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 3gbm_1_L DATA FIRST_RESID 3 DATA SEQUENCE VLTQPPSXVS AAPGQKVTIS cSGSNIGNDY VSWYQQLPGT APKLLIYDNN DATA SEQUENCE KRPSGIPDRF SGSKSGTSAT LGITGLQTGD EANYYcATWD RXYVVFGGGT DATA SEQUENCE KLTXXQPKAA PSVTLFPPSS EELQANKATL VcLISDFYPG AVTVAWKADS DATA SEQUENCE SPVKAGVETT TPSKQSNNXK YAASSYLSLT PEQWKSHRSY ScQVTHEGXX DATA SEQUENCE STVEKTVAPT E 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.115 176.094 0.035 0.000 1.182 3 V CA 0.000 62.334 62.300 0.057 0.000 1.235 3 V CB 0.000 31.852 31.823 0.048 0.000 1.184 4 L N 3.441 124.689 121.223 0.042 0.000 2.325 4 L HA 0.818 5.160 4.340 0.002 0.000 0.281 4 L C 0.147 177.048 176.870 0.051 0.000 1.004 4 L CA 0.530 55.386 54.840 0.027 0.000 0.823 4 L CB 1.951 44.011 42.059 0.001 0.000 1.236 4 L HN 0.375 nan 8.230 nan 0.000 0.415 5 T N 5.075 119.657 114.554 0.046 0.000 2.817 5 T HA 0.457 4.808 4.350 0.002 0.000 0.293 5 T C -0.558 174.192 174.700 0.082 0.000 0.964 5 T CA -0.027 62.110 62.100 0.061 0.000 1.085 5 T CB 0.521 69.419 68.868 0.050 0.000 0.921 5 T HN 0.681 nan 8.240 nan 0.000 0.502 6 Q N 2.804 122.662 119.800 0.098 0.000 2.320 6 Q HA 0.355 4.696 4.340 0.002 0.000 0.272 6 Q C -2.739 173.325 176.000 0.107 0.000 1.023 6 Q CA -2.030 53.850 55.803 0.127 0.000 0.855 6 Q CB 2.352 31.185 28.738 0.158 0.000 1.367 6 Q HN 0.345 nan 8.270 nan 0.000 0.406 7 P HA 0.174 nan 4.420 nan 0.000 0.276 7 P C -2.374 174.971 177.300 0.076 0.000 1.243 7 P CA -1.139 62.008 63.100 0.078 0.000 0.768 7 P CB 1.000 32.740 31.700 0.067 0.000 0.856 8 P HA -0.171 nan 4.420 nan 0.000 0.216 8 P C 0.659 177.992 177.300 0.055 0.000 1.154 8 P CA 1.780 64.916 63.100 0.059 0.000 0.865 8 P CB 0.123 31.853 31.700 0.051 0.000 0.789 12 S N 1.156 116.863 115.700 0.012 0.000 2.548 12 S HA 1.073 5.544 4.470 0.002 0.000 0.286 12 S C -0.399 174.201 174.600 0.000 0.000 1.098 12 S CA -0.060 58.148 58.200 0.014 0.000 0.930 12 S CB 2.206 65.417 63.200 0.018 0.000 1.070 12 S HN 2.280 nan 8.310 nan 0.000 0.480 13 A N 0.027 122.847 122.820 0.001 0.000 2.522 13 A HA 0.912 5.233 4.320 0.002 0.000 0.291 13 A C -0.757 176.823 177.584 -0.006 0.000 1.039 13 A CA 0.034 52.065 52.037 -0.009 0.000 0.643 13 A CB -0.052 18.932 19.000 -0.026 0.000 1.310 13 A HN 2.341 nan 8.150 nan 0.000 0.436 14 A N 0.715 123.529 122.820 -0.011 0.000 2.312 14 A HA 0.820 5.141 4.320 0.002 0.000 0.328 14 A C -2.626 174.949 177.584 -0.016 0.000 1.158 14 A CA -1.810 50.222 52.037 -0.008 0.000 0.821 14 A CB -0.092 18.903 19.000 -0.008 0.000 1.170 14 A HN 0.483 nan 8.150 nan 0.000 0.490 15 P HA 0.158 nan 4.420 nan 0.000 0.250 15 P C 0.929 178.214 177.300 -0.025 0.000 1.161 15 P CA 2.048 65.139 63.100 -0.016 0.000 0.863 15 P CB 0.009 31.704 31.700 -0.008 0.000 0.827 16 G N 2.189 110.966 108.800 -0.038 0.000 2.551 16 G HA2 -0.138 3.823 3.960 0.002 0.000 0.186 16 G HA3 -0.138 3.823 3.960 0.002 0.000 0.186 16 G C 0.164 175.032 174.900 -0.053 0.000 1.002 16 G CA -0.490 44.583 45.100 -0.044 0.000 0.723 16 G HN 0.484 nan 8.290 nan 0.000 0.481 17 Q N 0.336 120.104 119.800 -0.053 0.000 2.308 17 Q HA 0.638 4.980 4.340 0.002 0.000 0.207 17 Q C 0.219 176.171 176.000 -0.081 0.000 1.035 17 Q CA 0.332 56.100 55.803 -0.058 0.000 1.008 17 Q CB 0.458 29.168 28.738 -0.046 0.000 1.168 17 Q HN 0.437 nan 8.270 nan 0.000 0.565 18 K N 0.421 120.772 120.400 -0.082 0.000 2.449 18 K HA 0.474 4.795 4.320 0.002 0.000 0.257 18 K C -0.414 176.124 176.600 -0.103 0.000 0.989 18 K CA -0.558 55.665 56.287 -0.106 0.000 0.916 18 K CB 0.207 32.646 32.500 -0.101 0.000 1.136 18 K HN 0.505 nan 8.250 nan 0.000 0.439 19 V N -0.594 119.246 119.914 -0.122 0.000 2.953 19 V HA 0.857 4.978 4.120 0.002 0.000 0.304 19 V C 0.294 176.299 176.094 -0.147 0.000 1.073 19 V CA 0.184 62.414 62.300 -0.118 0.000 1.064 19 V CB 1.406 33.155 31.823 -0.123 0.000 1.047 19 V HN 1.081 nan 8.190 nan 0.000 0.478 20 T N 1.528 116.005 114.554 -0.128 0.000 2.937 20 T HA 0.642 4.993 4.350 0.002 0.000 0.297 20 T C -0.779 173.844 174.700 -0.128 0.000 0.991 20 T CA -0.497 61.513 62.100 -0.150 0.000 0.990 20 T CB 0.788 69.589 68.868 -0.111 0.000 0.991 20 T HN 0.724 nan 8.240 nan 0.000 0.440 21 I N 4.202 124.652 120.570 -0.199 0.000 2.312 21 I HA 0.378 4.549 4.170 0.002 0.000 0.290 21 I C 0.934 177.049 176.117 -0.003 0.000 1.008 21 I CA -0.787 60.457 61.300 -0.095 0.000 1.226 21 I CB 1.407 39.348 38.000 -0.099 0.000 1.371 21 I HN 0.849 nan 8.210 nan 0.000 0.468 22 S N 5.194 120.973 115.700 0.132 0.000 2.693 22 S HA 0.666 5.137 4.470 0.002 0.000 0.276 22 S C -0.437 174.380 174.600 0.361 0.000 1.192 22 S CA -0.695 57.642 58.200 0.228 0.000 0.994 22 S CB 2.215 65.490 63.200 0.125 0.000 1.012 22 S HN 0.788 nan 8.310 nan 0.000 0.550 23 c N 0.967 119.753 118.600 0.309 0.000 3.006 23 c HA 0.798 5.369 4.570 0.002 0.000 0.359 23 c C -0.872 173.277 174.090 0.097 0.000 1.103 23 c CA -0.091 56.349 56.329 0.185 0.000 1.286 23 c CB 0.766 43.314 42.510 0.063 0.000 1.694 23 c HN 1.104 nan 8.230 nan 0.000 0.511 24 S N 2.972 118.704 115.700 0.053 0.000 2.546 24 S HA 0.934 5.406 4.470 0.002 0.000 0.272 24 S C -0.472 174.136 174.600 0.013 0.000 1.140 24 S CA 0.523 58.744 58.200 0.035 0.000 0.920 24 S CB 1.472 64.699 63.200 0.045 0.000 1.083 24 S HN 2.077 nan 8.310 nan 0.000 0.476 25 G N 1.257 110.056 108.800 -0.000 0.000 2.548 25 G HA2 0.462 4.423 3.960 0.002 0.000 0.301 25 G HA3 0.462 4.423 3.960 0.002 0.000 0.301 25 G C 0.619 175.510 174.900 -0.015 0.000 1.349 25 G CA 0.142 45.235 45.100 -0.011 0.000 0.792 25 G HN 1.158 nan 8.290 nan 0.000 0.481 26 S N -0.235 115.453 115.700 -0.019 0.000 2.345 26 S HA -0.061 4.411 4.470 0.002 0.000 0.219 26 S C 1.828 176.413 174.600 -0.025 0.000 1.031 26 S CA 2.199 60.388 58.200 -0.018 0.000 0.984 26 S CB -0.716 62.475 63.200 -0.016 0.000 0.874 26 S HN 1.946 nan 8.310 nan 0.000 0.451 27 N N 1.840 120.498 118.700 -0.070 0.000 3.721 27 N HA -0.336 4.405 4.740 0.002 0.000 0.208 27 N C 1.054 176.536 175.510 -0.046 0.000 0.203 27 N CA 2.032 55.033 53.050 -0.081 0.000 2.712 27 N CB -1.982 36.432 38.487 -0.121 0.000 1.282 27 N HN 0.468 nan 8.380 nan 0.000 0.366 28 I N 0.951 121.492 120.570 -0.049 0.000 2.439 28 I HA -0.042 4.129 4.170 0.002 0.000 0.251 28 I C 2.815 178.902 176.117 -0.051 0.000 1.139 28 I CA 1.411 62.684 61.300 -0.045 0.000 1.438 28 I CB -0.979 36.999 38.000 -0.037 0.000 1.085 28 I HN 0.619 nan 8.210 nan 0.000 0.427 29 G N 0.965 109.740 108.800 -0.042 0.000 2.459 29 G HA2 -0.384 3.577 3.960 0.002 0.000 0.217 29 G HA3 -0.384 3.577 3.960 0.002 0.000 0.217 29 G C 1.591 176.457 174.900 -0.056 0.000 1.183 29 G CA 1.438 46.512 45.100 -0.043 0.000 0.776 29 G HN 0.489 nan 8.290 nan 0.000 0.552 30 N