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 3pfi_1_A DATA FIRST_RESID 20 DATA SEQUENCE LRPSNFDGYI GQESIKKNLN VFIAAAKKRN ECLDHILFSG PAGLGKTTLA DATA SEQUENCE NIISYEXSAN IKTTAAPXIE KSGDLAAILT NLSEGDILFI DEIHRLSPAI DATA SEQUENCE EEVLYPAXED YRLXXXXXXX XXAQTIKIDL PKFTLIGATT RAGXLSNPLR DATA SEQUENCE DRFGXQFRLE FYKDSELALI LQKAALKLNK TCEEKAALEI AKRSRSTPRI DATA SEQUENCE ALRLLKRVRD FADVNDEEII TEKRANEALN SLGVNELGFD AXDLRYLELL DATA SEQUENCE TAAKQKPIGL ASIAAALSED ENTIEDVIEP YLLANGYIER TAKGRIASAK DATA SEQUENCE SYSALKLNYE 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 20 L HA 0.000 nan 4.340 nan 0.000 0.249 20 L C 0.000 176.829 176.870 -0.068 0.000 1.165 20 L CA 0.000 54.806 54.840 -0.056 0.000 0.813 20 L CB 0.000 42.030 42.059 -0.048 0.000 0.961 21 R N -1.111 119.343 120.500 -0.076 0.000 2.832 21 R HA 0.978 5.318 4.340 -0.000 0.000 0.271 21 R C -2.527 173.717 176.300 -0.094 0.000 0.996 21 R CA -1.728 54.320 56.100 -0.087 0.000 0.977 21 R CB 0.361 30.611 30.300 -0.083 0.000 1.168 21 R HN -0.113 nan 8.270 nan 0.000 0.482 22 P HA -0.074 nan 4.420 nan 0.000 0.264 22 P C -0.244 176.980 177.300 -0.126 0.000 1.179 22 P CA 0.078 63.127 63.100 -0.084 0.000 0.763 22 P CB 1.162 32.849 31.700 -0.021 0.000 0.806 23 S N 1.217 116.801 115.700 -0.192 0.000 2.511 23 S HA 0.046 4.516 4.470 -0.000 0.000 0.214 23 S C 0.525 174.844 174.600 -0.468 0.000 0.997 23 S CA 0.017 58.023 58.200 -0.324 0.000 0.908 23 S CB -0.429 62.544 63.200 -0.379 0.000 0.803 23 S HN 0.767 nan 8.310 nan 0.000 0.504 24 N N -1.237 117.264 118.700 -0.331 0.000 3.106 24 N HA 0.275 5.015 4.740 -0.000 0.000 0.253 24 N C -0.394 175.010 175.510 -0.176 0.000 1.506 24 N CA -0.746 52.123 53.050 -0.301 0.000 0.876 24 N CB -0.505 37.847 38.487 -0.225 0.000 1.452 24 N HN -0.091 nan 8.380 nan 0.000 0.542 25 F N -0.012 119.948 119.950 0.016 0.000 2.456 25 F HA 0.059 4.586 4.527 -0.000 0.000 0.298 25 F C 1.947 177.785 175.800 0.064 0.000 1.104 25 F CA 0.523 58.542 58.000 0.031 0.000 1.435 25 F CB -0.404 38.585 39.000 -0.018 0.000 1.078 25 F HN 0.608 nan 8.300 nan 0.000 0.546 26 D N 0.505 121.026 120.400 0.202 0.000 2.242 26 D HA -0.207 4.433 4.640 -0.000 0.000 0.190 26 D C 1.829 178.197 176.300 0.114 0.000 1.012 26 D CA 1.832 55.910 54.000 0.129 0.000 0.875 26 D CB -0.358 40.487 40.800 0.075 0.000 0.922 26 D HN 0.279 nan 8.370 nan 0.000 0.448 27 G N -1.738 107.129 108.800 0.112 0.000 4.683 27 G HA2 0.108 4.068 3.960 -0.000 0.000 0.273 27 G HA3 0.108 4.068 3.960 -0.000 0.000 0.273 27 G C -0.819 174.148 174.900 0.112 0.000 1.065 27 G CA -0.558 44.595 45.100 0.089 0.000 0.837 27 G HN 0.239 nan 8.290 nan 0.000 0.526 28 Y N 2.058 122.396 120.300 0.063 0.000 2.402 28 Y HA 0.439 4.989 4.550 -0.000 0.000 0.333 28 Y C 0.136 176.086 175.900 0.084 0.000 1.076 28 Y CA -0.759 57.381 58.100 0.066 0.000 1.299 28 Y CB 0.500 39.044 38.460 0.141 0.000 1.197 28 Y HN 0.012 nan 8.280 nan 0.000 0.517 29 I N 6.575 126.972 120.570 -0.288 0.000 2.396 29 I HA 0.424 4.594 4.170 -0.000 0.000 0.292 29 I C 0.868 176.967 176.117 -0.029 0.000 0.999 29 I CA 0.071 61.303 61.300 -0.114 0.000 1.310 29 I CB 0.291 38.220 38.000 -0.119 0.000 1.404 29 I HN 0.907 nan 8.210 nan 0.000 0.496 30 G N 5.834 114.714 108.800 0.132 0.000 2.782 30 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.228 30 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.228 30 G C -0.175 174.833 174.900 0.179 0.000 1.372 30 G CA -0.437 44.754 45.100 0.151 0.000 0.862 30 G HN 0.688 nan 8.290 nan 0.000 0.547 31 Q N -1.283 118.524 119.800 0.012 0.000 2.468 31 Q HA -0.180 4.160 4.340 -0.000 0.000 0.289 31 Q C 1.543 177.575 176.000 0.052 0.000 1.299 31 Q CA 1.717 57.543 55.803 0.039 0.000 0.838 31 Q CB -1.395 27.445 28.738 0.170 0.000 1.195 31 Q HN 0.872 nan 8.270 nan 0.000 0.456 32 E N -0.027 120.191 120.200 0.030 0.000 2.065 32 E HA -0.201 4.149 4.350 -0.000 0.000 0.201 32 E C 1.668 178.249 176.600 -0.032 0.000 1.016 32 E CA 1.637 58.042 56.400 0.009 0.000 0.818 32 E CB -0.239 29.463 29.700 0.004 0.000 0.749 32 E HN 0.494 nan 8.360 nan 0.000 0.453 33 S N 0.420 116.107 115.700 -0.022 0.000 2.359 33 S HA -0.156 4.314 4.470 -0.000 0.000 0.223 33 S C 2.152 176.719 174.600 -0.056 0.000 1.039 33 S CA 1.239 59.428 58.200 -0.018 0.000 1.042 33 S CB -0.284 62.929 63.200 0.022 0.000 0.915 33 S HN 0.211 nan 8.310 nan 0.000 0.439 34 I N 1.199 121.713 120.570 -0.093 0.000 2.226 34 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 34 I C 2.664 178.569 176.117 -0.355 0.000 1.100 34 I CA 1.538 62.658 61.300 -0.299 0.000 1.374 34 I CB -0.384 37.445 38.000 -0.285 0.000 1.057 34 I HN 0.365 nan 8.210 nan 0.000 0.413 35 K N 1.561 121.808 120.400 -0.254 0.000 2.057 35 K HA -0.260 4.060 4.320 -0.000 0.000 0.207 35 K C 2.250 178.600 176.600 -0.417 0.000 1.049 35 K CA 1.657 57.703 56.287 -0.401 0.000 0.931 35 K CB -0.065 32.292 32.500 -0.238 0.000 0.714 35 K HN 0.111 nan 8.250 nan 0.000 0.440 36 K N 0.317 120.562 120.400 -0.258 0.000 2.032 36 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 36 K C 1.794 178.223 176.600 -0.285 0.000 1.048 36 K CA 1.781 57.930 56.287 -0.229 0.000 0.927 36 K CB -0.037 32.379 32.500 -0.140 0.000 0.712 36 K HN 0.190 nan 8.250 nan 0.000 0.441 37 N N 0.942 119.483 118.700 -0.264 0.000 2.106 37 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 37 N C 1.962 177.172 175.510 -0.500 0.000 1.029 37 N CA 1.089 53.913 53.050 -0.377 0.000 0.848 37 N CB -0.325 38.187 38.487 0.042 0.000 1.007 37 N HN 0.182 nan 8.380 nan 0.000 0.423 38 L N 1.265 122.339 121.223 -0.249 0.000 2.079 38 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 38 L C 1.823 178.577 176.870 -0.193 0.000 1.081 38 L CA 0.944 55.737 54.840 -0.078 0.000 0.752 38 L CB -0.460 41.535 42.059 -0.106 0.000 0.896 38 L HN 0.146 nan 8.230 nan 0.000 0.433 39 N N -0.390 118.087 118.700 -0.370 0.000 2.149 39 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 39 N C 1.829 177.214 175.510 -0.209 0.000 1.019 39 N CA 1.214 54.088 53.050 -0.293 0.000 0.857 39 N CB -0.373 37.924 38.487 -0.316 0.000 0.997 39 N HN 0.131 nan 8.380 nan 0.000 0.426 40 V N 0.570 120.289 119.914 -0.325 0.000 2.323 40 V HA -0.152 3.968 4.120 -0.000 0.000 0.244 40 V C 1.749 177.740 176.094 -0.172 0.000 1.041 40 V CA 1.262 63.379 62.300 -0.306 0.000 1.025 40 V CB -0.620 30.921 31.823 -0.470 0.000 0.656 40 V HN 0.089 nan 8.190 nan 0.000 0.451 41 F N -0.308 119.659 119.950 0.028 0.000 2.234 41 F HA 0.010 4.537 4.527 -0.000 0.000 0.299 41 F C 2.128 177.953 175.800 0.042 0.000 1.087 41 F CA 0.693 58.720 58.000 0.046 0.000 1.340 41 F CB -0.949 38.103 39.000 0.087 0.000 1.031 41 F HN 0.082 nan 8.300 nan 0.000 0.500 42 I N -0.128 120.550 120.570 0.180 0.000 2.315 42 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 42 I C 2.606 178.773 176.117 0.083 0.000 1.117 42 I CA 1.098 62.477 61.300 0.133 0.000 1.404 42 I CB -0.662 37.410 38.000 0.121 0.000 1.071 42 I HN 0.099 nan 8.210 nan 0.000 0.419 43 A N 0.809 123.656 122.820 0.046 0.000 1.877 43 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 43 A C 2.554 180.162 177.584 0.041 0.000 1.186 43 A CA 1.787 53.841 52.037 0.027 0.000 0.620 43 A CB -0.839 18.160 19.000 -0.002 0.000 0.822 43 A HN 0.409 nan 8.150 nan 0.000 0.443 44 A N 0.046 122.904 122.820 0.063 0.000 1.865 44 A HA 0.097 4.417 4.320 -0.000 0.000 0.217 44 A C 2.567 180.185 177.584 0.057 0.000 1.191 44 A CA 2.495 54.574 52.037 0.069 0.000 0.623 44 A CB -1.269 17.800 19.000 0.114 0.000 0.826 44 A HN 1.149 nan 8.150 nan 0.000 0.444 45 A N -0.251 122.613 122.820 0.072 0.000 1.892 45 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 45 A C 2.142 179.744 177.584 0.030 0.000 1.188 45 A CA 2.063 54.128 52.037 0.046 0.000 0.631 45 A CB -0.528 18.507 19.000 0.059 0.000 0.822 45 A HN 0.577 nan 8.150 nan 0.000 0.447 46 K N -0.580 119.841 120.400 0.036 0.000 2.057 46 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 46 K C 2.244 178.854 176.600 0.015 0.000 1.050 46 K CA 1.498 57.799 56.287 0.023 0.000 0.935 46 K CB -0.183 32.332 32.500 0.025 0.000 0.715 46 K HN 0.523 nan 8.250 nan 0.000 0.439 47 K N 1.426 121.837 120.400 0.018 0.000 2.063 47 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 47 K C 2.102 178.707 176.600 0.008 0.000 1.048 47 K CA 1.281 57.576 56.287 0.012 0.000 0.928 47 K CB 0.027 32.535 32.500 0.014 0.000 0.713 47 K HN -0.036 nan 8.250 nan 0.000 0.442 48 R N 0.473 120.979 120.500 0.010 0.000 2.307 48 R HA -0.077 4.263 4.340 -0.000 0.000 0.199 48 R C 0.077 176.374 176.300 -0.005 0.000 1.000 48 R CA 0.598 56.700 56.100 0.002 0.000 1.023 48 R CB -0.122 30.180 30.300 0.003 0.000 0.908 48 R HN 0.276 nan 8.270 nan 0.000 0.473 49 N N 1.227 119.927 118.700 -0.001 0.000 2.738 49 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 49 N C -1.581 173.922 175.510 -0.013 0.000 1.047 49 N CA 1.232 54.279 53.050 -0.005 0.000 0.707 49 N CB -0.892 37.591 38.487 -0.007 0.000 0.937 49 N HN 0.531 nan 8.380 nan 0.000 0.545 50 E N -0.977 119.216 120.200 -0.012 0.000 2.445 50 E HA 0.555 4.905 4.350 -0.000 0.000 0.273 50 E C -0.053 176.540 176.600 -0.012 0.000 0.961 50 E CA -0.620 55.764 56.400 -0.026 0.000 0.807 50 E CB 1.186 30.860 29.700 -0.043 0.000 1.362 50 E HN 0.411 nan 8.360 nan 0.000 0.453 51 C N -0.139 119.147 119.300 -0.024 0.000 2.382 51 C HA 0.649 5.109 4.460 -0.000 0.000 0.363 51 C C 0.171 175.153 174.990 -0.014 0.000 1.213 51 C CA -1.053 57.966 59.018 0.001 0.000 2.363 51 C CB -0.573 27.176 27.740 0.015 0.000 2.397 51 C HN 0.504 nan 8.230 nan 0.000 0.573 52 L N 2.644 123.880 121.223 0.021 0.000 2.467 52 L HA 0.247 4.587 4.340 -0.000 0.000 0.270 52 L C 0.793 177.615 176.870 -0.081 0.000 1.205 52 L CA 1.040 55.885 54.840 0.009 0.000 0.828 52 L CB -0.281 41.827 42.059 0.082 0.000 1.101 52 L HN 0.666 nan 8.230 nan 0.000 0.479 53 D N 0.016 120.333 120.400 -0.139 0.000 2.369 53 D HA 0.058 4.698 4.640 -0.000 0.000 0.241 53 D C 0.175 176.335 176.300 -0.234 0.000 1.271 53 D CA -0.162 53.666 54.000 -0.287 0.000 0.942 53 D CB 0.196 40.848 40.800 -0.246 0.000 1.129 53 D HN 