.308 172 T C -0.402 173.948 174.700 -0.583 0.000 1.177 172 T CA -0.307 61.634 62.100 -0.265 0.000 0.938 172 T CB 0.610 69.348 68.868 -0.217 0.000 1.791 172 T HN 0.248 nan 8.240 nan 0.000 0.581 173 Y N -1.109 118.909 120.300 -0.470 0.000 2.424 173 Y HA 0.487 5.037 4.550 0.000 0.000 0.323 173 Y C -0.821 174.473 175.900 -1.009 0.000 1.174 173 Y CA -0.868 56.862 58.100 -0.617 0.000 1.060 173 Y CB 2.420 40.530 38.460 -0.585 0.000 1.314 173 Y HN 0.734 nan 8.280 nan 0.000 0.439 174 S N 4.445 119.981 115.700 -0.272 0.000 2.718 174 S HA 0.504 4.975 4.470 0.000 0.000 0.294 174 S C -0.930 173.775 174.600 0.174 0.000 1.157 174 S CA -0.612 57.537 58.200 -0.085 0.000 1.121 174 S CB 0.510 63.676 63.200 -0.057 0.000 1.015 174 S HN 0.608 nan 8.310 nan 0.000 0.479 175 L N 3.282 124.790 121.223 0.475 0.000 2.399 175 L HA 0.845 5.185 4.340 0.000 0.000 0.265 175 L C -0.325 176.633 176.870 0.147 0.000 1.089 175 L CA -0.207 54.807 54.840 0.290 0.000 0.802 175 L CB 1.467 43.693 42.059 0.279 0.000 1.180 175 L HN 0.645 nan 8.230 nan 0.000 0.454 176 S N 1.919 117.662 115.700 0.072 0.000 2.575 176 S HA 0.466 4.936 4.470 0.000 0.000 0.278 176 S C -0.808 173.819 174.600 0.045 0.000 1.139 176 S CA -0.660 57.559 58.200 0.032 0.000 0.954 176 S CB 1.668 64.866 63.200 -0.003 0.000 1.054 176 S HN 0.701 nan 8.310 nan 0.000 0.483 177 S N 1.524 117.268 115.700 0.074 0.000 2.525 177 S HA 0.746 5.216 4.470 0.000 0.000 0.290 177 S C -0.774 173.965 174.600 0.232 0.000 1.152 177 S CA -0.334 57.977 58.200 0.185 0.000 1.072 177 S CB 1.001 64.341 63.200 0.233 0.000 1.027 177 S HN 0.805 nan 8.310 nan 0.000 0.500 178 T N 5.073 119.722 114.554 0.158 0.000 3.009 178 T HA 0.292 4.642 4.350 0.000 0.000 0.346 178 T C -1.034 173.582 174.700 -0.140 0.000 1.092 178 T CA -0.390 61.720 62.100 0.016 0.000 1.080 178 T CB 0.585 69.443 68.868 -0.017 0.000 1.037 178 T HN 0.454 nan 8.240 nan 0.000 0.487 179 L N 4.785 125.764 121.223 -0.408 0.000 2.281 179 L HA 0.534 4.874 4.340 0.000 0.000 0.285 179 L C -0.061 176.538 176.870 -0.451 0.000 1.074 179 L CA 0.348 54.781 54.840 -0.678 0.000 0.817 179 L CB 0.301 41.485 42.059 -1.459 0.000 1.168 179 L HN 0.563 nan 8.230 nan 0.000 0.434 180 T N 5.571 119.940 114.554 -0.309 0.000 2.809 180 T HA 0.734 5.084 4.350 0.000 0.000 0.284 180 T C -0.356 174.242 174.700 -0.170 0.000 0.992 180 T CA -0.573 61.398 62.100 -0.215 0.000 0.957 180 T CB 1.326 70.109 68.868 -0.143 0.000 0.942 180 T HN 0.292 nan 8.240 nan 0.000 0.439 181 L N 1.608 122.747 121.223 -0.139 0.000 2.183 181 L HA 0.792 5.132 4.340 0.000 0.000 0.253 181 L C 0.403 177.264 176.870 -0.016 0.000 1.048 181 L CA -0.957 53.856 54.840 -0.045 0.000 0.890 181 L CB 1.473 43.564 42.059 0.053 0.000 1.476 181 L HN 0.781 nan 8.230 nan 0.000 0.455 182 S N -1.377 114.349 115.700 0.043 0.000 2.489 182 S HA 0.360 4.830 4.470 0.000 0.000 0.291 182 S C 0.751 175.415 174.600 0.107 0.000 1.151 182 S CA -0.632 57.593 58.200 