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 2va1_1_C DATA FIRST_RESID 3 DATA SEQUENCE KQRIVIKISG ACLKQNDSSI IDFIKINDLA EQIEKISKKY IVSIVLGGGN DATA SEQUENCE IWRGSIAKEL DMDRNLADNM GMMATIINGL ALENALNHLN VNTIVLSAIK DATA SEQUENCE CDKLVHESSA NNIKKAIEKE QVMIFVAGTG FPYFTTDSCA AIRAAETESS DATA SEQUENCE IILMGKNGVD GVYDSDXXXX XXAQFYEHIT FNMALTQNLK VMDATALALC DATA SEQUENCE QENNINLLVF NIDKPNAIVD VLEKKNKYTI VSK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.614 176.600 0.023 0.000 0.988 3 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 3 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 4 Q N 2.537 122.368 119.800 0.052 0.000 2.361 4 Q HA 0.131 4.471 4.340 -0.000 0.000 0.276 4 Q C -0.586 175.543 176.000 0.213 0.000 1.022 4 Q CA 0.799 56.696 55.803 0.156 0.000 0.898 4 Q CB 0.640 29.530 28.738 0.253 0.000 1.246 4 Q HN 0.343 nan 8.270 nan 0.000 0.410 5 R N 2.819 123.404 120.500 0.142 0.000 2.346 5 R HA 0.631 4.971 4.340 -0.000 0.000 0.311 5 R C -0.298 176.049 176.300 0.078 0.000 0.983 5 R CA -0.537 55.632 56.100 0.113 0.000 0.880 5 R CB 0.693 31.042 30.300 0.082 0.000 1.100 5 R HN 0.664 nan 8.270 nan 0.000 0.453 6 I N -1.615 118.987 120.570 0.053 0.000 2.730 6 I HA 0.593 4.763 4.170 -0.000 0.000 0.298 6 I C -0.879 175.256 176.117 0.029 0.000 1.089 6 I CA -1.318 59.977 61.300 -0.008 0.000 1.041 6 I CB 2.283 40.193 38.000 -0.151 0.000 1.235 6 I HN 0.163 nan 8.210 nan 0.000 0.423 7 V N 5.812 125.746 119.914 0.033 0.000 2.417 7 V HA 0.479 4.599 4.120 -0.000 0.000 0.291 7 V C -0.009 176.121 176.094 0.059 0.000 1.024 7 V CA -0.400 61.941 62.300 0.068 0.000 0.861 7 V CB 1.651 33.518 31.823 0.073 0.000 0.985 7 V HN 0.522 nan 8.190 nan 0.000 0.436 8 I N 5.066 125.680 120.570 0.074 0.000 2.330 8 I HA 0.413 4.583 4.170 -0.000 0.000 0.289 8 I C 0.228 176.401 176.117 0.094 0.000 1.001 8 I CA -0.575 60.778 61.300 0.088 0.000 1.193 8 I CB 1.199 39.247 38.000 0.079 0.000 1.345 8 I HN 0.369 nan 8.210 nan 0.000 0.461 9 K N 7.733 128.188 120.400 0.091 0.000 2.284 9 K HA 0.357 4.677 4.320 -0.000 0.000 0.287 9 K C -0.808 175.823 176.600 0.051 0.000 1.081 9 K CA -0.358 55.971 56.287 0.070 0.000 0.910 9 K CB 0.642 33.178 32.500 0.059 0.000 1.088 9 K HN 0.526 nan 8.250 nan 0.000 0.478 10 I N 4.265 124.866 120.570 0.052 0.000 2.371 10 I HA 0.043 4.213 4.170 -0.000 0.000 0.282 10 I C 0.861 176.997 176.117 0.032 0.000 1.031 10 I CA -0.558 60.764 61.300 0.037 0.000 1.180 10 I CB 0.778 38.805 38.000 0.045 0.000 1.336 10 I HN 0.506 nan 8.210 nan 0.000 0.467 11 S N 3.904 119.613 115.700 0.015 0.000 2.589 11 S HA 0.229 4.699 4.470 -0.000 0.000 0.265 11 S C 1.481 176.095 174.600 0.024 0.000 1.342 11 S CA 0.125 58.337 58.200 0.020 0.000 1.005 11 S CB 1.388 64.591 63.200 0.005 0.000 0.909 11 S HN 0.777 nan 8.310 nan 0.000 0.555 12 G N 0.863 109.682 108.800 0.033 0.000 2.442 12 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.219 12 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.219 12 G C 1.554 176.468 174.900 0.024 0.000 1.141 12 G CA 0.714 45.836 45.100 0.036 0.000 0.763 12 G HN 1.198 nan 8.290 nan 0.000 0.554 13 A N -0.139 122.688 122.820 0.013 0.000 2.076 13 A HA -0.068 4.252 4.320 -0.000 0.000 0.220 13 A C 2.426 180.010 177.584 -0.001 0.000 1.160 13 A CA 1.635 53.675 52.037 0.003 0.000 0.653 13 A CB -0.829 18.168 19.000 -0.005 0.000 0.801 13 A HN 0.437 nan 8.150 nan 0.000 0.455 14 C N -0.998 118.302 119.300 0.000 0.000 2.437 14 C HA 0.073 4.533 4.460 -0.000 0.000 0.283 14 C C 2.106 177.098 174.990 0.004 0.000 1.424 14 C CA 0.763 59.781 59.018 -0.001 0.000 1.782 14 C CB -1.350 26.391 27.740 0.002 0.000 1.833 14 C HN 0.622 nan 8.230 nan 0.000 0.532 15 L N -0.483 120.747 121.223 0.012 0.000 2.616 15 L HA 0.204 4.544 4.340 -0.000 0.000 0.229 15 L C 0.771 177.650 176.870 0.015 0.000 1.110 15 L CA 0.449 55.299 54.840 0.017 0.000 0.884 15 L CB -0.215 41.862 42.059 0.030 0.000 1.115 15 L HN 0.166 nan 8.230 nan 0.000 0.481 16 K N 0.238 120.644 120.400 0.010 0.000 2.270 16 K HA 0.208 4.528 4.320 -0.000 0.000 0.255 16 K C 0.216 176.813 176.600 -0.004 0.000 0.936 16 K CA -0.307 55.986 56.287 0.010 0.000 0.809 16 K CB 2.269 34.779 32.500 0.016 0.000 1.131 16 K HN -0.241 nan 8.250 nan 0.000 0.427 17 Q N 2.398 122.195 119.800 -0.006 0.000 2.274 17 Q HA 0.146 4.486 4.340 -0.000 0.000 0.198 17 Q C -0.404 175.593 176.000 -0.005 0.000 0.955 17 Q CA 1.143 56.936 55.803 -0.015 0.000 0.859 17 Q CB 0.333 29.052 28.738 -0.030 0.000 0.956 17 Q HN 0.601 nan 8.270 nan 0.000 0.516 18 N N -1.303 117.400 118.700 0.005 0.000 2.732 18 N HA 0.195 4.935 4.740 -0.000 0.000 0.259 18 N C -0.947 174.571 175.510 0.014 0.000 1.402 18 N CA -0.284 52.771 53.050 0.008 0.000 0.829 18 N CB 1.321 39.814 38.487 0.011 0.000 1.495 18 N HN -0.145 nan 8.380 nan 0.000 0.511 19 D N -0.558 119.849 120.400 0.011 0.000 2.309 19 D HA -0.091 4.549 4.640 -0.000 0.000 0.212 19 D C 1.397 177.709 176.300 0.020 0.000 0.968 19 D CA 1.088 55.096 54.000 0.012 0.000 0.882 19 D CB -0.109 40.694 40.800 0.005 0.000 0.918 19 D HN 0.556 nan 8.370 nan 0.000 0.503 20 S N -1.302 114.413 115.700 0.024 0.000 2.423 20 S HA 0.007 4.477 4.470 -0.000 0.000 0.231 20 S C 0.886 175.509 174.600 0.038 0.000 1.014 20 S CA 0.133 58.350 58.200 0.030 0.000 0.965 20 S CB 0.262 63.481 63.200 0.032 0.000 0.785 20 S HN -0.074 nan 8.310 nan 0.000 0.495 21 S N 0.572 116.299 115.700 0.044 0.000 2.571 21 S HA 0.494 4.964 4.470 -0.000 0.000 0.284 21 S C 0.865 175.495 174.600 0.051 0.000 1.128 21 S CA -0.698 57.535 58.200 0.054 0.000 0.970 21 S CB 1.767 65.013 63.200 0.077 0.000 1.039 21 S HN 0.458 nan 8.310 nan 0.000 0.485 22 I N 0.218 120.818 120.570 0.051 0.000 2.361 22 I HA 0.173 4.343 4.170 -0.000 0.000 0.251 22 I C 0.036 176.185 176.117 0.053 0.000 1.133 22 I CA 1.427 62.757 61.300 0.051 0.000 1.413 22 I CB -0.116 37.917 38.000 0.056 0.000 1.073 22 I HN 0.391 nan 8.210 nan 0.000 0.424 23 I N 1.666 122.274 120.570 0.063 0.000 2.466 23 I HA 0.295 4.465 4.170 -0.000 0.000 0.289 23 I C -0.888 175.284 176.117 0.093 0.000 1.026 23 I CA -0.557 60.784 61.300 0.068 0.000 1.078 23 I CB 1.954 39.997 38.000 0.072 0.000 1.249 23 I HN 0.051 nan 8.210 nan 0.000 0.429 24 D N 5.682 126.122 120.400 0.067 0.000 2.232 24 D HA 0.151 4.791 4.640 -0.000 0.000 0.242 24 D C 0.796 177.123 176.300 0.045 0.000 1.093 24 D CA -0.407 53.623 54.000 0.051 0.000 0.845 24 D CB 1.389 42.163 40.800 -0.044 0.000 1.124 24 D HN 0.469 nan 8.370 nan 0.000 0.467 25 F N 3.601 123.565 119.950 0.024 0.000 2.186 25 F HA -0.068 4.459 4.527 -0.000 0.000 0.299 25 F C 1.758 177.575 175.800 0.028 0.000 1.090 25 F CA 0.445 58.461 58.000 0.028 0.000 1.307 25 F CB -0.393 38.623 39.000 0.027 0.000 1.019 25 F HN 0.219 nan 8.300 nan 0.000 0.489 26 I N 1.148 121.247 120.570 -0.785 0.000 2.179 26 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 26 I C 2.350 178.350 176.117 -0.195 0.000 1.088 26 I CA 1.535 62.544 61.300 -0.485 0.000 1.357 26 I CB -1.101 36.563 38.000 -0.560 0.000 1.051 26 I HN 0.248 nan 8.210 nan 0.000 0.409 27 K N 0.798 121.098 120.400 -0.168 0.000 2.026 27 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 27 K C 2.213 178.798 176.600 -0.024 0.000 1.048 27 K CA 1.336 57.579 56.287 -0.073 0.000 0.929 27 K CB -0.156 32.310 32.500 -0.057 0.000 0.713 27 K HN 0.247 nan 8.250 nan 0.000 0.439 28 I N 1.399 121.967 120.570 -0.003 0.000 2.439 28 I HA -0.248 3.922 4.170 -0.000 0.000 0.251 28 I C 1.656 177.799 176.117 0.042 0.000 1.139 28 I CA 1.007 62.325 61.300 0.031 0.000 1.438 28 I CB 0.030 38.062 38.000 0.054 0.000 1.085 28 I HN 0.192 nan 8.210 nan 0.000 0.427 29 N N 0.895 119.624 118.700 0.047 0.000 2.188 29 N HA -0.172 4.568 4.740 -0.000 0.000 0.184 29 N C 1.381 176.914 175.510 0.038 0.000 1.018 29 N CA 1.299 54.386 53.050 0.061 0.000 0.858 29 N CB -0.325 38.215 38.487 0.089 0.000 0.989 29 N HN 0.361 nan 8.380 nan 0.000 0.426 30 D N 1.049 121.458 120.400 0.014 0.000 2.097 30 D HA -0.097 4.543 4.640 -0.000 0.000 0.195 30 D C 2.088 178.402 176.300 0.024 0.000 0.989 30 D CA 0.307 54.315 54.000 0.013 0.000 