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 1wob_1_A DATA FIRST_RESID 3 DATA SEQUENCE RKYFVAANWK CNGTLESIKS LTNSFNNLDF DPSKLDVVVF PVSVHYDHTR DATA SEQUENCE KLLQSKFSTG IQNVSKFGNG SYTGEVSAEI AKDLNIEYVI IGHFERRKYF DATA SEQUENCE HETDEDVREK LQASLKNNLK AVVCFGESLE QREQNKTIEV ITKQVKAFVD DATA SEQUENCE LIDNFDNVIL VYEPLFAIGT GKTATPEQAQ LVHKEIRKIV KDTCGEKQAN DATA SEQUENCE QIRILYGGSV NTENCSSLIQ QEDIDGFLVG NASLKESFVD IIKSAM 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 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.214 176.300 -0.144 0.000 0.893 3 R CA 0.000 56.061 56.100 -0.065 0.000 0.921 3 R CB 0.000 30.278 30.300 -0.036 0.000 0.687 4 K N 3.821 124.194 120.400 -0.045 0.000 2.379 4 K HA 0.125 4.431 4.320 -0.024 0.000 0.284 4 K C -0.686 175.963 176.600 0.082 0.000 1.044 4 K CA -0.173 56.101 56.287 -0.023 0.000 0.974 4 K CB 0.386 32.926 32.500 0.066 0.000 0.962 4 K HN 0.329 nan 8.250 nan 0.000 0.474 5 Y N 3.128 123.454 120.300 0.044 0.000 2.480 5 Y HA 0.058 4.593 4.550 -0.026 0.000 0.338 5 Y C -0.112 175.837 175.900 0.081 0.000 1.220 5 Y CA -0.083 58.032 58.100 0.025 0.000 1.430 5 Y CB 0.279 38.705 38.460 -0.058 0.000 1.311 5 Y HN 0.416 nan 8.280 nan 0.000 0.575 6 F N 2.724 122.738 119.950 0.107 0.000 2.496 6 F HA 0.574 5.088 4.527 -0.021 0.000 0.341 6 F C -1.329 174.458 175.800 -0.021 0.000 1.134 6 F CA -0.958 57.062 58.000 0.033 0.000 0.968 6 F CB 0.807 39.845 39.000 0.064 0.000 1.205 6 F HN 0.093 nan 8.300 nan 0.000 0.436 7 V N 5.686 125.505 119.914 -0.159 0.000 2.378 7 V HA 0.820 4.926 4.120 -0.024 0.000 0.288 7 V C -0.243 175.847 176.094 -0.006 0.000 1.016 7 V CA -0.603 61.707 62.300 0.018 0.000 0.840 7 V CB 1.123 32.916 31.823 -0.048 0.000 0.994 7 V HN 0.888 nan 8.190 nan 0.000 0.431 8 A N 3.964 126.933 122.820 0.248 0.000 2.365 8 A HA 0.946 5.252 4.320 -0.024 0.000 0.318 8 A C -0.126 177.632 177.584 0.290 0.000 1.091 8 A CA -0.487 51.707 52.037 0.261 0.000 0.763 8 A CB 1.686 20.995 19.000 0.515 0.000 1.248 8 A HN 1.270 nan 8.150 nan 0.000 0.442 9 A N 2.209 125.101 122.820 0.120 0.000 2.256 9 A HA 0.560 4.866 4.320 -0.024 0.000 0.317 9 A C -0.269 177.320 177.584 0.009 0.000 1.318 9 A CA -0.587 51.363 52.037 -0.145 0.000 0.894 9 A CB -0.049 18.591 19.000 -0.600 0.000 1.165 9 A HN 0.705 nan 8.150 nan 0.000 0.525 10 N N 3.102 121.865 118.700 0.105 0.000 2.645 10 N HA 0.104 4.830 4.740 -0.024 0.000 0.233 10 N C 0.125 175.769 175.510 0.222 0.000 1.058 10 N CA -0.669 52.456 53.050 0.125 0.000 0.942 10 N CB 0.095 38.612 38.487 0.051 0.000 1.210 10 N HN 0.689 nan 8.380 nan 0.000 0.512 11 W N 3.362 124.694 121.300 0.053 0.000 2.611 11 W HA 0.049 4.695 4.660 -0.024 0.000 0.251 11 W C 1.143 177.662 176.519 -0.000 0.000 1.265 11 W CA -0.175 57.180 57.345 0.017 0.000 1.295 11 W CB -0.595 28.890 29.460 0.041 0.000 1.129 11 W HN 0.515 nan 8.180 nan 0.000 0.630 12 K N -1.329 119.183 120.400 0.186 0.000 1.987 12 K HA -0.356 3.950 4.320 -0.024 0.000 0.206 12 K C 0.305 176.943 176.600 0.063 0.000 1.587 12 K CA 1.367 57.679 56.287 0.041 0.000 0.589 12 K CB -1.620 30.872 32.500 -0.013 0.000 0.682 12 K HN 0.032 nan 8.250 nan 0.000 0.876 13 C N 3.464 122.769 119.300 0.008 0.000 2.484 13 C HA 0.299 4.744 4.460 -0.024 0.000 0.494 13 C C -0.672 174.325 174.990 0.012 0.000 1.052 13 C CA -0.324 58.694 59.018 0.001 0.000 1.307 13 C CB -2.228 25.490 27.740 -0.036 0.000 1.464 13 C HN 0.352 nan 8.230 nan 0.000 0.564 14 N N 1.340 120.070 118.700 0.051 0.000 2.494 14 N HA 0.706 5.432 4.740 -0.024 0.000 0.270 14 N C -0.476 175.048 175.510 0.022 0.000 1.285 14 N CA 0.445 53.499 53.050 0.006 0.000 0.812 14 N CB 2.108 40.567 38.487 -0.047 0.000 1.557 14 N HN 0.800 nan 8.380 nan 0.000 0.487 15 G N -0.059 108.712 108.800 -0.048 0.000 2.587 15 G HA2 0.088 4.034 3.960 -0.024 0.000 0.686 15 G HA3 0.088 4.034 3.960 -0.024 0.000 0.686 15 G C -0.821 174.084 174.900 0.009 0.000 1.236 15 G CA -0.412 44.627 45.100 -0.103 0.000 0.820 15 G HN 0.806 nan 8.290 nan 0.000 0.645 16 T N -1.095 113.367 114.554 -0.154 0.000 2.883 16 T HA 0.681 5.017 4.350 -0.024 0.000 0.296 16 T C 1.611 176.144 174.700 -0.278 0.000 1.117 16 T CA -0.236 61.786 62.100 -0.130 0.000 1.006 16 T CB 1.661 70.473 68.868 -0.094 0.000 1.191 16 T HN 0.901 nan 8.240 nan 0.000 0.508 17 L N 0.318 121.370 121.223 -0.285 0.000 2.081 17 L HA -0.124 4.202 4.340 -0.024 0.000 0.212 17 L C 2.807 179.601 176.870 -0.127 0.000 1.080 17 L CA 1.460 56.068 54.840 -0.386 0.000 0.754 17 L CB -0.504 41.298 42.059 -0.429 0.000 0.893 17 L HN 0.707 nan 8.230 nan 0.000 0.433 18 E N -0.004 120.124 120.200 -0.120 0.000 2.028 18 E HA -0.151 4.185 4.350 -0.024 0.000 0.190 18 E C 2.434 178.964 176.600 -0.118 0.000 0.984 18 E CA 1.612 57.961 56.400 -0.085 0.000 0.800 18 E CB -0.336 29.316 29.700 -0.079 0.000 0.758 18 E HN 0.535 nan 8.360 nan 0.000 0.448 19 S N 0.803 116.405 115.700 -0.163 0.000 2.383 19 S HA -0.125 4.331 4.470 -0.024 0.000 0.229 19 S C 2.229 176.652 174.600 -0.296 0.000 1.030 19 S CA 1.026 59.094 58.200 -0.219 0.000 1.002 19 S CB -0.591 62.462 63.200 -0.245 0.000 0.829 19 S HN 0.178 nan 8.310 nan 0.000 0.467 20 I N 1.803 122.196 120.570 -0.295 0.000 2.252 20 I HA -0.130 4.026 4.170 -0.024 0.000 0.245 20 I C 2.812 178.812 176.117 -0.196 0.000 1.102 20 I CA 1.497 62.612 61.300 -0.309 0.000 1.385 20 I CB -0.333 37.569 38.000 -0.164 0.000 1.064 20 I HN 0.344 nan 8.210 nan 0.000 0.414 21 K N 0.629 120.976 120.400 -0.088 0.000 2.063 21 K HA -0.235 4.071 4.320 -0.024 0.000 0.208 21 K C 2.360 178.878 176.600 -0.137 0.000 1.048 21 K CA 1.959 58.187 56.287 -0.098 0.000 0.928 21 K CB -0.121 32.368 32.500 -0.018 0.000 0.713 21 K HN 0.122 nan 8.250 nan 0.000 0.442 22 S N 0.271 115.884 115.700 -0.144 0.000 2.355 22 S HA -0.123 4.333 4.470 -0.024 0.000 0.222 22 S C 1.881 176.361 174.600 -0.200 0.000 1.031 22 S CA 1.013 59.128 58.200 -0.142 0.000 0.993 22 S CB -0.289 62.834 63.200 -0.129 0.000 0.859 22 S HN 0.334 nan 8.310 nan 0.000 0.453 23 L N 1.950 122.987 121.223 -0.311 0.000 1.976 23 L HA -0.058 4.268 4.340 -0.024 0.000 0.209 23 L C 2.853 179.318 176.870 -0.674 0.000 1.071 23 L CA 2.775 57.312 54.840 -0.506 0.000 0.746 23 L CB -1.617 40.040 42.059 -0.669 0.000 0.890 23 L HN 0.602 nan 8.230 nan 0.000 0.432 24 T N -2.983 111.262 114.554 -0.516 0.000 2.849 24 T HA -0.243 4.093 4.350 -0.024 0.000 0.270 24 T C 1.779 176.359 174.700 -0.201 0.000 1.066 24 T CA 1.603 63.466 62.100 -0.396 0.000 1.130 24 T CB -0.886 67.843 68.868 -0.231 0.000 0.864 24 T HN 0.415 nan 8.240 nan 0.000 0.481 25 N N 1.114 119.720 118.700 -0.156 0.000 2.084 25 N HA -0.090 4.636 4.740 -0.024 0.000 0.190 25 N C 2.046 177.572 175.510 0.027 0.000 1.030 25 N CA 1.680 54.699 53.050 -0.053 0.000 0.849 25 N CB -0.513 37.941 38.487 -0.056 0.000 1.012 25 N HN 0.406 nan 8.380 nan 0.000 0.423 26 S N -0.314 115.402 115.700 0.026 0.000 2.348 26 S HA -0.063 4.393 4.470 -0.024 0.000 0.221 26 S C 1.575 176.387 174.600 0.354 0.000 1.033 26 S CA 0.916 59.215 58.200 0.166 0.000 1.010 26 S CB -0.528 62.786 63.200 0.191 0.000 0.891 26 S HN 0.309 nan 8.310 nan 0.000 0.442 27 F N 2.670 122.680 119.950 0.100 0.000 2.087 27 F HA -0.148 4.365 4.527 -0.023 0.000 0.299 27 F C 2.255 178.240 175.800 0.308 0.000 1.100 27 F CA 0.693 58.788 58.000 0.157 0.000 1.226 27 F CB -1.497 37.397 39.000 -0.178 0.000 0.983 27 F HN 0.211 nan 8.300 nan 0.000 0.479 28 N N 0.406 119.324 118.700 0.364 0.000 2.364 28 N HA -0.155 4.571 4.740 -0.024 0.000 0.183 28 N C 1.397 177.079 175.510 0.287 0.000 1.022 28 N CA 0.696 53.968 53.050 0.369 0.000 0.883 28 N CB -0.537 38.058 38.487 0.179 0.000 0.965 28 N HN 0.338 nan 8.380 nan 0.000 0.438 29 N N 0.671 119.517 118.700 0.243 0.000 2.396 29 N HA -0.064 4.662 4.740 -0.024 0.000 0.180 29 N C 0.374 175.991 175.510 0.177 0.000 1.028 29 N CA 0.012 53.164 53.050 0.171 0.000 0.893 29 N CB -0.057 38.512 38.487 0.137 0.000 0.967 29 N HN 0.205 nan 8.380 nan 0.000 0.440 30 L N 1.997 123.375 121.223 0.259 0.000 2.418 30 L HA 0.106 4.432 4.340 -0.024 0.000 0.274 30 L C -0.308 176.687 176.870 0.208 0.000 1.135 30 L CA -0.231 54.751 54.840 0.237 0.000 0.870 30 L CB 0.278 42.510 42.059 0.288 0.000 1.154 30 L HN -0.075 nan 8.230 nan 0.000 0.462 31 D N 5.107 125.579 120.400 0.119 0.000 2.359 31 D HA 0.420 5.046 4.640 -0.024 0.000 0.230 31 D C -1.022 175.321 176.300 0.071 0.000 1.118 31 D CA -0.086 53.928 54.000 0.023 0.000 0.844 31 D CB 0.197 41.001 40.800 0.005 0.000 1.059 31 D HN 0.314 nan 8.370 nan 0.000 0.493 32 F N 1.129 121.022 119.950 -0.094 0.000 2.613 32 F HA 0.502 5.016 4.527 -0.022 0.000 0.314 32 F C -1.016 174.714 175.800 -0.117 0.000 1.075 32 F CA -1.460 56.474 58.000 -0.111 0.000 0.945 32 F CB 1.136 40.043 39.000 -0.156 0.000 1.310 32 