0.332 nan 8.370 nan 0.000 0.476 54 H N 0.143 119.187 119.070 -0.043 0.000 2.928 54 H HA 0.174 4.730 4.556 -0.000 0.000 0.338 54 H C 0.194 175.629 175.328 0.177 0.000 1.047 54 H CA 0.436 56.508 56.048 0.040 0.000 1.435 54 H CB 0.179 29.846 29.762 -0.160 0.000 1.428 54 H HN 0.162 nan 8.280 nan 0.000 0.590 55 I N 3.321 124.105 120.570 0.357 0.000 2.530 55 I HA 0.180 4.350 4.170 -0.000 0.000 0.297 55 I C -0.387 175.655 176.117 -0.125 0.000 1.011 55 I CA -0.941 60.398 61.300 0.064 0.000 1.107 55 I CB 2.072 40.048 38.000 -0.039 0.000 1.285 55 I HN 0.195 nan 8.210 nan 0.000 0.436 56 L N 6.118 127.033 121.223 -0.513 0.000 2.381 56 L HA 0.597 4.937 4.340 -0.000 0.000 0.274 56 L C -1.657 174.915 176.870 -0.497 0.000 0.988 56 L CA 0.024 54.424 54.840 -0.734 0.000 0.824 56 L CB 1.291 42.737 42.059 -1.022 0.000 1.263 56 L HN 0.249 nan 8.230 nan 0.000 0.410 57 F N 3.083 123.025 119.950 -0.012 0.000 2.458 57 F HA 0.775 5.302 4.527 -0.000 0.000 0.336 57 F C 0.307 176.126 175.800 0.031 0.000 1.114 57 F CA -0.337 57.720 58.000 0.096 0.000 0.987 57 F CB 2.238 41.339 39.000 0.169 0.000 1.130 57 F HN 0.552 nan 8.300 nan 0.000 0.458 58 S N 1.405 117.240 115.700 0.224 0.000 2.569 58 S HA 1.000 5.470 4.470 -0.000 0.000 0.280 58 S C -0.588 174.069 174.600 0.094 0.000 1.111 58 S CA -0.441 57.825 58.200 0.109 0.000 0.887 58 S CB 2.027 65.248 63.200 0.035 0.000 1.095 58 S HN 1.483 nan 8.310 nan 0.000 0.476 59 G N 0.888 109.715 108.800 0.045 0.000 2.345 59 G HA2 0.401 4.361 3.960 -0.000 0.000 0.310 59 G HA3 0.401 4.361 3.960 -0.000 0.000 0.310 59 G C -3.678 171.208 174.900 -0.023 0.000 1.476 59 G CA -0.861 44.237 45.100 -0.003 0.000 0.978 59 G HN 0.672 nan 8.290 nan 0.000 0.656 60 P HA 0.364 nan 4.420 nan 0.000 0.266 60 P C 0.604 177.886 177.300 -0.030 0.000 1.186 60 P CA 0.776 63.857 63.100 -0.032 0.000 0.767 60 P CB 0.491 32.160 31.700 -0.053 0.000 0.820 61 A N 2.757 125.588 122.820 0.018 0.000 2.520 61 A HA 0.412 4.732 4.320 -0.000 0.000 0.235 61 A C 1.505 179.096 177.584 0.012 0.000 1.065 61 A CA 0.620 52.672 52.037 0.026 0.000 0.764 61 A CB -1.273 17.751 19.000 0.040 0.000 1.002 61 A HN 0.903 nan 8.150 nan 0.000 0.502 62 G N 0.434 109.242 108.800 0.012 0.000 2.153 62 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.252 62 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.252 62 G C 0.400 175.296 174.900 -0.007 0.000 0.994 62 G CA 0.554 45.653 45.100 -0.002 0.000 0.698 62 G HN 0.838 nan 8.290 nan 0.000 0.521 63 L N -0.313 120.913 121.223 0.006 0.000 2.607 63 L HA 0.422 4.762 4.340 -0.000 0.000 0.228 63 L C 1.924 178.872 176.870 0.130 0.000 1.123 63 L CA 0.729 55.618 54.840 0.081 0.000 0.890 63 L CB 0.117 42.161 42.059 -0.025 0.000 1.103 63 L HN 1.008 nan 8.230 nan 0.000 0.468 64 G N 1.063 109.885 108.800 0.037 0.000 2.167 64 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.194 64 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.194 64 G C 0.825 175.695 174.900 -0.051 0.000 1.027 64 G CA 0.387 45.503 45.100 0.026 0.000 0.717 64 G HN 0.493 nan 8.290 nan 0.000 0.501 65 K N -1.352 118.993 120.400 -0.093 0.000 2.186 65 K HA 0.092 4.412 4.320 -0.000 0.000 0.202 65 K C 2.004 178.445 176.600 -0.266 0.000 1.052 65 K CA 1.332 57.465 56.287 -0.257 0.000 0.965 65 K CB -0.240 32.220 32.500 -0.068 0.000 0.746 65 K HN 0.136 nan 8.250 nan 0.000 0.457 66 T N 1.565 116.045 114.554 -0.124 0.000 2.867 66 T HA -0.087 4.263 4.350 -0.000 0.000 0.268 66 T C 1.776 176.289 174.700 -0.311 0.000 1.057 66 T CA 1.782 63.733 62.100 -0.247 0.000 1.136 66 T CB -0.330 68.492 68.868 -0.076 0.000 0.874 66 T HN 0.341 nan 8.240 nan 0.000 0.466 67 T N 2.598 117.034 114.554 -0.196 0.000 2.614 67 T HA 0.005 4.355 4.350 -0.000 0.000 0.263 67 T C 1.999 176.562 174.700 -0.228 0.000 1.055 67 T CA 0.970 62.978 62.100 -0.153 0.000 1.162 67 T CB -0.627 68.222 68.868 -0.032 0.000 0.863 67 T HN 0.214 nan 8.240 nan 0.000 0.414 68 L N 0.836 121.880 121.223 -0.299 0.000 2.051 68 L HA -0.248 4.092 4.340 -0.000 0.000 0.214 68 L C 3.009 179.695 176.870 -0.306 0.000 1.076 68 L CA 1.510 56.095 54.840 -0.425 0.000 0.758 68 L CB -0.733 40.922 42.059 -0.672 0.000 0.890 68 L HN 0.288 nan 8.230 nan 0.000 0.433 69 A N 0.038 122.658 122.820 -0.334 0.000 1.892 69 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 69 A C 2.052 179.540 177.584 -0.160 0.000 1.188 69 A CA 2.213 54.143 52.037 -0.177 0.000 0.631 69 A CB -0.719 17.951 19.000 -0.550 0.000 0.822 69 A HN 0.559 nan 8.150 nan 0.000 0.447 70 N N -0.408 118.155 118.700 -0.229 0.000 2.270 70 N HA -0.033 4.707 4.740 -0.000 0.000 0.181 70 N C 1.729 177.175 175.510 -0.107 0.000 1.016 70 N CA 1.286 54.251 53.050 -0.143 0.000 0.870 70 N CB -0.209 38.190 38.487 -0.147 0.000 0.979 70 N HN 0.525 nan 8.380 nan 0.000 0.431 71 I N 1.547 121.998 120.570 -0.198 0.000 2.226 71 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 71 I C 2.158 178.185 176.117 -0.151 0.000 1.100 71 I CA 0.990 62.121 61.300 -0.281 0.000 1.374 71 I CB -0.146 37.473 38.000 -0.634 0.000 1.057 71 I HN 0.049 nan 8.210 nan 0.000 0.413 72 I N 0.584 121.106 120.570 -0.080 0.000 2.361 72 I HA -0.296 3.874 4.170 -0.000 0.000 0.251 72 I C 2.738 178.914 176.117 0.099 0.000 1.133 72 I CA 1.657 63.006 61.300 0.082 0.000 1.413 72 I CB -0.391 37.718 38.000 0.182 0.000 1.073 72 I HN 0.344 nan 8.210 nan 0.000 0.424 73 S N 0.260 116.005 115.700 0.075 0.000 2.383 73 S HA -0.264 4.206 4.470 -0.000 0.000 0.227 73 S C 2.097 176.751 174.600 0.089 0.000 1.026 73 S CA 0.906 59.156 58.200 0.083 0.000 0.981 73 S CB -0.827 62.413 63.200 0.067 0.000 0.818 73 S HN 0.561 nan 8.310 nan 0.000 0.472 74 Y N 2.445 122.729 120.300 -0.027 0.000 2.184 74 Y HA 0.107 4.657 4.550 -0.000 0.000 0.290 74 Y C 1.407 177.308 175.900 0.001 0.000 1.129 74 Y CA 1.217 59.302 58.100 -0.024 0.000 1.144 74 Y CB -0.265 38.160 38.460 -0.059 0.000 0.995 74 Y HN 0.167 nan 8.280 nan 0.000 0.513 78 A N 1.490 124.313 122.820 0.005 0.000 2.380 78 A HA 0.844 5.164 4.320 -0.000 0.000 0.315 78 A C -0.307 177.306 177.584 0.047 0.000 1.101 78 A CA -0.597 51.461 52.037 0.036 0.000 0.771 78 A CB 0.919 19.957 19.000 0.063 0.000 1.287 78 A HN 0.233 nan 8.150 nan 0.000 0.436 79 N N 0.113 118.844 118.700 0.052 0.000 2.483 79 N HA 0.456 5.196 4.740 -0.000 0.000 0.269 79 N C -0.928 174.626 175.510 0.073 0.000 1.209 79 N CA -0.158 52.924 53.050 0.053 0.000 0.969 79 N CB 0.848 39.361 38.487 0.043 0.000 1.173 79 N HN 0.635 nan 8.380 nan 0.000 0.475 80 I N 0.713 121.324 120.570 0.069 0.000 2.545 80 I HA 0.351 4.521 4.170 -0.000 0.000 0.292 80 I C -0.960 175.208 176.117 0.085 0.000 1.040 80 I CA -0.829 60.525 61.300 0.089 0.000 1.068 80 I CB 1.254 39.298 38.000 0.073 0.000 1.251 80 I HN 0.449 nan 8.210 nan 0.000 0.424 81 K N 5.285 125.750 120.400 0.109 0.000 2.376 81 K HA 0.568 4.888 4.320 -0.000 0.000 0.257 81 K C -1.279 175.413 176.600 0.154 0.000 0.939 81 K CA -0.372 55.972 56.287 0.095 0.000 0.809 81 K CB 1.767 34.298 32.500 0.051 0.000 1.121 81 K HN 0.621 nan 8.250 nan 0.000 0.425 82 T N 1.668 116.314 114.554 0.153 0.000 2.918 82 T HA 0.483 4.833 4.350 -0.000 0.000 0.286 82 T C -0.776 173.998 174.700 0.123 0.000 1.026 82 T CA -0.508 61.729 62.100 0.228 0.000 1.031 82 T CB 1.740 70.771 68.868 0.270 0.000 1.046 82 T HN 0.690 nan 8.240 nan 0.000 0.479 83 T N -0.091 114.514 114.554 0.086 0.000 2.700 83 T HA 0.672 5.022 4.350 -0.000 0.000 0.307 83 T C -2.021 172.648 174.700 -0.051 0.000 1.580 83 T CA -0.352 61.755 62.100 0.011 0.000 0.992 83 T CB 1.046 69.908 68.868 -0.010 0.000 1.577 83 T HN 0.898 nan 8.240 nan 0.000 0.496 84 A N 0.599 123.386 122.820 -0.055 0.000 2.454 84 A HA 0.876 5.196 4.320 -0.000 0.000 0.302 84 A C 1.240 178.772 177.584 -0.088 0.000 1.079 84 A CA 0.120 52.107 52.037 -0.083 0.000 0.731 84 A CB 1.072 20.042 19.000 -0.050 0.000 1.299 84 A HN 1.447 nan 8.150 nan 0.000 0.413 85 A N 1.840 124.592 122.820 -0.114 0.000 1.859 85 A HA 0.093 4.413 4.320 -0.000 0.000 0.217 85 A C -0.966 176.563 177.584 -0.092 0.000 1.198 85 A CA 1.929 53.897 52.037 -0.114 0.000 0.629 85 A CB -1.874 17.029 19.000 -0.162 0.000 0.830 85 A HN 0.635 nan 8.150 nan 0.000 0.446 89 E N 2.949 123.126 120.200 -0.038 0.000 3.297 89 E HA 0.165 4.515 4.350 -0.000 0.000 0.232 89 E C 0.254 176.834 176.600 -0.033 0.000 1.143 89 E CA -0.141 56.238 56.400 -0.035 0.000 1.741 89 E CB 1.032 30.716 29.700 -0.028 0.000 1.925 89 E HN 0.515 nan 8.360 nan 0.000 0.924 90 K N 1.237 121.619 120.400 -0.030 0.000 2.339 90 K HA 0.170 4.490 4.320 -0.000 0.000 0.286 90 K C 0.533 177.113 176.600 -0.033 0.000 1.050 90 K CA 0.228 56.499 56.287 -0.027 0.000 0.956 90 K CB 1.125 33.611 32.500 -0.023 0.000 0.990 90 K HN 0.004 nan 8.250 nan 0.000 0.475 91 S N 2.978 118.659 115.700 -0.033 0.000 2.365 91 S HA -0.182 4.288 4.470 -0.000 0.000 0.225 91 S C 1.762 176.341 174.600 -0.035 0.000 1.039 91 S CA 1.641 59.819 58.200 -0.038 0.000 1.033 91 S CB -0.330 62.850 63.200 -0.034 0.000 0.887 91 S HN 0.939 nan 8.310 nan 0.000 0.447 92 G N 1.552 110.335 108.800 -0.028 0.000 2.422 92 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 92 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 92 G C 1.142 176.025 174.900 -0.028 0.000 1.146 92 G CA 1.183 46.268 45.100 -0.025 0.000 0.769 92 G HN 0.513 nan 8.290 nan 0.000 0.547 93 D N 0.517 120.899 120.400 -0.029 0.000 2.126 93 D HA -0.172 4.468 4.640 -0.000 0.000 0.190 93 D C 2.381 178.658 176.300 -0.038 0.000 1.001 93 D CA 1.183 55.164 54.000 -0.031 0.000 0.841 93 D CB -0.446 40.336 40.800 -0.030 0.000 0.949 93 D HN 0.183 nan 8.370 nan 0.000 0.446 94 L N 0.829 122.026 121.223 -0.044 0.000 2.012 94 L HA -0.040 4.300 4.340 -0.000 0.000 0.210 94 L C 2.365 179.202 176.870 -0.054 0.000 1.073 94 L CA 2.515 57.323 54.840 -0.053 0.000 0.748 94 L CB -1.297 40.727 42.059 -0.060 0.000 0.891 94 L HN 0.094 nan 8.230 nan 0.000 0.431 95 A N -0.535 122.259 122.820 -0.043 0.000 1.940 95 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 95 A C 2.440 180.002 177.584 -0.037 0.000 1.176 95 A CA 2.030 54.045 52.037 -0.035 0.000 0.631 95 A CB -1.153 17.832 19.000 -0.025 0.000 0.814 95 A HN 0.626 nan 8.150 nan 0.000 0.446 96 A N -0.050 122.748 122.820 -0.036 0.000 1.873 96 A HA -0.039 4.281 4.320 -0.000 0.000 0.215 96 A C 2.107 179.663 177.584 -0.048 0.000 1.186 96 A CA 1.367 53.384 52.037 -0.034 0.000 0.616 96 A CB -0.582 18.401 19.000 -0.028 0.000 0.823 96 A HN 0.486 nan 8.150 nan 0.000 0.442 97 I N 0.073 120.608 120.570 -0.058 0.000 2.151 97 I HA -0.268 3.902 4.170 -0.000 0.000 0.243 97 I C 2.242 178.287 176.117 -0.120 0.000 1.080 97 I CA 0.981 62.234 61.300 -0.077 0.000 1.339 97 I CB -0.348 37.605 38.000 -0.079 0.000 1.039 97 I HN 0.243 nan 8.210 nan 0.000 0.409 98 L N 0.556 121.698 121.223 -0.135 0.000 2.012 98 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 98 L C 2.966 179.766 176.870 -0.117 0.000 1.073 98 L CA 2.689 57.416 54.840 -0.189 0.000 0.748 98 L CB -2.266 39.722 42.059 -0.118 0.000 0.891 98 L HN 0.460 nan 8.230 nan 0.000 0.431 99 T N -0.676 113.841 114.554 -0.062 0.000 2.778 99 T HA -0.185 4.165 4.350 -0.000 0.000 0.269 99 T C 1.053 175.732 174.700 -0.034 0.000 1.050 99 T CA 1.327 63.408 62.100 -0.032 0.000 1.137 99 T CB -0.898 67.958 68.868 -0.020 0.000 0.860 99 T HN 0.469 nan 8.240 nan 0.000 0.468 100 N N 1.547 120.217 118.700 -0.049 0.000 2.758 100 N HA 0.333 5.073 4.740 -0.000 0.000 0.293 100 N C -0.753 174.728 175.510 -0.049 0.000 1.273 100 N CA -0.423 52.604 53.050 -0.038 0.000 1.022 100 N CB -0.402 38.066 38.487 -0.032 0.000 1.334 100 N HN 0.463 nan 8.380 nan 0.000 0.519 101 L N -0.206 120.983 121.223 -0.057 0.000 2.409 101 L HA 0.444 4.784 4.340 -0.000 0.000 0.272 101 L C -0.344 176.524 176.870 -0.004 0.000 0.980 101 L CA -0.926 53.880 54.840 -0.057 0.000 0.826 101 L CB 1.980 43.942 42.059 -0.160 0.000 1.268 101 L HN 0.062 nan 8.230 nan 0.000 0.407 102 S N 1.487 117.197 115.700 0.017 0.000 2.576 102 S HA 0.064 4.534 4.470 -0.000 0.000 0.276 102 S C 0.131 174.769 174.600 0.063 0.000 1.339 102 S CA -0.435 57.785 58.200 0.034 0.000 1.039 102 S CB 1.029 64.246 63.200 0.029 0.000 0.902 102 S HN 0.493 nan 8.310 nan 0.000 0.516 103 E N 1.120 121.356 120.200 0.060 0.000 2.491 103 E HA 0.132 4.482 4.350 -0.000 0.000 0.250 103 E C 1.030 177.672 176.600 0.069 0.000 1.061 103 E CA 0.905 57.348 56.400 0.071 0.000 0.942 103 E CB -0.195 29.527 29.700 0.037 0.000 0.957 103 E HN 0.986 nan 8.360 nan 0.000 0.480 104 G N 4.822 113.686 108.800 0.107 0.000 2.284 104 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.201 104 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.201 104 G C 0.117 175.097 174.900 0.134 0.000 0.998 104 G CA -0.018 45.139 45.100 0.095 0.000 0.651 104 G HN 0.574 nan 8.290 nan 0.000 0.489 105 D N 0.380 120.871 120.400 0.152 0.000 2.335 105 D HA 0.443 5.083 4.640 -0.000 0.000 0.236 105 D C 0.862 177.306 176.300 0.240 0.000 1.297 105 D CA 0.480 54.572 54.000 0.154 0.000 0.906 105 D CB 0.707 41.570 40.800 0.104 0.000 1.164 105 D HN 0.363 nan 8.370 nan 0.000 0.469 106 I N 0.738 121.436 120.570 0.214 0.000 2.465 106 I HA 0.191 4.361 4.170 -0.000 0.000 0.291 106 I C -0.758 175.518 176.117 0.265 0.000 1.014 106 I CA -1.022 60.449 61.300 0.286 0.000 1.093 106 I CB 1.879 40.023 38.000 0.239 0.000 1.267 106 I HN 0.016 nan 8.210 nan 0.000 0.431 107 L N 7.368 128.799 121.223 0.347 0.000 2.294 107 L HA 0.474 4.814 4.340 -0.000 0.000 0.283 107 L C -1.295 175.778 176.870 0.338 0.000 1.015 107 L CA -0.144 54.843 54.840 0.246 0.000 0.831 107 L CB 0.897 43.031 42.059 0.126 0.000 1.217 107 L HN 0.386 nan 8.230 nan 0.000 0.420 108 F N 6.655 126.692 119.950 0.145 0.000 2.385 108 F HA 0.614 5.141 4.527 -0.000 0.000 0.360 108 F C -0.663 175.207 175.800 0.118 0.000 1.122 108 F CA -0.760 57.333 58.000 0.154 0.000 1.090 108 F CB 0.665 39.748 39.000 0.139 0.000 1.150 108 F HN 0.335 nan 8.300 nan 0.000 0.472 109 I N 5.873 126.170 120.570 -0.455 0.000 2.355 109 I HA 0.215 4.385 4.170 -0.000 0.000 0.288 109 I C -0.665 175.065 176.117 -0.645 0.000 0.999 109 I CA -0.733 60.317 61.300 -0.416 0.000 1.163 109 I CB 1.337 39.249 38.000 -0.147 0.000 1.316 109 I HN 0.477 nan 8.210 nan 0.000 0.454 110 D N 5.007 125.059 120.400 -0.579 0.000 2.253 110 D HA 0.201 4.841 4.640 -0.000 0.000 0.249 110 D C 0.267 176.467 176.300 -0.166 0.000 1.049 110 D CA 0.107 53.883 54.000 -0.374 0.000 0.929 110 D CB 0.975 41.663 40.800 -0.187 0.000 1.176 110 D HN 0.577 nan 8.370 nan 0.000 0.437 111 E N 0.751 120.917 120.200 -0.056 0.000 2.586 111 E HA -0.270 4.080 4.350 -0.000 0.000 0.259 111 E C 1.226 177.686 176.600 -0.234 0.000 1.107 111 E CA 0.137 56.483 56.400 -0.089 0.000 0.754 111 E CB -1.382 28.236 29.700 -0.137 0.000 1.335 111 E HN 0.534 nan 8.360 nan 0.000 0.411 112 I N 1.272 121.792 120.570 -0.084 0.000 2.502 112 I HA -0.311 3.859 4.170 -0.000 0.000 0.258 112 I C 2.484 178.575 176.117 -0.042 0.000 1.172 112 I CA 2.043 63.307 61.300 -0.061 0.000 1.430 112 I CB -0.172 37.832 38.000 0.007 0.000 1.086 112 I HN 0.417 nan 8.210 nan 0.000 0.440 113 H N 0.570 119.636 119.070 -0.008 0.000 2.545 113 H HA -0.053 4.503 4.556 -0.000 0.000 0.282 113 H C 1.216 176.545 175.328 0.003 0.000 1.020 113 H CA 0.440 56.492 56.048 0.006 0.000 1.243 113 H CB -0.514 29.253 29.762 0.010 0.000 1.377 113 H HN 0.418 nan 8.280 nan 0.000 0.581 114 R N 0.886 121.122 120.500 -0.439 0.000 2.480 114 R HA 0.318 4.658 4.340 -0.000 0.000 0.277 114 R C -0.036 176.178 176.300 -0.144 0.000 1.008 114 R CA -0.250 55.682 56.100 -0.279 0.000 1.090 114 R CB 0.485 30.571 30.300 -0.356 0.000 1.234 114 R HN 0.181 nan 8.270 nan 0.000 0.549 115 L N 1.979 123.139 121.223 -0.106 0.000 2.349 115 L HA 0.120 4.460 4.340 -0.000 0.000 0.275 115 L C 0.764 177.596 176.870 -0.062 0.000 1.115 115 L CA -0.289 54.501 54.840 -0.084 0.000 0.820 115 L CB 1.195 43.203 42.059 -0.086 0.000 1.135 115 L HN 0.171 nan 8.230 nan 0.000 0.445 116 S N 2.542 118.207 115.700 -0.060 0.000 2.549 116 S HA 0.138 4.608 4.470 -0.000 0.000 0.283 116 S C -1.785 172.784 174.600 -0.051 0.000 1.320 116 S CA -1.126 57.047 58.200 -0.044 0.000 1.058 116 S CB 0.889 64.064 63.200 -0.040 0.000 0.882 116 S HN 0.430 nan 8.310 nan 0.000 0.498 117 P HA -0.224 nan 4.420 nan 0.000 0.218 117 P C 1.621 178.890 177.300 -0.052 0.000 1.152 117 P CA 2.185 65.269 63.100 -0.027 0.000 0.857 117 P CB -0.225 31.477 31.700 0.003 0.000 0.787 118 A N -0.733 122.060 122.820 -0.044 0.000 1.865 118 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 118 A C 2.247 179.782 177.584 -0.081 0.000 1.191 118 A CA 1.834 53.842 52.037 -0.049 0.000 0.623 118 A CB -1.603 17.376 19.000 -0.035 0.000 0.826 118 A HN 0.130 nan 8.150 nan 0.000 0.444 119 I N -0.790 119.726 120.570 -0.090 0.000 2.226 119 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 119 I C 2.572 178.579 176.117 -0.183 0.000 1.100 119 I CA 1.757 62.990 61.300 -0.111 0.000 1.374 119 I CB -0.435 37.509 38.000 -0.093 0.000 1.057 119 I HN 0.539 nan 8.210 nan 0.000 0.413 120 E N 1.017 121.085 120.200 -0.220 0.000 2.160 120 E HA -0.305 4.045 4.350 -0.000 0.000 0.195 120 E C 1.966 178.142 176.600 -0.707 0.000 0.991 120 E CA 1.403 57.561 56.400 -0.404 0.000 0.810 120 E CB 0.108 29.635 29.700 -0.289 0.000 0.742 120 E HN 0.322 nan 8.360 nan 0.000 0.466 121 E N -0.370 119.602 120.200 -0.381 0.000 2.208 121 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 121 E C 1.737 178.238 176.600 -0.165 0.000 0.988 121 E CA 0.694 56.956 56.400 -0.230 0.000 0.828 121 E CB 0.204 29.885 29.700 -0.031 0.000 0.763 121 E HN 0.138 nan 8.360 nan 0.000 0.478 122 V N 0.516 120.329 119.914 -0.168 0.000 2.951 122 V HA -0.089 4.031 4.120 -0.000 0.000 0.255 122 V C 2.036 178.053 176.094 -0.128 0.000 1.088 122 V CA 0.991 63.227 62.300 -0.106 0.000 1.109 122 V CB -0.195 31.578 31.823 -0.082 0.000 0.724 122 V HN 0.267 nan 8.190 nan 0.000 0.471 123 L N -0.894 120.191 121.223 -0.230 0.000 2.131 123 L HA 0.002 4.342 4.340 -0.000 0.000 0.206 123 L C 2.323 179.085 176.870 -0.180 0.000 1.087 123 L CA 1.794 56.505 54.840 -0.215 0.000 0.767 123 L CB -0.668 41.230 42.059 -0.267 0.000 0.917 123 L HN 0.285 nan 8.230 nan 0.000 0.441 124 Y N 0.968 121.194 120.300 -0.124 0.000 2.069 124 Y HA -0.206 4.344 4.550 -0.000 0.000 0.278 124 Y C -0.174 175.627 175.900 -0.164 0.000 1.175 124 Y CA 1.873 59.883 58.100 -0.151 0.000 1.134 124 Y CB -2.747 35.650 38.460 -0.105 0.000 0.965 124 Y HN 0.307 nan 8.280 nan 0.000 0.498 125 P HA -0.030 nan 4.420 nan 0.000 0.221 125 P C 0.571 177.820 177.300 -0.085 0.000 1.150 125 P CA 1.531 64.619 63.100 -0.020 0.000 0.800 125 P CB -0.236 31.467 31.700 0.004 0.000 0.787 129 D N -0.603 119.661 120.400 -0.227 0.000 2.454 129 D HA 0.132 4.772 4.640 -0.000 0.000 0.214 129 D C -0.463 175.896 176.300 0.098 0.000 1.088 129 D CA 0.383 54.358 54.000 -0.041 0.000 0.855 129 D CB 0.408 41.206 40.800 -0.003 0.000 1.025 129 D HN 0.213 nan 8.370 nan 0.000 0.502 130 Y N 0.254 120.576 120.300 0.036 0.000 3.790 130 Y HA -0.277 4.273 4.550 -0.000 0.000 0.226 130 Y C -0.145 175.795 175.900 0.067 0.000 1.257 130 Y CA 0.352 58.493 58.100 0.067 0.000 1.765 130 Y CB -2.179 36.309 38.460 0.047 0.000 1.552 130 Y HN -0.067 nan 8.280 nan 0.000 0.650 131 R N 0.662 121.237 120.500 0.126 0.000 2.508 131 R HA 0.775 5.115 4.340 -0.000 0.000 0.283 131 R C -1.236 175.096 176.300 0.053 0.000 1.120 131 R CA -0.882 55.273 56.100 0.092 0.000 0.958 131 R CB 2.504 32.848 30.300 0.074 0.000 1.215 131 R HN 0.101 nan 8.270 nan 0.000 0.427 143 Q N 0.269 120.070 119.800 0.000 0.000 2.395 143 Q HA 0.603 4.943 4.340 -0.000 0.000 0.271 143 Q C -0.062 175.938 176.000 0.001 0.000 1.026 143 Q CA 0.963 56.766 55.803 0.001 0.000 0.900 143 Q CB 0.769 29.508 28.738 0.001 0.000 1.266 143 Q HN 1.618 nan 8.270 nan 0.000 0.430 144 T N 1.142 115.697 114.554 0.001 0.000 2.927 144 T HA 0.561 4.911 4.350 -0.000 0.000 0.350 144 T C -0.889 173.813 174.700 0.003 0.000 1.746 144 T CA -0.385 61.717 62.100 0.002 0.000 1.081 144 T CB 0.478 69.347 68.868 0.002 0.000 1.551 144 T HN 0.687 nan 8.240 nan 0.000 0.489 145 I N 0.952 121.525 120.570 0.004 0.000 2.041 145 I HA 0.439 4.609 4.170 -0.000 