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 3btv_1_A DATA FIRST_RESID 16 DATA SEQUENCE APIRVGFVGL NAAKGWAIKT HYPAILQLSS QFQITALYSP KIETSIATIQ DATA SEQUENCE RLKLSNATAF PTLESFASSS TIDMIVIAIQ VASHYEVVMP LLEFSKNNPN DATA SEQUENCE LKYLFVEWAL ACSLDQAESI YKAAAERGVQ TIISLQGRKS PYILRAKELI DATA SEQUENCE SQGYIGDINS IEIAGNGGWY GYERPVKSPK YIYEIGNGVD LVTTTFGHTI DATA SEQUENCE DILQYMTSSY FSRINAMVFN NIPEQELIDE RGNRLGQRVP KTVPDHLLFQ DATA SEQUENCE GTLLNGNVPV SCSFKGGKPT XXXTKNLVID IHGTKRDLKL EGDXXXXXIS DATA SEQUENCE NLVLYYSGXX XXXXXXXXXX XXXXXXXXXX GKEIMEVYHL RNYNAIVGNI DATA SEQUENCE HRLYQSISDF HFNTKKIPEL PSQFVMQGFD FEGFPTLMDA LILHRLIESV DATA SEQUENCE YKSNMMGSTL NVSNISHYSL 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 16 A HA 0.000 nan 4.320 nan 0.000 0.244 16 A C 0.000 177.719 177.584 0.225 0.000 1.274 16 A CA 0.000 52.132 52.037 0.158 0.000 0.836 16 A CB 0.000 19.099 19.000 0.165 0.000 0.831 17 P HA 0.435 nan 4.420 nan 0.000 0.276 17 P C -0.005 177.381 177.300 0.143 0.000 1.235 17 P CA -0.095 63.091 63.100 0.143 0.000 0.772 17 P CB 0.468 32.227 31.700 0.098 0.000 0.871 18 I N 3.518 124.146 120.570 0.097 0.000 2.742 18 I HA -0.054 4.117 4.170 0.002 0.000 0.287 18 I C 1.136 177.361 176.117 0.180 0.000 1.186 18 I CA 0.436 61.778 61.300 0.069 0.000 1.417 18 I CB 0.077 38.018 38.000 -0.098 0.000 1.377 18 I HN 0.163 nan 8.210 nan 0.000 0.556 19 R N 5.541 126.137 120.500 0.160 0.000 2.234 19 R HA 0.467 4.808 4.340 0.002 0.000 0.324 19 R C -0.970 175.441 176.300 0.186 0.000 1.054 19 R CA -0.573 55.626 56.100 0.164 0.000 0.912 19 R CB 1.252 31.618 30.300 0.110 0.000 1.030 19 R HN 0.355 nan 8.270 nan 0.000 0.455 20 V N 2.662 122.715 119.914 0.232 0.000 2.357 20 V HA 0.386 4.507 4.120 0.002 0.000 0.284 20 V C 0.478 176.717 176.094 0.242 0.000 1.018 20 V CA -0.718 61.741 62.300 0.265 0.000 0.841 20 V CB 1.772 33.820 31.823 0.374 0.000 0.991 20 V HN 0.941 nan 8.190 nan 0.000 0.437 21 G N 3.728 112.627 108.800 0.165 0.000 2.322 21 G HA2 0.579 4.540 3.960 0.002 0.000 0.309 21 G HA3 0.579 4.540 3.960 0.002 0.000 0.309 21 G C -1.278 173.895 174.900 0.454 0.000 1.121 21 G CA -0.201 45.032 45.100 0.221 0.000 0.886 21 G HN 0.445 nan 8.290 nan 0.000 0.447 22 F N 2.835 123.025 119.950 0.399 0.000 2.467 22 F HA 0.499 5.026 4.527 0.001 0.000 0.336 22 F C -0.200 175.582 175.800 -0.031 0.000 1.123 22 F CA -0.652 57.434 58.000 0.144 0.000 0.964 22 F CB 2.424 41.450 39.000 0.044 0.000 1.136 22 F HN 0.272 nan 8.300 nan 0.000 0.447 23 V N 4.602 124.443 119.914 -0.121 0.000 2.334 23 V HA 0.620 4.741 4.120 0.002 0.000 0.281 23 V C 0.397 176.447 176.094 -0.072 0.000 1.016 23 V CA 0.049 62.262 62.300 -0.146 0.000 0.832 23 V CB 0.797 32.502 31.823 -0.196 0.000 0.999 23 V HN 1.019 nan 8.190 nan 0.000 0.439 24 G N 4.316 113.105 108.800 -0.019 0.000 2.159 24 G HA2 -0.154 3.807 3.960 0.002 0.000 0.170 24 G HA3 -0.154 3.807 3.960 0.002 0.000 0.170 24 G C -0.499 174.351 174.900 -0.082 0.000 1.007 24 G CA -0.111 44.942 45.100 -0.079 0.000 0.672 24 G HN 0.710 nan 8.290 nan 0.000 0.507 25 L N 1.564 122.786 121.223 -0.001 0.000 2.265 25 L HA 0.820 5.161 4.340 0.002 0.000 0.288 25 L C -0.470 176.270 176.870 -0.217 0.000 1.058 25 L CA -1.161 53.527 54.840 -0.254 0.000 0.809 25 L CB 1.254 42.979 42.059 -0.557 0.000 1.179 25 L HN 0.169 nan 8.230 nan 0.000 0.429 26 N N 3.579 122.146 118.700 -0.221 0.000 2.519 26 N HA 0.391 5.132 4.740 0.002 0.000 0.286 26 N C 0.355 175.758 175.510 -0.178 0.000 1.079 26 N CA 0.164 53.112 53.050 -0.170 0.000 0.878 26 N CB 2.014 40.432 38.487 -0.114 0.000 1.375 26 N HN 0.702 nan 8.380 nan 0.000 0.514 27 A N 2.834 125.536 122.820 -0.198 0.000 2.076 27 A HA 0.034 4.355 4.320 0.002 0.000 0.220 27 A C 1.592 179.100 177.584 -0.127 0.000 1.160 27 A CA 1.985 53.896 52.037 -0.210 0.000 0.653 27 A CB -0.206 18.664 19.000 -0.217 0.000 0.801 27 A HN 0.696 nan 8.150 nan 0.000 0.455 28 A N -2.038 120.728 122.820 -0.091 0.000 2.229 28 A HA 0.441 4.763 4.320 0.002 0.000 0.211 28 A C 0.827 178.395 177.584 -0.027 0.000 1.193 28 A CA 0.690 52.696 52.037 -0.052 0.000 0.879 28 A CB 0.213 19.186 19.000 -0.045 0.000 0.911 28 A HN 0.368 nan 8.150 nan 0.000 0.492 29 K N -1.833 118.551 120.400 -0.028 0.000 2.556 29 K HA 0.510 4.831 4.320 0.002 0.000 0.274 29 K C -0.215 176.402 176.600 0.029 0.000 0.966 29 K CA 0.045 56.340 56.287 0.014 0.000 0.865 29 K CB 1.700 34.211 32.500 0.018 0.000 1.444 29 K HN 1.026 nan 8.250 nan 0.000 0.433 30 G N 1.573 110.443 108.800 0.117 0.000 2.655 30 G HA2 -0.218 3.743 3.960 0.002 0.000 0.680 30 G HA3 -0.218 3.743 3.960 0.002 0.000 0.680 30 G C -0.474 174.590 174.900 0.273 0.000 1.302 30 G CA 0.117 45.348 45.100 0.219 0.000 0.872 30 G HN 0.963 nan 8.290 nan 0.000 0.540 31 W N -1.365 119.979 121.300 0.073 0.000 3.058 31 W HA 0.640 5.302 4.660 0.003 0.000 0.306 31 W C 1.907 178.508 176.519 0.137 0.000 1.188 31 W CA 1.145 58.548 57.345 0.097 0.000 1.651 31 W CB -0.110 29.418 29.460 0.113 0.000 1.051 31 W HN 1.098 nan 8.180 nan 0.000 0.592 32 A N 1.611 124.085 122.820 -0.577 0.000 1.933 32 A HA -0.174 4.148 4.320 0.002 0.000 0.218 32 A C 1.958 179.466 177.584 -0.126 0.000 1.175 32 A CA 1.846 53.672 52.037 -0.350 0.000 0.628 32 A CB -0.714 18.036 19.000 -0.417 0.000 0.814 32 A HN 0.398 nan 8.150 nan 0.000 0.444 33 I N -0.585 119.906 120.570 -0.132 0.000 2.493 33 I HA -0.134 4.037 4.170 0.002 0.000 0.254 33 I C 1.794 177.951 176.117 0.067 0.000 1.160 33 I CA 1.551 62.804 61.300 -0.078 0.000 1.445 33 I CB -0.137 37.787 38.000 -0.126 0.000 1.086 33 I HN 0.237 nan 8.210 nan 0.000 0.433 34 K N -0.977 119.479 120.400 0.093 0.000 2.379 34 K HA 0.097 4.418 4.320 0.002 0.000 0.194 34 K C 1.469 178.143 176.600 0.123 0.000 1.031 34 K CA 1.167 57.528 56.287 0.123 0.000 1.037 34 K CB 0.210 32.800 32.500 0.151 0.000 0.824 34 K HN 0.521 nan 8.250 nan 0.000 0.516 35 T N -2.992 111.646 114.554 0.140 0.000 3.321 35 T HA 0.068 4.419 4.350 0.002 0.000 0.251 35 T C 1.690 176.404 174.700 0.023 0.000 0.999 35 T CA -0.249 61.915 62.100 0.106 0.000 1.186 35 T CB -0.381 68.600 68.868 0.189 0.000 1.163 35 T HN 0.015 nan 8.240 nan 0.000 0.399 36 H N -0.098 118.993 119.070 0.036 0.000 2.319 36 H HA -0.038 4.519 4.556 0.002 0.000 0.299 36 H C 2.128 177.333 175.328 -0.205 0.000 1.092 36 H CA 2.154 58.180 56.048 -0.036 0.000 1.302 36 H CB -0.269 29.588 29.762 0.158 0.000 1.373 36 H HN 0.478 nan 8.280 nan 0.000 0.497 37 Y N 1.950 122.166 120.300 -0.139 0.000 2.114 37 Y HA -0.140 4.411 4.550 0.001 0.000 0.284 37 Y C -0.616 175.190 175.900 -0.155 0.000 1.143 37 Y CA 1.275 59.252 58.100 -0.206 0.000 1.135 37 Y CB -1.006 37.331 38.460 -0.205 0.000 0.980 37 Y HN 0.117 nan 8.280 nan 0.000 0.499 38 P HA -0.276 nan 4.420 nan 0.000 0.216 38 P C 1.376 178.520 177.300 -0.260 0.000 1.154 38 P CA 2.619 65.537 63.100 -0.303 0.000 0.865 38 P CB -0.357 31.282 31.700 -0.102 0.000 0.789 39 A N -0.492 122.195 122.820 -0.221 0.000 1.865 39 A HA -0.199 4.122 4.320 0.002 0.000 0.217 39 A C 2.222 179.599 177.584 -0.346 0.000 1.191 39 A CA 1.744 53.661 52.037 -0.199 0.000 0.623 39 A CB -1.667 17.107 19.000 -0.376 0.000 0.826 39 A HN 0.119 nan 8.150 nan 0.000 0.444 40 I N -0.730 119.519 120.570 -0.535 0.000 2.361 40 I HA -0.216 3.955 4.170 0.002 0.000 0.251 40 I C 2.381 178.372 176.117 -0.210 0.000 1.133 40 I CA 0.938 62.011 61.300 -0.379 0.000 1.413 40 I CB -0.315 37.497 38.000 -0.313 0.000 1.073 40 I HN 0.348 nan 8.210 nan 0.000 0.424 41 L N 0.663 121.665 121.223 -0.369 0.000 2.093 41 L HA -0.222 4.119 4.340 0.002 0.000 0.208 41 L C 2.449 179.237 176.870 -0.137 0.000 1.085 41 L CA 1.864 56.502 54.840 -0.335 0.000 0.755 41 L CB -0.680 41.011 42.059 -0.613 0.000 0.904 41 L HN 0.210 nan 8.230 nan 0.000 0.435 42 Q N -0.999 118.749 119.800 -0.086 0.000 2.187 42 Q HA -0.000 4.341 4.340 0.002 0.000 0.199 42 Q C 0.958 177.005 176.000 0.079 0.000 0.957 42 Q CA 0.791 56.608 55.803 0.023 0.000 0.857 42 Q CB 0.096 28.897 28.738 0.105 0.000 0.929 42 Q HN 0.517 nan 8.270 nan 0.000 0.453 43 L N 1.124 122.399 121.223 0.086 0.000 3.036 43 L HA 0.182 4.523 4.340 0.002 