0.827 30 D CB -0.162 40.636 40.800 -0.003 0.000 0.966 30 D HN 0.102 nan 8.370 nan 0.000 0.456 31 L N 0.915 122.153 121.223 0.026 0.000 1.989 31 L HA -0.180 4.160 4.340 -0.000 0.000 0.211 31 L C 2.483 179.373 176.870 0.034 0.000 1.071 31 L CA 1.518 56.379 54.840 0.035 0.000 0.749 31 L CB -1.255 40.825 42.059 0.034 0.000 0.890 31 L HN -0.034 nan 8.230 nan 0.000 0.431 32 A N -0.618 122.223 122.820 0.034 0.000 1.908 32 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 32 A C 2.165 179.769 177.584 0.033 0.000 1.181 32 A CA 1.699 53.756 52.037 0.033 0.000 0.627 32 A CB -0.492 18.532 19.000 0.041 0.000 0.818 32 A HN 0.491 nan 8.150 nan 0.000 0.445 33 E N -0.511 119.710 120.200 0.035 0.000 2.058 33 E HA -0.250 4.099 4.350 -0.000 0.000 0.194 33 E C 2.363 178.980 176.600 0.028 0.000 0.997 33 E CA 1.562 57.981 56.400 0.032 0.000 0.801 33 E CB -0.186 29.532 29.700 0.030 0.000 0.746 33 E HN 0.734 nan 8.360 nan 0.000 0.450 34 Q N 0.110 119.927 119.800 0.028 0.000 2.050 34 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 34 Q C 2.345 178.361 176.000 0.028 0.000 0.980 34 Q CA 1.110 56.929 55.803 0.026 0.000 0.840 34 Q CB -0.135 28.620 28.738 0.029 0.000 0.898 34 Q HN 0.346 nan 8.270 nan 0.000 0.424 35 I N 0.937 121.525 120.570 0.029 0.000 2.226 35 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 35 I C 2.548 178.683 176.117 0.030 0.000 1.100 35 I CA 1.109 62.426 61.300 0.029 0.000 1.374 35 I CB -0.347 37.667 38.000 0.023 0.000 1.057 35 I HN 0.281 nan 8.210 nan 0.000 0.413 36 E N 1.569 121.784 120.200 0.027 0.000 2.049 36 E HA -0.296 4.054 4.350 -0.000 0.000 0.198 36 E C 2.155 178.771 176.600 0.027 0.000 1.007 36 E CA 1.720 58.134 56.400 0.024 0.000 0.809 36 E CB 0.050 29.765 29.700 0.024 0.000 0.749 36 E HN 0.443 nan 8.360 nan 0.000 0.450 37 K N 0.050 120.468 120.400 0.030 0.000 2.057 37 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 37 K C 2.262 178.893 176.600 0.052 0.000 1.050 37 K CA 1.321 57.626 56.287 0.031 0.000 0.935 37 K CB -0.123 32.394 32.500 0.027 0.000 0.715 37 K HN 0.180 nan 8.250 nan 0.000 0.439 38 I N 1.142 121.755 120.570 0.072 0.000 2.286 38 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 38 I C 2.283 178.501 176.117 0.167 0.000 1.115 38 I CA 1.247 62.635 61.300 0.146 0.000 1.392 38 I CB -0.296 37.762 38.000 0.097 0.000 1.065 38 I HN 0.192 nan 8.210 nan 0.000 0.418 39 S N 0.369 116.123 115.700 0.090 0.000 2.500 39 S HA -0.145 4.325 4.470 -0.000 0.000 0.239 39 S C 1.806 176.426 174.600 0.034 0.000 0.989 39 S CA 0.767 59.007 58.200 0.067 0.000 0.951 39 S CB -0.341 62.879 63.200 0.034 0.000 0.759 39 S HN 0.414 nan 8.310 nan 0.000 0.523 40 K N 0.489 120.900 120.400 0.018 0.000 2.228 40 K HA 0.169 4.489 4.320 -0.000 0.000 0.202 40 K C 1.796 178.352 176.600 -0.074 0.000 1.051 40 K CA 0.842 57.117 56.287 -0.020 0.000 0.960 40 K CB 0.050 32.540 32.500 -0.017 0.000 0.743 40 K HN 0.196 nan 8.250 nan 0.000 0.458 41 K N -1.184 119.144 120.400 -0.120 0.000 2.367 41 K HA 0.177 4.497 4.320 -0.000 0.000 0.195 41 K C -0.635 175.609 176.600 -0.594 0.000 1.060 41 K CA 0.310 56.369 56.287 -0.381 0.000 1.022 41 K CB 0.684 32.864 32.500 -0.534 0.000 0.894 41 K HN -0.034 nan 8.250 nan 0.000 0.540 42 Y N -0.479 119.814 120.300 -0.011 0.000 2.545 42 Y HA 0.394 4.944 4.550 0.000 0.000 0.348 42 Y C -0.284 175.614 175.900 -0.004 0.000 1.002 42 Y CA -1.495 56.601 58.100 -0.007 0.000 1.039 42 Y CB 1.314 39.767 38.460 -0.010 0.000 1.271 42 Y HN -0.293 nan 8.280 nan 0.000 0.467 43 I N 3.611 124.284 120.570 0.172 0.000 2.322 43 I HA 0.160 4.330 4.170 -0.000 0.000 0.292 43 I C -0.433 175.748 176.117 0.108 0.000 1.060 43 I CA -0.338 61.023 61.300 0.103 0.000 1.309 43 I CB 0.351 38.399 38.000 0.079 0.000 1.415 43 I HN 0.271 nan 8.210 nan 0.000 0.492 44 V N 6.485 126.444 119.914 0.075 0.000 2.370 44 V HA 0.319 4.439 4.120 -0.000 0.000 0.279 44 V C 0.402 176.521 176.094 0.042 0.000 1.029 44 V CA -0.380 61.955 62.300 0.058 0.000 0.870 44 V CB 1.597 33.447 31.823 0.043 0.000 0.984 44 V HN 0.753 nan 8.190 nan 0.000 0.451 45 S N 5.853 121.604 115.700 0.085 0.000 2.449 45 S HA 0.674 5.144 4.470 -0.000 0.000 0.310 45 S C -0.382 174.298 174.600 0.133 0.000 1.096 45 S CA -0.360 57.924 58.200 0.140 0.000 1.095 45 S CB 1.111 64.529 63.200 0.363 0.000 1.007 45 S HN 0.532 nan 8.310 nan 0.000 0.474 46 I N 3.032 123.653 120.570 0.086 0.000 2.354 46 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 46 I C -0.749 175.468 176.117 0.166 0.000 0.989 46 I CA -0.673 60.684 61.300 0.094 0.000 1.188 46 I CB 1.568 39.588 38.000 0.034 0.000 1.342 46 I HN 0.253 nan 8.210 nan 0.000 0.457 47 V N 7.698 127.706 119.914 0.157 0.000 2.334 47 V HA 0.410 4.530 4.120 -0.000 0.000 0.281 47 V C -0.018 176.137 176.094 0.103 0.000 1.016 47 V CA -0.505 61.889 62.300 0.156 0.000 0.832 47 V CB 1.342 33.240 31.823 0.126 0.000 0.999 47 V HN 0.480 nan 8.190 nan 0.000 0.439 48 L N 3.954 125.235 121.223 0.096 0.000 2.322 48 L HA 0.786 5.126 4.340 -0.000 0.000 0.279 48 L C 0.988 177.901 176.870 0.071 0.000 1.036 48 L CA -0.099 54.784 54.840 0.072 0.000 0.807 48 L CB 1.629 43.726 42.059 0.063 0.000 1.226 48 L HN 0.729 nan 8.230 nan 0.000 0.433 49 G N 0.218 109.057 108.800 0.063 0.000 2.535 49 G HA2 0.486 4.446 3.960 -0.000 0.000 0.303 49 G HA3 0.486 4.446 3.960 -0.000 0.000 0.303 49 G C 0.371 175.314 174.900 0.072 0.000 1.237 49 G CA -0.056 45.086 45.100 0.068 0.000 0.986 49 G HN 0.749 nan 8.290 nan 0.000 0.494 50 G N -1.510 107.344 108.800 0.090 0.000 3.839 50 G HA2 0.371 4.331 3.960 -0.000 0.000 0.286 50 G HA3 0.371 4.331 3.960 -0.000 0.000 0.286 50 G C 1.174 176.149 174.900 0.125 0.000 1.005 50 G CA 0.967 46.132 45.100 0.108 0.000 0.824 50 G HN 0.970 nan 8.290 nan 0.000 0.489 51 G N 2.137 110.990 108.800 0.089 0.000 2.479 51 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.220 51 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.220 51 G C 1.623 176.550 174.900 0.045 0.000 1.115 51 G CA 1.248 46.384 45.100 0.059 0.000 0.757 51 G HN 0.535 nan 8.290 nan 0.000 0.560 52 N N 0.583 119.314 118.700 0.053 0.000 2.381 52 N HA -0.014 4.726 4.740 -0.000 0.000 0.182 52 N C 1.800 177.347 175.510 0.062 0.000 1.025 52 N CA 1.003 54.080 53.050 0.045 0.000 0.888 52 N CB -0.117 38.396 38.487 0.044 0.000 0.965 52 N HN 0.467 nan 8.380 nan 0.000 0.438 53 I N -2.477 118.154 120.570 0.102 0.000 3.565 53 I HA 0.221 4.391 4.170 -0.000 0.000 0.287 53 I C 0.294 176.554 176.117 0.238 0.000 1.193 53 I CA -0.046 61.341 61.300 0.145 0.000 1.402 53 I CB 0.598 38.684 38.000 0.145 0.000 1.284 53 I HN 0.077 nan 8.210 nan 0.000 0.454 54 W N 2.935 124.239 121.300 0.006 0.000 2.998 54 W HA 0.495 5.155 4.660 -0.000 0.000 0.335 54 W C -1.213 175.307 176.519 0.002 0.000 1.110 54 W CA -0.518 56.829 57.345 0.003 0.000 1.230 54 W CB 1.967 31.428 29.460 0.002 0.000 1.405 54 W HN -0.179 nan 8.180 nan 0.000 0.493 55 R N 1.604 121.696 120.500 -0.680 0.000 2.867 55 R HA 0.364 4.704 4.340 -0.000 0.000 0.268 55 R C 0.899 176.869 176.300 -0.550 0.000 1.014 55 R CA -0.270 55.574 56.100 -0.427 0.000 0.946 55 R CB 1.278 31.407 30.300 -0.286 0.000 1.208 55 R HN 0.739 nan 8.270 nan 0.000 0.477 56 G N 0.267 108.930 108.800 -0.230 0.000 2.432 56 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.219 56 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.219 56 G C 1.297 176.088 174.900 -0.183 0.000 1.135 56 G CA 1.268 46.282 45.100 -0.144 0.000 0.767 56 G HN 0.616 nan 8.290 nan 0.000 0.550 57 S N 0.729 116.305 115.700 -0.208 0.000 2.383 57 S HA -0.037 4.433 4.470 -0.000 0.000 0.227 57 S C 2.305 176.769 174.600 -0.226 0.000 1.026 57 S CA 1.085 59.180 58.200 -0.175 0.000 0.981 57 S CB -0.371 62.743 63.200 -0.144 0.000 0.818 57 S HN 0.394 nan 8.310 nan 0.000 0.472 58 I N 2.303 122.634 120.570 -0.398 0.000 2.315 58 I HA -0.054 4.116 4.170 -0.000 0.000 0.248 58 I C 3.079 178.994 176.117 -0.336 0.000 1.117 58 I CA 0.930 61.957 61.300 -0.456 0.000 1.404 58 I CB -0.826 36.699 38.000 -0.792 0.000 1.071 58 I HN 0.397 nan 8.210 nan 0.000 0.419 59 A N 1.213 123.843 