0.000 0.314 145 I C -0.219 175.902 176.117 0.008 0.000 0.431 145 I CA -1.163 60.141 61.300 0.005 0.000 3.271 145 I CB -0.098 37.905 38.000 0.006 0.000 1.549 145 I HN 0.595 nan 8.210 nan 0.000 0.546 146 K N 1.086 121.492 120.400 0.010 0.000 1.682 146 K HA -0.138 4.182 4.320 -0.000 0.000 0.585 146 K C -0.446 176.164 176.600 0.017 0.000 1.828 146 K CA 1.113 57.408 56.287 0.013 0.000 0.967 146 K CB -1.097 31.410 32.500 0.012 0.000 1.624 146 K HN 0.653 nan 8.250 nan 0.000 0.656 147 I N 0.214 120.796 120.570 0.020 0.000 7.187 147 I HA -0.190 3.980 4.170 -0.000 0.000 0.126 147 I C 0.059 176.200 176.117 0.039 0.000 1.836 147 I CA 0.191 61.506 61.300 0.026 0.000 2.037 147 I CB -0.526 37.486 38.000 0.020 0.000 3.610 147 I HN 0.555 nan 8.210 nan 0.000 0.169 148 D N 5.298 125.726 120.400 0.047 0.000 2.399 148 D HA 0.851 5.491 4.640 -0.000 0.000 0.288 148 D C -0.371 175.985 176.300 0.095 0.000 1.197 148 D CA -0.192 53.848 54.000 0.068 0.000 1.081 148 D CB 0.649 41.484 40.800 0.059 0.000 1.139 148 D HN 0.334 nan 8.370 nan 0.000 0.554 149 L N -0.624 120.676 121.223 0.128 0.000 2.705 149 L HA 0.226 4.566 4.340 -0.000 0.000 0.260 149 L C -2.239 174.748 176.870 0.196 0.000 0.921 149 L CA -1.134 53.817 54.840 0.184 0.000 0.948 149 L CB 1.888 44.111 42.059 0.275 0.000 1.427 149 L HN 0.044 nan 8.230 nan 0.000 0.432 150 P HA -0.133 nan 4.420 nan 0.000 0.218 150 P C -0.974 176.400 177.300 0.124 0.000 1.152 150 P CA 1.216 64.397 63.100 0.135 0.000 0.857 150 P CB 0.055 31.832 31.700 0.130 0.000 0.787 151 K N -2.456 118.090 120.400 0.243 0.000 3.186 151 K HA -0.065 4.255 4.320 -0.000 0.000 0.992 151 K C -0.329 176.379 176.600 0.181 0.000 1.173 151 K CA -0.093 56.196 56.287 0.003 0.000 1.156 151 K CB -1.794 30.536 32.500 -0.284 0.000 3.174 151 K HN 0.261 nan 8.250 nan 0.000 0.166 152 F N -1.554 118.508 119.950 0.186 0.000 2.876 152 F HA 0.786 5.313 4.527 -0.000 0.000 0.358 152 F C -0.276 175.670 175.800 0.243 0.000 1.209 152 F CA -1.001 57.105 58.000 0.177 0.000 1.051 152 F CB 1.459 40.565 39.000 0.177 0.000 1.474 152 F HN -0.054 nan 8.300 nan 0.000 0.521 153 T N 2.654 117.394 114.554 0.310 0.000 2.815 153 T HA 0.468 4.818 4.350 -0.000 0.000 0.289 153 T C -1.346 173.643 174.700 0.481 0.000 1.000 153 T CA -0.283 61.947 62.100 0.217 0.000 0.958 153 T CB 1.176 70.159 68.868 0.192 0.000 0.944 153 T HN 0.667 nan 8.240 nan 0.000 0.442 154 L N 5.530 127.059 121.223 0.511 0.000 2.260 154 L HA 0.579 4.919 4.340 -0.000 0.000 0.289 154 L C -0.851 176.310 176.870 0.485 0.000 1.057 154 L CA -0.319 54.821 54.840 0.500 0.000 0.811 154 L CB 0.029 42.215 42.059 0.212 0.000 1.184 154 L HN 0.601 nan 8.230 nan 0.000 0.429 155 I N 5.234 126.089 120.570 0.475 0.000 2.339 155 I HA 0.488 4.657 4.170 -0.000 0.000 0.290 155 I C 0.610 176.970 176.117 0.406 0.000 0.994 155 I CA -0.494 61.098 61.300 0.487 0.000 1.191 155 I CB 1.525 39.886 38.000 0.602 0.000 1.343 155 I HN 0.734 nan 8.210 nan 0.000 0.458 156 G N 4.449 113.391 108.800 0.238 0.000 2.416 156 G HA2 0.758 4.718 3.960 -0.000 0.000 0.329 156 G HA3 0.758 4.718 3.960 -0.000 0.000 0.329 156 G C -1.103 173.817 174.900 0.034 0.000 1.173 156 G CA -0.499 44.619 45.100 0.030 0.000 0.929 156 G HN 0.732 nan 8.290 nan 0.000 0.475 157 A N 1.115 123.932 122.820 -0.006 0.000 2.356 157 A HA 0.869 5.189 4.320 -0.000 0.000 0.310 157 A C -0.310 177.328 177.584 0.091 0.000 1.075 157 A CA -0.611 51.511 52.037 0.143 0.000 0.746 157 A CB 2.162 21.337 19.000 0.291 0.000 1.221 157 A HN 1.026 nan 8.150 nan 0.000 0.443 158 T N -0.112 114.515 114.554 0.121 0.000 2.900 158 T HA 0.562 4.912 4.350 -0.000 0.000 0.303 158 T C 0.670 175.404 174.700 0.058 0.000 1.142 158 T CA 0.415 62.604 62.100 0.148 0.000 1.007 158 T CB 1.443 70.388 68.868 0.128 0.000 1.156 158 T HN 1.158 nan 8.240 nan 0.000 0.490 159 T N 0.636 115.189 114.554 -0.002 0.000 3.054 159 T HA 0.348 4.698 4.350 -0.000 0.000 0.255 159 T C 0.523 175.136 174.700 -0.145 0.000 1.035 159 T CA -0.368 61.712 62.100 -0.033 0.000 0.941 159 T CB 0.131 69.013 68.868 0.024 0.000 1.026 159 T HN 0.400 nan 8.240 nan 0.000 0.533 160 R N 1.043 121.325 120.500 -0.363 0.000 2.748 160 R HA 0.621 4.961 4.340 -0.000 0.000 0.283 160 R C 1.176 177.319 176.300 -0.261 0.000 1.507 160 R CA 0.082 55.945 56.100 -0.395 0.000 1.666 160 R CB 0.246 30.090 30.300 -0.760 0.000 1.237 160 R HN 0.317 nan 8.270 nan 0.000 0.633 161 A N 1.148 123.896 122.820 -0.119 0.000 1.917 161 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 161 A C 1.349 178.912 177.584 -0.036 0.000 1.182 161 A CA 1.718 53.721 52.037 -0.057 0.000 0.633 161 A CB -0.435 18.550 19.000 -0.023 0.000 0.819 161 A HN 0.527 nan 8.150 nan 0.000 0.448 165 S N 2.595 118.359 115.700 0.107 0.000 2.580 165 S HA 0.334 4.804 4.470 -0.000 0.000 0.274 165 S C 0.834 175.490 174.600 0.094 0.000 1.329 165 S CA -0.323 57.936 58.200 0.099 0.000 1.036 165 S CB 0.879 64.156 63.200 0.128 0.000 0.919 165 S HN 0.668 nan 8.310 nan 0.000 0.515 166 N N 2.888 121.620 118.700 0.054 0.000 2.104 166 N HA -0.019 4.721 4.740 -0.000 0.000 0.190 166 N C -1.098 174.418 175.510 0.010 0.000 1.024 166 N CA 1.148 54.216 53.050 0.029 0.000 0.853 166 N CB -2.003 36.486 38.487 0.003 0.000 1.008 166 N HN 0.539 nan 8.380 nan 0.000 0.424 167 P HA -0.101 nan 4.420 nan 0.000 0.218 167 P C 1.589 178.853 177.300 -0.060 0.000 1.146 167 P CA 0.698 63.687 63.100 -0.186 0.000 0.813 167 P CB 0.123 31.622 31.700 -0.335 0.000 0.778 168 L N 0.117 121.468 121.223 0.213 0.000 2.145 168 L HA 0.008 4.348 4.340 -0.000 0.000 0.201 168 L C 2.499 179.556 176.870 0.312 0.000 1.075 168 L CA 1.545 56.592 54.840 0.346 0.000 0.773 168 L CB -0.993 41.276 42.059 0.349 0.000 0.936 168 L HN -0.169 nan 8.230 nan 0.000 0.451 169 R N -1.120 119.541 120.500 0.268 0.000 2.092 169 R HA -0.092 4.248 4.340 -0.000 0.000 0.231 169 R C 1.288 177.728 176.300 0.233 0.000 1.119 169 R CA 1.586 57.868 56.100 0.305 0.000 0.970 169 R CB -1.012 29.360 30.300 0.120 0.000 0.864 169 R HN 0.216 nan 8.270 nan 0.000 0.440 170 D N 0.681 121.140 120.400 0.098 0.000 2.378 170 D HA -0.063 4.577 4.640 -0.000 0.000 0.222 170 D C 1.281 177.579 176.300 -0.003 0.000 0.980 170 D CA 0.767 54.783 54.000 0.027 0.000 0.907 170 D CB -0.017 40.772 40.800 -0.018 0.000 0.899 170 D HN 0.356 nan 8.370 nan 0.000 0.527 171 R N -0.682 119.809 120.500 -0.014 0.000 2.334 171 R HA 0.136 4.476 4.340 -0.000 0.000 0.216 171 R C -0.084 176.098 176.300 -0.197 0.000 0.905 171 R CA -0.192 55.829 56.100 -0.132 0.000 1.064 171 R CB 0.325 30.504 30.300 -0.202 0.000 1.046 171 R HN 0.052 nan 8.270 nan 0.000 0.508 172 F N 0.808 120.744 119.950 -0.023 0.000 2.404 172 F HA 0.289 4.816 4.527 -0.000 0.000 0.358 172 F C 1.459 177.198 175.800 -0.101 0.000 1.120 172 F CA -0.578 57.405 58.000 -0.028 0.000 1.144 172 F CB 0.994 39.954 39.000 -0.067 0.000 1.133 172 F HN -0.018 nan 8.300 nan 0.000 0.495 176 F N 0.764 120.671 119.950 -0.072 0.000 2.556 176 F HA 0.560 5.087 4.527 -0.000 0.000 0.314 176 F C -0.178 175.680 175.800 0.096 0.000 1.106 176 F CA -0.691 57.340 58.000 0.051 0.000 0.911 176 F CB 1.863 40.957 39.000 0.155 0.000 1.190 176 F HN 0.210 nan 8.300 nan 0.000 0.448 177 R N 3.088 123.753 120.500 0.275 0.000 2.288 177 R HA 0.546 4.886 4.340 -0.000 0.000 0.326 177 R C -1.322 175.064 176.300 0.143 0.000 0.959 177 R CA -1.003 55.199 56.100 0.170 0.000 0.834 177 R CB 1.194 31.555 30.300 0.102 0.000 1.157 177 R HN 0.388 nan 8.270 nan 0.000 0.470 178 L N 2.593 123.885 121.223 0.115 0.000 2.456 178 L HA 0.070 4.410 4.340 -0.000 0.000 0.272 178 L C 0.741 177.567 176.870 -0.072 0.000 1.189 178 L CA 0.851 55.702 54.840 0.018 0.000 0.846 178 L CB 0.178 42.232 42.059 -0.008 0.000 1.111 178 L HN 0.496 nan 8.230 nan 0.000 0.475 179 E N 1.412 121.537 120.200 -0.125 0.000 2.232 179 E HA 0.429 4.779 4.350 -0.000 0.000 0.265 179 E C -0.815 175.643 176.600 -0.236 0.000 1.001 179 E CA -0.798 55.539 56.400 -0.106 0.000 0.870 179 E CB 0.965 30.635 29.700 -0.051 0.000 1.175 179 E HN 0.201 nan 8.360 nan 0.000 0.407 180 F N 0.546 120.455 119.950 -0.068 0.000 2.435 180 F HA 0.151 4.678 4.527 -0.000 0.000 0.316 180 F C 0.193 175.919 175.800 -0.123 0.000 1.220 180 F CA 0.068 58.071 58.000 0.005 0.000 1.241 180 F CB 0.351 39.420 39.000 0.115 0.000 1.234 180 F HN 0.340 nan 8.300 nan 0.000 0.569 181 Y N 0.721 121.163 120.300 0.236 0.000 2.352 181 Y HA 0.344 4.894 4.550 -0.000 0.000 0.326 181 Y C 0.200 176.163 175.900 0.106 0.000 1.166 181 Y CA -1.030 57.141 58.100 0.119 0.000 1.182 181 Y CB 0.783 39.280 38.460 0.061 0.000 1.216 181 Y HN 0.343 nan 8.280 nan 0.000 0.474 182 K N 1.056 121.572 120.400 0.194 0.000 2.180 182 K HA 0.028 4.348 4.320 -0.000 0.000 0.251 182 K C 0.019 176.689 176.600 0.116 0.000 1.014 182 K CA -0.349 56.007 56.287 0.115 0.000 0.913 182 K CB 0.540 33.081 32.500 0.070 0.000 1.008 182 K HN 0.626 nan 8.250 nan 0.000 0.490 183 D N 0.289 120.731 120.400 0.070 0.000 2.144 183 D HA -0.145 4.495 4.640 -0.000 0.000 0.200 183 D C 1.855 178.176 176.300 0.035 0.000 0.978 183 D CA 1.526 55.556 54.000 0.049 0.000 0.833 183 D CB -0.174 40.642 40.800 0.026 0.000 0.961 183 D HN 0.547 nan 8.370 nan 0.000 0.470 184 S N 0.172 115.892 115.700 0.034 0.000 2.402 184 S HA -0.130 4.340 4.470 -0.000 0.000 0.229 184 S C 1.788 176.406 174.600 0.030 0.000 1.021 184 S CA 0.752 58.966 58.200 0.024 0.000 0.974 184 S CB -0.276 62.936 63.200 0.020 0.000 0.800 184 S HN 0.286 nan 8.310 nan 0.000 0.484 185 E N 1.336 121.572 120.200 0.061 0.000 2.046 185 E HA 0.044 4.394 4.350 -0.000 0.000 0.190 185 E C 2.101 178.712 176.600 0.019 0.000 0.982 185 E CA 1.075 57.522 56.400 0.078 0.000 0.800 185 E CB -0.348 29.469 29.700 0.195 0.000 0.756 185 E HN 0.466 nan 8.360 nan 0.000 0.449 186 L N 0.888 122.120 121.223 0.014 0.000 2.012 186 L HA -0.227 4.112 4.340 -0.000 0.000 0.210 186 L C 2.657 179.493 176.870 -0.056 0.000 1.073 186 L CA 1.007 55.809 54.840 -0.062 0.000 0.748 186 L CB -0.638 41.400 42.059 -0.035 0.000 0.891 186 L HN 0.155 nan 8.230 nan 0.000 0.431 187 A N 0.576 123.381 122.820 -0.025 0.000 1.881 187 