0.000 0.237 43 L C 1.371 178.336 176.870 0.159 0.000 1.319 43 L CA -0.234 54.696 54.840 0.149 0.000 1.112 43 L CB 0.232 42.442 42.059 0.252 0.000 1.480 43 L HN 0.162 nan 8.230 nan 0.000 0.506 44 S N -2.097 113.654 115.700 0.086 0.000 2.420 44 S HA -0.203 4.269 4.470 0.002 0.000 0.237 44 S C 1.957 176.604 174.600 0.077 0.000 1.023 44 S CA 1.564 59.811 58.200 0.079 0.000 0.991 44 S CB -0.193 63.032 63.200 0.042 0.000 0.792 44 S HN 0.520 nan 8.310 nan 0.000 0.488 45 S N 2.269 117.996 115.700 0.046 0.000 2.335 45 S HA -0.069 4.402 4.470 0.002 0.000 0.217 45 S C 2.045 176.627 174.600 -0.030 0.000 1.032 45 S CA 1.239 59.438 58.200 -0.001 0.000 0.985 45 S CB -0.477 62.699 63.200 -0.040 0.000 0.896 45 S HN 0.566 nan 8.310 nan 0.000 0.445 46 Q N -0.299 119.462 119.800 -0.065 0.000 2.297 46 Q HA 0.216 4.557 4.340 0.002 0.000 0.204 46 Q C -0.477 175.285 176.000 -0.396 0.000 0.962 46 Q CA 0.755 56.417 55.803 -0.235 0.000 0.879 46 Q CB 0.025 28.586 28.738 -0.294 0.000 0.947 46 Q HN 0.438 nan 8.270 nan 0.000 0.462 47 F N -0.141 119.890 119.950 0.134 0.000 2.578 47 F HA 0.490 5.018 4.527 0.002 0.000 0.311 47 F C -0.286 175.582 175.800 0.114 0.000 1.094 47 F CA -1.131 56.956 58.000 0.145 0.000 0.923 47 F CB 1.926 41.020 39.000 0.156 0.000 1.230 47 F HN -0.309 nan 8.300 nan 0.000 0.450 48 Q N 3.042 123.031 119.800 0.315 0.000 2.289 48 Q HA 0.459 4.800 4.340 0.002 0.000 0.270 48 Q C -0.849 175.288 176.000 0.229 0.000 1.038 48 Q CA -0.484 55.452 55.803 0.222 0.000 0.812 48 Q CB 3.254 32.087 28.738 0.159 0.000 1.300 48 Q HN 0.677 nan 8.270 nan 0.000 0.427 49 I N 2.626 123.318 120.570 0.204 0.000 2.329 49 I HA 0.035 4.206 4.170 0.002 0.000 0.295 49 I C 1.428 177.655 176.117 0.183 0.000 1.109 49 I CA 0.304 61.730 61.300 0.209 0.000 1.297 49 I CB 0.585 38.694 38.000 0.182 0.000 1.433 49 I HN 0.642 nan 8.210 nan 0.000 0.509 50 T N 1.808 116.473 114.554 0.185 0.000 3.022 50 T HA 0.452 4.804 4.350 0.002 0.000 0.250 50 T C 0.469 175.304 174.700 0.225 0.000 1.060 50 T CA -0.060 62.142 62.100 0.170 0.000 1.013 50 T CB 0.443 69.393 68.868 0.137 0.000 0.982 50 T HN 0.520 nan 8.240 nan 0.000 0.508 51 A N 0.347 123.317 122.820 0.250 0.000 2.587 51 A HA 0.835 5.156 4.320 0.002 0.000 0.293 51 A C -1.977 175.899 177.584 0.488 0.000 1.087 51 A CA -0.833 51.423 52.037 0.365 0.000 0.692 51 A CB 1.717 20.724 19.000 0.012 0.000 1.291 51 A HN 0.320 nan 8.150 nan 0.000 0.407 52 L N 0.553 122.154 121.223 0.629 0.000 2.549 52 L HA 0.681 5.022 4.340 0.002 0.000 0.259 52 L C -1.650 175.436 176.870 0.360 0.000 0.934 52 L CA -0.095 55.010 54.840 0.443 0.000 0.865 52 L CB 2.172 44.376 42.059 0.243 0.000 1.352 52 L HN 0.890 nan 8.230 nan 0.000 0.410 53 Y N 2.853 123.049 120.300 -0.174 0.000 2.513 53 Y HA 0.818 5.369 4.550 0.002 0.000 0.340 53 Y C -1.013 174.738 175.900 -0.248 0.000 1.055 53 Y CA -0.126 57.792 58.100 -0.302 0.000 1.020 53 Y CB 2.215 40.198 38.460 -0.794 0.000 1.301 53 Y HN 0.700 nan 8.280 nan 0.000 0.453 54 S N 4.059 119.011 115.700 -1.245 0.000 2.587 54 S HA 0.511 4.982 4.470 0.002 0.000 0.269 54 S C -2.898 171.067 174.600 -1.059 0.000 1.154 54 S CA -1.248 56.301 58.200 -1.085 0.000 0.824 54 S CB 1.971 64.900 63.200 -0.453 0.000 1.118 54 S HN 0.366 nan 8.310 nan 0.000 0.462 55 P HA -0.068 nan 4.420 nan 0.000 0.212 55 P C -0.164 177.017 177.300 -0.199 0.000 1.178 55 P CA 1.265 64.196 63.100 -0.282 0.000 0.915 55 P CB 0.016 31.630 31.700 -0.143 0.000 0.788 56 K N 0.736 121.033 120.400 -0.172 0.000 2.166 56 K HA 0.089 4.410 4.320 0.002 0.000 0.273 56 K C 1.296 177.820 176.600 -0.126 0.000 1.095 56 K CA 0.077 56.295 56.287 -0.115 0.000 0.985 56 K CB -0.798 31.648 32.500 -0.089 0.000 1.172 56 K HN 0.252 nan 8.250 nan 0.000 0.401 57 I N 1.436 121.947 120.570 -0.098 0.000 2.502 57 I HA -0.364 3.808 4.170 0.002 0.000 0.258 57 I C 1.388 177.472 176.117 -0.054 0.000 1.172 57 I CA 1.095 62.354 61.300 -0.068 0.000 1.430 57 I CB -0.136 37.855 38.000 -0.015 0.000 1.086 57 I HN 0.442 nan 8.210 nan 0.000 0.440 58 E N 1.023 121.191 120.200 -0.054 0.000 2.012 58 E HA -0.206 4.145 4.350 0.002 0.000 0.197 58 E C 2.273 178.840 176.600 -0.054 0.000 1.007 58 E CA 2.326 58.699 56.400 -0.045 0.000 0.816 58 E CB -0.777 28.899 29.700 -0.041 0.000 0.762 58 E HN 0.536 nan 8.360 nan 0.000 0.451 59 T N -0.535 113.978 114.554 -0.068 0.000 2.778 59 T HA -0.193 4.159 4.350 0.002 0.000 0.269 59 T C 2.038 176.690 174.700 -0.080 0.000 1.050 59 T CA 1.447 63.502 62.100 -0.075 0.000 1.137 59 T CB -0.504 68.313 68.868 -0.086 0.000 0.860 59 T HN -0.011 nan 8.240 nan 0.000 0.468 60 S N 1.944 117.595 115.700 -0.081 0.000 2.354 60 S HA -0.011 4.460 4.470 0.002 0.000 0.219 60 S C 2.024 176.606 174.600 -0.030 0.000 1.035 60 S CA 1.332 59.499 58.200 -0.054 0.000 1.037 60 S CB -0.586 62.594 63.200 -0.033 0.000 0.956 60 S HN 0.463 nan 8.310 nan 0.000 0.428 61 I N 1.998 122.554 120.570 -0.024 0.000 2.151 61 I HA -0.287 3.884 4.170 0.002 0.000 0.243 61 I C 2.739 178.838 176.117 -0.031 0.000 1.080 61 I CA 1.204 62.492 61.300 -0.019 0.000 1.339 61 I CB -0.570 37.418 38.000 -0.019 0.000 1.039 61 I HN 0.291 nan 8.210 nan 0.000 0.409 62 A N 0.130 122.925 122.820 -0.042 0.000 1.873 62 A HA -0.263 4.058 4.320 0.002 0.000 0.218 62 A C 2.393 179.940 177.584 -0.062 0.000 1.193 62 A CA 2.748 54.756 52.037 -0.048 0.000 0.629 62 A CB -1.240 17.729 19.000 -0.052 0.000 0.826 62 A HN 0.407 nan 8.150 nan 0.000 0.447 63 T N 0.292 114.799 114.554 -0.079 0.000 2.746 63 T HA -0.066 4.285 4.350 0.002 0.000 0.267 63 T C 1.752 176.391 174.700 -0.101 0.000 1.039 63 T CA 1.457 63.489 62.100 -0.115 0.000 1.142 63 T CB -0.435 68.348 68.868 -0.142 0.000 0.866 63 T HN 0.443 nan 8.240 nan 0.000 0.444 64 I N 0.792 121.327 120.570 -0.058 0.000 2.454 64 I HA -0.200 3.971 4.170 0.002 0.000 0.254 64 I C 2.684 178.785 176.117 -0.026 0.000 1.156 64 I CA 1.298 62.581 61.300 -0.027 0.000 1.433 64 I CB -0.340 37.665 38.000 0.007 0.000 1.082 64 I HN 0.315 nan 8.210 nan 0.000 0.432 65 Q N 1.034 120.815 119.800 -0.033 0.000 2.107 65 Q HA -0.136 4.205 4.340 0.002 0.000 0.195 65 Q C 2.387 178.366 176.000 -0.035 0.000 0.964 65 Q CA 0.742 56.530 55.803 -0.026 0.000 0.833 65 Q CB 0.045 28.768 28.738 -0.024 0.000 0.910 65 Q HN 0.253 nan 8.270 nan 0.000 0.465 66 R N -0.097 120.370 120.500 -0.054 0.000 2.249 66 R HA -0.079 4.262 4.340 0.002 0.000 0.230 66 R C 1.280 177.536 176.300 -0.073 0.000 1.121 66 R CA 0.946 57.009 56.100 -0.062 0.000 0.997 66 R CB 0.077 30.331 30.300 -0.078 0.000 0.867 66 R HN 0.316 nan 8.270 nan 0.000 0.465 67 L N -0.127 121.044 121.223 -0.087 0.000 2.731 67 L HA 0.181 4.522 4.340 0.002 0.000 0.240 67 L C -0.008 176.862 176.870 0.000 0.000 1.120 67 L CA -0.222 54.567 54.840 -0.085 0.000 0.913 67 L CB 0.521 42.442 42.059 -0.230 0.000 1.213 67 L HN 0.049 nan 8.230 nan 0.000 0.515 68 K N 1.274 121.673 120.400 -0.001 0.000 3.162 68 K HA -0.141 4.180 4.320 0.002 0.000 0.268 68 K C -0.314 176.309 176.600 0.039 0.000 1.062 68 K CA 0.586 56.886 56.287 0.021 0.000 0.769 68 K CB -2.149 30.370 32.500 0.031 0.000 1.274 68 K HN 0.328 nan 8.250 nan 0.000 0.478 69 L N 1.216 122.459 121.223 0.033 0.000 2.399 69 L HA 0.091 4.432 4.340 0.002 0.000 0.257 69 L C 1.641 178.543 176.870 0.054 0.000 1.236 69 L CA -0.061 54.812 54.840 0.055 0.000 1.144 69 L CB 0.241 42.331 42.059 0.052 0.000 1.379 69 L HN 0.204 nan 8.230 nan 0.000 0.414 70 S N -0.785 114.946 115.700 0.051 0.000 2.603 70 S HA -0.040 4.431 4.470 0.002 0.000 0.229 70 S C 1.030 175.662 174.600 0.052 0.000 0.972 70 S CA 0.333 58.559 58.200 0.044 0.000 0.935 70 S CB -0.252 62.970 63.200 0.037 0.000 0.769 70 S HN 0.701 nan 8.310 nan 0.000 0.536 71 N N 0.599 119.341 118.700 0.069 0.000 2.227 71 N HA 0.278 5.019 4.740 0.002 0.000 0.196 71 N C 0.057 175.627 175.510 0.101 0.000 1.142 71 N CA 0.195 53.293 53.050 0.080 0.000 0.887 71 N CB 0.657 39.198 38.487 0.090 0.000 1.022 71 N HN 0.434 nan 8.380 nan 0.000 0.500 72 A N 1.677 124.560 122.820 0.105 0.000 2.328 72 A HA 0.414 4.735 4.320 0.002 0.000 0.284 72 A C 0.347 178.005 177.584 0.123 0.000 1.160 72 A