122.820 -0.317 0.000 1.908 59 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 59 A C 2.398 179.994 177.584 0.020 0.000 1.181 59 A CA 1.559 53.615 52.037 0.032 0.000 0.627 59 A CB -0.402 18.685 19.000 0.146 0.000 0.818 59 A HN 0.242 nan 8.150 nan 0.000 0.445 60 K N -0.269 120.111 120.400 -0.034 0.000 2.026 60 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 60 K C 1.897 178.488 176.600 -0.014 0.000 1.048 60 K CA 1.655 57.932 56.287 -0.018 0.000 0.929 60 K CB -0.343 32.138 32.500 -0.032 0.000 0.713 60 K HN 0.686 nan 8.250 nan 0.000 0.439 61 E N 0.589 120.766 120.200 -0.037 0.000 2.118 61 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 61 E C 1.737 178.339 176.600 0.002 0.000 0.992 61 E CA 0.850 57.234 56.400 -0.026 0.000 0.804 61 E CB -0.050 29.621 29.700 -0.049 0.000 0.741 61 E HN 0.211 nan 8.360 nan 0.000 0.458 62 L N 0.539 121.775 121.223 0.023 0.000 2.611 62 L HA 0.049 4.389 4.340 -0.000 0.000 0.229 62 L C 0.074 176.980 176.870 0.059 0.000 1.137 62 L CA -0.174 54.702 54.840 0.060 0.000 0.901 62 L CB -0.033 42.100 42.059 0.124 0.000 1.098 62 L HN 0.047 nan 8.230 nan 0.000 0.456 63 D N 0.990 121.416 120.400 0.043 0.000 2.697 63 D HA -0.269 4.371 4.640 -0.000 0.000 0.238 63 D C 0.056 176.388 176.300 0.053 0.000 1.152 63 D CA 0.782 54.806 54.000 0.039 0.000 0.666 63 D CB -0.471 40.347 40.800 0.030 0.000 1.037 63 D HN 0.198 nan 8.370 nan 0.000 0.423 64 M N 1.467 121.111 119.600 0.073 0.000 2.129 64 M HA 0.175 4.655 4.480 -0.000 0.000 0.348 64 M C 0.120 176.462 176.300 0.070 0.000 1.116 64 M CA -0.781 54.572 55.300 0.090 0.000 1.022 64 M CB 0.785 33.486 32.600 0.168 0.000 1.599 64 M HN 0.204 nan 8.290 nan 0.000 0.449 65 D N 3.506 123.936 120.400 0.050 0.000 2.361 65 D HA -0.021 4.619 4.640 -0.000 0.000 0.239 65 D C 0.543 176.856 176.300 0.021 0.000 1.200 65 D CA -0.229 53.795 54.000 0.041 0.000 0.915 65 D CB 0.943 41.768 40.800 0.042 0.000 1.170 65 D HN 0.657 nan 8.370 nan 0.000 0.444 66 R N 1.493 121.990 120.500 -0.006 0.000 2.081 66 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 66 R C 1.658 177.863 176.300 -0.157 0.000 1.131 66 R CA 1.540 57.566 56.100 -0.123 0.000 0.960 66 R CB -0.609 29.524 30.300 -0.278 0.000 0.856 66 R HN 0.485 nan 8.270 nan 0.000 0.436 67 N N 0.265 118.922 118.700 -0.071 0.000 2.061 67 N HA -0.192 4.548 4.740 -0.000 0.000 0.193 67 N C 1.466 176.943 175.510 -0.056 0.000 1.030 67 N CA 1.559 54.587 53.050 -0.036 0.000 0.856 67 N CB -0.446 38.057 38.487 0.026 0.000 1.023 67 N HN 0.220 nan 8.380 nan 0.000 0.424 68 L N 0.642 121.839 121.223 -0.043 0.000 2.072 68 L HA 0.138 4.478 4.340 -0.000 0.000 0.205 68 L C 2.024 178.838 176.870 -0.093 0.000 1.079 68 L CA 1.370 56.171 54.840 -0.066 0.000 0.752 68 L CB -1.004 41.030 42.059 -0.041 0.000 0.906 68 L HN 0.125 nan 8.230 nan 0.000 0.436 69 A N -0.532 122.281 122.820 -0.012 0.000 1.883 69 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 69 A C 1.990 179.583 177.584 0.014 0.000 1.186 69 A CA 2.034 54.131 52.037 0.101 0.000 0.624 69 A CB -0.908 18.219 19.000 0.212 0.000 0.822 69 A HN 0.529 nan 8.150 nan 0.000 0.444 70 D N -0.353 120.030 120.400 -0.028 0.000 2.219 70 D HA -0.109 4.531 4.640 -0.000 0.000 0.205 70 D C 1.695 177.947 176.300 -0.080 0.000 0.970 70 D CA 1.099 55.081 54.000 -0.029 0.000 0.851 70 D CB -0.571 40.202 40.800 -0.045 0.000 0.943 70 D HN 0.653 nan 8.370 nan 0.000 0.488 71 N N -0.153 118.470 118.700 -0.128 0.000 2.188 71 N HA -0.092 4.648 4.740 -0.000 0.000 0.184 71 N C 1.842 177.202 175.510 -0.250 0.000 1.018 71 N CA 0.630 53.587 53.050 -0.156 0.000 0.858 71 N CB 0.061 38.461 38.487 -0.146 0.000 0.989 71 N HN 0.053 nan 8.380 nan 0.000 0.426 72 M N 0.341 119.678 119.600 -0.438 0.000 2.080 72 M HA -0.067 4.413 4.480 -0.000 0.000 0.260 72 M C 2.433 178.393 176.300 -0.567 0.000 1.068 72 M CA 1.275 56.123 55.300 -0.752 0.000 1.109 72 M CB -1.533 30.041 32.600 -1.709 0.000 1.342 72 M HN 0.209 nan 8.290 nan 0.000 0.405 73 G N 0.009 108.572 108.800 -0.395 0.000 2.442 73 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.219 73 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.219 73 G C 1.617 176.502 174.900 -0.025 0.000 1.141 73 G CA 0.712 45.785 45.100 -0.045 0.000 0.763 73 G HN 0.391 nan 8.290 nan 0.000 0.554 74 M N -0.730 118.835 119.600 -0.059 0.000 2.175 74 M HA 0.100 4.580 4.480 -0.000 0.000 0.264 74 M C 2.488 178.766 176.300 -0.038 0.000 1.063 74 M CA 1.091 56.374 55.300 -0.028 0.000 1.119 74 M CB -0.166 32.416 32.600 -0.030 0.000 1.377 74 M HN 0.270 nan 8.290 nan 0.000 0.415 75 M N 0.746 120.297 119.600 -0.082 0.000 2.229 75 M HA 0.011 4.491 4.480 -0.000 0.000 0.264 75 M C 2.157 178.435 176.300 -0.036 0.000 1.063 75 M CA 1.696 56.954 55.300 -0.069 0.000 1.114 75 M CB -0.596 31.941 32.600 -0.106 0.000 1.387 75 M HN 0.198 nan 8.290 nan 0.000 0.420 76 A N -0.654 122.148 122.820 -0.030 0.000 1.908 76 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 76 A C 2.261 179.869 177.584 0.040 0.000 1.181 76 A CA 2.579 54.634 52.037 0.029 0.000 0.627 76 A CB -1.693 17.361 19.000 0.090 0.000 0.818 76 A HN 0.683 nan 8.150 nan 0.000 0.445 77 T N -1.464 113.112 114.554 0.037 0.000 2.867 77 T HA -0.062 4.288 4.350 -0.000 0.000 0.268 77 T C 1.806 176.527 174.700 0.035 0.000 1.057 77 T CA 1.379 63.506 62.100 0.045 0.000 1.136 77 T CB -0.625 68.275 68.868 0.052 0.000 0.874 77 T HN 0.389 nan 8.240 nan 0.000 0.466 78 I N 0.779 121.362 120.570 0.022 0.000 2.226 78 I HA -0.071 4.099 4.170 -0.000 0.000 0.245 78 I C 2.553 178.679 176.117 0.016 0.000 1.100 78 I CA 1.310 62.620 61.300 0.016 0.000 1.374 78 I CB -0.487 37.515 38.000 0.003 0.000 1.057 78 I HN 0.217 nan 8.210 nan 0.000 0.413 79 I N 1.060 121.639 120.570 0.016 0.000 2.127 79 I HA -0.328 3.842 4.170 -0.000 0.000 0.241 79 I C 2.304 178.437 176.117 0.027 0.000 1.075 79 I CA 1.500 62.812 61.300 0.020 0.000 1.334 79 I CB -0.562 37.453 38.000 0.025 0.000 1.040 79 I HN 0.293 nan 8.210 nan 0.000 0.405 80 N N 1.088 119.808 118.700 0.034 0.000 2.104 80 N HA -0.134 4.606 4.740 -0.000 0.000 0.190 80 N C 1.890 177.418 175.510 0.029 0.000 1.024 80 N CA 1.642 54.714 53.050 0.037 0.000 0.853 80 N CB -0.833 37.680 38.487 0.044 0.000 1.008 80 N HN 0.452 nan 8.380 nan 0.000 0.424 81 G N 1.029 109.845 108.800 0.026 0.000 2.418 81 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.217 81 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.217 81 G C 1.638 176.542 174.900 0.006 0.000 1.158 81 G CA 0.364 45.474 45.100 0.016 0.000 0.771 81 G HN 0.248 nan 8.290 nan 0.000 0.545 82 L N 0.442 121.670 121.223 0.008 0.000 2.156 82 L HA 0.054 4.394 4.340 -0.000 0.000 0.208 82 L C 3.353 180.223 176.870 0.001 0.000 1.095 82 L CA 0.730 55.571 54.840 0.002 0.000 0.770 82 L CB -0.302 41.760 42.059 0.004 0.000 0.914 82 L HN 0.309 nan 8.230 nan 0.000 0.439 83 A N -0.001 122.827 122.820 0.014 0.000 1.898 83 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 83 A C 2.262 179.857 177.584 0.017 0.000 1.181 83 A CA 1.236 53.287 52.037 0.023 0.000 0.620 83 A CB -0.620 18.403 19.000 0.039 0.000 0.819 83 A HN 0.330 nan 8.150 nan 0.000 0.442 84 L N -0.288 120.943 121.223 0.014 0.000 2.093 84 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 84 L C 2.393 179.254 176.870 -0.015 0.000 1.085 84 L CA 2.375 57.220 54.840 0.008 0.000 0.755 84 L CB -0.695 41.370 42.059 0.012 0.000 0.904 84 L HN 0.663 nan 8.230 nan 0.000 0.435 85 E N 0.153 120.337 120.200 -0.027 0.000 2.085 85 E HA -0.324 4.026 4.350 -0.000 0.000 0.194 85 E C 1.830 178.378 176.600 -0.088 0.000 0.994 85 E CA 1.808 58.178 56.400 -0.050 0.000 0.801 85 E CB -0.032 29.642 29.700 -0.042 0.000 0.743 85 E HN 0.524 nan 8.360 nan 0.000 0.453 86 N N 0.281 118.925 118.700 -0.094 0.000 2.069 86 N HA -0.189 4.551 4.740 -0.000 0.000 0.191 86 N C 1.674 177.034 175.510 -0.249 0.000 1.031 86 N CA 2.071 55.007 53.050 -0.189 0.000 0.852 86 N CB -0.326 38.105 38.487 -0.092 0.000 1.018 86 N HN 0.225 nan 8.380 nan 0.000 0.423 87 A N 0.221 123.005 122.820 -0.061 0.000 1.933 87 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 