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 187 A C 2.245 179.807 177.584 -0.036 0.000 1.215 187 A CA 2.122 54.143 52.037 -0.026 0.000 0.648 187 A CB -1.033 17.959 19.000 -0.013 0.000 0.832 187 A HN 0.384 nan 8.150 nan 0.000 0.455 188 L N -0.762 120.442 121.223 -0.033 0.000 2.012 188 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 188 L C 2.582 179.414 176.870 -0.064 0.000 1.073 188 L CA 1.588 56.405 54.840 -0.039 0.000 0.748 188 L CB -0.617 41.425 42.059 -0.028 0.000 0.891 188 L HN 0.426 nan 8.230 nan 0.000 0.431 189 I N -0.299 120.215 120.570 -0.094 0.000 2.208 189 I HA -0.334 3.836 4.170 -0.000 0.000 0.245 189 I C 2.453 178.507 176.117 -0.104 0.000 1.097 189 I CA 1.456 62.677 61.300 -0.132 0.000 1.363 189 I CB -0.264 37.611 38.000 -0.207 0.000 1.051 189 I HN 0.247 nan 8.210 nan 0.000 0.413 190 L N -0.135 121.037 121.223 -0.086 0.000 2.056 190 L HA -0.223 4.117 4.340 -0.000 0.000 0.207 190 L C 2.660 179.499 176.870 -0.051 0.000 1.078 190 L CA 1.367 56.167 54.840 -0.066 0.000 0.749 190 L CB -0.632 41.394 42.059 -0.054 0.000 0.901 190 L HN 0.286 nan 8.230 nan 0.000 0.433 191 Q N 0.148 119.920 119.800 -0.045 0.000 2.096 191 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 191 Q C 2.233 178.211 176.000 -0.037 0.000 0.982 191 Q CA 1.596 57.378 55.803 -0.035 0.000 0.850 191 Q CB -0.047 28.674 28.738 -0.029 0.000 0.901 191 Q HN 0.478 nan 8.270 nan 0.000 0.422 192 K N 0.204 120.576 120.400 -0.046 0.000 2.062 192 K HA -0.044 4.276 4.320 -0.000 0.000 0.205 192 K C 2.158 178.728 176.600 -0.050 0.000 1.051 192 K CA 1.023 57.282 56.287 -0.047 0.000 0.941 192 K CB -0.158 32.309 32.500 -0.055 0.000 0.719 192 K HN 0.111 nan 8.250 nan 0.000 0.440 193 A N 1.865 124.649 122.820 -0.059 0.000 1.902 193 A HA -0.122 4.197 4.320 -0.000 0.000 0.217 193 A C 2.434 179.992 177.584 -0.043 0.000 1.181 193 A CA 1.830 53.833 52.037 -0.057 0.000 0.623 193 A CB -0.743 18.216 19.000 -0.068 0.000 0.818 193 A HN 0.324 nan 8.150 nan 0.000 0.443 194 A N -0.336 122.461 122.820 -0.038 0.000 1.883 194 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 194 A C 2.122 179.692 177.584 -0.024 0.000 1.186 194 A CA 1.878 53.898 52.037 -0.027 0.000 0.624 194 A CB -0.724 18.262 19.000 -0.024 0.000 0.822 194 A HN 0.735 nan 8.150 nan 0.000 0.444 195 L N 0.004 121.212 121.223 -0.026 0.000 2.043 195 L HA -0.203 4.136 4.340 -0.000 0.000 0.212 195 L C 2.196 179.052 176.870 -0.023 0.000 1.075 195 L CA 2.385 57.211 54.840 -0.023 0.000 0.752 195 L CB -0.550 41.495 42.059 -0.024 0.000 0.891 195 L HN 0.389 nan 8.230 nan 0.000 0.432 196 K N -0.831 119.552 120.400 -0.029 0.000 2.209 196 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 196 K C 1.741 178.326 176.600 -0.024 0.000 1.048 196 K CA 1.131 57.401 56.287 -0.028 0.000 0.940 196 K CB -0.213 32.266 32.500 -0.036 0.000 0.729 196 K HN 0.374 nan 8.250 nan 0.000 0.451 197 L N 0.847 122.056 121.223 -0.023 0.000 2.612 197 L HA 0.053 4.393 4.340 -0.000 0.000 0.230 197 L C 0.094 176.955 176.870 -0.015 0.000 1.140 197 L CA -0.256 54.573 54.840 -0.019 0.000 0.896 197 L CB -0.566 41.482 42.059 -0.018 0.000 1.065 197 L HN 0.275 nan 8.230 nan 0.000 0.447 198 N N 1.227 119.918 118.700 -0.015 0.000 2.780 198 N HA -0.176 4.564 4.740 -0.000 0.000 0.247 198 N C -0.804 174.701 175.510 -0.009 0.000 1.076 198 N CA 0.733 53.776 53.050 -0.012 0.000 0.688 198 N CB -0.467 38.014 38.487 -0.011 0.000 0.957 198 N HN 0.180 nan 8.380 nan 0.000 0.551 199 K N -0.235 120.159 120.400 -0.010 0.000 2.508 199 K HA 0.471 4.791 4.320 -0.000 0.000 0.260 199 K C -0.751 175.844 176.600 -0.009 0.000 0.949 199 K CA -0.529 55.754 56.287 -0.007 0.000 0.834 199 K CB 1.519 34.017 32.500 -0.004 0.000 1.365 199 K HN 0.077 nan 8.250 nan 0.000 0.437 200 T N 0.981 115.531 114.554 -0.007 0.000 2.801 200 T HA 0.138 4.488 4.350 -0.000 0.000 0.306 200 T C -0.422 174.273 174.700 -0.008 0.000 1.020 200 T CA -0.320 61.775 62.100 -0.009 0.000 0.948 200 T CB 0.112 68.976 68.868 -0.007 0.000 0.962 200 T HN 0.514 nan 8.240 nan 0.000 0.465 201 C N 5.813 125.106 119.300 -0.012 0.000 2.256 201 C HA 0.313 4.773 4.460 -0.000 0.000 0.333 201 C C 0.820 175.801 174.990 -0.014 0.000 1.183 201 C CA -0.743 58.267 59.018 -0.013 0.000 1.692 201 C CB -1.510 26.220 27.740 -0.017 0.000 2.274 201 C HN 0.859 nan 8.230 nan 0.000 0.509 202 E N 2.761 122.954 120.200 -0.012 0.000 2.436 202 E HA -0.071 4.279 4.350 -0.000 0.000 0.262 202 E C 1.036 177.628 176.600 -0.013 0.000 1.063 202 E CA 0.272 56.665 56.400 -0.012 0.000 0.944 202 E CB 0.692 30.386 29.700 -0.010 0.000 0.950 202 E HN 0.837 nan 8.360 nan 0.000 0.444 203 E N 2.690 122.882 120.200 -0.012 0.000 2.065 203 E HA -0.296 4.054 4.350 -0.000 0.000 0.201 203 E C 1.258 177.851 176.600 -0.013 0.000 1.016 203 E CA 1.745 58.138 56.400 -0.012 0.000 0.818 203 E CB 0.132 29.826 29.700 -0.010 0.000 0.749 203 E HN 0.352 nan 8.360 nan 0.000 0.453 204 K N -0.146 120.247 120.400 -0.013 0.000 2.209 204 K HA -0.127 4.193 4.320 -0.000 0.000 0.204 204 K C 2.064 178.654 176.600 -0.018 0.000 1.048 204 K CA 0.975 57.254 56.287 -0.014 0.000 0.940 204 K CB -0.091 32.401 32.500 -0.013 0.000 0.729 204 K HN 0.176 nan 8.250 nan 0.000 0.451 205 A N 1.501 124.310 122.820 -0.019 0.000 1.897 205 A HA -0.020 4.300 4.320 -0.000 0.000 0.215 205 A C 2.393 179.963 177.584 -0.024 0.000 1.181 205 A CA 1.504 53.527 52.037 -0.023 0.000 0.620 205 A CB -0.613 18.375 19.000 -0.021 0.000 0.821 205 A HN 0.293 nan 8.150 nan 0.000 0.443 206 A N -0.019 122.788 122.820 -0.022 0.000 1.877 206 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 206 A C 2.159 179.730 177.584 -0.022 0.000 1.186 206 A CA 1.552 53.575 52.037 -0.024 0.000 0.620 206 A CB -0.690 18.295 19.000 -0.024 0.000 0.822 206 A HN 0.467 nan 8.150 nan 0.000 0.443 207 L N -0.963 120.249 121.223 -0.018 0.000 2.083 207 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 207 L C 2.656 179.516 176.870 -0.018 0.000 1.083 207 L CA 1.734 56.565 54.840 -0.014 0.000 0.752 207 L CB -0.415 41.637 42.059 -0.011 0.000 0.899 207 L HN 0.459 nan 8.230 nan 0.000 0.433 208 E N 0.705 120.891 120.200 -0.023 0.000 2.107 208 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 208 E C 2.055 178.635 176.600 -0.033 0.000 0.982 208 E CA 1.127 57.511 56.400 -0.028 0.000 0.809 208 E CB -0.075 29.605 29.700 -0.033 0.000 0.756 208 E HN 0.416 nan 8.360 nan 0.000 0.459 209 I N 0.174 120.724 120.570 -0.033 0.000 2.233 209 I HA -0.204 3.966 4.170 -0.000 0.000 0.243 209 I C 2.360 178.458 176.117 -0.033 0.000 1.093 209 I CA 0.915 62.194 61.300 -0.036 0.000 1.380 209 I CB -0.459 37.521 38.000 -0.034 0.000 1.067 209 I HN 0.167 nan 8.210 nan 0.000 0.413 210 A N 0.953 123.757 122.820 -0.026 0.000 1.892 210 A HA -0.308 4.012 4.320 -0.000 0.000 0.218 210 A C 2.368 179.946 177.584 -0.010 0.000 1.188 210 A CA 2.168 54.196 52.037 -0.015 0.000 0.631 210 A CB -0.683 18.313 19.000 -0.007 0.000 0.822 210 A HN 0.372 nan 8.150 nan 0.000 0.447 211 K N -0.396 119.994 120.400 -0.016 0.000 2.160 211 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 211 K C 1.480 178.052 176.600 -0.046 0.000 1.047 211 K CA 1.649 57.923 56.287 -0.022 0.000 0.930 211 K CB -0.102 32.383 32.500 -0.025 0.000 0.720 211 K HN 0.525 nan 8.250 nan 0.000 0.450 212 R N -0.710 119.758 120.500 -0.053 0.000 2.432 212 R HA 0.149 4.489 4.340 -0.000 0.000 0.260 212 R C 0.874 177.128 176.300 -0.077 0.000 0.935 212 R CA -0.033 56.021 56.100 -0.077 0.000 1.080 212 R CB 0.766 31.026 30.300 -0.067 0.000 1.155 212 R HN -0.013 nan 8.270 nan 0.000 0.531 213 S N 1.075 116.744 115.700 -0.053 0.000 2.575 213 S HA 0.059 4.529 4.470 -0.000 0.000 0.215 213 S C 0.639 175.211 174.600 -0.046 0.000 0.966 213 S CA -0.270 57.903 58.200 -0.045 0.000 0.911 213 S CB 0.019 63.202 63.200 -0.028 0.000 0.780 213 S HN 0.347 nan 8.310 nan 0.000 0.514 214 R N 1.571 122.023 120.500 -0.080 0.000 3.422 214 R HA -0.193 4.147 4.340 -0.000 0.000 0.267 214 R C -0.355 176.016 176.300 0.118 0.000 1.074 214 R CA 0.613 56.600 56.100 -0.189 0.000 0.718 214 R CB -2.543 27.485 30.300 -0.453 0.000 1.157 214 R HN 0.292 nan 8.270 nan 0.000 0.440 215 S N -1.658 114.188 115.700 0.243 0.000 3.477 215 S HA -0.202 4.268 4.470 -0.000 0.000 0.357 215 S C -0.134 174.721 174.600 0.425 0.000 1.083 215 S CA 1.660 60.084 58.200 0.373 0.000 1.042 215 S CB -0.769 62.737 63.200 0.511 0.000 0.911 215 S HN 0.602 nan 8.310 nan 0.000 0.490 216 T N 1.082 115.761 114.554 0.209 0.000 2.864 216 T HA 0.392 4.742 4.350 -0.000 0.000 0.299 216 T C -1.752 172.921 174.700 -0.045 0.000 1.011 216 T CA -1.541 60.631 62.100 0.120 0.000 0.975 216 T CB 1.973 70.910 68.868 0.115 0.000 0.962 216 T HN -0.207 nan 8.240 nan 0.000 0.448 217 P HA -0.200 nan 4.420 nan 0.000 0.218 217 P C 1.618 178.832 177.300 -0.144 0.000 1.154 217 P CA 1.054 63.998 63.100 -0.260 0.000 0.872 217 P CB 0.299 31.761 31.700 -0.397 0.000 0.790 218 R N -0.247 120.196 120.500 -0.096 0.000 2.073 218 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 218 R C 2.268 178.539 176.300 -0.049 0.000 1.134 218 R CA 1.465 57.527 56.100 -0.063 0.000 0.952 218 R CB -0.772 29.505 30.300 -0.038 0.000 0.850 218 R HN 0.135 nan 8.270 nan 0.000 0.433 219 I N 0.803 121.349 120.570 -0.040 0.000 2.179 219 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 219 I C 2.598 178.689 176.117 -0.043 0.000 1.088 219 I CA 1.295 62.574 61.300 -0.036 0.000 1.357 219 I CB -0.473 37.505 38.000 -0.036 0.000 1.051 219 I HN 0.324 nan 8.210 nan 0.000 0.409 220 A N 0.978 123.766 122.820 -0.054 0.000 1.902 220 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 220 A C 2.280 179.830 177.584 -0.057 0.000 1.181 220 A CA 1.418 53.421 52.037 -0.057 0.000 0.623 220 A CB -0.832 18.123 19.000 -0.074 0.000 0.818 220 A HN 0.395 nan 8.150 nan 0.000 0.443 221 L N -1.276 119.907 121.223 -0.067 0.000 2.201 221 L HA -0.119 4.221 4.340 -0.000 0.000 0.212 221 L C 2.746 179.593 176.870 -0.040 0.000 1.105 221 L CA 1.349 56.153 54.840 -0.060 0.000 0.775 221 L CB -0.387 41.629 42.059 -0.072 0.000 0.913 221 L HN 0.453 nan 