CA -0.188 51.933 52.037 0.140 0.000 0.818 72 A CB 0.265 19.346 19.000 0.134 0.000 1.087 72 A HN 0.132 nan 8.150 nan 0.000 0.504 73 T N -0.096 114.561 114.554 0.170 0.000 2.823 73 T HA 0.680 5.031 4.350 0.002 0.000 0.279 73 T C -0.123 174.679 174.700 0.169 0.000 0.998 73 T CA -0.094 62.051 62.100 0.076 0.000 0.994 73 T CB 1.642 70.463 68.868 -0.079 0.000 0.960 73 T HN 1.276 nan 8.240 nan 0.000 0.448 74 A N 3.465 126.333 122.820 0.080 0.000 2.343 74 A HA 0.596 4.917 4.320 0.002 0.000 0.305 74 A C -0.275 177.400 177.584 0.151 0.000 1.308 74 A CA -0.711 51.426 52.037 0.167 0.000 0.949 74 A CB -0.767 18.279 19.000 0.077 0.000 1.148 74 A HN 0.725 nan 8.150 nan 0.000 0.545 75 F N 3.543 123.622 119.950 0.214 0.000 2.429 75 F HA 0.327 4.855 4.527 0.001 0.000 0.348 75 F C -1.261 174.680 175.800 0.235 0.000 1.109 75 F CA -1.279 56.852 58.000 0.219 0.000 1.232 75 F CB 0.721 39.903 39.000 0.303 0.000 1.157 75 F HN 0.430 nan 8.300 nan 0.000 0.564 76 P HA 0.020 nan 4.420 nan 0.000 0.217 76 P C 0.015 177.482 177.300 0.277 0.000 1.154 76 P CA 0.921 64.144 63.100 0.204 0.000 0.841 76 P CB 0.125 31.882 31.700 0.094 0.000 0.790 77 T N -3.648 111.019 114.554 0.189 0.000 2.924 77 T HA 0.372 4.723 4.350 0.002 0.000 0.291 77 T C 0.693 175.178 174.700 -0.359 0.000 1.045 77 T CA -0.792 61.317 62.100 0.015 0.000 1.015 77 T CB 1.112 69.933 68.868 -0.079 0.000 1.103 77 T HN -0.201 nan 8.240 nan 0.000 0.496 78 L N 0.818 121.647 121.223 -0.656 0.000 2.083 78 L HA 0.065 4.406 4.340 0.002 0.000 0.209 78 L C 2.578 179.135 176.870 -0.521 0.000 1.083 78 L CA 2.099 56.440 54.840 -0.832 0.000 0.752 78 L CB -0.941 40.815 42.059 -0.506 0.000 0.899 78 L HN 0.996 nan 8.230 nan 0.000 0.433 79 E N -0.790 118.983 120.200 -0.711 0.000 2.031 79 E HA -0.245 4.106 4.350 0.002 0.000 0.193 79 E C 2.161 178.486 176.600 -0.458 0.000 0.994 79 E CA 1.756 57.494 56.400 -1.105 0.000 0.800 79 E CB -0.171 28.813 29.700 -1.192 0.000 0.752 79 E HN 0.697 nan 8.360 nan 0.000 0.447 80 S N 0.319 115.894 115.700 -0.207 0.000 2.353 80 S HA -0.234 4.237 4.470 0.002 0.000 0.222 80 S C 1.950 176.558 174.600 0.013 0.000 1.035 80 S CA 1.153 59.387 58.200 0.058 0.000 1.025 80 S CB -1.012 62.344 63.200 0.261 0.000 0.902 80 S HN 0.455 nan 8.310 nan 0.000 0.440 81 F N 3.324 123.093 119.950 -0.302 0.000 2.043 81 F HA -0.153 4.376 4.527 0.003 0.000 0.297 81 F C 2.626 178.090 175.800 -0.561 0.000 1.118 81 F CA 1.616 59.153 58.000 -0.772 0.000 1.202 81 F CB -1.003 37.667 39.000 -0.551 0.000 0.965 81 F HN 0.289 nan 8.300 nan 0.000 0.482 82 A N -1.108 121.576 122.820 -0.227 0.000 2.015 82 A HA -0.093 4.228 4.320 0.002 0.000 0.219 82 A C 2.252 179.735 177.584 -0.168 0.000 1.163 82 A CA 1.748 53.684 52.037 -0.169 0.000 0.646 82 A CB -0.982 18.067 19.000 0.081 0.000 0.806 82 A HN 0.459 nan 8.150 nan 0.000 0.448 83 S N -0.283 115.332 115.700 -0.141 0.000 2.414 83 S HA 0.026 4.497 4.470 0.002 0.000 0.227 83 S C 1.265 175.809 174.600 -0.095 0.000 1.022 83 S CA 0.533 58.694 58.200 -0.066 0.000 0.958 83 S CB -0.300 62.886 63.200 -0.022 0.000 0.797 83 S HN 0.597 nan 8.310 nan 0.000 0.493 84 S N 1.995 117.598 115.700 -0.162 0.000 2.553 84 S HA -0.027 4.444 4.470 0.002 0.000 0.293 84 S C 1.080 175.615 174.600 -0.109 0.000 1.296 84 S CA 0.306 58.447 58.200 -0.098 0.000 1.046 84 S CB 0.387 63.448 63.200 -0.233 0.000 0.810 84 S HN 0.475 nan 8.310 nan 0.000 0.505 85 S N 1.541 117.224 115.700 -0.030 0.000 2.539 85 S HA 0.071 4.542 4.470 0.002 0.000 0.221 85 S C 1.280 175.872 174.600 -0.014 0.000 0.987 85 S CA 0.270 58.451 58.200 -0.030 0.000 0.929 85 S CB -0.154 63.042 63.200 -0.007 0.000 0.832 85 S HN 0.898 nan 8.310 nan 0.000 0.492 86 T N 0.260 114.815 114.554 0.001 0.000 3.148 86 T HA 0.385 4.736 4.350 0.002 0.000 0.253 86 T C 0.365 175.063 174.700 -0.003 0.000 1.134 86 T CA -0.157 61.962 62.100 0.030 0.000 1.051 86 T CB -0.671 68.255 68.868 0.097 0.000 0.959 86 T HN 0.446 nan 8.240 nan 0.000 0.525 87 I N 1.522 122.049 120.570 -0.073 0.000 2.406 87 I HA 0.392 4.563 4.170 0.002 0.000 0.290 87 I C -0.008 176.081 176.117 -0.046 0.000 0.999 87 I CA -0.897 60.346 61.300 -0.096 0.000 1.124 87 I CB 2.042 39.878 38.000 -0.274 0.000 1.289 87 I HN -0.076 nan 8.210 nan 0.000 0.441 88 D N 4.578 124.991 120.400 0.020 0.000 2.463 88 D HA 0.148 4.789 4.640 0.002 0.000 0.237 88 D C 0.269 176.634 176.300 0.108 0.000 1.013 88 D CA 0.880 54.912 54.000 0.053 0.000 0.910 88 D CB 0.805 41.660 40.800 0.092 0.000 1.080 88 D HN 0.388 nan 8.370 nan 0.000 0.498 89 M N 1.363 121.049 119.600 0.144 0.000 2.197 89 M HA 0.384 4.865 4.480 0.002 0.000 0.301 89 M C -1.716 174.647 176.300 0.105 0.000 0.987 89 M CA -0.450 54.960 55.300 0.183 0.000 0.921 89 M CB 2.069 34.811 32.600 0.237 0.000 1.569 89 M HN -0.277 nan 8.290 nan 0.000 0.431 90 I N 5.113 125.721 120.570 0.063 0.000 2.353 90 I HA 0.400 4.571 4.170 0.002 0.000 0.293 90 I C -0.766 175.334 176.117 -0.027 0.000 0.992 90 I CA -0.822 60.495 61.300 0.028 0.000 1.268 90 I CB 1.696 39.712 38.000 0.026 0.000 1.387 90 I HN 0.409 nan 8.210 nan 0.000 0.478 91 V N 7.707 127.492 119.914 -0.215 0.000 2.448 91 V HA 0.386 4.507 4.120 0.002 0.000 0.295 91 V C -0.245 175.448 176.094 -0.669 0.000 1.025 91 V CA -0.546 61.428 62.300 -0.544 0.000 0.859 91 V CB 1.782 32.969 31.823 -1.059 0.000 0.988 91 V HN 0.403 nan 8.190 nan 0.000 0.431 92 I N 4.230 124.506 120.570 -0.491 0.000 2.328 92 I HA 0.610 4.782 4.170 0.002 0.000 0.287 92 I C 0.555 176.451 176.117 -0.370 0.000 1.012 92 I CA 0.184 61.257 61.300 -0.379 0.000 1.195 92 I CB 1.671 39.509 38.000 -0.270 0.000 1.350 92 I HN 0.706 nan 8.210 nan 0.000 0.464 93 A N 8.403 131.010 122.820 -0.356 0.000 3.214 93 A HA 0.652 4.974 4.320 0.002 0.000 0.304 93 A C -0.058 177.428 177.584 -0.163 0.000 0.969 93 A CA -0.361 51.508 52.037 -0.279 0.000 0.986 93 A CB -0.409 18.267 19.000 -0.540 0.000 1.073 93 A HN 0.630 nan 8.150 nan 0.000 0.487 94 I N -2.885 117.768 120.570 0.139 0.000 3.133 94 I HA 0.597 4.768 4.170 0.002 0.000 0.311 94 I C 0.200 176.557 176.117 0.401 0.000 1.072 94 I CA -1.425 60.012 61.300 0.227 0.000 1.015 94 I CB 1.318 39.397 38.000 0.132 0.000 1.233 94 I HN 0.459 nan 8.210 nan 0.000 0.473 95 Q N 1.226 121.183 119.800 0.262 0.000 2.349 95 Q HA 0.122 4.463 4.340 0.002 0.000 0.287 95 Q C 0.403 176.286 176.000 -0.195 0.000 1.044 95 Q CA -0.487 55.364 55.803 0.080 0.000 0.918 95 Q CB 1.178 29.848 28.738 -0.112 0.000 1.242 95 Q HN 0.560 nan 8.270 nan 0.000 0.405 96 V N 2.764 122.460 119.914 -0.364 0.000 2.380 96 V HA -0.350 3.771 4.120 0.002 0.000 0.251 96 V C 2.315 178.156 176.094 -0.422 0.000 1.063 96 V CA 2.384 64.226 62.300 -0.762 0.000 1.055 96 V CB -1.286 30.279 31.823 -0.429 0.000 0.657 96 V HN 0.992 nan 8.190 nan 0.000 0.455 97 A N -0.700 121.982 122.820 -0.231 0.000 2.131 97 A HA -0.172 4.149 4.320 0.002 0.000 0.220 97 A C 2.295 179.828 177.584 -0.084 0.000 1.158 97 A CA 2.063 54.012 52.037 -0.148 0.000 0.665 97 A CB -0.387 18.512 19.000 -0.168 0.000 0.795 97 A HN 0.539 nan 8.150 nan 0.000 0.460 98 S N -1.834 113.824 115.700 -0.070 0.000 2.524 98 S HA 0.099 4.570 4.470 0.002 0.000 0.215 98 S C 1.284 175.975 174.600 0.152 0.000 0.986 98 S CA -0.144 58.075 58.200 0.031 0.000 0.911 98 S CB -0.376 62.835 63.200 0.019 0.000 0.805 98 S HN 0.786 nan 8.310 nan 0.000 0.501 99 H N -0.234 118.862 119.070 0.043 0.000 2.290 99 H HA -0.185 4.372 4.556 0.002 0.000 0.298 99 H C 2.019 177.391 175.328 0.074 0.000 1.087 99 H CA 1.962 58.042 56.048 0.053 0.000 1.291 99 H CB -0.146 29.651 29.762 0.058 0.000 1.369 99 H HN 0.426 nan 8.280 nan 0.000 0.492 100 Y N 2.026 122.393 120.300 0.111 0.000 2.145 100 Y HA -0.241 4.310 4.550 0.003 0.000 0.286 100 Y C 2.712 178.627 175.900 0.026 0.000 1.145 100 Y CA 1.865 59.990 58.100 0.042 0.000 1.148 100 Y CB -0.148 38.317 38.460 0.008 0.000 0.981 100 Y HN 0.343 nan 8.280 nan 0.000 0.507 101 E N -1.104 119.167 120.200 0.119 0.000 2.204 101 E HA -0.145 4.206 4.350 0.002 0.000 0.195 101 E C 1.829 178.417 176.600 -0.019 0.000 0.990 101 E CA 1.766 58.182 56.400 0.027 0.000 0.821 101 E CB -0.566 