N 0.879 119.557 118.700 -0.038 0.000 2.197 30 N HA 0.143 4.884 4.740 0.002 0.000 0.184 30 N C 1.034 176.518 175.510 -0.043 0.000 1.030 30 N CA 1.346 54.380 53.050 -0.027 0.000 0.851 30 N CB -0.397 38.099 38.487 0.016 0.000 1.003 30 N HN 0.431 nan 8.380 nan 0.000 0.430 31 D N -1.659 118.749 120.400 0.012 0.000 2.387 31 D HA 0.429 5.070 4.640 0.002 0.000 0.251 31 D C -0.566 175.755 176.300 0.034 0.000 1.141 31 D CA -0.318 53.752 54.000 0.117 0.000 0.987 31 D CB 0.394 41.327 40.800 0.222 0.000 1.116 31 D HN 0.550 nan 8.370 nan 0.000 0.491 32 Y N -0.690 119.632 120.300 0.038 0.000 2.334 32 Y HA 0.461 5.012 4.550 0.002 0.000 0.325 32 Y C 0.344 176.239 175.900 -0.008 0.000 1.308 32 Y CA -0.707 57.403 58.100 0.016 0.000 1.389 32 Y CB 0.819 39.290 38.460 0.019 0.000 1.328 32 Y HN -0.040 nan 8.280 nan 0.000 0.532 33 V N 1.178 121.168 119.914 0.127 0.000 2.680 33 V HA 0.463 4.584 4.120 0.002 0.000 0.309 33 V C -0.707 175.387 176.094 0.000 0.000 1.052 33 V CA -0.629 61.661 62.300 -0.016 0.000 0.908 33 V CB 2.008 33.774 31.823 -0.096 0.000 1.001 33 V HN 0.800 nan 8.190 nan 0.000 0.431 34 S N 2.402 118.034 115.700 -0.114 0.000 2.599 34 S HA 0.732 5.203 4.470 0.002 0.000 0.294 34 S C -1.628 172.809 174.600 -0.273 0.000 1.094 34 S CA -0.589 57.552 58.200 -0.099 0.000 0.931 34 S CB 1.693 64.830 63.200 -0.105 0.000 1.093 34 S HN 0.610 nan 8.310 nan 0.000 0.488 35 W N 0.773 121.959 121.300 -0.192 0.000 2.844 35 W HA 0.683 5.345 4.660 0.002 0.000 0.340 35 W C -1.297 175.080 176.519 -0.237 0.000 1.093 35 W CA -0.489 56.819 57.345 -0.061 0.000 1.212 35 W CB 0.913 30.402 29.460 0.048 0.000 1.422 35 W HN 0.540 nan 8.180 nan 0.000 0.515 36 Y N 0.839 121.439 120.300 0.499 0.000 2.512 36 Y HA 0.386 4.937 4.550 0.002 0.000 0.348 36 Y C -0.263 175.846 175.900 0.349 0.000 0.990 36 Y CA -1.392 56.930 58.100 0.369 0.000 1.033 36 Y CB 2.421 41.103 38.460 0.370 0.000 1.259 36 Y HN 0.346 nan 8.280 nan 0.000 0.461 37 Q N 2.524 122.520 119.800 0.328 0.000 2.333 37 Q HA 0.449 4.791 4.340 0.002 0.000 0.267 37 Q C -1.610 174.394 176.000 0.006 0.000 1.012 37 Q CA -0.812 54.999 55.803 0.014 0.000 0.824 37 Q CB 1.867 30.599 28.738 -0.009 0.000 1.290 37 Q HN 0.766 nan 8.270 nan 0.000 0.449 38 Q N 4.563 124.300 119.800 -0.105 0.000 2.320 38 Q HA 0.395 4.736 4.340 0.002 0.000 0.268 38 Q C -1.589 174.369 176.000 -0.070 0.000 1.023 38 Q CA -0.503 55.293 55.803 -0.011 0.000 0.744 38 Q CB 1.240 30.062 28.738 0.139 0.000 1.246 38 Q HN 0.722 nan 8.270 nan 0.000 0.462 39 L N 5.566 126.764 121.223 -0.041 0.000 2.334 39 L HA 0.523 4.864 4.340 0.002 0.000 0.277 39 L C -1.985 174.880 176.870 -0.008 0.000 1.075 39 L CA -2.077 52.746 54.840 -0.028 0.000 0.804 39 L CB 0.823 42.877 42.059 -0.010 0.000 1.174 39 L HN 0.488 nan 8.230 nan 0.000 0.438 40 P HA 0.002 nan 4.420 nan 0.000 0.262 40 P C 0.780 178.080 177.300 0.000 0.000 1.182 40 P CA 0.709 63.810 63.100 0.002 0.000 0.761 40 P CB 0.831 32.534 31.700 0.005 0.000 0.795 41 G N 1.650 110.448 108.800 -0.002 0.000 2.175 41 G HA2 -0.184 3.777 3.960 0.002 0.000 0.244 41 G HA3 -0.184 3.777 3.960 0.002 0.000 0.244 41 G C 0.180 175.076 174.900 -0.007 0.000 0.982 41 G CA 0.354 45.451 45.100 -0.005 0.000 0.641 41 G HN 0.947 nan 8.290 nan 0.000 0.527 42 T N -1.967 112.583 114.554 -0.007 0.000 2.907 42 T HA 0.877 5.228 4.350 0.002 0.000 0.292 42 T C 0.280 174.973 174.700 -0.012 0.000 1.043 42 T CA 0.571 62.667 62.100 -0.006 0.000 1.003 42 T CB 2.093 70.962 68.868 0.001 0.000 1.084 42 T HN 1.809 nan 8.240 nan 0.000 0.483 43 A N 3.109 125.920 122.820 -0.016 0.000 2.425 43 A HA 0.599 4.920 4.320 0.002 0.000 0.242 43 A C -2.166 175.413 177.584 -0.010 0.000 1.077 43 A CA -1.118 50.902 52.037 -0.029 0.000 0.781 43 A CB -1.055 17.928 19.000 -0.028 0.000 1.020 43 A HN 0.762 nan 8.150 nan 0.000 0.494 44 P HA 0.134 nan 4.420 nan 0.000 0.267 44 P C -0.541 176.829 177.300 0.116 0.000 1.201 44 P CA 0.269 63.389 63.100 0.034 0.000 0.775 44 P CB 0.349 31.985 31.700 -0.108 0.000 0.854 45 K N 2.007 122.543 120.400 0.225 0.000 2.471 45 K HA 0.382 4.704 4.320 0.002 0.000 0.252 45 K C -1.212 175.559 176.600 0.285 0.000 0.938 45 K CA -0.988 55.420 56.287 0.201 0.000 0.796 45 K CB 0.952 33.505 32.500 0.089 0.000 1.161 45 K HN 0.216 nan 8.250 nan 0.000 0.425 46 L N 5.316 126.682 121.223 0.237 0.000 2.418 46 L HA 0.198 4.539 4.340 0.002 0.000 0.274 46 L C 0.586 177.443 176.870 -0.021 0.000 1.135 46 L CA 0.711 55.582 54.840 0.051 0.000 0.870 46 L CB 0.717 42.801 42.059 0.043 0.000 1.154 46 L HN 0.801 nan 8.230 nan 0.000 0.462 47 L N 5.840 127.025 121.223 -0.064 0.000 2.262 47 L HA 0.465 4.807 4.340 0.002 0.000 0.197 47 L C 0.666 177.533 176.870 -0.005 0.000 1.073 47 L CA 1.301 56.084 54.840 -0.095 0.000 0.800 47 L CB -0.955 41.029 42.059 -0.126 0.000 0.987 47 L HN 0.791 nan 8.230 nan 0.000 0.470 48 I N -2.975 117.637 120.570 0.070 0.000 2.894 48 I HA 0.746 4.917 4.170 0.002 0.000 0.302 48 I C -0.765 175.467 176.117 0.192 0.000 1.188 48 I CA -1.648 59.735 61.300 0.138 0.000 1.014 48 I CB 1.810 39.884 38.000 0.123 0.000 1.242 48 I HN 0.496 nan 8.210 nan 0.000 0.430 49 Y N 0.844 121.157 120.300 0.021 0.000 2.638 49 Y HA 0.667 5.218 4.550 0.002 0.000 0.339 49 Y C -0.381 175.555 175.900 0.060 0.000 1.084 49 Y CA -1.328 56.776 58.100 0.008 0.000 1.068 49 Y CB 0.734 39.170 38.460 -0.040 0.000 1.294 49 Y HN 0.721 nan 8.280 nan 0.000 0.480 50 D N 1.832 122.307 120.400 0.124 0.000 2.751 50 D HA -0.252 4.389 4.640 0.002 0.000 0.233 50 D C 0.084 176.512 176.300 0.213 0.000 1.149 50 D CA 1.581 55.667 54.000 0.144 0.000 0.682 50 D CB -0.969 39.785 40.800 -0.078 0.000 1.068 50 D HN 0.799 nan 8.370 nan 0.000 0.429 51 N N -1.500 117.307 118.700 0.178 0.000 1.675 51 N HA -0.282 4.459 4.740 0.002 0.000 0.210 51 N C 0.738 176.311 175.510 0.105 0.000 1.267 51 N CA 2.338 55.472 53.050 0.141 0.000 4.051 51 N CB -1.354 37.187 38.487 0.089 0.000 0.680 51 N HN 0.583 nan 8.380 nan 0.000 0.289 52 N N -1.347 117.360 118.700 0.011 0.000 1.986 52 N HA 0.166 4.907 4.740 0.002 0.000 0.227 52 N C -0.724 174.720 175.510 -0.110 0.000 1.387 52 N CA -0.087 52.949 53.050 -0.024 0.000 0.810 52 N CB 0.728 39.208 38.487 -0.013 0.000 1.140 52 N HN 0.045 nan 8.380 nan 0.000 0.504 53 K N 0.623 120.855 120.400 -0.281 0.000 2.107 53 K HA 0.459 4.780 4.320 0.002 0.000 0.251 53 K C -0.294 176.122 176.600 -0.308 0.000 1.012 53 K CA -0.638 55.390 56.287 -0.433 0.000 0.920 53 K CB 1.249 33.180 32.500 -0.947 0.000 1.033 53 K HN 0.433 nan 8.250 nan 0.000 0.478 54 R N 1.333 121.768 120.500 -0.110 0.000 2.510 54 R HA 0.322 4.663 4.340 0.002 0.000 0.294 54 R C -2.747 173.664 176.300 0.186 0.000 1.056 54 R CA -1.552 54.593 56.100 0.075 