8.230 nan 0.000 0.440 222 R N 0.668 121.148 120.500 -0.034 0.000 2.057 222 R HA -0.116 4.224 4.340 -0.000 0.000 0.229 222 R C 2.329 178.623 176.300 -0.010 0.000 1.136 222 R CA 1.235 57.323 56.100 -0.020 0.000 0.952 222 R CB -0.183 30.106 30.300 -0.019 0.000 0.848 222 R HN 0.278 nan 8.270 nan 0.000 0.430 223 L N 1.082 122.296 121.223 -0.014 0.000 2.127 223 L HA -0.201 4.139 4.340 -0.000 0.000 0.211 223 L C 2.498 179.370 176.870 0.003 0.000 1.089 223 L CA 0.515 55.352 54.840 -0.005 0.000 0.757 223 L CB -0.509 41.539 42.059 -0.019 0.000 0.899 223 L HN 0.279 nan 8.230 nan 0.000 0.434 224 L N 0.312 121.529 121.223 -0.010 0.000 2.012 224 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 224 L C 2.472 179.348 176.870 0.010 0.000 1.073 224 L CA 1.846 56.682 54.840 -0.006 0.000 0.748 224 L CB -0.546 41.499 42.059 -0.023 0.000 0.891 224 L HN 0.105 nan 8.230 nan 0.000 0.431 225 K N -1.022 119.381 120.400 0.005 0.000 2.280 225 K HA -0.121 4.199 4.320 -0.000 0.000 0.202 225 K C 2.028 178.648 176.600 0.033 0.000 1.047 225 K CA 0.744 57.037 56.287 0.010 0.000 0.942 225 K CB -0.064 32.434 32.500 -0.003 0.000 0.739 225 K HN 0.295 nan 8.250 nan 0.000 0.457 226 R N 0.313 120.848 120.500 0.059 0.000 2.080 226 R HA 0.007 4.347 4.340 -0.000 0.000 0.222 226 R C 2.299 178.741 176.300 0.237 0.000 1.107 226 R CA 0.664 56.838 56.100 0.124 0.000 0.980 226 R CB -0.680 29.698 30.300 0.129 0.000 0.879 226 R HN 0.020 nan 8.270 nan 0.000 0.439 227 V N 1.698 121.707 119.914 0.157 0.000 2.358 227 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 227 V C 2.679 178.877 176.094 0.173 0.000 1.047 227 V CA 1.762 64.158 62.300 0.159 0.000 1.035 227 V CB -0.606 31.242 31.823 0.043 0.000 0.658 227 V HN 0.295 nan 8.190 nan 0.000 0.452 228 R N 0.383 120.941 120.500 0.097 0.000 2.096 228 R HA -0.238 4.102 4.340 -0.000 0.000 0.240 228 R C 2.011 178.348 176.300 0.062 0.000 1.139 228 R CA 2.389 58.526 56.100 0.062 0.000 0.952 228 R CB -0.494 29.822 30.300 0.026 0.000 0.854 228 R HN 0.473 nan 8.270 nan 0.000 0.436 229 D N -0.182 120.244 120.400 0.043 0.000 2.158 229 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 229 D C 1.689 177.926 176.300 -0.104 0.000 0.995 229 D CA 1.330 55.294 54.000 -0.059 0.000 0.846 229 D CB -0.328 40.391 40.800 -0.135 0.000 0.941 229 D HN 0.257 nan 8.370 nan 0.000 0.456 230 F N 1.006 120.949 119.950 -0.012 0.000 2.186 230 F HA -0.040 4.487 4.527 -0.000 0.000 0.299 230 F C 2.461 178.255 175.800 -0.010 0.000 1.090 230 F CA 0.894 58.888 58.000 -0.010 0.000 1.307 230 F CB -0.490 38.504 39.000 -0.010 0.000 1.019 230 F HN -0.082 nan 8.300 nan 0.000 0.489 231 A N 0.073 122.991 122.820 0.165 0.000 1.877 231 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 231 A C 1.942 179.552 177.584 0.042 0.000 1.186 231 A CA 2.111 54.199 52.037 0.085 0.000 0.620 231 A CB -0.889 18.147 19.000 0.060 0.000 0.822 231 A HN 0.258 nan 8.150 nan 0.000 0.443 232 D N -0.230 120.181 120.400 0.019 0.000 2.104 232 D HA -0.145 4.495 4.640 -0.000 0.000 0.194 232 D C 2.117 178.409 176.300 -0.014 0.000 0.994 232 D CA 2.010 56.006 54.000 -0.006 0.000 0.830 232 D CB -0.559 40.226 40.800 -0.024 0.000 0.959 232 D HN 0.460 nan 8.370 nan 0.000 0.452 233 V N -1.067 118.829 119.914 -0.030 0.000 3.078 233 V HA -0.066 4.054 4.120 -0.000 0.000 0.265 233 V C 0.670 176.763 176.094 -0.002 0.000 1.122 233 V CA 1.260 63.539 62.300 -0.034 0.000 1.141 233 V CB -0.604 31.174 31.823 -0.075 0.000 0.735 233 V HN -0.044 nan 8.190 nan 0.000 0.498 234 N N 0.126 118.838 118.700 0.020 0.000 2.238 234 N HA 0.186 4.926 4.740 -0.000 0.000 0.222 234 N C -0.106 175.415 175.510 0.017 0.000 1.133 234 N CA 0.405 53.472 53.050 0.027 0.000 0.854 234 N CB 0.046 38.562 38.487 0.048 0.000 1.041 234 N HN 0.424 nan 8.380 nan 0.000 0.510 235 D N 0.171 120.577 120.400 0.009 0.000 2.811 235 D HA -0.197 4.443 4.640 -0.000 0.000 0.231 235 D C -0.592 175.713 176.300 0.008 0.000 1.157 235 D CA 1.072 55.075 54.000 0.005 0.000 0.716 235 D CB -1.337 39.465 40.800 0.003 0.000 1.077 235 D HN 0.523 nan 8.370 nan 0.000 0.428 236 E N -0.377 119.831 120.200 0.014 0.000 2.214 236 E HA 0.389 4.739 4.350 -0.000 0.000 0.274 236 E C 0.903 177.509 176.600 0.011 0.000 0.977 236 E CA -0.485 55.924 56.400 0.014 0.000 0.827 236 E CB 1.367 31.079 29.700 0.021 0.000 1.130 236 E HN 0.115 nan 8.360 nan 0.000 0.394 237 E N 1.152 121.356 120.200 0.007 0.000 2.465 237 E HA 0.110 4.460 4.350 -0.000 0.000 0.209 237 E C -0.019 176.583 176.600 0.003 0.000 0.951 237 E CA 0.074 56.476 56.400 0.004 0.000 0.997 237 E CB 0.709 30.409 29.700 0.000 0.000 1.025 237 E HN 0.327 nan 8.360 nan 0.000 0.500 238 I N 2.572 123.144 120.570 0.004 0.000 2.307 238 I HA 0.261 4.431 4.170 -0.000 0.000 0.289 238 I C 0.017 176.137 176.117 0.004 0.000 1.021 238 I CA -0.685 60.617 61.300 0.002 0.000 1.224 238 I CB 0.686 38.686 38.000 0.000 0.000 1.376 238 I HN -0.018 nan 8.210 nan 0.000 0.470 239 I N 5.367 125.938 120.570 0.003 0.000 2.363 239 I HA 0.067 4.237 4.170 -0.000 0.000 0.292 239 I C 1.057 177.171 176.117 -0.005 0.000 1.075 239 I CA 0.223 61.525 61.300 0.003 0.000 1.333 239 I CB 0.797 38.798 38.000 0.003 0.000 1.415 239 I HN 0.548 nan 8.210 nan 0.000 0.502 240 T N 3.851 118.401 114.554 -0.007 0.000 2.881 240 T HA 0.090 4.440 4.350 -0.000 0.000 0.278 240 T C 1.152 175.840 174.700 -0.020 0.000 0.982 240 T CA -0.369 61.724 62.100 -0.012 0.000 0.989 240 T CB 1.434 70.296 68.868 -0.010 0.000 1.058 240 T HN 0.776 nan 8.240 nan 0.000 0.529 241 E N 1.125 121.312 120.200 -0.021 0.000 2.077 241 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 241 E C 1.982 178.560 176.600 -0.036 0.000 0.989 241 E CA 1.285 57.669 56.400 -0.028 0.000 0.800 241 E CB -0.074 29.613 29.700 -0.023 0.000 0.746 241 E HN 0.647 nan 8.360 nan 0.000 0.452 242 K N 0.633 121.014 120.400 -0.032 0.000 2.032 242 K HA -0.229 4.091 4.320 -0.000 0.000 0.209 242 K C 2.383 178.950 176.600 -0.056 0.000 1.048 242 K CA 1.712 57.977 56.287 -0.037 0.000 0.927 242 K CB -0.136 32.348 32.500 -0.026 0.000 0.712 242 K HN -0.026 nan 8.250 nan 0.000 0.441 243 R N -0.152 120.318 120.500 -0.050 0.000 2.115 243 R HA -0.033 4.307 4.340 -0.000 0.000 0.226 243 R C 2.087 178.316 176.300 -0.118 0.000 1.100 243 R CA 1.079 57.136 56.100 -0.071 0.000 0.980 243 R CB -0.170 30.115 30.300 -0.025 0.000 0.875 243 R HN 0.298 nan 8.270 nan 0.000 0.445 244 A N 1.041 123.811 122.820 -0.085 0.000 1.858 244 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 244 A C 1.760 179.266 177.584 -0.130 0.000 1.190 244 A CA 1.917 53.898 52.037 -0.093 0.000 0.617 244 A CB -0.821 18.144 19.000 -0.058 0.000 0.827 244 A HN 0.548 nan 8.150 nan 0.000 0.443 245 N N -0.775 117.861 118.700 -0.106 0.000 2.149 245 N HA -0.198 4.542 4.740 -0.000 0.000 0.188 245 N C 1.905 177.323 175.510 -0.153 0.000 1.019 245 N CA 1.289 54.275 53.050 -0.107 0.000 0.857 245 N CB -0.163 38.280 38.487 -0.074 0.000 0.997 245 N HN 0.740 nan 8.380 nan 0.000 0.426 246 E N 0.980 121.069 120.200 -0.186 0.000 2.033 246 E HA -0.260 4.090 4.350 -0.000 0.000 0.199 246 E C 1.984 178.326 176.600 -0.431 0.000 1.011 246 E CA 1.367 57.618 56.400 -0.250 0.000 0.815 246 E CB -0.100 29.458 29.700 -0.238 0.000 0.755 246 E HN 0.386 nan 8.360 nan 0.000 0.451 247 A N 0.803 123.230 122.820 -0.655 0.000 1.851 247 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 247 A C 2.151 179.510 177.584 -0.375 0.000 1.195 247 A CA 1.548 53.024 52.037 -0.935 0.000 0.622 247 A CB -0.838 17.700 19.000 -0.769 0.000 0.831 247 A HN 0.319 nan 8.150 nan 0.000 0.444 248 L N 0.612 121.701 121.223 -0.224 0.000 2.013 248 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 248 L C 2.177 178.989 176.870 -0.096 0.000 1.073 248 L CA 2.024 56.793 54.840 -0.118 0.000 0.753 248 L CB -1.230 40.774 42.059 -0.092 0.000 0.890 248 L HN 0.400 nan 8.230 nan 0.000 0.432 249 N N -1.444 117.190 118.700 -0.110 0.000 2.142 249 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 249 N C 2.103 177.576 175.510 -0.063 0.000 1.023 249 N CA 1.346 54.351 53.050 -0.075 0.000 0.852 249 N CB -0.415 38.029 38.487 -0.071 0.000 0.998 249 N HN 0.269 nan 8.380 nan 0.000 0.424 250 S N 0.500 116.142 115.700 -0.096 0.000 2.400 250 S HA 0.041 4.511 4.470 -0.000 0.000 0.232 250 S C 1.715 176.325 174.600 0.016 0.000 1.025 250 S CA 0.655 58.832 58.200 -0.038 0.000 0.993 250 S CB -0.090 63.075 63.200 -0.057 0.000 0.808 250 S HN 0.243 nan 8.310 nan 0.000 0.478 251 L N 0.346 121.572 121.223 0.004 0.000 2.509 251 L HA 0.232 4.572 4.340 -0.000 0.000 0.222 251 L C 1.605 178.481 176.870 0.010 0.000 1.123 251 L CA 0.451 55.310 54.840 0.032 0.000 0.856 251 L CB -0.496 41.587 42.059 0.041 0.000 0.985 251 L HN 0.540 nan 8.230 nan 0.000 0.456 252 G N 0.915 109.710 108.800 -0.008 0.000 2.221 252 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.265 252 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.265 252 G C 0.146 175.037 174.900 -0.015 0.000 1.041 252 G CA 0.076 45.170 45.100 -0.010 0.000 0.807 252 G HN 0.111 nan 8.290 nan 0.000 0.502 253 V N 1.343 121.243 119.914 -0.022 0.000 2.479 253 V HA 0.142 4.262 4.120 -0.000 0.000 0.281 253 V C 1.304 177.378 176.094 -0.033 0.000 1.031 253 V CA -0.604 61.680 62.300 -0.027 0.000 1.038 253 V CB 1.162 32.965 31.823 -0.034 0.000 0.981 253 V HN 0.604 nan 8.190 nan 0.000 0.478 254 N N 4.072 122.754 118.700 -0.031 0.000 2.292 254 N HA -0.086 4.654 4.740 -0.000 0.000 0.258 254 N C 1.013 176.497 175.510 -0.044 0.000 1.261 254 N CA 0.099 53.133 53.050 -0.027 0.000 0.845 254 N CB 0.991 39.477 38.487 -0.002 0.000 1.064 254 N HN 0.657 nan 8.380 nan 0.000 0.471 255 E N 2.923 123.103 120.200 -0.034 0.000 2.204 255 E HA -0.108 4.242 4.350 -0.000 0.000 0.195 255 E C 0.968 177.531 176.600 -0.061 0.000 0.990 255 E CA 1.184 57.561 56.400 -0.038 0.000 0.821 255 E CB 0.031 29.720 29.700 -0.019 0.000 0.750 255 E HN 0.561 nan 8.360 nan 0.000 0.477 256 L N -1.586 119.580 121.223 -0.094 0.000 2.640 256 L HA 0.367 4.707 4.340 -0.000 0.000 0.230 256 L C 1.391 178.007 176.870 -0.425 0.000 1.123 256 L CA 