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 3bch_1_A DATA FIRST_RESID 9 DATA SEQUENCE QMKEEDVLKF LAAGTHLGGT NLDFQMEQYI YKRKSDGIYI INLKRTWEKL DATA SEQUENCE LLAARAIVAI ENPADVSVIS SRNTGQRAVL KFAAATGATP IAGRFTPGTF DATA SEQUENCE TNQIQAAFRE PRLLVVTDPR ADHQPLTEAS YVNLPTIALC NTDSPLRYVD DATA SEQUENCE IAIPCNNKGA HSVGLMWWML AREVLRMRGT ISREHPWEVM PDLYFYR 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.972 176.000 -0.047 0.000 1.003 9 Q CA 0.000 55.855 55.803 0.087 0.000 1.022 9 Q CB 0.000 28.870 28.738 0.219 0.000 1.108 10 M N 2.750 122.193 119.600 -0.261 0.000 2.238 10 M HA 0.183 4.662 4.480 -0.001 0.000 0.350 10 M C -0.677 175.366 176.300 -0.427 0.000 1.321 10 M CA 0.602 55.456 55.300 -0.743 0.000 1.097 10 M CB 0.516 32.818 32.600 -0.496 0.000 1.713 10 M HN -0.118 nan 8.290 nan 0.000 0.455 11 K N 3.611 123.715 120.400 -0.493 0.000 2.185 11 K HA 0.110 4.429 4.320 -0.001 0.000 0.271 11 K C 0.573 177.055 176.600 -0.197 0.000 1.013 11 K CA -0.412 55.718 56.287 -0.261 0.000 0.943 11 K CB 0.894 33.267 32.500 -0.212 0.000 0.998 11 K HN 0.707 nan 8.250 nan 0.000 0.468 12 E N 1.625 121.755 120.200 -0.117 0.000 2.085 12 E HA -0.247 4.102 4.350 -0.001 0.000 0.194 12 E C 1.165 177.718 176.600 -0.078 0.000 0.994 12 E CA 1.660 58.012 56.400 -0.080 0.000 0.801 12 E CB 0.133 29.802 29.700 -0.051 0.000 0.743 12 E HN 0.476 nan 8.360 nan 0.000 0.453 13 E N 0.688 120.840 120.200 -0.080 0.000 2.204 13 E HA -0.153 4.196 4.350 -0.001 0.000 0.194 13 E C 1.494 178.027 176.600 -0.111 0.000 0.989 13 E CA 1.036 57.396 56.400 -0.067 0.000 0.824 13 E CB 0.039 29.718 29.700 -0.035 0.000 0.756 13 E HN 0.206 nan 8.360 nan 0.000 0.477 14 D N -0.165 120.124 120.400 -0.185 0.000 2.162 14 D HA -0.064 4.576 4.640 -0.001 0.000 0.203 14 D C 1.983 178.081 176.300 -0.336 0.000 0.967 14 D CA 0.597 54.393 54.000 -0.340 0.000 0.840 14 D CB -0.081 40.439 40.800 -0.468 0.000 0.972 14 D HN 0.029 nan 8.370 nan 0.000 0.482 15 V N 1.454 121.303 119.914 -0.107 0.000 2.287 15 V HA -0.237 3.882 4.120 -0.001 0.000 0.248 15 V C 2.662 178.795 176.094 0.065 0.000 1.053 15 V CA 1.249 63.596 62.300 0.080 0.000 1.027 15 V CB -0.515 31.323 31.823 0.024 0.000 0.646 15 V HN 0.208 nan 8.190 nan 0.000 0.447 16 L N -0.755 120.462 121.223 -0.009 0.000 2.083 16 L HA -0.189 4.150 4.340 -0.001 0.000 0.209 16 L C 2.613 179.493 176.870 0.016 0.000 1.083 16 L CA 1.640 56.483 54.840 0.005 0.000 0.752 16 L CB -0.608 41.442 42.059 -0.015 0.000 0.899 16 L HN 0.302 nan 8.230 nan 0.000 0.433 17 K N -0.438 119.933 120.400 -0.048 0.000 2.002 17 K HA -0.160 4.160 4.320 -0.001 0.000 0.209 17 K C 2.108 178.746 176.600 0.063 0.000 1.048 17 K CA 1.386 57.640 56.287 -0.055 0.000 0.930 17 K CB -0.244 32.147 32.500 -0.182 0.000 0.714 17 K HN 0.019 nan 8.250 nan 0.000 0.438 18 F N 1.455 121.457 119.950 0.087 0.000 2.091 18 F HA -0.233 4.294 4.527 -0.001 0.000 0.299 18 F C 2.296 178.181 175.800 0.141 0.000 1.103 18 F CA 1.037 59.105 58.000 0.113 0.000 1.228 18 F CB -0.911 38.149 39.000 0.100 0.000 0.984 18 F HN 0.007 nan 8.300 nan 0.000 0.477 19 L N -0.322 121.085 121.223 0.307 0.000 2.017 19 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 19 L C 2.525 179.514 176.870 0.199 0.000 1.073 19 L CA 1.640 56.614 54.840 0.223 0.000 0.745 19 L CB -0.651 41.462 42.059 0.090 0.000 0.894 19 L HN 0.113 nan 8.230 nan 0.000 0.432 20 A N -0.424 122.483 122.820 0.144 0.000 1.933 20 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 20 A C 2.259 179.920 177.584 0.128 0.000 1.175 20 A CA 1.664 53.772 52.037 0.118 0.000 0.628 20 A CB -0.830 18.232 19.000 0.104 0.000 0.814 20 A HN 0.577 nan 8.150 nan 0.000 0.444 21 A N -1.792 121.125 122.820 0.163 0.000 2.208 21 A HA 0.412 4.731 4.320 -0.001 0.000 0.209 21 A C 1.756 179.382 177.584 0.069 0.000 1.161 21 A CA 1.158 53.276 52.037 0.135 0.000 0.782 21 A CB -0.918 18.184 19.000 0.170 0.000 0.816 21 A HN 1.915 nan 8.150 nan 0.000 0.477 22 G N -0.997 107.858 108.800 0.092 0.000 2.221 22 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.265 22 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.265 22 G C 0.701 175.514 174.900 -0.145 0.000 1.041 22 G CA 0.810 45.869 45.100 -0.068 0.000 0.807 22 G HN 0.422 nan 8.290 nan 0.000 0.502 23 T N 0.445 115.038 114.554 0.066 0.000 2.915 23 T HA -0.096 4.253 4.350 -0.001 0.000 0.269 23 T C 2.060 176.720 174.700 -0.066 0.000 1.071 23 T CA 1.603 63.725 62.100 0.038 0.000 1.132 23 T CB -0.322 68.651 68.868 0.175 0.000 0.878 23 T HN 0.884 nan 8.240 nan 0.000 0.479 24 H N 0.405 119.458 119.070 -0.029 0.000 2.555 24 H HA 0.178 4.733 4.556 -0.001 0.000 0.269 24 H C 0.558 175.892 175.328 0.010 0.000 0.988 24 H CA 0.128 56.155 56.048 -0.035 0.000 1.178 24 H CB -0.585 29.163 29.762 -0.023 0.000 1.373 24 H HN 0.308 nan 8.280 nan 0.000 0.588 25 L N 2.458 123.419 121.223 -0.438 0.000 2.283 25 L HA 0.309 4.648 4.340 -0.001 0.000 0.287 25 L C 1.019 177.840 176.870 -0.080 0.000 1.073 25 L CA -0.307 54.373 54.840 -0.267 0.000 0.822 25 L CB 1.273 43.140 42.059 -0.321 0.000 1.186 25 L HN 0.266 nan 8.230 nan 0.000 0.436 26 G N 2.162 110.971 108.800 0.015 0.000 2.574 26 G HA2 0.623 4.582 3.960 -0.001 0.000 0.248 26 G HA3 0.623 4.582 3.960 -0.001 0.000 0.248 26 G C 0.026 174.967 174.900 0.069 0.000 1.422 26 G CA 0.000 45.136 45.100 0.059 0.000 1.051 26 G HN 0.639 nan 8.290 nan 0.000 0.560 27 G N -2.381 106.484 108.800 0.107 0.000 2.938 27 G HA2 0.437 4.396 3.960 -0.001 0.000 0.258 27 G HA3 0.437 4.396 3.960 -0.001 0.000 0.258 27 G C 1.008 176.014 174.900 0.176 0.000 1.356 27 G CA 0.785 45.947 45.100 0.102 0.000 1.052 27 G HN 0.902 nan 8.290 nan 0.000 0.550 28 T N -2.533 112.101 114.554 0.132 0.000 3.067 28 T HA 0.106 4.455 4.350 -0.001 0.000 0.261 28 T C 0.663 175.511 174.700 0.246 0.000 1.110 28 T CA 0.252 62.437 62.100 0.142 0.000 1.113 28 T CB -0.294 68.610 68.868 0.061 0.000 0.917 28 T HN 0.340 nan 8.240 nan 0.000 0.499 29 N N 0.556 119.375 118.700 0.198 0.000 2.417 29 N HA 0.624 5.363 4.740 -0.001 0.000 0.300 29 N C -1.774 173.773 175.510 0.061 0.000 1.102 29 N CA -0.892 52.249 53.050 0.151 0.000 0.886 29 N CB 1.747 40.282 38.487 0.080 0.000 1.203 29 N HN 0.074 nan 8.380 nan 0.000 0.496 30 L N 1.317 122.518 121.223 -0.036 0.000 2.404 30 L HA 0.326 4.665 4.340 -0.001 0.000 0.272 30 L C -0.865 175.952 176.870 -0.088 0.000 0.980 30 L CA -0.574 54.133 54.840 -0.222 0.000 0.836 30 L CB 1.290 42.973 42.059 -0.627 0.000 1.238 30 L HN 0.537 nan 8.230 nan 0.000 0.408 31 D N 3.346 123.706 120.400 -0.066 0.000 2.389 31 D HA -0.027 4.612 4.640 -0.001 0.000 0.247 31 D C 1.176 177.462 176.300 -0.025 0.000 1.128 31 D CA 0.035 54.031 54.000 -0.006 0.000 0.884 31 D CB 0.861 41.633 40.800 -0.046 0.000 1.194 31 D HN 0.598 nan 8.370 nan 0.000 0.441 32 F N 2.523 122.425 119.950 -0.080 0.000 2.202 32 F HA -0.149 4.377 4.527 -0.001 0.000 0.301 32 F C 1.847 177.588 175.800 -0.097 0.000 1.082 32 F CA 0.768 