29.182 29.700 0.081 0.000 0.750 101 E HN 0.380 nan 8.360 nan 0.000 0.477 102 V N 0.974 120.895 119.914 0.012 0.000 2.426 102 V HA -0.127 3.994 4.120 0.002 0.000 0.242 102 V C 2.414 178.490 176.094 -0.030 0.000 1.036 102 V CA 0.964 63.270 62.300 0.011 0.000 1.044 102 V CB 0.288 32.135 31.823 0.040 0.000 0.688 102 V HN 0.165 nan 8.190 nan 0.000 0.462 103 V N -0.168 119.714 119.914 -0.055 0.000 2.427 103 V HA -0.243 3.879 4.120 0.002 0.000 0.248 103 V C 2.564 178.580 176.094 -0.130 0.000 1.051 103 V CA 1.612 63.865 62.300 -0.079 0.000 1.048 103 V CB -0.590 31.188 31.823 -0.074 0.000 0.666 103 V HN 0.380 nan 8.190 nan 0.000 0.456 104 M N -0.298 119.163 119.600 -0.232 0.000 2.067 104 M HA -0.078 4.403 4.480 0.002 0.000 0.260 104 M C 0.223 176.384 176.300 -0.230 0.000 1.069 104 M CA 2.113 57.240 55.300 -0.289 0.000 1.117 104 M CB -2.693 29.605 32.600 -0.503 0.000 1.334 104 M HN 0.274 nan 8.290 nan 0.000 0.407 105 P HA -0.086 nan 4.420 nan 0.000 0.216 105 P C 2.048 179.273 177.300 -0.126 0.000 1.153 105 P CA 0.936 63.905 63.100 -0.219 0.000 0.848 105 P CB -0.189 31.511 31.700 -0.001 0.000 0.787 106 L N -0.939 120.307 121.223 0.039 0.000 2.012 106 L HA -0.189 4.152 4.340 0.002 0.000 0.210 106 L C 2.274 179.157 176.870 0.023 0.000 1.073 106 L CA 1.663 56.573 54.840 0.116 0.000 0.748 106 L CB -0.791 41.303 42.059 0.059 0.000 0.891 106 L HN -0.111 nan 8.230 nan 0.000 0.431 107 L N -0.430 120.754 121.223 -0.066 0.000 2.131 107 L HA -0.232 4.110 4.340 0.002 0.000 0.210 107 L C 2.531 179.327 176.870 -0.124 0.000 1.092 107 L CA 1.224 56.010 54.840 -0.090 0.000 0.759 107 L CB -0.349 41.644 42.059 -0.111 0.000 0.903 107 L HN 0.370 nan 8.230 nan 0.000 0.435 108 E N 0.270 120.341 120.200 -0.215 0.000 2.028 108 E HA -0.183 4.168 4.350 0.002 0.000 0.190 108 E C 1.963 178.405 176.600 -0.263 0.000 0.984 108 E CA 1.534 57.753 56.400 -0.301 0.000 0.800 108 E CB -0.283 29.133 29.700 -0.473 0.000 0.758 108 E HN 0.393 nan 8.360 nan 0.000 0.448 109 F N 0.314 120.222 119.950 -0.070 0.000 2.269 109 F HA -0.150 4.378 4.527 0.001 0.000 0.301 109 F C 2.664 178.417 175.800 -0.079 0.000 1.082 109 F CA 0.872 58.831 58.000 -0.068 0.000 1.360 109 F CB -0.502 38.456 39.000 -0.070 0.000 1.041 109 F HN 0.068 nan 8.300 nan 0.000 0.512 110 S N 0.714 116.455 115.700 0.068 0.000 2.440 110 S HA -0.239 4.233 4.470 0.002 0.000 0.240 110 S C 1.858 176.443 174.600 -0.026 0.000 1.014 110 S CA 1.350 59.545 58.200 -0.009 0.000 0.980 110 S CB -0.403 62.772 63.200 -0.041 0.000 0.775 110 S HN 0.424 nan 8.310 nan 0.000 0.499 111 K N 0.685 121.071 120.400 -0.024 0.000 2.362 111 K HA 0.006 4.327 4.320 0.002 0.000 0.200 111 K C 1.294 177.883 176.600 -0.018 0.000 1.046 111 K CA 1.304 57.571 56.287 -0.033 0.000 0.952 111 K CB -0.359 32.114 32.500 -0.044 0.000 0.753 111 K HN 0.623 nan 8.250 nan 0.000 0.466 112 N N 0.957 119.658 118.700 0.001 0.000 2.398 112 N HA -0.062 4.679 4.740 0.002 0.000 0.188 112 N C 0.006 175.505 175.510 -0.018 0.000 1.122 112 N CA -0.136 52.915 53.050 0.002 0.000 0.866 112 N CB 0.137 38.640 38.487 0.026 0.000 0.970 112 N HN 0.021 nan 8.380 nan 0.000 0.462 113 N N 1.077 119.755 118.700 -0.036 0.000 2.621 113 N HA 0.220 4.961 4.740 0.002 0.000 0.237 113 N C -2.201 173.280 175.510 -0.049 0.000 0.997 113 N CA -2.331 50.688 53.050 -0.052 0.000 0.918 113 N CB 1.355 39.789 38.487 -0.087 0.000 1.122 113 N HN -0.134 nan 8.380 nan 0.000 0.510 114 P HA 0.062 nan 4.420 nan 0.000 0.226 114 P C 0.009 177.285 177.300 -0.040 0.000 1.153 114 P CA 1.025 64.104 63.100 -0.035 0.000 0.777 114 P CB 0.324 32.010 31.700 -0.024 0.000 0.794 115 N N -1.223 117.453 118.700 -0.041 0.000 2.392 115 N HA 0.037 4.778 4.740 0.002 0.000 0.177 115 N C 0.216 175.692 175.510 -0.056 0.000 1.066 115 N CA -0.376 52.652 53.050 -0.037 0.000 0.895 115 N CB -0.187 38.289 38.487 -0.019 0.000 0.988 115 N HN 0.041 nan 8.380 nan 0.000 0.457 116 L N 1.748 122.927 121.223 -0.073 0.000 2.584 116 L HA -0.040 4.301 4.340 0.002 0.000 0.272 116 L C 0.741 177.528 176.870 -0.138 0.000 1.195 116 L CA 0.725 55.512 54.840 -0.089 0.000 0.920 116 L CB 0.546 42.551 42.059 -0.090 0.000 1.173 116 L HN -0.019 nan 8.230 nan 0.000 0.489 117 K N 4.379 124.657 120.400 -0.203 0.000 2.474 117 K HA 0.214 4.535 4.320 0.002 0.000 0.204 117 K C -0.791 175.403 176.600 -0.677 0.000 1.220 117 K CA 0.438 56.432 56.287 -0.488 0.000 0.966 117 K CB 0.590 32.679 32.500 -0.685 0.000 1.049 117 K HN 0.515 nan 8.250 nan 0.000 0.554 118 Y N 0.233 120.505 120.300 -0.046 0.000 2.457 118 Y HA 0.472 5.023 4.550 0.002 0.000 0.343 118 Y C -0.822 175.047 175.900 -0.052 0.000 0.994 118 Y CA -1.321 56.742 58.100 -0.062 0.000 1.031 118 Y CB 2.060 40.468 38.460 -0.086 0.000 1.246 118 Y HN -0.229 nan 8.280 nan 0.000 0.449 119 L N 4.585 125.870 121.223 0.103 0.000 2.376 119 L HA 0.543 4.885 4.340 0.002 0.000 0.275 119 L C -1.947 174.988 176.870 0.107 0.000 0.987 119 L CA -0.689 54.193 54.840 0.069 0.000 0.828 119 L CB 0.927 42.994 42.059 0.013 0.000 1.249 119 L HN 0.684 nan 8.230 nan 0.000 0.409 120 F N 6.351 126.246 119.950 -0.091 0.000 2.402 120 F HA 0.723 5.251 4.527 0.001 0.000 0.355 120 F C -1.068 174.664 175.800 -0.113 0.000 1.123 120 F CA -0.869 57.059 58.000 -0.119 0.000 1.021 120 F CB 1.354 40.241 39.000 -0.188 0.000 1.160 120 F HN 0.269 nan 8.300 nan 0.000 0.451 121 V N 5.299 125.439 119.914 0.376 0.000 2.680 121 V HA 0.278 4.399 4.120 0.002 0.000 0.309 121 V C -0.310 175.922 176.094 0.230 0.000 1.052 121 V CA -0.942 61.409 62.300 0.085 0.000 0.908 121 V CB 2.004 33.816 31.823 -0.018 0.000 1.001 121 V HN 0.694 nan 8.190 nan 0.000 0.431 122 E N 2.453 122.752 120.200 0.165 0.000 2.373 122 E HA 0.091 4.443 4.350 0.002 0.000 0.263 122 E C -0.757 176.123 176.600 0.466 0.000 1.073 122 E CA -0.372 56.256 56.400 0.381 0.000 0.894 122 E CB 1.333 31.301 29.700 0.448 0.000 1.008 122 E HN 0.703 nan 8.360 nan 0.000 0.420 123 W N 1.748 123.221 121.300 0.288 0.000 2.238 123 W HA 0.320 4.981 4.660 0.002 0.000 0.321 123 W C -0.605 176.030 176.519 0.193 0.000 1.293 123 W CA -0.530 56.921 57.345 0.176 0.000 1.204 123 W CB 0.679 30.123 29.460 -0.027 0.000 1.167 123 W HN 0.461 nan 8.180 nan 0.000 0.553 124 A N 5.449 127.903 122.820 -0.611 0.000 2.322 124 A HA 0.208 4.529 4.320 0.002 0.000 0.269 124 A C 0.507 177.922 177.584 -0.281 0.000 1.094 124 A CA -0.571 50.658 52.037 -1.348 0.000 0.807 124 A CB 1.211 19.386 19.000 -1.376 0.000 1.047 124 A HN 0.833 nan 8.150 nan 0.000 0.487 125 L N 1.413 122.594 121.223 -0.069 0.000 2.046 125 L HA 0.220 4.561 4.340 0.002 0.000 0.208 125 L C 0.965 178.015 176.870 0.300 0.000 1.077 125 L CA 2.713 57.727 54.840 0.290 0.000 0.747 125 L CB -0.625 41.651 42.059 0.362 0.000 0.896 125 L HN 0.996 nan 8.230 nan 0.000 0.432 126 A N -3.779 119.098 122.820 0.094 0.000 2.515 126 A HA 0.389 4.710 4.320 0.002 0.000 0.299 126 A C 0.595 178.109 177.584 -0.117 0.000 1.179 126 A CA 0.051 52.072 52.037 -0.027 0.000 0.656 126 A CB 0.011 18.965 19.000 -0.075 0.000 1.306 126 A HN 0.043 nan 8.150 nan 0.000 0.459 127 C N 1.093 120.312 119.300 -0.134 0.000 2.618 127 C HA 0.487 4.948 4.460 0.002 0.000 0.264 127 C C 1.170 176.073 174.990 -0.145 0.000 1.334 127 C CA 0.717 59.657 59.018 -0.131 0.000 1.731 127 C CB -1.746 25.918 27.740 -0.127 0.000 1.852 127 C HN 0.983 nan 8.230 nan 0.000 0.566 128 S N -1.259 114.320 115.700 -0.202 0.000 2.588 128 S HA 0.453 4.924 4.470 0.002 0.000 0.269 128 S C -0.081 174.356 174.600 -0.272 0.000 1.157 128 S CA -0.615 57.473 58.200 -0.188 0.000 0.824 128 S CB 0.883 63.977 63.200 -0.176 0.000 1.126 128 S HN -0.045 nan 8.310 nan 0.000 0.464 129 L N 1.381 122.506 121.223 -0.164 0.000 2.042 129 L HA -0.000 4.341 4.340 0.002 0.000 0.210 129 L C 1.792 178.584 176.870 -0.131 0.000 1.076 129 L CA 2.312 57.069 54.840 -0.139 0.000 0.749 129 L CB -1.235 40.817 42.059 -0.012 0.000 0.893 129 L HN 0.856 nan 8.230 nan 0.000 0.432 130 D N -0.597 119.734 120.400 -0.116 0.000 2.106 130 D HA -0.255 4.387 4.640 0.002 0.000 0.191 130 D C 2.186 178.412 176.300 -0.122 0.000 0.997 130 D CA 1.666 55.604 54.000 -0.103 0.000 0.834 130 D CB -0.197 40.533 40.800 -0.116 0.000 0.956 130 D HN 0.528 nan 8.370 nan 0.000 0.448 131 Q N -0.059 119.616 119.800 -0.209 0.000 2.096 131 Q HA -0.124 4.217 4.340 0.002 0.000 0.204 131 Q C 2.213 178.186 176.000 -0.044 0.000 0.982 131 Q CA 1.418 57.088 55.803 -0.222 0.000 0.850 131 Q CB -0.139 28.408 28.738 -0.319 0.000 0.901 131 Q HN 0.243 nan 8.270 nan 0.000 0.422 132 A N 1.163 123.888 122.820 -0.158 0.000 1.902 132 A HA -0.249 4.072 4.320 0.002 0.000 0.217 132 A C 1.810 179.419 177.584 0.042 0.000 1.181 132 A CA 1.656 53.622 52.037 -0.119 0.000 0.623 132 A CB -0.492 18.270 19.000 -0.397 0.000 0.818 132 A HN 0.358 nan 8.150 nan 0.000 0.443 133 E N -0.258 119.956 120.200 0.023 0.000 2.118 133 E HA -0.128 4.223 4.350 0.002 0.000 0.195 133 E C 2.331 179.011 176.600 0.133 0.000 0.992 133 E CA 1.333 57.786 56.400 0.087 0.000 0.804 133 E CB -0.124 29.602 29.700 0.043 0.000 0.741 133 E HN 0.589 nan 8.360 nan 0.000 0.458 134 S N 0.530 116.301 115.700 0.119 0.000 2.368 134 S HA -0.115 4.356 4.470 0.002 0.000 0.225 134 S C 1.997 176.677 174.600 0.133 0.000 1.030 134 S CA 0.784 59.075 58.200 0.151 0.000 0.999 134 S CB -0.122 63.244 63.200 0.277 0.000 0.844 134 S HN 0.204 nan 8.310 nan 0.000 0.459 135 I N 0.005 120.671 120.570 0.160 0.000 2.252 135 I HA -0.197 3.974 4.170 0.002 0.000 0.245 135 I C 2.247 178.414 176.117 0.082 0.000 1.102 135 I CA 1.367 62.727 61.300 0.100 0.000 1.385 135 I CB -0.398 37.678 38.000 0.127 0.000 1.064 135 I HN 0.278 nan 8.210 nan 0.000 0.414 136 Y N 1.958 122.281 120.300 0.038 0.000 2.097 136 Y HA -0.328 4.224 4.550 0.003 0.000 0.282 136 Y C 2.676 178.584 175.900 0.013 0.000 1.152 136 Y CA 1.913 60.031 58.100 0.030 0.000 1.136 136 Y CB -0.281 38.204 38.460 0.040 0.000 0.975 136 Y HN -0.048 nan 8.280 nan 0.000 0.498 137 K N -0.020 120.424 120.400 0.075 0.000 2.044 137 K HA -0.262 4.059 4.320 0.002 0.000 0.210 137 K C 2.221 178.757 176.600 -0.107 0.000 1.049 137 K CA 1.557 57.838 56.287 -0.011 0.000 0.927 137 K CB -0.514 32.023 32.500 0.062 0.000 0.713 137 K HN 0.437 nan 8.250 nan 0.000 0.443 138 A N 0.774 123.547 122.820 -0.079 0.000 1.933 138 A HA -0.098 4.223 4.320 0.002 0.000 0.218 138 A C 2.274 179.771 177.584 -0.145 0.000 1.175 138 A CA 1.880 53.855 52.037 -0.103 0.000 0.628 138 A CB -0.653 18.290 19.000 -0.095 0.000 0.814 138 A HN 0.499 nan 8.150 nan 0.000 0.444 139 A N -0.122 122.589 122.820 -0.181 0.000 1.873 139 A HA 0.197 4.518 4.320 0.002 0.000 0.215 139 A C 2.523 179.945 177.584 -0.269 0.000 1.186 139 A CA 2.027 53.940 52.037 -0.206 0.000 0.616 139 A CB -1.053 17.827 19.000 -0.200 0.000 0.823 139 A HN 1.013 nan 8.150 nan 0.000 0.442 140 A N 0.958 123.526 122.820 -0.421 0.000 1.877 140 A HA -0.185 4.136 4.320 0.002 0.000 0.216 140 A C 1.860 179.324 177.584 -0.200 0.000 1.186 140 A CA 1.656 53.464 52.037 -0.382 0.000 0.620 140 A CB -0.752 17.939 19.000 -0.515 0.000 0.822 140 A HN 0.766 nan 8.150 nan 0.000 0.443 141 E N -1.022 119.081 120.200 -0.161 0.000 2.526 141 E HA -0.107 4.244 4.350 0.002 0.000 0.198 141 E C 1.578 178.117 176.600 -0.102 0.000 1.091 141 E CA 0.797 57.134 56.400 -0.105 0.000 0.880 141 E CB -0.098 29.554 29.700 -0.081 0.000 0.873 141 E HN 0.421 nan 8.360 nan 0.000 0.527 142 R N 0.370 120.798 120.500 -0.122 0.000 2.254 142 R HA 0.146 4.487 4.340 0.002 0.000 0.193 142 R C 1.493 177.732 176.300 -0.102 0.000 0.929 142 R CA 1.213 57.249 56.100 -0.107 0.000 1.038 142 R CB 0.032 30.264 30.300 -0.113 0.000 1.009 142 R HN 0.280 nan 8.270 nan 0.000 0.512 143 G N 0.029 108.762 108.800 -0.112 0.000 2.225 143 G HA2 -0.285 3.676 3.960 0.002 0.000 0.254 143 G HA3 -0.285 3.676 3.960 0.002 0.000 0.254 143 G C 0.182 175.016 174.900 -0.110 0.000 0.988 143 G CA 0.362 45.403 45.100 -0.099 0.000 0.625 143 G HN 0.566 nan 8.290 nan 0.000 0.527 144 V N -0.783 119.056 119.914 -0.123 0.000 2.924 144 V HA 0.690 4.811 4.120 0.002 0.000 0.305 144 V C 0.609 176.624 176.094 -0.132 0.000 1.073 144 V CA -0.056 62.160 62.300 -0.140 0.000 1.098 144 V CB 1.510 33.260 31.823 -0.122 0.000 1.000 144 V HN 0.580 nan 8.190 nan 0.000 0.484 145 Q N 3.020 122.731 119.800 -0.149 0.000 2.314 145 Q HA 0.456 4.797 4.340 0.002 0.000 0.258 145 Q C 0.080 176.076 176.000 -0.007 0.000 0.954 145 Q CA 0.466 56.219 55.803 -0.084 0.000 0.890 145 Q CB 0.887 29.628 28.738 0.004 0.000 1.210 145 Q HN 1.212 nan 8.270 nan 0.000 0.410 146 T N 1.384 115.918 114.554 -0.032 0.000 2.918 146 T HA 0.771 5.122 4.350 0.002 0.000 0.286 146 T C -0.319 174.395 174.700 0.024 0.000 1.026 146 T CA -0.790 61.315 62.100 0.009 0.000 1.031 146 T CB 0.745 69.625 68.868 0.021 0.000 1.046 146 T HN 0.474 nan 8.240 nan 0.000 0.479 147 I N 2.086 122.633 120.570 -0.039 0.000 2.545 147 I HA 0.560 4.731 4.170 0.002 0.000 0.292 147 I C -0.862 175.273 176.117 0.030 0.000 1.040 147 I CA -1.002 60.202 61.300 -0.160 0.000 1.068 147 I CB 2.000 39.503 38.000 -0.828 0.000 1.251 147 I HN 0.661 nan 8.210 nan 0.000 0.424 148 I N 3.493 124.130 120.570 0.112 0.000 2.493 148 I HA 0.368 4.539 4.170 0.002 0.000 0.298 148 I C 0.485 176.791 176.117 0.316 0.000 0.998 148 I CA 0.171 61.635 61.300 0.274 0.000 1.137 148 I CB 2.061 40.227 38.000 0.275 0.000 1.310 148 I HN 0.537 nan 8.210 nan 0.000 0.445 149 S N 7.360 123.373 115.700 0.523 0.000 4.175 149 S HA 0.292 4.763 4.470 0.002 0.000 0.193 149 S C 0.125 174.962 174.600 0.394 0.000 1.373 149 S CA -0.333 58.182 58.200 0.524 0.000 0.908 149 S CB -1.045 62.499 63.200 0.574 0.000 1.547 149 S HN 0.499 nan 8.310 nan 0.000 0.440 150 L N 4.629 125.988 121.223 0.227 0.000 2.719 150 L HA 0.227 4.569 4.340 0.002 0.000 0.236 150 L C 2.010 178.955 176.870 0.124 0.000 1.285 150 L CA -0.428 54.487 54.840 0.125 0.000 1.222 150 L CB 0.313 42.323 42.059 -0.082 0.000 1.493 150 L HN 0.559 nan 8.230 nan 0.000 0.415 151 Q N -0.001 119.917 119.800 0.198 0.000 2.364 151 Q HA -0.104 4.237 4.340 0.002 0.000 0.207 151 Q C 1.585 177.657 176.000 0.121 0.000 0.970 151 Q CA 1.369 57.264 55.803 0.154 0.000 0.888 151 Q CB -0.248 28.598 28.738 0.180 0.000 0.951 151 Q HN 0.550 nan 8.270 nan 0.000 0.469 152 G N 1.688 110.553 108.800 0.109 0.000 2.485 152 G HA2 -0.274 3.687 3.960 0.002 0.000 0.221 152 G HA3 -0.274 3.687 3.960 0.002 0.000 0.221 152 G C 1.545 176.488 174.900 0.071 0.000 1.115 152 G CA 0.556 45.712 45.100 0.092 0.000 0.751 152 G HN 0.403 nan 8.290 nan 0.000 0.567 153 R N -0.295 120.193 120.500 -0.021 0.000 2.285 153 R HA 0.042 4.383 4.340 0.002 0.000 0.213 153 R C 1.478 177.799 176.300 0.035 0.000 1.068 153 R CA 0.654 56.660 56.100 -0.156 0.000 1.004 153 R CB 0.106 30.090 30.300 -0.527 0.000 0.873 153 R HN 0.104 nan 8.270 nan 0.000 0.467 154 K N -0.158 120.303 120.400 0.101 0.000 2.358 154 K HA 0.110 4.431 4.320 0.002 0.000 0.200 154 K C 0.313 177.019 176.600 0.177 0.000 1.030 154 K CA 0.036 56.417 56.287 0.157 0.000 1.097 154 K CB 0.956 33.554 32.500 0.164 0.000 0.862 154 K HN -0.076 nan 8.250 nan 0.000 0.534 155 S N 2.560 118.369 115.700 0.182 0.000 2.546 155 S HA 0.057 4.528 4.470 0.002 0.000 0.290 155 S C -1.684 172.970 174.600 0.090 0.000 1.290 155 S CA -1.006 57.305 58.200 0.185 0.000 1.069 155 S CB 0.835 64.180 63.200 0.242 0.000 0.846 155 S HN -0.084 nan 8.310 nan 0.000 0.495 156 P HA -0.099 nan 4.420 nan 0.000 0.216 156 P C 0.511 177.738 177.300 -0.121 0.000 1.150 156 P CA 1.491 64.458 63.100 -0.223 0.000 0.843 156 P CB -0.061 31.274 31.700 -0.608 0.000 0.787 157 Y N -1.202 119.142 120.300 0.074 0.000 2.200 157 Y HA -0.142 4.409 4.550 0.002 0.000 0.290 157 Y C 2.366 178.317 175.900 0.086 0.000 1.137 157 Y CA 0.573 58.749 58.100 0.128 0.000 1.163 157 Y CB -0.964 37.542 38.460 0.077 0.000 0.988 157 Y HN -0.129 nan 8.280 nan 0.000 0.518 158 I N 0.004 120.724 120.570 0.249 0.000 2.179 158 I HA -0.260 3.911 4.170 0.002 0.000 0.242 158 I C 2.214 178.435 176.117 0.175 0.000 1.088 158 I CA 1.525 62.943 61.300 0.196 0.000 1.357 158 I CB -1.353 36.775 38.000 0.213 0.000 1.051 158 I HN 0.304 nan 8.210 nan 0.000 0.409 159 L N -0.196 121.138 121.223 0.184 0.000 2.083 159 L HA -0.174 4.167 4.340 