0.668 55.362 54.840 -0.242 0.000 0.900 256 L CB 0.247 42.141 42.059 -0.275 0.000 1.146 256 L HN 0.214 nan 8.230 nan 0.000 0.484 257 G N -1.133 107.500 108.800 -0.279 0.000 2.143 257 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.249 257 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.249 257 G C 0.249 174.973 174.900 -0.294 0.000 0.981 257 G CA -0.300 44.643 45.100 -0.261 0.000 0.665 257 G HN 0.128 nan 8.290 nan 0.000 0.528 258 F N 1.704 121.589 119.950 -0.108 0.000 2.506 258 F HA 0.452 4.979 4.527 -0.000 0.000 0.351 258 F C 1.115 176.838 175.800 -0.127 0.000 1.136 258 F CA -0.348 57.570 58.000 -0.137 0.000 1.298 258 F CB 0.466 39.388 39.000 -0.130 0.000 1.145 258 F HN 0.000 nan 8.300 nan 0.000 0.593 259 D N 0.266 120.724 120.400 0.097 0.000 2.478 259 D HA 0.513 5.153 4.640 -0.000 0.000 0.269 259 D C 0.130 176.452 176.300 0.036 0.000 1.232 259 D CA -0.342 53.675 54.000 0.029 0.000 1.059 259 D CB 0.451 41.252 40.800 0.002 0.000 1.104 259 D HN 0.556 nan 8.370 nan 0.000 0.566 263 L N 1.331 122.468 121.223 -0.144 0.000 2.083 263 L HA -0.023 4.317 4.340 -0.000 0.000 0.209 263 L C 2.665 179.492 176.870 -0.071 0.000 1.083 263 L CA 1.269 55.996 54.840 -0.188 0.000 0.752 263 L CB -0.195 41.793 42.059 -0.118 0.000 0.899 263 L HN -0.014 nan 8.230 nan 0.000 0.433 264 R N -0.848 119.646 120.500 -0.009 0.000 2.092 264 R HA -0.220 4.120 4.340 -0.000 0.000 0.231 264 R C 2.424 178.730 176.300 0.010 0.000 1.119 264 R CA 1.502 57.605 56.100 0.006 0.000 0.970 264 R CB -0.330 29.986 30.300 0.026 0.000 0.864 264 R HN 0.287 nan 8.270 nan 0.000 0.440 265 Y N 0.949 121.207 120.300 -0.069 0.000 2.163 265 Y HA -0.151 4.399 4.550 -0.000 0.000 0.288 265 Y C 1.926 177.770 175.900 -0.094 0.000 1.136 265 Y CA 1.654 59.718 58.100 -0.061 0.000 1.147 265 Y CB -0.119 38.318 38.460 -0.037 0.000 0.987 265 Y HN 0.007 nan 8.280 nan 0.000 0.509 266 L N 0.010 121.286 121.223 0.089 0.000 2.083 266 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 266 L C 2.235 179.013 176.870 -0.153 0.000 1.083 266 L CA 1.709 56.515 54.840 -0.056 0.000 0.752 266 L CB -0.536 41.402 42.059 -0.202 0.000 0.899 266 L HN 0.297 nan 8.230 nan 0.000 0.433 267 E N -0.096 120.028 120.200 -0.127 0.000 2.150 267 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 267 E C 2.053 178.574 176.600 -0.132 0.000 0.985 267 E CA 0.853 57.182 56.400 -0.118 0.000 0.814 267 E CB -0.068 29.588 29.700 -0.073 0.000 0.752 267 E HN 0.259 nan 8.360 nan 0.000 0.466 268 L N 0.523 121.650 121.223 -0.160 0.000 2.027 268 L HA -0.147 4.193 4.340 -0.000 0.000 0.206 268 L C 1.865 178.618 176.870 -0.195 0.000 1.074 268 L CA 1.583 56.314 54.840 -0.180 0.000 0.745 268 L CB -0.239 41.677 42.059 -0.238 0.000 0.898 268 L HN 0.048 nan 8.230 nan 0.000 0.433 269 L N -0.933 120.136 121.223 -0.256 0.000 2.072 269 L HA -0.079 4.261 4.340 -0.000 0.000 0.205 269 L C 2.601 179.382 176.870 -0.148 0.000 1.079 269 L CA 2.004 56.725 54.840 -0.198 0.000 0.752 269 L CB -1.448 40.491 42.059 -0.201 0.000 0.906 269 L HN 0.321 nan 8.230 nan 0.000 0.436 270 T N -1.006 113.418 114.554 -0.217 0.000 2.867 270 T HA -0.103 4.247 4.350 -0.000 0.000 0.268 270 T C 1.940 176.587 174.700 -0.087 0.000 1.057 270 T CA 1.154 63.074 62.100 -0.299 0.000 1.136 270 T CB -0.041 68.557 68.868 -0.450 0.000 0.874 270 T HN 0.352 nan 8.240 nan 0.000 0.466 271 A N 1.377 124.147 122.820 -0.083 0.000 1.877 271 A HA 0.417 4.737 4.320 -0.000 0.000 0.216 271 A C 1.570 179.147 177.584 -0.011 0.000 1.186 271 A CA 1.301 53.314 52.037 -0.040 0.000 0.620 271 A CB -1.149 17.815 19.000 -0.060 0.000 0.822 271 A HN 0.669 nan 8.150 nan 0.000 0.443 272 A N -0.351 122.454 122.820 -0.026 0.000 2.366 272 A HA 0.499 4.819 4.320 -0.000 0.000 0.249 272 A C 0.305 177.914 177.584 0.042 0.000 1.084 272 A CA -0.270 51.764 52.037 -0.005 0.000 0.794 272 A CB 0.157 19.142 19.000 -0.026 0.000 1.034 272 A HN 0.388 nan 8.150 nan 0.000 0.491 273 K N 0.245 120.673 120.400 0.048 0.000 2.318 273 K HA 0.274 4.593 4.320 -0.000 0.000 0.243 273 K C 0.258 176.907 176.600 0.082 0.000 1.047 273 K CA -0.199 56.134 56.287 0.077 0.000 0.937 273 K CB 0.186 32.711 32.500 0.042 0.000 1.225 273 K HN 0.659 nan 8.250 nan 0.000 0.506 274 Q N 1.232 121.082 119.800 0.083 0.000 2.667 274 Q HA -0.063 4.277 4.340 -0.000 0.000 0.185 274 Q C -0.826 175.202 176.000 0.046 0.000 1.117 274 Q CA 0.874 56.722 55.803 0.075 0.000 0.937 274 Q CB -0.509 28.259 28.738 0.050 0.000 1.710 274 Q HN 0.109 nan 8.270 nan 0.000 0.447 275 K N 2.093 122.518 120.400 0.040 0.000 2.541 275 K HA 0.353 4.673 4.320 -0.000 0.000 0.250 275 K C -2.595 174.017 176.600 0.019 0.000 0.950 275 K CA -1.984 54.318 56.287 0.024 0.000 0.805 275 K CB 2.042 34.552 32.500 0.016 0.000 1.166 275 K HN 0.069 nan 8.250 nan 0.000 0.430 276 P HA 0.136 nan 4.420 nan 0.000 0.268 276 P C -0.593 176.710 177.300 0.005 0.000 1.204 276 P CA 0.068 63.178 63.100 0.018 0.000 0.768 276 P CB 0.744 32.458 31.700 0.024 0.000 0.842 277 I N 1.924 122.491 120.570 -0.005 0.000 2.378 277 I HA 0.386 4.556 4.170 -0.000 0.000 0.291 277 I C 1.108 177.224 176.117 -0.002 0.000 0.992 277 I CA -0.697 60.593 61.300 -0.018 0.000 1.154 277 I CB 1.953 39.918 38.000 -0.057 0.000 1.315 277 I HN 0.345 nan 8.210 nan 0.000 0.448 278 G N 4.777 113.580 108.800 0.005 0.000 2.476 278 G HA2 0.425 4.385 3.960 -0.000 0.000 0.286 278 G HA3 0.425 4.385 3.960 -0.000 0.000 0.286 278 G C 0.878 175.791 174.900 0.021 0.000 1.177 278 G CA -0.562 44.549 45.100 0.019 0.000 0.870 278 G HN 0.680 nan 8.290 nan 0.000 0.528 279 L N 1.315 122.561 121.223 0.038 0.000 2.010 279 L HA -0.323 4.017 4.340 -0.000 0.000 0.219 279 L C 3.378 180.266 176.870 0.029 0.000 1.077 279 L CA 1.950 56.818 54.840 0.046 0.000 0.773 279 L CB -0.591 41.498 42.059 0.050 0.000 0.892 279 L HN 0.666 nan 8.230 nan 0.000 0.436 280 A N -0.524 122.309 122.820 0.022 0.000 1.909 280 A HA -0.319 4.001 4.320 -0.000 0.000 0.221 280 A C 2.457 180.047 177.584 0.009 0.000 1.223 280 A CA 2.779 54.826 52.037 0.016 0.000 0.658 280 A CB -0.906 18.101 19.000 0.013 0.000 0.831 280 A HN 0.486 nan 8.150 nan 0.000 0.462 281 S N -0.451 115.250 115.700 0.002 0.000 2.335 281 S HA -0.045 4.425 4.470 -0.000 0.000 0.217 281 S C 1.873 176.463 174.600 -0.017 0.000 1.032 281 S CA 1.256 59.450 58.200 -0.010 0.000 0.985 281 S CB -0.553 62.636 63.200 -0.018 0.000 0.896 281 S HN 0.517 nan 8.310 nan 0.000 0.445 282 I N 2.125 122.681 120.570 -0.023 0.000 2.113 282 I HA -0.311 3.859 4.170 -0.000 0.000 0.242 282 I C 2.786 178.905 176.117 0.003 0.000 1.064 282 I CA 1.418 62.697 61.300 -0.036 0.000 1.320 282 I CB -0.661 37.326 38.000 -0.022 0.000 1.028 282 I HN 0.286 nan 8.210 nan 0.000 0.406 283 A N 0.630 123.467 122.820 0.028 0.000 1.908 283 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 283 A C 2.532 180.129 177.584 0.021 0.000 1.181 283 A CA 2.097 54.155 52.037 0.036 0.000 0.627 283 A CB -0.858 18.165 19.000 0.038 0.000 0.818 283 A HN 0.491 nan 8.150 nan 0.000 0.445 284 A N -0.226 122.601 122.820 0.011 0.000 1.877 284 A HA 0.177 4.497 4.320 -0.000 0.000 0.216 284 A C 2.538 180.122 177.584 -0.000 0.000 1.186 284 A CA 2.159 54.199 52.037 0.005 0.000 0.620 284 A CB -1.095 17.906 19.000 0.001 0.000 0.822 284 A HN 1.053 nan 8.150 nan 0.000 0.443 285 A N -0.502 122.312 122.820 -0.010 0.000 1.858 285 A HA 0.008 4.328 4.320 -0.000 0.000 0.216 285 A C 1.632 179.211 177.584 -0.010 0.000 1.190 285 A CA 1.642 53.668 52.037 -0.019 0.000 0.617 285 A CB -0.593 18.382 19.000 -0.041 0.000 0.827 285 A HN 0.421 nan 8.150 nan 0.000 0.443 286 L N 0.925 122.147 121.223 -0.001 0.000 2.645 286 L HA 0.131 4.471 4.340 -0.000 0.000 0.235 286 L C 0.898 177.782 176.870 0.024 0.000 1.150 286 L CA 0.611 55.462 54.840 0.017 0.000 0.911 286 L CB -0.992 41.093 42.059 0.044 0.000 1.077 286 L HN 0.288 nan 8.230 nan 0.000 0.438 287 S N 0.277 115.988 115.700 0.017 0.000 3.367 287 S HA -0.232 4.237 4.470 -0.000 0.000 0.375 287 S C 0.522 175.138 174.600 0.026 0.000 0.962 287 S CA 0.856 59.067 58.200 0.019 0.000 1.229 287 S CB -1.087 62.121 63.200 0.014 0.000 0.905 287 S HN 0.622 nan 8.310 nan 0.000 0.482 288 E N 0.523 120.744 120.200 0.034 0.000 2.369 288 E HA 0.520 4.870 4.350 -0.000 0.000 0.270 288 E C -0.643 175.982 176.600 0.041 0.000 0.909 288 E CA -0.946 55.478 56.400 0.040 0.000 0.775 288 E CB 1.082 30.814 29.700 0.053 0.000 1.270 288 E HN 0.097 nan 8.360 nan 0.000 0.445 289 D N 1.259 121.683 120.400 0.040 0.000 2.472 289 D HA -0.074 4.566 4.640 -0.000 0.000 0.237 289 D C 0.773 177.099 176.300 0.044 0.000 1.141 289 D CA 0.549 54.572 54.000 0.038 0.000 0.875 289 D CB 0.962 41.784 40.800 0.037 0.000 1.192 289 D HN 0.639 nan 8.370 nan 0.000 0.450 290 E N 2.912 123.136 120.200 0.040 0.000 2.153 290 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 290 E C 1.411 178.038 176.600 0.044 0.000 0.988 290 E CA 0.822 57.249 56.400 0.044 0.000 0.811 290 E CB 0.032 29.755 29.700 0.037 0.000 0.746 290 E HN 0.601 nan 8.360 nan 0.000 0.466 291 N N -0.799 117.923 118.700 0.036 0.000 2.300 291 N HA -0.081 4.659 4.740 -0.000 0.000 0.179 291 N C 1.248 176.774 175.510 0.027 0.000 1.016 291 N CA 1.283 54.350 53.050 0.028 0.000 0.876 291 N CB 0.145 38.644 38.487 0.021 0.000 0.979 291 N HN 0.071 nan 8.380 nan 0.000 0.432 292 T N 1.100 115.675 114.554 0.034 0.000 2.962 292 T HA 0.043 4.393 4.350 -0.000 0.000 0.270 292 T C 1.897 176.622 174.700 0.042 0.000 1.088 292 T CA 0.471 62.592 62.100 0.036 0.000 1.127 292 T CB 0.110 69.003 68.868 0.041 0.000 0.883 292 T HN 0.252 nan 8.240 nan 0.000 0.493 293 I N 0.736 121.339 120.570 0.054 0.000 2.286 293 I HA -0.077 4.093 4.170 -0.000 0.000 0.245 293 I C 2.590 178.731 176.117 0.039 0.000 1.104 293 I CA 1.217 62.556 61.300 0.066 0.000 1.397 293 I CB -0.266 37.806 38.000 0.121 0.000 1.072 293 I HN 0.279 nan 8.210 nan 0.000 0.417 294 E N 0.717 120.943 120.200 0.044 0.000 2.046 294 E HA -0.182 4.168 4.350 -0.000 0.000 0.190 294 E C 1.029 177.651 176.600 0.037 0.000 0.982 294 E CA 1.089 57.513 56.400 0.039 0.000 0.800 294 E CB 0.028 29.751 29.700 0.039 