F HN 0.003 nan 8.300 nan 0.000 0.467 33 D N 4.078 124.516 120.400 0.063 0.000 2.347 33 D HA 0.360 4.986 4.640 -0.024 0.000 0.235 33 D C -1.548 174.800 176.300 0.080 0.000 1.149 33 D CA -2.612 51.369 54.000 -0.032 0.000 0.850 33 D CB 1.492 42.295 40.800 0.005 0.000 1.061 33 D HN 0.313 nan 8.370 nan 0.000 0.487 34 P HA -0.162 nan 4.420 nan 0.000 0.221 34 P C 0.869 178.210 177.300 0.069 0.000 1.145 34 P CA 0.764 63.904 63.100 0.067 0.000 0.795 34 P CB 0.131 31.787 31.700 -0.074 0.000 0.775 35 S N -1.036 114.683 115.700 0.031 0.000 2.527 35 S HA 0.074 4.530 4.470 -0.024 0.000 0.222 35 S C 1.654 176.278 174.600 0.040 0.000 0.985 35 S CA 0.313 58.533 58.200 0.032 0.000 0.921 35 S CB -0.479 62.728 63.200 0.012 0.000 0.772 35 S HN 0.227 nan 8.310 nan 0.000 0.529 36 K N -0.316 120.115 120.400 0.052 0.000 2.370 36 K HA 0.411 4.717 4.320 -0.024 0.000 0.194 36 K C -0.570 176.060 176.600 0.049 0.000 1.070 36 K CA -0.040 56.271 56.287 0.040 0.000 0.998 36 K CB 0.449 32.971 32.500 0.037 0.000 0.911 36 K HN 0.296 nan 8.250 nan 0.000 0.533 37 L N 1.130 122.399 121.223 0.077 0.000 2.482 37 L HA 0.371 4.697 4.340 -0.024 0.000 0.263 37 L C -2.118 174.749 176.870 -0.004 0.000 0.957 37 L CA -0.530 54.330 54.840 0.033 0.000 0.836 37 L CB 2.117 44.157 42.059 -0.032 0.000 1.324 37 L HN -0.130 nan 8.230 nan 0.000 0.406 38 D N 3.841 124.200 120.400 -0.068 0.000 2.274 38 D HA 0.486 5.112 4.640 -0.024 0.000 0.239 38 D C -0.902 175.121 176.300 -0.462 0.000 1.104 38 D CA 0.126 54.005 54.000 -0.202 0.000 0.840 38 D CB 2.253 42.937 40.800 -0.194 0.000 1.100 38 D HN 0.289 nan 8.370 nan 0.000 0.477 39 V N 3.255 122.924 119.914 -0.408 0.000 2.409 39 V HA 0.280 4.386 4.120 -0.024 0.000 0.290 39 V C 0.046 175.978 176.094 -0.272 0.000 1.017 39 V CA -0.740 61.318 62.300 -0.404 0.000 0.841 39 V CB 1.852 33.357 31.823 -0.530 0.000 1.003 39 V HN 0.240 nan 8.190 nan 0.000 0.426 40 V N 5.411 125.076 119.914 -0.414 0.000 2.581 40 V HA 0.611 4.717 4.120 -0.024 0.000 0.303 40 V C -0.247 175.631 176.094 -0.361 0.000 1.041 40 V CA -0.723 61.303 62.300 -0.457 0.000 0.907 40 V CB 2.193 33.516 31.823 -0.833 0.000 0.994 40 V HN 0.551 nan 8.190 nan 0.000 0.442 41 V N 4.163 123.795 119.914 -0.471 0.000 2.448 41 V HA 0.512 4.618 4.120 -0.024 0.000 0.295 41 V C -0.956 174.726 176.094 -0.686 0.000 1.025 41 V CA -0.398 61.566 62.300 -0.560 0.000 0.859 41 V CB 1.554 33.014 31.823 -0.604 0.000 0.988 41 V HN 0.713 nan 8.190 nan 0.000 0.431 42 F N 6.774 126.490 119.950 -0.391 0.000 2.307 42 F HA 0.468 4.982 4.527 -0.022 0.000 0.369 42 F C -1.946 173.763 175.800 -0.151 0.000 1.076 42 F CA -2.170 55.728 58.000 -0.169 0.000 1.149 42 F CB 1.383 40.347 39.000 -0.059 0.000 1.410 42 F HN 0.330 nan 8.300 nan 0.000 0.481 43 P HA 0.216 nan 4.420 nan 0.000 0.282 43 P C -0.282 177.213 177.300 0.324 0.000 1.287 43 P CA -0.315 62.974 63.100 0.314 0.000 0.792 43 P CB 1.616 33.506 31.700 0.316 0.000 1.163 44 V N 1.017 121.137 119.914 0.344 0.000 2.740 44 V HA -0.052 4.053 4.120 -0.024 0.000 0.303 44 V C 2.350 178.530 176.094 0.143 0.000 1.054 44 V CA 0.971 63.360 62.300 0.148 0.000 1.106 44 V CB 0.181 31.986 31.823 -0.029 0.000 0.957 44 V HN 0.826 nan 8.190 nan 0.000 0.486 45 S N 4.206 119.951 115.700 0.075 0.000 2.381 45 S HA -0.218 4.237 4.470 -0.024 0.000 0.230 45 S C 1.636 176.299 174.600 0.105 0.000 1.052 45 S CA 1.959 60.207 58.200 0.081 0.000 1.068 45 S CB -0.962 62.243 63.200 0.007 0.000 0.918 45 S HN 1.136 nan 8.310 nan 0.000 0.448 46 V N -1.058 118.863 119.914 0.011 0.000 3.241 46 V HA 0.048 4.154 4.120 -0.024 0.000 0.269 46 V C 1.834 178.007 176.094 0.132 0.000 1.151 46 V CA 1.687 63.996 62.300 0.016 0.000 1.158 46 V CB -1.617 30.153 31.823 -0.088 0.000 0.764 46 V HN 0.678 nan 8.190 nan 0.000 0.508 47 H N -2.648 116.509 119.070 0.145 0.000 2.622 47 H HA 0.173 4.714 4.556 -0.024 0.000 0.269 47 H C 1.751 177.205 175.328 0.209 0.000 0.977 47 H CA 0.428 56.580 56.048 0.174 0.000 1.179 47 H CB 0.300 30.181 29.762 0.199 0.000 1.458 47 H HN 0.478 nan 8.280 nan 0.000 0.531 48 Y N 2.117 122.544 120.300 0.213 0.000 2.030 48 Y HA -0.358 4.177 4.550 -0.024 0.000 0.274 48 Y C 2.378 178.347 175.900 0.116 0.000 1.153 48 Y CA 2.012 60.192 58.100 0.133 0.000 1.115 48 Y CB -0.347 38.165 38.460 0.087 0.000 0.969 48 Y HN 0.180 nan 8.280 nan 0.000 0.488 49 D N -1.330 119.179 120.400 0.182 0.000 2.116 49 D HA -0.299 4.327 4.640 -0.024 0.000 0.193 49 D C 2.066 178.378 176.300 0.020 0.000 0.998 49 D CA 2.028 56.077 54.000 0.083 0.000 0.836 49 D CB -0.348 40.547 40.800 0.158 0.000 0.951 49 D HN 0.552 nan 8.370 nan 0.000 0.449 50 H N -0.019 119.049 119.070 -0.003 0.000 2.290 50 H HA -0.084 4.458 4.556 -0.024 0.000 0.298 50 H C 1.943 177.229 175.328 -0.069 0.000 1.087 50 H CA 2.652 58.686 56.048 -0.024 0.000 1.291 50 H CB -0.377 29.384 29.762 -0.002 0.000 1.369 50 H HN -0.005 nan 8.280 nan 0.000 0.492 51 T N 0.164 114.666 114.554 -0.088 0.000 2.746 51 T HA -0.154 4.182 4.350 -0.024 0.000 0.267 51 T C 2.049 176.591 174.700 -0.263 0.000 1.039 51 T CA 1.527 63.528 62.100 -0.166 0.000 1.142 51 T CB -0.235 68.602 68.868 -0.051 0.000 0.866 51 T HN 0.211 nan 8.240 nan 0.000 0.444 52 R N 1.614 121.901 120.500 -0.354 0.000 2.081 52 R HA 0.007 4.333 4.340 -0.024 0.000 0.235 52 R C 2.134 178.320 176.300 -0.189 0.000 1.131 52 R CA 1.585 57.481 56.100 -0.340 0.000 0.960 52 R CB -0.268 29.739 30.300 -0.488 0.000 0.856 52 R HN 0.319 nan 8.270 nan 0.000 0.436 53 K N -0.142 120.157 120.400 -0.168 0.000 2.097 53 K HA -0.057 4.249 4.320 -0.024 0.000 0.205 53 K C 2.014 178.534 176.600 -0.134 0.000 1.050 53 K CA 1.491 57.708 56.287 -0.118 0.000 0.938 53 K CB -0.134 32.310 32.500 -0.094 0.000 0.718 53 K HN 0.210 nan 8.250 nan 0.000 0.442 54 L N 0.906 122.004 121.223 -0.208 0.000 2.156 54 L HA -0.024 4.302 4.340 -0.024 0.000 0.208 54 L C 1.015 177.805 176.870 -0.133 0.000 1.095 54 L CA 0.346 55.067 54.840 -0.198 0.000 0.770 54 L CB -0.131 41.743 42.059 -0.308 0.000 0.914 54 L HN 0.104 nan 8.230 nan 0.000 0.439 55 L N 0.158 121.303 121.223 -0.129 0.000 2.350 55 L HA 0.168 4.494 4.340 -0.024 0.000 0.275 55 L C 0.268 177.169 176.870 0.052 0.000 1.099 55 L CA -0.202 54.592 54.840 -0.076 0.000 0.808 55 L CB 1.126 43.106 42.059 -0.132 0.000 1.149 55 L HN 0.136 nan 8.230 nan 0.000 0.442 56 Q N 0.817 120.732 119.800 0.192 0.000 2.354 56 Q HA 0.081 4.407 4.340 -0.024 0.000 0.244 56 Q C 1.150 177.262 176.000 0.187 0.000 0.969 56 Q CA -0.294 55.614 55.803 0.175 0.000 0.885 56 Q CB 1.290 30.136 28.738 0.179 0.000 1.241 56 Q HN 0.674 nan 8.270 nan 0.000 0.461 57 S N 1.738 117.482 115.700 0.074 0.000 2.400 57 S HA -0.285 4.171 4.470 -0.024 0.000 0.234 57 S C 1.458 176.073 174.600 0.024 0.000 1.049 57 S CA 2.065 60.292 58.200 0.044 0.000 1.039 57 S CB -0.251 62.951 63.200 0.004 0.000 0.856 57 S HN 0.631 nan 8.310 nan 0.000 0.465 58 K N 0.346 120.698 120.400 -0.079 0.000 2.362 58 K HA -0.089 4.217 4.320 -0.024 0.000 0.202 58 K C -0.185 176.334 176.600 -0.134 0.000 1.045 58 K CA 0.851 56.970 56.287 -0.280 0.000 0.936 58 K CB -0.409 31.621 32.500 -0.784 0.000 0.747 58 K HN 0.277 nan 8.250 nan 0.000 0.467 59 F N 1.868 121.886 119.950 0.113 0.000 2.410 59 F HA 0.254 4.766 4.527 -0.024 0.000 0.349 59 F C 0.441 176.259 175.800 0.029 0.000 1.117 59 F CA -0.803 57.277 58.000 0.132 0.000 1.104 59 F CB 1.745 40.816 39.000 0.118 0.000 1.122 59 F HN -0.147 nan 8.300 nan 0.000 0.483 60 S N 1.030 116.823 115.700 0.155 0.000 2.646 60 S HA 0.692 5.148 4.470 -0.024 0.000 0.276 60 S C -0.124 174.459 174.600 -0.029 0.000 1.222 60 S CA -0.658 57.599 58.200 0.093 0.000 1.014 60 S CB 1.221 64.505 63.200 0.140 0.000 0.991 60 S HN 0.695 nan 8.310 nan 0.000 0.533 61 T N -0.981 113.578 114.554 0.008 0.000 2.903 61 T HA 0.852 5.187 4.350 -0.024 0.000 0.299 61 T C -0.168 174.568 174.700 0.059 0.000 1.093 61 T CA -0.797 61.250 62.100 -0.087 0.000 1.002 61 T CB 1.823 70.640 68.868 -0.085 0.000 1.127 61 T HN 0.756 nan 8.240 nan 0.000 0.488 62 G N 0.606 109.342 108.800 -0.107 0.000 2.721 62 G HA2 0.734 4.680 3.960 -0.024 0.000 0.296 62 G HA3 0.734 4.680 3.960 -0.024 0.000 0.296 62 G C -1.275 173.812 174.900 0.312 0.000 1.383 62 G CA -1.065 44.102 45.100 0.111 0.000 0.788 62 G HN 1.216 nan 8.290 nan 0.000 0.500 63 I N -2.518 118.270 120.570 0.364 0.000 2.693 63 I HA 0.493 4.648 4.170 -0.024 0.000 0.303 63 I C 0.583 176.873 176.117 0.289 0.000 1.025 63 I CA -1.027 60.435 61.300 0.270 0.000 1.086 63 I CB 2.456 40.482 38.000 0.043 0.000 1.268 63 I HN 0.530 nan 8.210 nan 0.000 0.440 64 Q N 1.825 121.713 119.800 0.146 0.000 2.488 64 Q HA 0.052 4.378 4.340 -0.024 0.000 0.211 64 Q C -0.297 175.658 176.000 -0.074 0.000 0.967 64 Q CA 0.807 56.594 55.803 -0.027 0.000 0.926 64 