58.716 58.000 -0.086 0.000 1.313 32 F CB -0.297 38.663 39.000 -0.067 0.000 1.024 32 F HN 0.343 nan 8.300 nan 0.000 0.495 33 Q N -0.190 119.088 119.800 -0.870 0.000 2.435 33 Q HA 0.041 4.380 4.340 -0.001 0.000 0.207 33 Q C 1.699 177.492 176.000 -0.345 0.000 0.956 33 Q CA 0.463 55.857 55.803 -0.682 0.000 0.917 33 Q CB 0.010 28.314 28.738 -0.725 0.000 0.997 33 Q HN 0.480 nan 8.270 nan 0.000 0.497 34 M N -0.317 119.147 119.600 -0.227 0.000 2.509 34 M HA -0.014 4.465 4.480 -0.001 0.000 0.250 34 M C 1.649 177.856 176.300 -0.155 0.000 1.132 34 M CA 0.678 55.929 55.300 -0.082 0.000 1.080 34 M CB -0.174 32.404 32.600 -0.035 0.000 1.408 34 M HN 0.250 nan 8.290 nan 0.000 0.484 35 E N 1.548 121.624 120.200 -0.208 0.000 2.130 35 E HA -0.267 4.082 4.350 -0.001 0.000 0.196 35 E C 1.802 178.286 176.600 -0.192 0.000 0.998 35 E CA 1.706 57.998 56.400 -0.180 0.000 0.806 35 E CB 0.007 29.634 29.700 -0.123 0.000 0.738 35 E HN 0.695 nan 8.360 nan 0.000 0.459 36 Q N -1.044 118.551 119.800 -0.342 0.000 2.439 36 Q HA -0.181 4.158 4.340 -0.001 0.000 0.211 36 Q C 0.666 176.438 176.000 -0.380 0.000 0.978 36 Q CA 1.244 56.795 55.803 -0.420 0.000 0.897 36 Q CB -0.155 28.213 28.738 -0.617 0.000 0.956 36 Q HN 0.432 nan 8.270 nan 0.000 0.483 37 Y N 0.532 120.811 120.300 -0.036 0.000 2.445 37 Y HA 0.273 4.823 4.550 -0.001 0.000 0.247 37 Y C 0.718 176.631 175.900 0.021 0.000 1.129 37 Y CA -1.508 56.584 58.100 -0.014 0.000 1.251 37 Y CB 0.353 38.787 38.460 -0.042 0.000 1.176 37 Y HN 0.184 nan 8.280 nan 0.000 0.522 38 I N -3.774 116.874 120.570 0.131 0.000 2.677 38 I HA 0.295 4.465 4.170 -0.001 0.000 0.305 38 I C 0.576 176.818 176.117 0.208 0.000 0.988 38 I CA -0.824 60.573 61.300 0.161 0.000 1.260 38 I CB 0.627 38.695 38.000 0.114 0.000 1.410 38 I HN -0.029 nan 8.210 nan 0.000 0.523 39 Y N 2.172 122.537 120.300 0.109 0.000 2.472 39 Y HA 0.385 4.934 4.550 -0.001 0.000 0.288 39 Y C 0.446 176.401 175.900 0.092 0.000 1.154 39 Y CA 0.967 59.117 58.100 0.084 0.000 1.238 39 Y CB 0.462 38.962 38.460 0.067 0.000 1.287 39 Y HN 0.737 nan 8.280 nan 0.000 0.524 40 K N -0.474 120.037 120.400 0.185 0.000 2.571 40 K HA 0.416 4.736 4.320 -0.001 0.000 0.289 40 K C -1.618 175.043 176.600 0.103 0.000 1.028 40 K CA -1.139 55.194 56.287 0.077 0.000 0.895 40 K CB 2.151 34.675 32.500 0.040 0.000 1.534 40 K HN -0.016 nan 8.250 nan 0.000 0.421 41 R N 1.184 121.663 120.500 -0.036 0.000 2.534 41 R HA 0.308 4.647 4.340 -0.001 0.000 0.301 41 R C -0.826 175.394 176.300 -0.133 0.000 0.961 41 R CA -0.799 55.164 56.100 -0.229 0.000 0.871 41 R CB 1.389 31.363 30.300 -0.544 0.000 1.170 41 R HN 0.520 nan 8.270 nan 0.000 0.446 42 K N 0.844 121.176 120.400 -0.114 0.000 2.090 42 K HA 0.091 4.411 4.320 -0.001 0.000 0.250 42 K C 1.147 177.700 176.600 -0.078 0.000 1.004 42 K CA 0.074 56.326 56.287 -0.059 0.000 0.919 42 K CB 1.479 33.966 32.500 -0.022 0.000 1.045 42 K HN 0.801 nan 8.250 nan 0.000 0.471 43 S N 0.140 115.811 115.700 -0.047 0.000 2.399 43 S HA -0.174 4.296 4.470 -0.001 0.000 0.231 43 S C 1.042 175.615 174.600 -0.044 0.000 1.022 43 S CA 1.580 59.754 58.200 -0.044 0.000 0.983 43 S CB -0.313 62.872 63.200 -0.026 0.000 0.803 43 S HN 0.653 nan 8.310 nan 0.000 0.480 44 D N 0.857 121.235 120.400 -0.038 0.000 2.378 44 D HA 0.163 4.803 4.640 -0.001 0.000 0.227 44 D C 1.478 177.748 176.300 -0.050 0.000 1.012 44 D CA 0.768 54.748 54.000 -0.033 0.000 0.905 44 D CB -0.986 39.803 40.800 -0.019 0.000 0.895 44 D HN 0.681 nan 8.370 nan 0.000 0.532 45 G N -0.133 108.614 108.800 -0.089 0.000 2.199 45 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.254 45 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.254 45 G C 0.153 174.942 174.900 -0.186 0.000 0.982 45 G CA 0.150 45.167 45.100 -0.139 0.000 0.632 45 G HN 0.367 nan 8.290 nan 0.000 0.529 46 I N 1.334 121.835 120.570 -0.115 0.000 2.533 46 I HA 0.256 4.425 4.170 -0.001 0.000 0.284 46 I C 0.669 176.726 176.117 -0.100 0.000 1.109 46 I CA -0.864 60.404 61.300 -0.054 0.000 1.412 46 I CB -0.174 37.825 38.000 -0.003 0.000 1.396 46 I HN 0.055 nan 8.210 nan 0.000 0.543 47 Y N 5.773 126.095 120.300 0.036 0.000 2.377 47 Y HA 0.193 4.742 4.550 -0.001 0.000 0.330 47 Y C 0.664 176.605 175.900 0.069 0.000 1.108 47 Y CA -0.152 57.978 58.100 0.051 0.000 1.308 47 Y CB 0.657 39.144 38.460 0.044 0.000 1.216 47 Y HN 0.256 nan 8.280 nan 0.000 0.518 48 I N 5.587 126.311 120.570 0.257 0.000 2.331 48 I HA 0.188 4.357 4.170 -0.001 0.000 0.292 48 I C 0.130 176.392 176.117 0.241 0.000 0.998 48 I CA -0.822 60.622 61.300 0.240 0.000 1.267 48 I CB 0.616 38.764 38.000 0.247 0.000 1.386 48 I HN 0.493 nan 8.210 nan 0.000 0.476 49 I N 5.976 126.653 120.570 0.179 0.000 2.441 49 I HA 0.065 4.234 4.170 -0.001 0.000 0.287 49 I C 0.952 177.133 176.117 0.107 0.000 1.049 49 I CA -0.222 61.155 61.300 0.128 0.000 1.381 49 I CB 0.346 38.374 38.000 0.047 0.000 1.409 49 I HN 0.480 nan 8.210 nan 0.000 0.523 50 N N 6.297 125.074 118.700 0.128 0.000 2.399 50 N HA 0.020 4.760 4.740 -0.001 0.000 0.259 50 N C 0.584 176.092 175.510 -0.004 0.000 1.160 50 N CA -0.140 52.957 53.050 0.080 0.000 0.946 50 N CB 0.824 39.421 38.487 0.183 0.000 1.156 50 N HN 0.471 nan 8.380 nan 0.000 0.489 51 L N 4.082 125.254 121.223 -0.084 0.000 2.265 51 L HA -0.059 4.280 4.340 -0.001 0.000 0.215 51 L C 1.865 178.708 176.870 -0.045 0.000 1.117 51 L CA 1.329 56.061 54.840 -0.179 0.000 0.782 51 L CB -0.512 41.404 42.059 -0.238 0.000 0.914 51 L HN 0.526 nan 8.230 nan 0.000 0.441 52 K N -1.097 119.318 120.400 0.025 0.000 2.097 52 K HA -0.116 4.204 4.320 -0.001 0.000 0.206 52 K C 2.159 178.845 176.600 0.145 0.000 1.049 52 K CA 0.864 57.222 56.287 0.118 0.000 0.933 52 K CB -0.026 32.529 32.500 0.092 0.000 0.717 52 K HN 0.148 nan 8.250 nan 0.000 0.442 53 R N 0.246 120.801 120.500 0.093 0.000 2.075 53 R HA -0.038 4.302 4.340 -0.001 0.000 0.232 53 R C 2.305 178.582 176.300 -0.040 0.000 1.126 53 R CA 1.497 57.640 56.100 0.072 0.000 0.963 53 R CB -1.187 29.212 30.300 0.166 0.000 0.858 53 R HN 0.236 nan 8.270 nan 0.000 0.435 54 T N 1.302 115.808 114.554 -0.080 0.000 2.624 54 T HA -0.236 4.113 4.350 -0.001 0.000 0.268 54 T C 1.419 176.135 174.700 0.027 0.000 1.041 54 T CA 1.595 63.620 62.100 -0.125 0.000 1.159 54 T CB -0.412 68.281 68.868 -0.291 0.000 0.863 54 T HN 0.503 nan 8.240 nan 0.000 0.434 55 W N 1.849 123.124 121.300 -0.041 0.000 2.355 55 W HA -0.167 4.492 4.660 -0.001 0.000 0.309 55 W C 2.072 178.605 176.519 0.024 0.000 1.206 55 W CA 1.504 58.893 57.345 0.075 0.000 1.284 55 W CB -0.232 29.309 29.460 0.136 0.000 1.145 55 W HN 0.423 nan 8.180 nan 0.000 0.502 56 E N 0.199 120.387 120.200 -0.020 0.000 2.085 56 E HA -0.255 4.095 4.350 -0.001 0.000 0.194 56 E C 2.125 178.606 176.600 -0.199 0.000 0.994 56 E CA 1.501 57.819 56.400 -0.137 0.000 0.801 56 E CB -0.180 29.520 29.700 0.000 0.000 0.743 56 E HN -0.008 nan 8.360 nan 0.000 0.453 57 K N 0.341 120.640 120.400 -0.169 