0.000 0.756 294 E HN 0.403 nan 8.360 nan 0.000 0.449 295 D N -0.645 119.773 120.400 0.030 0.000 2.349 295 D HA 0.031 4.671 4.640 -0.000 0.000 0.214 295 D C 1.127 177.455 176.300 0.047 0.000 1.063 295 D CA 0.272 54.289 54.000 0.030 0.000 0.847 295 D CB 1.191 41.986 40.800 -0.008 0.000 0.933 295 D HN 0.009 nan 8.370 nan 0.000 0.513 296 V N -0.551 119.394 119.914 0.051 0.000 3.141 296 V HA 0.136 4.256 4.120 -0.000 0.000 0.225 296 V C 1.974 178.110 176.094 0.070 0.000 1.352 296 V CA -0.033 62.308 62.300 0.068 0.000 1.316 296 V CB 0.516 32.368 31.823 0.048 0.000 1.126 296 V HN -0.002 nan 8.190 nan 0.000 0.493 297 I N 0.453 121.037 120.570 0.023 0.000 2.400 297 I HA -0.045 4.125 4.170 -0.000 0.000 0.248 297 I C 2.329 178.377 176.117 -0.116 0.000 1.109 297 I CA 1.421 62.700 61.300 -0.035 0.000 1.425 297 I CB -0.028 37.939 38.000 -0.055 0.000 1.094 297 I HN 0.322 nan 8.210 nan 0.000 0.425 298 E N 0.732 120.853 120.200 -0.132 0.000 2.158 298 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 298 E C -0.741 175.840 176.600 -0.032 0.000 0.982 298 E CA 0.587 56.884 56.400 -0.171 0.000 0.823 298 E CB -0.831 28.790 29.700 -0.132 0.000 0.766 298 E HN 0.364 nan 8.360 nan 0.000 0.468 299 P HA -0.247 nan 4.420 nan 0.000 0.217 299 P C 1.142 178.481 177.300 0.066 0.000 1.162 299 P CA 1.315 64.533 63.100 0.196 0.000 0.901 299 P CB -0.132 31.797 31.700 0.381 0.000 0.793 300 Y N 0.043 120.191 120.300 -0.254 0.000 2.200 300 Y HA -0.149 4.401 4.550 -0.000 0.000 0.290 300 Y C 2.093 177.801 175.900 -0.320 0.000 1.137 300 Y CA 1.388 59.018 58.100 -0.784 0.000 1.163 300 Y CB -1.010 37.080 38.460 -0.617 0.000 0.988 300 Y HN -0.208 nan 8.280 nan 0.000 0.518 301 L N -0.456 120.681 121.223 -0.143 0.000 2.017 301 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 301 L C 2.457 179.286 176.870 -0.068 0.000 1.073 301 L CA 1.331 56.147 54.840 -0.040 0.000 0.745 301 L CB -0.716 41.327 42.059 -0.027 0.000 0.894 301 L HN 0.276 nan 8.230 nan 0.000 0.432 302 L N -0.368 120.804 121.223 -0.085 0.000 2.046 302 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 302 L C 2.897 179.701 176.870 -0.110 0.000 1.077 302 L CA 1.128 55.934 54.840 -0.057 0.000 0.747 302 L CB -0.755 41.297 42.059 -0.013 0.000 0.896 302 L HN 0.250 nan 8.230 nan 0.000 0.432 303 A N 0.337 123.049 122.820 -0.180 0.000 1.902 303 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 303 A C 1.728 179.152 177.584 -0.267 0.000 1.181 303 A CA 2.036 53.959 52.037 -0.190 0.000 0.623 303 A CB -0.554 18.300 19.000 -0.243 0.000 0.818 303 A HN 0.452 nan 8.150 nan 0.000 0.443 304 N N -0.563 117.883 118.700 -0.423 0.000 2.314 304 N HA 0.318 5.058 4.740 -0.000 0.000 0.200 304 N C 0.777 175.984 175.510 -0.506 0.000 1.135 304 N CA 0.869 53.644 53.050 -0.459 0.000 0.835 304 N CB 0.244 38.392 38.487 -0.564 0.000 0.989 304 N HN 0.594 nan 8.380 nan 0.000 0.478 305 G N 0.160 108.774 108.800 -0.310 0.000 2.295 305 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.287 305 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.287 305 G C 0.272 175.020 174.900 -0.253 0.000 1.055 305 G CA 0.322 45.282 45.100 -0.234 0.000 0.922 305 G HN 0.408 nan 8.290 nan 0.000 0.503 306 Y N -0.549 119.721 120.300 -0.049 0.000 2.436 306 Y HA 0.388 4.938 4.550 -0.000 0.000 0.288 306 Y C 1.911 177.829 175.900 0.028 0.000 1.112 306 Y CA 0.966 59.069 58.100 0.005 0.000 1.220 306 Y CB 0.338 38.814 38.460 0.026 0.000 1.073 306 Y HN 0.664 nan 8.280 nan 0.000 0.552 307 I N -2.871 117.798 120.570 0.165 0.000 3.174 307 I HA 0.645 4.815 4.170 -0.000 0.000 0.313 307 I C -1.261 174.911 176.117 0.091 0.000 1.155 307 I CA -1.120 60.267 61.300 0.146 0.000 0.977 307 I CB 2.938 41.067 38.000 0.215 0.000 1.248 307 I HN -0.247 nan 8.210 nan 0.000 0.453 308 E N 1.617 121.873 120.200 0.094 0.000 2.340 308 E HA 0.467 4.817 4.350 -0.000 0.000 0.273 308 E C -1.444 175.200 176.600 0.073 0.000 0.891 308 E CA -1.005 55.435 56.400 0.067 0.000 0.757 308 E CB 2.795 32.527 29.700 0.053 0.000 1.231 308 E HN 0.488 nan 8.360 nan 0.000 0.439 309 R N 1.820 122.356 120.500 0.060 0.000 2.565 309 R HA 0.174 4.514 4.340 -0.000 0.000 0.286 309 R C 0.321 176.649 176.300 0.045 0.000 1.256 309 R CA -0.239 55.896 56.100 0.058 0.000 1.238 309 R CB 0.224 30.556 30.300 0.054 0.000 1.153 309 R HN 0.568 nan 8.270 nan 0.000 0.553 310 T N -1.386 113.194 114.554 0.045 0.000 2.698 310 T HA 0.146 4.496 4.350 -0.000 0.000 0.295 310 T C 1.663 176.382 174.700 0.031 0.000 1.007 310 T CA -0.158 61.964 62.100 0.035 0.000 0.980 310 T CB 1.042 69.931 68.868 0.034 0.000 1.036 310 T HN 0.435 nan 8.240 nan 0.000 0.526 311 A N 0.497 123.332 122.820 0.025 0.000 1.978 311 A HA 0.007 4.327 4.320 -0.000 0.000 0.220 311 A C 1.458 179.055 177.584 0.022 0.000 1.170 311 A CA 1.116 53.166 52.037 0.022 0.000 0.636 311 A CB -0.524 18.487 19.000 0.018 0.000 0.810 311 A HN 0.807 nan 8.150 nan 0.000 0.448 312 K N -0.823 119.591 120.400 0.023 0.000 3.084 312 K HA 0.471 4.791 4.320 -0.000 0.000 0.172 312 K C -0.019 176.595 176.600 0.023 0.000 1.078 312 K CA 0.225 56.524 56.287 0.021 0.000 0.875 312 K CB 0.549 33.059 32.500 0.017 0.000 1.064 312 K HN 0.611 nan 8.250 nan 0.000 0.597 313 G N 1.093 109.911 108.800 0.029 0.000 2.362 313 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.517 313 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.517 313 G C -1.572 173.355 174.900 0.045 0.000 1.256 313 G CA -1.097 44.023 45.100 0.033 0.000 1.027 313 G HN 0.210 nan 8.290 nan 0.000 0.491 314 R N -0.677 119.852 120.500 0.048 0.000 2.832 314 R HA 0.878 5.218 4.340 -0.000 0.000 0.271 314 R C 0.328 176.661 176.300 0.055 0.000 0.996 314 R CA -0.314 55.829 56.100 0.071 0.000 0.977 314 R CB 1.520 31.894 30.300 0.124 0.000 1.168 314 R HN 1.130 nan 8.270 nan 0.000 0.482 315 I N -2.233 118.382 120.570 0.075 0.000 2.894 315 I HA 0.846 5.016 4.170 -0.000 0.000 0.302 315 I C -0.976 175.201 176.117 0.099 0.000 1.188 315 I CA -1.430 59.915 61.300 0.074 0.000 1.014 315 I CB 2.617 40.663 38.000 0.076 0.000 1.242 315 I HN 0.587 nan 8.210 nan 0.000 0.430 316 A N 3.191 126.068 122.820 0.096 0.000 2.290 316 A HA 0.713 5.033 4.320 -0.000 0.000 0.310 316 A C 0.285 177.986 177.584 0.195 0.000 1.202 316 A CA -0.267 51.826 52.037 0.093 0.000 0.837 316 A CB 0.639 19.583 19.000 -0.093 0.000 1.139 316 A HN 0.934 nan 8.150 nan 0.000 0.509 317 S N 1.712 117.518 115.700 0.177 0.000 2.655 317 S HA 0.533 5.003 4.470 -0.000 0.000 0.265 317 S C 1.432 176.199 174.600 0.278 0.000 1.240 317 S CA -0.088 58.222 58.200 0.184 0.000 0.986 317 S CB 0.967 64.224 63.200 0.095 0.000 0.985 317 S HN 1.616 nan 8.310 nan 0.000 0.562 318 A N 1.128 124.072 122.820 0.207 0.000 1.948 318 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 318 A C 2.201 179.922 177.584 0.228 0.000 1.177 318 A CA 1.571 53.736 52.037 0.214 0.000 0.636 318 A CB -0.927 18.128 19.000 0.091 0.000 0.815 318 A HN 0.745 nan 8.150 nan 0.000 0.449 319 K N 0.230 120.719 120.400 0.148 0.000 2.059 319 K HA -0.157 4.163 4.320 -0.000 0.000 0.212 319 K C 2.370 179.171 176.600 0.335 0.000 1.050 319 K CA 1.782 58.155 56.287 0.144 0.000 0.927 319 K CB -0.747 31.688 32.500 -0.109 0.000 0.714 319 K HN 0.540 nan 8.250 nan 0.000 0.447 320 S N 0.376 116.284 115.700 0.347 0.000 2.351 320 S HA -0.155 4.315 4.470 -0.000 0.000 0.220 320 S C 2.060 176.699 174.600 0.064 0.000 1.035 320 S CA 1.486 59.804 58.200 0.196 0.000 1.031 320 S CB -0.588 62.608 63.200 -0.006 0.000 0.928 320 S HN 0.279 nan 8.310 nan 0.000 0.433 321 Y N 2.501 122.863 120.300 0.104 0.000 2.114 321 Y HA -0.217 4.333 4.550 -0.000 0.000 0.282 321 Y C 3.143 179.093 175.900 0.083 0.000 1.165 321 Y CA 1.438 59.581 58.100 0.072 0.000 1.148 321 Y CB -0.822 37.670 38.460 0.053 0.000 0.972 321 Y HN 0.380 nan 8.280 nan 0.000 0.504 322 S N -0.583 115.274 115.700 0.261 0.000 2.406 322 S HA -0.060 4.410 4.470 -0.000 0.000 0.228 322 S C 2.160 176.867 174.600 0.178 0.000 1.020 322 S CA 0.528 58.839 58.200 0.185 0.000 0.965 322 S CB -0.702 62.589 63.200 0.151 0.000 0.798 322 S HN 0.370 nan 8.310 nan 0.000 0.488 323 A N 2.387 125.339 122.820 0.220 0.000 1.872 323 A HA 0.212 4.532 4.320 -0.000 0.000 0.214 323 A C 2.293 179.964 177.584 0.144 0.000 1.187 323 A CA 1.193 53.384 52.037 0.256 0.000 0.614 323 A CB -0.868 18.403 19.000 0.451 0.000 0.826 323 A HN 0.495 nan 8.150 nan 0.000 0.442 324 L N -0.543 120.715 121.223 0.058 0.000 2.017 324 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 324 L C 2.695 179.666 176.870 0.168 0.000 1.073 324 L CA 1.645 56.511 54.840 0.042 0.000 0.745 324 L CB -0.528 41.545 42.059 0.023 0.000 0.894 324 L HN 0.324 nan 8.230 nan 0.000 0.432 325 K N 0.735 121.228 120.400 0.156 0.000 2.063 325 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 325 K C 2.128 178.812 176.600 0.141 0.000 1.048 325 K CA 1.638 58.020 56.287 0.157 0.000 0.928 325 K CB -0.472 32.106 32.500 0.130 0.000 0.713 325 K HN 0.127 nan 8.250 nan 0.000 0.442 326 L N 1.865 123.159 121.223 0.118 0.000 2.093 326 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 326 L C 1.942 178.850 176.870 0.064 0.000 1.085 326 L CA 1.898 56.794 54.840 0.094 0.000 0.755 326 L CB -0.981 41.139 42.059 0.103 0.000 0.904 326 L HN 0.229 nan 8.230 nan 0.000 0.435 327 N N -1.300 117.418 118.700 0.030 0.000 2.188 327 N HA -0.227 4.513 4.740 -0.000 0.000 0.184 327 N C 1.112 176.505 175.510 -0.193 0.000 1.018 327 N CA 1.508 54.494 53.050 -0.106 0.000 0.858 327 N CB -0.218 38.124 38.487 -0.242 0.000 0.989 327 N HN 0.490 nan 8.380 nan 0.000 0.426 328 Y N 0.809 121.125 120.300 0.026 0.000 2.493 328 Y HA 0.330 4.880 4.550 -0.000 0.000 0.275 328 Y C 0.514 176.426 175.900 0.019 0.000 1.183 328 Y CA -0.412 57.697 58.100 0.015 0.000 1.258 328 Y CB -0.201 38.260 38.460 0.002 0.000 1.108 328 Y HN 0.044 nan 8.280 nan 0.000 0.521 329 E N 0.000 120.278 120.200 0.130 0.000 2.725 329 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 329 E CA 0.000 56.455 56.400 0.092 0.000 0.976 329 E CB 0.000 29.739 29.700 0.066 0.000 0.812 329 E HN 0.000 nan 8.360 nan 0.000 0.440