87 A C 2.323 179.911 177.584 0.006 0.000 1.175 87 A CA 1.099 53.153 52.037 0.029 0.000 0.628 87 A CB -0.748 18.288 19.000 0.060 0.000 0.814 87 A HN 0.398 nan 8.150 nan 0.000 0.444 88 L N -0.535 120.668 121.223 -0.032 0.000 2.179 88 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 88 L C 2.166 179.009 176.870 -0.044 0.000 1.096 88 L CA 0.688 55.514 54.840 -0.023 0.000 0.779 88 L CB -0.466 41.577 42.059 -0.027 0.000 0.922 88 L HN 0.337 nan 8.230 nan 0.000 0.443 89 N N -0.637 117.992 118.700 -0.118 0.000 2.166 89 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 89 N C 1.735 177.202 175.510 -0.072 0.000 1.019 89 N CA 1.129 54.099 53.050 -0.133 0.000 0.856 89 N CB -0.325 38.035 38.487 -0.212 0.000 0.993 89 N HN 0.356 nan 8.380 nan 0.000 0.426 90 H N 0.174 119.252 119.070 0.013 0.000 2.521 90 H HA 0.099 4.655 4.556 0.000 0.000 0.286 90 H C 1.400 176.736 175.328 0.014 0.000 1.034 90 H CA 0.501 56.557 56.048 0.014 0.000 1.278 90 H CB 0.030 29.804 29.762 0.019 0.000 1.386 90 H HN 0.215 nan 8.280 nan 0.000 0.567 91 L N 0.150 121.437 121.223 0.108 0.000 2.700 91 L HA 0.082 4.422 4.340 -0.000 0.000 0.234 91 L C 0.253 177.147 176.870 0.041 0.000 1.156 91 L CA -0.102 54.778 54.840 0.067 0.000 0.946 91 L CB 0.095 42.186 42.059 0.053 0.000 1.216 91 L HN 0.069 nan 8.230 nan 0.000 0.493 92 N N -0.386 118.335 118.700 0.036 0.000 2.741 92 N HA -0.142 4.598 4.740 -0.000 0.000 0.250 92 N C -0.237 175.276 175.510 0.005 0.000 1.115 92 N CA 0.493 53.555 53.050 0.019 0.000 0.724 92 N CB -1.579 36.921 38.487 0.022 0.000 1.090 92 N HN 0.078 nan 8.380 nan 0.000 0.558 93 V N 1.079 120.993 119.914 -0.000 0.000 2.488 93 V HA 0.135 4.255 4.120 -0.000 0.000 0.277 93 V C 1.005 177.086 176.094 -0.022 0.000 1.046 93 V CA -0.757 61.538 62.300 -0.009 0.000 0.986 93 V CB 1.401 33.220 31.823 -0.007 0.000 0.989 93 V HN 0.190 nan 8.190 nan 0.000 0.475 94 N N 3.476 122.162 118.700 -0.024 0.000 2.438 94 N HA 0.123 4.863 4.740 -0.000 0.000 0.267 94 N C -0.283 175.198 175.510 -0.050 0.000 1.222 94 N CA 0.516 53.545 53.050 -0.035 0.000 0.930 94 N CB 0.762 39.230 38.487 -0.032 0.000 1.083 94 N HN 0.886 nan 8.380 nan 0.000 0.476 95 T N 3.109 117.625 114.554 -0.063 0.000 2.900 95 T HA 0.646 4.996 4.350 -0.000 0.000 0.303 95 T C -1.140 173.497 174.700 -0.105 0.000 1.142 95 T CA -0.726 61.325 62.100 -0.082 0.000 1.007 95 T CB 0.681 69.508 68.868 -0.069 0.000 1.156 95 T HN 0.393 nan 8.240 nan 0.000 0.490 96 I N 3.331 123.817 120.570 -0.139 0.000 2.656 96 I HA 0.647 4.817 4.170 -0.000 0.000 0.292 96 I C -1.273 174.748 176.117 -0.160 0.000 1.144 96 I CA -0.926 60.273 61.300 -0.168 0.000 1.038 96 I CB 2.043 39.891 38.000 -0.253 0.000 1.244 96 I HN 0.458 nan 8.210 nan 0.000 0.420 97 V N 7.954 127.823 119.914 -0.075 0.000 2.385 97 V HA 0.347 4.467 4.120 -0.000 0.000 0.269 97 V C -0.087 176.001 176.094 -0.011 0.000 1.043 97 V CA -0.295 61.976 62.300 -0.049 0.000 0.906 97 V CB 1.024 32.854 31.823 0.012 0.000 0.995 97 V HN 0.451 nan 8.190 nan 0.000 0.467 98 L N 4.620 125.800 121.223 -0.071 0.000 2.298 98 L HA 0.531 4.871 4.340 -0.000 0.000 0.284 98 L C 0.186 177.148 176.870 0.153 0.000 1.013 98 L CA 0.030 54.898 54.840 0.046 0.000 0.824 98 L CB 1.817 43.890 42.059 0.023 0.000 1.221 98 L HN 0.638 nan 8.230 nan 0.000 0.418 99 S N 1.529 117.307 115.700 0.129 0.000 2.509 99 S HA 0.571 5.041 4.470 -0.000 0.000 0.297 99 S C 0.900 175.558 174.600 0.097 0.000 1.118 99 S CA -0.094 58.169 58.200 0.106 0.000 1.074 99 S CB 1.880 65.116 63.200 0.061 0.000 1.038 99 S HN 0.688 nan 8.310 nan 0.000 0.498 100 A N 4.597 127.464 122.820 0.078 0.000 2.066 100 A HA 0.294 4.614 4.320 -0.000 0.000 0.218 100 A C 0.644 178.249 177.584 0.036 0.000 1.157 100 A CA 0.706 52.773 52.037 0.050 0.000 0.670 100 A CB -0.371 18.645 19.000 0.027 0.000 0.804 100 A HN 0.778 nan 8.150 nan 0.000 0.453 101 I N 0.047 120.631 120.570 0.023 0.000 2.378 101 I HA 0.176 4.346 4.170 -0.000 0.000 0.291 101 I C 0.136 176.255 176.117 0.003 0.000 0.992 101 I CA -0.636 60.664 61.300 0.001 0.000 1.154 101 I CB 1.749 39.737 38.000 -0.020 0.000 1.315 101 I HN 0.068 nan 8.210 nan 0.000 0.448 102 K N 5.590 125.989 120.400 -0.002 0.000 2.447 102 K HA 0.141 4.461 4.320 -0.000 0.000 0.281 102 K C -0.768 175.821 176.600 -0.019 0.000 1.031 102 K CA 0.169 56.452 56.287 -0.006 0.000 1.019 102 K CB 0.466 32.962 32.500 -0.006 0.000 0.918 102 K HN 0.713 nan 8.250 nan 0.000 0.476 103 C N 6.218 125.503 119.300 -0.024 0.000 3.166 103 C HA 0.158 4.618 4.460 -0.000 0.000 0.277 103 C C 0.394 175.353 174.990 -0.051 0.000 0.984 103 C CA -0.822 58.175 59.018 -0.034 0.000 1.142 103 C CB -0.644 27.078 27.740 -0.030 0.000 1.721 103 C HN 0.976 nan 8.230 nan 0.000 0.628 104 D N 1.009 121.374 120.400 -0.059 0.000 2.221 104 D HA -0.120 4.520 4.640 -0.000 0.000 0.204 104 D C 1.828 178.066 176.300 -0.103 0.000 0.982 104 D CA 1.238 55.183 54.000 -0.092 0.000 0.857 104 D CB 0.261 41.017 40.800 -0.074 0.000 0.934 104 D HN 0.684 nan 8.370 nan 0.000 0.475 105 K N -0.168 120.189 120.400 -0.070 0.000 2.365 105 K HA 0.034 4.354 4.320 -0.000 0.000 0.199 105 K C 1.775 178.338 176.600 -0.061 0.000 1.045 105 K CA 0.445 56.696 56.287 -0.061 0.000 0.962 105 K CB 0.396 32.871 32.500 -0.042 0.000 0.759 105 K HN 0.231 nan 8.250 nan 0.000 0.469 106 L N -0.526 120.659 121.223 -0.063 0.000 2.600 106 L HA 0.121 4.461 4.340 -0.000 0.000 0.213 106 L C 0.496 177.336 176.870 -0.050 0.000 1.045 106 L CA -0.178 54.634 54.840 -0.047 0.000 0.863 106 L CB 0.779 42.820 42.059 -0.030 0.000 1.189 106 L HN -0.136 nan 8.230 nan 0.000 0.484 107 V N -3.999 115.875 119.914 -0.067 0.000 3.159 107 V HA 0.511 4.631 4.120 -0.000 0.000 0.308 107 V C -1.016 175.018 176.094 -0.101 0.000 1.190 107 V CA -0.998 61.282 62.300 -0.032 0.000 1.037 107 V CB 1.702 33.535 31.823 0.016 0.000 1.060 107 V HN 0.047 nan 8.190 nan 0.000 0.437 108 H N 0.295 119.359 119.070 -0.010 0.000 2.505 108 H HA 0.575 5.131 4.556 -0.000 0.000 0.355 108 H C -0.115 175.220 175.328 0.012 0.000 1.179 108 H CA 0.083 56.130 56.048 -0.003 0.000 1.343 108 H CB 1.001 30.758 29.762 -0.010 0.000 1.501 108 H HN 0.889 nan 8.280 nan 0.000 0.569 109 E N 0.957 121.239 120.200 0.137 0.000 2.283 109 E HA 0.192 4.542 4.350 -0.000 0.000 0.278 109 E C -0.448 176.222 176.600 0.117 0.000 1.027 109 E CA -0.758 55.700 56.400 0.097 0.000 0.843 109 E CB 0.639 30.377 29.700 0.064 0.000 1.062 109 E HN 0.703 nan 8.360 nan 0.000 0.401 110 S N 2.801 118.577 115.700 0.127 0.000 2.565 110 S HA 0.433 4.903 4.470 -0.000 0.000 0.276 110 S C -0.236 174.422 174.600 0.097 0.000 1.326 110 S CA -0.324 57.969 58.200 0.155 0.000 1.045 110 S CB 1.110 64.442 63.200 0.220 0.000 0.918 110 S HN 0.515 nan 8.310 nan 0.000 0.505 111 S N 1.105 116.860 115.700 0.090 0.000 2.611 111 S HA 0.687 5.157 4.470 -0.000 0.000 0.268 111 S C 0.697 175.327 174.600 0.050 0.000 1.156 111 S CA -0.506 57.727 58.200 0.055 0.000 0.817 111 S CB 0.603 63.831 63.200 0.048 0.000 1.122 111 S HN 1.437 nan 8.310 nan 0.000 0.466 112 A N 1.890 124.727 122.820 0.029 0.000 1.892 112 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 112 A C 1.930 179.532 177.584 0.031 0.000 1.188 112 A CA 2.189 54.241 52.037 0.024 0.000 0.631 112 A CB -1.410 17.597 19.000 0.012 0.000 0.822 112 A HN 0.802 nan 8.150 nan 0.000 0.447 113 N N 0.442 119.159 118.700 0.029 0.000 2.084 113 N HA -0.124 4.616 4.740 -0.000 0.000 0.190 113 N C 1.382 176.910 175.510 0.030 0.000 1.030 113 N CA 1.548 54.614 53.050 0.027 0.000 0.849 113 N CB -0.573 37.928 38.487 0.024 0.000 1.012 113 N HN 0.490 nan 8.380 nan 0.000 0.423 114 N N 0.865 119.590 118.700 0.041 0.000 2.270 114 N HA 0.029 4.769 4.740 -0.000 0.000 0.181 114 N C 1.878 177.411 175.510 0.040 0.000 1.016 114 N CA 0.321 53.392 53.050 0.036 0.000 0.870 114 N CB -0.142 38.376 38.487 0.050 0.000 0.979 114 N HN 0.318 nan 8.380 nan 0.000 0.431 115 I N 1.055 121.672 120.570 0.078 0.000 2.202 115 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 115 I C 2.421 178.576 176.117 0.063 0.000 1.091 115 I CA 0.981 