0.000 2.155 57 K HA -0.076 4.243 4.320 -0.001 0.000 0.203 57 K C 2.035 178.506 176.600 -0.214 0.000 1.052 57 K CA 0.415 56.587 56.287 -0.192 0.000 0.948 57 K CB -0.354 31.997 32.500 -0.250 0.000 0.728 57 K HN 0.088 nan 8.250 nan 0.000 0.448 58 L N 1.275 122.360 121.223 -0.230 0.000 2.042 58 L HA -0.103 4.236 4.340 -0.001 0.000 0.210 58 L C 2.103 178.784 176.870 -0.314 0.000 1.076 58 L CA 1.438 56.136 54.840 -0.237 0.000 0.749 58 L CB -0.767 41.187 42.059 -0.175 0.000 0.893 58 L HN 0.081 nan 8.230 nan 0.000 0.432 59 L N -1.892 119.057 121.223 -0.456 0.000 2.056 59 L HA -0.213 4.126 4.340 -0.001 0.000 0.207 59 L C 2.450 179.173 176.870 -0.245 0.000 1.078 59 L CA 0.718 55.305 54.840 -0.421 0.000 0.749 59 L CB -0.551 41.188 42.059 -0.533 0.000 0.901 59 L HN 0.265 nan 8.230 nan 0.000 0.433 60 L N 0.231 121.331 121.223 -0.205 0.000 2.012 60 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 60 L C 2.676 179.475 176.870 -0.117 0.000 1.073 60 L CA 2.004 56.763 54.840 -0.135 0.000 0.748 60 L CB -0.579 41.413 42.059 -0.112 0.000 0.891 60 L HN 0.165 nan 8.230 nan 0.000 0.431 61 A N -0.620 122.119 122.820 -0.134 0.000 1.908 61 A HA -0.159 4.161 4.320 -0.001 0.000 0.218 61 A C 2.444 179.980 177.584 -0.079 0.000 1.181 61 A CA 1.930 53.901 52.037 -0.111 0.000 0.627 61 A CB -1.216 17.697 19.000 -0.144 0.000 0.818 61 A HN 0.574 nan 8.150 nan 0.000 0.445 62 A N -0.576 122.184 122.820 -0.099 0.000 1.902 62 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 62 A C 2.239 179.787 177.584 -0.060 0.000 1.181 62 A CA 1.740 53.738 52.037 -0.066 0.000 0.623 62 A CB -0.500 18.430 19.000 -0.117 0.000 0.818 62 A HN 0.542 nan 8.150 nan 0.000 0.443 63 R N -0.538 119.913 120.500 -0.083 0.000 2.083 63 R HA -0.157 4.183 4.340 -0.001 0.000 0.237 63 R C 2.380 178.655 176.300 -0.042 0.000 1.137 63 R CA 1.561 57.621 56.100 -0.066 0.000 0.951 63 R CB -0.416 29.839 30.300 -0.075 0.000 0.851 63 R HN 0.478 nan 8.270 nan 0.000 0.434 64 A N 0.589 123.385 122.820 -0.040 0.000 1.933 64 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 64 A C 2.131 179.713 177.584 -0.004 0.000 1.175 64 A CA 1.385 53.408 52.037 -0.024 0.000 0.628 64 A CB -0.466 18.516 19.000 -0.030 0.000 0.814 64 A HN 0.349 nan 8.150 nan 0.000 0.444 65 I N -0.658 119.918 120.570 0.010 0.000 2.252 65 I HA -0.180 3.989 4.170 -0.001 0.000 0.245 65 I C 2.265 178.404 176.117 0.036 0.000 1.102 65 I CA 0.919 62.250 61.300 0.051 0.000 1.385 65 I CB -0.180 37.889 38.000 0.116 0.000 1.064 65 I HN 0.141 nan 8.210 nan 0.000 0.414 66 V N 1.012 120.931 119.914 0.008 0.000 2.490 66 V HA -0.244 3.875 4.120 -0.001 0.000 0.250 66 V C 2.547 178.636 176.094 -0.009 0.000 1.061 66 V CA 1.763 64.057 62.300 -0.011 0.000 1.064 66 V CB -0.849 30.953 31.823 -0.036 0.000 0.670 66 V HN 0.496 nan 8.190 nan 0.000 0.461 67 A N -0.382 122.433 122.820 -0.008 0.000 2.172 67 A HA 0.032 4.351 4.320 -0.001 0.000 0.216 67 A C 1.076 178.661 177.584 0.002 0.000 1.154 67 A CA 0.569 52.602 52.037 -0.007 0.000 0.701 67 A CB -0.417 18.577 19.000 -0.010 0.000 0.789 67 A HN 0.389 nan 8.150 nan 0.000 0.465 68 I N 1.170 121.746 120.570 0.010 0.000 2.363 68 I HA 0.119 4.288 4.170 -0.001 0.000 0.292 68 I C 0.775 176.902 176.117 0.017 0.000 1.075 68 I CA -0.007 61.303 61.300 0.018 0.000 1.333 68 I CB 0.243 38.261 38.000 0.029 0.000 1.415 68 I HN 0.259 nan 8.210 nan 0.000 0.502 69 E N 3.745 123.955 120.200 0.016 0.000 2.106 69 E HA -0.159 4.190 4.350 -0.001 0.000 0.192 69 E C 0.717 177.325 176.600 0.012 0.000 0.984 69 E CA 1.042 57.449 56.400 0.012 0.000 0.806 69 E CB -0.026 29.682 29.700 0.014 0.000 0.750 69 E HN 0.504 nan 8.360 nan 0.000 0.458 70 N N 0.298 119.009 118.700 0.019 0.000 2.457 70 N HA 0.098 4.837 4.740 -0.001 0.000 0.250 70 N C -2.231 173.295 175.510 0.027 0.000 0.982 70 N CA -2.300 50.761 53.050 0.019 0.000 0.941 70 N CB 1.235 39.734 38.487 0.020 0.000 1.120 70 N HN -0.260 nan 8.380 nan 0.000 0.505 71 P HA -0.098 nan 4.420 nan 0.000 0.217 71 P C 0.671 178.004 177.300 0.055 0.000 1.148 71 P CA 1.100 64.221 63.100 0.035 0.000 0.828 71 P CB 0.193 31.903 31.700 0.017 0.000 0.783 72 A N -0.398 122.449 122.820 0.045 0.000 2.121 72 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 72 A C 1.689 179.310 177.584 0.062 0.000 1.154 72 A CA 1.418 53.488 52.037 0.054 0.000 0.679 72 A CB -1.042 17.981 19.000 0.040 0.000 0.795 72 A HN 0.076 nan 8.150 nan 0.000 0.458 73 D N -0.375 120.058 120.400 0.054 0.000 2.363 73 D HA 0.075 4.714 4.640 -0.001 0.000 0.226 73 D C 0.095 176.427 176.300 0.053 0.000 1.020 73 D CA 0.402 54.431 54.000 0.049 0.000 0.892 73 D CB 0.112 40.936 40.800 0.040 0.000 0.900 73 D HN 0.186 nan 8.370 nan 0.000 0.531 74 V N 1.064 121.026 119.914 0.080 0.000 2.406 74 V HA 0.200 4.319 4.120 -0.001 0.000 0.272 74 V C 0.515 176.687 176.094 0.130 0.000 1.043 74 V CA -0.409 61.954 62.300 0.106 0.000 0.915 74 V CB 1.585 33.501 31.823 0.154 0.000 0.988 74 V HN -0.128 nan 8.190 nan 0.000 0.466 75 S N 3.658 119.430 115.700 0.121 0.000 2.489 75 S HA 0.702 5.171 4.470 -0.001 0.000 0.291 75 S C -0.292 174.399 174.600 0.153 0.000 1.151 75 S CA -0.598 57.694 58.200 0.154 0.000 1.082 75 S CB 1.690 65.016 63.200 0.210 0.000 1.019 75 S HN 0.790 nan 8.310 nan 0.000 0.492 76 V N 1.978 121.967 119.914 0.124 0.000 2.588 76 V HA 0.723 4.843 4.120 -0.001 0.000 0.304 76 V C -0.751 175.336 176.094 -0.012 0.000 1.042 76 V CA -0.628 61.710 62.300 0.063 0.000 0.877 76 V CB 1.128 32.907 31.823 -0.073 0.000 0.996 76 V HN 0.809 nan 8.190 nan 0.000 0.425 77 I N 3.452 124.040 120.570 0.030 0.000 2.545 77 I HA 0.699 4.868 4.170 -0.001 0.000 0.292 77 I C -0.402 175.721 176.117 0.011 0.000 1.040 77 I CA -0.355 60.953 61.300 0.014 0.000 1.068 77 I CB 2.342 40.356 38.000 0.023 0.000 1.251 77 I HN 0.827 nan 8.210 nan 0.000 0.424 78 S N 2.526 118.206 115.700 -0.035 0.000 2.750 78 S HA 0.228 4.698 4.470 -0.001 0.000 0.276 78 S C 0.593 175.176 174.600 -0.028 0.000 1.165 78 S CA -0.370 57.823 58.200 -0.011 0.000 1.047 78 S CB 1.263 64.446 63.200 -0.029 0.000 1.056 78 S HN 0.763 nan 8.310 nan 0.000 0.481 79 S N 4.648 120.334 115.700 -0.022 0.000 2.371 79 S HA 0.115 4.584 4.470 -0.001 0.000 0.224 79 S C 0.832 175.409 174.600 -0.039 0.000 1.029 79 S CA 0.129 58.314 58.200 -0.026 0.000 0.978 79 S CB -0.380 62.805 63.200 -0.025 0.000 0.833 79 S HN 0.763 nan 8.310 nan 0.000 0.466 80 R N 3.016 123.495 120.500 -0.036 0.000 2.585 80 R HA 0.110 4.449 4.340 -0.001 0.000 0.275 80 R C 1.310 177.531 176.300 -0.133 0.000 1.018 80 R CA 0.362 56.423 56.100 -0.066 0.000 1.072 80 R CB 0.218 30.496 30.300 -0.036 0.000 0.953 80 R HN 0.587 nan 8.270 nan 0.000 0.419 81 N N 1.985 120.549 118.700 -0.226 0.000 2.137 81 N HA -0.201 4.539 4.740 -0.001 0.000 0.190 81 N C 0.857 176.001 175.510 -0.610 0.000 1.017 81 N CA 2.172 54.961 53.050 -0.435 0.000 0.859 81 N CB -0.766 37.366 38.487 -0.592 0.000 1.002 81 N HN 0.485 nan 8.380 nan 