0.000 0.918 54 R CB 1.580 31.912 30.300 0.054 0.000 1.187 54 R HN 0.502 nan 8.270 nan 0.000 0.437 55 P HA 0.129 nan 4.420 nan 0.000 0.274 55 P C -0.575 176.786 177.300 0.102 0.000 1.237 55 P CA -0.321 62.895 63.100 0.193 0.000 0.793 55 P CB 1.127 32.891 31.700 0.107 0.000 0.977 56 S N -0.245 115.501 115.700 0.075 0.000 2.558 56 S HA 0.352 4.823 4.470 0.002 0.000 0.288 56 S C 1.448 176.075 174.600 0.044 0.000 1.318 56 S CA 1.301 59.533 58.200 0.054 0.000 1.056 56 S CB -0.419 62.805 63.200 0.040 0.000 0.853 56 S HN 0.918 nan 8.310 nan 0.000 0.505 57 G N 2.363 111.191 108.800 0.046 0.000 2.254 57 G HA2 -0.187 3.774 3.960 0.002 0.000 0.225 57 G HA3 -0.187 3.774 3.960 0.002 0.000 0.225 57 G C -0.009 174.925 174.900 0.057 0.000 1.003 57 G CA -0.339 44.788 45.100 0.044 0.000 0.622 57 G HN 0.572 nan 8.290 nan 0.000 0.507 58 I N 3.192 123.798 120.570 0.061 0.000 2.304 58 I HA 0.385 4.556 4.170 0.002 0.000 0.291 58 I C -1.912 174.299 176.117 0.156 0.000 1.018 58 I CA -3.119 58.227 61.300 0.076 0.000 1.260 58 I CB 0.631 38.636 38.000 0.009 0.000 1.390 58 I HN -0.073 nan 8.210 nan 0.000 0.475 59 P HA 0.100 nan 4.420 nan 0.000 0.272 59 P C 0.410 177.839 177.300 0.215 0.000 1.223 59 P CA -0.207 63.014 63.100 0.202 0.000 0.784 59 P CB 0.668 32.482 31.700 0.189 0.000 0.923 60 D N 2.482 122.941 120.400 0.098 0.000 2.338 60 D HA -0.100 4.541 4.640 0.002 0.000 0.239 60 D C 0.932 177.229 176.300 -0.005 0.000 1.095 60 D CA 0.244 54.280 54.000 0.060 0.000 0.888 60 D CB -0.101 40.717 40.800 0.030 0.000 0.899 60 D HN 0.406 nan 8.370 nan 0.000 0.525 61 R N -0.446 120.011 120.500 -0.071 0.000 2.189 61 R HA 0.044 4.385 4.340 0.002 0.000 0.218 61 R C 0.219 176.321 176.300 -0.329 0.000 1.074 61 R CA 0.232 56.188 56.100 -0.240 0.000 0.991 61 R CB -0.563 29.521 30.300 -0.360 0.000 0.883 61 R HN 0.062 nan 8.270 nan 0.000 0.457 62 F N 1.970 121.886 119.950 -0.058 0.000 2.384 62 F HA 0.319 4.847 4.527 0.002 0.000 0.338 62 F C 0.833 176.577 175.800 -0.093 0.000 1.103 62 F CA -0.271 57.675 58.000 -0.090 0.000 1.157 62 F CB 1.498 40.466 39.000 -0.053 0.000 1.167 62 F HN 0.076 nan 8.300 nan 0.000 0.529 63 S N 0.922 116.639 115.700 0.029 0.000 2.661 63 S HA 0.951 5.422 4.470 0.002 0.000 0.268 63 S C -0.803 173.725 174.600 -0.120 0.000 1.162 63 S CA -0.428 57.755 58.200 -0.028 0.000 0.817 63 S CB 1.646 64.823 63.200 -0.039 0.000 1.141 63 S HN 1.185 nan 8.310 nan 0.000 0.477 64 G N -0.302 108.449 108.800 -0.082 0.000 2.559 64 G HA2 0.776 4.737 3.960 0.002 0.000 0.291 64 G HA3 0.776 4.737 3.960 0.002 0.000 0.291 64 G C -0.915 173.992 174.900 0.012 0.000 1.424 64 G CA 0.023 45.069 45.100 -0.090 0.000 0.786 64 G HN 2.002 nan 8.290 nan 0.000 0.485 65 S N -2.500 113.238 115.700 0.063 0.000 2.636 65 S HA 0.834 5.306 4.470 0.002 0.000 0.268 65 S C -0.817 173.844 174.600 0.102 0.000 1.159 65 S CA 0.328 58.567 58.200 0.064 0.000 0.815 65 S CB 1.344 64.556 63.200 0.020 0.000 1.130 65 S HN 1.859 nan 8.310 nan 0.000 0.471 66 K N -0.142 120.293 120.400 0.058 0.000 2.562 66 K HA 0.825 5.146 4.320 0.002 0.000 0.206 66 K C 0.447 177.059 176.600 0.021 0.000 1.033 66 K CA -0.143 56.172 56.287 0.047 0.000 1.029 66 K CB 0.087 32.592 32.500 0.008 0.000 1.393 66 K HN 1.463 nan 8.250 nan 0.000 0.539 67 S N 0.655 116.373 115.700 0.029 0.000 3.048 67 S HA 0.507 4.978 4.470 0.002 0.000 0.254 67 S C 1.121 175.727 174.600 0.010 0.000 1.084 67 S CA 0.533 58.742 58.200 0.015 0.000 1.195 67 S CB -0.769 62.441 63.200 0.017 0.000 0.870 67 S HN 1.983 nan 8.310 nan 0.000 0.483 68 G N -0.465 108.338 108.800 0.004 0.000 2.270 68 G HA2 0.102 4.063 3.960 0.002 0.000 0.268 68 G HA3 0.102 4.063 3.960 0.002 0.000 0.268 68 G C 0.201 175.099 174.900 -0.003 0.000 1.312 68 G CA 0.006 45.105 45.100 -0.001 0.000 1.050 68 G HN 0.485 nan 8.290 nan 0.000 0.474 69 T N 0.549 115.101 114.554 -0.003 0.000 3.802 69 T HA 0.502 4.853 4.350 0.002 0.000 0.243 69 T C 0.465 175.168 174.700 0.006 0.000 0.934 69 T CA 1.602 63.698 62.100 -0.006 0.000 0.931 69 T CB -1.716 67.147 68.868 -0.008 0.000 1.167 69 T HN 2.039 nan 8.240 nan 0.000 0.655 70 S N -0.234 115.478 115.700 0.020 0.000 2.565 70 S HA 0.767 5.238 4.470 0.002 0.000 0.274 70 S C -1.277 173.370 174.600 0.079 0.000 1.144 70 S CA -0.525 57.702 58.200 0.045 0.000 0.849 70 S CB 1.426 64.656 63.200 0.051 0.000 1.103 70 S HN 0.552 nan 8.310 nan 0.000 0.455 71 A N 1.361 124.267 122.820 0.144 0.000 2.498 71 A HA 0.976 5.297 4.320 0.002 0.000 0.298 71 A C -0.187 177.662 177.584 0.441 0.000 1.075 71 A CA -0.405 51.780 52.037 0.247 0.000 0.714 71 A CB 1.597 20.752 19.000 0.259 0.000 1.299 71 A HN 1.919 nan 8.150 nan 0.000 0.407 72 T N -0.870 113.886 114.554 0.337 0.000 2.907 72 T HA 0.685 5.036 4.350 0.002 0.000 0.292 72 T C -0.850 173.676 174.700 -0.289 0.000 1.043 72 T CA -0.608 61.561 62.100 0.114 0.000 1.003 72 T CB 1.317 70.187 68.868 0.003 0.000 1.084 72 T HN 1.374 nan 8.240 nan 0.000 0.483 73 L N 0.977 121.692 121.223 -0.847 0.000 2.342 73 L HA 0.916 5.257 4.340 0.002 0.000 0.271 73 L C -0.140 176.408 176.870 -0.537 0.000 1.008 73 L CA -0.176 54.045 54.840 -1.032 0.000 0.818 73 L CB 1.734 42.712 42.059 -1.802 0.000 1.296 73 L HN 1.118 nan 8.230 nan 0.000 0.427 74 G N 4.575 113.151 108.800 -0.373 0.000 2.643 74 G HA2 0.666 4.627 3.960 0.002 0.000 0.305 74 G HA3 0.666 4.627 3.960 0.002 0.000 0.305 74 G C -1.499 173.252 174.900 -0.249 0.000 1.387 74 G CA -0.426 44.515 45.100 -0.264 0.000 0.982 74 G HN 0.570 nan 8.290 nan 0.000 0.501 75 I N 1.286 121.689 120.570 -0.277 0.000 2.562 75 I HA 0.677 4.849 4.170 0.002 0.000 0.301 75 I C 0.273 176.222 176.117 -0.281 0.000 1.003 75 I CA -0.664 60.419 61.300 -0.362 0.000 1.127 75 I CB 2.795 40.561 38.000 -0.391 0.000 1.304 75 I HN 0.585 nan 8.210 nan 0.000 0.446 76 T N 0.283 114.656 114.554 -0.302 0.000 2.912 76 T HA 0.628 4.979 4.350 0.002 0.000 0.299 76 T C 0.280 174.861 174.700 -0.198 0.000 1.052 76 T CA -0.403 61.575 62.100 -0.204 0.000 0.996 76 T CB 1.621 70.392 68.868 -0.161 0.000 1.070 76 T HN 1.237 nan 8.240 nan 0.000 0.465 77 G N 1.688 110.406 108.800 -0.136 0.000 2.272 77 G HA2 -0.124 3.837 3.960 0.002 0.000 0.280 77 G HA3 -0.124 3.837 3.960 0.002 0.000 0.280 77 G C -0.106 174.728 174.900 -0.111 0.000 1.067 77 G CA 0.146 45.182 45.100 -0.108 0.000 0.902 77 G HN 1.594 nan 8.290 nan 0.000 0.500 78 L N -1.910 119.246 121.223 -0.110 0.000 2.426 78 L HA 0.765 5.106 4.340 0.002 0.000 0.271 78 L C 0.282 177.126 176.870 -0.043 0.000 1.169 78 L CA -0.455 54.325 54.840 -0.100 0.000 0.836 78 L CB 0.619 42.621 42.059 -0.096 0.000 1.112 78 L HN 0.340 nan 8.230 nan 0.000 0.465 79 Q N 1.202 120.993 119.800 -0.015 0.000 2.252 79 Q HA 0.335 4.676 4.340 0.002 