0.002 0.000 0.209 159 L C 2.830 179.781 176.870 0.135 0.000 1.083 159 L CA 1.105 56.074 54.840 0.216 0.000 0.752 159 L CB -0.571 41.608 42.059 0.199 0.000 0.899 159 L HN 0.185 nan 8.230 nan 0.000 0.433 160 R N -0.021 120.492 120.500 0.021 0.000 2.075 160 R HA -0.089 4.252 4.340 0.002 0.000 0.232 160 R C 2.339 178.610 176.300 -0.049 0.000 1.126 160 R CA 1.430 57.467 56.100 -0.106 0.000 0.963 160 R CB -0.459 29.637 30.300 -0.340 0.000 0.858 160 R HN 0.350 nan 8.270 nan 0.000 0.435 161 A N 1.320 124.147 122.820 0.012 0.000 1.933 161 A HA -0.195 4.126 4.320 0.002 0.000 0.218 161 A C 2.137 179.729 177.584 0.013 0.000 1.175 161 A CA 1.568 53.614 52.037 0.015 0.000 0.628 161 A CB -0.350 18.676 19.000 0.043 0.000 0.814 161 A HN 0.250 nan 8.150 nan 0.000 0.444 162 K N -0.029 120.388 120.400 0.029 0.000 2.057 162 K HA -0.199 4.122 4.320 0.002 0.000 0.207 162 K C 1.871 178.545 176.600 0.123 0.000 1.049 162 K CA 1.724 57.995 56.287 -0.026 0.000 0.931 162 K CB -0.196 32.208 32.500 -0.162 0.000 0.714 162 K HN 0.640 nan 8.250 nan 0.000 0.440 163 E N 0.651 120.991 120.200 0.234 0.000 2.051 163 E HA -0.201 4.150 4.350 0.002 0.000 0.192 163 E C 2.165 178.839 176.600 0.124 0.000 0.991 163 E CA 1.379 57.893 56.400 0.190 0.000 0.799 163 E CB -0.135 29.577 29.700 0.020 0.000 0.748 163 E HN 0.288 nan 8.360 nan 0.000 0.449 164 L N 0.777 122.052 121.223 0.085 0.000 2.017 164 L HA -0.215 4.126 4.340 0.002 0.000 0.208 164 L C 2.540 179.496 176.870 0.144 0.000 1.073 164 L CA 1.059 55.993 54.840 0.156 0.000 0.745 164 L CB -0.390 41.680 42.059 0.019 0.000 0.894 164 L HN 0.170 nan 8.230 nan 0.000 0.432 165 I N -0.288 120.312 120.570 0.049 0.000 2.142 165 I HA -0.308 3.864 4.170 0.002 0.000 0.240 165 I C 2.736 178.837 176.117 -0.026 0.000 1.078 165 I CA 1.828 63.126 61.300 -0.004 0.000 1.343 165 I CB -0.320 37.646 38.000 -0.057 0.000 1.046 165 I HN 0.365 nan 8.210 nan 0.000 0.405 166 S N -0.087 115.605 115.700 -0.014 0.000 2.453 166 S HA -0.162 4.309 4.470 0.002 0.000 0.231 166 S C 1.697 176.279 174.600 -0.030 0.000 1.005 166 S CA 0.598 58.780 58.200 -0.030 0.000 0.949 166 S CB -0.349 62.858 63.200 0.012 0.000 0.774 166 S HN 0.512 nan 8.310 nan 0.000 0.510 167 Q N 0.621 120.408 119.800 -0.021 0.000 2.403 167 Q HA 0.322 4.663 4.340 0.002 0.000 0.203 167 Q C 1.247 177.089 176.000 -0.263 0.000 0.932 167 Q CA 0.259 55.992 55.803 -0.117 0.000 0.945 167 Q CB 0.086 28.777 28.738 -0.078 0.000 1.045 167 Q HN 0.785 nan 8.270 nan 0.000 0.511 168 G N -0.055 108.642 108.800 -0.172 0.000 2.176 168 G HA2 -0.324 3.637 3.960 0.002 0.000 0.253 168 G HA3 -0.324 3.637 3.960 0.002 0.000 0.253 168 G C 0.340 175.125 174.900 -0.191 0.000 0.979 168 G CA 0.161 45.149 45.100 -0.186 0.000 0.641 168 G HN 0.397 nan 8.290 nan 0.000 0.530 169 Y N 0.125 120.380 120.300 -0.075 0.000 2.403 169 Y HA 0.086 4.637 4.550 0.002 0.000 0.291 169 Y C 2.637 178.484 175.900 -0.089 0.000 1.143 169 Y CA 1.317 59.357 58.100 -0.100 0.000 1.257 169 Y CB -0.021 38.365 38.460 -0.124 0.000 0.984 169 Y HN 0.388 nan 8.280 nan 0.000 0.550 170 I N -1.503 119.111 120.570 0.074 0.000 3.427 170 I HA 0.169 4.341 4.170 0.002 0.000 0.288 170 I C 1.584 177.715 176.117 0.024 0.000 1.249 170 I CA 0.970 62.298 61.300 0.047 0.000 1.421 170 I CB -1.227 36.792 38.000 0.031 0.000 1.086 170 I HN 0.212 nan 8.210 nan 0.000 0.448 171 G N 1.137 109.933 108.800 -0.007 0.000 2.584 171 G HA2 -0.194 3.767 3.960 0.002 0.000 0.229 171 G HA3 -0.194 3.767 3.960 0.002 0.000 0.229 171 G C -0.429 174.457 174.900 -0.023 0.000 1.320 171 G CA -0.466 44.623 45.100 -0.018 0.000 0.891 171 G HN 0.198 nan 8.290 nan 0.000 0.573 172 D N 0.263 120.651 120.400 -0.020 0.000 2.362 172 D HA 0.405 5.046 4.640 0.002 0.000 0.242 172 D C 0.860 177.155 176.300 -0.009 0.000 1.132 172 D CA 0.210 54.196 54.000 -0.023 0.000 0.907 172 D CB 0.778 41.567 40.800 -0.019 0.000 1.195 172 D HN 0.486 nan 8.370 nan 0.000 0.429 173 I N 2.177 122.736 120.570 -0.018 0.000 2.337 173 I HA 0.009 4.180 4.170 0.002 0.000 0.291 173 I C 1.532 177.659 176.117 0.017 0.000 1.046 173 I CA -0.223 61.076 61.300 -0.002 0.000 1.324 173 I CB 0.639 38.622 38.000 -0.029 0.000 1.409 173 I HN 0.279 nan 8.210 nan 0.000 0.494 174 N N 3.952 122.682 118.700 0.049 0.000 2.207 174 N HA -0.071 4.670 4.740 0.002 0.000 0.182 174 N C 0.030 175.581 175.510 0.067 0.000 1.020 174 N CA 0.887 53.968 53.050 0.051 0.000 0.858 174 N CB 0.452 38.973 38.487 0.056 0.000 0.991 174 N HN 0.779 nan 8.380 nan 0.000 0.427 175 S N -1.581 114.190 115.700 0.119 0.000 2.611 175 S HA 0.482 4.953 4.470 0.002 0.000 0.270 175 S C -1.327 173.399 174.600 0.209 0.000 1.131 175 S CA -1.075 57.212 58.200 0.146 0.000 0.826 175 S CB 0.967 64.243 63.200 0.128 0.000 1.095 175 S HN 0.037 nan 8.310 nan 0.000 0.461 176 I N 0.786 121.464 120.570 0.180 0.000 2.656 176 I HA 0.548 4.719 4.170 0.002 0.000 0.292 176 I C -1.301 174.912 176.117 0.160 0.000 1.144 176 I CA -0.536 60.842 61.300 0.130 0.000 1.038 176 I CB 2.418 40.474 38.000 0.094 0.000 1.244 176 I HN 0.685 nan 8.210 nan 0.000 0.420 177 E N 5.939 126.214 120.200 0.125 0.000 2.266 177 E HA 0.716 5.067 4.350 0.002 0.000 0.268 177 E C -1.231 175.417 176.600 0.081 0.000 0.879 177 E CA -0.454 56.022 56.400 0.127 0.000 0.762 177 E CB 3.023 32.807 29.700 0.140 0.000 1.199 177 E HN 0.370 nan 8.360 nan 0.000 0.422 178 I N 1.467 122.089 120.570 0.087 0.000 2.569 178 I HA 0.734 4.905 4.170 0.002 0.000 0.290 178 I C -1.040 175.024 176.117 -0.090 0.000 1.088 178 I CA -1.062 60.254 61.300 0.027 0.000 1.047 178 I CB 2.048 40.119 38.000 0.118 0.000 1.237 178 I HN 0.536 nan 8.210 nan 0.000 0.421 179 A N 4.087 126.785 122.820 -0.204 0.000 2.381 179 A HA 0.923 5.244 4.320 0.002 0.000 0.299 179 A C -0.479 176.809 177.584 -0.494 0.000 1.049 179 A CA -0.425 51.420 52.037 -0.321 0.000 0.715 179 A CB 1.694 20.603 19.000 -0.153 0.000 1.222 179 A HN 0.874 nan 8.150 nan 0.000 0.428 180 G N 0.694 108.966 108.800 -0.879 0.000 2.798 180 G HA2 0.622 4.583 3.960 0.002 0.000 0.286 180 G HA3 0.622 4.583 3.960 0.002 0.000 0.286 180 G C -1.516 173.208 174.900 -0.292 0.000 1.389 180 G CA -0.606 44.065 45.100 -0.715 0.000 0.894 180 G HN 0.738 nan 8.290 nan 0.000 0.488 181 N N -0.732 117.967 118.700 -0.002 0.000 2.336 181 N HA 0.327 5.068 4.740 0.002 0.000 0.290 181 N C 0.609 176.200 175.510 0.135 0.000 1.058 181 N CA -0.064 53.021 53.050 0.059 0.000 0.865 181 N CB 2.095 40.566 38.487 -0.028 0.000 1.581 181 N HN 0.626 nan 8.380 nan 0.000 0.480 182 G N 0.817 109.712 108.800 0.158 0.000 3.088 182 G HA2 0.316 4.278 3.960 0.002 0.000 0.212 182 G HA3 0.316 4.278 3.960 0.002 0.000 0.212 182 G C 1.012 175.905 174.900 -0.011 0.000 1.173 182 G CA 0.626 45.831 45.100 0.174 0.000 0.779 182 G HN 1.019 nan 8.290 nan 0.000 0.540 183 G N 0.032 108.729 108.800 -0.173 0.000 5.452 183 G HA2 -0.354 3.607 3.960 0.002 0.000 0.310 183 G HA3 -0.354 3.607 3.960 0.002 0.000 0.310 183 G C 0.826 175.321 174.900 -0.675 0.000 1.392 183 G CA 0.525 45.310 45.100 -0.526 0.000 0.942 183 G HN 0.515 nan 8.290 nan 0.000 0.776 184 W N 0.830 121.986 121.300 -0.240 0.000 2.926 184 W HA 0.677 5.338 4.660 0.002 0.000 0.419 184 W C 0.575 176.993 176.519 -0.168 0.000 0.993 184 W CA -0.693 56.521 57.345 -0.217 0.000 2.025 184 W CB 0.296 29.644 29.460 -0.186 0.000 1.152 184 W HN 0.354 nan 8.180 nan 0.000 0.659 185 Y N -0.138 120.320 120.300 0.263 0.000 2.720 185 Y HA 0.382 4.933 4.550 0.002 0.000 0.277 185 Y C 1.452 177.403 175.900 0.086 0.000 1.144 185 Y CA -0.700 57.524 58.100 0.208 0.000 1.221 185 Y CB 0.047 38.593 38.460 0.143 0.000 1.163 185 Y HN -0.065 nan 8.280 nan 0.000 0.537 186 G N -0.842 108.060 108.800 0.171 0.000 2.882 186 G HA2 0.021 3.983 3.960 0.002 0.000 0.164 186 G HA3 0.021 3.983 3.960 0.002 0.000 0.164 186 G C 0.063 174.934 174.900 -0.048 0.000 1.429 186 G CA -0.291 44.804 45.100 -0.007 0.000 1.059 186 G HN 0.257 nan 8.290 nan 0.000 0.581 187 Y N 0.448 120.824 120.300 0.127 0.000 2.516 187 Y HA 0.181 4.733 4.550 0.002 0.000 0.291 187 Y C 1.205 177.159 175.900 0.089 0.000 1.131 187 Y CA 0.677 58.834 