0.000 0.428 82 T N -0.979 113.302 114.554 -0.455 0.000 2.737 82 T HA -0.079 4.270 4.350 -0.001 0.000 0.269 82 T C 1.712 176.423 174.700 0.018 0.000 1.040 82 T CA 1.833 63.823 62.100 -0.184 0.000 1.142 82 T CB -0.746 68.115 68.868 -0.013 0.000 0.861 82 T HN 0.645 nan 8.240 nan 0.000 0.456 83 G N -0.333 108.469 108.800 0.005 0.000 3.159 83 G HA2 0.141 4.100 3.960 -0.001 0.000 0.232 83 G HA3 0.141 4.100 3.960 -0.001 0.000 0.232 83 G C 1.231 176.085 174.900 -0.076 0.000 1.116 83 G CA -0.250 44.885 45.100 0.058 0.000 0.767 83 G HN 0.410 nan 8.290 nan 0.000 0.547 84 Q N 0.030 119.781 119.800 -0.083 0.000 2.046 84 Q HA -0.041 4.299 4.340 -0.001 0.000 0.200 84 Q C 2.525 178.472 176.000 -0.088 0.000 0.975 84 Q CA 1.143 56.887 55.803 -0.099 0.000 0.836 84 Q CB -0.082 28.606 28.738 -0.084 0.000 0.896 84 Q HN 0.430 nan 8.270 nan 0.000 0.428 85 R N 0.535 121.026 120.500 -0.015 0.000 2.073 85 R HA -0.162 4.177 4.340 -0.001 0.000 0.234 85 R C 2.201 178.445 176.300 -0.093 0.000 1.134 85 R CA 1.326 57.417 56.100 -0.015 0.000 0.952 85 R CB -0.313 30.036 30.300 0.082 0.000 0.850 85 R HN 0.239 nan 8.270 nan 0.000 0.433 86 A N 0.707 123.511 122.820 -0.026 0.000 1.892 86 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 86 A C 2.311 179.729 177.584 -0.277 0.000 1.188 86 A CA 2.117 54.157 52.037 0.005 0.000 0.631 86 A CB -1.021 18.128 19.000 0.250 0.000 0.822 86 A HN 0.390 nan 8.150 nan 0.000 0.447 87 V N -1.904 117.676 119.914 -0.556 0.000 2.427 87 V HA -0.175 3.944 4.120 -0.001 0.000 0.248 87 V C 2.279 178.223 176.094 -0.250 0.000 1.051 87 V CA 1.938 63.835 62.300 -0.673 0.000 1.048 87 V CB -0.993 30.386 31.823 -0.740 0.000 0.666 87 V HN 0.446 nan 8.190 nan 0.000 0.456 88 L N -0.514 120.598 121.223 -0.185 0.000 2.046 88 L HA -0.077 4.263 4.340 -0.001 0.000 0.208 88 L C 2.956 179.760 176.870 -0.109 0.000 1.077 88 L CA 1.662 56.437 54.840 -0.109 0.000 0.747 88 L CB -0.663 41.340 42.059 -0.093 0.000 0.896 88 L HN 0.252 nan 8.230 nan 0.000 0.432 89 K N -0.356 119.911 120.400 -0.220 0.000 2.062 89 K HA -0.140 4.180 4.320 -0.001 0.000 0.205 89 K C 2.058 178.608 176.600 -0.083 0.000 1.051 89 K CA 1.280 57.362 56.287 -0.342 0.000 0.941 89 K CB -0.618 31.281 32.500 -1.001 0.000 0.719 89 K HN 0.134 nan 8.250 nan 0.000 0.440 90 F N 2.050 121.981 119.950 -0.032 0.000 2.095 90 F HA -0.263 4.264 4.527 -0.001 0.000 0.298 90 F C 2.169 178.043 175.800 0.123 0.000 1.104 90 F CA 1.730 59.881 58.000 0.251 0.000 1.232 90 F CB -0.318 38.864 39.000 0.304 0.000 0.987 90 F HN 0.031 nan 8.300 nan 0.000 0.475 91 A N 0.362 123.332 122.820 0.249 0.000 1.902 91 A HA -0.057 4.262 4.320 -0.001 0.000 0.217 91 A C 2.421 180.024 177.584 0.031 0.000 1.181 91 A CA 1.803 53.928 52.037 0.147 0.000 0.623 91 A CB -1.615 17.450 19.000 0.108 0.000 0.818 91 A HN 0.527 nan 8.150 nan 0.000 0.443 92 A N -0.162 122.664 122.820 0.011 0.000 1.908 92 A HA 0.105 4.425 4.320 -0.001 0.000 0.218 92 A C 2.471 180.056 177.584 0.001 0.000 1.181 92 A CA 2.267 54.304 52.037 -0.000 0.000 0.627 92 A CB -0.946 18.046 19.000 -0.013 0.000 0.818 92 A HN 1.087 nan 8.150 nan 0.000 0.445 93 A N -1.033 121.789 122.820 0.004 0.000 1.968 93 A HA 0.034 4.353 4.320 -0.001 0.000 0.217 93 A C 2.266 179.792 177.584 -0.096 0.000 1.169 93 A CA 2.264 54.313 52.037 0.021 0.000 0.638 93 A CB -0.692 18.402 19.000 0.157 0.000 0.812 93 A HN 0.802 nan 8.150 nan 0.000 0.446 94 T N -6.350 108.083 114.554 -0.202 0.000 2.971 94 T HA 0.436 4.785 4.350 -0.001 0.000 0.252 94 T C 1.354 175.994 174.700 -0.100 0.000 1.022 94 T CA 1.115 63.070 62.100 -0.240 0.000 0.980 94 T CB 0.480 69.040 68.868 -0.514 0.000 1.044 94 T HN 1.662 nan 8.240 nan 0.000 0.501 95 G N 1.500 110.273 108.800 -0.045 0.000 2.157 95 G HA2 0.020 3.979 3.960 -0.001 0.000 0.239 95 G HA3 0.020 3.979 3.960 -0.001 0.000 0.239 95 G C 0.366 175.293 174.900 0.045 0.000 0.982 95 G CA -0.050 45.051 45.100 0.002 0.000 0.650 95 G HN 1.148 nan 8.290 nan 0.000 0.527 96 A N -0.177 122.698 122.820 0.091 0.000 2.386 96 A HA 0.672 4.992 4.320 -0.001 0.000 0.246 96 A C 0.715 178.378 177.584 0.133 0.000 1.089 96 A CA 1.158 53.295 52.037 0.167 0.000 0.790 96 A CB 0.352 19.565 19.000 0.356 0.000 1.042 96 A HN 0.812 nan 8.150 nan 0.000 0.497 97 T N 3.669 118.299 114.554 0.127 0.000 2.743 97 T HA 0.541 4.890 4.350 -0.001 0.000 0.292 97 T C -2.587 172.172 174.700 0.099 0.000 0.972 97 T CA -0.788 61.372 62.100 0.099 0.000 0.967 97 T CB 1.051 69.976 68.868 0.096 0.000 0.926 97 T HN 0.553 nan 8.240 nan 0.000 0.459 98 P HA 0.517 nan 4.420 nan 0.000 0.290 98 P C -0.889 176.433 177.300 0.036 0.000 1.275 98 P CA -0.726 62.391 63.100 0.028 0.000 0.841 98 P CB 1.176 32.870 31.700 -0.011 0.000 1.042 99 I N 1.754 122.346 120.570 0.037 0.000 2.464 99 I HA 0.428 4.597 4.170 -0.001 0.000 0.277 99 I C 0.078 176.200 176.117 0.008 0.000 1.040 99 I CA -0.810 60.518 61.300 0.048 0.000 1.153 99 I CB 1.402 39.480 38.000 0.131 0.000 1.274 99 I HN 0.282 nan 8.210 nan 0.000 0.469 100 A N 4.777 127.586 122.820 -0.020 0.000 2.276 100 A HA 0.887 5.206 4.320 -0.001 0.000 0.316 100 A C 0.624 178.193 177.584 -0.026 0.000 1.229 100 A CA 0.405 52.416 52.037 -0.042 0.000 0.851 100 A CB 0.762 19.726 19.000 -0.060 0.000 1.165 100 A HN 1.029 nan 8.150 nan 0.000 0.513 101 G N 1.558 110.342 108.800 -0.028 0.000 2.481 101 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.230 101 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.230 101 G C 0.231 175.130 174.900 -0.002 0.000 1.210 101 G CA 0.022 45.109 45.100 -0.022 0.000 0.936 101 G HN 1.019 nan 8.290 nan 0.000 0.583 102 R N 0.126 120.622 120.500 -0.007 0.000 2.489 102 R HA 0.403 4.742 4.340 -0.001 0.000 0.287 102 R C -0.762 175.550 176.300 0.020 0.000 1.053 102 R CA -0.178 55.922 56.100 -0.000 0.000 1.036 102 R CB -0.109 30.176 30.300 -0.026 0.000 0.966 102 R HN 0.508 nan 8.270 nan 0.000 0.432 103 F N 3.751 123.621 119.950 -0.133 0.000 2.361 103 F HA 0.231 4.758 4.527 -0.001 0.000 0.364 103 F C -0.391 175.299 175.800 -0.183 0.000 1.117 103 F CA -0.389 57.500 58.000 -0.184 0.000 1.071 103 F CB 1.362 40.221 39.000 -0.235 0.000 1.188 103 F HN 0.391 nan 8.300 nan 0.000 0.464 104 T N 8.293 122.515 114.554 -0.553 0.000 2.799 104 T HA 0.171 4.520 4.350 -0.001 0.000 0.296 104 T C -2.459 171.932 174.700 -0.515 0.000 0.947 104 T CA -0.824 61.028 62.100 -0.413 0.000 1.141 104 T CB 0.384 69.047 68.868 -0.342 0.000 0.891 104 T HN 0.354 nan 8.240 nan 0.000 0.533 105 P HA 0.207 nan 4.420 nan 0.000 0.264 105 P C 1.057 178.254 177.300 -0.173 0.000 1.193 105 P CA 0.775 63.796 63.100 -0.131 0.000 0.763 105 P CB 0.334 31.998 31.700 -0.059 0.000 0.810 106 G N 1.984 110.702 108.800 -0.135 0.000 2.194 106 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.236 106 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.236 106 G C 1.238 176.053 174.900 -0.142 0.000 0.987 106 G CA 0.463 45.504 45.100 -0.098 0.000 0.635 106 G