0.000 0.256 79 Q C 1.156 177.177 176.000 0.035 0.000 1.020 79 Q CA -0.114 55.696 55.803 0.011 0.000 0.913 79 Q CB 1.374 30.125 28.738 0.021 0.000 1.286 79 Q HN 0.849 nan 8.270 nan 0.000 0.480 80 T N -2.705 111.870 114.554 0.035 0.000 2.759 80 T HA -0.164 4.188 4.350 0.002 0.000 0.269 80 T C 1.817 176.554 174.700 0.062 0.000 1.042 80 T CA 1.331 63.457 62.100 0.043 0.000 1.140 80 T CB -0.868 68.020 68.868 0.033 0.000 0.864 80 T HN 0.793 nan 8.240 nan 0.000 0.455 81 G N 1.776 110.617 108.800 0.068 0.000 2.475 81 G HA2 -0.221 3.740 3.960 0.002 0.000 0.220 81 G HA3 -0.221 3.740 3.960 0.002 0.000 0.220 81 G C 1.139 176.117 174.900 0.131 0.000 1.125 81 G CA 1.072 46.225 45.100 0.088 0.000 0.755 81 G HN 0.530 nan 8.290 nan 0.000 0.565 82 D N 0.798 121.294 120.400 0.161 0.000 2.378 82 D HA 0.222 4.864 4.640 0.002 0.000 0.227 82 D C 1.500 177.950 176.300 0.251 0.000 1.012 82 D CA 0.828 54.985 54.000 0.261 0.000 0.905 82 D CB -0.319 40.612 40.800 0.219 0.000 0.895 82 D HN 0.531 nan 8.370 nan 0.000 0.532 83 E N 0.597 120.884 120.200 0.146 0.000 2.161 83 E HA 0.507 4.858 4.350 0.002 0.000 0.263 83 E C 0.159 176.801 176.600 0.070 0.000 1.185 83 E CA 0.140 56.608 56.400 0.113 0.000 0.938 83 E CB -0.146 29.598 29.700 0.073 0.000 1.023 83 E HN 0.311 nan 8.360 nan 0.000 0.433 84 A N 3.006 125.856 122.820 0.051 0.000 2.467 84 A HA 0.669 4.990 4.320 0.002 0.000 0.301 84 A C -1.115 176.341 177.584 -0.212 0.000 1.126 84 A CA -0.858 51.105 52.037 -0.123 0.000 0.632 84 A CB 0.980 19.820 19.000 -0.267 0.000 1.331 84 A HN 0.486 nan 8.150 nan 0.000 0.482 85 N N -0.107 118.397 118.700 -0.327 0.000 2.473 85 N HA 0.622 5.363 4.740 0.002 0.000 0.291 85 N C -1.841 173.279 175.510 -0.650 0.000 1.083 85 N CA 0.353 53.183 53.050 -0.367 0.000 0.951 85 N CB 1.082 39.414 38.487 -0.258 0.000 1.164 85 N HN 0.507 nan 8.380 nan 0.000 0.480 86 Y N 1.104 121.229 120.300 -0.292 0.000 2.391 86 Y HA 0.384 4.935 4.550 0.002 0.000 0.341 86 Y C -0.834 174.966 175.900 -0.166 0.000 0.965 86 Y CA -0.798 57.258 58.100 -0.073 0.000 1.067 86 Y CB 1.271 39.794 38.460 0.106 0.000 1.199 86 Y HN 0.383 nan 8.280 nan 0.000 0.450 87 Y N 1.495 122.098 120.300 0.506 0.000 2.425 87 Y HA 0.542 5.093 4.550 0.002 0.000 0.344 87 Y C 0.001 176.121 175.900 0.367 0.000 0.969 87 Y CA -1.586 56.762 58.100 0.413 0.000 1.052 87 Y CB 1.274 39.950 38.460 0.360 0.000 1.215 87 Y HN 0.709 nan 8.280 nan 0.000 0.451 88 c N 0.767 119.414 118.600 0.078 0.000 2.466 88 c HA 0.964 5.535 4.570 0.002 0.000 0.379 88 c C 0.378 174.385 174.090 -0.138 0.000 1.251 88 c CA -0.710 55.278 56.329 -0.569 0.000 2.263 88 c CB -0.162 41.567 42.510 -1.302 0.000 2.511 88 c HN 0.977 nan 8.230 nan 0.000 0.573 89 A N 2.201 124.897 122.820 -0.207 0.000 2.374 89 A HA 0.932 5.253 4.320 0.002 0.000 0.317 89 A C -0.225 177.210 177.584 -0.248 0.000 1.094 89 A CA -0.270 51.581 52.037 -0.309 0.000 0.765 89 A CB 1.791 20.556 19.000 -0.391 0.000 1.268 89 A HN 1.247 nan 8.150 nan 0.000 0.438 90 T N 0.212 114.622 114.554 -0.239 0.000 2.762 90 T HA 0.530 4.881 4.350 0.002 0.000 0.301 90 T C -2.066 172.616 174.700 -0.031 0.000 1.299 90 T CA -0.371 61.672 62.100 -0.095 0.000 1.005 90 T CB 1.030 69.841 68.868 -0.094 0.000 1.377 90 T HN 0.746 nan 8.240 nan 0.000 0.504 91 W N 2.661 123.860 121.300 -0.168 0.000 2.429 91 W HA 0.567 5.228 4.660 0.002 0.000 0.314 91 W C -1.394 175.026 176.519 -0.164 0.000 1.062 91 W CA -0.459 56.790 57.345 -0.159 0.000 1.211 91 W CB 1.258 30.676 29.460 -0.070 0.000 1.305 91 W HN 0.781 nan 8.180 nan 0.000 0.476 92 D N 4.417 124.373 120.400 -0.740 0.000 2.481 92 D HA 0.304 4.946 4.640 0.002 0.000 0.246 92 D C -0.470 175.488 176.300 -0.570 0.000 1.109 92 D CA -0.164 53.496 54.000 -0.566 0.000 0.845 92 D CB 1.308 41.746 40.800 -0.603 0.000 1.160 92 D HN 0.069 nan 8.370 nan 0.000 0.534 96 V N 3.327 123.292 119.914 0.086 0.000 2.439 96 V HA 0.343 4.464 4.120 0.002 0.000 0.271 96 V C -0.148 175.835 176.094 -0.185 0.000 1.040 96 V CA -0.319 62.005 62.300 0.041 0.000 1.002 96 V CB 0.819 32.731 31.823 0.149 0.000 1.000 96 V HN 0.629 nan 8.190 nan 0.000 0.477 97 V N 7.270 126.935 119.914 -0.416 0.000 2.483 97 V HA 0.608 4.729 4.120 0.002 0.000 0.295 97 V C -0.584 175.353 176.094 -0.262 0.000 1.035 97 V CA -0.413 61.715 62.300 -0.288 0.000 0.896 97 V CB 1.578 33.147 31.823 -0.423 0.000 0.986 97 V HN 0.636 nan 8.190 nan 0.000 0.447 98 F N 3.675 123.612 119.950 -0.021 0.000 2.450 98 F HA 0.755 5.283 4.527 0.002 0.000 0.328 98 F C 1.112 176.930 175.800 0.029 0.000 1.068 98 F CA 0.213 58.212 58.000 -0.002 0.000 1.007 98 F CB 1.396 40.369 39.000 -0.045 0.000 1.251 98 F HN 0.634 nan 8.300 nan 0.000 0.492 99 G N -0.180 108.788 108.800 0.280 0.000 2.562 99 G HA2 0.388 4.349 3.960 0.002 0.000 0.275 99 G HA3 0.388 4.349 3.960 0.002 0.000 0.275 99 G C 0.946 176.033 174.900 0.312 0.000 1.196 99 G CA -0.278 44.954 45.100 0.219 0.000 0.908 99 G HN 0.907 nan 8.290 nan 0.000 0.524 100 G N -1.068 107.873 108.800 0.234 0.000 2.470 100 G HA2 0.418 4.379 3.960 0.002 0.000 0.220 100 G HA3 0.418 4.379 3.960 0.002 0.000 0.220 100 G C 1.034 176.124 174.900 0.316 0.000 1.121 100 G CA 1.087 46.325 45.100 0.230 0.000 0.766 100 G HN 2.026 nan 8.290 nan 0.000 0.553 101 G N -2.026 106.945 108.800 0.284 0.000 2.555 101 G HA2 0.416 4.377 3.960 0.002 0.000 0.686 101 G HA3 0.416 4.377 3.960 0.002 0.000 0.686 101 G C -0.349 174.546 174.900 -0.008 0.000 1.275 101 G CA 0.097 45.187 45.100 -0.016 0.000 0.871 101 G HN 1.577 nan 8.290 nan 0.000 0.603 102 T N -1.750 112.750 114.554 -0.090 0.000 3.335 102 T HA 0.602 4.953 4.350 0.002 0.000 0.321 102 T C -0.571 174.152 174.700 0.038 0.000 0.960 102 T CA -0.731 61.389 62.100 0.032 0.000 1.034 102 T CB 1.915 70.850 68.868 0.112 0.000 1.040 102 T HN 0.701 nan 8.240 nan 0.000 0.454 103 K N 2.827 123.249 120.400 0.037 0.000 2.368 103 K HA 0.381 4.702 4.320 0.002 0.000 0.282 103 K C -0.763 175.895 176.600 0.096 0.000 1.035 103 K CA -0.919 55.398 56.287 0.050 0.000 0.973 103 K CB 0.766 33.290 32.500 0.040 0.000 0.957 103 K HN 0.733 nan 8.250 nan 0.000 0.474 104 L N 4.416 125.726 121.223 0.144 0.000 2.298 104 L HA 0.410 4.751 4.340 0.002 0.000 0.284 104 L C -0.288 176.651 176.870 0.115 0.000 1.013 104 L CA 0.153 55.089 54.840 0.160 0.000 0.824 104 L CB 1.380 43.620 42.059 0.302 0.000 1.221 104 L HN 0.831 nan 8.230 nan 0.000 0.418 109 P HA 0.404 nan 4.420 nan 0.000 0.283 109 P C -0.336 176.975 177.300 0.019 0.000 1.271 109 P CA -0.759 62.299 63.100 -0.070 0.000 0.841 109 P CB 1.160 32.844 31.700 -0.027 0.000 1.122 110 K N 1.085 121.559 120.400 0.123 0.000 2.440 110 K HA 0.262 4.583 4.320 0.002 0.000 0.275 110 K C -0.635 176.093 176.600 0.214 