62.346 61.300 0.109 0.000 1.368 115 I CB -0.158 37.939 38.000 0.163 0.000 1.058 115 I HN 0.107 nan 8.210 nan 0.000 0.410 116 K N 1.463 121.890 120.400 0.046 0.000 2.044 116 K HA -0.285 4.035 4.320 -0.000 0.000 0.210 116 K C 2.246 178.856 176.600 0.016 0.000 1.049 116 K CA 1.814 58.119 56.287 0.029 0.000 0.927 116 K CB -0.097 32.417 32.500 0.023 0.000 0.713 116 K HN 0.120 nan 8.250 nan 0.000 0.443 117 K N -0.157 120.249 120.400 0.010 0.000 2.097 117 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 117 K C 1.939 178.528 176.600 -0.019 0.000 1.049 117 K CA 1.196 57.480 56.287 -0.005 0.000 0.933 117 K CB -0.133 32.362 32.500 -0.008 0.000 0.717 117 K HN 0.253 nan 8.250 nan 0.000 0.442 118 A N 1.028 123.834 122.820 -0.023 0.000 1.930 118 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 118 A C 2.010 179.580 177.584 -0.024 0.000 1.175 118 A CA 1.077 53.087 52.037 -0.045 0.000 0.627 118 A CB -0.389 18.570 19.000 -0.069 0.000 0.815 118 A HN 0.304 nan 8.150 nan 0.000 0.443 119 I N -0.893 119.678 120.570 0.002 0.000 2.252 119 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 119 I C 2.488 178.607 176.117 0.004 0.000 1.102 119 I CA 1.499 62.807 61.300 0.012 0.000 1.385 119 I CB -0.280 37.738 38.000 0.030 0.000 1.064 119 I HN 0.311 nan 8.210 nan 0.000 0.414 120 E N 1.091 121.292 120.200 0.001 0.000 2.085 120 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 120 E C 1.942 178.537 176.600 -0.009 0.000 0.994 120 E CA 1.333 57.732 56.400 -0.003 0.000 0.801 120 E CB 0.031 29.730 29.700 -0.003 0.000 0.743 120 E HN 0.309 nan 8.360 nan 0.000 0.453 121 K N 0.275 120.665 120.400 -0.016 0.000 2.504 121 K HA -0.039 4.281 4.320 -0.000 0.000 0.195 121 K C -0.287 176.300 176.600 -0.022 0.000 1.036 121 K CA 0.527 56.801 56.287 -0.022 0.000 0.984 121 K CB 0.114 32.594 32.500 -0.034 0.000 0.788 121 K HN 0.133 nan 8.250 nan 0.000 0.488 122 E N 1.050 121.240 120.200 -0.017 0.000 2.360 122 E HA -0.244 4.106 4.350 -0.000 0.000 0.238 122 E C -0.789 175.798 176.600 -0.022 0.000 1.186 122 E CA 0.310 56.702 56.400 -0.013 0.000 0.719 122 E CB -1.390 28.304 29.700 -0.009 0.000 1.236 122 E HN 0.436 nan 8.360 nan 0.000 0.386 123 Q N -0.075 119.703 119.800 -0.038 0.000 2.354 123 Q HA 0.351 4.691 4.340 -0.000 0.000 0.244 123 Q C 0.072 176.036 176.000 -0.060 0.000 0.969 123 Q CA -0.408 55.361 55.803 -0.056 0.000 0.885 123 Q CB 1.427 30.114 28.738 -0.085 0.000 1.241 123 Q HN 0.035 nan 8.270 nan 0.000 0.461 124 V N 3.415 123.291 119.914 -0.063 0.000 2.470 124 V HA 0.060 4.180 4.120 -0.000 0.000 0.276 124 V C 0.078 176.087 176.094 -0.140 0.000 1.040 124 V CA 0.388 62.645 62.300 -0.071 0.000 1.008 124 V CB 0.386 32.181 31.823 -0.047 0.000 0.990 124 V HN 0.722 nan 8.190 nan 0.000 0.477 125 M N 6.605 126.085 119.600 -0.200 0.000 2.080 125 M HA 0.476 4.956 4.480 -0.000 0.000 0.350 125 M C -0.632 175.375 176.300 -0.489 0.000 1.173 125 M CA -0.023 55.017 55.300 -0.434 0.000 1.052 125 M CB 0.935 33.173 32.600 -0.603 0.000 1.577 125 M HN 0.448 nan 8.290 nan 0.000 0.455 126 I N 4.185 124.507 120.570 -0.413 0.000 2.306 126 I HA 0.290 4.460 4.170 -0.000 0.000 0.288 126 I C -0.797 175.153 176.117 -0.278 0.000 1.036 126 I CA -0.245 60.904 61.300 -0.252 0.000 1.221 126 I CB 0.255 38.187 38.000 -0.114 0.000 1.385 126 I HN 0.515 nan 8.210 nan 0.000 0.472 127 F N 5.683 125.639 119.950 0.011 0.000 2.410 127 F HA 0.512 5.039 4.527 0.000 0.000 0.348 127 F C 0.318 176.125 175.800 0.011 0.000 1.106 127 F CA -0.450 57.556 58.000 0.009 0.000 1.163 127 F CB 1.280 40.283 39.000 0.004 0.000 1.129 127 F HN 0.110 nan 8.300 nan 0.000 0.516 128 V N 2.268 122.311 119.914 0.214 0.000 3.049 128 V HA 0.667 4.787 4.120 -0.000 0.000 0.309 128 V C -0.025 176.124 176.094 0.091 0.000 1.148 128 V CA -0.529 61.840 62.300 0.115 0.000 0.990 128 V CB 1.897 33.763 31.823 0.071 0.000 1.039 128 V HN 0.910 nan 8.190 nan 0.000 0.430 129 A N 2.949 125.804 122.820 0.059 0.000 2.887 129 A HA 0.021 4.341 4.320 -0.000 0.000 0.257 129 A C 1.795 179.398 177.584 0.032 0.000 1.372 129 A CA 1.749 53.807 52.037 0.035 0.000 0.879 129 A CB -1.795 17.219 19.000 0.022 0.000 1.082 129 A HN 2.942 nan 8.150 nan 0.000 0.703 130 G N -1.399 107.423 108.800 0.037 0.000 2.629 130 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.313 130 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.313 130 G C 1.484 176.344 174.900 -0.066 0.000 1.217 130 G CA 2.347 47.448 45.100 0.002 0.000 0.994 130 G HN 2.329 nan 8.290 nan 0.000 0.549 131 T N -1.897 112.581 114.554 -0.127 0.000 3.054 131 T HA 0.492 4.842 4.350 -0.000 0.000 0.255 131 T C 2.309 177.044 174.700 0.058 0.000 1.035 131 T CA 1.472 63.463 62.100 -0.182 0.000 0.941 131 T CB 0.514 69.020 68.868 -0.604 0.000 1.026 131 T HN 2.754 nan 8.240 nan 0.000 0.533 132 G N 0.788 109.629 108.800 0.067 0.000 2.162 132 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.260 132 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.260 132 G C -0.203 174.696 174.900 -0.002 0.000 0.976 132 G CA -0.019 45.110 45.100 0.049 0.000 0.655 132 G HN 0.547 nan 8.290 nan 0.000 0.533 133 F N 1.639 121.604 119.950 0.024 0.000 2.532 133 F HA 0.618 5.144 4.527 -0.000 0.000 0.321 133 F C -1.683 174.276 175.800 0.264 0.000 1.089 133 F CA -2.205 55.890 58.000 0.158 0.000 0.926 133 F CB 2.344 41.490 39.000 0.243 0.000 1.168 133 F HN -0.136 nan 8.300 nan 0.000 0.459 134 P HA 0.110 nan 4.420 nan 0.000 0.274 134 P C -0.991 176.547 177.300 0.396 0.000 1.256 134 P CA 0.067 63.302 63.100 0.225 0.000 0.795 134 P CB 0.535 32.265 31.700 0.051 0.000 1.038 135 Y N -4.207 116.171 120.300 0.129 0.000 4.366 135 Y HA -0.201 4.350 4.550 0.000 0.000 0.236 135 Y C -0.110 175.643 175.900 -0.245 0.000 1.142 135 Y CA 0.374 58.448 58.100 -0.044 0.000 2.024 135 Y CB -2.915 35.483 38.460 -0.104 0.000 1.621 135 Y HN 0.144 nan 8.280 nan 0.000 0.694 136 F N -0.110 119.924 119.950 0.140 0.000 2.508 136 F HA 0.609 5.136 4.527 -0.000 0.000 0.325 136 F C 0.723 176.563 175.800 0.066 0.000 1.090 136 F CA -0.515 57.543 58.000 0.097 0.000 0.945 136 F CB 1.696 40.752 39.000 0.093 0.000 1.156 136 F HN -0.048 nan 8.300 nan 0.000 0.463 137 T N -2.352 112.345 114.554 0.239 0.000 2.912 137 T HA 0.243 4.593 4.350 -0.000 0.000 0.280 137 T C 0.961 175.755 174.700 0.157 0.000 0.989 137 T CA -0.535 61.658 62.100 0.155 0.000 0.995 137 T CB 1.371 70.300 68.868 0.102 0.000 1.077 137 T HN 0.574 nan 8.240 nan 0.000 0.531 138 T N 0.951 115.572 114.554 0.112 0.000 2.759 138 T HA -0.123 4.227 4.350 -0.000 0.000 0.269 138 T C 1.344 176.094 174.700 0.083 0.000 1.042 138 T CA 1.617 63.772 62.100 0.091 0.000 1.140 138 T CB -0.525 68.388 68.868 0.075 0.000 0.864 138 T HN 0.656 nan 8.240 nan 0.000 0.455 139 D N 1.096 121.546 120.400 0.083 0.000 2.117 139 D HA -0.033 4.607 4.640 -0.000 0.000 0.197 139 D C 2.469 178.818 176.300 0.082 0.000 0.987 139 D CA 0.975 55.020 54.000 0.075 0.000 0.829 139 D CB -0.479 40.364 40.800 0.070 0.000 0.961 139 D HN 0.271 nan 8.370 nan 0.000 0.460 140 S N -0.042 115.731 115.700 0.120 0.000 2.368 140 S HA -0.146 4.324 4.470 -0.000 0.000 0.225 140 S C 2.308 176.975 174.600 0.112 0.000 1.030 140 S CA 0.854 59.152 58.200 0.163 0.000 0.999 140 S CB -0.360 63.039 63.200 0.331 0.000 0.844 140 S HN 0.384 nan 8.310 nan 0.000 0.459 141 C N 1.841 121.190 119.300 0.081 0.000 2.429 141 C HA 0.044 4.504 4.460 -0.000 0.000 0.277 141 C C 3.048 178.013 174.990 -0.042 0.000 1.262 141 C CA 0.282 59.284 59.018 -0.027 0.000 1.733 141 C CB -1.634 26.099 27.740 -0.012 0.000 2.010 141 C HN 0.668 nan 8.230 nan 0.000 0.483 142 A N 0.827 123.652 122.820 0.009 0.000 1.933 142 A HA 0.050 4.370 4.320 -0.000 0.000 0.218 142 A C 2.376 179.955 177.584 -0.008 0.000 1.175 142 A CA 2.135 54.179 52.037 0.012 0.000 0.628 142 A CB -0.858 18.169 19.000 0.046 0.000 0.814 142 A HN 0.582 nan 8.150 nan 0.000 0.444 143 A N -0.176 122.644 122.820 0.000 0.000 1.898 143 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 143 A C 2.099 179.653 177.584 -0.049 0.000 1.181 143 A CA 1.516 53.545 52.037 -0.014 0.000 0.620 