58.100 0.095 0.000 1.281 187 Y CB 0.279 38.781 38.460 0.069 0.000 1.013 187 Y HN 0.226 nan 8.280 nan 0.000 0.554 188 E N 0.358 120.708 120.200 0.249 0.000 2.256 188 E HA 0.457 4.808 4.350 0.002 0.000 0.267 188 E C -0.767 175.919 176.600 0.143 0.000 0.892 188 E CA -1.077 55.434 56.400 0.186 0.000 0.775 188 E CB 2.399 32.233 29.700 0.224 0.000 1.207 188 E HN -0.044 nan 8.360 nan 0.000 0.420 189 R N 2.807 123.280 120.500 -0.044 0.000 2.502 189 R HA 0.352 4.693 4.340 0.002 0.000 0.300 189 R C -2.794 173.308 176.300 -0.330 0.000 0.984 189 R CA -2.158 53.803 56.100 -0.232 0.000 0.882 189 R CB 1.396 31.448 30.300 -0.413 0.000 1.180 189 R HN 0.230 nan 8.270 nan 0.000 0.444 190 P HA -0.088 nan 4.420 nan 0.000 0.264 190 P C 0.694 177.811 177.300 -0.306 0.000 1.193 190 P CA -0.039 62.768 63.100 -0.489 0.000 0.763 190 P CB 1.005 32.267 31.700 -0.731 0.000 0.810 191 V N 4.282 124.072 119.914 -0.207 0.000 2.594 191 V HA -0.215 3.907 4.120 0.002 0.000 0.253 191 V C 1.796 177.816 176.094 -0.123 0.000 1.069 191 V CA 1.769 63.982 62.300 -0.144 0.000 1.082 191 V CB -0.786 30.977 31.823 -0.100 0.000 0.680 191 V HN 0.538 nan 8.190 nan 0.000 0.469 192 K N 0.073 120.389 120.400 -0.139 0.000 2.525 192 K HA 0.042 4.363 4.320 0.002 0.000 0.192 192 K C 0.814 177.356 176.600 -0.097 0.000 1.029 192 K CA 0.274 56.500 56.287 -0.102 0.000 1.029 192 K CB -0.037 32.404 32.500 -0.099 0.000 0.814 192 K HN 0.481 nan 8.250 nan 0.000 0.503 193 S N 1.912 117.538 115.700 -0.124 0.000 2.475 193 S HA 0.315 4.786 4.470 0.002 0.000 0.281 193 S C -2.560 172.048 174.600 0.013 0.000 1.198 193 S CA -1.756 56.403 58.200 -0.068 0.000 1.063 193 S CB 0.987 64.150 63.200 -0.062 0.000 0.972 193 S HN 0.014 nan 8.310 nan 0.000 0.486 194 P HA 0.173 nan 4.420 nan 0.000 0.267 194 P C 0.337 177.659 177.300 0.037 0.000 1.209 194 P CA -0.167 62.931 63.100 -0.003 0.000 0.763 194 P CB 0.414 32.062 31.700 -0.087 0.000 0.816 195 K N 2.564 123.033 120.400 0.114 0.000 2.059 195 K HA -0.264 4.058 4.320 0.002 0.000 0.212 195 K C 1.945 178.655 176.600 0.183 0.000 1.050 195 K CA 2.175 58.568 56.287 0.177 0.000 0.927 195 K CB -0.779 31.798 32.500 0.128 0.000 0.714 195 K HN 0.622 nan 8.250 nan 0.000 0.447 196 Y N 1.089 121.455 120.300 0.109 0.000 2.241 196 Y HA -0.192 4.360 4.550 0.002 0.000 0.286 196 Y C 1.784 177.692 175.900 0.013 0.000 1.166 196 Y CA 1.249 59.380 58.100 0.052 0.000 1.203 196 Y CB -0.881 37.589 38.460 0.017 0.000 0.977 196 Y HN 0.180 nan 8.280 nan 0.000 0.529 197 I N -2.307 117.891 120.570 -0.620 0.000 3.444 197 I HA -0.031 4.140 4.170 0.002 0.000 0.287 197 I C 0.504 176.370 176.117 -0.417 0.000 1.302 197 I CA 0.794 61.761 61.300 -0.555 0.000 1.368 197 I CB -0.561 36.966 38.000 -0.788 0.000 1.048 197 I HN 0.139 nan 8.210 nan 0.000 0.487 198 Y N 0.934 121.256 120.300 0.037 0.000 2.507 198 Y HA 0.419 4.970 4.550 0.002 0.000 0.254 198 Y C 0.297 176.231 175.900 0.055 0.000 1.171 198 Y CA -0.503 57.664 58.100 0.110 0.000 1.238 198 Y CB 0.297 38.816 38.460 0.098 0.000 1.148 198 Y HN 0.198 nan 8.280 nan 0.000 0.525 199 E N 1.138 121.416 120.200 0.130 0.000 2.166 199 E HA 0.268 4.619 4.350 0.002 0.000 0.275 199 E C -0.464 176.154 176.600 0.030 0.000 0.941 199 E CA -0.550 55.902 56.400 0.086 0.000 0.784 199 E CB 1.483 31.238 29.700 0.092 0.000 1.115 199 E HN 0.132 nan 8.360 nan 0.000 0.399 200 I N 2.372 122.943 120.570 0.001 0.000 2.813 200 I HA 0.083 4.254 4.170 0.002 0.000 0.287 200 I C 1.048 177.130 176.117 -0.059 0.000 1.196 200 I CA 1.441 62.711 61.300 -0.049 0.000 1.421 200 I CB 0.315 38.276 38.000 -0.064 0.000 1.365 200 I HN 0.850 nan 8.210 nan 0.000 0.591 201 G N 4.916 113.657 108.800 -0.098 0.000 2.157 201 G HA2 -0.325 3.636 3.960 0.002 0.000 0.248 201 G HA3 -0.325 3.636 3.960 0.002 0.000 0.248 201 G C 0.448 175.307 174.900 -0.069 0.000 0.979 201 G CA 0.547 45.587 45.100 -0.100 0.000 0.650 201 G HN 0.805 nan 8.290 nan 0.000 0.529 202 N N 0.369 119.049 118.700 -0.034 0.000 2.268 202 N HA 0.403 5.144 4.740 0.002 0.000 0.204 202 N C 1.655 177.148 175.510 -0.028 0.000 1.124 202 N CA 0.500 53.550 53.050 -0.000 0.000 0.838 202 N CB 0.191 38.749 38.487 0.118 0.000 0.994 202 N HN 1.156 nan 8.380 nan 0.000 0.489 203 G N 0.461 109.219 108.800 -0.070 0.000 2.148 203 G HA2 -0.254 3.707 3.960 0.002 0.000 0.254 203 G HA3 -0.254 3.707 3.960 0.002 0.000 0.254 203 G C -0.191 174.646 174.900 -0.105 0.000 0.981 203 G CA 0.210 45.246 45.100 -0.107 0.000 0.670 203 G HN 0.188 nan 8.290 nan 0.000 0.528 204 V N 0.923 120.806 119.914 -0.052 0.000 2.569 204 V HA 0.716 4.837 4.120 0.002 0.000 0.301 204 V C -0.314 175.761 176.094 -0.031 0.000 1.044 204 V CA 0.041 62.325 62.300 -0.027 0.000 0.874 204 V CB 1.880 33.696 31.823 -0.013 0.000 1.002 204 V HN 0.819 nan 8.190 nan 0.000 0.424 205 D N 2.928 123.316 120.400 -0.020 0.000 2.808 205 D HA 0.218 4.860 4.640 0.002 0.000 0.294 205 D C 0.352 176.585 176.300 -0.111 0.000 1.278 205 D CA -0.863 53.002 54.000 -0.226 0.000 0.756 205 D CB 1.192 41.870 40.800 -0.203 0.000 1.271 205 D HN 0.251 nan 8.370 nan 0.000 0.425 206 L N 0.571 121.616 121.223 -0.296 0.000 2.079 206 L HA -0.011 4.330 4.340 0.002 0.000 0.210 206 L C 1.431 178.264 176.870 -0.062 0.000 1.081 206 L CA 1.799 56.595 54.840 -0.073 0.000 0.752 206 L CB -0.390 41.608 42.059 -0.102 0.000 0.896 206 L HN 0.583 nan 8.230 nan 0.000 0.433 207 V N -1.553 118.326 119.914 -0.059 0.000 2.300 207 V HA -0.171 3.950 4.120 0.002 0.000 0.241 207 V C 2.374 178.552 176.094 0.140 0.000 1.034 207 V CA 1.865 64.130 62.300 -0.059 0.000 1.021 207 V CB -0.853 30.841 31.823 -0.215 0.000 0.662 207 V HN 0.447 nan 8.190 nan 0.000 0.458 208 T N 0.119 114.782 114.554 0.181 0.000 2.720 208 T HA -0.182 4.169 4.350 0.002 0.000 0.268 208 T C 1.828 176.709 174.700 0.303 0.000 1.037 208 T CA 2.300 64.530 62.100 0.217 0.000 1.144 208 T CB -0.252 68.669 68.868 0.088 0.000 0.864 208 T HN 0.576 nan 8.240 nan 0.000 0.444 209 T N 1.133 115.821 114.554 0.223 0.000 3.031 209 T HA 0.016 4.367 4.350 0.002 0.000 0.236 209 T C 2.399 177.280 174.700 0.301 0.000 1.005 209 T CA 1.047 63.340 62.100 0.321 0.000 1.230 209 T CB -0.676 68.329 68.868 0.230 0.000 0.913 209 T HN 0.288 nan 8.240 nan 0.000 0.419 210 T N 2.254 116.912 114.554 0.172 0.000 2.732 210 T HA 0.022 4.373 4.350 0.002 0.000 0.261 210 T C 1.645 176.269 174.700 -0.127 0.000 1.040 210 T CA 0.955 63.112 62.100 0.094 0.000 1.145 210 T CB -0.536 68.388 68.868 0.092 0.000 0.866 210 T HN 0.267 nan 8.240 nan 0.000 0.427 211 F N 2.246 121.877 119.950 -0.532 0.000 2.134 211 F HA 0.075 4.603 4.527 0.002 0.000 0.299 211 F C 2.325 177.912 175.800 -0.354 0.000 1.097 211 F CA 1.124 58.662 58.000 -0.770 0.000 1.264 211 F CB -0.888 37.626 39.000 -0.811 0.000 1.001 211 F HN 0.157 nan 8.300 nan 0.000 0.479 212 G N -0.116 108.567 108.800 -0.196 0.000 2.514 212 G HA2 -0.307 3.654 3.960 0.002 0.000 0.217 212 G HA3 -0.307 3.654 3.960 0.002 0.000 0.217 212 G C 1.661 176.262 174.900 -0.499 0.000 1.198 212 G CA 1.209 46.127 45.100 -0.304 0.000 0.780 212 G HN 0.468 nan 8.290 nan 0.000 0.565 213 H N 0.326 119.219 119.070 -0.296 0.000 2.353 213 H HA -0.082 4.475 4.556 0.002 0.000 0.298 213 H C 2.927 178.118 175.328 -0.229 0.000 1.103 213 H CA 1.874 57.762 56.048 -0.266 0.000 1.293 213 H CB -0.492 29.218 29.762 -0.086 0.000 1.372 213 H HN 0.298 nan 8.280 nan 0.000 0.501 214 T N 0.891 115.387 114.554 -0.097 0.000 2.770 214 T HA -0.086 4.266 4.350 0.002 0.000 0.263 214 T C 2.166 176.753 174.700 -0.189 0.000 1.039 214 T CA 0.864 62.925 62.100 -0.065 0.000 1.142 214 T CB -0.282 68.653 68.868 0.112 0.000 0.868 214 T HN 0.093 nan 8.240 nan 0.000 0.435 215 I N 1.512 121.778 120.570 -0.507 0.000 2.546 215 I HA -0.063 4.108 4.170 0.002 0.000 0.255 215 I C 1.944 177.931 176.117 -0.217 0.000 1.163 215 I CA 0.966 61.973 61.300 -0.489 0.000 1.457 215 I CB -0.228 37.082 38.000 -1.150 0.000 1.092 215 I HN 0.140 nan 8.210 nan 0.000 0.434 216 D N 0.410 120.652 120.400 -0.263 0.000 2.097 216 D HA -0.199 4.442 4.640 0.002 0.000 0.197 216 D C 2.227 178.509 176.300 -0.030 0.000 0.984 216 D CA 1.885 