HN 0.442 nan 8.290 nan 0.000 0.520 107 T N 0.764 115.086 114.554 -0.386 0.000 2.699 107 T HA -0.096 4.253 4.350 -0.001 0.000 0.268 107 T C 1.886 176.582 174.700 -0.006 0.000 1.036 107 T CA 2.035 63.879 62.100 -0.428 0.000 1.147 107 T CB -0.283 67.916 68.868 -1.114 0.000 0.862 107 T HN 0.338 nan 8.240 nan 0.000 0.446 108 F N 1.164 121.165 119.950 0.085 0.000 2.317 108 F HA 0.125 4.652 4.527 -0.001 0.000 0.290 108 F C 2.883 178.723 175.800 0.066 0.000 1.075 108 F CA 0.808 58.875 58.000 0.111 0.000 1.380 108 F CB -1.526 37.573 39.000 0.166 0.000 1.093 108 F HN 0.223 nan 8.300 nan 0.000 0.524 109 T N -2.317 112.373 114.554 0.228 0.000 3.014 109 T HA -0.015 4.335 4.350 -0.001 0.000 0.263 109 T C 0.782 175.547 174.700 0.108 0.000 1.078 109 T CA 0.437 62.632 62.100 0.158 0.000 1.135 109 T CB -0.578 68.365 68.868 0.126 0.000 0.895 109 T HN -0.105 nan 8.240 nan 0.000 0.480 110 N N 3.061 121.804 118.700 0.070 0.000 2.605 110 N HA 0.221 4.961 4.740 -0.001 0.000 0.258 110 N C -0.719 174.823 175.510 0.054 0.000 1.156 110 N CA 0.138 53.215 53.050 0.044 0.000 1.008 110 N CB 0.302 38.794 38.487 0.007 0.000 1.354 110 N HN 0.508 nan 8.380 nan 0.000 0.509 111 Q N 1.406 121.244 119.800 0.062 0.000 2.310 111 Q HA 0.247 4.586 4.340 -0.001 0.000 0.270 111 Q C 1.070 177.098 176.000 0.047 0.000 1.025 111 Q CA -0.441 55.398 55.803 0.061 0.000 0.772 111 Q CB 2.715 31.498 28.738 0.075 0.000 1.253 111 Q HN 0.484 nan 8.270 nan 0.000 0.450 112 I N 1.589 122.184 120.570 0.041 0.000 2.094 112 I HA -0.182 3.987 4.170 -0.001 0.000 0.234 112 I C 0.462 176.603 176.117 0.039 0.000 1.063 112 I CA 1.203 62.525 61.300 0.036 0.000 1.328 112 I CB 0.414 38.432 38.000 0.031 0.000 1.058 112 I HN 0.473 nan 8.210 nan 0.000 0.400 113 Q N 0.976 120.805 119.800 0.047 0.000 2.297 113 Q HA 0.133 4.472 4.340 -0.001 0.000 0.267 113 Q C 0.865 176.889 176.000 0.040 0.000 1.006 113 Q CA 0.615 56.450 55.803 0.053 0.000 0.896 113 Q CB 1.479 30.265 28.738 0.081 0.000 1.186 113 Q HN 0.558 nan 8.270 nan 0.000 0.392 114 A N 3.164 125.997 122.820 0.022 0.000 1.970 114 A HA 0.142 4.461 4.320 -0.001 0.000 0.216 114 A C 0.870 178.430 177.584 -0.040 0.000 1.170 114 A CA 1.060 53.094 52.037 -0.006 0.000 0.645 114 A CB 0.051 19.041 19.000 -0.017 0.000 0.816 114 A HN 0.683 nan 8.150 nan 0.000 0.447 115 A N -1.726 121.074 122.820 -0.033 0.000 2.354 115 A HA 0.558 4.877 4.320 -0.001 0.000 0.269 115 A C 0.038 177.618 177.584 -0.008 0.000 1.109 115 A CA -0.453 51.493 52.037 -0.153 0.000 0.800 115 A CB -0.666 18.285 19.000 -0.081 0.000 1.045 115 A HN 0.950 nan 8.150 nan 0.000 0.489 116 F N -0.379 119.573 119.950 0.003 0.000 3.039 116 F HA -0.192 4.335 4.527 -0.001 0.000 0.287 116 F C 0.978 176.779 175.800 0.001 0.000 0.956 116 F CA 0.880 58.881 58.000 0.002 0.000 0.971 116 F CB -1.728 37.274 39.000 0.003 0.000 0.943 116 F HN 0.690 nan 8.300 nan 0.000 0.766 117 R N 1.228 121.769 120.500 0.068 0.000 2.538 117 R HA 0.289 4.628 4.340 -0.001 0.000 0.282 117 R C 0.309 176.631 176.300 0.038 0.000 1.009 117 R CA 0.474 56.600 56.100 0.043 0.000 1.063 117 R CB 0.494 30.793 30.300 -0.002 0.000 0.945 117 R HN 0.478 nan 8.270 nan 0.000 0.414 118 E N 2.950 123.169 120.200 0.032 0.000 2.317 118 E HA 0.330 4.679 4.350 -0.001 0.000 0.270 118 E C -2.252 174.331 176.600 -0.029 0.000 0.885 118 E CA -1.946 54.463 56.400 0.014 0.000 0.760 118 E CB 2.056 31.788 29.700 0.053 0.000 1.227 118 E HN 0.402 nan 8.360 nan 0.000 0.434 119 P HA 0.136 nan 4.420 nan 0.000 0.273 119 P C -0.199 177.039 177.300 -0.102 0.000 1.250 119 P CA -0.173 62.878 63.100 -0.083 0.000 0.793 119 P CB 1.070 32.708 31.700 -0.102 0.000 1.011 120 R N -0.733 119.739 120.500 -0.046 0.000 2.265 120 R HA 0.280 4.620 4.340 -0.001 0.000 0.194 120 R C 0.047 176.321 176.300 -0.044 0.000 0.931 120 R CA 0.031 56.108 56.100 -0.038 0.000 1.032 120 R CB 0.048 30.347 30.300 -0.003 0.000 0.980 120 R HN 0.277 nan 8.270 nan 0.000 0.497 121 L N 0.521 121.721 121.223 -0.039 0.000 2.482 121 L HA 0.431 4.770 4.340 -0.001 0.000 0.263 121 L C -2.022 174.838 176.870 -0.016 0.000 0.957 121 L CA -1.032 53.793 54.840 -0.024 0.000 0.836 121 L CB 2.109 44.172 42.059 0.008 0.000 1.324 121 L HN -0.169 nan 8.230 nan 0.000 0.406 122 L N 5.446 126.659 121.223 -0.018 0.000 2.341 122 L HA 0.837 5.176 4.340 -0.001 0.000 0.278 122 L C -1.405 175.491 176.870 0.044 0.000 1.005 122 L CA -0.370 54.484 54.840 0.024 0.000 0.818 122 L CB 1.984 44.048 42.059 0.009 0.000 1.259 122 L HN 0.381 nan 8.230 nan 0.000 0.418 123 V N 5.790 125.757 119.914 0.088 0.000 2.409 123 V HA 0.678 4.797 4.120 -0.001 0.000 0.291 123 V C -0.168 176.039 176.094 0.189 0.000 1.020 123 V CA -0.583 61.771 62.300 0.091 0.000 0.848 123 V CB 1.507 33.380 31.823 0.084 0.000 0.990 123 V HN 0.682 nan 8.190 nan 0.000 0.430 124 V N 1.720 121.707 119.914 0.121 0.000 2.919 124 V HA 0.599 4.718 4.120 -0.001 0.000 0.316 124 V C 0.675 176.883 176.094 0.189 0.000 1.077 124 V CA -0.114 62.283 62.300 0.162 0.000 0.977 124 V CB 1.876 33.732 31.823 0.055 0.000 1.039 124 V HN 0.680 nan 8.190 nan 0.000 0.441 125 T N 1.138 115.849 114.554 0.261 0.000 3.014 125 T HA 0.124 4.473 4.350 -0.001 0.000 0.263 125 T C 0.150 174.917 174.700 0.112 0.000 1.078 125 T CA 1.720 63.983 62.100 0.273 0.000 1.135 125 T CB -0.266 68.828 68.868 0.376 0.000 0.895 125 T HN 0.948 nan 8.240 nan 0.000 0.480 126 D N -0.192 120.254 120.400 0.077 0.000 2.419 126 D HA 0.231 4.870 4.640 -0.001 0.000 0.219 126 D C -2.591 173.738 176.300 0.048 0.000 1.349 126 D CA -1.799 52.232 54.000 0.052 0.000 0.964 126 D CB 1.778 42.612 40.800 0.057 0.000 1.463 126 D HN -0.174 nan 8.370 nan 0.000 0.573 127 P HA -0.077 nan 4.420 nan 0.000 0.222 127 P C 1.202 178.567 177.300 0.107 0.000 1.147 127 P CA 0.764 63.907 63.100 0.072 0.000 0.790 127 P CB 0.481 32.220 31.700 0.066 0.000 0.780 128 R N 0.415 120.967 120.500 0.088 0.000 2.052 128 R HA 0.095 4.434 4.340 -0.001 0.000 0.226 128 R C 2.110 178.499 176.300 0.147 0.000 1.145 128 R CA 1.777 57.936 56.100 0.098 0.000 0.952 128 R CB -1.438 28.896 30.300 0.057 0.000 0.847 128 R HN 0.008 nan 8.270 nan 0.000 0.431 129 A N 0.231 123.111 122.820 0.101 0.000 1.930 129 A HA -0.054 4.265 4.320 -0.001 0.000 0.217 129 A C 0.774 178.388 177.584 0.050 0.000 1.175 129 A CA 1.639 53.731 52.037 0.091 0.000 0.627 129 A CB -0.212 18.816 19.000 0.047 0.000 0.815 129 A HN 0.399 nan 8.150 nan 0.000 0.443 130 D N -0.593 119.813 120.400 0.011 0.000 2.587 130 D HA 0.034 4.673 4.640 -0.001 0.000 0.233 130 D C 1.111 177.320 176.300 -0.152 0.000 1.213 130 D CA 0.049 53.985 54.000 -0.107 0.000 0.827 130 D CB -0.394 40.360 40.800 -0.077 0.000 1.006 130 D HN 0.785 nan 8.370 nan 0.000 0.490 131 H N -0.123 118.905 119.070 -0.070 0.000 2.421 131 H HA -0.145 4.410 4.556 -0.001 0.000 0.298 131 H C 1.712 176.935 175.328 -0.174 0.000 1.087 131 H CA 1.042 57.050 56.048 -0.067 0.000 1.330 131 H CB 0.196 29.954 29.762 -0.006 0.000 1.388 131 H HN 0.106 nan 8.280 nan 0.000 0.526 132 Q N 2.405 121.698 119.800 -0.846 0.000 1.993 132 Q HA -0.044 4.295 4.340 -0.001 0.000 0.202 132 Q C -0.530 175.153 176.000 -0.529 0.000 0.984 132 Q CA 1.978 57.426 55.803 -0.592 0.000 0.837 132 Q CB -0.918 27.542 28.738 -0.463 0.000 0.902 132 Q HN 0.420 nan 8.270 nan 0.000 0.423 133 P HA -0.169 nan 4.420 nan 0.000 0.216 133 P C 1.127 178.278 177.300 -0.249 0.000 1.150 133 P CA 1.286 63.838 63.100 -0.912 0.000 0.837 133 P CB -0.107 30.902 31.700 -1.151 0.000 0.786 134 L N -0.909 120.175 121.223 -0.232 0.000 2.056 134 L HA -0.118 4.221 4.340 -0.001 0.000 0.207 134 L C 2.525 179.231 176.870 -0.274 0.000 1.078 134 L CA 1.883 56.654 54.840 -0.115 0.000 0.749 134 L CB -1.493 40.563 42.059 -0.005 0.000 0.901 134 L HN 0.030 nan 8.230 nan 0.000 0.433 135 T N -1.062 113.192 114.554 -0.500 0.000 2.812 135 T HA -0.145 4.204 4.350 -0.001 0.000 0.264 135 T C 1.711 176.149 174.700 -0.438 0.000 1.042 135 T CA 1.053 62.683 62.100 -0.782 0.000 1.140 135 T CB -0.118 68.331 68.868 -0.698 0.000 0.870 135 T HN 0.362 nan 8.240 nan 0.000 0.445 136 E N 1.270 121.296 120.200 -0.289 0.000 2.077 136 E HA -0.092 4.258 4.350 -0.001 0.000 0.193 136 E C 2.621 179.285 176.600 0.107 0.000 0.989 136 E CA 0.975 57.312 56.400 -0.105 0.000 0.800 136 E CB -0.253 29.505 29.700 0.097 0.000 0.746 136 E HN 0.481 nan 8.360 nan 0.000 0.452 137 A N 1.680 124.578 122.820 0.129 0.000 1.908 137 A HA -0.259 4.061 4.320 -0.001 0.000 0.218 137 A C 2.386 180.020 177.584 0.084 0.000 1.181 137 A CA 2.270 54.350 52.037 0.072 0.000 0.627 137 A CB -0.774 18.244 19.000 0.031 0.000 0.818 137 A HN 0.365 nan 8.150 nan 0.000 0.445 138 S N -1.564 114.200 115.700 0.106 0.000 2.382 138 S HA -0.207 4.262 4.470 -0.001 0.000 0.228 138 S C 1.893 176.650 174.600 0.261 0.000 1.027 138 S CA 1.494 59.813 58.200 0.199 0.000 0.991 138 S CB -0.809 62.579 63.200 0.314 0.000 0.823 138 S HN 0.498 nan 8.310 nan 0.000 0.469 139 Y N 2.346 122.665 120.300 0.032 0.000 2.207 139 Y HA -0.013 4.536 4.550 -0.001 0.000 0.287 139 Y C 2.544 178.465 175.900 0.035 0.000 1.156 139 Y CA 0.761 58.885 58.100 0.039 0.000 1.182 139 Y CB -0.602 37.883 38.460 0.041 0.000 0.979 139 Y HN 0.415 nan 8.280 nan 0.000 0.521 140 V N -2.917 117.112 119.914 0.193 0.000 3.376 140 V HA 0.279 4.398 4.120 -0.001 0.000 0.313 140 V C 0.123 176.242 176.094 0.041 0.000 1.393 140 V CA -0.073 62.286 62.300 0.099 0.000 1.125 140 V CB -0.644 31.232 31.823 0.088 0.000 1.037 140 V HN 0.412 nan 8.190 nan 0.000 0.440 141 N N 0.467 119.197 118.700 0.050 0.000 2.740 141 N HA -0.177 4.562 4.740 -0.001 0.000 0.248 141 N C -0.418 175.087 175.510 -0.007 0.000 1.062 141 N CA 1.170 54.235 53.050 0.024 0.000 0.704 141 N CB -1.232 37.261 38.487 0.011 0.000 0.968 141 N HN 0.651 nan 8.380 nan 0.000 0.547 142 L N 0.838 122.046 121.223 -0.024 0.000 2.260 142 L HA 0.500 4.840 4.340 -0.001 0.000 0.289 142 L C -2.057 174.789 176.870 -0.039 0.000 1.057 142 L CA -1.553 53.241 54.840 -0.076 0.000 0.811 142 L CB 0.607 42.553 42.059 -0.188 0.000 1.184 142 L HN -0.109 nan 8.230 nan 0.000 0.429 143 P HA 0.306 nan 4.420 nan 0.000 0.271 143 P C -1.128 176.163 177.300 -0.014 0.000 1.218 143 P CA -0.224 62.869 63.100 -0.013 0.000 0.780 143 P CB 0.721 32.412 31.700 -0.015 0.000 0.901 144 T N -0.359 114.196 114.554 0.001 0.000 2.906 144 T HA 0.808 5.157 4.350 -0.001 0.000 0.295 144 T C -0.555 174.139 174.700 -0.010 0.000 1.061 144 T CA -0.764 61.338 62.100 0.004 0.000 1.000 144 T CB 0.873 69.759 68.868 0.030 0.000 1.103 144 T HN 0.167 nan 8.240 nan 0.000 0.486 145 I N 0.983 121.540 120.570 -0.022 0.000 2.647 145 I HA 0.742 4.911 4.170 -0.001 0.000 0.295 145 I C -0.446 175.629 176.117 -0.070 0.000 1.078 145 I CA -1.279 59.985 61.300 -0.060 0.000 1.048 145 I CB 2.162 40.110 38.000 -0.087 0.000 1.239 145 I HN 1.062 nan 8.210 nan 0.000 0.421 146 A N 5.974 128.735 122.820 -0.098 0.000 2.549 146 A HA 0.726 5.045 4.320 -0.001 0.000 0.297 146 A C -1.111 176.382 177.584 -0.152 0.000 1.061 146 A CA -0.579 51.400 52.037 -0.097 0.000 0.690 146 A CB 1.454 20.432 19.000 -0.037 0.000 1.287 146 A HN 0.661 nan 8.150 nan 0.000 0.402 147 L N 1.054 122.174 121.223 -0.173 0.000 2.418 147 L HA 0.271 4.610 4.340 -0.001 0.000 0.274 147 L C -0.642 176.169 176.870 -0.099 0.000 1.135 147 L CA -0.078 54.660 54.840 -0.171 0.000 0.870 147 L CB 0.151 42.101 42.059 -0.181 0.000 1.154 147 L HN 0.656 nan 8.230 nan 0.000 0.462 148 C N 3.440 122.674 119.300 -0.109 0.000 2.369 148 C HA 0.379 4.838 4.460 -0.001 0.000 0.322 148 C C 0.540 175.495 174.990 -0.060 0.000 1.258 148 C CA -1.084 57.891 59.018 -0.072 0.000 1.487 148 C CB 1.073 28.766 27.740 -0.078 0.000 2.165 148 C HN 0.714 nan 8.230 nan 0.000 0.483 149 N N 0.938 119.620 118.700 -0.029 0.000 2.379 149 N HA 0.170 4.909 4.740 -0.001 0.000 0.260 149 N C 1.477 176.981 175.510 -0.010 0.000 1.254 149 N CA 0.339 53.380 53.050 -0.016 0.000 0.958 149 N CB 1.226 39.713 38.487 -0.000 0.000 1.208 149 N HN 0.782 nan 8.380 nan 0.000 0.532 150 T N -2.129 112.424 114.554 -0.002 0.000 2.833 150 T HA -0.175 4.175 4.350 -0.001 0.000 0.269 150 T C 0.763 175.438 174.700 -0.042 0.000 1.054 150 T CA 1.434 63.516 62.100 -0.030 0.000 1.135 150 T CB -0.226 68.622 68.868 -0.034 0.000 0.869 150 T HN 0.658 nan 8.240 nan 0.000 0.466 151 D N 0.546 120.942 120.400 -0.007 0.000 2.368 151 D HA 0.177 4.816 4.640 -0.001 0.000 0.218 151 D C -0.012 176.291 176.300 0.004 0.000 1.112 151 D CA -0.366 53.635 54.000 0.001 0.000 0.834 151 D CB -0.332 40.482 40.800 0.023 0.000 0.953 151 D HN 0.233 nan 8.370 nan 0.000 0.505 152 S N 2.652 118.350 115.700 -0.003 0.000 2.549 152 S HA 0.243 4.712 4.470 -0.001 0.000 0.283 152 S C -2.271 172.326 174.600 -0.005 0.000 1.320 152 S CA -0.751 57.450 58.200 0.002 0.000 1.058 152 S CB 0.886 64.083 63.200 -0.005 0.000 0.882 152 S HN 0.256 nan 8.310 nan 0.000 0.498 153 P HA 0.178 nan 4.420 nan 0.000 0.276 153 P C -0.193 177.093 177.300 -0.024 0.000 1.243 153 P CA -0.190 62.907 63.100 -0.006 0.000 0.768 153 P CB 0.526 32.236 31.700 0.017 0.000 0.856 154 L N 2.597 123.779 121.223 -0.069 0.000 2.667 154 L HA 0.209 4.548 4.340 -0.001 0.000 0.232 154 L C 2.535 179.338 176.870 -0.111 0.000 1.138 154 L CA -0.053 54.741 54.840 -0.077 0.000 0.921 154 L CB -0.409 41.587 42.059 -0.104 0.000 1.180 154 L HN 0.419 nan 8.230 nan 0.000 0.487 155 R N 0.760 121.147 120.500 -0.188 0.000 2.113 155 R HA -0.223 4.116 4.340 -0.001 0.000 0.244 155 R C 1.161 177.227 176.300 -0.390 0.000 1.142 155 R CA 2.112 57.989 56.100 -0.373 0.000 0.953 155 R CB -0.087 29.824 30.300 -0.649 0.000 0.860 155 R HN 0.276 nan 8.270 nan 0.000 0.438 156 Y N -0.930 119.388 120.300 0.029 0.000 2.507 156 Y HA 0.288 4.838 4.550 -0.001 0.000 0.254 156 Y C -0.302 175.607 175.900 0.014 0.000 1.171 156 Y CA -0.537 57.583 58.100 0.033 0.000 1.238 156 Y CB 0.839 39.325 38.460 0.044 0.000 1.148 156 