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 1mim_1_H DATA FIRST_RESID 1 DATA SEQUENCE QLQQSGTVLA RPGASVKMSc KASGYSFTRY WMHWIKQRPG QGLEWIGAIY DATA SEQUENCE PGNSDTSYNQ KFEGKAKLTA VTSASTAYME LSSLTHEDSA VYYcSRDYGY DATA SEQUENCE YFDFWGQGTT LTVSSASTKG PSVFPLAPSS KSTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVSWNSGA LTSGVHTFPA VLQSSGLYSL SSVVTVPSSS LGTQTYIcNV DATA SEQUENCE NHKPSNTKVD KRVEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.006 176.000 0.010 0.000 1.003 1 Q CA 0.000 55.781 55.803 -0.036 0.000 1.022 1 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 2 L N 4.597 125.847 121.223 0.045 0.000 2.442 2 L HA 0.296 4.641 4.340 0.008 0.000 0.261 2 L C -0.916 175.978 176.870 0.040 0.000 1.000 2 L CA -0.278 54.594 54.840 0.053 0.000 0.882 2 L CB 1.725 43.829 42.059 0.074 0.000 1.207 2 L HN 0.477 nan 8.230 nan 0.000 0.443 3 Q N 3.031 122.840 119.800 0.014 0.000 2.406 3 Q HA 0.320 4.665 4.340 0.008 0.000 0.242 3 Q C -0.311 175.693 176.000 0.008 0.000 1.036 3 Q CA -0.215 55.597 55.803 0.015 0.000 0.904 3 Q CB 0.979 29.717 28.738 0.001 0.000 1.244 3 Q HN 0.549 nan 8.270 nan 0.000 0.478 4 Q N 1.238 121.055 119.800 0.028 0.000 2.526 4 Q HA 0.234 4.579 4.340 0.008 0.000 0.207 4 Q C 0.212 176.236 176.000 0.040 0.000 1.078 4 Q CA -0.034 55.791 55.803 0.037 0.000 1.041 4 Q CB 0.713 29.489 28.738 0.063 0.000 1.228 4 Q HN 0.818 nan 8.270 nan 0.000 0.603 5 S N -1.113 114.622 115.700 0.059 0.000 2.707 5 S HA 0.587 5.061 4.470 0.008 0.000 0.276 5 S C 0.278 174.905 174.600 0.044 0.000 1.179 5 S CA -0.494 57.733 58.200 0.045 0.000 0.992 5 S CB 1.109 64.338 63.200 0.048 0.000 1.030 5 S HN 0.684 nan 8.310 nan 0.000 0.554 6 G N 0.180 108.998 108.800 0.031 0.000 2.634 6 G HA2 0.435 4.399 3.960 0.008 0.000 0.255 6 G HA3 0.435 4.399 3.960 0.008 0.000 0.255 6 G C -0.264 174.651 174.900 0.025 0.000 1.205 6 G CA -0.610 44.503 45.100 0.023 0.000 0.884 6 G HN 0.826 nan 8.290 nan 0.000 0.549 7 T N -0.406 114.157 114.554 0.015 0.000 2.928 7 T HA 0.288 4.642 4.350 0.008 0.000 0.305 7 T C -0.026 174.684 174.700 0.018 0.000 1.035 7 T CA -0.000 62.108 62.100 0.014 0.000 1.145 7 T CB 1.369 70.234 68.868 -0.005 0.000 0.963 7 T HN 0.259 nan 8.240 nan 0.000 0.545 8 V N 4.294 124.225 119.914 0.029 0.000 2.444 8 V HA 0.519 4.644 4.120 0.008 0.000 0.294 8 V C -0.539 175.580 176.094 0.041 0.000 1.022 8 V CA -0.846 61.473 62.300 0.031 0.000 0.850 8 V CB 1.702 33.544 31.823 0.032 0.000 0.992 8 V HN 0.712 nan 8.190 nan 0.000 0.426 9 L N 5.743 126.994 121.223 0.046 0.000 2.334 9 L HA 1.024 5.369 4.340 0.008 0.000 0.276 9 L C -0.194 176.716 176.870 0.067 0.000 1.014 9 L CA 0.072 54.957 54.840 0.075 0.000 0.815 9 L CB 1.682 43.806 42.059 0.109 0.000 1.268 9 L HN 0.780 nan 8.230 nan 0.000 0.428 10 A N 4.264 127.126 122.820 0.071 0.000 2.605 10 A HA 0.755 5.080 4.320 0.008 0.000 0.294 10 A C -1.216 176.381 177.584 0.021 0.000 1.062 10 A CA -0.877 51.183 52.037 0.038 0.000 0.682 10 A CB 1.285 20.296 19.000 0.018 0.000 1.278 10 A HN 0.702 nan 8.150 nan 0.000 0.410 11 R N 1.057 121.558 120.500 0.002 0.000 2.500 11 R HA 0.547 4.891 4.340 0.008 0.000 0.277 11 R C -2.601 173.676 176.300 -0.038 0.000 1.026 11 R CA -1.730 54.358 56.100 -0.019 0.000 1.058 11 R CB 0.436 30.731 30.300 -0.009 0.000 1.078 11 R HN 0.418 nan 8.270 nan 0.000 0.509 12 P HA -0.094 nan 4.420 nan 0.000 0.269 12 P C 0.793 178.083 177.300 -0.016 0.000 1.211 12 P CA 0.797 63.867 63.100 -0.050 0.000 0.781 12 P CB 0.445 32.133 31.700 -0.020 0.000 0.877 13 G N -0.213 108.582 108.800 -0.007 0.000 2.507 13 G HA2 -0.313 3.651 3.960 0.008 0.000 0.240 13 G HA3 -0.313 3.651 3.960 0.008 0.000 0.240 13 G C 0.715 175.608 174.900 -0.011 0.000 1.119 13 G CA 0.485 45.581 45.100 -0.006 0.000 0.664 13 G HN 0.877 nan 8.290 nan 0.000 0.516 14 A N -0.231 122.580 122.820 -0.014 0.000 2.275 14 A HA 0.706 5.031 4.320 0.008 0.000 0.276 14 A C 0.838 178.409 177.584 -0.020 0.000 1.232 14 A CA 1.558 53.586 52.037 -0.015 0.000 0.814 14 A CB 0.209 19.202 19.000 -0.012 0.000 1.145 14 A HN 1.433 nan 8.150 nan 0.000 0.508 15 S N -3.071 112.614 115.700 -0.024 0.000 2.651 15 S HA 0.688 5.162 4.470 0.008 0.000 0.279 15 S C -1.181 173.396 174.600 -0.038 0.000 1.148 15 S CA -0.434 57.744 58.200 -0.036 0.000 0.837 15 S CB 1.770 64.946 63.200 -0.039 0.000 1.138 15 S HN 1.090 nan 8.310 nan 0.000 0.478 16 V N 1.152 121.031 119.914 -0.058 0.000 3.120 16 V HA 0.649 4.774 4.120 0.008 0.000 0.303 16 V C -1.598 174.451 176.094 -0.075 0.000 1.238 16 V CA -0.656 61.610 62.300 -0.057 0.000 1.008 16 V CB 2.334 34.121 31.823 -0.060 0.000 1.064 16 V HN 0.814 nan 8.190 nan 0.000 0.434 17 K N 5.455 125.828 120.400 -0.045 0.000 2.471 17 K HA 0.736 5.061 4.320 0.008 0.000 0.252 17 K C -1.159 175.445 176.600 0.007 0.000 0.938 17 K CA -0.676 55.595 56.287 -0.027 0.000 0.796 17 K CB 1.673 34.186 32.500 0.021 0.000 1.161 17 K HN 0.769 nan 8.250 nan 0.000 0.425 18 M N 1.811 121.398 119.600 -0.021 0.000 2.190 18 M HA 0.380 4.864 4.480 0.008 0.000 0.312 18 M C -0.427 175.921 176.300 0.080 0.000 0.990 18 M CA -0.754 54.563 55.300 0.027 0.000 0.927 18 M CB 1.758 34.361 32.600 0.005 0.000 1.571 18 M HN 0.438 nan 8.290 nan 0.000 0.427 19 S N 1.831 117.553 115.700 0.037 0.000 2.645 19 S HA 0.644 5.119 4.470 0.008 0.000 0.266 19 S C -0.336 174.304 174.600 0.066 0.000 1.258 19 S CA -0.728 57.403 58.200 -0.114 0.000 0.990 19 S CB 1.798 64.823 63.200 -0.291 0.000 0.967 19 S HN 0.952 nan 8.310 nan 0.000 0.556 20 c N 2.423 121.025 118.600 0.003 0.000 2.660 20 c HA 0.603 5.177 4.570 0.008 0.000 0.336 20 c C -0.644 173.394 174.090 -0.087 0.000 1.058 20 c CA -0.724 55.591 56.329 -0.024 0.000 1.368 20 c CB 0.188 42.625 42.510 -0.121 0.000 1.884 20 c HN 0.897 nan 8.230 nan 0.000 0.454 21 K N 3.739 124.079 120.400 -0.101 0.000 2.201 21 K HA 0.768 5.093 4.320 0.008 0.000 0.278 21 K C -0.169 176.369 176.600 -0.104 0.000 1.027 21 K CA 0.097 56.295 56.287 -0.148 0.000 0.909 21 K CB 1.625 34.051 32.500 -0.122 0.000 1.062 21 K HN 0.893 nan 8.250 nan 0.000 0.465 22 A N 2.412 125.132 122.820 -0.167 0.000 2.337 22 A HA 0.743 5.068 4.320 0.008 0.000 0.331 22 A C -0.871 176.651 177.584 -0.103 0.000 1.137 22 A CA -0.505 51.508 52.037 -0.041 0.000 0.807 22 A CB 1.014 20.058 19.000 0.072 0.000 1.250 22 A HN 0.664 nan 8.150 nan 0.000 0.468 23 S N -0.793 114.900 115.700 -0.012 0.000 2.564 23 S HA 0.819 5.294 4.470 0.008 0.000 0.274 23 S C 0.614 175.231 174.600 0.028 0.000 1.124 23 S CA 0.197 58.375 58.200 -0.037 0.000 0.869 23 S CB 1.721 64.902 63.200 -0.032 0.000 1.105 23 S HN 2.471 nan 8.310 nan 0.000 0.472 24 G N 1.694 110.496 108.800 0.003 0.000 4.794 24 G HA2 -0.243 3.721 3.960 0.008 0.000 0.275 24 G HA3 -0.243 3.721 3.960 0.008 0.000 0.275 24 G C 0.039 174.993 174.900 0.090 0.000 1.648 24 G CA 0.221 45.347 45.100 0.044 0.000 1.154 24 G HN 1.249 nan 8.290 nan 0.000 0.680 25 Y N 2.393 122.687 120.300 -0.011 0.000 2.279 25 Y HA 0.557 5.110 4.550 0.005 0.000 0.350 25 Y C 0.948 176.927 175.900 0.131 0.000 1.288 25 Y CA -0.377 57.770 58.100 0.077 0.000 1.547 25 Y CB 0.111 38.618 38.460 0.079 0.000 1.381 25 Y HN 0.969 nan 8.280 nan 0.000 0.630 26 S N 1.750 117.500 115.700 0.084 0.000 2.409 26 S HA 0.116 4.591 4.470 0.008 0.000 0.308 26 S C 0.544 175.070 174.600 -0.122 0.000 1.080 26 S CA -0.729 57.446 58.200 -0.041 0.000 1.081 26 S CB -0.532 62.689 63.200 0.035 0.000 1.009 26 S HN 0.708 nan 8.310 nan 0.000 0.502 27 F N 4.445 124.099 119.950 -0.493 0.000 