0.000 1.082 110 K CA 0.271 56.695 56.287 0.228 0.000 1.135 110 K CB -1.106 31.497 32.500 0.173 0.000 0.864 110 K HN 0.556 nan 8.250 nan 0.000 0.479 111 A N 4.177 127.177 122.820 0.299 0.000 2.303 111 A HA 0.709 5.030 4.320 0.002 0.000 0.320 111 A C -0.398 177.252 177.584 0.111 0.000 1.192 111 A CA -0.396 51.756 52.037 0.193 0.000 0.821 111 A CB 1.047 20.161 19.000 0.191 0.000 1.188 111 A HN 0.921 nan 8.150 nan 0.000 0.492 112 A N 4.381 127.231 122.820 0.051 0.000 2.388 112 A HA 0.669 4.990 4.320 0.002 0.000 0.257 112 A C -2.273 175.260 177.584 -0.085 0.000 1.095 112 A CA -1.254 50.759 52.037 -0.041 0.000 0.791 112 A CB -0.293 18.714 19.000 0.011 0.000 1.029 112 A HN 0.623 nan 8.150 nan 0.000 0.489 113 P HA 0.236 nan 4.420 nan 0.000 0.277 113 P C -0.486 176.783 177.300 -0.051 0.000 1.240 113 P CA -0.246 62.795 63.100 -0.098 0.000 0.798 113 P CB 1.134 32.635 31.700 -0.333 0.000 0.979 114 S N 0.815 116.518 115.700 0.005 0.000 2.448 114 S HA 0.423 4.894 4.470 0.002 0.000 0.320 114 S C 0.036 174.620 174.600 -0.027 0.000 1.071 114 S CA -0.700 57.492 58.200 -0.013 0.000 1.113 114 S CB -0.066 63.139 63.200 0.008 0.000 0.972 114 S HN 0.184 nan 8.310 nan 0.000 0.465 115 V N 3.366 123.238 119.914 -0.069 0.000 2.686 115 V HA 0.624 4.745 4.120 0.002 0.000 0.295 115 V C 0.286 176.321 176.094 -0.099 0.000 1.057 115 V CA -0.460 61.784 62.300 -0.093 0.000 1.012 115 V CB 1.437 33.180 31.823 -0.133 0.000 1.006 115 V HN 1.006 nan 8.190 nan 0.000 0.477 116 T N 4.779 119.267 114.554 -0.111 0.000 3.313 116 T HA 0.286 4.637 4.350 0.002 0.000 0.333 116 T C -0.990 173.577 174.700 -0.221 0.000 0.904 116 T CA -0.284 61.709 62.100 -0.178 0.000 1.079 116 T CB 0.852 69.638 68.868 -0.136 0.000 1.017 116 T HN 0.445 nan 8.240 nan 0.000 0.471 117 L N 4.295 125.368 121.223 -0.250 0.000 2.264 117 L HA 0.732 5.073 4.340 0.002 0.000 0.289 117 L C -1.333 175.398 176.870 -0.231 0.000 1.044 117 L CA -0.556 54.192 54.840 -0.153 0.000 0.807 117 L CB -0.298 41.702 42.059 -0.099 0.000 1.192 117 L HN 0.428 nan 8.230 nan 0.000 0.425 118 F N 6.716 126.657 119.950 -0.016 0.000 2.432 118 F HA 0.702 5.230 4.527 0.001 0.000 0.329 118 F C -1.806 173.961 175.800 -0.056 0.000 1.076 118 F CA -1.483 56.503 58.000 -0.024 0.000 1.018 118 F CB 1.197 40.173 39.000 -0.041 0.000 1.201 118 F HN 0.476 nan 8.300 nan 0.000 0.489 119 P HA 0.359 nan 4.420 nan 0.000 0.286 119 P C -2.820 174.347 177.300 -0.222 0.000 1.292 119 P CA -2.232 60.786 63.100 -0.137 0.000 0.842 119 P CB 0.494 32.199 31.700 0.009 0.000 1.207 120 P HA 0.003 nan 4.420 nan 0.000 0.264 120 P C 0.076 177.277 177.300 -0.166 0.000 1.179 120 P CA 0.709 63.569 63.100 -0.401 0.000 0.763 120 P CB -0.048 31.238 31.700 -0.690 0.000 0.806 121 S N 0.651 116.292 115.700 -0.099 0.000 2.586 121 S HA 0.200 4.671 4.470 0.002 0.000 0.274 121 S C 1.421 176.013 174.600 -0.012 0.000 1.281 121 S CA -0.078 58.103 58.200 -0.033 0.000 1.035 121 S CB 0.983 64.157 63.200 -0.044 0.000 0.962 121 S HN 0.483 nan 8.310 nan 0.000 0.512 122 S N 1.280 116.994 115.700 0.024 0.000 2.382 122 S HA -0.210 4.261 4.470 0.002 0.000 0.228 122 S C 1.646 176.257 174.600 0.020 0.000 1.027 122 S CA 1.059 59.283 58.200 0.040 0.000 0.991 122 S CB -0.781 62.450 63.200 0.052 0.000 0.823 122 S HN 0.862 nan 8.310 nan 0.000 0.469 123 E N 1.939 122.143 120.200 0.006 0.000 2.085 123 E HA -0.235 4.116 4.350 0.002 0.000 0.194 123 E C 2.020 178.613 176.600 -0.011 0.000 0.994 123 E CA 1.375 57.773 56.400 -0.002 0.000 0.801 123 E CB -0.651 29.044 29.700 -0.008 0.000 0.743 123 E HN 0.801 nan 8.360 nan 0.000 0.453 124 E N 0.950 121.135 120.200 -0.025 0.000 2.077 124 E HA -0.146 4.205 4.350 0.002 0.000 0.193 124 E C 2.394 178.980 176.600 -0.023 0.000 0.989 124 E CA 0.686 57.064 56.400 -0.035 0.000 0.800 124 E CB -0.040 29.623 29.700 -0.062 0.000 0.746 124 E HN 0.244 nan 8.360 nan 0.000 0.452 125 L N 0.458 121.675 121.223 -0.010 0.000 2.083 125 L HA -0.218 4.123 4.340 0.002 0.000 0.209 125 L C 2.749 179.635 176.870 0.027 0.000 1.083 125 L CA 1.246 56.099 54.840 0.021 0.000 0.752 125 L CB -0.272 41.825 42.059 0.063 0.000 0.899 125 L HN 0.190 nan 8.230 nan 0.000 0.433 126 Q N 0.386 120.199 119.800 0.021 0.000 2.181 126 Q HA -0.130 4.212 4.340 0.002 0.000 0.205 126 Q C 1.405 177.411 176.000 0.011 0.000 0.980 126 Q CA 1.589 57.403 55.803 0.018 0.000 0.862 126 Q CB -0.094 28.652 28.738 0.014 0.000 0.905 126 Q HN 0.444 nan 8.270 nan 0.000 0.429 127 A N 0.283 123.104 122.820 0.002 0.000 2.929 127 A HA 0.218 4.540 4.320 0.002 0.000 0.279 127 A C 0.209 177.791 177.584 -0.003 0.000 1.418 127 A CA 0.216 52.251 52.037 -0.003 0.000 1.035 127 A CB -0.792 18.202 19.000 -0.011 0.000 1.047 127 A HN 0.503 nan 8.150 nan 0.000 0.609 128 N N -0.481 118.223 118.700 0.006 0.000 2.686 128 N HA -0.170 4.571 4.740 0.002 0.000 0.249 128 N C -0.591 174.918 175.510 -0.001 0.000 1.082 128 N CA 1.521 54.577 53.050 0.009 0.000 0.725 128 N CB -0.989 37.503 38.487 0.009 0.000 1.009 128 N HN 0.474 nan 8.380 nan 0.000 0.545 129 K N -1.348 119.044 120.400 -0.012 0.000 2.509 129 K HA 0.957 5.278 4.320 0.002 0.000 0.266 129 K C -0.909 175.658 176.600 -0.056 0.000 0.987 129 K CA -0.220 56.048 56.287 -0.032 0.000 0.868 129 K CB 2.014 34.489 32.500 -0.042 0.000 1.421 129 K HN 0.458 nan 8.250 nan 0.000 0.444 130 A N 0.883 123.648 122.820 -0.091 0.000 2.456 130 A HA 0.653 4.975 4.320 0.002 0.000 0.288 130 A C -0.901 176.556 177.584 -0.211 0.000 1.042 130 A CA -0.598 51.335 52.037 -0.173 0.000 0.738 130 A CB 1.449 20.333 19.000 -0.194 0.000 1.266 130 A HN 0.594 nan 8.150 nan 0.000 0.407 131 T N 2.839 117.260 114.554 -0.221 0.000 2.809 131 T HA 0.543 4.894 4.350 0.002 0.000 0.284 131 T C -0.642 173.916 174.700 -0.235 0.000 0.992 131 T CA -0.328 61.661 62.100 -0.185 0.000 0.957 131 T CB 0.871 69.706 68.868 -0.055 0.000 0.942 131 T HN 0.385 nan 8.240 nan 0.000 0.439 132 L N 3.647 124.704 121.223 -0.277 0.000 2.292 132 L HA 0.539 4.880 4.340 0.002 0.000 0.284 132 L C -0.339 176.493 176.870 -0.063 0.000 1.065 132 L CA -0.281 54.444 54.840 -0.192 0.000 0.806 132 L CB 1.414 43.347 42.059 -0.211 0.000 1.175 132 L HN 0.445 nan 8.230 nan 0.000 0.431 133 V N 2.982 122.908 119.914 0.019 0.000 2.376 133 V HA 0.287 4.408 4.120 0.002 0.000 0.287 133 V C -0.631 175.482 176.094 0.031 0.000 1.015 133 V CA -0.615 61.616 62.300 -0.115 0.000 0.834 133 V CB 1.645 33.409 31.823 -0.100 0.000 1.001 133 V HN 0.852 nan 8.190 nan 0.000 0.428 134 c N 7.771 126.370 118.600 -0.001 0.000 2.258 134 c HA 0.606 5.177 4.570 0.002 0.000 0.321 134 c C -0.121 173.938 174.090 -0.050 0.000 1.168 134 c CA -0.614 55.710 56.329 -0.009 0.000 1.531 134 c CB -0.869 41.587 42.510 -0.090 0.000 