143 A CB -0.581 18.415 19.000 -0.006 0.000 0.819 143 A HN 0.474 nan 8.150 nan 0.000 0.442 144 I N -0.771 119.757 120.570 -0.070 0.000 2.226 144 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 144 I C 2.614 178.627 176.117 -0.173 0.000 1.100 144 I CA 0.994 62.223 61.300 -0.118 0.000 1.374 144 I CB -0.217 37.688 38.000 -0.158 0.000 1.057 144 I HN 0.151 nan 8.210 nan 0.000 0.413 145 R N 0.812 121.177 120.500 -0.225 0.000 2.092 145 R HA -0.029 4.311 4.340 -0.000 0.000 0.231 145 R C 2.308 178.499 176.300 -0.181 0.000 1.119 145 R CA 1.423 57.312 56.100 -0.353 0.000 0.970 145 R CB -1.059 28.951 30.300 -0.482 0.000 0.864 145 R HN 0.389 nan 8.270 nan 0.000 0.440 146 A N 1.236 124.005 122.820 -0.086 0.000 1.877 146 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 146 A C 2.399 179.964 177.584 -0.032 0.000 1.186 146 A CA 1.900 53.920 52.037 -0.028 0.000 0.620 146 A CB -0.662 18.336 19.000 -0.003 0.000 0.822 146 A HN 0.324 nan 8.150 nan 0.000 0.443 147 A N -0.611 122.179 122.820 -0.050 0.000 1.902 147 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 147 A C 2.033 179.587 177.584 -0.048 0.000 1.181 147 A CA 1.805 53.816 52.037 -0.044 0.000 0.623 147 A CB -0.561 18.408 19.000 -0.051 0.000 0.818 147 A HN 0.654 nan 8.150 nan 0.000 0.443 148 E N -0.523 119.628 120.200 -0.082 0.000 2.110 148 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 148 E C 1.837 178.413 176.600 -0.039 0.000 0.988 148 E CA 1.663 58.013 56.400 -0.082 0.000 0.804 148 E CB -0.071 29.537 29.700 -0.154 0.000 0.745 148 E HN 0.755 nan 8.360 nan 0.000 0.458 149 T N -2.341 112.199 114.554 -0.024 0.000 3.107 149 T HA 0.089 4.439 4.350 -0.000 0.000 0.249 149 T C 0.141 174.861 174.700 0.034 0.000 1.096 149 T CA 0.346 62.469 62.100 0.038 0.000 1.012 149 T CB -0.072 68.854 68.868 0.096 0.000 0.977 149 T HN 0.227 nan 8.240 nan 0.000 0.527 150 E N 0.778 120.987 120.200 0.014 0.000 2.389 150 E HA -0.139 4.211 4.350 -0.000 0.000 0.243 150 E C -0.807 175.811 176.600 0.030 0.000 1.154 150 E CA 0.133 56.544 56.400 0.018 0.000 0.723 150 E CB -1.982 27.729 29.700 0.019 0.000 1.261 150 E HN 0.517 nan 8.360 nan 0.000 0.390 151 S N 0.313 116.031 115.700 0.031 0.000 2.489 151 S HA 0.207 4.677 4.470 -0.000 0.000 0.277 151 S C 1.246 175.866 174.600 0.032 0.000 1.230 151 S CA 0.008 58.231 58.200 0.038 0.000 1.053 151 S CB 1.440 64.665 63.200 0.043 0.000 0.955 151 S HN 0.409 nan 8.310 nan 0.000 0.488 152 S N 2.149 117.872 115.700 0.038 0.000 2.528 152 S HA 0.204 4.674 4.470 -0.000 0.000 0.219 152 S C 0.224 174.851 174.600 0.046 0.000 0.985 152 S CA -0.071 58.153 58.200 0.041 0.000 0.914 152 S CB -0.308 62.919 63.200 0.045 0.000 0.776 152 S HN 0.620 nan 8.310 nan 0.000 0.526 153 I N 0.251 120.842 120.570 0.034 0.000 2.656 153 I HA 0.561 4.731 4.170 -0.000 0.000 0.292 153 I C -1.840 174.293 176.117 0.028 0.000 1.144 153 I CA -1.245 60.073 61.300 0.029 0.000 1.038 153 I CB 1.962 39.959 38.000 -0.003 0.000 1.244 153 I HN 0.093 nan 8.210 nan 0.000 0.420 154 I N 7.757 128.358 120.570 0.052 0.000 2.362 154 I HA 0.345 4.515 4.170 -0.000 0.000 0.289 154 I C -0.677 175.491 176.117 0.084 0.000 0.994 154 I CA -0.677 60.661 61.300 0.064 0.000 1.158 154 I CB 1.379 39.426 38.000 0.079 0.000 1.315 154 I HN 0.358 nan 8.210 nan 0.000 0.451 155 L N 6.930 128.211 121.223 0.097 0.000 2.385 155 L HA 0.257 4.597 4.340 -0.000 0.000 0.281 155 L C 0.057 177.093 176.870 0.276 0.000 1.106 155 L CA 0.042 55.017 54.840 0.225 0.000 0.856 155 L CB 0.158 42.337 42.059 0.201 0.000 1.186 155 L HN 0.523 nan 8.230 nan 0.000 0.453 156 M N 3.738 123.489 119.600 0.251 0.000 2.754 156 M HA 0.210 4.690 4.480 -0.000 0.000 0.327 156 M C 0.555 176.728 176.300 -0.212 0.000 1.288 156 M CA -0.273 55.063 55.300 0.060 0.000 1.324 156 M CB 0.700 33.339 32.600 0.065 0.000 1.169 156 M HN 0.549 nan 8.290 nan 0.000 0.494 157 G N 3.408 111.959 108.800 -0.414 0.000 2.334 157 G HA2 0.178 4.138 3.960 -0.000 0.000 0.261 157 G HA3 0.178 4.138 3.960 -0.000 0.000 0.261 157 G C 0.034 174.684 174.900 -0.417 0.000 1.257 157 G CA -0.305 44.284 45.100 -0.852 0.000 0.935 157 G HN 0.518 nan 8.290 nan 0.000 0.480 158 K N 1.992 122.156 120.400 -0.393 0.000 2.156 158 K HA 0.159 4.479 4.320 -0.000 0.000 0.254 158 K C -0.388 176.136 176.600 -0.128 0.000 0.950 158 K CA -0.625 55.561 56.287 -0.169 0.000 0.849 158 K CB 1.916 34.370 32.500 -0.076 0.000 1.100 158 K HN 0.518 nan 8.250 nan 0.000 0.434 159 N N 0.787 119.446 118.700 -0.069 0.000 2.602 159 N HA 0.188 4.928 4.740 -0.000 0.000 0.238 159 N C 0.485 175.982 175.510 -0.021 0.000 1.084 159 N CA 0.050 53.073 53.050 -0.045 0.000 0.952 159 N CB 1.001 39.467 38.487 -0.034 0.000 1.244 159 N HN 0.907 nan 8.380 nan 0.000 0.512 160 G N 0.151 108.945 108.800 -0.010 0.000 2.352 160 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.204 160 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.204 160 G C -0.114 174.805 174.900 0.030 0.000 1.004 160 G CA -0.477 44.625 45.100 0.005 0.000 0.648 160 G HN 0.359 nan 8.290 nan 0.000 0.491 161 V N 1.874 121.820 119.914 0.053 0.000 2.427 161 V HA 0.468 4.588 4.120 -0.000 0.000 0.286 161 V C 0.880 177.103 176.094 0.216 0.000 1.034 161 V CA -0.072 62.312 62.300 0.139 0.000 0.893 161 V CB 1.677 33.590 31.823 0.150 0.000 0.982 161 V HN 0.155 nan 8.190 nan 0.000 0.452 162 D N 2.814 123.418 120.400 0.340 0.000 2.310 162 D HA 0.218 4.858 4.640 -0.000 0.000 0.212 162 D C 1.024 177.583 176.300 0.431 0.000 0.965 162 D CA 1.723 55.917 54.000 0.324 0.000 0.879 162 D CB 0.429 41.374 40.800 0.243 0.000 0.921 162 D HN 0.854 nan 8.370 nan 0.000 0.510 163 G N -1.744 107.336 108.800 0.467 0.000 2.566 163 G HA2 0.224 4.184 3.960 -0.000 0.000 0.138 163 G HA3 0.224 4.184 3.960 -0.000 0.000 0.138 163 G C -1.594 173.381 174.900 0.125 0.000 1.133 163 G CA -0.366 44.923 45.100 0.315 0.000 1.037 163 G HN -0.062 nan 8.290 nan 0.000 0.491 164 V N 1.242 121.043 119.914 -0.189 0.000 2.417 164 V HA 0.706 4.826 4.120 -0.000 0.000 0.291 164 V C -0.812 175.149 176.094 -0.223 0.000 1.024 164 V CA -0.448 61.799 62.300 -0.089 0.000 0.861 164 V CB 0.715 32.492 31.823 -0.076 0.000 0.985 164 V HN 0.584 nan 8.190 nan 0.000 0.436 165 Y N 0.800 121.132 120.300 0.053 0.000 2.675 165 Y HA 0.366 4.916 4.550 -0.000 0.000 0.328 165 Y C 1.464 177.383 175.900 0.032 0.000 1.092 165 Y CA -0.736 57.360 58.100 -0.006 0.000 1.190 165 Y CB 0.923 39.406 38.460 0.038 0.000 1.350 165 Y HN 0.500 nan 8.280 nan 0.000 0.525 166 D N 0.212 120.669 120.400 0.095 0.000 2.104 166 D HA -0.087 4.553 4.640 -0.000 0.000 0.194 166 D C -0.337 176.044 176.300 0.135 0.000 0.994 166 D CA 2.053 56.111 54.000 0.098 0.000 0.830 166 D CB 0.064 40.873 40.800 0.015 0.000 0.959 166 D HN 0.453 nan 8.370 nan 0.000 0.452 167 S N -0.992 114.778 115.700 0.117 0.000 2.675 167 S HA 0.436 4.906 4.470 -0.000 0.000 0.297 167 S C -1.420 173.192 174.600 0.018 0.000 1.035 167 S CA -1.091 57.154 58.200 0.075 0.000 0.852 167 S CB 2.629 65.860 63.200 0.051 0.000 1.051 167 S HN -0.055 nan 8.310 nan 0.000 0.451 176 Q N 1.489 121.337 119.800 0.080 0.000 2.331 176 Q HA 0.340 4.680 4.340 -0.000 0.000 0.257 176 Q C -0.898 175.021 176.000 -0.134 0.000 0.957 176 Q CA -0.271 55.512 55.803 -0.034 0.000 0.923 176 Q CB 1.665 30.290 28.738 -0.189 0.000 1.212 176 Q HN 0.684 nan 8.270 nan 0.000 0.443 177 F N 3.112 122.910 119.950 -0.252 0.000 2.467 177 F HA 0.128 4.655 4.527 0.000 0.000 0.362 177 F C -0.721 174.828 175.800 -0.418 0.000 1.090 177 F CA -0.262 57.411 58.000 -0.545 0.000 1.202 177 F CB 0.335 39.051 39.000 -0.473 0.000 1.113 177 F HN 0.406 nan 8.300 nan 0.000 0.541 178 Y N 6.131 125.894 120.300 -0.895 0.000 2.365 178 Y HA 0.121 4.671 4.550 0.000 0.000 0.340 178 Y C 1.398 176.776 175.900 -0.870 0.000 1.016 178 Y CA -0.466 57.248 58.100 -0.644 0.000 1.196 178 Y CB 0.840 39.032 38.460 -0.446 0.000 1.167 178 Y HN 0.612 nan 8.280 nan 0.000 0.509 179 E N 1.691 121.760 120.200 -0.218 0.000 2.152 179 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 179 E C -0.202 176.336 176.600 -0.104 0.000 0.983 179 E CA 