0.041 0.000 1.082 182 S CB 1.320 64.541 63.200 0.035 0.000 1.019 182 S HN 0.626 nan 8.310 nan 0.000 0.492 183 K N 2.338 122.784 120.400 0.078 0.000 2.148 183 K HA -0.308 4.012 4.320 0.000 0.000 0.213 183 K C 1.944 178.653 176.600 0.182 0.000 1.050 183 K CA 2.050 58.423 56.287 0.144 0.000 0.932 183 K CB -0.833 31.714 32.500 0.078 0.000 0.717 183 K HN 0.830 nan 8.250 nan 0.000 0.462 184 A N 1.357 124.241 122.820 0.105 0.000 1.821 184 A HA -0.217 4.103 4.320 0.000 0.000 0.215 184 A C 1.767 179.400 177.584 0.082 0.000 1.216 184 A CA 2.101 54.181 52.037 0.071 0.000 0.615 184 A CB -1.180 17.846 19.000 0.042 0.000 0.862 184 A HN 0.457 nan 8.150 nan 0.000 0.450 185 D N -1.676 118.777 120.400 0.089 0.000 2.191 185 D HA -0.229 4.412 4.640 0.000 0.000 0.190 185 D C 1.604 178.012 176.300 0.180 0.000 1.007 185 D CA 2.005 56.070 54.000 0.109 0.000 0.865 185 D CB -0.456 40.407 40.800 0.106 0.000 0.929 185 D HN 0.569 nan 8.370 nan 0.000 0.447 186 Y N 1.605 121.963 120.300 0.096 0.000 2.073 186 Y HA -0.203 4.347 4.550 0.000 0.000 0.257 186 Y C 1.876 177.890 175.900 0.190 0.000 1.093 186 Y CA 1.907 60.120 58.100 0.189 0.000 1.076 186 Y CB -0.555 37.986 38.460 0.135 0.000 0.984 186 Y HN -0.028 nan 8.280 nan 0.000 0.478 187 E N 0.321 120.581 120.200 0.100 0.000 2.483 187 E HA -0.216 4.135 4.350 0.000 0.000 0.205 187 E C 1.377 177.887 176.600 -0.150 0.000 1.075 187 E CA 0.879 57.238 56.400 -0.068 0.000 0.889 187 E CB -0.262 29.490 29.700 0.088 0.000 0.816 187 E HN 0.512 nan 8.360 nan 0.000 0.567 188 K N 0.376 120.667 120.400 -0.180 0.000 2.458 188 K HA 0.049 4.369 4.320 0.000 0.000 0.194 188 K C -0.080 176.043 176.600 -0.795 0.000 1.024 188 K CA 0.326 56.378 56.287 -0.393 0.000 1.108 188 K CB 0.291 32.569 32.500 -0.369 0.000 0.846 188 K HN 0.119 nan 8.250 nan 0.000 0.518 189 H N -0.975 118.010 119.070 -0.142 0.000 3.046 189 H HA 0.143 4.699 4.556 0.000 0.000 0.363 189 H C 0.076 175.132 175.328 -0.452 0.000 1.203 189 H CA -0.703 55.212 56.048 -0.221 0.000 1.169 189 H CB 2.014 31.718 29.762 -0.097 0.000 1.851 189 H HN -0.203 nan 8.280 nan 0.000 0.546 190 K N 1.015 121.280 120.400 -0.224 0.000 2.079 190 K HA 0.201 4.521 4.320 0.000 0.000 0.214 190 K C 0.037 176.399 176.600 -0.398 0.000 1.024 190 K CA 0.272 56.383 56.287 -0.292 0.000 0.948 190 K CB 0.204 32.616 32.500 -0.146 0.000 0.830 190 K HN 0.189 nan 8.250 nan 0.000 0.452 191 V N 2.354 122.129 119.914 -0.232 0.000 2.555 191 V HA 0.057 4.177 4.120 0.000 0.000 0.286 191 V C -0.964 175.104 176.094 -0.043 0.000 1.044 191 V CA -0.087 62.159 62.300 -0.092 0.000 1.026 191 V CB 0.531 32.360 31.823 0.009 0.000 0.981 191 V HN 0.241 nan 8.190 nan 0.000 0.480 192 Y N 3.369 123.867 120.300 0.330 0.000 2.388 192 Y HA 0.694 5.244 4.550 0.000 0.000 0.328 192 Y C 0.409 176.504 175.900 0.325 0.000 0.963 192 Y CA -0.968 57.309 58.100 0.295 0.000 1.240 192 Y CB 1.487 40.085 38.460 0.230 0.000 1.118 192 Y HN 0.711 nan 8.280 