2.095 134 c HN 0.826 nan 8.230 nan 0.000 0.449 135 L N 7.809 129.026 121.223 -0.011 0.000 2.259 135 L HA 0.491 4.833 4.340 0.002 0.000 0.288 135 L C -0.196 176.690 176.870 0.028 0.000 1.051 135 L CA -0.090 54.768 54.840 0.030 0.000 0.824 135 L CB 0.491 42.609 42.059 0.098 0.000 1.206 135 L HN 0.551 nan 8.230 nan 0.000 0.429 136 I N 2.870 123.468 120.570 0.048 0.000 2.359 136 I HA 0.439 4.610 4.170 0.002 0.000 0.294 136 I C 0.416 176.669 176.117 0.227 0.000 0.987 136 I CA 0.068 61.402 61.300 0.057 0.000 1.225 136 I CB 1.676 39.643 38.000 -0.054 0.000 1.366 136 I HN 0.647 nan 8.210 nan 0.000 0.466 137 S N 2.626 118.469 115.700 0.239 0.000 2.651 137 S HA 0.433 4.904 4.470 0.002 0.000 0.279 137 S C -0.617 174.150 174.600 0.279 0.000 1.148 137 S CA -0.844 57.511 58.200 0.259 0.000 0.837 137 S CB 1.812 65.089 63.200 0.128 0.000 1.138 137 S HN 0.685 nan 8.310 nan 0.000 0.478 138 D N 0.677 121.160 120.400 0.139 0.000 2.692 138 D HA -0.133 4.508 4.640 0.002 0.000 0.233 138 D C -0.386 176.011 176.300 0.161 0.000 1.172 138 D CA 1.381 55.435 54.000 0.089 0.000 0.636 138 D CB -1.594 39.249 40.800 0.071 0.000 1.028 138 D HN 0.541 nan 8.370 nan 0.000 0.419 139 F N -1.211 118.768 119.950 0.049 0.000 2.497 139 F HA 0.764 5.293 4.527 0.002 0.000 0.331 139 F C -0.498 175.433 175.800 0.218 0.000 1.060 139 F CA -1.478 56.500 58.000 -0.035 0.000 0.989 139 F CB 1.214 40.001 39.000 -0.354 0.000 1.245 139 F HN -0.093 nan 8.300 nan 0.000 0.486 140 Y N 1.546 122.012 120.300 0.276 0.000 2.480 140 Y HA 0.464 5.016 4.550 0.002 0.000 0.329 140 Y C -2.976 173.150 175.900 0.377 0.000 1.127 140 Y CA -2.605 55.662 58.100 0.278 0.000 1.037 140 Y CB 2.351 40.915 38.460 0.173 0.000 1.320 140 Y HN 0.489 nan 8.280 nan 0.000 0.446 141 P HA 0.165 nan 4.420 nan 0.000 0.274 141 P C 0.195 177.289 177.300 -0.343 0.000 1.231 141 P CA -0.002 62.647 63.100 -0.753 0.000 0.790 141 P CB 0.871 32.265 31.700 -0.510 0.000 0.951 142 G N 0.975 109.225 108.800 -0.917 0.000 3.084 142 G HA2 0.314 4.275 3.960 0.002 0.000 0.254 142 G HA3 0.314 4.275 3.960 0.002 0.000 0.254 142 G C 0.132 174.939 174.900 -0.155 0.000 0.834 142 G CA -0.013 44.595 45.100 -0.820 0.000 1.999 142 G HN 0.691 nan 8.290 nan 0.000 0.611 143 A N 0.588 123.495 122.820 0.145 0.000 2.375 143 A HA 0.679 5.000 4.320 0.002 0.000 0.291 143 A C -0.521 177.125 177.584 0.104 0.000 1.160 143 A CA -0.549 51.535 52.037 0.079 0.000 0.747 143 A CB 1.526 20.483 19.000 -0.071 0.000 1.170 143 A HN 1.221 nan 8.150 nan 0.000 0.458 144 V N 0.529 120.467 119.914 0.040 0.000 2.709 144 V HA 0.899 5.020 4.120 0.002 0.000 0.308 144 V C -0.007 176.050 176.094 -0.062 0.000 1.062 144 V CA -0.135 62.108 62.300 -0.096 0.000 0.901 144 V CB 1.127 32.728 31.823 -0.370 0.000 1.003 144 V HN 1.151 nan 8.190 nan 0.000 0.425 145 T N 1.219 115.736 114.554 -0.061 0.000 2.913 145 T HA 0.770 5.121 4.350 0.002 0.000 0.287 145 T C -0.396 174.267 174.700 -0.062 0.000 1.008 145 T CA -0.595 61.481 62.100 -0.039 0.000 1.067 145 T CB 1.588 70.438 68.868 -0.031 0.000 0.996 145 T HN 1.043 nan 8.240 nan 0.000 0.513 146 V N 1.672 121.567 119.914 -0.032 0.000 2.569 146 V HA 0.733 4.854 4.120 0.002 0.000 0.301 146 V C 0.005 176.085 176.094 -0.023 0.000 1.044 146 V CA -0.882 61.376 62.300 -0.069 0.000 0.874 146 V CB 1.262 33.059 31.823 -0.044 0.000 1.002 146 V HN 1.367 nan 8.190 nan 0.000 0.424 147 A N 4.308 127.069 122.820 -0.099 0.000 2.355 147 A HA 0.924 5.246 4.320 0.002 0.000 0.324 147 A C -1.602 175.910 177.584 -0.120 0.000 1.117 147 A CA -0.518 51.514 52.037 -0.008 0.000 0.785 147 A CB 1.081 20.082 19.000 0.001 0.000 1.254 147 A HN 0.755 nan 8.150 nan 0.000 0.453 148 W N 1.132 122.451 121.300 0.033 0.000 2.639 148 W HA 0.623 5.285 4.660 0.004 0.000 0.347 148 W C -0.007 176.552 176.519 0.068 0.000 1.067 148 W CA -0.343 57.038 57.345 0.059 0.000 1.218 148 W CB 1.655 31.159 29.460 0.073 0.000 1.393 148 W HN 0.373 nan 8.180 nan 0.000 0.557 149 K N 1.823 122.413 120.400 0.318 0.000 2.378 149 K HA 0.716 5.037 4.320 0.002 0.000 0.252 149 K C -0.939 175.752 176.600 0.153 0.000 0.931 149 K CA -0.947 55.447 56.287 0.178 0.000 0.794 149 K CB 2.023 34.568 32.500 0.074 0.000 1.181 149 K HN 0.512 nan 8.250 nan 0.000 0.425 150 A N 3.193 125.997 122.820 -0.028 0.000 2.260 150 A HA 0.483 4.804 4.320 0.002 0.000 0.314 150 A C -0.007 177.418 177.584 -0.265 0.000 1.257 150 A CA -0.132 51.605 52.037 -0.500 0.000 0.871 150 A CB 0.138 18.829 19.000 -0.514 0.000 1.166 150 A HN 0.859 nan 8.150 nan 0.000 0.522 151 D N 1.546 121.772 120.400 -0.289 0.000 3.771 151 D HA -0.331 4.311 4.640 0.002 0.000 0.145 151 D C 1.562 177.830 176.300 -0.052 0.000 0.892 151 D CA 2.510 56.456 54.000 -0.091 0.000 1.080 151 D CB -1.118 39.683 40.800 0.000 0.000 0.498 151 D HN 0.897 nan 8.370 nan 0.000 0.499 152 S N -0.312 115.375 115.700 -0.021 0.000 2.593 152 S HA 0.369 4.840 4.470 0.002 0.000 0.217 152 S C 0.709 175.312 174.600 0.004 0.000 0.966 152 S CA 1.132 59.327 58.200 -0.008 0.000 0.914 152 S CB -0.084 nan 63.200 nan 0.000 0.776 152 S HN 0.533 nan 8.310 nan 0.000 0.523 153 S N 1.482 117.188 115.700 0.009 0.000 2.568 153 S HA 0.801 5.272 4.470 0.002 0.000 0.302 153 S C -3.394 171.234 174.600 0.046 0.000 1.082 153 S CA -1.818 56.398 58.200 0.026 0.000 1.009 153 S CB 2.115 65.334 63.200 0.032 0.000 1.069 153 S HN 0.087 nan 8.310 nan 0.000 0.500 154 P HA 0.368 nan 4.420 nan 0.000 0.277 154 P C -0.759 176.606 177.300 0.108 0.000 1.240 154 P CA -0.522 62.632 63.100 0.091 0.000 0.798 154 P CB 0.886 32.631 31.700 0.075 0.000 0.979 155 V N -2.412 117.597 119.914 0.157 0.000 2.483 155 V HA 0.716 4.838 4.120 0.002 0.000 0.297 155 V C 0.991 177.163 176.094 0.130 0.000 1.027 155 V CA -0.476 61.907 62.300 0.139 0.000 0.855 155 V CB 0.591 32.514 31.823 0.167 0.000 0.995 155 V HN 0.521 nan 8.190 nan 0.000 0.424 156 K N 2.406 122.854 120.400 0.080 0.000 2.335 156 K HA 0.750 5.071 4.320 0.002 0.000 0.195 156 K C 1.081 177.690 176.600 0.016 0.000 1.058 156 K CA 0.707 57.031 56.287 0.062 0.000 0.988 156 K CB 0.001 32.535 32.500 0.057 0.000 0.880 156 K HN 1.629 nan 8.250 nan 0.000 0.513 157 A N 0.526 123.350 122.820 0.007 0.000 2.520 157 A HA 0.482 4.803 4.320 0.002 0.000 0.245 157 A C 1.619 179.159 177.584 -0.072 0.000 1.072 157 A CA 0.535 52.561 52.037 -0.019 0.000 0.761 157 A CB -0.885 18.114 19.000 -0.002 0.000 1.004 157 A HN 1.789 nan 8.150 nan 0.000 0.499 158 G N 1.189 109.940 108.800 -0.082 0.000 2.136 158 G HA2 -0.125 3.836 3.960 0.002 0.000 0.242 158 G HA3 -0.125 3.836 3.960 0.002 0.000 0.242 158 G C 0.054 174.841 174.900 -0.189 0.000 0.989 158 G CA 0.110 45.133 45.100 -0.129 0.000 0.682 158 G HN 1.419 nan 8.290 nan 0.000 0.522 