Q CB -0.094 28.612 28.738 -0.053 0.000 0.992 64 Q HN 0.712 nan 8.270 nan 0.000 0.506 65 N N -1.414 117.263 118.700 -0.038 0.000 3.043 65 N HA 0.365 5.091 4.740 -0.024 0.000 0.243 65 N C -2.266 173.217 175.510 -0.045 0.000 1.347 65 N CA -0.562 52.451 53.050 -0.062 0.000 0.896 65 N CB 2.013 40.439 38.487 -0.102 0.000 1.501 65 N HN -0.120 nan 8.380 nan 0.000 0.504 66 V N 0.620 120.503 119.914 -0.052 0.000 3.049 66 V HA 0.701 4.807 4.120 -0.024 0.000 0.309 66 V C -0.524 175.534 176.094 -0.061 0.000 1.148 66 V CA -0.523 61.749 62.300 -0.048 0.000 0.990 66 V CB 1.959 33.757 31.823 -0.042 0.000 1.039 66 V HN 0.820 nan 8.190 nan 0.000 0.430 67 S N 3.218 118.889 115.700 -0.047 0.000 2.585 67 S HA 0.259 4.714 4.470 -0.024 0.000 0.273 67 S C 0.998 175.511 174.600 -0.145 0.000 1.339 67 S CA 0.447 58.615 58.200 -0.053 0.000 1.028 67 S CB 0.860 64.073 63.200 0.022 0.000 0.906 67 S HN 0.938 nan 8.310 nan 0.000 0.528 68 K N 2.173 122.386 120.400 -0.311 0.000 2.400 68 K HA 0.128 4.434 4.320 -0.024 0.000 0.194 68 K C -0.419 175.839 176.600 -0.569 0.000 1.033 68 K CA 0.246 56.257 56.287 -0.460 0.000 1.021 68 K CB -0.077 32.066 32.500 -0.594 0.000 0.808 68 K HN 0.457 nan 8.250 nan 0.000 0.505 69 F N 1.343 121.116 119.950 -0.294 0.000 2.408 69 F HA 0.485 4.999 4.527 -0.022 0.000 0.325 69 F C 1.440 177.097 175.800 -0.238 0.000 1.082 69 F CA -0.763 56.992 58.000 -0.409 0.000 1.032 69 F CB 0.773 39.101 39.000 -1.120 0.000 1.259 69 F HN -0.029 nan 8.300 nan 0.000 0.503 70 G N -0.152 108.701 108.800 0.088 0.000 2.531 70 G HA2 0.188 4.134 3.960 -0.024 0.000 0.253 70 G HA3 0.188 4.134 3.960 -0.024 0.000 0.253 70 G C -0.619 174.378 174.900 0.162 0.000 1.439 70 G CA -0.760 44.397 45.100 0.095 0.000 1.056 70 G HN 0.511 nan 8.290 nan 0.000 0.555 71 N N -0.361 118.421 118.700 0.138 0.000 2.453 71 N HA 0.519 5.245 4.740 -0.024 0.000 0.253 71 N C 0.581 176.213 175.510 0.203 0.000 1.252 71 N CA 1.297 54.434 53.050 0.144 0.000 0.917 71 N CB 1.153 39.688 38.487 0.081 0.000 1.117 71 N HN 1.062 nan 8.380 nan 0.000 0.442 72 G N -1.079 107.820 108.800 0.165 0.000 2.340 72 G HA2 -0.058 3.888 3.960 -0.024 0.000 0.282 72 G HA3 -0.058 3.888 3.960 -0.024 0.000 0.282 72 G C -1.276 173.532 174.900 -0.152 0.000 1.312 72 G CA -0.840 44.282 45.100 0.036 0.000 0.942 72 G HN 0.357 nan 8.290 nan 0.000 0.495 73 S N 0.883 116.290 115.700 -0.489 0.000 3.829 73 S HA 0.419 4.875 4.470 -0.024 0.000 0.250 73 S C -1.065 172.973 174.600 -0.937 0.000 1.263 73 S CA 0.300 58.163 58.200 -0.562 0.000 0.955 73 S CB -0.733 62.190 63.200 -0.461 0.000 1.611 73 S HN 0.435 nan 8.310 nan 0.000 0.483 74 Y N 0.048 120.279 120.300 -0.115 0.000 2.497 74 Y HA 0.205 4.741 4.550 -0.022 0.000 0.333 74 Y C 0.671 176.532 175.900 -0.065 0.000 1.046 74 Y CA -1.133 56.884 58.100 -0.138 0.000 1.160 74 Y CB -0.374 37.986 38.460 -0.167 0.000 1.123 74 Y HN 0.171 nan 8.280 nan 0.000 0.638 75 T N 1.258 115.819 114.554 0.012 0.000 2.891 75 T HA 0.253 4.589 4.350 -0.024 0.000 0.296 75 T C 1.322 176.043 174.700 0.035 0.000 1.025 75 T CA 2.062 64.170 62.100 0.012 0.000 1.149 75 T CB 0.248 69.109 68.868 -0.013 0.000 1.007 75 T HN 1.064 nan 8.240 nan 0.000 0.528 76 G N 2.551 111.366 108.800 0.024 0.000 2.199 76 G HA2 -0.198 3.747 3.960 -0.024 0.000 0.254 76 G HA3 -0.198 3.747 3.960 -0.024 0.000 0.254 76 G C 0.039 174.949 174.900 0.016 0.000 0.982 76 G CA -0.158 44.949 45.100 0.012 0.000 0.632 76 G HN 0.635 nan 8.290 nan 0.000 0.529 77 E N -0.365 119.867 120.200 0.053 0.000 2.250 77 E HA 0.661 4.997 4.350 -0.024 0.000 0.265 77 E C -0.179 176.445 176.600 0.041 0.000 1.033 77 E CA -0.620 55.814 56.400 0.056 0.000 0.888 77 E CB 2.081 31.852 29.700 0.118 0.000 1.151 77 E HN 0.263 nan 8.360 nan 0.000 0.412 78 V N 1.865 121.789 119.914 0.018 0.000 2.409 78 V HA 0.182 4.287 4.120 -0.024 0.000 0.290 78 V C 0.180 176.275 176.094 0.003 0.000 1.017 78 V CA -0.729 61.573 62.300 0.003 0.000 0.841 78 V CB 1.394 33.202 31.823 -0.025 0.000 1.003 78 V HN 0.722 nan 8.190 nan 0.000 0.426 79 S N 4.034 119.744 115.700 0.017 0.000 2.632 79 S HA 0.586 5.042 4.470 -0.024 0.000 0.267 79 S C 1.358 175.951 174.600 -0.011 0.000 1.276 79 S CA 0.112 58.318 58.200 0.011 0.000 0.998 79 S CB 1.781 65.004 63.200 0.039 0.000 0.953 79 S HN 1.023 nan 8.310 nan 0.000 0.547 80 A N 0.890 123.698 122.820 -0.019 0.000 1.969 80 A HA -0.006 4.300 4.320 -0.024 0.000 0.218 80 A C 1.946 179.518 177.584 -0.019 0.000 1.169 80 A CA 1.456 53.477 52.037 -0.026 0.000 0.635 80 A CB -1.049 17.932 19.000 -0.032 0.000 0.810 80 A HN 0.902 nan 8.150 nan 0.000 0.445 81 E N 0.185 120.381 120.200 -0.006 0.000 2.077 81 E HA -0.140 4.196 4.350 -0.024 0.000 0.193 81 E C 1.746 178.343 176.600 -0.004 0.000 0.989 81 E CA 1.347 57.747 56.400 -0.000 0.000 0.800 81 E CB -0.332 29.376 29.700 0.013 0.000 0.746 81 E HN 0.691 nan 8.360 nan 0.000 0.452 82 I N 0.492 121.060 120.570 -0.004 0.000 2.315 82 I HA -0.245 3.911 4.170 -0.024 0.000 0.248 82 I C 2.265 178.363 176.117 -0.032 0.000 1.117 82 I CA 0.861 62.155 61.300 -0.010 0.000 1.404 82 I CB -0.266 37.731 38.000 -0.004 0.000 1.071 82 I HN 0.122 nan 8.210 nan 0.000 0.419 83 A N 0.783 123.575 122.820 -0.046 0.000 1.898 83 A HA -0.252 4.054 4.320 -0.024 0.000 0.216 83 A C 2.384 179.933 177.584 -0.058 0.000 1.181 83 A CA 1.797 53.787 52.037 -0.078 0.000 0.620 83 A CB -0.470 18.485 19.000 -0.075 0.000 0.819 83 A HN 0.331 nan 8.150 nan 0.000 0.442 84 K N -0.206 120.173 120.400 -0.035 0.000 2.026 84 K HA -0.252 4.054 4.320 -0.024 0.000 0.208 84 K C 1.783 178.376 176.600 -0.012 0.000 1.048 84 K CA 1.977 58.250 56.287 -0.023 0.000 0.929 84 K CB -0.345 32.145 32.500 -0.017 0.000 0.713 84 K HN 0.464 nan 8.250 nan 0.000 0.439 85 D N 0.182 120.577 120.400 -0.008 0.000 2.190 85 D HA -0.170 4.456 4.640 -0.024 0.000 0.200 85 D C 1.719 178.024 176.300 0.008 0.000 0.992 85 D CA 0.903 54.905 54.000 0.002 0.000 0.854 85 D CB 0.085 40.887 40.800 0.004 0.000 0.936 85 D HN 0.245 nan 8.370 nan 0.000 0.462 86 L N -0.440 120.781 121.223 -0.004 0.000 2.591 86 L HA 0.142 4.467 4.340 -0.024 0.000 0.228 86 L C -0.046 176.847 176.870 0.040 0.000 1.133 86 L CA 0.155 55.002 54.840 0.012 0.000 0.880 86 L CB -0.215 41.823 42.059 -0.035 0.000 1.033 86 L HN 0.067 nan 8.230 nan 0.000 0.450 87 N N -0.008 118.705 118.700 0.022 0.000 2.754 87 N HA -0.201 4.525 4.740 -0.024 0.000 0.248 87 N C -0.386 175.163 175.510 0.065 0.000 1.093 87 N CA 0.488 53.563 53.050 0.042 0.000 0.699 87 N CB -1.383 37.142 38.487 0.064 0.000 1.016 87 N HN 0.237 nan 8.380 nan 0.000 0.552 88 I N 0.434 120.999 120.570 -0.009 0.000 2.416 88 I HA 0.004 4.160 4.170 -0.024 0.000 0.288 88 I C 1.711 177.835 176.117 0.011 0.000 1.051 88 I CA 0.115 61.394 61.300 -0.035 0.000 1.375 88 I CB 1.165 38.994 38.000 -0.284 0.000 1.407 88 I HN 0.266 nan 8.210 nan 0.000 0.516 89 E N 5.120 125.367 120.200 0.078 0.000 2.051 89 E HA -0.064 4.271 4.350 -0.024 0.000 0.189 89 E C -0.383 176.133 176.600 -0.140 0.000 0.979 89 E CA 1.041 57.421 56.400 -0.032 0.000 0.803 89 E CB 0.357 30.075 29.700 0.030 0.000 0.761 89 E HN 0.519 nan 8.360 nan 0.000 0.451 90 Y N -0.909 119.451 120.300 0.100 0.000 2.621 90 Y HA 0.455 4.991 4.550 -0.024 0.000 0.334 90 Y C -0.362 175.707 175.900 0.282 0.000 1.074 90 Y CA -1.142 57.084 58.100 0.210 0.000 1.149 90 Y CB 1.976 40.633 38.460 0.329 0.000 1.302 90 Y HN -0.166 nan 8.280 nan 0.000 0.501 91 V N -0.570 119.647 119.914 0.505 0.000 2.932 91 V HA 0.600 4.706 4.120 -0.024 0.000 0.307 91 V C -1.103 175.093 176.094 0.171 0.000 1.147 91 V CA -1.175 61.308 62.300 0.306 0.000 0.951 91 V CB 1.734 33.624 31.823 0.111 0.000 1.031 91 V HN 0.664 nan 8.190 nan 0.000 0.426 92 I N 3.965 124.515 120.570 -0.035 0.000 2.385 92 I HA 0.593 4.749 4.170 -0.024 0.000 0.294 92 I C -0.547 175.512 176.117 -0.097 0.000 0.988 92 I CA -0.538 60.652 61.300 -0.184 0.000 1.265 92 I CB 1.706 39.474 38.000 -0.386 0.000 1.388 92 I HN 0.545 nan 8.210 nan 0.000 0.480 93 I N 3.731 124.245 120.570 -0.094 0.000 2.647 93 I HA 0.392 4.548 4.170 -0.024 0.000 0.295 93 I C 0.792 176.867 176.117 -0.070 0.000 1.078 93 I CA -0.562 60.684 61.300 -0.090 0.000 1.048 93 I CB 1.983 39.902 38.000 -0.135 0.000 1.239 93 I HN 0.831 nan 8.210 nan 0.000 0.421 94 G N 2.952 111.734 108.800 -0.030 0.000 2.168 94 G HA2 -0.271 3.675 3.960 -0.024 0.000 0.257 94 G HA3 -0.271 3.675 3.960 -0.024 0.000 0.257 94 G C 0.394 175.328 174.900 0.057 0.000 0.997 94 G CA 0.142 45.253 45.100 0.018 0.000 0.708 94 G HN 0.842 nan 8.290 nan 0.000 0.520 95 H N 0.214 119.251 119.070 -0.056 0.000 3.001 95 H HA 0.122 4.667 4.556 -0.019 0.000 0.334 95 H C 1.799 177.097 175.328 -0.050 0.000 1.034 95 H CA 0.570 56.578 56.048 -0.067 0.000 1.420 95 H CB -0.008 29.671 29.762 -0.138 0.000 1.405 95 H HN 0.501 nan 8.280 nan 0.000 0.593 96 F N 3.849 123.728 119.950 -0.119 0.000 2.192 96 F HA -0.192 4.324 4.527 -0.018 0.000 0.301 96 F C 1.837 177.670 175.800 0.055 0.000 1.079 96 F CA 1.495 59.468 58.000 -0.046 0.000 1.303 96 F CB -0.323 38.577 39.000 -0.167 0.000 1.024 96 F HN 0.553 nan 8.300 nan 0.000 0.494 97 E N 0.253 120.070 120.200 -0.638 0.000 2.153 97 E HA -0.146 4.190 4.350 -0.024 0.000 0.194 97 E C 2.245 178.818 176.600 -0.045 0.000 0.988 97 E CA 1.173 57.261 56.400 -0.521 0.000 0.811 97 E CB -0.089 29.384 29.700 -0.377 0.000 0.746 97 E HN 0.488 nan 8.360 nan 0.000 0.466 98 R N -0.198 120.345 120.500 0.073 0.000 2.127 98 R HA 0.087 4.413 4.340 -0.024 0.000 0.217 98 R C 2.191 178.580 176.300 0.149 0.000 1.074 98 R CA 0.424 56.666 56.100 0.236 0.000 0.991 98 R CB 0.033 30.407 30.300 0.123 0.000 0.895 98 R HN 0.038 nan 8.270 nan 0.000 0.450 99 R N 0.746 121.291 120.500 0.076 0.000 2.092 99 R HA -0.078 4.248 4.340 -0.024 0.000 0.231 99 R C 2.235 178.547 176.300 0.021 0.000 1.119 99 R CA 1.190 57.336 56.100 0.075 0.000 0.970 99 R CB -0.027 30.333 30.300 0.099 0.000 0.864 99 R HN 0.082 nan 8.270 nan 0.000 0.440 100 K N -0.103 120.243 120.400 -0.090 0.000 1.995 100 K HA -0.105 4.201 4.320 -0.024 0.000 0.207 100 K C 1.522 177.903 176.600 -0.364 0.000 1.041 100 K CA 1.251 57.390 56.287 -0.246 0.000 0.942 100 K CB -0.010 32.215 32.500 -0.459 0.000 0.731 100 K HN 0.057 nan 8.250 nan 0.000 0.439 101 Y N -0.763 119.350 120.300 -0.312 0.000 2.420 101 Y HA 0.040 4.577 4.550 -0.021 0.000 0.292 101 Y C 0.992 176.110 175.900 -1.302 0.000 1.119 101 Y CA 0.549 58.176 58.100 -0.789 0.000 1.229 101 Y CB 0.191 38.040 38.460 -1.017 0.000 1.026 101 Y HN 0.019 nan 8.280 nan 0.000 0.554 102 F N -1.548 118.294 119.950 -0.181 0.000 2.791 102 F HA 0.282 4.794 4.527 -0.025 0.000 0.308 102 F C 0.018 175.682 175.800 -0.227 0.000 1.138 102 F CA -0.948 56.882 58.000 -0.283 0.000 1.294 102 F CB -1.151 37.790 39.000 -0.097 0.000 0.975 102 F HN 0.116 nan 8.300 nan 0.000 0.512 103 H N -0.919 118.201 119.070 0.084 0.000 2.731 103 H HA -0.220 4.322 4.556 -0.025 0.000 0.305 103 H C 0.248 175.626 175.328 0.083 0.000 1.132 103 H CA 0.316 56.405 56.048 0.068 0.000 1.148 103 H CB -1.576 28.223 29.762 0.062 0.000 1.379 103 H HN 0.484 nan 8.280 nan 0.000 0.398 104 E N 1.748 122.046 120.200 0.163 0.000 2.344 104 E HA 0.162 4.498 4.350 -0.024 0.000 0.270 104 E C 0.862 177.521 176.600 0.098 0.000 1.021 104 E CA 0.394 56.863 56.400 0.115 0.000 0.887 104 E CB 0.831 30.584 29.700 0.089 0.000 0.997 104 E HN 0.422 nan 8.360 nan 0.000 0.429 105 T N -0.405 114.194 114.554 0.076 0.000 2.948 105 T HA 0.175 4.511 4.350 -0.024 0.000 0.285 105 T C 0.724 175.459 174.700 0.058 0.000 1.019 105 T CA -0.910 61.230 62.100 0.067 0.000 1.013 105 T CB 1.248 70.149 68.868 0.056 0.000 1.117 105 T HN 0.230 nan 8.240 nan 0.000 0.533 106 D N 0.120 120.561 120.400 0.067 0.000 2.182 106 D HA -0.101 4.524 4.640 -0.024 0.000 0.201 106 D C 1.702 178.037 176.300 0.059 0.000 0.986 106 D CA 1.152 55.201 54.000 0.082 0.000 0.847 106 D CB 0.043 40.893 40.800 0.083 0.000 0.942 106 D HN 0.633 nan 8.370 nan 0.000 0.467 107 E N 0.916 121.137 120.200 0.034 0.000 2.077 107 E HA -0.132 4.204 4.350 -0.024 0.000 0.193 107 E C 1.509 178.099 176.600 -0.017 0.000 0.989 107 E CA 0.915 57.322 56.400 0.011 0.000 0.800 107 E CB -0.046 29.657 29.700 0.005 0.000 0.746 107 E HN 0.186 nan 8.360 nan 0.000 0.452 108 D N -0.701 119.686 120.400 -0.021 0.000 2.097 108 D HA -0.120 4.506 4.640 -0.024 0.000 0.195 108 D C 2.028 178.289 176.300 -0.065 0.000 0.989 108 D CA 0.976 54.938 54.000 -0.062 0.000 0.827 108 D CB -0.390 40.389 40.800 -0.035 0.000 0.966 108 D HN 0.057 nan 8.370 nan 0.000 0.456 109 V N 1.061 120.959 119.914 -0.027 0.000 2.332 109 V HA -0.259 3.847 4.120 -0.024 0.000 0.248 109 V C 2.578 178.636 176.094 -0.061 0.000 1.055 109 V CA 1.742 64.010 62.300 -0.055 0.000 1.038 109 V CB -0.425 31.386 31.823 -0.020 0.000 0.651 109 V HN 0.153 nan 8.190 nan 0.000 0.450 110 R N -0.068 120.438 120.500 0.010 0.000 2.070 110 R HA -0.185 4.141 4.340 -0.024 0.000 0.233 110 R C 2.346 178.629 176.300 -0.027 0.000 1.137 110 R CA 2.016 58.138 56.100 0.037 0.000 0.945 110 R CB -0.240 30.094 30.300 0.058 0.000 0.845 110 R HN 0.611 nan 8.270 nan 0.000 0.430 111 E N 0.146 120.308 120.200 -0.064 0.000 2.110 111 E HA -0.193 4.143 4.350 -0.024 0.000 0.193 111 E C 2.045 178.571 176.600 -0.124 0.000 0.988 111 E CA 1.260 57.597 56.400 -0.105 0.000 0.804 111 E CB 0.081 29.683 29.700 -0.164 0.000 0.745 111 E HN 0.352 nan 8.360 nan 0.000 0.458 112 K N 0.440 120.761 120.400 -0.131 0.000 2.057 112 K HA -0.145 4.160 4.320 -0.024 0.000 0.206 112 K C 2.219 178.756 176.600 -0.105 0.000 1.050 112 K CA 0.699 56.910 56.287 -0.127 0.000 0.935 112 K CB -0.179 32.247 32.500 -0.123 0.000 0.715 112 K HN 0.030 nan 8.250 nan 0.000 0.439 113 L N 1.959 123.117 121.223 -0.108 0.000 1.994 113 L HA -0.227 4.099 4.340 -0.024 0.000 0.208 113 L C 2.470 179.299 176.870 -0.070 0.000 1.071 113 L CA 1.797 56.574 54.840 -0.105 0.000 0.745 113 L CB -0.794 41.188 42.059 -0.128 0.000 0.892 113 L HN 0.212 nan 8.230 nan 0.000 0.431 114 Q N -0.830 118.938 119.800 -0.053 0.000 2.112 114 Q HA -0.258 4.067 4.340 -0.024 0.000 0.206 114 Q C 2.085 178.057 176.000 -0.047 0.000 0.987 114 Q CA 2.225 58.004 55.803 -0.040 0.000 0.858 114 Q CB -0.243 28.475 28.738 -0.033 0.000 0.905 114 Q HN 0.672 nan 8.270 nan 0.000 0.420 115 A N -0.070 122.713 122.820 -0.061 0.000 1.902 115 A HA -0.172 4.133 4.320 -0.024 0.000 0.217 115 A C 2.256 179.811 177.584 -0.050 0.000 1.181 115 A CA 1.785 53.787 52.037 -0.058 0.000 0.623 115 A CB -0.671 18.281 19.000 -0.080 0.000 0.818 115 A HN 0.447 nan 8.150 nan 0.000 0.443 116 S N 0.045 115.711 115.700 -0.056 0.000 2.348 116 S HA -0.117 4.339 4.470 -0.024 0.000 0.221 116 S C 1.860 176.431 174.600 -0.047 0.000 1.033 116 S CA 1.577 59.747 58.200 -0.050 0.000 1.010 116 S CB -0.530 62.639 63.200 -0.052 0.000 0.891 116 S HN 0.505 nan 8.310 nan 0.000 0.442 117 L N 1.532 122.725 121.223 -0.050 0.000 2.046 117 L HA -0.117 4.209 4.340 -0.024 0.000 0.208 117 L C 2.552 179.400 176.870 -0.036 0.000 1.077 117 L CA 1.330 56.141 54.840 -0.048 0.000 0.747 117 L CB -0.539 41.489 42.059 -0.051 0.000 0.896 117 L HN 0.292 nan 8.230 nan 0.000 0.432 118 K N 0.274 120.655 120.400 -0.031 0.000 2.281 118 K HA -0.175 4.131 4.320 -0.024 0.000 0.203 118 K C 1.148 177.736 176.600 -0.020 0.000 1.046 118 K CA 1.301 57.575 56.287 -0.022 0.000 0.938 118 K CB 0.021 32.510 32.500 -0.019 0.000 0.737 118 K HN 0.381 nan 8.250 nan 0.000 0.458 119 N N 1.204 119.889 118.700 -0.026 0.000 2.214 119 N HA 0.022 4.748 4.740 -0.024 0.000 0.214 119 N C -0.821 174.671 175.510 -0.029 0.000 1.132 119 N CA 0.038 53.074 53.050 -0.023 0.000 0.856 119 N CB 0.518 38.991 38.487 -0.023 0.000 1.020 119 N HN 0.181 nan 8.380 nan 0.000 0.509 120 N N 0.775 119.454 118.700 -0.034 0.000 2.758 120 N HA -0.167 4.559 4.740 -0.024 0.000 0.248 120 N C -0.870 174.603 175.510 -0.062 0.000 1.076 120 N CA 0.686 53.710 53.050 -0.043 0.000 0.696 120 N CB -1.532 36.935 38.487 -0.033 0.000 0.979 120 N HN 0.381 nan 8.380 nan 0.000 0.550 121 L N 0.200 121.383 121.223 -0.066 0.000 2.325 121 L HA 0.387 4.713 4.340 -0.024 0.000 0.278 121 L C 0.860 177.665 176.870 -0.108 0.000 1.023 121 L CA -0.737 54.053 54.840 -0.084 0.000 0.811 121 L CB 1.599 43.629 42.059 -0.049 0.000 1.249 121 L HN -0.139 nan 8.230 nan 0.000 0.431 122 K N 1.867 122.145 120.400 -0.203 0.000 2.218 122 K HA 0.667 4.973 4.320 -0.024 0.000 0.276 122 K C -0.502 176.106 176.600 0.014 0.000 1.022 122 K CA -0.427 55.742 56.287 -0.197 0.000 0.946 122 K CB 1.618 33.766 32.500 -0.588 0.000 1.000 122 K HN 0.664 nan 8.250 nan 0.000 0.468 123 A N 2.117 124.974 122.820 0.061 0.000 2.356 123 A HA 0.433 4.739 4.320 -0.024 0.000 0.310 123 A C -0.806 176.819 177.584 0.068 0.000 1.075 123 A CA -0.754 51.330 52.037 0.079 0.000 0.746 123 A CB 1.192 20.172 19.000 -0.033 0.000 1.221 123 A HN 0.424 nan 8.150 nan 0.000 0.443 124 V N 3.728 123.694 119.914 0.086 0.000 2.304 124 V HA 0.275 4.381 4.120 -0.024 0.000 0.269 124 V C -0.172 175.873 176.094 -0.081 0.000 1.036 124 V CA -0.360 61.932 62.300 -0.014 0.000 0.840 124 V CB 0.839 32.670 31.823 0.013 0.000 1.036 124 V HN 0.606 nan 8.190 nan 0.000 0.466 125 V N 4.421 124.273 119.914 -0.103 0.000 2.407 125 V HA 0.357 4.463 4.120 -0.024 0.000 0.278 125 V C 0.260 176.343 176.094 -0.017 0.000 1.037 125 V CA -0.385 61.821 62.300 -0.158 0.000 0.900 125 V CB 1.299 32.854 31.823 -0.448 0.000 0.983 125 V HN 0.912 nan 8.190 nan 0.000 0.459 126 C N 5.689 124.973 119.300 -0.027 0.000 2.397 126 C HA 0.972 5.418 4.460 -0.024 0.000 0.343 126 C C -0.231 174.845 174.990 0.144 0.000 1.188 126 C CA -0.750 58.225 59.018 -0.072 0.000 1.992 126 C CB 0.386 28.029 27.740 -0.161 0.000 2.358 126 C HN 0.912 nan 8.230 nan 0.000 0.518 127 F N -0.748 119.221 119.950 0.031 0.000 2.807 127 F HA 0.862 5.360 4.527 -0.049 0.000 0.316 127 F C -0.276 175.578 175.800 0.090 0.000 1.162 127 F CA -0.182 57.872 58.000 0.090 0.000 0.910 127 F CB 0.936 40.043 39.000 0.179 0.000 1.314 127 F HN 1.059 nan 8.300 nan 0.000 0.454 128 G N 0.296 109.267 108.800 0.285 0.000 2.316 128 G HA2 0.467 4.412 3.960 -0.024 0.000 0.296 128 G HA3 0.467 4.412 3.960 -0.024 0.000 0.296 128 G C -2.493 172.529 174.900 0.204 0.000 1.399 128 G CA -0.574 44.653 45.100 0.212 0.000 0.833 128 G HN 1.057 nan 8.290 nan 0.000 0.565 129 E N -0.125 120.218 120.200 0.239 0.000 2.221 129 E HA 0.685 5.021 4.350 -0.024 0.000 0.268 129 E C 0.452 177.137 176.600 0.141 0.000 0.933 129 E CA -0.154 56.362 56.400 0.193 0.000 0.809 129 E CB 1.713 31.551 29.700 0.230 0.000 1.190 129 E HN 0.893 nan 8.360 nan 0.000 0.406 130 S N 2.010 117.765 115.700 0.092 0.000 2.634 130 S HA 0.076 4.532 4.470 -0.024 0.000 0.261 130 S C 1.232 175.911 174.600 0.132 0.000 1.271 130 S CA -0.541 57.694 58.200 0.058 0.000 0.985 130 S CB 0.595 63.814 63.200 0.032 0.000 0.968 130 S HN 0.564 nan 8.310 nan 0.000 0.568 131 L N 1.415 122.707 121.223 0.115 0.000 2.017 131 L HA 0.060 4.386 4.340 -0.024 0.000 0.208 131 L C 3.019 179.928 176.870 0.066 0.000 1.073 131 L CA 2.747 57.671 54.840 0.141 0.000 0.745 131 L CB -1.900 40.221 42.059 0.104 0.000 0.894 131 L HN 1.016 nan 8.230 nan 0.000 0.432 132 E N -0.616 119.611 120.200 0.046 0.000 2.070 132 E HA -0.338 3.998 4.350 -0.024 0.000 0.197 132 E C 2.027 178.640 176.600 0.022 0.000 1.004 132 E CA 2.014 58.430 56.400 0.027 0.000 0.805 132 E CB -1.058 28.657 29.700 0.025 0.000 0.744 132 E HN 0.802 nan 8.360 nan 0.000 0.451 133 Q N -0.995 118.827 119.800 0.036 0.000 2.135 133 Q HA -0.176 4.150 4.340 -0.024 0.000 0.204 133 Q C 2.507 178.514 176.000 0.011 0.000 0.981 133 Q CA 1.745 57.568 55.803 0.034 0.000 0.856 133 Q CB -0.151 28.623 28.738 0.060 0.000 0.902 133 Q HN 0.555 nan 8.270 nan 0.000 0.425 134 R N 1.138 121.635 120.500 -0.005 0.000 2.066 134 R HA -0.145 4.181 4.340 -0.024 0.000 0.232 134 R C 1.813 178.050 176.300 -0.106 0.000 1.131 134 R CA 1.528 57.565 56.100 -0.107 0.000 0.955 134 R CB 0.070 30.189 30.300 -0.302 0.000 0.851 134 R HN 0.246 nan 8.270 nan 0.000 0.432 135 E N 0.138 120.295 120.200 -0.071 0.000 2.153 135 E HA -0.220 4.116 4.350 -0.024 0.000 0.194 135 E C 1.814 178.392 176.600 -0.037 0.000 0.988 135 E CA 1.142 57.510 56.400 -0.054 0.000 0.811 135 E CB 0.033 29.717 29.700 -0.028 0.000 0.746 135 E HN 0.536 nan 8.360 nan 0.000 0.466 136 Q N 0.290 120.075 119.800 -0.024 0.000 2.444 136 Q HA 0.021 4.347 4.340 -0.024 0.000 0.206 136 Q C -0.296 175.692 176.000 -0.020 0.000 0.948 136 Q CA -0.107 55.687 55.803 -0.016 0.000 0.946 136 Q CB 0.241 28.976 28.738 -0.005 0.000 1.027 136 Q HN 0.210 nan 8.270 nan 0.000 0.513 137 N N 0.789 119.469 118.700 -0.032 0.000 2.758 137 N HA -0.172 4.554 4.740 -0.024 0.000 0.248 137 N C -0.467 175.032 175.510 -0.019 0.000 1.076 137 N CA 0.892 53.922 53.050 -0.034 0.000 0.696 137 N CB -0.897 37.572 38.487 -0.029 0.000 0.979 137 N HN 0.390 nan 8.380 nan 0.000 0.550 138 K N -0.666 119.729 120.400 -0.009 0.000 2.414 138 K HA 0.156 4.462 4.320 -0.024 0.000 0.204 138 K C 1.362 177.974 176.600 0.020 0.000 1.026 138 K CA -0.001 56.289 56.287 0.005 0.000 1.108 138 K CB 0.508 33.015 32.500 0.012 0.000 0.855 138 K HN 0.108 nan 8.250 nan 0.000 0.517 139 T N 2.235 116.799 114.554 0.017 0.000 2.536 139 T HA -0.220 4.116 4.350 -0.024 0.000 0.263 139 T C 1.767 176.495 174.700 0.047 0.000 1.115 139 T CA 1.563 63.693 62.100 0.050 0.000 1.180 139 T CB -0.201 68.684 68.868 0.029 0.000 0.864 139 T HN 0.195 nan 8.240 nan 0.000 0.419 140 I N 0.732 121.311 120.570 0.014 0.000 2.264 140 I HA -0.208 3.948 4.170 -0.024 0.000 0.248 140 I C 2.774 178.891 176.117 -0.000 0.000 1.111 140 I CA 1.528 62.828 61.300 0.001 0.000 1.382 140 I CB -0.442 37.550 38.000 -0.013 0.000 1.060 140 I HN 0.433 nan 8.210 nan 0.000 0.418 141 E N 0.997 121.199 120.200 0.003 0.000 2.017 141 E HA -0.205 4.131 4.350 -0.024 0.000 0.193 141 E C 2.339 178.943 176.600 0.006 0.000 0.997 141 E CA 1.863 58.262 56.400 -0.002 0.000 0.804 141 E CB 0.074 29.775 29.700 0.001 0.000 0.757 141 E HN 0.244 nan 8.360 nan 0.000 0.448 142 V N 1.580 121.512 119.914 0.031 0.000 2.255 142 V HA -0.299 3.807 4.120 -0.024 0.000 0.247 142 V C 2.487 178.616 176.094 0.059 0.000 1.051 142 V CA 1.957 64.289 62.300 0.053 0.000 1.018 142 V CB -0.463 31.413 31.823 0.087 0.000 0.641 142 V HN 0.374 nan 8.190 nan 0.000 0.445 143 I N -0.175 120.443 120.570 0.081 0.000 2.361 143 I HA -0.223 3.933 4.170 -0.024 0.000 0.251 143 I C 2.459 178.528 176.117 -0.081 0.000 1.133 143 I CA 1.681 63.028 61.300 0.078 0.000 1.413 143 I CB -0.585 37.499 38.000 0.140 0.000 1.073 143 I HN 0.360 nan 8.210 nan 0.000 0.424 144 T N 0.372 114.885 114.554 -0.069 0.000 2.777 144 T HA -0.211 4.125 4.350 -0.024 0.000 0.266 144 T C 1.947 176.566 174.700 -0.136 0.000 1.040 144 T CA 1.309 63.341 62.100 -0.114 0.000 1.141 144 T CB -0.145 68.678 68.868 -0.074 0.000 0.868 144 T HN 0.311 nan 8.240 nan 0.000 0.444 145 K N 0.809 121.159 120.400 -0.082 0.000 2.097 145 K HA -0.121 4.185 4.320 -0.024 0.000 0.206 145 K C 2.361 178.906 176.600 -0.092 0.000 1.049 145 K CA 1.217 57.461 56.287 -0.071 0.000 0.933 145 K CB -0.025 32.459 32.500 -0.025 0.000 0.717 145 K HN 0.395 nan 8.250 nan 0.000 0.442 146 Q N -0.032 119.717 119.800 -0.085 0.000 2.046 146 Q HA -0.106 4.220 4.340 -0.024 0.000 0.200 146 Q C 2.153 178.002 176.000 -0.252 0.000 0.975 146 Q CA 1.524 57.291 55.803 -0.060 0.000 0.836 146 Q CB 0.081 28.849 28.738 0.051 0.000 0.896 146 Q HN 0.140 nan 8.270 nan 0.000 0.428 147 V N 1.508 121.099 119.914 -0.538 0.000 2.427 147 V HA -0.225 3.881 4.120 -0.024 0.000 0.248 147 V C 1.783 177.313 176.094 -0.941 0.000 1.051 147 V CA 1.679 63.407 62.300 -0.953 0.000 1.048 147 V CB -0.366 31.000 31.823 -0.761 0.000 0.666 147 V HN 0.286 nan 8.190 nan 0.000 0.456 148 K N 0.364 120.464 120.400 -0.500 0.000 2.504 148 K HA 0.108 4.414 4.320 -0.024 0.000 0.195 148 K C 1.992 178.420 176.600 -0.286 0.000 1.036 148 K CA 0.839 56.914 56.287 -0.354 0.000 0.984 148 K CB -0.158 32.217 32.500 -0.208 0.000 0.788 148 K HN 0.476 nan 8.250 nan 0.000 0.488 149 A N 0.808 123.461 122.820 -0.280 0.000 2.067 149 A HA -0.064 4.242 4.320 -0.024 0.000 0.217 149 A C 1.553 179.135 177.584 -0.003 0.000 1.156 149 A CA 0.897 52.885 52.037 -0.082 0.000 0.683 149 A CB -0.287 18.737 19.000 0.041 0.000 0.808 149 A HN 0.482 nan 8.150 nan 0.000 0.455 150 F N -5.059 114.849 119.950 -0.070 0.000 2.883 150 F HA 0.278 4.791 4.527 -0.024 0.000 0.351 150 F C 1.239 177.002 175.800 -0.063 0.000 0.970 150 F CA 0.240 58.203 58.000 -0.062 0.000 1.130 150 F CB -0.122 38.842 39.000 -0.060 0.000 1.015 150 F HN -0.118 nan 8.300 nan 0.000 0.585 151 V N 3.352 122.873 119.914 -0.655 0.000 2.428 151 V HA -0.314 3.792 4.120 -0.024 0.000 0.255 151 V C 1.945 178.006 176.094 -0.055 0.000 1.080 151 V CA 2.946 65.061 62.300 -0.308 0.000 1.083 151 V CB -0.685 30.903 31.823 -0.393 0.000 0.665 151 V HN 0.662 nan 8.190 nan 0.000 0.461 152 D N -1.171 119.197 120.400 -0.053 0.000 2.363 152 D HA -0.100 4.526 4.640 -0.024 0.000 0.226 152 D C 1.683 177.998 176.300 0.026 0.000 1.020 152 D CA 0.572 54.575 54.000 0.006 0.000 0.892 152 D CB -0.098 40.695 40.800 -0.012 0.000 0.900 152 D HN 0.530 nan 8.370 nan 0.000 0.531 153 L N 0.059 121.299 121.223 0.029 0.000 2.463 153 L HA 0.218 4.544 4.340 -0.024 0.000 0.219 153 L C 1.116 177.967 176.870 -0.030 0.000 1.088 153 L CA -0.106 54.744 54.840 0.017 0.000 0.849 153 L CB 0.161 42.243 42.059 0.037 0.000 1.012 153 L HN -0.125 nan 8.230 nan 0.000 0.468 154 I N 2.339 122.854 120.570 -0.091 0.000 2.671 154 I HA -0.117 4.039 4.170 -0.024 0.000 0.285 154 I C 0.984 176.945 176.117 -0.260 0.000 1.148 154 I CA 0.180 61.282 61.300 -0.331 0.000 1.386 154 I CB 0.306 37.834 38.000 -0.786 0.000 1.406 154 I HN 0.279 nan 8.210 nan 0.000 0.540 155 D N 4.710 125.020 120.400 -0.151 0.000 2.338 155 D HA -0.053 4.573 4.640 -0.024 0.000 0.208 155 D C 0.461 176.799 176.300 0.064 0.000 0.997 155 D CA 0.292 54.299 54.000 0.012 0.000 0.880 155 D CB 0.239 41.045 40.800 0.012 0.000 0.980 155 D HN 0.442 nan 8.370 nan 0.000 0.509 156 N N 0.065 118.727 118.700 -0.063 0.000 2.448 156 N HA 0.097 4.822 4.740 -0.024 0.000 0.279 156 N C -1.105 174.362 175.510 -0.071 0.000 1.025 156 N CA -0.574 52.500 53.050 0.040 0.000 0.898 156 N CB 1.008 