2.167 27 F HA -0.259 4.283 4.527 0.025 0.000 0.301 27 F C 2.387 178.060 175.800 -0.211 0.000 1.066 27 F CA 2.277 60.020 58.000 -0.429 0.000 1.285 27 F CB -0.849 37.958 39.000 -0.321 0.000 1.032 27 F HN 0.707 nan 8.300 nan 0.000 0.495 28 T N -2.965 111.422 114.554 -0.278 0.000 3.067 28 T HA 0.031 4.385 4.350 0.008 0.000 0.261 28 T C 1.908 176.269 174.700 -0.565 0.000 1.110 28 T CA 0.379 62.199 62.100 -0.466 0.000 1.113 28 T CB -0.308 68.410 68.868 -0.249 0.000 0.917 28 T HN 0.301 nan 8.240 nan 0.000 0.499 29 R N -0.274 120.001 120.500 -0.376 0.000 2.297 29 R HA 0.204 4.549 4.340 0.008 0.000 0.197 29 R C -0.607 175.378 176.300 -0.524 0.000 0.943 29 R CA 0.298 56.127 56.100 -0.450 0.000 1.038 29 R CB 0.174 30.131 30.300 -0.573 0.000 0.957 29 R HN 0.420 nan 8.270 nan 0.000 0.484 30 Y N -0.884 119.376 120.300 -0.066 0.000 2.361 30 Y HA 0.213 4.766 4.550 0.006 0.000 0.337 30 Y C -0.375 175.556 175.900 0.052 0.000 0.965 30 Y CA -1.810 56.348 58.100 0.097 0.000 1.091 30 Y CB 0.679 39.270 38.460 0.218 0.000 1.182 30 Y HN -0.088 nan 8.280 nan 0.000 0.450 31 W N 4.192 125.649 121.300 0.262 0.000 2.193 31 W HA 0.297 4.960 4.660 0.005 0.000 0.338 31 W C 0.149 176.789 176.519 0.202 0.000 1.310 31 W CA -0.144 57.328 57.345 0.212 0.000 1.243 31 W CB 0.370 30.023 29.460 0.322 0.000 1.165 31 W HN 0.350 nan 8.180 nan 0.000 0.566 32 M N 3.622 123.422 119.600 0.333 0.000 2.205 32 M HA 0.310 4.795 4.480 0.008 0.000 0.344 32 M C -1.137 175.250 176.300 0.146 0.000 1.085 32 M CA -0.275 55.145 55.300 0.200 0.000 1.001 32 M CB 0.529 33.195 32.600 0.110 0.000 1.626 32 M HN 0.387 nan 8.290 nan 0.000 0.442 33 H N 2.572 121.617 119.070 -0.041 0.000 2.525 33 H HA 0.626 5.186 4.556 0.007 0.000 0.340 33 H C -1.699 173.438 175.328 -0.319 0.000 1.168 33 H CA 0.253 56.276 56.048 -0.040 0.000 1.247 33 H CB 1.107 30.853 29.762 -0.026 0.000 1.568 33 H HN 0.738 nan 8.280 nan 0.000 0.536 34 W N 2.095 123.325 121.300 -0.117 0.000 2.647 34 W HA 0.495 5.143 4.660 -0.020 0.000 0.328 34 W C -1.254 175.174 176.519 -0.151 0.000 1.018 34 W CA -0.309 56.962 57.345 -0.123 0.000 1.245 34 W CB 0.935 30.295 29.460 -0.166 0.000 1.356 34 W HN 0.282 nan 8.180 nan 0.000 0.443 35 I N 3.197 123.871 120.570 0.172 0.000 2.530 35 I HA 0.381 4.556 4.170 0.008 0.000 0.297 35 I C -0.109 176.158 176.117 0.251 0.000 1.011 35 I CA -1.091 60.331 61.300 0.203 0.000 1.107 35 I CB 1.807 39.959 38.000 0.253 0.000 1.285 35 I HN 0.176 nan 8.210 nan 0.000 0.436 36 K N 5.135 125.624 120.400 0.148 0.000 2.164 36 K HA 0.561 4.886 4.320 0.008 0.000 0.258 36 K C -1.162 175.440 176.600 0.003 0.000 0.951 36 K CA -0.589 55.673 56.287 -0.042 0.000 0.844 36 K CB 1.439 33.947 32.500 0.013 0.000 1.099 36 K HN 0.695 nan 8.250 nan 0.000 0.435 37 Q N 3.650 123.384 119.800 -0.110 0.000 2.274 37 Q HA 0.271 4.616 4.340 0.008 0.000 0.268 37 Q C -1.699 174.262 176.000 -0.064 0.000 1.015 37 Q CA -0.798 55.015 55.803 0.016 0.000 0.775 37 Q CB 1.737 30.570 28.738 0.158 0.000 1.256 37 Q HN 0.622 nan 8.270 nan 0.000 0.442 38 R N 4.633 125.129 120.500 -0.007 0.000 2.439 38 R HA 0.500 4.844 4.340 0.008 0.000 0.310 38 R C -2.589 173.726 176.300 0.026 0.000 0.955 38 R CA -1.930 54.167 56.100 -0.005 0.000 0.853 38 R CB 1.312 31.625 30.300 0.020 0.000 1.171 38 R HN 0.408 nan 8.270 nan 0.000 0.449 39 P HA 0.009 nan 4.420 nan 0.000 0.256 39 P C 0.291 177.617 177.300 0.042 0.000 1.173 39 P CA 1.220 64.342 63.100 0.037 0.000 0.768 39 P CB 0.646 32.370 31.700 0.040 0.000 0.758 40 G N 1.609 110.433 108.800 0.041 0.000 2.176 40 G HA2 -0.189 3.775 3.960 0.008 0.000 0.232 40 G HA3 -0.189 3.775 3.960 0.008 0.000 0.232 40 G C -0.090 174.837 174.900 0.045 0.000 0.986 40 G CA -0.301 44.824 45.100 0.041 0.000 0.643 40 G HN 0.554 nan 8.290 nan 0.000 0.522 41 Q N -0.729 119.101 119.800 0.049 0.000 2.495 41 Q HA 0.696 5.041 4.340 0.008 0.000 0.287 41 Q C 0.849 176.887 176.000 0.063 0.000 1.078 41 Q CA 0.022 55.860 55.803 0.058 0.000 0.793 41 Q CB 1.315 30.093 28.738 0.067 0.000 1.459 41 Q HN 0.553 nan 8.270 nan 0.000 0.422 42 G N -0.027 108.817 108.800 0.074 0.000 2.514 42 G HA2 0.473 4.437 3.960 0.008 0.000 0.245 42 G HA3 0.473 4.437 3.960 0.008 0.000 0.245 42 G C -0.799 174.166 174.900 0.109 0.000 1.488 42 G CA -0.609 44.540 45.100 0.081 0.000 1.063 42 G HN 0.409 nan 8.290 nan 0.000 0.557 43 L N 0.012 121.316 121.223 0.134 0.000 2.289 43 L HA 0.468 4.813 4.340 0.008 0.000 0.285 43 L C 0.023 177.022 176.870 0.214 0.000 1.049 43 L CA -0.282 54.669 54.840 0.185 0.000 0.804 43 L CB 1.658 43.840 42.059 0.204 0.000 1.195 43 L HN 0.498 nan 8.230 nan 0.000 0.428 44 E N 1.741 122.080 120.200 0.232 0.000 2.187 44 E HA 0.196 4.550 4.350 0.008 0.000 0.268 44 E C -1.619 175.160 176.600 0.299 0.000 0.896 44 E CA -0.820 55.749 56.400 0.281 0.000 0.766 44 E CB 1.610 31.491 29.700 0.302 0.000 1.142 44 E HN 0.440 nan 8.360 nan 0.000 0.408 45 W N 6.238 127.631 121.300 0.155 0.000 2.311 45 W HA 0.273 4.939 4.660 0.010 0.000 0.310 45 W C -0.216 176.317 176.519 0.025 0.000 1.274 45 W CA -0.242 57.169 57.345 0.110 0.000 1.215 45 W CB 0.417 29.968 29.460 0.151 0.000 1.227 45 W HN 0.647 nan 8.180 nan 0.000 0.523 46 I N 4.149 124.299 120.570 -0.701 0.000 2.594 46 I HA 0.378 4.553 4.170 0.008 0.000 0.237 46 I C 1.428 176.909 176.117 -1.061 0.000 1.071 46 I CA 0.882 61.615 61.300 -0.945 0.000 1.427 46 I CB -0.478 37.044 38.000 -0.795 0.000 1.218 46 I HN 0.533 nan 8.210 nan 0.000 0.444 47 G N -0.431 107.664 108.800 -1.175 0.000 2.490 47 G HA2 0.709 4.674 3.960 0.008 0.000 0.308 47 G HA3 0.709 4.674 3.960 0.008 0.000 0.308 47 G C -2.100 172.423 174.900 -0.628 0.000 1.286 47 G CA 0.151 44.503 45.100 -1.247 0.000 0.825 47 G HN 0.412 nan 8.290 nan 0.000 0.479 48 A N -0.994 121.611 122.820 -0.358 0.000 2.587 48 A HA 0.847 5.172 4.320 0.008 0.000 0.293 48 A C -1.573 176.104 177.584 0.155 0.000 1.087 48 A CA -0.522 51.434 52.037 -0.135 0.000 0.692 48 A CB 1.696 20.446 19.000 -0.416 0.000 1.291 48 A HN 1.541 nan 8.150 nan 0.000 0.407 49 I N -0.040 120.698 120.570 0.281 0.000 2.608 49 I HA 0.562 4.736 4.170 0.008 0.000 0.295 49 I C -1.758 174.362 176.117 0.005 0.000 1.049 49 I CA -0.891 60.508 61.300 0.166 0.000 1.063 49 I CB 1.936 39.985 38.000 0.082 0.000 1.248 49 I HN 0.751 nan 8.210 nan 0.000 0.424 50 Y N 9.306 129.258 120.300 -0.579 0.000 2.504 50 Y HA 0.490 5.048 4.550 0.012 0.000 0.339 50 Y C -2.098 173.514 175.900 -0.480 0.000 0.974 50 Y CA -2.432 55.142 58.100 -0.877 0.000 1.232 50 Y CB 0.933 38.556 38.460 -1.395 0.000 1.108 50 Y HN 0.411 nan 8.280 nan 0.000 0.509 51 P HA -0.074 nan 4.420 nan 0.000 0.225 51 P C 1.470 178.489 177.300 -0.469 0.000 1.148 51 P CA 1.578 64.349 63.100 -0.549 0.000 0.779 51 P CB 0.283 31.460 31.700 -0.872 0.000 0.780 52 G N -0.416 107.936 108.800 -0.746 0.000 2.471 52 G HA2 -0.229 3.736 3.960 0.008 0.000 0.219 52 G HA3 -0.229 3.736 3.960 0.008 0.000 0.219 52 G C 1.316 176.211 174.900 -0.008 0.000 1.125 52 G CA 0.686 45.600 45.100 -0.311 0.000 0.775 52 G HN 0.438 nan 8.290 nan 0.000 0.548 53 N N -1.785 116.957 118.700 0.070 0.000 2.067 53 N HA -0.023 4.721 4.740 0.008 0.000 0.227 53 N C 0.707 176.221 175.510 0.006 0.000 1.348 53 N CA 0.694 53.782 53.050 0.063 0.000 0.879 53 N CB 0.388 38.925 38.487 0.083 0.000 1.109 53 N HN -0.036 nan 8.380 nan 0.000 0.501 54 S N 1.527 117.208 115.700 -0.031 0.000 3.319 54 S HA -0.161 4.314 4.470 0.008 0.000 0.319 54 S C -0.693 173.898 174.600 -0.015 0.000 1.236 54 S CA 1.535 59.717 58.200 -0.030 0.000 0.964 54 S CB -1.464 61.736 63.200 0.000 0.000 1.040 54 S HN 0.785 nan 8.310 nan 0.000 0.620 55 D N 1.571 121.945 120.400 -0.044 0.000 2.341 55 D HA 0.464 5.109 4.640 0.008 0.000 0.245 55 D C 0.438 176.760 176.300 0.037 0.000 1.106 55 D CA 0.178 54.178 54.000 0.000 0.000 0.905 55 D CB 0.680 41.477 40.800 -0.004 0.000 1.202 55 D HN 0.387 nan 8.370 nan 0.000 0.426 56 T N -2.273 112.377 114.554 0.161 0.000 2.906 56 T HA 0.599 4.954 4.350 0.008 0.000 0.295 56 T C -0.605 174.221 174.700 0.211 0.000 1.061 56 T CA -1.032 61.174 62.100 0.177 0.000 1.000 56 T CB 1.660 70.525 68.868 -0.005 0.000 1.103 56 T HN 0.286 nan 8.240 nan 0.000 0.486 57 S N 0.776 116.549 115.700 0.122 0.000 2.519 57 S HA 0.693 5.168 4.470 0.008 0.000 0.309 57 S C -1.784 172.751 174.600 -0.109 0.000 1.100 57 S CA -0.636 57.650 58.200 0.144 0.000 1.059 57 S CB 0.329 63.649 63.200 0.200 0.000 1.008 57 S HN 0.613 nan 8.310 nan 0.000 0.478 58 Y N 2.569 122.928 120.300 0.099 0.000 2.524 58 Y HA 0.453 5.006 4.550 0.006 0.000 0.344 58 Y C 0.517 176.465 175.900 0.080 0.000 1.012 58 Y CA -0.923 57.154 58.100 -0.038 0.000 1.068 58 Y CB 1.109 39.581 38.460 0.020 0.000 1.249 58 Y HN 0.630 nan 8.280 nan 0.000 0.468 59 N N 1.265 120.076 118.700 0.185 0.000 2.482 59 N HA -0.005 4.739 4.740 0.008 0.000 0.260 59 N C 0.529 176.245 175.510 0.344 0.000 1.236 59 N CA 0.198 53.477 53.050 0.380 0.000 0.938 59 N CB 1.337 40.080 38.487 0.425 0.000 1.128 59 N HN 0.685 nan 8.380 nan 0.000 0.448 60 Q N 2.142 122.100 119.800 0.264 0.000 2.084 60 Q HA -0.063 4.282 4.340 0.008 0.000 0.202 60 Q C 1.289 177.355 176.000 0.110 0.000 0.978 60 Q CA 1.850 57.751 55.803 0.165 0.000 0.844 60 Q CB -0.100 28.706 28.738 0.113 0.000 0.898 60 Q HN 0.644 nan 8.270 nan 0.000 0.426 61 K N -0.786 119.663 120.400 0.082 0.000 2.286 61 K HA -0.145 4.180 4.320 0.008 0.000 0.203 61 K C 0.457 176.834 176.600 -0.373 0.000 1.045 61 K CA 0.991 57.173 56.287 -0.176 0.000 0.935 61 K CB -0.031 32.287 32.500 -0.302 0.000 0.737 61 K HN 0.182 nan 8.250 nan 0.000 0.460 62 F N -0.362 119.612 119.950 0.039 0.000 2.683 62 F HA 0.193 4.726 4.527 0.011 0.000 0.306 62 F C 1.498 177.249 175.800 -0.081 0.000 1.102 62 F CA -0.418 57.586 58.000 0.006 0.000 1.244 62 F CB 0.356 39.380 39.000 0.041 0.000 1.029 62 F HN -0.037 nan 8.300 nan 0.000 0.545 63 E N 0.741 120.952 120.200 0.019 0.000 2.031 63 E HA -0.156 4.198 4.350 0.008 0.000 0.193 63 E C 2.500 178.979 176.600 -0.202 0.000 0.994 63 E CA 1.298 57.599 56.400 -0.166 0.000 0.800 63 E CB -0.343 29.298 29.700 -0.100 0.000 0.752 63 E HN 0.467 nan 8.360 nan 0.000 0.447 64 G N 0.534 109.268 108.800 -0.111 0.000 2.471 64 G HA2 -0.216 3.749 3.960 0.008 0.000 0.219 64 G HA3 -0.216 3.749 3.960 0.008 0.000 0.219 64 G C 1.470 176.317 174.900 -0.088 0.000 1.125 64 G CA 0.334 45.373 45.100 -0.101 0.000 0.775 64 G HN 0.069 nan 8.290 nan 0.000 0.548 65 K N -0.164 120.202 120.400 -0.056 0.000 2.099 65 K HA 0.360 4.685 4.320 0.008 0.000 0.203 65 K C 1.148 177.741 176.600 -0.011 0.000 1.047 65 K CA 0.543 56.824 56.287 -0.010 0.000 0.963 65 K CB 0.151 32.683 32.500 0.052 0.000 0.759 65 K HN 0.250 nan 8.250 nan 0.000 0.451 66 A N 1.357 124.180 122.820 0.006 0.000 2.306 66 A HA 0.455 4.780 4.320 0.008 0.000 0.330 66 A C -0.968 176.603 177.584 -0.021 0.000 1.146 66 A CA -0.448 51.579 52.037 -0.017 0.000 0.827 66 A CB 1.085 20.098 19.000 0.022 0.000 1.178 66 A HN 0.157 nan 8.150 nan 0.000 0.490 67 K N 1.613 122.010 120.400 -0.005 0.000 2.535 67 K HA 0.529 4.854 4.320 0.008 0.000 0.250 67 K C -2.173 174.453 176.600 0.043 0.000 0.948 67 K CA -0.627 55.705 56.287 0.074 0.000 0.796 67 K CB 1.184 33.676 32.500 -0.014 0.000 1.216 67 K HN 0.468 nan 8.250 nan 0.000 0.432 68 L N 3.726 125.034 121.223 0.141 0.000 2.280 68 L HA 0.425 4.770 4.340 0.008 0.000 0.287 68 L C 0.153 177.066 176.870 0.072 0.000 1.023 68 L CA -0.103 54.740 54.840 0.007 0.000 0.819 68 L CB 1.324 43.333 42.059 -0.084 0.000 1.212 68 L HN 0.824 nan 8.230 nan 0.000 0.420 69 T N 0.296 114.913 114.554 0.104 0.000 2.926 69 T HA 0.964 5.318 4.350 0.008 0.000 0.289 69 T C -0.551 174.297 174.700 0.247 0.000 1.054 69 T CA -0.765 61.409 62.100 0.124 0.000 1.015 69 T CB 2.224 71.118 68.868 0.044 0.000 1.167 69 T HN 0.687 nan 8.240 nan 0.000 0.526 70 A N 1.176 124.134 122.820 0.230 0.000 2.530 70 A HA 0.594 4.919 4.320 0.008 0.000 0.279 70 A C -0.625 177.129 177.584 0.282 0.000 1.109 70 A CA -0.713 51.526 52.037 0.337 0.000 0.763 70 A CB 1.130 20.286 19.000 0.260 0.000 1.257 70 A HN 0.833 nan 8.150 nan 0.000 0.424 71 V N 4.332 124.437 119.914 0.319 0.000 2.326 71 V HA 0.072 4.196 4.120 0.008 0.000 0.249 71 V C 1.745 177.938 176.094 0.165 0.000 1.114 71 V CA 0.893 63.308 62.300 0.191 0.000 1.028 71 V CB -0.599 31.331 31.823 0.178 0.000 1.170 71 V HN 1.056 nan 8.190 nan 0.000 0.494 72 T N 1.929 116.596 114.554 0.189 0.000 2.620 72 T HA -0.295 4.060 4.350 0.008 0.000 0.267 72 T C 1.997 176.746 174.700 0.082 0.000 1.044 72 T CA 2.018 64.242 62.100 0.206 0.000 1.161 72 T CB -0.504 68.440 68.868 0.127 0.000 0.862 72 T HN 0.765 nan 8.240 nan 0.000 0.438 73 S N 2.058 117.776 115.700 0.031 0.000 2.474 73 S HA 0.247 4.722 4.470 0.008 0.000 0.235 73 S C 2.020 176.587 174.600 -0.056 0.000 0.997 73 S CA 0.513 58.707 58.200 -0.010 0.000 0.949 73 S CB -0.462 62.735 63.200 -0.004 0.000 0.766 73 S HN 0.727 nan 8.310 nan 0.000 0.517 74 A N 0.544 123.320 122.820 -0.074 0.000 2.348 74 A HA 0.607 4.932 4.320 0.008 0.000 0.224 74 A C 1.054 178.471 177.584 -0.279 0.000 1.227 74 A CA 0.205 52.172 52.037 -0.116 0.000 0.885 74 A CB -0.345 18.634 19.000 -0.034 0.000 0.933 74 A HN 0.545 nan 8.150 nan 0.000 0.506 75 S N 0.026 115.412 115.700 -0.523 0.000 3.581 75 S HA -0.136 4.339 4.470 0.008 0.000 0.354 75 S C 0.130 174.074 174.600 -1.093 0.000 1.059 75 S CA 1.176 58.639 58.200 -1.227 0.000 1.060 75 S CB -1.956 60.796 63.200 -0.748 0.000 0.908 75 S HN 0.704 nan 8.310 nan 0.000 0.475 76 T N 1.534 115.703 114.554 -0.642 0.000 2.847 76 T HA 0.664 5.019 4.350 0.008 0.000 0.291 76 T C 0.181 174.827 174.700 -0.089 0.000 0.998 76 T CA 0.145 62.030 62.100 -0.359 0.000 0.967 76 T CB 1.633 70.310 68.868 -0.318 0.000 0.954 76 T HN 0.547 nan 8.240 nan 0.000 0.441 77 A N 3.384 126.271 122.820 0.111 0.000 2.302 77 A HA 0.839 5.163 4.320 0.008 0.000 0.285 77 A C -1.197 176.480 177.584 0.155 0.000 1.105 77 A CA -0.340 51.913 52.037 0.359 0.000 0.816 77 A CB 0.419 19.714 19.000 0.492 0.000 1.067 77 A HN 0.772 nan 8.150 nan 0.000 0.489 78 Y N -0.806 119.656 120.300 0.271 0.000 2.693 78 Y HA 0.744 5.297 4.550 0.006 0.000 0.331 78 Y C -0.009 175.749 175.900 -0.237 0.000 1.092 78 Y CA -0.944 57.205 58.100 0.081 0.000 1.131 78 Y CB 2.046 40.509 38.460 0.006 0.000 1.318 78 Y HN 0.664 nan 8.280 nan 0.000 0.510 79 M N 2.220 121.622 119.600 -0.329 0.000 2.272 79 M HA 0.268 4.752 4.480 0.008 0.000 0.240 79 M C -1.947 174.139 176.300 -0.357 0.000 0.991 79 M CA -0.371 54.571 55.300 -0.597 0.000 1.008 79 M CB 1.240 33.029 32.600 -1.351 0.000 2.221 79 M HN 0.801 nan 8.290 nan 0.000 0.469 80 E N 4.679 124.755 120.200 -0.207 0.000 2.248 80 E HA 0.603 4.958 4.350 0.008 0.000 0.272 80 E C -1.435 175.060 176.600 -0.175 0.000 1.008 80 E CA -0.928 55.372 56.400 -0.167 0.000 0.856 80 E CB 2.233 31.873 29.700 -0.101 0.000 1.120 80 E HN 0.491 nan 8.360 nan 0.000 0.397 81 L N 1.215 122.341 121.223 -0.163 0.000 2.354 81 L HA 0.450 4.795 4.340 0.008 0.000 0.269 81 L C -0.182 176.644 