159 V N 0.569 120.390 119.914 -0.155 0.000 2.481 159 V HA 0.660 4.782 4.120 0.002 0.000 0.286 159 V C -0.103 175.971 176.094 -0.035 0.000 1.042 159 V CA -0.671 61.534 62.300 -0.159 0.000 0.928 159 V CB 1.811 33.579 31.823 -0.093 0.000 0.986 159 V HN 0.272 nan 8.190 nan 0.000 0.462 160 E N 2.593 122.806 120.200 0.022 0.000 2.325 160 E HA 0.350 4.701 4.350 0.002 0.000 0.248 160 E C -0.886 175.822 176.600 0.181 0.000 0.912 160 E CA -0.353 56.092 56.400 0.074 0.000 0.782 160 E CB 1.997 31.710 29.700 0.021 0.000 1.264 160 E HN 0.655 nan 8.360 nan 0.000 0.417 161 T N 1.772 116.427 114.554 0.169 0.000 2.829 161 T HA 0.343 4.694 4.350 0.002 0.000 0.282 161 T C 0.617 175.411 174.700 0.157 0.000 0.990 161 T CA -0.574 61.646 62.100 0.199 0.000 1.028 161 T CB 1.181 70.157 68.868 0.180 0.000 0.951 161 T HN 0.430 nan 8.240 nan 0.000 0.460 162 T N 0.170 114.830 114.554 0.177 0.000 2.828 162 T HA 0.432 4.783 4.350 0.002 0.000 0.290 162 T C 0.820 175.600 174.700 0.133 0.000 1.019 162 T CA -0.871 61.315 62.100 0.142 0.000 1.031 162 T CB 0.403 69.364 68.868 0.155 0.000 1.001 162 T HN 0.686 nan 8.240 nan 0.000 0.531 163 T N 0.101 114.723 114.554 0.113 0.000 2.856 163 T HA 0.407 4.758 4.350 0.002 0.000 0.306 163 T C -2.223 172.571 174.700 0.156 0.000 1.062 163 T CA -1.344 60.826 62.100 0.116 0.000 1.083 163 T CB -0.135 68.787 68.868 0.090 0.000 0.984 163 T HN 0.670 nan 8.240 nan 0.000 0.542 164 P HA 0.320 nan 4.420 nan 0.000 0.272 164 P C -0.708 176.735 177.300 0.239 0.000 1.230 164 P CA -0.480 62.774 63.100 0.256 0.000 0.788 164 P CB 0.818 32.662 31.700 0.240 0.000 0.949 165 S N -0.632 115.215 115.700 0.245 0.000 2.706 165 S HA 0.477 4.949 4.470 0.002 0.000 0.270 165 S C -0.398 174.110 174.600 -0.153 0.000 1.163 165 S CA -0.663 57.590 58.200 0.088 0.000 1.042 165 S CB -0.078 63.158 63.200 0.060 0.000 1.079 165 S HN 0.654 nan 8.310 nan 0.000 0.474 166 K N 3.342 123.522 120.400 -0.367 0.000 2.504 166 K HA 0.163 4.484 4.320 0.002 0.000 0.278 166 K C 0.235 176.634 176.600 -0.335 0.000 1.025 166 K CA 0.613 56.512 56.287 -0.648 0.000 1.093 166 K CB -0.326 31.909 32.500 -0.442 0.000 0.873 166 K HN 0.791 nan 8.250 nan 0.000 0.483 167 Q N 0.784 120.387 119.800 -0.330 0.000 2.169 167 Q HA 0.316 4.657 4.340 0.002 0.000 0.234 167 Q C 1.344 177.265 176.000 -0.132 0.000 0.980 167 Q CA -0.446 55.253 55.803 -0.173 0.000 0.941 167 Q CB 1.521 30.176 28.738 -0.138 0.000 1.199 167 Q HN 0.693 nan 8.270 nan 0.000 0.496 168 S N 1.453 117.105 115.700 -0.081 0.000 2.400 168 S HA -0.147 4.324 4.470 0.002 0.000 0.232 168 S C 1.149 175.716 174.600 -0.056 0.000 1.025 168 S CA 1.589 59.754 58.200 -0.058 0.000 0.993 168 S CB -0.266 62.912 63.200 -0.037 0.000 0.808 168 S HN 0.683 nan 8.310 nan 0.000 0.478 169 N N 1.524 120.188 118.700 -0.060 0.000 2.276 169 N HA 0.060 4.801 4.740 0.002 0.000 0.212 169 N C -0.428 175.047 175.510 -0.058 0.000 1.127 169 N CA -0.105 52.916 53.050 -0.048 0.000 0.834 169 N CB -0.679 37.789 38.487 -0.032 0.000 1.014 169 N HN 0.138 nan 8.380 nan 0.000 0.491 173 Y N -0.213 119.836 120.300 -0.418 0.000 2.630 173 Y HA 0.802 5.353 4.550 0.002 0.000 0.337 173 Y C -0.297 175.183 175.900 -0.699 0.000 1.051 173 Y CA -0.512 57.181 58.100 -0.679 0.000 1.121 173 Y CB 2.358 40.207 38.460 -1.018 0.000 1.299 173 Y HN 0.696 nan 8.280 nan 0.000 0.498 174 A N 0.467 123.182 122.820 -0.175 0.000 2.593 174 A HA 1.002 5.323 4.320 0.002 0.000 0.290 174 A C -1.605 176.181 177.584 0.336 0.000 1.126 174 A CA -0.148 51.994 52.037 0.176 0.000 0.695 174 A CB 1.517 20.570 19.000 0.090 0.000 1.290 174 A HN 1.272 nan 8.150 nan 0.000 0.414 175 A N -0.366 122.657 122.820 0.338 0.000 2.566 175 A HA 0.851 5.173 4.320 0.002 0.000 0.290 175 A C -0.833 176.865 177.584 0.189 0.000 1.071 175 A CA 0.122 52.321 52.037 0.270 0.000 0.658 175 A CB 0.770 19.954 19.000 0.307 0.000 1.285 175 A HN 1.988 nan 8.150 nan 0.000 0.427 176 S N -0.218 115.590 115.700 0.180 0.000 2.536 176 S HA 0.790 5.261 4.470 0.002 0.000 0.271 176 S C -0.680 174.029 174.600 0.182 0.000 1.134 176 S CA -0.551 57.735 58.200 0.143 0.000 0.897 176 S CB 1.734 65.076 63.200 0.236 0.000 1.094 176 S HN 1.213 nan 8.310 nan 0.000 0.473 177 S N 0.813 116.569 115.700 0.093 0.000 2.513 177 S HA 0.779 5.250 4.470 0.002 0.000 0.299 177 S C -1.992 172.678 174.600 0.116 0.000 1.087 177 S CA -0.493 57.872 58.200 0.275 0.000 1.012 177 S CB 0.561 64.034 63.200 0.454 0.000 1.044 177 S HN 0.573 nan 8.310 nan 0.000 0.485 178 Y N 2.809 123.186 120.300 0.128 0.000 2.326 178 Y HA 0.531 5.082 4.550 0.002 0.000 0.329 178 Y C -0.532 175.147 175.900 -0.368 0.000 0.973 178 Y CA -0.799 57.261 58.100 -0.067 0.000 1.162 178 Y CB 1.375 39.798 38.460 -0.061 0.000 1.147 178 Y HN 0.475 nan 8.280 nan 0.000 0.456 179 L N 3.035 123.876 121.223 -0.637 0.000 2.275 179 L HA 0.621 4.962 4.340 0.002 0.000 0.288 179 L C -0.251 176.348 176.870 -0.453 0.000 1.046 179 L CA 0.020 54.373 54.840 -0.811 0.000 0.805 179 L CB 1.116 42.302 42.059 -1.456 0.000 1.193 179 L HN 0.520 nan 8.230 nan 0.000 0.426 180 S N 5.754 121.262 115.700 -0.319 0.000 2.489 180 S HA 0.817 5.288 4.470 0.002 0.000 0.291 180 S C -0.576 173.897 174.600 -0.212 0.000 1.151 180 S CA -0.505 57.563 58.200 -0.219 0.000 1.082 180 S CB 0.989 64.103 63.200 -0.143 0.000 1.019 180 S HN 0.529 nan 8.310 nan 0.000 0.492 181 L N 1.614 122.729 121.223 -0.180 0.000 2.469 181 L HA 0.545 4.886 4.340 0.002 0.000 0.256 181 L C 0.247 177.089 176.870 -0.047 0.000 1.006 181 L CA -1.015 53.754 54.840 -0.120 0.000 0.832 181 L CB 2.483 44.441 42.059 -0.169 0.000 1.421 181 L HN 0.685 nan 8.230 nan 0.000 0.410 182 T N -2.812 111.751 114.554 0.016 0.000 2.882 182 T HA 0.285 4.636 4.350 0.002 0.000 0.287 182 T C -2.099 172.665 174.700 0.106 0.000 1.014 182 T CA -1.534 60.594 62.100 0.047 0.000 1.049 182 T CB 1.416 70.319 68.868 0.057 0.000 1.001 182 T HN 0.294 nan 8.240 nan 0.000 0.525 183 P HA -0.058 nan 4.420 nan 0.000 0.215 183 P C 1.953 179.377 177.300 0.206 0.000 1.157 183 P CA 2.128 65.339 63.100 0.185 0.000 0.874 183 P CB -0.327 31.451 31.700 0.130 0.000 0.790 184 E N 0.336 120.620 120.200 0.140 0.000 2.070 184 E HA -0.315 4.036 4.350 0.002 0.000 0.197 184 E C 2.023 178.725 176.600 0.171 0.000 1.004 184 E CA 1.845 58.318 56.400 0.121 0.000 0.805 184 E CB -1.743 28.008 29.700 0.084 0.000 0.744 184 E HN 0.436 nan 8.360 nan 0.000 0.451 185 Q N -1.543 118.384 119.800 0.212 0.000 2.096 185 Q HA -0.136 4.205 4.340 0.002 0.000 0.204 185 Q C 2.220 178.504 176.000 0.473 0.000 0.982 185 Q CA 1.701 57.697 55.803 0.322 0.000 0.850 185 Q CB -0.261 28.626 28.738 0.248 0.000 0.901 185 Q HN 0.889 nan 8.270 nan 0.000 0.422 186 W N 1.236 122.654 121.300 0.197 