Y HN -0.193 nan 8.280 nan 0.000 0.525 157 V N 1.391 121.357 119.914 0.086 0.000 2.370 157 V HA 0.136 4.256 4.120 -0.001 0.000 0.279 157 V C 0.312 176.415 176.094 0.015 0.000 1.029 157 V CA -0.531 61.794 62.300 0.042 0.000 0.870 157 V CB 1.623 33.451 31.823 0.008 0.000 0.984 157 V HN 0.243 nan 8.190 nan 0.000 0.451 158 D N 3.492 123.899 120.400 0.013 0.000 2.197 158 D HA 0.175 4.814 4.640 -0.001 0.000 0.212 158 D C 0.473 176.764 176.300 -0.015 0.000 0.963 158 D CA 1.269 55.270 54.000 0.001 0.000 0.864 158 D CB 0.733 41.535 40.800 0.004 0.000 1.009 158 D HN 0.402 nan 8.370 nan 0.000 0.479 159 I N 1.303 121.854 120.570 -0.032 0.000 2.382 159 I HA 0.327 4.496 4.170 -0.001 0.000 0.285 159 I C -0.465 175.601 176.117 -0.086 0.000 1.007 159 I CA -0.724 60.543 61.300 -0.056 0.000 1.142 159 I CB 1.923 39.881 38.000 -0.069 0.000 1.289 159 I HN -0.183 nan 8.210 nan 0.000 0.453 160 A N 7.961 130.722 122.820 -0.099 0.000 2.289 160 A HA 0.705 5.024 4.320 -0.001 0.000 0.298 160 A C -0.293 177.121 177.584 -0.284 0.000 1.208 160 A CA -0.352 51.592 52.037 -0.156 0.000 0.845 160 A CB 0.190 19.128 19.000 -0.104 0.000 1.125 160 A HN 0.711 nan 8.150 nan 0.000 0.517 161 I N 5.234 125.645 120.570 -0.265 0.000 2.307 161 I HA 0.261 4.430 4.170 -0.001 0.000 0.287 161 I C -2.110 173.827 176.117 -0.299 0.000 1.054 161 I CA -2.055 59.067 61.300 -0.296 0.000 1.218 161 I CB 1.605 39.458 38.000 -0.244 0.000 1.398 161 I HN 0.440 nan 8.210 nan 0.000 0.475 162 P HA 0.181 nan 4.420 nan 0.000 0.276 162 P C -0.698 176.489 177.300 -0.189 0.000 1.243 162 P CA -0.087 62.837 63.100 -0.294 0.000 0.768 162 P CB 0.906 32.382 31.700 -0.374 0.000 0.856 163 C N 0.939 120.164 119.300 -0.125 0.000 3.231 163 C HA 0.433 4.893 4.460 -0.001 0.000 0.343 163 C C -0.449 174.507 174.990 -0.057 0.000 1.349 163 C CA -1.048 57.910 59.018 -0.099 0.000 1.209 163 C CB 0.712 28.396 27.740 -0.093 0.000 1.475 163 C HN 0.489 nan 8.230 nan 0.000 0.460 164 N N 2.386 121.058 118.700 -0.047 0.000 2.406 164 N HA 0.122 4.861 4.740 -0.001 0.000 0.274 164 N C 0.547 176.055 175.510 -0.003 0.000 1.249 164 N CA 0.400 53.432 53.050 -0.031 0.000 0.951 164 N CB 0.073 38.528 38.487 -0.053 0.000 1.241 164 N HN 0.847 nan 8.380 nan 0.000 0.485 165 N N 2.890 121.591 118.700 0.001 0.000 2.251 165 N HA 0.020 4.759 4.740 -0.001 0.000 0.217 165 N C 0.598 176.134 175.510 0.042 0.000 1.124 165 N CA 0.015 53.079 53.050 0.024 0.000 0.843 165 N CB 0.360 38.853 38.487 0.009 0.000 1.024 165 N HN 0.547 nan 8.380 nan 0.000 0.501 166 K N 0.084 120.502 120.400 0.030 0.000 2.225 166 K HA 0.197 4.516 4.320 -0.001 0.000 0.204 166 K C 0.811 177.435 176.600 0.040 0.000 1.047 166 K CA 0.296 56.603 56.287 0.033 0.000 0.970 166 K CB -0.228 32.283 32.500 0.019 0.000 0.939 166 K HN 0.151 nan 8.250 nan 0.000 0.472 167 G N 0.529 109.343 108.800 0.024 0.000 2.398 167 G HA2 0.258 4.217 3.960 -0.001 0.000 0.246 167 G HA3 0.258 4.217 3.960 -0.001 0.000 0.246 167 G C 0.799 175.728 174.900 0.048 0.000 1.289 167 G CA 0.265 45.376 45.100 0.018 0.000 0.869 167 G HN 0.392 nan 8.290 nan 0.000 0.543 168 A N 1.813 124.677 122.820 0.073 0.000 1.883 168 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 168 A C 1.937 179.489 177.584 -0.054 0.000 1.186 168 A CA 1.828 53.932 52.037 0.111 0.000 0.624 168 A CB -0.758 18.364 19.000 0.203 0.000 0.822 168 A HN 0.870 nan 8.150 nan 0.000 0.444 169 H N -1.479 117.347 119.070 -0.407 0.000 2.321 169 H HA -0.099 4.456 4.556 -0.001 0.000 0.300 169 H C 2.697 177.771 175.328 -0.424 0.000 1.087 169 H CA 1.382 56.904 56.048 -0.877 0.000 1.319 169 H CB 0.044 29.439 29.762 -0.611 0.000 1.379 169 H HN 0.592 nan 8.280 nan 0.000 0.501 170 S N 0.155 115.852 115.700 -0.006 0.000 2.356 170 S HA -0.115 4.354 4.470 -0.001 0.000 0.223 170 S C 2.389 177.079 174.600 0.150 0.000 1.032 170 S CA 1.060 59.316 58.200 0.093 0.000 1.005 170 S CB -0.403 62.838 63.200 0.068 0.000 0.867 170 S HN 0.127 nan 8.310 nan 0.000 0.449 171 V N 1.524 121.527 119.914 0.147 0.000 2.287 171 V HA -0.110 4.009 4.120 -0.001 0.000 0.248 171 V C 2.718 179.069 176.094 0.429 0.000 1.053 171 V CA 1.984 64.437 62.300 0.255 0.000 1.027 171 V CB -1.529 30.448 31.823 0.256 0.000 0.646 171 V HN 0.634 nan 8.190 nan 0.000 0.447 172 G N -0.316 108.728 108.800 0.407 0.000 2.421 172 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.216 172 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.216 172 G C 1.590 176.897 174.900 0.678 0.000 1.171 172 G CA 1.140 46.647 45.100 0.679 0.000 0.775 172 G HN 0.449 nan 8.290 nan 0.000 0.543 173 L N 0.198 121.754 121.223 0.555 0.000 2.046 173 L HA 0.004 4.343 4.340 -0.001 0.000 0.208 173 L C 2.700 179.847 176.870 0.462 0.000 1.077 173 L CA 1.620 56.734 54.840 0.457 0.000 0.747 173 L CB -0.293 41.968 42.059 0.338 0.000 0.896 173 L HN 0.080 nan 8.230 nan 0.000 0.432 174 M N -1.737 118.084 119.600 0.369 0.000 2.086 174 M HA -0.236 4.243 4.480 -0.001 0.000 0.261 174 M C 2.281 178.695 176.300 0.191 0.000 1.067 174 M CA 1.814 57.254 55.300 0.234 0.000 1.116 174 M CB -1.660 30.966 32.600 0.043 0.000 1.348 174 M HN 0.386 nan 8.290 nan 0.000 0.407 175 W N -1.160 120.319 121.300 0.298 0.000 2.358 175 W HA -0.248 4.411 4.660 -0.001 0.000 0.303 175 W C 2.474 179.221 176.519 0.381 0.000 1.208 175 W CA 0.757 58.311 57.345 0.349 0.000 1.274 175 W CB -0.762 28.971 29.460 0.454 0.000 1.138 175 W HN 0.403 nan 8.180 nan 0.000 0.515 176 W N 0.224 121.580 121.300 0.093 0.000 2.355 176 W HA -0.251 4.408 4.660 -0.001 0.000 0.309 176 W C 2.471 179.047 176.519 0.095 0.000 1.206 176 W CA 2.082 59.187 57.345 -0.400 0.000 1.284 176 W CB -0.611 28.486 29.460 -0.604 0.000 1.145 176 W HN -0.214 nan 8.180 nan 0.000 0.502 177 M N -0.102 119.708 119.600 0.350 0.000 2.175 177 M HA -0.207 4.273 4.480 -0.001 0.000 0.264 177 M C 2.229 178.547 176.300 0.030 0.000 1.063 177 M CA 1.451 56.837 55.300 0.143 0.000 1.119 177 M CB -0.522 32.302 32.600 0.373 0.000 1.377 177 M HN 0.163 nan 8.290 nan 0.000 0.415 178 L N -0.312 120.992 121.223 0.136 0.000 2.017 178 L HA -0.215 4.124 4.340 -0.001 0.000 0.208 178 L C 2.561 179.565 176.870 0.224 0.000 1.073 178 L CA 1.758 56.692 54.840 0.156 0.000 0.745 178 L CB -0.681 41.476 42.059 0.164 0.000 0.894 178 L HN 0.358 nan 8.230 nan 0.000 0.432 179 A N -0.125 122.894 122.820 0.330 0.000 1.883 179 A HA -0.305 4.015 4.320 -0.001 0.000 0.217 179 A C 2.376 179.663 177.584 -0.496 0.000 1.186 179 A CA 2.054 54.038 52.037 -0.088 0.000 0.624 179 A CB -0.729 18.326 19.000 0.092 0.000 0.822 179 A HN 0.445 nan 8.150 nan 0.000 0.444 180 R N -0.664 119.404 120.500 -0.719 0.000 2.091 180 R HA -0.172 4.167 4.340 -0.001 0.000 0.238 180 R C 1.885 177.820 176.300 -0.608 0.000 1.136 180 R CA 1.753 57.215 56.100 -1.063 0.000 0.959 180 R CB -0.194 29.533 30.300 -0.955 0.000 0.856 180 R HN 0.489 nan 8.270 nan 0.000 0.437 181 E N -0.022 119.967 120.200 -0.351 0.000 2.152 181 E HA -0.101 4.248 