176.870 -0.075 0.000 1.005 81 L CA -0.810 53.958 54.840 -0.120 0.000 0.819 81 L CB 1.627 43.603 42.059 -0.137 0.000 1.311 81 L HN 0.608 nan 8.230 nan 0.000 0.423 82 S N 0.110 115.783 115.700 -0.045 0.000 2.542 82 S HA 0.523 4.998 4.470 0.008 0.000 0.293 82 S C -0.096 174.491 174.600 -0.021 0.000 1.089 82 S CA -0.427 57.751 58.200 -0.036 0.000 0.961 82 S CB 1.638 64.814 63.200 -0.040 0.000 1.062 82 S HN 0.635 nan 8.310 nan 0.000 0.483 83 S N 1.143 116.832 115.700 -0.018 0.000 3.711 83 S HA -0.139 4.335 4.470 0.008 0.000 0.374 83 S C -0.056 174.543 174.600 -0.001 0.000 0.969 83 S CA 0.088 58.282 58.200 -0.010 0.000 1.198 83 S CB -1.644 61.550 63.200 -0.010 0.000 0.903 83 S HN 0.585 nan 8.310 nan 0.000 0.493 84 L N 1.090 122.310 121.223 -0.005 0.000 2.455 84 L HA 0.347 4.692 4.340 0.008 0.000 0.272 84 L C 1.008 177.877 176.870 -0.002 0.000 1.174 84 L CA 0.308 55.149 54.840 0.002 0.000 0.869 84 L CB 0.501 42.556 42.059 -0.007 0.000 1.130 84 L HN 0.318 nan 8.230 nan 0.000 0.474 85 T N -0.654 113.912 114.554 0.019 0.000 2.905 85 T HA 0.282 4.636 4.350 0.008 0.000 0.283 85 T C 0.989 175.708 174.700 0.032 0.000 1.031 85 T CA -0.358 61.767 62.100 0.041 0.000 1.002 85 T CB 0.932 69.840 68.868 0.067 0.000 1.200 85 T HN 0.645 nan 8.240 nan 0.000 0.560 86 H N 0.363 119.463 119.070 0.051 0.000 2.389 86 H HA 0.082 4.644 4.556 0.010 0.000 0.299 86 H C 1.810 177.183 175.328 0.075 0.000 1.081 86 H CA 1.623 57.709 56.048 0.063 0.000 1.345 86 H CB 0.212 30.003 29.762 0.049 0.000 1.393 86 H HN 0.614 nan 8.280 nan 0.000 0.520 87 E N 0.303 120.607 120.200 0.173 0.000 2.515 87 E HA -0.106 4.249 4.350 0.008 0.000 0.201 87 E C 0.432 177.117 176.600 0.142 0.000 1.071 87 E CA 0.508 56.988 56.400 0.133 0.000 0.880 87 E CB 0.147 29.909 29.700 0.102 0.000 0.828 87 E HN 0.561 nan 8.360 nan 0.000 0.540 88 D N 0.227 120.718 120.400 0.151 0.000 2.349 88 D HA 0.031 4.676 4.640 0.008 0.000 0.214 88 D C -0.129 176.306 176.300 0.225 0.000 1.063 88 D CA 0.187 54.324 54.000 0.227 0.000 0.847 88 D CB 0.431 41.357 40.800 0.210 0.000 0.933 88 D HN -0.088 nan 8.370 nan 0.000 0.513 89 S N 0.897 116.685 115.700 0.148 0.000 2.498 89 S HA 0.491 4.965 4.470 0.008 0.000 0.281 89 S C 0.387 175.031 174.600 0.073 0.000 1.265 89 S CA -0.266 58.009 58.200 0.126 0.000 1.071 89 S CB 1.160 64.430 63.200 0.117 0.000 0.894 89 S HN 0.393 nan 8.310 nan 0.000 0.491 90 A N 3.106 125.936 122.820 0.017 0.000 2.361 90 A HA 0.608 4.933 4.320 0.008 0.000 0.297 90 A C -1.672 175.746 177.584 -0.277 0.000 1.036 90 A CA -0.724 51.209 52.037 -0.173 0.000 0.589 90 A CB 0.507 19.292 19.000 -0.358 0.000 1.418 90 A HN 0.555 nan 8.150 nan 0.000 0.539 91 V N 0.460 120.125 119.914 -0.415 0.000 2.495 91 V HA 0.599 4.723 4.120 0.008 0.000 0.298 91 V C -1.490 174.234 176.094 -0.618 0.000 1.031 91 V CA -0.278 61.792 62.300 -0.383 0.000 0.871 91 V CB 1.226 32.861 31.823 -0.313 0.000 0.988 91 V HN 0.686 nan 8.190 nan 0.000 0.432 92 Y N 3.893 124.045 120.300 -0.247 0.000 2.328 92 Y HA 0.649 5.204 4.550 0.008 0.000 0.336 92 Y C -0.535 175.261 175.900 -0.174 0.000 0.960 92 Y CA -0.663 57.381 58.100 -0.094 0.000 1.134 92 Y CB 1.556 40.069 38.460 0.090 0.000 1.166 92 Y HN 0.536 nan 8.280 nan 0.000 0.464 93 Y N 1.757 122.215 120.300 0.262 0.000 2.409 93 Y HA 0.547 5.102 4.550 0.008 0.000 0.339 93 Y C 0.133 175.964 175.900 -0.115 0.000 1.033 93 Y CA -1.486 56.702 58.100 0.146 0.000 1.094 93 Y CB 1.233 39.884 38.460 0.319 0.000 1.210 93 Y HN 0.657 nan 8.280 nan 0.000 0.456 94 c N 0.649 119.096 118.600 -0.256 0.000 2.358 94 c HA 0.936 5.510 4.570 0.008 0.000 0.342 94 c C -0.131 173.708 174.090 -0.419 0.000 1.234 94 c CA -0.972 54.927 56.329 -0.717 0.000 1.969 94 c CB 0.006 41.815 42.510 -1.169 0.000 2.346 94 c HN 0.856 nan 8.230 nan 0.000 0.525 95 S N 1.652 117.021 115.700 -0.552 0.000 2.546 95 S HA 0.606 5.081 4.470 0.008 0.000 0.274 95 S C -0.924 173.490 174.600 -0.310 0.000 1.121 95 S CA -0.777 57.063 58.200 -0.601 0.000 0.887 95 S CB 1.094 63.373 63.200 -1.535 0.000 1.094 95 S HN 1.002 nan 8.310 nan 0.000 0.474 96 R N 0.730 121.139 120.500 -0.152 0.000 2.442 96 R HA 0.198 4.542 4.340 0.008 0.000 0.291 96 R C -1.089 175.249 176.300 0.063 0.000 1.069 96 R CA -0.143 55.942 56.100 -0.026 0.000 1.022 96 R CB 0.319 30.527 30.300 -0.154 0.000 0.976 96 R HN 0.723 nan 8.270 nan 0.000 0.443 97 D N 3.486 123.995 120.400 0.180 0.000 2.359 97 D HA -0.012 4.632 4.640 0.008 0.000 0.230 97 D C 0.117 176.443 176.300 0.044 0.000 1.118 97 D CA -0.204 53.853 54.000 0.096 0.000 0.844 97 D CB 0.637 41.518 40.800 0.135 0.000 1.059 97 D HN 0.528 nan 8.370 nan 0.000 0.493 98 Y N 3.683 123.834 120.300 -0.248 0.000 2.457 98 Y HA 0.178 4.732 4.550 0.006 0.000 0.292 98 Y C 1.439 177.257 175.900 -0.136 0.000 1.125 98 Y CA 1.625 59.550 58.100 -0.293 0.000 1.254 98 Y CB 0.470 38.614 38.460 -0.526 0.000 1.012 98 Y HN 0.573 nan 8.280 nan 0.000 0.555 99 G N -1.422 107.271 108.800 -0.180 0.000 2.067 99 G HA2 -0.262 3.703 3.960 0.008 0.000 0.080 99 G HA3 -0.262 3.703 3.960 0.008 0.000 0.080 99 G C -0.039 174.764 174.900 -0.162 0.000 2.159 99 G CA 0.005 45.026 45.100 -0.133 0.000 1.192 99 G HN 0.141 nan 8.290 nan 0.000 0.351 100 Y N 2.304 122.491 120.300 -0.188 0.000 2.493 100 Y HA 0.574 5.129 4.550 0.009 0.000 0.275 100 Y C 0.014 175.888 175.900 -0.043 0.000 1.183 100 Y CA -0.366 57.667 58.100 -0.111 0.000 1.258 100 Y CB 0.012 38.486 38.460 0.023 0.000 1.108 100 Y HN 0.466 nan 8.280 nan 0.000 0.521 101 Y N -4.642 115.498 120.300 -0.267 0.000 2.592 101 Y HA 0.474 5.029 4.550 0.007 0.000 0.334 101 Y C -1.536 174.157 175.900 -0.344 0.000 1.136 101 Y CA -2.773 55.104 58.100 -0.370 0.000 1.042 101 Y CB -0.144 38.229 38.460 -0.146 0.000 1.325 101 Y HN -0.224 nan 8.280 nan 0.000 0.457 102 F N 3.102 123.038 119.950 -0.024 0.000 2.472 102 F HA 0.222 4.755 4.527 0.011 0.000 0.364 102 F C 0.953 176.760 175.800 0.012 0.000 1.090 102 F CA -0.493 57.401 58.000 -0.178 0.000 1.188 102 F CB 0.711 39.472 39.000 -0.399 0.000 1.105 102 F HN 0.733 nan 8.300 nan 0.000 0.536 103 D N 1.674 122.132 120.400 0.097 0.000 2.615 103 D HA 0.037 4.681 4.640 0.008 0.000 0.259 103 D C 0.105 176.214 176.300 -0.319 0.000 0.999 103 D CA 0.499 54.471 54.000 -0.046 0.000 0.938 103 D CB -0.278 40.431 40.800 -0.153 0.000 1.121 103 D HN 0.233 nan 8.370 nan 0.000 0.487 104 F N -0.747 119.217 119.950 0.024 0.000 2.497 104 F HA 0.574 5.106 4.527 0.009 0.000 0.331 104 F C -0.561 175.266 175.800 0.044 0.000 1.060 104 F CA -0.841 57.206 58.000 0.078 0.000 0.989 104 F CB 1.365 40.346 39.000 -0.033 0.000 1.245 104 F HN -0.193 nan 8.300 nan 0.000 0.486 105 W N -0.179 121.186 121.300 0.108 0.000 3.256 105 W HA 0.605 5.267 4.660 0.003 0.000 0.324 105 W C -0.037 176.512 176.519 0.049 0.000 1.196 105 W CA -1.292 56.055 57.345 0.003 0.000 1.206 105 W CB 1.491 30.883 29.460 -0.114 0.000 1.385 105 W HN 0.672 nan 8.180 nan 0.000 0.522 106 G N 1.461 110.419 108.800 0.263 0.000 2.504 106 G HA2 0.311 4.276 3.960 0.008 0.000 0.288 106 G HA3 0.311 4.276 3.960 0.008 0.000 0.288 106 G C 0.666 175.741 174.900 0.291 0.000 1.182 106 G CA -0.417 44.803 45.100 0.201 0.000 0.894 106 G HN 0.508 nan 8.290 nan 0.000 0.521 107 Q N 0.012 119.935 119.800 0.205 0.000 2.439 107 Q HA 0.160 4.505 4.340 0.008 0.000 0.211 107 Q C 0.803 176.953 176.000 0.250 0.000 0.978 107 Q CA 1.065 56.995 55.803 0.212 0.000 0.897 107 Q CB -0.484 28.326 28.738 0.119 0.000 0.956 107 Q HN 1.826 nan 8.270 nan 0.000 0.483 108 