0.000 2.443 186 W HA -0.110 4.551 4.660 0.000 0.000 0.296 186 W C 1.223 177.879 176.519 0.228 0.000 1.202 186 W CA 0.694 58.168 57.345 0.216 0.000 1.312 186 W CB 0.110 29.607 29.460 0.062 0.000 1.120 186 W HN -0.035 nan 8.180 nan 0.000 0.536 187 K N 0.960 121.353 120.400 -0.012 0.000 2.097 187 K HA -0.142 4.179 4.320 0.002 0.000 0.205 187 K C 2.131 178.658 176.600 -0.122 0.000 1.050 187 K CA 1.893 58.076 56.287 -0.172 0.000 0.938 187 K CB -1.077 31.419 32.500 -0.006 0.000 0.718 187 K HN 0.262 nan 8.250 nan 0.000 0.442 188 S N 0.008 115.709 115.700 0.001 0.000 2.561 188 S HA -0.044 4.427 4.470 0.002 0.000 0.225 188 S C 0.552 175.066 174.600 -0.144 0.000 0.977 188 S CA 0.052 58.221 58.200 -0.052 0.000 0.926 188 S CB -0.284 62.897 63.200 -0.032 0.000 0.769 188 S HN 0.266 nan 8.310 nan 0.000 0.533 189 H N 0.295 119.306 119.070 -0.098 0.000 2.544 189 H HA 0.526 5.082 4.556 0.001 0.000 0.342 189 H C 1.317 176.526 175.328 -0.198 0.000 1.185 189 H CA -0.746 55.215 56.048 -0.145 0.000 1.264 189 H CB 1.029 30.668 29.762 -0.205 0.000 1.607 189 H HN -0.046 nan 8.280 nan 0.000 0.550 190 R N 0.644 121.112 120.500 -0.055 0.000 2.061 190 R HA -0.020 4.321 4.340 0.002 0.000 0.230 190 R C -0.381 175.865 176.300 -0.089 0.000 1.140 190 R CA 1.431 57.482 56.100 -0.082 0.000 0.940 190 R CB 0.067 30.330 30.300 -0.062 0.000 0.839 190 R HN 0.693 nan 8.270 nan 0.000 0.429 191 S N -2.370 113.279 115.700 -0.083 0.000 2.596 191 S HA 0.473 4.944 4.470 0.002 0.000 0.270 191 S C -1.448 173.102 174.600 -0.082 0.000 1.155 191 S CA -0.929 57.258 58.200 -0.020 0.000 0.827 191 S CB 1.460 64.665 63.200 0.008 0.000 1.130 191 S HN 0.216 nan 8.310 nan 0.000 0.467 192 Y N 0.120 120.540 120.300 0.199 0.000 2.442 192 Y HA 0.669 5.219 4.550 0.001 0.000 0.344 192 Y C -0.189 175.838 175.900 0.211 0.000 0.976 192 Y CA -0.377 57.873 58.100 0.250 0.000 1.040 192 Y CB 2.714 41.414 38.460 0.400 0.000 1.228 192 Y HN 0.809 nan 8.280 nan 0.000 0.451 193 S N 1.957 117.845 115.700 0.312 0.000 2.532 193 S HA 0.315 4.786 4.470 0.002 0.000 0.299 193 S C -1.339 173.213 174.600 -0.080 0.000 1.105 193 S CA -0.660 57.599 58.200 0.099 0.000 1.018 193 S CB 1.448 64.663 63.200 0.026 0.000 1.021 193 S HN 0.745 nan 8.310 nan 0.000 0.483 194 c N 4.546 122.935 118.600 -0.352 0.000 2.303 194 c HA 0.455 5.026 4.570 0.002 0.000 0.341 194 c C -0.047 173.766 174.090 -0.462 0.000 1.244 194 c CA -0.324 55.521 56.329 -0.807 0.000 1.765 194 c CB -1.137 40.814 42.510 -0.930 0.000 2.379 194 c HN 0.852 nan 8.230 nan 0.000 0.530 195 Q N 3.941 123.494 119.800 -0.411 0.000 2.241 195 Q HA 0.640 4.981 4.340 0.002 0.000 0.254 195 Q C -0.938 174.907 176.000 -0.258 0.000 0.917 195 Q CA -0.475 55.177 55.803 -0.251 0.000 0.919 195 Q CB 2.118 30.763 28.738 -0.156 0.000 1.237 195 Q HN 0.621 nan 8.270 nan 0.000 0.434 196 V N 2.534 122.326 119.914 -0.203 0.000 2.443 196 V HA 0.351 4.472 4.120 0.002 0.000 0.293 196 V C -0.509 175.502 176.094 -0.138 0.000 1.021 196 V CA -0.592 61.592 62.300 -0.193 0.000 0.848 196 V CB 1.938 33.627 31.823 -0.223 0.000 0.998 196 V HN 0.800 nan 8.190 nan 0.000 0.424 197 T N 4.232 118.720 114.554 -0.109 0.000 2.859 197 T HA 0.582 4.933 4.350 0.002 0.000 0.281 197 T C -0.801 173.884 174.700 -0.024 0.000 1.005 197 T CA -0.383 61.680 62.100 -0.061 0.000 1.025 197 T CB 0.964 69.800 68.868 -0.054 0.000 0.977 197 T HN 0.752 nan 8.240 nan 0.000 0.458 198 H N 2.348 121.348 119.070 -0.115 0.000 3.240 198 H HA 0.113 4.670 4.556 0.002 0.000 0.329 198 H C -0.680 174.620 175.328 -0.047 0.000 1.024 198 H CA -0.309 55.676 56.048 -0.105 0.000 1.487 198 H CB 0.801 30.473 29.762 -0.149 0.000 1.909 198 H HN 0.703 nan 8.280 nan 0.000 0.465 199 E N 2.799 122.777 120.200 -0.370 0.000 2.297 199 E HA -0.196 4.155 4.350 0.002 0.000 0.228 199 E C 0.771 177.321 176.600 -0.084 0.000 1.213 199 E CA 1.379 57.640 56.400 -0.232 0.000 0.712 199 E CB -1.758 27.798 29.700 -0.240 0.000 1.202 199 E HN 1.172 nan 8.360 nan 0.000 0.376 204 T N 2.897 117.439 114.554 -0.020 0.000 2.771 204 T HA 0.529 4.881 4.350 0.002 0.000 0.291 204 T C 0.298 174.969 174.700 -0.048 0.000 0.954 204 T CA -0.416 61.659 62.100 -0.041 0.000 1.045 204 T CB 0.875 69.716 68.868 -0.044 0.000 0.917 204 T HN 0.353 nan 8.240 nan 0.000 0.484 205 V N 2.914 122.786 119.914 -0.069 0.000 2.834 205 V HA 0.589 4.710 4.120 0.002 0.000 0.313 205 V C 0.120 176.154 176.094 -0.100 0.000 1.060 205 V CA -0.758 61.494 62.300 -0.079 0.000 0.989 205 V CB 1.813 33.583 31.823 -0.089 0.000 1.041 205 V HN 0.934 nan 8.190 nan 0.000 0.459 206 E N 2.320 122.464 120.200 -0.094 0.000 2.294 206 E HA 0.381 4.732 4.350 0.002 0.000 0.272 206 E C -1.486 175.056 176.600 -0.096 0.000 0.896 206 E CA -0.797 55.539 56.400 -0.107 0.000 0.802 206 E CB 1.334 30.987 29.700 -0.079 0.000 1.267 206 E HN 0.457 nan 8.360 nan 0.000 0.406 207 K N 2.262 122.589 120.400 -0.122 0.000 2.123 207 K HA 0.549 4.870 4.320 0.002 0.000 0.259 207 K C -0.639 175.926 176.600 -0.059 0.000 0.960 207 K CA -0.649 55.582 56.287 -0.094 0.000 0.872 207 K CB 1.960 34.389 32.500 -0.119 0.000 1.079 207 K HN 0.516 nan 8.250 nan 0.000 0.440 208 T N 0.329 114.877 114.554 -0.010 0.000 2.907 208 T HA 0.631 4.982 4.350 0.002 0.000 0.292 208 T C -0.449 174.306 174.700 0.093 0.000 1.043 208 T CA -0.808 61.324 62.100 0.054 0.000 1.003 208 T CB 1.656 70.549 68.868 0.041 0.000 1.084 208 T HN 0.401 nan 8.240 nan 0.000 0.483 209 V N -1.498 118.534 119.914 0.196 0.000 3.114 209 V HA 1.078 5.199 4.120 0.002 0.000 0.308 209 V C -1.011 175.296 176.094 0.356 0.000 1.168 209 V CA -1.341 61.118 62.300 0.264 0.000 1.015 209 V CB 1.444 33.461 31.823 0.323 0.000 1.050 209 V HN 1.288 nan 8.190 nan 0.000 0.433 210 A N 2.032 125.039 122.820 0.311 0.000 2.572 210 A HA 0.973 5.294 4.320 0.002 0.000 0.295 210 A C -3.225 174.352 177.584 -0.012 0.000 1.072 210 A CA -1.692 50.378 52.037 0.056 0.000 0.691 210 A CB 1.811 20.808 19.000 -0.005 0.000 1.291 210 A HN 0.750 nan 8.150 nan 0.000 0.404 211 P HA 0.141 nan 4.420 nan 0.000 0.258 211 P C 0.535 177.835 177.300 -0.001 0.000 1.214 211 P CA 1.115 64.034 63.100 -0.303 0.000 0.872 211 P CB -0.454 30.860 31.700 -0.644 0.000 0.890 212 T N 0.895 115.547 114.554 0.165 0.000 3.351 212 T HA -0.335 4.016 4.350 0.002 0.000 0.394 212 T C 0.499 175.232 174.700 0.055 0.000 0.769 212 T CA 1.101 63.271 62.100 0.117 0.000 2.018 212 T CB -1.802 67.129 68.868 0.104 0.000 1.710 212 T HN 0.728 nan 8.240 nan 0.000 0.614 213 E N 0.000 120.225 120.200 0.042 0.000 2.725 213 E HA 0.000 4.351 4.350 0.002 0.000 0.291 213 E CA 0.000 56.403 56.400 0.005 0.000 0.976 213 E CB 0.000 29.710 29.700 0.016 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440