nan 0.000 0.484 193 A N 1.945 125.026 122.820 0.436 0.000 2.320 193 A HA 0.819 5.139 4.320 0.000 0.000 0.334 193 A C -0.566 177.115 177.584 0.163 0.000 1.147 193 A CA -0.566 51.627 52.037 0.260 0.000 0.820 193 A CB 0.591 19.679 19.000 0.146 0.000 1.218 193 A HN 0.967 nan 8.150 nan 0.000 0.482 194 c N 0.993 119.508 118.600 -0.142 0.000 3.078 194 c HA 0.634 5.205 4.570 0.000 0.000 0.320 194 c C -0.418 173.457 174.090 -0.359 0.000 1.039 194 c CA -0.611 55.395 56.329 -0.540 0.000 1.386 194 c CB -0.491 41.181 42.510 -1.396 0.000 1.836 194 c HN 0.962 nan 8.230 nan 0.000 0.514 195 E N 2.907 122.964 120.200 -0.239 0.000 2.129 195 E HA 0.485 4.835 4.350 0.000 0.000 0.283 195 E C -0.429 176.057 176.600 -0.191 0.000 1.080 195 E CA -0.185 56.112 56.400 -0.170 0.000 0.867 195 E CB 0.938 30.578 29.700 -0.101 0.000 1.056 195 E HN 0.676 nan 8.360 nan 0.000 0.404 196 V N 3.987 123.790 119.914 -0.186 0.000 2.785 196 V HA 0.271 4.391 4.120 0.000 0.000 0.300 196 V C 0.685 176.705 176.094 -0.123 0.000 1.062 196 V CA -0.057 62.132 62.300 -0.185 0.000 1.029 196 V CB 1.661 33.358 31.823 -0.210 0.000 1.024 196 V HN 0.906 nan 8.190 nan 0.000 0.477 197 T N -0.809 113.680 114.554 -0.110 0.000 3.839 197 T HA 0.244 4.594 4.350 0.000 0.000 0.230 197 T C -0.165 174.514 174.700 -0.035 0.000 1.095 197 T CA -0.386 61.674 62.100 -0.066 0.000 1.470 197 T CB -0.597 68.231 68.868 -0.068 0.000 0.881 197 T HN 0.761 nan 8.240 nan 0.000 0.637 198 H N 1.235 120.219 119.070 -0.144 0.000 2.836 198 H HA 0.067 4.623 4.556 0.000 0.000 0.368 198 H C 1.381 176.672 175.328 -0.063 0.000 1.164 198 H CA -0.036 55.934 56.048 -0.129 0.000 1.425 198 H CB 1.232 30.917 29.762 -0.128 0.000 1.414 198 H HN 0.406 nan 8.280 nan 0.000 0.614 199 Q N 2.560 121.969 119.800 -0.651 0.000 2.443 199 Q HA -0.032 4.308 4.340 0.000 0.000 0.213 199 Q C 1.102 176.879 176.000 -0.371 0.000 0.982 199 Q CA 1.541 57.061 55.803 -0.471 0.000 0.894 199 Q CB -0.251 28.218 28.738 -0.448 0.000 0.947 199 Q HN 0.752 nan 8.270 nan 0.000 0.480 200 G N -0.590 107.969 108.800 -0.401 0.000 3.899 200 G HA2 0.385 4.345 3.960 0.000 0.000 0.293 200 G HA3 0.385 4.345 3.960 0.000 0.000 0.293 200 G C -0.696 174.209 174.900 0.009 0.000 1.054 200 G CA -0.383 44.664 45.100 -0.089 0.000 0.846 200 G HN 0.207 nan 8.290 nan 0.000 0.525 201 L N 1.551 122.765 121.223 -0.015 0.000 2.406 201 L HA 0.226 4.566 4.340 0.000 0.000 0.270 201 L C 1.390 178.249 176.870 -0.019 0.000 0.982 201 L CA -0.630 54.211 54.840 0.003 0.000 0.843 201 L CB 2.118 44.186 42.059 0.016 0.000 1.225 201 L HN 0.210 nan 8.230 nan 0.000 0.412 202 S N 0.098 115.789 115.700 -0.014 0.000 2.428 202 S HA -0.048 4.422 4.470 0.000 0.000 0.230 202 S C 0.873 175.462 174.600 -0.019 0.000 1.014 202 S CA 0.237 58.426 58.200 -0.018 0.000 0.957 202 S CB 0.150 63.342 63.200 -0.012 0.000 0.784 202 S HN 0.492 nan 8.310 nan 0.000 0.499 203 S N 2.511 118.201 115.700 -0.017 0.000 2.707 203 S HA 