G N -0.226 108.682 108.800 0.180 0.000 2.674 108 G HA2 -0.073 3.891 3.960 0.008 0.000 0.686 108 G HA3 -0.073 3.891 3.960 0.008 0.000 0.686 108 G C -1.010 173.880 174.900 -0.016 0.000 1.195 108 G CA -0.341 44.702 45.100 -0.095 0.000 0.776 108 G HN 0.182 nan 8.290 nan 0.000 0.654 109 T N 1.717 116.269 114.554 -0.002 0.000 2.848 109 T HA 0.702 5.057 4.350 0.008 0.000 0.285 109 T C 0.127 174.874 174.700 0.079 0.000 0.995 109 T CA -0.233 61.908 62.100 0.069 0.000 0.970 109 T CB 1.746 70.694 68.868 0.133 0.000 0.976 109 T HN 0.741 nan 8.240 nan 0.000 0.441 110 T N 4.354 118.939 114.554 0.053 0.000 2.767 110 T HA 0.516 4.870 4.350 0.008 0.000 0.288 110 T C -0.580 174.178 174.700 0.097 0.000 0.963 110 T CA -0.609 61.520 62.100 0.049 0.000 1.019 110 T CB 0.570 69.439 68.868 0.002 0.000 0.923 110 T HN 0.323 nan 8.240 nan 0.000 0.468 111 L N 3.566 124.885 121.223 0.160 0.000 2.322 111 L HA 0.571 4.915 4.340 0.008 0.000 0.281 111 L C -0.688 176.253 176.870 0.119 0.000 1.014 111 L CA -0.473 54.458 54.840 0.150 0.000 0.815 111 L CB 1.742 43.937 42.059 0.227 0.000 1.247 111 L HN 0.602 nan 8.230 nan 0.000 0.421 112 T N 4.194 118.800 114.554 0.088 0.000 2.770 112 T HA 0.422 4.777 4.350 0.008 0.000 0.283 112 T C -0.319 174.442 174.700 0.101 0.000 0.988 112 T CA -0.309 61.850 62.100 0.099 0.000 0.957 112 T CB 1.782 70.697 68.868 0.079 0.000 0.930 112 T HN 0.338 nan 8.240 nan 0.000 0.443 113 V N 4.470 124.424 119.914 0.067 0.000 2.347 113 V HA 0.735 4.860 4.120 0.008 0.000 0.280 113 V C -0.102 175.941 176.094 -0.085 0.000 1.021 113 V CA -0.431 61.854 62.300 -0.026 0.000 0.847 113 V CB 0.792 32.562 31.823 -0.087 0.000 0.990 113 V HN 1.128 nan 8.190 nan 0.000 0.444 114 S N 2.252 117.935 115.700 -0.029 0.000 2.578 114 S HA 0.310 4.784 4.470 0.008 0.000 0.272 114 S C 0.324 174.900 174.600 -0.040 0.000 1.145 114 S CA -0.378 57.802 58.200 -0.035 0.000 0.835 114 S CB 1.603 64.878 63.200 0.126 0.000 1.104 114 S HN 0.424 nan 8.310 nan 0.000 0.458 115 S N 0.476 116.154 115.700 -0.036 0.000 2.481 115 S HA 0.290 4.765 4.470 0.008 0.000 0.231 115 S C 1.099 175.621 174.600 -0.130 0.000 0.996 115 S CA 0.463 58.634 58.200 -0.049 0.000 0.942 115 S CB -0.485 62.712 63.200 -0.005 0.000 0.768 115 S HN 1.146 nan 8.310 nan 0.000 0.520 116 A N 2.141 124.790 122.820 -0.284 0.000 2.386 116 A HA 0.563 4.887 4.320 0.008 0.000 0.248 116 A C 0.463 177.772 177.584 -0.458 0.000 1.082 116 A CA -0.531 51.203 52.037 -0.505 0.000 0.789 116 A CB 0.296 18.687 19.000 -1.014 0.000 1.025 116 A HN 0.327 nan 8.150 nan 0.000 0.490 117 S N 0.249 115.760 115.700 -0.314 0.000 2.608 117 S HA 0.512 4.987 4.470 0.008 0.000 0.291 117 S C 0.051 174.669 174.600 0.030 0.000 1.146 117 S CA -0.633 57.508 58.200 -0.098 0.000 1.043 117 S CB 1.215 64.386 63.200 -0.048 0.000 1.037 117 S HN 0.694 nan 8.310 nan 0.000 0.520 118 T N 2.694 117.343 114.554 0.158 0.000 2.908 118 T HA 0.171 4.526 4.350 0.008 0.000 0.301 118 T C -0.027 174.809 174.700 0.227 0.000 1.019 118 T CA 0.427 62.691 62.100 0.273 0.000 1.152 118 T CB -0.144 68.847 68.868 0.206 0.000 0.966 118 T HN 0.545 nan 8.240 nan 0.000 0.540 119 K N 2.002 122.584 120.400 0.304 0.000 2.565 119 K HA 0.508 4.832 4.320 0.008 0.000 0.249 119 K C 0.271 177.019 176.600 0.247 0.000 0.958 119 K CA -0.653 55.762 56.287 0.215 0.000 0.806 119 K CB 1.383 33.980 32.500 0.163 0.000 1.194 119 K HN 0.741 nan 8.250 nan 0.000 0.434 120 G N 3.684 112.601 108.800 0.195 0.000 2.594 120 G HA2 0.263 4.227 3.960 0.008 0.000 0.243 120 G HA3 0.263 4.227 3.960 0.008 0.000 0.243 120 G C -2.408 172.502 174.900 0.017 0.000 1.229 120 G CA -0.816 44.379 45.100 0.159 0.000 0.843 120 G HN 0.430 nan 8.290 nan 0.000 0.578 121 P HA 0.272 nan 4.420 nan 0.000 0.286 121 P C -0.521 176.681 177.300 -0.164 0.000 1.261 121 P CA -0.497 62.528 63.100 -0.126 0.000 0.821 121 P CB 1.630 33.152 31.700 -0.297 0.000 1.013 122 S N 0.904 116.475 115.700 -0.215 0.000 2.499 122 S HA 0.385 4.859 4.470 0.008 0.000 0.279 122 S C 0.240 174.450 174.600 -0.649 0.000 1.219 122 S CA -0.727 57.205 58.200 -0.446 0.000 1.062 122 S CB 0.633 63.519 63.200 -0.523 0.000 0.978 122 S HN 0.258 nan 8.310 nan 0.000 0.489 123 V N 4.020 123.567 119.914 -0.611 0.000 2.398 123 V HA 0.511 4.636 4.120 0.008 0.000 0.286 123 V C -1.031 174.805 176.094 -0.431 0.000 1.026 123 V CA -0.526 61.508 62.300 -0.444 0.000 0.868 123 V CB 0.461 32.139 31.823 -0.242 0.000 0.982 123 V HN 0.765 nan 8.190 nan 0.000 0.443 124 F N 5.896 125.851 119.950 0.008 0.000 2.520 124 F HA 0.573 5.105 4.527 0.009 0.000 0.322 124 F C -2.157 173.663 175.800 0.034 0.000 1.103 124 F CA -3.124 54.889 58.000 0.021 0.000 0.926 124 F CB 2.096 41.112 39.000 0.026 0.000 1.154 124 F HN 0.292 nan 8.300 nan 0.000 0.453 125 P HA 0.163 nan 4.420 nan 0.000 0.271 125 P C -0.653 176.739 177.300 0.153 0.000 1.220 125 P CA 0.027 63.229 63.100 0.170 0.000 0.768 125 P CB 1.088 32.872 31.700 0.141 0.000 0.848 126 L N 2.944 124.259 121.223 0.153 0.000 2.407 126 L HA 0.363 4.708 4.340 0.008 0.000 0.261 126 L C 1.036 177.963 176.870 0.095 0.000 1.108 126 L CA -0.806 54.101 54.840 0.112 0.000 0.995 126 L CB 0.367 42.495 42.059 0.115 0.000 1.349 126 L HN 0.400 nan 8.230 nan 0.000 0.423 127 A N 3.882 126.749 122.820 0.078 0.000 2.520 127 A HA 0.293 4.618 4.320 0.008 0.000 0.235 127 A C -2.128 175.479 177.584 0.039 0.000 1.065 127 A CA -0.831 51.246 52.037 0.067 0.000 0.764 127 A CB -0.423 18.611 19.000 0.057 0.000 1.002 127 A HN 0.399 nan 8.150 nan 0.000 0.502 128 P HA 0.093 nan 4.420 nan 0.000 0.252 128 P C -0.152 177.152 177.300 0.006 0.000 1.183 128 P CA 0.763 63.863 63.100 0.000 0.000 0.973 128 P CB 0.391 32.089 31.700 -0.003 0.000 0.990 129 S N 1.800 117.501 115.700 0.001 0.000 2.795 129 S HA 0.483 4.958 4.470 0.008 0.000 0.308 129 S C -0.449 174.146 174.600 -0.008 0.000 1.098 129 S CA -0.519 57.681 58.200 -0.000 0.000 0.934 129 S CB 0.561 63.762 63.200 0.002 0.000 1.300 129 S HN 0.310 nan 8.310 nan 0.000 0.566 130 S N 1.552 117.248 115.700 -0.008 0.000 4.659 130 S HA -0.152 4.323 4.470 0.008 0.000 0.563 130 S C 0.609 175.201 174.600 -0.012 0.000 0.980 130 S CA 1.319 59.513 58.200 -0.010 0.000 1.141 130 S CB -0.573 62.620 63.200 -0.012 0.000 2.127 130 S HN 0.750 nan 8.310 nan 0.000 0.340 131 K N 0.157 120.551 120.400 -0.010 0.000 3.596 131 K HA -0.306 4.019 4.320 0.008 0.000 0.295 131 K C 1.702 178.297 176.600 -0.009 0.000 1.230 131 K CA 1.141 57.423 56.287 -0.009 0.000 1.029 131 K CB -1.819 30.674 32.500 -0.012 0.000 1.303 131 K HN 0.692 nan 8.250 nan 0.000 0.442 132 S N 0.218 115.912 115.700 -0.010 0.000 2.434 132 S HA -0.334 4.141 4.470 0.008 0.000 0.250 132 S C 1.560 176.160 174.600 -0.000 0.000 1.102 132 S CA 2.750 60.946 58.200 -0.007 0.000 1.104 132 S CB -0.312 62.887 63.200 -0.002 0.000 0.957 132 S HN 0.586 nan 8.310 nan 0.000 0.456 133 T N -1.218 113.337 114.554 0.001 0.000 3.535 133 T HA 0.263 4.618 4.350 0.008 0.000 0.223 133 T C 0.887 175.588 174.700 0.001 0.000 0.933 133 T CA 0.377 62.479 62.100 0.003 0.000 1.445 133 T CB -0.666 68.204 68.868 0.004 0.000 1.286 133 T HN 0.220 nan 8.240 nan 0.000 0.436 134 S N 1.676 117.375 115.700 -0.000 0.000 3.024 134 S HA 0.559 5.034 4.470 0.008 0.000 0.316 134 S C 0.964 175.562 174.600 -0.003 0.000 1.197 134 S CA -0.118 58.081 58.200 -0.001 0.000 1.097 134 S CB -0.150 63.049 63.200 -0.001 0.000 1.471 134 S HN 0.904 nan 8.310 nan 0.000 0.543 135 G N 0.764 109.562 108.800 -0.003 0.000 4.212 135 G HA2 0.389 