39.505 38.487 0.017 0.000 1.303 156 N HN -0.192 nan 8.380 nan 0.000 0.495 157 F N 1.325 121.295 119.950 0.032 0.000 2.695 157 F HA 0.225 4.735 4.527 -0.028 0.000 0.301 157 F C 1.170 176.997 175.800 0.045 0.000 1.182 157 F CA -0.165 57.859 58.000 0.040 0.000 1.412 157 F CB 0.312 39.333 39.000 0.035 0.000 1.056 157 F HN 0.410 nan 8.300 nan 0.000 0.522 158 D N -1.130 119.349 120.400 0.131 0.000 2.422 158 D HA 0.033 4.659 4.640 -0.024 0.000 0.218 158 D C 1.393 177.744 176.300 0.085 0.000 1.047 158 D CA 0.587 54.657 54.000 0.118 0.000 0.885 158 D CB -0.094 40.771 40.800 0.108 0.000 1.035 158 D HN 0.285 nan 8.370 nan 0.000 0.502 159 N N -0.209 118.506 118.700 0.025 0.000 2.412 159 N HA 0.045 4.771 4.740 -0.024 0.000 0.184 159 N C -0.343 175.151 175.510 -0.027 0.000 1.101 159 N CA 0.099 53.142 53.050 -0.011 0.000 0.881 159 N CB 1.438 39.896 38.487 -0.049 0.000 0.969 159 N HN -0.122 nan 8.380 nan 0.000 0.459 160 V N 1.859 121.741 119.914 -0.054 0.000 2.487 160 V HA 0.396 4.502 4.120 -0.024 0.000 0.298 160 V C -0.787 175.281 176.094 -0.044 0.000 1.028 160 V CA -0.729 61.531 62.300 -0.066 0.000 0.860 160 V CB 1.798 33.541 31.823 -0.134 0.000 0.991 160 V HN -0.029 nan 8.190 nan 0.000 0.427 161 I N 5.516 126.041 120.570 -0.076 0.000 2.433 161 I HA 0.484 4.640 4.170 -0.024 0.000 0.292 161 I C -0.222 175.867 176.117 -0.047 0.000 1.001 161 I CA -0.154 61.057 61.300 -0.147 0.000 1.119 161 I CB 1.737 39.429 38.000 -0.513 0.000 1.289 161 I HN 0.361 nan 8.210 nan 0.000 0.438 162 L N 5.940 127.197 121.223 0.057 0.000 2.343 162 L HA 0.730 5.056 4.340 -0.024 0.000 0.275 162 L C -0.698 176.197 176.870 0.042 0.000 1.056 162 L CA -0.980 53.979 54.840 0.197 0.000 0.804 162 L CB 1.502 43.813 42.059 0.419 0.000 1.203 162 L HN 0.228 nan 8.230 nan 0.000 0.440 163 V N 1.913 121.766 119.914 -0.102 0.000 2.525 163 V HA 0.222 4.327 4.120 -0.024 0.000 0.299 163 V C -1.101 174.623 176.094 -0.617 0.000 1.034 163 V CA -0.670 61.486 62.300 -0.241 0.000 0.863 163 V CB 1.787 33.499 31.823 -0.184 0.000 0.999 163 V HN 0.474 nan 8.190 nan 0.000 0.423 164 Y N 4.022 123.960 120.300 -0.605 0.000 2.383 164 Y HA 0.479 5.062 4.550 0.054 0.000 0.344 164 Y C 0.297 175.932 175.900 -0.441 0.000 0.986 164 Y CA -0.812 56.885 58.100 -0.670 0.000 1.175 164 Y CB 0.965 39.183 38.460 -0.403 0.000 1.152 164 Y HN 0.695 nan 8.280 nan 0.000 0.511 165 E N 9.109 128.757 120.200 -0.920 0.000 2.063 165 E HA 0.216 4.552 4.350 -0.024 0.000 0.265 165 E C -2.564 173.377 176.600 -1.098 0.000 0.919 165 E CA -2.227 53.637 56.400 -0.894 0.000 0.756 165 E CB 0.911 30.273 29.700 -0.563 0.000 1.120 165 E HN 0.467 nan 8.360 nan 0.000 0.414 166 P HA 0.050 nan 4.420 nan 0.000 0.260 166 P C 0.672 177.378 177.300 -0.990 0.000 1.651 166 P CA 0.014 62.470 63.100 -1.073 0.000 1.139 166 P CB 0.238 31.361 31.700 -0.962 0.000 1.756 167 L N 2.410 123.210 121.223 -0.704 0.000 2.079 167 L HA -0.193 4.133 4.340 -0.024 0.000 0.210 167 L C 2.377 178.964 176.870 -0.473 0.000 1.081 167 L CA 1.589 56.026 54.840 -0.672 0.000 0.752 167 L CB -1.370 40.377 42.059 -0.520 0.000 0.896 167 L HN 0.217 nan 8.230 nan 0.000 0.433 168 F N 0.282 120.126 119.950 -0.177 0.000 2.481 168 F HA -0.051 4.458 4.527 -0.030 0.000 0.297 168 F C 1.933 177.687 175.800 -0.076 0.000 1.095 168 F CA 0.782 58.726 58.000 -0.092 0.000 1.465 168 F CB -0.822 38.159 39.000 -0.032 0.000 1.098 168 F HN -0.027 nan 8.300 nan 0.000 0.585 169 A N 0.331 122.765 122.820 -0.643 0.000 2.259 169 A HA 0.393 4.699 4.320 -0.024 0.000 0.213 169 A C 0.881 178.312 177.584 -0.255 0.000 1.209 169 A CA -0.337 51.481 52.037 -0.364 0.000 0.910 169 A CB -0.301 18.402 19.000 -0.494 0.000 0.946 169 A HN 0.307 nan 8.150 nan 0.000 0.497 170 I N 1.395 121.763 120.570 -0.337 0.000 2.329 170 I HA 0.360 4.515 4.170 -0.024 0.000 0.295 170 I C 1.248 177.293 176.117 -0.119 0.000 1.109 170 I CA 0.561 61.719 61.300 -0.236 0.000 1.297 170 I CB 0.067 37.848 38.000 -0.364 0.000 1.433 170 I HN 0.390 nan 8.210 nan 0.000 0.509 171 G N 4.305 113.077 108.800 -0.047 0.000 2.256 171 G HA2 -0.263 3.682 3.960 -0.024 0.000 0.272 171 G HA3 -0.263 3.682 3.960 -0.024 0.000 0.272 171 G C 0.459 175.359 174.900 -0.000 0.000 1.076 171 G CA 0.504 45.603 45.100 -0.001 0.000 0.882 171 G HN 0.762 nan 8.290 nan 0.000 0.497 172 T N -4.163 110.389 114.554 -0.005 0.000 3.087 172 T HA 0.508 4.844 4.350 -0.024 0.000 0.283 172 T C 2.118 176.835 174.700 0.029 0.000 0.956 172 T CA 1.409 63.519 62.100 0.017 0.000 0.894 172 T CB 0.777 69.661 68.868 0.027 0.000 1.160 172 T HN 2.092 nan 8.240 nan 0.000 0.532 173 G N 1.917 110.731 108.800 0.023 0.000 2.225 173 G HA2 -0.257 3.689 3.960 -0.024 0.000 0.254 173 G HA3 -0.257 3.689 3.960 -0.024 0.000 0.254 173 G C 0.043 174.966 174.900 0.039 0.000 0.988 173 G CA 0.301 45.418 45.100 0.028 0.000 0.625 173 G HN 0.677 nan 8.290 nan 0.000 0.527 174 K N 0.324 120.756 120.400 0.054 0.000 2.090 174 K HA 0.660 4.965 4.320 -0.024 0.000 0.249 174 K C -0.405 176.239 176.600 0.074 0.000 0.995 174 K CA -0.140 56.200 56.287 0.088 0.000 0.914 174 K CB 1.206 33.803 32.500 0.161 0.000 1.057 174 K HN 0.094 nan 8.250 nan 0.000 0.462 175 T N 0.506 115.123 114.554 0.104 0.000 2.893 175 T HA 0.434 4.770 4.350 -0.024 0.000 0.293 175 T C -1.086 173.706 174.700 0.154 0.000 1.027 175 T CA -0.750 61.404 62.100 0.089 0.000 0.988 175 T CB 1.726 70.632 68.868 0.063 0.000 1.043 175 T HN 0.635 nan 8.240 nan 0.000 0.461 176 A N 2.522 125.431 122.820 0.147 0.000 2.301 176 A HA 0.681 4.986 4.320 -0.024 0.000 0.298 176 A C 0.718 178.371 177.584 0.114 0.000 1.185 176 A CA -0.629 51.541 52.037 0.223 0.000 0.830 176 A CB 0.085 19.247 19.000 0.271 0.000 1.112 176 A HN 0.860 nan 8.150 nan 0.000 0.508 177 T N 0.767 115.381 114.554 0.099 0.000 2.922 177 T HA 0.491 4.827 4.350 -0.024 0.000 0.285 177 T C -1.941 172.738 174.700 -0.036 0.000 1.005 177 T CA -1.688 60.425 62.100 0.022 0.000 1.061 177 T CB 1.199 70.087 68.868 0.033 0.000 1.007 177 T HN 0.266 nan 8.240 nan 0.000 0.502 178 P HA -0.127 nan 4.420 nan 0.000 0.216 178 P C 1.227 178.479 177.300 -0.080 0.000 1.154 178 P CA 1.150 64.170 63.100 -0.133 0.000 0.865 178 P CB 0.092 31.733 31.700 -0.098 0.000 0.789 179 E N -0.358 119.822 120.200 -0.033 0.000 2.038 179 E HA -0.214 4.122 4.350 -0.024 0.000 0.195 179 E C 2.170 178.779 176.600 0.016 0.000 1.000 179 E CA 1.372 57.767 56.400 -0.009 0.000 0.803 179 E CB -0.987 28.714 29.700 0.001 0.000 0.750 179 E HN 0.400 nan 8.360 nan 0.000 0.448 180 Q N -0.167 119.661 119.800 0.047 0.000 2.096 180 Q HA -0.114 4.212 4.340 -0.024 0.000 0.204 180 Q C 2.202 178.293 176.000 0.151 0.000 0.982 180 Q CA 1.458 57.322 55.803 0.103 0.000 0.850 180 Q CB -0.245 28.590 28.738 0.162 0.000 0.901 180 Q HN 0.315 nan 8.270 nan 0.000 0.422 181 A N 0.794 123.696 122.820 0.137 0.000 1.898 181 A HA -0.251 4.055 4.320 -0.024 0.000 0.216 181 A C 2.067 179.730 177.584 0.132 0.000 1.181 181 A CA 1.585 53.755 52.037 0.221 0.000 0.620 181 A CB -0.508 18.473 19.000 -0.031 0.000 0.819 181 A HN 0.263 nan 8.150 nan 0.000 0.442 182 Q N 0.270 120.065 119.800 -0.008 0.000 2.096 182 Q HA -0.134 4.192 4.340 -0.024 0.000 0.204 182 Q C 1.824 177.859 176.000 0.058 0.000 0.982 182 Q CA 1.912 57.707 55.803 -0.013 0.000 0.850 182 Q CB -0.621 28.098 28.738 -0.032 0.000 0.901 182 Q HN 0.644 nan 8.270 nan 0.000 0.422 183 L N -0.860 120.392 121.223 0.050 0.000 1.970 183 L HA -0.205 4.121 4.340 -0.024 0.000 0.212 183 L C 2.357 179.245 176.870 0.031 0.000 1.071 183 L CA 1.417 56.279 54.840 0.037 0.000 0.751 183 L CB -0.680 41.395 42.059 0.026 0.000 0.889 183 L HN 0.146 nan 8.230 nan 0.000 0.432 184 V N -0.724 119.198 119.914 0.014 0.000 2.287 184 V HA -0.350 3.756 4.120 -0.024 0.000 0.248 184 V C 2.371 178.423 176.094 -0.071 0.000 1.053 184 V CA 2.052 64.280 62.300 -0.119 0.000 1.027 184 V CB -0.868 30.694 31.823 -0.435 0.000 0.646 184 V HN 0.435 nan 8.190 nan 0.000 0.447 185 H N 0.218 119.237 119.070 -0.086 0.000 2.289 185 H HA -0.196 4.337 4.556 -0.038 0.000 0.296 185 H C 2.304 177.643 175.328 0.018 0.000 1.091 185 H CA 2.236 58.287 56.048 0.005 0.000 1.274 185 H CB -0.284 29.514 29.762 0.061 0.000 1.364 185 H HN 0.355 nan 8.280 nan 0.000 0.490 186 K N 0.377 120.860 120.400 0.139 0.000 2.044 186 K HA -0.207 4.099 4.320 -0.024 0.000 0.210 186 K C 1.922 178.545 176.600 0.038 0.000 1.049 186 K CA 1.702 58.034 56.287 0.075 0.000 0.927 186 K CB 0.135 32.665 32.500 0.049 0.000 0.713 186 K HN 0.210 nan 8.250 nan 0.000 0.443 187 E N 0.705 120.915 120.200 0.016 0.000 2.072 187 E HA -0.156 4.180 4.350 -0.024 0.000 0.191 187 E C 2.069 178.662 176.600 -0.011 0.000 0.985 187 E CA 1.063 57.459 56.400 -0.007 0.000 0.801 187 E CB -0.168 29.518 29.700 -0.022 0.000 0.750 187 E HN 