4.350 -0.001 0.000 0.192 181 E C 2.083 178.549 176.600 -0.224 0.000 0.983 181 E CA 0.780 57.033 56.400 -0.244 0.000 0.818 181 E CB -0.164 29.410 29.700 -0.210 0.000 0.758 181 E HN 0.192 nan 8.360 nan 0.000 0.467 182 V N 1.602 121.394 119.914 -0.202 0.000 2.295 182 V HA -0.233 3.887 4.120 -0.001 0.000 0.246 182 V C 2.507 178.465 176.094 -0.226 0.000 1.049 182 V CA 1.384 63.586 62.300 -0.163 0.000 1.024 182 V CB -0.503 31.257 31.823 -0.105 0.000 0.648 182 V HN 0.209 nan 8.190 nan 0.000 0.447 183 L N -0.751 120.265 121.223 -0.345 0.000 2.083 183 L HA -0.185 4.154 4.340 -0.001 0.000 0.209 183 L C 2.752 179.436 176.870 -0.311 0.000 1.083 183 L CA 1.589 56.212 54.840 -0.361 0.000 0.752 183 L CB -0.580 41.149 42.059 -0.549 0.000 0.899 183 L HN 0.252 nan 8.230 nan 0.000 0.433 184 R N -0.447 119.855 120.500 -0.329 0.000 2.075 184 R HA -0.099 4.240 4.340 -0.001 0.000 0.232 184 R C 2.343 178.544 176.300 -0.164 0.000 1.126 184 R CA 1.315 57.270 56.100 -0.241 0.000 0.963 184 R CB -0.207 29.959 30.300 -0.223 0.000 0.858 184 R HN 0.329 nan 8.270 nan 0.000 0.435 185 M N -0.318 119.191 119.600 -0.153 0.000 2.229 185 M HA -0.122 4.357 4.480 -0.001 0.000 0.264 185 M C 1.995 178.238 176.300 -0.096 0.000 1.063 185 M CA 1.531 56.764 55.300 -0.111 0.000 1.114 185 M CB -0.106 32.431 32.600 -0.104 0.000 1.387 185 M HN 0.050 nan 8.290 nan 0.000 0.420 186 R N 0.005 120.439 120.500 -0.110 0.000 2.235 186 R HA 0.002 4.342 4.340 -0.001 0.000 0.213 186 R C 1.280 177.529 176.300 -0.084 0.000 1.059 186 R CA 0.792 56.838 56.100 -0.091 0.000 0.997 186 R CB -0.188 30.053 30.300 -0.099 0.000 0.884 186 R HN 0.616 nan 8.270 nan 0.000 0.462 187 G N 0.064 108.804 108.800 -0.099 0.000 2.136 187 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.242 187 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.242 187 G C 0.755 175.603 174.900 -0.086 0.000 0.989 187 G CA 0.716 45.765 45.100 -0.085 0.000 0.682 187 G HN 0.336 nan 8.290 nan 0.000 0.522 188 T N 0.092 114.579 114.554 -0.112 0.000 2.857 188 T HA 0.293 4.642 4.350 -0.001 0.000 0.266 188 T C 1.442 176.078 174.700 -0.106 0.000 1.048 188 T CA 1.426 63.465 62.100 -0.101 0.000 1.139 188 T CB -0.023 68.772 68.868 -0.121 0.000 0.874 188 T HN 1.055 nan 8.240 nan 0.000 0.455 189 I N -2.038 118.427 120.570 -0.174 0.000 3.108 189 I HA 0.691 4.861 4.170 -0.001 0.000 0.312 189 I C -0.144 175.854 176.117 -0.199 0.000 1.095 189 I CA -1.349 59.842 61.300 -0.182 0.000 1.000 189 I CB 1.970 39.780 38.000 -0.316 0.000 1.229 189 I HN -0.225 nan 8.210 nan 0.000 0.454 190 S N 1.286 116.844 115.700 -0.236 0.000 2.533 190 S HA 0.214 4.683 4.470 -0.001 0.000 0.282 190 S C 0.896 175.337 174.600 -0.265 0.000 1.304 190 S CA -0.178 57.857 58.200 -0.275 0.000 1.063 190 S CB 0.452 63.347 63.200 -0.509 0.000 0.881 190 S HN 0.778 nan 8.310 nan 0.000 0.493 191 R N 2.228 122.632 120.500 -0.160 0.000 2.276 191 R HA 0.055 4.394 4.340 -0.001 0.000 0.203 191 R C 1.171 177.427 176.300 -0.073 0.000 1.017 191 R CA 1.006 57.041 56.100 -0.108 0.000 1.010 191 R CB 0.152 30.412 30.300 -0.066 0.000 0.900 191 R HN 0.675 nan 8.270 nan 0.000 0.469 192 E N -1.420 118.730 120.200 -0.083 0.000 2.134 192 E HA 0.011 4.361 4.350 -0.001 0.000 0.194 192 E C -0.066 176.547 176.600 0.023 0.000 0.937 192 E CA 0.579 56.972 56.400 -0.011 0.000 0.874 192 E CB 0.060 29.779 29.700 0.031 0.000 0.853 192 E HN 0.416 nan 8.360 nan 0.000 0.471 193 H N -0.344 118.749 119.070 0.037 0.000 2.505 193 H HA 0.440 4.996 4.556 -0.001 0.000 0.351 193 H C -2.413 172.966 175.328 0.086 0.000 1.151 193 H CA -2.584 53.496 56.048 0.054 0.000 1.339 193 H CB -0.190 29.602 29.762 0.050 0.000 1.483 193 H HN -0.221 nan 8.280 nan 0.000 0.558 194 P HA -0.105 nan 4.420 nan 0.000 0.265 194 P C -0.693 176.835 177.300 0.380 0.000 1.187 194 P CA -0.088 63.179 63.100 0.279 0.000 0.766 194 P CB 0.344 32.188 31.700 0.240 0.000 0.820 195 W N 4.162 125.540 121.300 0.130 0.000 2.216 195 W HA 0.061 4.720 4.660 -0.001 0.000 0.326 195 W C 1.476 178.110 176.519 0.193 0.000 1.319 195 W CA -0.668 56.740 57.345 0.106 0.000 1.213 195 W CB 0.243 29.698 29.460 -0.008 0.000 1.171 195 W HN 0.547 nan 8.180 nan 0.000 0.557 196 E N 3.061 123.369 120.200 0.180 0.000 2.106 196 E HA -0.115 4.234 4.350 -0.001 0.000 0.192 196 E C 0.339 176.797 176.600 -0.235 0.000 0.984 196 E CA 0.728 57.121 56.400 -0.011 0.000 0.806 196 E CB -0.798 28.931 29.700 0.048 0.000 0.750 196 E HN 0.181 nan 8.360 nan 0.000 0.458 197 V N 2.844 122.334 119.914 -0.707 0.000 2.529 197 V HA 0.015 4.134 4.120 -0.001 0.000 0.292 197 V C 0.736 176.694 176.094 -0.227 0.000 1.028 197 V CA 0.417 62.329 62.300 -0.648 0.000 1.074 197 V CB 0.497 31.569 31.823 -1.251 0.000 0.958 197 V HN 0.227 nan 8.190 nan 0.000 0.481 198 M N 6.691 126.176 119.600 -0.192 0.000 2.314 198 M HA 0.292 4.772 4.480 -0.001 0.000 0.342 198 M C -1.414 174.507 176.300 -0.632 0.000 1.171 198 M CA -1.709 53.389 55.300 -0.336 0.000 1.098 198 M CB 1.597 34.019 32.600 -0.297 0.000 1.559 198 M HN 0.322 nan 8.290 nan 0.000 0.459 199 P HA -0.214 nan 4.420 nan 0.000 0.217 199 P C 0.386 176.964 177.300 -1.204 0.000 1.151 199 P CA 1.527 63.802 63.100 -1.375 0.000 0.849 199 P CB -0.202 30.787 31.700 -1.185 0.000 0.787 200 D N -1.363 118.312 120.400 -1.209 0.000 2.309 200 D HA -0.152 4.487 4.640 -0.001 0.000 0.212 200 D C 1.470 177.405 176.300 -0.607 0.000 0.968 200 D CA 0.758 53.976 54.000 -1.303 0.000 0.882 200 D CB -1.167 39.229 40.800 -0.672 0.000 0.918 200 D HN 0.039 nan 8.370 nan 0.000 0.503 201 L N -0.617 120.419 121.223 -0.311 0.000 2.265 201 L HA -0.085 4.254 4.340 -0.001 0.000 0.215 201 L C 1.398 178.284 176.870 0.027 0.000 1.117 201 L CA 1.201 55.995 54.840 -0.077 0.000 0.782 201 L CB -0.900 41.160 42.059 0.002 0.000 0.914 201 L HN 0.125 nan 8.230 nan 0.000 0.441 202 Y N -2.418 117.825 120.300 -0.094 0.000 2.500 202 Y HA 0.126 4.675 4.550 -0.001 0.000 0.270 202 Y C 0.676 176.768 175.900 0.320 0.000 1.134 202 Y CA -0.981 57.214 58.100 0.159 0.000 1.293 202 Y CB -0.126 38.531 38.460 0.328 0.000 1.063 202 Y HN -0.140 nan 8.280 nan 0.000 0.534 203 F N 0.091 120.137 119.950 0.160 0.000 2.456 203 F HA 0.102 4.628 4.527 -0.001 0.000 0.358 203 F C 0.288 176.164 175.800 0.127 0.000 1.095 203 F CA -1.749 56.310 58.000 0.099 0.000 1.216 203 F CB -0.530 38.421 39.000 -0.081 0.000 1.125 203 F HN -0.075 nan 8.300 nan 0.000 0.549 204 Y N 4.191 124.633 120.300 0.238 0.000 2.377 204 Y HA 0.417 4.966 4.550 -0.001 0.000 0.330 204 Y C 0.222 176.203 175.900 0.135 0.000 1.108 204 Y CA -0.804 57.382 58.100 0.142 0.000 1.308 204 Y CB 0.353 38.877 38.460 0.106 0.000 1.216 204 Y HN 0.560 nan 8.280 nan 0.000 0.518 205 R N 0.000 120.135 120.500 -0.608 0.000 2.786 205 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 205 R CA 0.000 55.804 56.100 -0.493 0.000 0.921 205 R CB 0.000 30.138 30.300 -0.271 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535