4.353 3.960 0.008 0.000 0.199 135 G HA3 0.389 4.353 3.960 0.008 0.000 0.199 135 G C 0.707 175.604 174.900 -0.005 0.000 0.986 135 G CA 0.233 45.330 45.100 -0.005 0.000 0.985 135 G HN 1.208 nan 8.290 nan 0.000 0.378 136 G N -0.910 107.887 108.800 -0.005 0.000 2.284 136 G HA2 -0.133 3.831 3.960 0.008 0.000 0.230 136 G HA3 -0.133 3.831 3.960 0.008 0.000 0.230 136 G C 0.246 175.141 174.900 -0.008 0.000 1.021 136 G CA 1.021 46.119 45.100 -0.004 0.000 0.619 136 G HN 1.389 nan 8.290 nan 0.000 0.510 137 T N 0.859 115.405 114.554 -0.013 0.000 2.841 137 T HA 0.789 5.143 4.350 0.008 0.000 0.283 137 T C -0.082 174.600 174.700 -0.030 0.000 1.000 137 T CA 0.514 62.600 62.100 -0.023 0.000 0.977 137 T CB 1.862 70.719 68.868 -0.019 0.000 0.979 137 T HN 1.465 nan 8.240 nan 0.000 0.446 138 A N 1.836 124.626 122.820 -0.050 0.000 2.413 138 A HA 0.971 5.296 4.320 0.008 0.000 0.307 138 A C -0.824 176.705 177.584 -0.091 0.000 1.087 138 A CA -0.889 51.114 52.037 -0.058 0.000 0.750 138 A CB 1.426 20.390 19.000 -0.060 0.000 1.296 138 A HN 1.059 nan 8.150 nan 0.000 0.423 139 A N 0.748 123.519 122.820 -0.081 0.000 2.365 139 A HA 0.809 5.134 4.320 0.008 0.000 0.318 139 A C -1.138 176.387 177.584 -0.098 0.000 1.091 139 A CA -0.346 51.634 52.037 -0.095 0.000 0.763 139 A CB 0.673 19.648 19.000 -0.041 0.000 1.248 139 A HN 0.908 nan 8.150 nan 0.000 0.442 140 L N 0.682 121.817 121.223 -0.148 0.000 2.303 140 L HA 1.008 5.353 4.340 0.008 0.000 0.256 140 L C 0.589 177.457 176.870 -0.003 0.000 1.034 140 L CA -0.029 54.758 54.840 -0.090 0.000 0.832 140 L CB 1.851 43.803 42.059 -0.180 0.000 1.403 140 L HN 1.166 nan 8.230 nan 0.000 0.419 141 G N -1.479 107.438 108.800 0.195 0.000 2.430 141 G HA2 0.542 4.507 3.960 0.008 0.000 0.300 141 G HA3 0.542 4.507 3.960 0.008 0.000 0.300 141 G C -2.189 172.963 174.900 0.420 0.000 1.330 141 G CA -0.475 44.867 45.100 0.402 0.000 0.813 141 G HN 0.645 nan 8.290 nan 0.000 0.487 142 c N -0.537 118.273 118.600 0.350 0.000 2.563 142 c HA 0.751 5.325 4.570 0.008 0.000 0.314 142 c C -0.387 173.793 174.090 0.150 0.000 1.199 142 c CA -0.523 55.904 56.329 0.163 0.000 1.564 142 c CB 0.867 43.369 42.510 -0.015 0.000 2.173 142 c HN 0.791 nan 8.230 nan 0.000 0.485 143 L N 3.888 125.198 121.223 0.146 0.000 2.280 143 L HA 0.668 5.012 4.340 0.008 0.000 0.287 143 L C -0.630 176.286 176.870 0.076 0.000 1.023 143 L CA 0.152 55.083 54.840 0.151 0.000 0.819 143 L CB 1.117 43.310 42.059 0.223 0.000 1.212 143 L HN 0.510 nan 8.230 nan 0.000 0.420 144 V N 6.229 126.166 119.914 0.038 0.000 2.304 144 V HA 0.415 4.539 4.120 0.008 0.000 0.269 144 V C 0.147 176.275 176.094 0.057 0.000 1.036 144 V CA -0.518 61.744 62.300 -0.063 0.000 0.840 144 V CB 0.833 32.564 31.823 -0.154 0.000 1.036 144 V HN 0.714 nan 8.190 nan 0.000 0.466 145 K N 2.764 123.187 120.400 0.037 0.000 2.267 145 K HA 0.373 4.698 4.320 0.008 0.000 0.246 145 K C -0.648 176.059 176.600 0.177 0.000 0.954 145 K CA -0.637 55.744 56.287 0.157 0.000 0.824 145 K CB 1.264 33.874 32.500 0.183 0.000 1.167 145 K HN 0.622 nan 8.250 nan 0.000 0.431 146 D N 2.061 122.582 120.400 0.202 0.000 2.904 146 D HA -0.231 4.414 4.640 0.008 0.000 0.231 146 D C -1.079 175.341 176.300 0.200 0.000 1.185 146 D CA 1.220 55.310 54.000 0.150 0.000 0.783 146 D CB -1.247 39.616 40.800 0.105 0.000 0.961 146 D HN 0.439 nan 8.370 nan 0.000 0.409 147 Y N -1.286 119.051 120.300 0.062 0.000 2.602 147 Y HA 0.815 5.368 4.550 0.006 0.000 0.342 147 Y C -1.138 174.922 175.900 0.266 0.000 1.029 147 Y CA -1.986 56.124 58.100 0.015 0.000 1.080 147 Y CB 1.509 39.790 38.460 -0.299 0.000 1.284 147 Y HN -0.026 nan 8.280 nan 0.000 0.485 148 F N 3.440 123.476 119.950 0.143 0.000 2.635 148 F HA 0.667 5.198 4.527 0.008 0.000 0.314 148 F C -3.037 172.977 175.800 0.357 0.000 1.119 148 F CA -2.005 56.121 58.000 0.210 0.000 1.000 148 F CB 2.443 41.513 39.000 0.116 0.000 1.278 148 F HN 0.480 nan 8.300 nan 0.000 0.446 149 P HA 0.223 nan 4.420 nan 0.000 0.301 149 P C -0.977 176.223 177.300 -0.167 0.000 1.309 149 P CA -0.277 62.408 63.100 -0.692 0.000 0.782 149 P CB 1.157 32.510 31.700 -0.578 0.000 1.282 150 E N 0.436 120.380 120.200 -0.427 0.000 2.390 150 E HA 0.242 4.596 4.350 0.008 0.000 0.261 150 E C -1.719 174.835 176.600 -0.077 0.000 1.076 150 E CA -0.976 55.261 56.400 -0.273 0.000 0.905 150 E CB -0.004 29.387 29.700 -0.516 0.000 0.984 150 E HN 0.433 nan 8.360 nan 0.000 0.427 151 P HA 0.369 nan 4.420 nan 0.000 0.288 151 P C -0.957 176.431 177.300 0.146 0.000 1.300 151 P CA -0.622 62.509 63.100 0.053 0.000 0.910 151 P CB 1.780 33.476 31.700 -0.007 0.000 1.256 152 V N -0.147 119.802 119.914 0.057 0.000 2.919 152 V HA 0.549 4.673 4.120 0.008 0.000 0.316 152 V C -0.494 175.561 176.094 -0.065 0.000 1.077 152 V CA -0.327 61.933 62.300 -0.067 0.000 0.977 152 V CB 2.310 33.853 31.823 -0.466 0.000 1.039 152 V HN 0.672 nan 8.190 nan 0.000 0.441 153 T N 3.458 117.966 114.554 -0.077 0.000 2.847 153 T HA 0.548 4.903 4.350 0.008 0.000 0.291 153 T C -0.896 173.747 174.700 -0.095 0.000 0.998 153 T CA -0.244 61.818 62.100 -0.064 0.000 0.967 153 T CB 1.309 70.150 68.868 -0.044 0.000 0.954 153 T HN 0.397 nan 8.240 nan 0.000 0.441 154 V N 3.868 123.729 119.914 -0.090 0.000 2.459 154 V HA 0.835 4.960 4.120 0.008 0.000 0.295 154 V C 0.063 176.084 176.094 -0.122 0.000 1.029 154 V CA -0.604 61.612 62.300 -0.141 0.000 0.874 154 V CB 1.681 33.435 31.823 -0.114 0.000 0.985 154 V HN 1.056 nan 8.190 nan 0.000 0.438 155 S N 2.836 118.412 115.700 -0.207 0.000 2.618 155 S HA 0.766 5.240 4.470 0.008 0.000 0.277 155 S C -1.801 172.628 174.600 -0.285 0.000 1.138 155 S CA -0.906 57.224 58.200 -0.118 0.000 0.844 155 S CB 1.594 64.773 63.200 -0.035 0.000 1.127 155 S HN 0.485 nan 8.310 nan 0.000 0.474 156 W N 1.022 122.334 121.300 0.021 0.000 2.573 156 W HA 0.558 5.223 4.660 0.008 0.000 0.326 156 W C 0.007 176.550 176.519 0.040 0.000 1.049 156 W CA -0.149 57.224 57.345 0.046 0.000 1.220 156 W CB 0.814 30.314 29.460 0.067 0.000 1.373 156 W HN 0.851 nan 8.180 nan 0.000 0.507 157 N N 1.784 120.621 118.700 0.229 0.000 2.716 157 N HA -0.250 4.494 4.740 0.008 0.000 0.250 157 N C 0.212 175.767 175.510 0.075 0.000 1.033 157 N CA 1.679 54.812 53.050 0.138 0.000 0.727 157 N CB -1.646 36.940 38.487 0.166 0.000 0.950 157 N HN 0.528 nan 8.380 nan 0.000 0.541 158 S N -3.204 112.520 115.700 0.040 0.000 3.521 158 S HA -0.156 4.319 4.470 0.008 0.000 0.328 158 S C 1.391 176.009 174.600 0.029 0.000 1.165 158 S CA 1.783 59.992 58.200 0.016 0.000 0.941 158 S CB -1.545 61.660 63.200 0.007 0.000 0.951 158 S HN 1.610 nan 8.310 nan 0.000 0.539 159 G N -0.353 108.481 108.800 0.057 0.000 2.213 159 G HA2 -0.093 3.871 3.960 0.008 0.000 0.226 159 G HA3 -0.093 3.871 3.960 0.008 0.000 0.226 159 G C 0.842 175.779 174.900 0.062 0.000 0.992 159 G CA 0.793 45.928 45.100 0.057 0.000 0.632 159 G HN 1.714 nan 8.290 nan 0.000 0.511 160 A N -0.830 122.028 122.820 0.064 0.000 2.172 160 A HA 0.524 4.849 4.320 0.008 0.000 0.216 160 A C 1.062 178.689 177.584 0.071 0.000 1.154 160 A CA 1.691 53.761 52.037 0.054 0.000 0.701 160 A CB 0.017 19.042 19.000 0.042 0.000 0.789 160 A HN 1.302 nan 8.150 nan 0.000 0.465 161 L N -0.312 120.980 121.223 0.115 0.000 2.319 161 L HA 0.520 4.865 4.340 0.008 0.000 0.281 161 L C 0.519 177.440 176.870 0.085 0.000 1.005 161 L CA 0.314 55.220 54.840 0.109 0.000 0.828 161 L CB 1.698 43.860 42.059 0.173 0.000 1.227 161 L HN 0.151 nan 8.230 nan 0.000 0.415 162 T N -0.123 114.448 114.554 