1.106 57.431 56.400 -0.125 0.000 0.818 179 E CB 0.163 29.871 29.700 0.014 0.000 0.758 179 E HN 0.669 nan 8.360 nan 0.000 0.467 180 H N -1.282 117.695 119.070 -0.154 0.000 3.099 180 H HA 0.371 4.927 4.556 -0.000 0.000 0.342 180 H C -1.091 174.107 175.328 -0.216 0.000 1.054 180 H CA -0.568 55.383 56.048 -0.161 0.000 1.328 180 H CB 0.961 30.656 29.762 -0.110 0.000 1.876 180 H HN -0.057 nan 8.280 nan 0.000 0.495 181 I N 0.987 121.487 120.570 -0.116 0.000 3.042 181 I HA 0.634 4.804 4.170 -0.000 0.000 0.310 181 I C -0.406 175.601 176.117 -0.185 0.000 1.117 181 I CA -1.042 60.122 61.300 -0.227 0.000 1.003 181 I CB 2.373 40.097 38.000 -0.460 0.000 1.228 181 I HN 0.551 nan 8.210 nan 0.000 0.443 182 T N -0.875 113.562 114.554 -0.196 0.000 2.895 182 T HA 0.500 4.850 4.350 -0.000 0.000 0.283 182 T C 0.521 175.102 174.700 -0.199 0.000 1.014 182 T CA -0.462 61.532 62.100 -0.177 0.000 1.037 182 T CB 1.033 69.870 68.868 -0.050 0.000 1.006 182 T HN 0.514 nan 8.240 nan 0.000 0.468 183 F N 1.489 121.420 119.950 -0.032 0.000 2.154 183 F HA -0.096 4.431 4.527 0.000 0.000 0.301 183 F C 2.190 177.969 175.800 -0.036 0.000 1.087 183 F CA 1.384 59.364 58.000 -0.033 0.000 1.274 183 F CB -0.837 38.152 39.000 -0.018 0.000 1.009 183 F HN 0.539 nan 8.300 nan 0.000 0.485 184 N N -0.066 118.721 118.700 0.145 0.000 2.166 184 N HA -0.184 4.556 4.740 -0.000 0.000 0.186 184 N C 1.669 177.185 175.510 0.010 0.000 1.019 184 N CA 1.161 54.249 53.050 0.065 0.000 0.856 184 N CB -0.364 38.151 38.487 0.046 0.000 0.993 184 N HN 0.279 nan 8.380 nan 0.000 0.426 185 M N -0.145 119.433 119.600 -0.037 0.000 2.561 185 M HA 0.231 4.711 4.480 -0.000 0.000 0.238 185 M C 0.662 176.901 176.300 -0.103 0.000 1.131 185 M CA 0.151 55.397 55.300 -0.089 0.000 1.046 185 M CB 0.252 32.755 32.600 -0.161 0.000 1.532 185 M HN 0.186 nan 8.290 nan 0.000 0.497 186 A N -0.023 122.761 122.820 -0.059 0.000 2.337 186 A HA 0.254 4.574 4.320 -0.000 0.000 0.227 186 A C 1.118 178.709 177.584 0.011 0.000 1.259 186 A CA 0.118 52.133 52.037 -0.036 0.000 0.870 186 A CB -0.270 18.721 19.000 -0.016 0.000 0.927 186 A HN 0.610 nan 8.150 nan 0.000 0.497 187 L N -5.969 115.260 121.223 0.011 0.000 2.753 187 L HA 0.326 4.666 4.340 -0.000 0.000 0.238 187 L C 1.704 178.579 176.870 0.009 0.000 1.028 187 L CA 0.940 55.790 54.840 0.017 0.000 0.966 187 L CB -0.805 41.269 42.059 0.026 0.000 1.681 187 L HN -0.134 nan 8.230 nan 0.000 0.511 188 T N 0.109 114.664 114.554 0.002 0.000 2.720 188 T HA -0.226 4.124 4.350 -0.000 0.000 0.268 188 T C 1.749 176.450 174.700 0.002 0.000 1.037 188 T CA 2.387 64.487 62.100 -0.001 0.000 1.144 188 T CB -0.215 68.649 68.868 -0.008 0.000 0.864 188 T HN 0.340 nan 8.240 nan 0.000 0.444 189 Q N 1.107 120.903 119.800 -0.006 0.000 2.482 189 Q HA 0.067 4.407 4.340 -0.000 0.000 0.209 189 Q C 0.958 176.973 176.000 0.025 0.000 0.961 189 Q CA 0.304 56.114 55.803 0.012 0.000 0.945 189 Q CB -0.464 28.274 28.738 0.000 0.000 1.012 189 Q HN 0.424 nan 8.270 nan 0.000 0.515 190 N N -1.053 117.658 118.700 0.018 0.000 2.878 190 N HA -0.201 4.539 4.740 -0.000 0.000 0.247 190 N C -0.890 174.637 175.510 0.028 0.000 1.021 190 N CA 0.639 53.702 53.050 0.022 0.000 0.873 190 N CB -1.220 37.281 38.487 0.024 0.000 1.128 190 N HN 0.308 nan 8.380 nan 0.000 0.571 191 L N 0.897 122.136 121.223 0.028 0.000 2.475 191 L HA 0.137 4.477 4.340 -0.000 0.000 0.250 191 L C 1.257 178.146 176.870 0.031 0.000 1.224 191 L CA 0.365 55.226 54.840 0.035 0.000 0.821 191 L CB 0.296 42.373 42.059 0.030 0.000 1.141 191 L HN 0.136 nan 8.230 nan 0.000 0.494 192 K N -0.478 119.944 120.400 0.037 0.000 3.029 192 K HA 0.260 4.580 4.320 -0.000 0.000 0.169 192 K C 0.022 176.647 176.600 0.041 0.000 1.090 192 K CA -0.340 55.970 56.287 0.037 0.000 0.883 192 K CB 0.762 33.282 32.500 0.034 0.000 1.080 192 K HN 0.249 nan 8.250 nan 0.000 0.613 193 V N 0.664 120.603 119.914 0.041 0.000 2.270 193 V HA -0.085 4.035 4.120 -0.000 0.000 0.245 193 V C 1.137 177.266 176.094 0.057 0.000 1.043 193 V CA 1.424 63.749 62.300 0.042 0.000 1.014 193 V CB -0.489 31.350 31.823 0.026 0.000 0.645 193 V HN 0.616 nan 8.190 nan 0.000 0.447 194 M N -0.668 118.976 119.600 0.073 0.000 2.704 194 M HA 0.365 4.845 4.480 -0.000 0.000 0.284 194 M C -1.083 175.251 176.300 0.058 0.000 1.275 194 M CA -0.830 54.511 55.300 0.069 0.000 0.811 194 M CB 1.916 34.567 32.600 0.086 0.000 1.741 194 M HN 0.264 nan 8.290 nan 0.000 0.458 195 D N 0.915 121.344 120.400 0.048 0.000 2.378 195 D HA 0.113 4.753 4.640 -0.000 0.000 0.238 195 D C 0.701 177.018 176.300 0.028 0.000 1.180 195 D CA 0.012 54.032 54.000 0.034 0.000 0.895 195 D CB 1.060 41.878 40.800 0.030 0.000 1.192 195 D HN 0.704 nan 8.370 nan 0.000 0.438 196 A N 2.243 125.073 122.820 0.015 0.000 1.948 196 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 196 A C 2.233 179.809 177.584 -0.013 0.000 1.177 196 A CA 2.121 54.161 52.037 0.005 0.000 0.636 196 A CB -0.961 18.037 19.000 -0.003 0.000 0.815 196 A HN 0.740 nan 8.150 nan 0.000 0.449 197 T N 0.257 114.800 114.554 -0.018 0.000 2.708 197 T HA -0.029 4.321 4.350 -0.000 0.000 0.266 197 T C 2.253 176.946 174.700 -0.011 0.000 1.037 197 T CA 1.701 63.784 62.100 -0.029 0.000 1.146 197 T CB -0.503 68.332 68.868 -0.054 0.000 0.865 197 T HN 0.622 nan 8.240 nan 0.000 0.435 198 A N 1.272 124.100 122.820 0.013 0.000 1.902 198 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 198 A C 2.195 179.759 177.584 -0.034 0.000 1.181 198 A CA 1.104 53.152 52.037 0.018 0.000 0.623 198 A CB -0.770 18.260 19.000 0.050 0.000 0.818 198 A HN 0.310 nan 8.150 nan 0.000 0.443 199 L N -0.318 120.888 121.223 -0.028 0.000 2.012 199 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 199 L C 3.007 179.727 176.870 -0.250 0.000 1.073 199 L CA 2.029 56.811 54.840 -0.095 0.000 0.748 199 L CB -1.394 40.683 42.059 0.030 0.000 0.891 199 L HN 0.418 nan 8.230 nan 0.000 0.431 200 A N -1.174 121.561 122.820 -0.141 0.000 1.902 200 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 200 A C 2.185 179.674 177.584 -0.158 0.000 1.181 200 A CA 1.328 53.281 52.037 -0.140 0.000 0.623 200 A CB -0.686 18.266 19.000 -0.080 0.000 0.818 200 A HN 0.304 nan 8.150 nan 0.000 0.443 201 L N -0.230 120.921 121.223 -0.119 0.000 2.012 201 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 201 L C 2.750 179.529 176.870 -0.152 0.000 1.073 201 L CA 1.610 56.391 54.840 -0.098 0.000 0.748 201 L CB -1.620 40.414 42.059 -0.042 0.000 0.891 201 L HN 0.536 nan 8.230 nan 0.000 0.431 202 C N -1.085 118.074 119.300 -0.235 0.000 2.429 202 C HA -0.171 4.289 4.460 -0.000 0.000 0.277 202 C C 2.788 177.525 174.990 -0.421 0.000 1.262 202 C CA 0.418 59.247 59.018 -0.314 0.000 1.733 202 C CB -0.685 26.808 27.740 -0.411 0.000 2.010 202 C HN 0.563 nan 8.230 nan 0.000 0.483 203 Q N 0.373 119.822 119.800 -0.585 0.000 2.046 203 Q HA -0.225 4.115 4.340 -0.000 0.000 0.200 203 Q C 2.127 178.018 176.000 -0.182 0.000 0.975 203 Q CA 1.467 57.024 55.803 -0.410 0.000 0.836 203 Q CB -0.261 28.263 28.738 -0.357 0.000 0.896 203 Q HN 0.683 nan 8.270 nan 0.000 0.428 204 E N 0.509 120.616 120.200 -0.155 0.000 2.097 204 E HA -0.169 4.181 4.350 -0.000 0.000 0.196 204 E C 0.889 177.449 176.600 -0.068 0.000 1.000 204 E CA 1.024 57.370 56.400 -0.091 0.000 0.804 204 E CB 0.199 29.850 29.700 -0.082 0.000 0.740 204 E HN 0.276 nan 8.360 nan 0.000 0.454 205 N N 0.284 118.937 118.700 -0.077 0.000 2.234 205 N HA 0.048 4.788 4.740 -0.000 0.000 0.227 205 N C -0.810 174.682 175.510 -0.030 0.000 1.151 205 N CA 0.063 53.085 53.050 -0.048 0.000 0.865 205 N CB 0.696 39.154 38.487 -0.047 0.000 1.066 205 N HN 0.081 nan 8.380 nan 0.000 0.515 206 N N 0.734 119.416 118.700 -0.031 0.000 2.725 206 N HA -0.172 4.568 4.740 -0.000 0.000 0.251 206 N C -1.174 174.360 175.510 0.041 0.000 1.031 206 N CA 0.545 53.604 53.050 0.016 0.000 0.720 206 N CB -1.284 37.219 38.487 0.027 0.000 0.930 206 N HN 0.399 nan 8.380 nan 0.000 0.543 207 I N 0.033 120.621 120.570 0.029 0.000 2.336 207 I HA 0.262 4.432 4.170 -0.000 0.000 0.292 207 I C 0.259 176.488 176.117 0.187 0.000 