0.441 nan 8.360 nan 0.000 0.452 188 I N 0.546 121.113 120.570 -0.006 0.000 2.208 188 I HA -0.277 3.879 4.170 -0.024 0.000 0.245 188 I C 2.743 178.872 176.117 0.019 0.000 1.097 188 I CA 1.111 62.416 61.300 0.009 0.000 1.363 188 I CB -0.222 37.821 38.000 0.071 0.000 1.051 188 I HN 0.014 nan 8.210 nan 0.000 0.413 189 R N 1.266 121.791 120.500 0.041 0.000 2.115 189 R HA -0.186 4.140 4.340 -0.024 0.000 0.230 189 R C 2.305 178.614 176.300 0.014 0.000 1.111 189 R CA 1.359 57.486 56.100 0.046 0.000 0.976 189 R CB -0.059 30.280 30.300 0.064 0.000 0.870 189 R HN 0.191 nan 8.270 nan 0.000 0.445 190 K N 0.423 120.825 120.400 0.003 0.000 2.097 190 K HA -0.100 4.206 4.320 -0.024 0.000 0.206 190 K C 1.950 178.533 176.600 -0.028 0.000 1.049 190 K CA 1.428 57.707 56.287 -0.013 0.000 0.933 190 K CB -0.033 32.459 32.500 -0.013 0.000 0.717 190 K HN 0.197 nan 8.250 nan 0.000 0.442 191 I N 0.474 121.021 120.570 -0.038 0.000 2.226 191 I HA -0.277 3.879 4.170 -0.024 0.000 0.245 191 I C 2.100 178.182 176.117 -0.057 0.000 1.100 191 I CA 0.955 62.217 61.300 -0.063 0.000 1.374 191 I CB -0.194 37.746 38.000 -0.100 0.000 1.057 191 I HN -0.007 nan 8.210 nan 0.000 0.413 192 V N 1.020 120.914 119.914 -0.033 0.000 2.343 192 V HA -0.321 3.785 4.120 -0.024 0.000 0.247 192 V C 2.524 178.597 176.094 -0.034 0.000 1.051 192 V CA 1.996 64.295 62.300 -0.001 0.000 1.036 192 V CB -0.751 31.109 31.823 0.062 0.000 0.654 192 V HN 0.423 nan 8.190 nan 0.000 0.451 193 K N 0.175 120.549 120.400 -0.043 0.000 1.985 193 K HA -0.228 4.078 4.320 -0.024 0.000 0.210 193 K C 1.800 178.365 176.600 -0.058 0.000 1.047 193 K CA 2.005 58.255 56.287 -0.062 0.000 0.932 193 K CB -0.323 32.149 32.500 -0.046 0.000 0.716 193 K HN 0.430 nan 8.250 nan 0.000 0.439 194 D N -0.224 120.149 120.400 -0.047 0.000 2.384 194 D HA -0.095 4.531 4.640 -0.024 0.000 0.222 194 D C 1.290 177.564 176.300 -0.044 0.000 0.976 194 D CA 1.514 55.488 54.000 -0.043 0.000 0.915 194 D CB 0.284 41.059 40.800 -0.041 0.000 0.896 194 D HN 0.533 nan 8.370 nan 0.000 0.523 195 T N -4.310 110.217 114.554 -0.045 0.000 2.975 195 T HA 0.120 4.456 4.350 -0.024 0.000 0.261 195 T C 1.649 176.338 174.700 -0.019 0.000 0.984 195 T CA -0.186 61.892 62.100 -0.036 0.000 0.911 195 T CB 0.011 68.850 68.868 -0.048 0.000 1.127 195 T HN 0.087 nan 8.240 nan 0.000 0.514 196 C N 0.848 120.125 119.300 -0.039 0.000 3.919 196 C HA 0.760 5.206 4.460 -0.024 0.000 0.422 196 C C 1.304 176.199 174.990 -0.159 0.000 1.533 196 C CA -0.076 58.904 59.018 -0.064 0.000 2.014 196 C CB 0.069 27.785 27.740 -0.039 0.000 2.967 196 C HN 1.044 nan 8.230 nan 0.000 0.692 197 G N 1.044 109.761 108.800 -0.139 0.000 2.539 197 G HA2 -0.048 3.898 3.960 -0.024 0.000 0.686 197 G HA3 -0.048 3.898 3.960 -0.024 0.000 0.686 197 G C -0.001 174.805 174.900 -0.156 0.000 1.258 197 G CA 0.177 45.195 45.100 -0.137 0.000 0.846 197 G HN 0.225 nan 8.290 nan 0.000 0.647 198 E N 0.070 120.203 120.200 -0.110 0.000 2.077 198 E HA -0.121 4.214 4.350 -0.024 0.000 0.193 198 E C 2.377 178.910 176.600 -0.112 0.000 0.989 198 E CA 1.517 57.861 56.400 -0.093 0.000 0.800 198 E CB -0.074 29.589 29.700 -0.062 0.000 0.746 198 E HN 0.382 nan 8.360 nan 0.000 0.452 199 K N 0.378 120.704 120.400 -0.124 0.000 2.032 199 K HA -0.196 4.109 4.320 -0.024 0.000 0.209 199 K C 2.209 178.700 176.600 -0.183 0.000 1.048 199 K CA 1.480 57.694 56.287 -0.121 0.000 0.927 199 K CB -0.451 31.985 32.500 -0.106 0.000 0.712 199 K HN 0.167 nan 8.250 nan 0.000 0.441 200 Q N 0.463 120.055 119.800 -0.347 0.000 2.020 200 Q HA -0.046 4.280 4.340 -0.024 0.000 0.202 200 Q C 2.161 177.939 176.000 -0.370 0.000 0.982 200 Q CA 1.929 57.327 55.803 -0.675 0.000 0.838 200 Q CB -0.760 27.110 28.738 -1.448 0.000 0.899 200 Q HN 0.392 nan 8.270 nan 0.000 0.423 201 A N 1.014 123.682 122.820 -0.252 0.000 1.986 201 A HA -0.235 4.070 4.320 -0.024 0.000 0.220 201 A C 1.710 179.282 177.584 -0.019 0.000 1.171 201 A CA 1.849 53.837 52.037 -0.082 0.000 0.640 201 A CB -0.537 18.423 19.000 -0.066 0.000 0.811 201 A HN 0.350 nan 8.150 nan 0.000 0.451 202 N N -1.279 117.398 118.700 -0.038 0.000 2.422 202 N HA -0.041 4.685 4.740 -0.024 0.000 0.181 202 N C 1.693 177.214 175.510 0.019 0.000 1.080 202 N CA 0.768 53.816 53.050 -0.003 0.000 0.893 202 N CB 0.053 38.530 38.487 -0.017 0.000 0.973 202 N HN 0.768 nan 8.380 nan 0.000 0.456 203 Q N 0.385 120.197 119.800 0.020 0.000 2.297 203 Q HA 0.170 4.496 4.340 -0.024 0.000 0.203 203 Q C 0.664 176.745 176.000 0.135 0.000 0.931 203 Q CA 0.014 55.858 55.803 0.068 0.000 0.885 203 Q CB 0.636 29.413 28.738 0.064 0.000 0.991 203 Q HN 0.236 nan 8.270 nan 0.000 0.498 204 I N 2.180 122.860 120.570 0.183 0.000 2.529 204 I HA 0.083 4.239 4.170 -0.024 0.000 0.284 204 I C -0.538 175.671 176.117 0.153 0.000 1.082 204 I CA -0.351 61.082 61.300 0.222 0.000 1.406 204 I CB 0.533 38.737 38.000 0.340 0.000 1.405 204 I HN 0.062 nan 8.210 nan 0.000 0.548 205 R N 7.265 127.837 120.500 0.119 0.000 2.357 205 R HA 0.546 4.872 4.340 -0.024 0.000 0.296 205 R C -0.939 175.423 176.300 0.104 0.000 1.052 205 R CA -0.068 56.097 56.100 0.109 0.000 0.988 205 R CB 0.713 31.058 30.300 0.075 0.000 1.025 205 R HN 0.512 nan 8.270 nan 0.000 0.469 206 I N 4.924 125.588 120.570 0.156 0.000 2.411 206 I HA 0.281 4.437 4.170 -0.024 0.000 0.284 206 I C -0.560 175.712 176.117 0.258 0.000 1.012 206 I CA -0.567 60.834 61.300 0.167 0.000 1.119 206 I CB 0.970 39.075 38.000 0.176 0.000 1.261 206 I HN 0.264 nan 8.210 nan 0.000 0.448 207 L N 5.167 126.502 121.223 0.188 0.000 2.360 207 L HA 0.411 4.737 4.340 -0.024 0.000 0.271 207 L C -0.616 176.511 176.870 0.427 0.000 1.057 207 L CA -0.963 54.036 54.840 0.265 0.000 0.803 207 L CB 0.936 43.095 42.059 0.167 0.000 1.207 207 L HN 0.431 nan 8.230 nan 0.000 0.445 208 Y N 0.452 120.971 120.300 0.364 0.000 2.350 208 Y HA 0.403 4.932 4.550 -0.035 0.000 0.340 208 Y C 0.859 176.880 175.900 0.202 0.000 1.006 208 Y CA -0.817 57.500 58.100 0.362 0.000 1.166 208 Y CB 1.528 40.184 38.460 0.327 0.000 1.168 208 Y HN 0.612 nan 8.280 nan 0.000 0.502 209 G N 4.061 112.587 108.800 -0.457 0.000 3.337 209 G HA2 0.235 4.181 3.960 -0.024 0.000 0.246 209 G HA3 0.235 4.181 3.960 -0.024 0.000 0.246 209 G C 0.640 175.125 174.900 -0.691 0.000 1.131 209 G CA 0.173 45.003 45.100 -0.450 0.000 0.773 209 G HN 0.975 nan 8.290 nan 0.000 0.544 210 G N 0.117 108.064 108.800 -1.422 0.000 2.570 210 G HA2 0.333 4.279 3.960 -0.024 0.000 0.276 210 G HA3 0.333 4.279 3.960 -0.024 0.000 0.276 210 G C 0.217 174.876 174.900 -0.402 0.000 1.346 210 G CA -0.052 44.440 45.100 -1.013 0.000 1.034 210 G HN 0.215 nan 8.290 nan 0.000 0.512 211 S N -1.177 114.437 115.700 -0.144 0.000 2.465 211 S HA 0.357 4.813 4.470 -0.024 0.000 0.280 211 S C -0.073 174.557 174.600 0.050 0.000 1.232 211 S CA -0.578 57.604 58.200 -0.031 0.000 1.066 211 S CB -0.182 63.008 63.200 -0.017 0.000 0.929 211 S HN 0.420 nan 8.310 nan 0.000 0.494 212 V N 6.237 126.149 119.914 -0.003 0.000 2.628 212 V HA 0.611 4.716 4.120 -0.024 0.000 0.306 212 V C -0.218 175.823 176.094 -0.089 0.000 1.045 212 V CA -0.896 61.356 62.300 -0.080 0.000 0.905 212 V CB 1.784 33.444 31.823 -0.271 0.000 0.997 212 V HN 1.023 nan 8.190 nan 0.000 0.436 213 N N 0.340 118.976 118.700 -0.106 0.000 2.853 213 N HA 0.300 5.025 4.740 -0.024 0.000 0.258 213 N C 0.691 176.154 175.510 -0.079 0.000 1.444 213 N CA -0.166 52.849 53.050 -0.059 0.000 0.837 213 N CB 1.009 39.484 38.487 -0.020 0.000 1.489 213 N HN 0.483 nan 8.380 nan 0.000 0.529 214 T N -3.454 111.078 114.554 -0.038 0.000 2.897 214 T HA -0.202 4.134 4.350 -0.024 0.000 0.271 214 T C 1.118 175.795 174.700 -0.039 0.000 1.084 214 T CA 1.727 63.804 62.100 -0.039 0.000 1.123 214 T CB -0.342 68.521 68.868 -0.009 0.000 0.865 214 T HN 0.671 nan 8.240 nan 0.000 0.496 215 E N 2.026 122.206 120.200 -0.032 0.000 2.086 215 E HA -0.104 4.232 4.350 -0.024 0.000 0.190 215 E C 2.021 178.602 176.600 -0.032 0.000 0.975 215 E CA 1.147 57.532 56.400 -0.024 0.000 0.813 215 E CB 0.002 29.694 29.700 -0.014 0.000 0.768 215 E HN 0.787 nan 8.360 nan 0.000 0.457 216 N N 0.019 118.692 118.700 -0.046 0.000 2.392 216 N HA -0.097 4.629 4.740 -0.024 0.000 0.177 216 N C 1.971 177.445 175.510 -0.060 0.000 1.066 216 N CA 0.878 53.900 53.050 -0.047 0.000 0.895 216 N CB -0.817 37.646 38.487 -0.040 0.000 0.988 216 N HN 0.346 nan 8.380 nan 0.000 0.457 217 C N -0.954 118.278 119.300 -0.113 0.000 2.391 217 C HA -0.086 4.360 4.460 -0.024 0.000 0.276 217 C C 2.559 177.601 174.990 0.088 0.000 1.217 217 C CA 0.870 59.817 59.018 -0.119 0.000 1.766 217 C CB -1.548 26.044 27.740 -0.247 0.000 2.046 217 C HN 0.413 nan 8.230 nan 0.000 0.475 218 S N 2.130 117.847 115.700 0.028 0.000 2.353 218 S HA -0.166 4.290 4.470 -0.024 