0.027 0.000 3.058 162 T HA 0.141 4.496 4.350 0.008 0.000 0.247 162 T C 0.622 175.286 174.700 -0.059 0.000 0.987 162 T CA 0.071 62.171 62.100 -0.001 0.000 1.062 162 T CB 0.129 68.994 68.868 -0.005 0.000 1.048 162 T HN 0.489 nan 8.240 nan 0.000 0.468 163 S N 1.427 117.092 115.700 -0.059 0.000 2.481 163 S HA 0.441 4.916 4.470 0.008 0.000 0.282 163 S C 1.432 175.949 174.600 -0.139 0.000 1.243 163 S CA 0.479 58.626 58.200 -0.088 0.000 1.078 163 S CB 0.128 63.294 63.200 -0.056 0.000 0.916 163 S HN 0.835 nan 8.310 nan 0.000 0.495 164 G N 2.177 110.858 108.800 -0.199 0.000 2.179 164 G HA2 -0.233 3.732 3.960 0.008 0.000 0.220 164 G HA3 -0.233 3.732 3.960 0.008 0.000 0.220 164 G C 0.115 174.768 174.900 -0.411 0.000 0.990 164 G CA -0.286 44.655 45.100 -0.264 0.000 0.646 164 G HN 0.681 nan 8.290 nan 0.000 0.517 165 V N 1.644 121.344 119.914 -0.356 0.000 2.585 165 V HA 0.435 4.559 4.120 0.008 0.000 0.296 165 V C 0.350 176.221 176.094 -0.371 0.000 1.035 165 V CA 0.281 62.405 62.300 -0.293 0.000 1.084 165 V CB 0.692 32.440 31.823 -0.124 0.000 0.953 165 V HN 0.432 nan 8.190 nan 0.000 0.483 166 H N 1.559 120.565 119.070 -0.108 0.000 2.991 166 H HA 0.412 4.972 4.556 0.008 0.000 0.304 166 H C -0.107 175.068 175.328 -0.255 0.000 1.040 166 H CA -0.393 55.497 56.048 -0.264 0.000 1.410 166 H CB 1.150 30.672 29.762 -0.399 0.000 1.529 166 H HN 0.581 nan 8.280 nan 0.000 0.509 167 T N 4.177 118.676 114.554 -0.092 0.000 2.771 167 T HA 0.279 4.634 4.350 0.008 0.000 0.291 167 T C -0.113 174.524 174.700 -0.105 0.000 0.954 167 T CA -0.405 61.710 62.100 0.025 0.000 1.045 167 T CB 0.134 69.043 68.868 0.068 0.000 0.917 167 T HN 0.207 nan 8.240 nan 0.000 0.484 168 F N 3.175 123.190 119.950 0.108 0.000 2.378 168 F HA 0.452 4.983 4.527 0.008 0.000 0.325 168 F C -1.683 174.165 175.800 0.079 0.000 1.097 168 F CA -2.533 55.519 58.000 0.088 0.000 1.079 168 F CB -0.005 39.042 39.000 0.079 0.000 1.240 168 F HN 0.340 nan 8.300 nan 0.000 0.519 169 P HA 0.117 nan 4.420 nan 0.000 0.265 169 P C -0.913 176.495 177.300 0.179 0.000 1.187 169 P CA -0.152 63.039 63.100 0.151 0.000 0.766 169 P CB 0.323 32.102 31.700 0.131 0.000 0.820 170 A N 2.699 125.606 122.820 0.147 0.000 2.425 170 A HA 0.364 4.689 4.320 0.008 0.000 0.242 170 A C -0.037 177.673 177.584 0.209 0.000 1.077 170 A CA -0.072 52.078 52.037 0.188 0.000 0.781 170 A CB 0.196 19.260 19.000 0.106 0.000 1.020 170 A HN 0.443 nan 8.150 nan 0.000 0.494 171 V N 2.300 122.350 119.914 0.227 0.000 2.960 171 V HA 0.642 4.766 4.120 0.008 0.000 0.315 171 V C -1.048 175.157 176.094 0.185 0.000 1.087 171 V CA -0.801 61.606 62.300 0.178 0.000 0.982 171 V CB 1.872 33.761 31.823 0.111 0.000 1.039 171 V HN 0.942 nan 8.190 nan 0.000 0.437 172 L N 4.791 126.063 121.223 0.081 0.000 2.305 172 L HA 0.546 4.891 4.340 0.008 0.000 0.284 172 L C 0.042 176.864 176.870 -0.080 0.000 1.013 172 L CA 0.359 55.127 54.840 -0.119 0.000 0.819 172 L CB 1.528 43.474 42.059 -0.188 0.000 1.227 172 L HN 0.766 nan 8.230 nan 0.000 0.417 173 Q N 2.366 122.106 119.800 -0.100 0.000 2.318 173 Q HA 0.255 4.599 4.340 0.008 0.000 0.222 173 Q C 1.210 177.172 176.000 -0.064 0.000 1.003 173 Q CA -0.118 55.653 55.803 -0.053 0.000 0.936 173 Q CB 0.966 29.684 28.738 -0.033 0.000 1.204 173 Q HN 0.804 nan 8.270 nan 0.000 0.524 174 S N 0.613 116.288 115.700 -0.041 0.000 2.392 174 S HA -0.210 4.264 4.470 0.008 0.000 0.232 174 S C 1.775 176.341 174.600 -0.055 0.000 1.041 174 S CA 1.838 60.012 58.200 -0.043 0.000 1.026 174 S CB -0.333 62.850 63.200 -0.029 0.000 0.845 174 S HN 0.764 nan 8.310 nan 0.000 0.465 175 S N 0.484 116.150 115.700 -0.056 0.000 2.603 175 S HA 0.252 4.726 4.470 0.008 0.000 0.229 175 S C 1.512 176.052 174.600 -0.099 0.000 0.972 175 S CA 0.685 58.847 58.200 -0.064 0.000 0.935 175 S CB -0.511 62.662 63.200 -0.045 0.000 0.769 175 S HN 0.883 nan 8.310 nan 0.000 0.536 176 G N 0.534 109.262 108.800 -0.121 0.000 2.143 176 G HA2 -0.230 3.735 3.960 0.008 0.000 0.248 176 G HA3 -0.230 3.735 3.960 0.008 0.000 0.248 176 G C -0.198 174.592 174.900 -0.183 0.000 0.991 176 G CA 0.360 45.365 45.100 -0.158 0.000 0.689 176 G HN 0.556 nan 8.290 nan 0.000 0.522 177 L N -0.295 120.829 121.223 -0.166 0.000 2.329 177 L HA 0.653 4.998 4.340 0.008 0.000 0.279 177 L C 0.447 177.171 176.870 -0.243 0.000 1.014 177 L CA -1.538 53.232 54.840 -0.117 0.000 0.814 177 L CB 1.131 43.175 42.059 -0.025 0.000 1.257 177 L HN 0.100 nan 8.230 nan 0.000 0.424 178 Y N 0.488 120.666 120.300 -0.204 0.000 2.298 178 Y HA 0.494 5.049 4.550 0.008 0.000 0.329 178 Y C 0.545 176.346 175.900 -0.164 0.000 1.293 178 Y CA -0.243 57.670 58.100 -0.311 0.000 1.388 178 Y CB 1.385 39.420 38.460 -0.708 0.000 1.309 178 Y HN 0.511 nan 8.280 nan 0.000 0.544 179 S N 1.524 117.359 115.700 0.225 0.000 2.550 179 S HA 0.769 5.244 4.470 0.008 0.000 0.270 179 S C -1.573 173.215 174.600 0.314 0.000 1.145 179 S CA -0.973 57.423 58.200 0.327 0.000 0.852 179 S CB 1.816 65.138 63.200 0.204 0.000 1.119 179 S HN 0.578 nan 8.310 nan 0.000 0.465 180 L N -1.539 119.863 121.223 0.298 0.000 2.341 180 L HA 1.032 5.377 4.340 0.008 0.000 0.254 180 L C -0.790 176.192 176.870 0.185 0.000 1.040 180 L CA -0.604 54.374 54.840 0.230 0.000 0.837 180 L CB 1.547 43.746 42.059 0.233 0.000 1.425 180 L HN 0.555 nan 8.230 nan 0.000 0.414 181 S N -0.129 115.709 115.700 0.230 0.000 2.526 181 S HA 0.762 5.236 4.470 0.008 0.000 0.293 181 S C -0.967 173.860 174.600 0.377 0.000 1.092 181 S CA -0.625 57.724 58.200 0.248 0.000 0.980 181 S CB 1.660 64.967 63.200 0.179 0.000 1.048 181 S HN 0.805 nan 8.310 nan 0.000 0.483 182 S N 1.698 117.611 115.700 0.354 0.000 2.519 182 S HA 0.757 5.231 4.470 0.008 0.000 0.309 182 S C -1.122 173.789 174.600 0.518 0.000 1.100 182 S CA -0.484 57.979 58.200 0.438 0.000 1.059 182 S CB 0.960 64.433 63.200 0.456 0.000 1.008 182 S HN 0.531 nan 8.310 nan 0.000 0.478 183 V N 5.321 125.480 119.914 0.408 0.000 2.789 183 V HA 0.822 4.947 4.120 0.008 0.000 0.311 183 V C -0.807 175.281 176.094 -0.010 0.000 1.073 183 V CA -0.440 62.002 62.300 0.238 0.000 0.921 183 V CB 2.087 34.116 31.823 0.343 0.000 1.009 183 V HN 0.724 nan 8.190 nan 0.000 0.426 184 V N 4.780 124.505 119.914 -0.316 0.000 2.876 184 V HA 0.684 4.808 4.120 0.008 0.000 0.312 184 V C -0.243 175.660 176.094 -0.318 0.000 1.085 184 V CA -0.043 61.973 62.300 -0.473 0.000 0.945 184 V CB 2.730 33.911 31.823 -1.071 0.000 1.017 184 V HN 0.941 nan 8.190 nan 0.000 0.428 185 T N 5.672 120.094 114.554 -0.220 0.000 2.758 185 T HA 0.636 4.991 4.350 0.008 0.000 0.285 185 T C -0.484 174.105 174.700 -0.185 0.000 0.981 185 T CA -0.120 61.894 62.100 -0.144 0.000 0.965 185 T CB 0.921 69.767 68.868 -0.036 0.000 0.927 185 T HN 1.052 nan 8.240 nan 0.000 0.448 186 V N 2.460 122.255 119.914 -0.198 0.000 3.074 186 V HA 0.841 4.965 4.120 0.008 0.000 0.314 186 V C -2.789 173.263 176.094 -0.070 0.000 1.117 186 V CA -3.172 59.041 62.300 -0.145 0.000 1.014 186 V CB 1.958 33.649 31.823 -0.220 0.000 1.057 186 V HN 0.522 nan 8.190 nan 0.000 0.438 187 P HA 0.150 nan 4.420 nan 0.000 0.276 187 P C 1.030 178.334 177.300 0.007 0.000 1.243 187 P CA 0.549 63.647 63.100 -0.004 0.000 0.768 187 P CB 1.487 33.193 31.700 0.010 0.000 0.856 188 S N 3.115 118.815 115.700 -0.000 0.000 2.399 188 S HA -0.287 4.188 4.470 0.008 0.000 0.235 188 S C 1.865 176.481 174.600 0.026 0.000 1.063 188 S CA 2.196 60.401 58.200 0.008 0.000 1.070 188 S CB -1.893 61.309 63.200 0.003 0.000 0.904 188 S HN 0.604 nan 8.310 nan 0.000 