0.534 5.005 4.470 0.000 0.000 0.312 203 S C -3.125 171.459 174.600 -0.027 0.000 1.116 203 S CA -1.712 56.476 58.200 -0.020 0.000 1.078 203 S CB 0.586 63.776 63.200 -0.016 0.000 0.997 203 S HN -0.002 nan 8.310 nan 0.000 0.477 204 P HA -0.017 nan 4.420 nan 0.000 0.255 204 P C -0.791 176.478 177.300 -0.052 0.000 1.173 204 P CA 0.052 63.123 63.100 -0.048 0.000 0.780 204 P CB 0.182 31.851 31.700 -0.051 0.000 0.758 205 V N 4.998 124.874 119.914 -0.062 0.000 2.381 205 V HA 0.027 4.147 4.120 0.000 0.000 0.257 205 V C 0.987 177.032 176.094 -0.082 0.000 1.057 205 V CA 0.241 62.501 62.300 -0.066 0.000 1.013 205 V CB -0.346 31.433 31.823 -0.075 0.000 1.069 205 V HN 0.492 nan 8.190 nan 0.000 0.484 206 T N 4.878 119.396 114.554 -0.060 0.000 2.899 206 T HA 0.350 4.700 4.350 0.000 0.000 0.295 206 T C 0.212 174.885 174.700 -0.045 0.000 1.033 206 T CA -0.281 61.784 62.100 -0.058 0.000 1.084 206 T CB 0.847 69.700 68.868 -0.026 0.000 0.979 206 T HN 0.582 nan 8.240 nan 0.000 0.532 207 K N 1.844 122.220 120.400 -0.041 0.000 2.626 207 K HA 0.401 4.721 4.320 0.000 0.000 0.223 207 K C -0.151 176.504 176.600 0.091 0.000 0.992 207 K CA -0.235 56.055 56.287 0.006 0.000 1.024 207 K CB 0.963 33.442 32.500 -0.035 0.000 1.225 207 K HN 0.550 nan 8.250 nan 0.000 0.498 208 S N 2.847 118.625 115.700 0.130 0.000 2.641 208 S HA 0.769 5.239 4.470 0.000 0.000 0.261 208 S C -0.836 173.980 174.600 0.360 0.000 1.257 208 S CA -0.242 58.087 58.200 0.216 0.000 0.983 208 S CB 0.238 63.528 63.200 0.150 0.000 0.990 208 S HN 0.480 nan 8.310 nan 0.000 0.572 209 F N 0.548 120.582 119.950 0.139 0.000 2.767 209 F HA 0.418 4.945 4.527 0.000 0.000 0.317 209 F C -2.176 173.685 175.800 0.102 0.000 1.119 209 F CA -0.876 57.214 58.000 0.149 0.000 0.971 209 F CB 0.200 39.339 39.000 0.232 0.000 1.251 209 F HN 0.660 nan 8.300 nan 0.000 0.450 210 N N 3.394 121.760 118.700 -0.556 0.000 2.399 210 N HA 0.383 5.123 4.740 0.000 0.000 0.284 210 N C -1.369 173.668 175.510 -0.788 0.000 1.025 210 N CA -1.049 51.678 53.050 -0.538 0.000 0.885 210 N CB 2.088 40.431 38.487 -0.241 0.000 1.339 210 N HN 0.745 nan 8.380 nan 0.000 0.487 211 R N 2.015 122.146 120.500 -0.615 0.000 2.537 211 R HA -0.003 4.337 4.340 0.000 0.000 0.281 211 R C 0.984 177.172 176.300 -0.187 0.000 0.988 211 R CA 1.782 57.701 56.100 -0.301 0.000 1.077 211 R CB -0.110 30.070 30.300 -0.200 0.000 0.932 211 R HN 0.894 nan 8.270 nan 0.000 0.409 212 G N 2.739 111.489 108.800 -0.085 0.000 2.363 212 G HA2 -0.380 3.580 3.960 0.000 0.000 0.238 212 G HA3 -0.380 3.580 3.960 0.000 0.000 0.238 212 G C 0.271 175.126 174.900 -0.075 0.000 1.062 212 G CA 0.414 45.486 45.100 -0.047 0.000 0.629 212 G HN 0.747 nan 8.290 nan 0.000 0.514 213 E N 0.000 120.117 120.200 -0.138 0.000 2.725 213 E HA 0.000 4.350 4.350 0.000 0.000 0.291 213 E CA 0.000 56.333 56.400 -0.112 0.000 0.976 213 E CB 0.000 29.610 29.700 -0.150 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440