0.000 0.222 218 S C 2.264 176.874 174.600 0.017 0.000 1.035 218 S CA 2.167 60.383 58.200 0.027 0.000 1.025 218 S CB -0.592 62.611 63.200 0.005 0.000 0.902 218 S HN 0.965 nan 8.310 nan 0.000 0.440 219 S N 1.675 117.375 115.700 0.000 0.000 2.399 219 S HA 0.029 4.485 4.470 -0.024 0.000 0.231 219 S C 1.801 176.382 174.600 -0.032 0.000 1.022 219 S CA 0.766 58.956 58.200 -0.017 0.000 0.983 219 S CB -0.604 62.580 63.200 -0.027 0.000 0.803 219 S HN 0.368 nan 8.310 nan 0.000 0.480 220 L N 0.137 121.354 121.223 -0.011 0.000 2.023 220 L HA 0.091 4.417 4.340 -0.024 0.000 0.205 220 L C 2.583 179.431 176.870 -0.037 0.000 1.073 220 L CA 1.018 55.836 54.840 -0.037 0.000 0.745 220 L CB -0.498 41.590 42.059 0.050 0.000 0.900 220 L HN 0.271 nan 8.230 nan 0.000 0.435 221 I N -0.311 120.272 120.570 0.022 0.000 2.335 221 I HA -0.287 3.869 4.170 -0.024 0.000 0.251 221 I C 2.585 178.618 176.117 -0.140 0.000 1.129 221 I CA 1.384 62.556 61.300 -0.213 0.000 1.402 221 I CB -0.329 37.490 38.000 -0.302 0.000 1.069 221 I HN 0.284 nan 8.210 nan 0.000 0.424 222 Q N 0.439 120.205 119.800 -0.057 0.000 2.112 222 Q HA -0.168 4.158 4.340 -0.024 0.000 0.206 222 Q C 0.781 176.773 176.000 -0.014 0.000 0.987 222 Q CA 0.906 56.699 55.803 -0.017 0.000 0.858 222 Q CB -0.670 28.061 28.738 -0.012 0.000 0.905 222 Q HN 0.560 nan 8.270 nan 0.000 0.420 223 Q N 1.393 121.164 119.800 -0.049 0.000 2.310 223 Q HA -0.114 4.212 4.340 -0.024 0.000 0.315 223 Q C 1.314 177.303 176.000 -0.019 0.000 1.081 223 Q CA 0.342 56.113 55.803 -0.053 0.000 0.981 223 Q CB 0.335 29.004 28.738 -0.116 0.000 1.184 223 Q HN 0.250 nan 8.270 nan 0.000 0.389 224 E N 2.079 122.281 120.200 0.003 0.000 2.035 224 E HA -0.204 4.132 4.350 -0.024 0.000 0.204 224 E C 0.447 177.079 176.600 0.054 0.000 1.025 224 E CA 1.483 57.902 56.400 0.032 0.000 0.835 224 E CB 0.125 29.841 29.700 0.027 0.000 0.764 224 E HN 0.586 nan 8.360 nan 0.000 0.457 225 D N 0.026 120.456 120.400 0.049 0.000 2.319 225 D HA 0.094 4.720 4.640 -0.024 0.000 0.230 225 D C 0.193 176.579 176.300 0.145 0.000 1.094 225 D CA 0.127 54.195 54.000 0.114 0.000 0.856 225 D CB 0.329 41.222 40.800 0.155 0.000 0.915 225 D HN 0.150 nan 8.370 nan 0.000 0.517 226 I N 1.795 122.354 120.570 -0.019 0.000 2.330 226 I HA 0.068 4.224 4.170 -0.024 0.000 0.286 226 I C 0.394 176.508 176.117 -0.006 0.000 1.025 226 I CA -0.353 60.881 61.300 -0.109 0.000 1.197 226 I CB 1.287 39.089 38.000 -0.330 0.000 1.358 226 I HN -0.296 nan 8.210 nan 0.000 0.467 227 D N 5.740 126.206 120.400 0.110 0.000 2.336 227 D HA 0.284 4.910 4.640 -0.024 0.000 0.228 227 D C 0.855 177.143 176.300 -0.019 0.000 1.120 227 D CA 0.310 54.429 54.000 0.198 0.000 0.839 227 D CB 0.994 41.950 40.800 0.261 0.000 0.932 227 D HN 0.801 nan 8.370 nan 0.000 0.509 228 G N 0.571 109.144 108.800 -0.378 0.000 2.325 228 G HA2 0.230 4.176 3.960 -0.024 0.000 0.285 228 G HA3 0.230 4.176 3.960 -0.024 0.000 0.285 228 G C -1.663 172.865 174.900 -0.621 0.000 1.303 228 G CA -1.033 43.602 45.100 -0.776 0.000 0.970 228 G HN 0.065 nan 8.290 nan 0.000 0.490 229 F N -1.847 118.204 119.950 0.169 0.000 2.686 229 F HA 0.784 5.295 4.527 -0.027 0.000 0.311 229 F C -0.765 175.154 175.800 0.199 0.000 1.128 229 F CA -1.542 56.571 58.000 0.189 0.000 0.946 229 F CB 1.608 40.719 39.000 0.186 0.000 1.336 229 F HN 0.598 nan 8.300 nan 0.000 0.457 230 L N 2.844 124.285 121.223 0.364 0.000 2.283 230 L HA 0.683 5.009 4.340 -0.024 0.000 0.281 230 L C -1.002 175.985 176.870 0.196 0.000 1.033 230 L CA -0.576 54.413 54.840 0.248 0.000 0.848 230 L CB 0.581 42.707 42.059 0.112 0.000 1.226 230 L HN 0.489 nan 8.230 nan 0.000 0.429 231 V N 5.529 125.580 119.914 0.229 0.000 2.583 231 V HA 0.549 4.655 4.120 -0.024 0.000 0.287 231 V C 1.128 177.284 176.094 0.104 0.000 1.051 231 V CA 0.259 62.651 62.300 0.153 0.000 1.010 231 V CB 0.661 32.627 31.823 0.239 0.000 0.988 231 V HN 0.863 nan 8.190 nan 0.000 0.478 232 G N 2.527 111.377 108.800 0.084 0.000 3.311 232 G HA2 0.015 3.960 3.960 -0.024 0.000 0.169 232 G HA3 0.015 3.960 3.960 -0.024 0.000 0.169 232 G C 0.969 175.918 174.900 0.081 0.000 1.852 232 G CA -0.016 45.138 45.100 0.091 0.000 1.010 232 G HN 0.607 nan 8.290 nan 0.000 0.530 233 N N 1.084 119.822 118.700 0.063 0.000 2.272 233 N HA -0.149 4.577 4.740 -0.024 0.000 0.185 233 N C 2.285 177.824 175.510 0.049 0.000 1.014 233 N CA 1.224 54.301 53.050 0.045 0.000 0.870 233 N CB -0.377 38.129 38.487 0.031 0.000 0.975 233 N HN 0.363 nan 8.380 nan 0.000 0.433 234 A N 0.906 123.765 122.820 0.066 0.000 2.019 234 A HA -0.122 4.184 4.320 -0.024 0.000 0.219 234 A C 2.259 179.930 177.584 0.144 0.000 1.164 234 A CA 1.702 53.800 52.037 0.103 0.000 0.644 234 A CB -0.546 18.517 19.000 0.107 0.000 0.805 234 A HN 0.446 nan 8.150 nan 0.000 0.449 235 S N -0.782 114.943 115.700 0.041 0.000 2.607 235 S HA 0.165 4.621 4.470 -0.024 0.000 0.224 235 S C 1.162 175.832 174.600 0.117 0.000 0.969 235 S CA 0.546 58.619 58.200 -0.211 0.000 0.927 235 S CB -0.393 62.558 63.200 -0.415 0.000 0.772 235 S HN 0.448 nan 8.310 nan 0.000 0.533 236 L N 0.002 121.251 121.223 0.043 0.000 2.628 236 L HA 0.389 4.715 4.340 -0.024 0.000 0.229 236 L C 0.337 177.172 176.870 -0.059 0.000 1.137 236 L CA 0.054 54.814 54.840 -0.134 0.000 0.909 236 L CB 0.005 41.958 42.059 -0.177 0.000 1.137 236 L HN 0.158 nan 8.230 nan 0.000 0.470 237 K N -0.396 120.064 120.400 0.101 0.000 2.395 237 K HA 0.279 4.584 4.320 -0.024 0.000 0.247 237 K C 0.329 177.095 176.600 0.277 0.000 0.973 237 K CA -0.651 55.707 56.287 0.118 0.000 0.828 237 K CB 1.961 34.518 32.500 0.095 0.000 1.272 237 K HN -0.103 nan 8.250 nan 0.000 0.439 238 E N 0.339 120.667 120.200 0.213 0.000 2.209 238 E HA -0.187 4.149 4.350 -0.024 0.000 0.196 238 E C 1.418 178.192 176.600 0.290 0.000 0.993 238 E CA 1.559 58.137 56.400 0.296 0.000 0.819 238 E CB -0.040 29.758 29.700 0.163 0.000 0.745 238 E HN 0.611 nan 8.360 nan 0.000 0.477 239 S N 0.754 116.576 115.700 0.203 0.000 2.537 239 S HA -0.170 4.286 4.470 -0.024 0.000 0.240 239 S C 1.658 176.352 174.600 0.157 0.000 0.981 239 S CA 0.328 58.614 58.200 0.143 0.000 0.948 239 S CB -0.493 62.766 63.200 0.098 0.000 0.759 239 S HN 0.317 nan 8.310 nan 0.000 0.531 240 F N 3.570 123.569 119.950 0.081 0.000 2.202 240 F HA -0.099 4.413 4.527 -0.025 0.000 0.301 240 F C 2.164 177.908 175.800 -0.093 0.000 1.082 240 F CA 1.221 59.217 58.000 -0.007 0.000 1.313 240 F CB -0.655 38.344 39.000 -0.002 0.000 1.024 240 F HN 0.208 nan 8.300 nan 0.000 0.495 241 V N -1.912 117.902 119.914 -0.166 0.000 2.490 241 V HA -0.237 3.868 4.120 -0.024 0.000 0.250 241 V C 1.935 177.898 176.094 -0.217 0.000 1.061 241 V CA 2.280 64.434 62.300 -0.244 0.000 1.064 241 V CB -0.985 30.838 31.823 -0.001 0.000 0.670 241 V HN 0.185 nan 8.190 nan 0.000 0.461 242 D N 0.488 120.815 120.400 -0.122 0.000 2.264 242 D HA 0.022 4.648 4.640 -0.024 0.000 0.208 242 D C 2.071 178.287 176.300 -0.140 0.000 0.966 242 D CA 1.501 55.446 54.000 -0.090 0.000 0.864 242 D CB -0.048 40.731 40.800 -0.034 0.000 0.933 242 D HN 0.539 nan 8.370 nan 0.000 0.499 243 I N 0.359 120.791 120.570 -0.230 0.000 2.406 243 I HA -0.127 4.029 4.170 -0.024 0.000 0.249 243 I C 2.265 178.221 176.117 -0.270 0.000 1.122 243 I CA 0.474 61.630 61.300 -0.240 0.000 1.431 243 I CB 0.037 37.878 38.000 -0.265 0.000 1.087 243 I HN -0.074 nan 8.210 nan 0.000 0.424 244 I N 0.831 121.099 120.570 -0.503 0.000 2.315 244 I HA -0.264 3.892 4.170 -0.024 0.000 0.248 244 I C 2.447 178.407 176.117 -0.262 0.000 1.117 244 I CA 1.351 62.374 61.300 -0.461 0.000 1.404 244 I CB -0.365 37.256 38.000 -0.631 0.000 1.071 244 I HN 0.151 nan 8.210 nan 0.000 0.419 245 K N 0.888 121.171 120.400 -0.196 0.000 2.063 245 K HA -0.170 4.136 4.320 -0.024 0.000 0.208 245 K C 2.068 178.630 176.600 -0.063 0.000 1.048 245 K CA 1.891 58.118 56.287 -0.101 0.000 0.928 245 K CB -0.245 32.216 32.500 -0.065 0.000 0.713 245 K HN 0.379 nan 8.250 nan 0.000 0.442 246 S N -0.105 115.562 115.700 -0.055 0.000 2.584 246 S HA -0.019 4.436 4.470 -0.024 0.000 0.240 246 S C 1.368 175.947 174.600 -0.036 0.000 0.975 246 S CA 0.771 58.960 58.200 -0.019 0.000 0.949 246 S CB 0.110 63.319 63.200 0.015 0.000 0.761 246 S HN 0.277 nan 8.310 nan 0.000 0.536 247 A N 0.008 122.788 122.820 -0.066 0.000 2.571 247 A HA 0.613 4.919 4.320 -0.024 0.000 0.274 247 A C 0.540 178.164 177.584 0.065 0.000 1.196 247 A CA -0.553 51.426 52.037 -0.097 0.000 0.957 247 A CB 0.038 18.909 19.000 -0.215 0.000 1.150 247 A HN 0.506 nan 8.150 nan 0.000 0.539 248 M N 0.000 119.616 119.600 0.027 0.000 2.572 248 M HA 0.000 4.466 4.480 -0.024 0.000 0.227 248 M CA 0.000 55.327 55.300 0.044 0.000 0.988 248 M CB 0.000 32.608 32.600 0.014 0.000 1.302 248 M HN 0.000 nan 8.290 nan 0.000 0.411