0.456 189 S N 2.899 118.615 115.700 0.026 0.000 2.383 189 S HA -0.170 4.305 4.470 0.008 0.000 0.229 189 S C 2.150 176.780 174.600 0.050 0.000 1.030 189 S CA 1.392 59.611 58.200 0.032 0.000 1.002 189 S CB -1.268 61.946 63.200 0.023 0.000 0.829 189 S HN 0.923 nan 8.310 nan 0.000 0.467 190 S N 2.262 118.005 115.700 0.072 0.000 2.419 190 S HA -0.000 4.474 4.470 0.008 0.000 0.233 190 S C 1.711 176.398 174.600 0.146 0.000 1.016 190 S CA 0.692 58.956 58.200 0.106 0.000 0.974 190 S CB -0.734 62.566 63.200 0.166 0.000 0.786 190 S HN 0.258 nan 8.310 nan 0.000 0.492 191 L N 2.356 123.672 121.223 0.155 0.000 2.137 191 L HA -0.020 4.325 4.340 0.008 0.000 0.213 191 L C 2.614 179.546 176.870 0.105 0.000 1.085 191 L CA 1.640 56.578 54.840 0.164 0.000 0.760 191 L CB -1.745 40.375 42.059 0.100 0.000 0.893 191 L HN 0.559 nan 8.230 nan 0.000 0.434 192 G N -2.807 106.033 108.800 0.065 0.000 2.551 192 G HA2 -0.100 3.864 3.960 0.008 0.000 0.216 192 G HA3 -0.100 3.864 3.960 0.008 0.000 0.216 192 G C 1.336 176.251 174.900 0.026 0.000 1.137 192 G CA 1.008 46.133 45.100 0.042 0.000 0.798 192 G HN 0.462 nan 8.290 nan 0.000 0.536 193 T N -0.955 113.611 114.554 0.019 0.000 2.978 193 T HA 0.263 4.617 4.350 0.008 0.000 0.248 193 T C 1.008 175.680 174.700 -0.047 0.000 1.018 193 T CA -0.052 62.044 62.100 -0.007 0.000 1.026 193 T CB 0.525 69.391 68.868 -0.003 0.000 1.032 193 T HN 0.184 nan 8.240 nan 0.000 0.485 194 Q N 0.782 120.531 119.800 -0.084 0.000 2.240 194 Q HA 0.584 4.929 4.340 0.008 0.000 0.260 194 Q C -0.993 174.839 176.000 -0.280 0.000 1.018 194 Q CA -0.388 55.268 55.803 -0.246 0.000 0.898 194 Q CB 1.903 30.362 28.738 -0.466 0.000 1.301 194 Q HN 0.035 nan 8.270 nan 0.000 0.469 195 T N 0.873 115.212 114.554 -0.358 0.000 2.824 195 T HA 0.503 4.858 4.350 0.008 0.000 0.282 195 T C -1.689 172.825 174.700 -0.309 0.000 0.993 195 T CA -0.350 61.635 62.100 -0.191 0.000 0.967 195 T CB 0.304 69.126 68.868 -0.076 0.000 0.960 195 T HN 0.263 nan 8.240 nan 0.000 0.441 196 Y N 3.854 124.229 120.300 0.125 0.000 2.328 196 Y HA 0.628 5.182 4.550 0.007 0.000 0.337 196 Y C 0.072 176.125 175.900 0.255 0.000 0.966 196 Y CA -0.909 57.323 58.100 0.220 0.000 1.136 196 Y CB 0.961 39.549 38.460 0.213 0.000 1.170 196 Y HN 0.466 nan 8.280 nan 0.000 0.470 197 I N 4.061 124.841 120.570 0.351 0.000 2.465 197 I HA 0.456 4.631 4.170 0.008 0.000 0.291 197 I C -0.535 175.547 176.117 -0.058 0.000 1.014 197 I CA -0.706 60.675 61.300 0.136 0.000 1.093 197 I CB 1.234 39.264 38.000 0.051 0.000 1.267 197 I HN 0.645 nan 8.210 nan 0.000 0.431 198 c N 3.413 121.772 118.600 -0.402 0.000 2.397 198 c HA 0.669 5.243 4.570 0.008 0.000 0.343 198 c C -0.585 173.239 174.090 -0.443 0.000 1.188 198 c CA -0.743 55.057 56.329 -0.883 0.000 1.992 198 c CB 1.033 42.705 42.510 -1.397 0.000 2.358 198 c HN 0.709 nan 8.230 nan 0.000 0.518 199 N N 1.559 120.019 118.700 -0.401 0.000 2.442 199 N HA 0.537 5.282 4.740 0.008 0.000 0.274 199 N C -1.333 174.044 175.510 -0.221 0.000 1.002 199 N CA -0.223 52.689 53.050 -0.230 0.000 0.910 199 N CB 2.024 40.417 38.487 -0.157 0.000 1.244 199 N HN 0.649 nan 8.380 nan 0.000 0.492 200 V N 2.302 122.105 119.914 -0.184 0.000 2.448 200 V HA 0.426 4.550 4.120 0.008 0.000 0.295 200 V C -0.003 176.019 176.094 -0.120 0.000 1.025 200 V CA -0.859 61.337 62.300 -0.173 0.000 0.859 200 V CB 1.825 33.529 31.823 -0.200 0.000 0.988 200 V HN 0.659 nan 8.190 nan 0.000 0.431 201 N N 2.568 121.209 118.700 -0.097 0.000 2.399 201 N HA 0.349 5.093 4.740 0.008 0.000 0.284 201 N C -1.241 174.266 175.510 -0.005 0.000 1.025 201 N CA -0.560 52.460 53.050 -0.050 0.000 0.885 201 N CB 1.121 39.580 38.487 -0.047 0.000 1.339 201 N HN 0.922 nan 8.380 nan 0.000 0.487 202 H N 4.230 123.238 119.070 -0.103 0.000 2.638 202 H HA 0.200 4.762 4.556 0.011 0.000 0.317 202 H C 0.126 175.432 175.328 -0.037 0.000 1.006 202 H CA -0.423 55.575 56.048 -0.083 0.000 1.222 202 H CB 1.226 30.935 29.762 -0.088 0.000 1.419 202 H HN 0.603 nan 8.280 nan 0.000 0.489 203 K N 3.749 124.034 120.400 -0.192 0.000 2.031 203 K HA 0.022 4.347 4.320 0.008 0.000 0.205 203 K C -1.432 175.015 176.600 -0.254 0.000 1.049 203 K CA 0.302 56.486 56.287 -0.172 0.000 0.939 203 K CB -0.685 31.747 32.500 -0.113 0.000 0.717 203 K HN 0.552 nan 8.250 nan 0.000 0.438 204 P HA 0.070 nan 4.420 nan 0.000 0.238 204 P C -0.791 176.387 177.300 -0.202 0.000 1.729 204 P CA 0.844 63.785 63.100 -0.265 0.000 1.055 204 P CB 0.316 31.879 31.700 -0.227 0.000 1.980 205 S N -0.142 115.502 115.700 -0.092 0.000 2.026 205 S HA -0.082 4.392 4.470 0.008 0.000 0.121 205 S C 0.387 174.998 174.600 0.019 0.000 0.593 205 S CA 0.026 58.246 58.200 0.035 0.000 1.663 205 S CB -1.204 62.106 63.200 0.183 0.000 0.929 205 S HN 0.490 nan 8.310 nan 0.000 0.407 206 N N 1.867 120.555 118.700 -0.021 0.000 2.726 206 N HA -0.148 4.597 4.740 0.008 0.000 0.253 206 N C -1.188 174.329 175.510 0.011 0.000 1.059 206 N CA 1.352 54.395 53.050 -0.012 0.000 0.701 206 N CB -1.247 37.235 38.487 -0.009 0.000 0.899 206 N HN 0.458 nan 8.380 nan 0.000 0.548 207 T N 1.767 116.338 114.554 0.029 0.000 2.786 207 T HA 0.545 4.899 4.350 0.008 0.000 0.283 207 T C -0.316 174.385 174.700 0.002 0.000 0.992 207 T CA -0.676 61.442 62.100 0.030 0.000 0.954 207 T CB 1.551 70.461 68.868 0.069 0.000 0.934 207 T HN 0.263 nan 8.240 nan 0.000 0.440 208 K N 2.191 122.578 120.400 -0.020 0.000 2.601 208 K HA 0.657 4.982 4.320 0.008 0.000 0.249 208 K C -1.001 175.571 176.600 -0.047 0.000 0.966 208 K CA -0.890 55.374 56.287 -0.038 0.000 0.827 208 K CB 2.274 34.755 32.500 -0.032 0.000 1.178 208 K HN 0.544 nan 8.250 nan 0.000 0.437 209 V N -1.479 118.393 119.914 -0.070 0.000 2.925 209 V HA 0.625 4.750 4.120 0.008 0.000 0.311 209 V C -1.332 174.708 176.094 -0.091 0.000 1.104 209 V CA -0.851 61.405 62.300 -0.074 0.000 0.954 209 V CB 2.372 34.141 31.823 -0.089 0.000 1.022 209 V HN 0.582 nan 8.190 nan 0.000 0.427 210 D N 1.834 122.188 120.400 -0.076 0.000 2.481 210 D HA 0.631 5.276 4.640 0.008 0.000 0.244 210 D C -1.059 175.200 176.300 -0.068 0.000 1.057 210 D CA -0.423 53.528 54.000 -0.082 0.000 0.848 210 D CB 2.735 43.502 40.800 -0.055 0.000 1.388 210 D HN 0.691 nan 8.370 nan 0.000 0.475 211 K N 1.373 121.729 120.400 -0.074 0.000 2.507 211 K HA 0.283 4.608 4.320 0.008 0.000 0.252 211 K C -0.644 175.967 176.600 0.018 0.000 0.943 211 K CA -0.724 55.547 56.287 -0.026 0.000 0.808 211 K CB 1.066 33.544 32.500 -0.037 0.000 1.142 211 K HN 0.072 nan 8.250 nan 0.000 0.426 212 R N 2.034 122.564 120.500 0.049 0.000 2.590 212 R HA 0.206 4.551 4.340 0.008 0.000 0.274 212 R C -0.517 175.861 176.300 0.131 0.000 1.061 212 R CA -0.430 55.724 56.100 0.091 0.000 1.081 212 R CB 0.593 30.941 30.300 0.079 0.000 0.984 212 R HN 0.295 nan 8.270 nan 0.000 0.448 213 V N 3.678 123.715 119.914 0.205 0.000 2.284 213 V HA 0.196 4.320 4.120 0.008 0.000 0.274 213 V C 0.138 176.351 176.094 0.199 0.000 1.023 213 V CA -0.487 61.938 62.300 0.208 0.000 0.808 213 V CB 0.908 32.904 31.823 0.288 0.000 1.035 213 V HN 0.625 nan 8.190 nan 0.000 0.445 214 E N 6.069 126.353 120.200 0.140 0.000 2.204 214 E HA 0.469 4.824 4.350 0.008 0.000 0.276 214 E C -2.044 174.613 176.600 0.095 0.000 0.974 214 E CA -1.568 54.905 56.400 0.121 0.000 0.815 214 E CB 1.571 31.325 29.700 0.089 0.000 1.119 214 E HN 0.477 nan 8.360 nan 0.000 0.393 215 P HA 0.000 nan 4.420 nan 0.000 0.216 215 P CA 0.000 63.136 63.100 0.060 0.000 0.800 215 P CB 0.000 31.733 31.700 0.055 0.000 0.726