0.991 207 I CA -0.743 60.598 61.300 0.068 0.000 1.227 207 I CB 0.986 39.002 38.000 0.026 0.000 1.366 207 I HN 0.119 nan 8.210 nan 0.000 0.466 208 N N 6.789 125.592 118.700 0.172 0.000 2.489 208 N HA 0.582 5.322 4.740 -0.000 0.000 0.284 208 N C -0.780 174.819 175.510 0.148 0.000 1.158 208 N CA -0.475 52.690 53.050 0.192 0.000 0.965 208 N CB 1.797 40.341 38.487 0.096 0.000 1.195 208 N HN 0.377 nan 8.380 nan 0.000 0.506 209 L N 1.072 122.354 121.223 0.098 0.000 2.334 209 L HA 0.464 4.804 4.340 -0.000 0.000 0.276 209 L C -0.680 176.210 176.870 0.033 0.000 1.014 209 L CA -0.943 53.941 54.840 0.073 0.000 0.815 209 L CB 1.316 43.419 42.059 0.074 0.000 1.268 209 L HN 0.144 nan 8.230 nan 0.000 0.428 210 L N 3.520 124.794 121.223 0.085 0.000 2.366 210 L HA 0.382 4.722 4.340 -0.000 0.000 0.266 210 L C -0.306 176.734 176.870 0.282 0.000 1.010 210 L CA -0.212 54.707 54.840 0.132 0.000 0.879 210 L CB 1.537 43.603 42.059 0.012 0.000 1.228 210 L HN 0.198 nan 8.230 nan 0.000 0.439 211 V N 5.328 125.391 119.914 0.248 0.000 2.461 211 V HA 0.546 4.666 4.120 -0.000 0.000 0.275 211 V C -0.001 176.331 176.094 0.397 0.000 1.047 211 V CA -0.335 62.108 62.300 0.238 0.000 0.955 211 V CB 0.589 32.472 31.823 0.099 0.000 0.988 211 V HN 0.580 nan 8.190 nan 0.000 0.471 212 F N 2.012 122.032 119.950 0.117 0.000 2.745 212 F HA 0.565 5.092 4.527 -0.000 0.000 0.316 212 F C -0.627 175.240 175.800 0.111 0.000 1.155 212 F CA -1.282 56.802 58.000 0.140 0.000 0.937 212 F CB 1.788 40.849 39.000 0.101 0.000 1.361 212 F HN 0.308 nan 8.300 nan 0.000 0.472 213 N N 2.007 120.810 118.700 0.172 0.000 2.406 213 N HA 0.180 4.920 4.740 -0.000 0.000 0.251 213 N C 0.048 175.582 175.510 0.040 0.000 1.069 213 N CA -0.035 53.038 53.050 0.039 0.000 0.947 213 N CB 1.320 39.876 38.487 0.115 0.000 1.111 213 N HN 0.941 nan 8.380 nan 0.000 0.497 214 I N 2.843 123.305 120.570 -0.180 0.000 3.226 214 I HA -0.051 4.119 4.170 -0.000 0.000 0.277 214 I C 1.040 177.176 176.117 0.031 0.000 1.243 214 I CA 0.309 61.572 61.300 -0.061 0.000 1.459 214 I CB 0.238 38.100 38.000 -0.229 0.000 1.093 214 I HN 0.446 nan 8.210 nan 0.000 0.453 215 D N 1.371 121.775 120.400 0.006 0.000 2.178 215 D HA -0.120 4.520 4.640 -0.000 0.000 0.202 215 D C 0.862 177.182 176.300 0.033 0.000 0.974 215 D CA 0.777 54.785 54.000 0.014 0.000 0.841 215 D CB 0.048 40.849 40.800 0.002 0.000 0.953 215 D HN 0.297 nan 8.370 nan 0.000 0.478 216 K N 1.262 121.697 120.400 0.058 0.000 2.414 216 K HA 0.100 4.420 4.320 -0.000 0.000 0.272 216 K C -2.431 174.203 176.600 0.057 0.000 0.993 216 K CA -1.346 54.976 56.287 0.059 0.000 0.964 216 K CB 0.531 33.077 32.500 0.077 0.000 0.925 216 K HN -0.111 nan 8.250 nan 0.000 0.487 217 P HA -0.075 nan 4.420 nan 0.000 0.267 217 P C -0.390 176.932 177.300 0.036 0.000 1.205 217 P CA 0.453 63.571 63.100 0.030 0.000 0.765 217 P CB 0.327 32.038 31.700 0.018 0.000 0.828 218 N N 1.028 119.749 118.700 0.034 0.000 2.741 218 N HA -0.305 4.435 4.740 -0.000 0.000 0.251 218 N C 0.987 176.513 175.510 0.026 0.000 1.112 218 N CA 0.329 53.395 53.050 0.026 0.000 0.750 218 N CB -0.556 37.940 38.487 0.014 0.000 1.119 218 N HN 0.494 nan 8.380 nan 0.000 0.561 219 A N 0.392 123.255 122.820 0.072 0.000 1.883 219 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 219 A C 2.064 179.630 177.584 -0.030 0.000 1.186 219 A CA 1.626 53.731 52.037 0.113 0.000 0.624 219 A CB -0.338 18.835 19.000 0.289 0.000 0.822 219 A HN 0.445 nan 8.150 nan 0.000 0.444 220 I N -0.552 120.022 120.570 0.006 0.000 2.252 220 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 220 I C 2.299 178.288 176.117 -0.214 0.000 1.102 220 I CA 1.007 62.206 61.300 -0.168 0.000 1.385 220 I CB -0.451 37.555 38.000 0.010 0.000 1.064 220 I HN 0.136 nan 8.210 nan 0.000 0.414 221 V N 0.898 120.752 119.914 -0.100 0.000 2.295 221 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 221 V C 2.084 178.114 176.094 -0.108 0.000 1.049 221 V CA 2.047 64.302 62.300 -0.076 0.000 1.024 221 V CB -0.682 31.127 31.823 -0.023 0.000 0.648 221 V HN 0.386 nan 8.190 nan 0.000 0.447 222 D N 0.371 120.706 120.400 -0.110 0.000 2.144 222 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 222 D C 2.170 178.360 176.300 -0.183 0.000 0.984 222 D CA 1.745 55.684 54.000 -0.101 0.000 0.834 222 D CB -0.411 40.359 40.800 -0.051 0.000 0.955 222 D HN 0.508 nan 8.370 nan 0.000 0.465 223 V N -0.988 118.723 119.914 -0.338 0.000 2.626 223 V HA -0.088 4.032 4.120 -0.000 0.000 0.252 223 V C 2.210 177.986 176.094 -0.530 0.000 1.067 223 V CA 1.030 63.004 62.300 -0.544 0.000 1.081 223 V CB -0.833 30.461 31.823 -0.881 0.000 0.686 223 V HN 0.105 nan 8.190 nan 0.000 0.468 224 L N -0.038 120.957 121.223 -0.379 0.000 2.313 224 L HA 0.080 4.420 4.340 -0.000 0.000 0.214 224 L C 2.361 179.158 176.870 -0.121 0.000 1.119 224 L CA 1.238 55.917 54.840 -0.268 0.000 0.809 224 L CB -0.331 41.585 42.059 -0.239 0.000 0.933 224 L HN 0.384 nan 8.230 nan 0.000 0.449 225 E N -0.107 120.028 120.200 -0.107 0.000 2.444 225 E HA 0.026 4.376 4.350 -0.000 0.000 0.191 225 E C -0.064 176.514 176.600 -0.037 0.000 1.041 225 E CA -0.176 56.200 56.400 -0.041 0.000 0.883 225 E CB 0.345 30.033 29.700 -0.019 0.000 1.024 225 E HN 0.168 nan 8.360 nan 0.000 0.470 226 K N 0.013 120.352 120.400 -0.103 0.000 3.069 226 K HA -0.283 4.037 4.320 -0.000 0.000 0.267 226 K C 0.611 177.281 176.600 0.116 0.000 1.082 226 K CA 0.626 56.917 56.287 0.007 0.000 0.782 226 K CB -1.069 31.509 32.500 0.130 0.000 1.230 226 K HN 0.130 nan 8.250 nan 0.000 0.488 227 K N 0.281 120.701 120.400 0.034 0.000 2.186 227 K HA 0.008 4.328 4.320 -0.000 0.000 0.202 227 K C 0.876 177.521 176.600 0.076 0.000 1.052 227 K CA 0.937 57.252 56.287 0.048 0.000 0.965 227 K CB 0.097 32.603 32.500 0.011 0.000 0.746 227 K HN 0.351 nan 8.250 nan 0.000 0.457 228 N N -0.108 118.658 118.700 0.110 0.000 2.938 228 N HA 0.150 4.890 4.740 -0.000 0.000 0.335 228 N C -0.879 174.736 175.510 0.175 0.000 1.358 228 N CA -0.808 52.309 53.050 0.111 0.000 0.812 228 N CB 0.825 39.366 38.487 0.090 0.000 1.233 228 N HN -0.222 nan 8.380 nan 0.000 0.593 229 K N 0.776 121.230 120.400 0.090 0.000 2.297 229 K HA 0.197 4.517 4.320 -0.000 0.000 0.286 229 K C -1.573 175.198 176.600 0.285 0.000 1.053 229 K CA 0.068 56.352 56.287 -0.006 0.000 0.940 229 K CB 0.130 32.464 32.500 -0.277 0.000 1.019 229 K HN 0.461 nan 8.250 nan 0.000 0.475 230 Y N -1.225 119.233 120.300 0.263 0.000 2.638 230 Y HA 0.446 4.996 4.550 -0.000 0.000 0.335 230 Y C -1.226 174.865 175.900 0.317 0.000 1.155 230 Y CA -1.140 57.152 58.100 0.319 0.000 1.046 230 Y CB 1.311 39.869 38.460 0.164 0.000 1.303 230 Y HN 0.258 nan 8.280 nan 0.000 0.460 231 T N 3.554 118.249 114.554 0.234 0.000 2.807 231 T HA 0.586 4.936 4.350 -0.000 0.000 0.279 231 T C -0.459 174.228 174.700 -0.022 0.000 0.993 231 T CA -0.512 61.539 62.100 -0.083 0.000 0.970 231 T CB 0.958 69.678 68.868 -0.247 0.000 0.950 231 T HN 0.589 nan 8.240 nan 0.000 0.441 232 I N 2.819 123.270 120.570 -0.199 0.000 2.365 232 I HA 0.427 4.597 4.170 -0.000 0.000 0.291 232 I C -0.387 175.396 176.117 -0.556 0.000 1.004 232 I CA -0.840 60.262 61.300 -0.330 0.000 1.311 232 I CB 1.235 38.949 38.000 -0.477 0.000 1.401 232 I HN 0.245 nan 8.210 nan 0.000 0.491 233 V N 5.466 125.119 119.914 -0.436 0.000 2.444 233 V HA 0.622 4.742 4.120 -0.000 0.000 0.294 233 V C -0.016 175.705 176.094 -0.621 0.000 1.022 233 V CA -0.262 61.682 62.300 -0.594 0.000 0.850 233 V CB 1.196 32.668 31.823 -0.585 0.000 0.992 233 V HN 0.955 nan 8.190 nan 0.000 0.426 234 S N 3.752 119.111 115.700 -0.568 0.000 2.790 234 S HA 0.863 5.333 4.470 -0.000 0.000 0.292 234 S C -0.897 173.756 174.600 0.090 0.000 1.197 234 S CA -0.772 57.368 58.200 -0.100 0.000 0.851 234 S CB 2.064 65.318 63.200 0.091 0.000 1.217 234 S HN 0.745 nan 8.310 nan 0.000 0.526 235 K N 0.000 120.548 120.400 0.246 0.000 2.780 235 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 235 K CA 0.000 56.407 56.287 0.199 0.000 0.838 235 K CB 0.000 32.570 32.500 0.117 0.000 1.064 235 K HN 0.000 nan 8.250 nan 0.000 0.543