55.794 54.000 -0.151 0.000 0.826 216 D CB -0.229 40.398 40.800 -0.288 0.000 0.973 216 D HN 0.518 nan 8.370 nan 0.000 0.460 217 I N -1.491 119.063 120.570 -0.027 0.000 2.493 217 I HA -0.086 4.085 4.170 0.002 0.000 0.254 217 I C 2.159 178.315 176.117 0.065 0.000 1.160 217 I CA 0.657 61.996 61.300 0.065 0.000 1.445 217 I CB -0.397 37.645 38.000 0.070 0.000 1.086 217 I HN 0.057 nan 8.210 nan 0.000 0.433 218 L N 1.380 122.613 121.223 0.016 0.000 2.017 218 L HA -0.203 4.138 4.340 0.002 0.000 0.208 218 L C 2.671 179.501 176.870 -0.068 0.000 1.073 218 L CA 1.922 56.761 54.840 -0.003 0.000 0.745 218 L CB -0.730 41.352 42.059 0.038 0.000 0.894 218 L HN 0.288 nan 8.230 nan 0.000 0.432 219 Q N -1.978 117.798 119.800 -0.040 0.000 2.119 219 Q HA -0.250 4.091 4.340 0.002 0.000 0.201 219 Q C 2.135 178.021 176.000 -0.191 0.000 0.972 219 Q CA 1.904 57.624 55.803 -0.138 0.000 0.847 219 Q CB -0.408 28.369 28.738 0.065 0.000 0.903 219 Q HN 0.600 nan 8.270 nan 0.000 0.433 220 Y N 0.682 120.917 120.300 -0.109 0.000 2.181 220 Y HA -0.175 4.376 4.550 0.002 0.000 0.288 220 Y C 1.965 177.727 175.900 -0.230 0.000 1.146 220 Y CA 1.482 59.536 58.100 -0.077 0.000 1.164 220 Y CB 0.013 38.461 38.460 -0.019 0.000 0.982 220 Y HN 0.038 nan 8.280 nan 0.000 0.515 221 M N -0.997 118.484 119.600 -0.198 0.000 2.200 221 M HA -0.122 4.359 4.480 0.002 0.000 0.265 221 M C 1.819 177.917 176.300 -0.336 0.000 1.066 221 M CA 1.978 57.122 55.300 -0.259 0.000 1.127 221 M CB -0.280 32.263 32.600 -0.095 0.000 1.379 221 M HN 0.387 nan 8.290 nan 0.000 0.420 222 T N -3.305 111.029 114.554 -0.366 0.000 3.107 222 T HA 0.134 4.485 4.350 0.002 0.000 0.249 222 T C 0.617 174.954 174.700 -0.605 0.000 1.096 222 T CA 0.248 62.115 62.100 -0.389 0.000 1.012 222 T CB -0.246 68.428 68.868 -0.324 0.000 0.977 222 T HN 0.283 nan 8.240 nan 0.000 0.527 223 S N 0.533 115.679 115.700 -0.923 0.000 3.550 223 S HA -0.120 4.351 4.470 0.002 0.000 0.372 223 S C 0.080 173.608 174.600 -1.786 0.000 0.966 223 S CA 0.668 57.883 58.200 -1.642 0.000 1.229 223 S CB -2.010 60.692 63.200 -0.831 0.000 0.917 223 S HN 0.967 nan 8.310 nan 0.000 0.496 224 S N -0.479 114.272 115.700 -1.581 0.000 2.533 224 S HA 0.714 5.185 4.470 0.002 0.000 0.271 224 S C -0.714 173.616 174.600 -0.450 0.000 1.143 224 S CA -0.775 56.967 58.200 -0.764 0.000 0.891 224 S CB 1.028 63.960 63.200 -0.446 0.000 1.105 224 S HN 0.309 nan 8.310 nan 0.000 0.468 225 Y N 1.568 121.942 120.300 0.123 0.000 2.408 225 Y HA 0.552 5.103 4.550 0.002 0.000 0.324 225 Y C 0.256 176.110 175.900 -0.076 0.000 1.302 225 Y CA -0.731 57.435 58.100 0.110 0.000 1.384 225 Y CB 0.583 39.164 38.460 0.202 0.000 1.367 225 Y HN 0.559 nan 8.280 nan 0.000 0.525 226 F N -0.252 119.878 119.950 0.300 0.000 2.382 226 F HA 0.115 4.643 4.527 0.002 0.000 0.331 226 F C 1.383 177.269 175.800 0.144 0.000 1.121 226 F CA 0.343 58.463 58.000 0.199 0.000 1.183 226 F CB 1.315 40.453 39.000 0.231 0.000 1.207 226 F HN 0.495 nan 8.300 nan 0.000 0.555 227 S N 1.907 117.779 115.700 0.288 0.000 2.444 227 S HA 0.302 4.773 4.470 0.002 0.000 0.223 227 S C 0.520 175.213 174.600 0.155 0.000 1.054 227 S CA 0.234 58.539 58.200 0.174 0.000 0.947 227 S CB 0.229 63.499 63.200 0.117 0.000 0.850 227 S HN 0.604 nan 8.310 nan 0.000 0.527 228 R N 0.372 120.971 120.500 0.165 0.000 2.744 228 R HA 0.668 5.009 4.340 0.002 0.000 0.279 228 R C -1.246 175.076 176.300 0.037 0.000 0.977 228 R CA -0.623 55.527 56.100 0.083 0.000 0.906 228 R CB 1.967 32.295 30.300 0.046 0.000 1.197 228 R HN 0.503 nan 8.270 nan 0.000 0.463 229 I N -1.395 119.139 120.570 -0.060 0.000 2.865 229 I HA 0.616 4.787 4.170 0.002 0.000 0.302 229 I C -1.306 174.674 176.117 -0.228 0.000 1.140 229 I CA -0.881 60.266 61.300 -0.255 0.000 1.021 229 I CB 2.747 40.586 38.000 -0.268 0.000 1.233 229 I HN 0.483 nan 8.210 nan 0.000 0.427 230 N N 2.637 121.129 118.700 -0.346 0.000 2.260 230 N HA 0.854 5.595 4.740 0.002 0.000 0.293 230 N C -1.556 173.804 175.510 -0.250 0.000 1.058 230 N CA -0.374 52.543 53.050 -0.222 0.000 0.824 230 N CB 2.349 40.745 38.487 -0.152 0.000 1.551 230 N HN 1.089 nan 8.380 nan 0.000 0.475 231 A N 2.673 125.408 122.820 -0.143 0.000 2.435 231 A HA 0.787 5.108 4.320 0.002 0.000 0.304 231 A C -1.120 176.405 177.584 -0.098 0.000 1.064 231 A CA -0.602 51.375 52.037 -0.100 0.000 0.727 231 A CB 1.185 20.128 19.000 -0.095 0.000 1.284 231 A HN 0.636 nan 8.150 nan 0.000 0.415 232 M N 1.983 121.548 119.600 -0.059 0.000 2.259 232 M HA 0.473 4.954 4.480 0.002 0.000 0.304 232 M C -1.278 174.928 176.300 -0.157 0.000 1.019 232 M CA -0.664 54.542 55.300 -0.158 0.000 0.922 232 M CB 2.085 34.621 32.600 -0.108 0.000 1.600 232 M HN 0.340 nan 8.290 nan 0.000 0.433 233 V N 3.519 123.234 119.914 -0.332 0.000 2.495 233 V HA 0.578 4.699 4.120 0.002 0.000 0.298 233 V C -1.012 174.924 176.094 -0.264 0.000 1.031 233 V CA -0.519 61.671 62.300 -0.184 0.000 0.871 233 V CB 1.610 33.299 31.823 -0.223 0.000 0.988 233 V HN 0.601 nan 8.190 nan 0.000 0.432 234 F N 2.564 122.526 119.950 0.020 0.000 2.495 234 F HA 0.514 5.042 4.527 0.002 0.000 0.327 234 F C 0.414 176.235 175.800 0.034 0.000 1.103 234 F CA -0.749 57.273 58.000 0.037 0.000 0.949 234 F CB 1.763 40.799 39.000 0.060 0.000 1.142 234 F HN 0.425 nan 8.300 nan 0.000 0.457 235 N N 2.056 120.867 118.700 0.186 0.000 3.012 235 N HA 0.177 4.918 4.740 0.002 0.000 0.270 235 N C -0.014 175.574 175.510 0.130 0.000 1.469 235 N CA -0.075 53.055 53.050 0.133 0.000 0.928 235 N CB -0.204 38.332 38.487 0.082 0.000 1.219 235 N HN 0.413 nan 8.380 nan 0.000 0.492 236 N N 0.655 119.445 118.700 0.150 0.000 2.467 236 N HA 0.160 4.902 4.740 0.002 0.000 0.184 236 N C -0.169 175.381 175.510 0.067 0.000 1.106 236 N CA 0.543 53.660 53.050 0.112 0.000 0.892 236 N CB 0.506 39.047 38.487 0.090 0.000 0.969 236 N HN 0.563 nan 8.380 nan 0.000 0.454 237 I N 0.870 121.463 120.570 0.037 0.000 2.905 237 I HA 0.212 4.383 4.170 0.002 0.000 0.297 237 I C -1.820 174.325 176.117 0.048 0.000 1.358 237 I CA -1.508 59.800 61.300 0.012 0.000 0.975 237 I CB 1.721 39.637 38.000 -0.140 0.000 1.857 237 I HN -0.273 nan 8.210 nan 0.000 0.612 238 P HA -0.064 nan 4.420 nan 0.000 0.225 238 P C 0.076 177.408 177.300 0.052 0.000 1.148 238 P CA 1.345 64.480 63.100 0.057 0.000 0.779 238 P CB 0.292 32.023 31.700 0.053 0.000 0.780 239 E N -0.075 120.158 120.200 0.055 0.000 2.241 239 E HA 0.272 4.623 4.350 0.002 0.000 0.263 239 E C -0.372 176.261 176.600 0.055 0.000 0.882 239 E CA -0.379 56.047 56.400 0.045 0.000 0.769 239 E CB 1.959 31.686 29.700 0.044 0.000 1.185 239 E HN 0.208 nan 8.360 nan 0.000 0.415 240 Q N 1.174 120.988 119.800 0.023 0.000 2.226 240 Q HA 0.300 4.641 4.340 0.002 0.000 0.256 240 Q C -0.320 175.689 176.000 0.015 0.000 0.962 240 Q CA -0.834 54.986 55.803 0.029 0.000 0.887 240 Q CB 1.827 30.547 28.738 -0.030 0.000 1.282 240 Q HN 0.270 nan 8.270 nan 0.000 0.449 241 E N 1.974 122.202 120.200 0.047 0.000 2.167 241 E HA 0.195 4.546 4.350 0.002 0.000 0.284 241 E C -0.511 176.081 176.600 -0.013 0.000 1.016 241 E CA -0.294 56.121 56.400 0.025 0.000 0.817 241 E CB 0.891 30.623 29.700 0.053 0.000 1.080 241 E HN 0.437 nan 8.360 nan 0.000 0.397 242 L N 4.513 125.710 121.223 -0.043 0.000 2.453 242 L HA 0.191 4.532 4.340 0.002 0.000 0.272 242 L C 0.673 177.511 176.870 -0.053 0.000 1.182 242 L CA 0.190 54.986 54.840 -0.074 0.000 0.858 242 L CB -0.036 41.978 42.059 -0.074 0.000 1.120 242 L HN 0.417 nan 8.230 nan 0.000 0.474 243 I N -1.249 119.274 120.570 -0.078 0.000 2.892 243 I HA 0.558 4.729 4.170 0.002 0.000 0.306 243 I C -0.744 175.326 176.117 -0.078 0.000 1.078 243 I CA -1.100 60.167 61.300 -0.055 0.000 1.032 243 I CB 1.990 39.976 38.000 -0.024 0.000 1.229 243 I HN 0.464 nan 8.210 nan 0.000 0.435 244 D N 1.978 122.349 120.400 -0.049 0.000 2.466 244 D HA 0.167 4.809 4.640 0.002 0.000 0.262 244 D C 0.546 176.818 176.300 -0.047 0.000 1.177 244 D CA -0.388 53.582 54.000 -0.049 0.000 1.035 244 D CB 0.604 41.386 40.800 -0.029 0.000 1.105 244 D HN 0.723 nan 8.370 nan 0.000 0.551 245 E N -0.871 119.306 120.200 -0.039 0.000 2.209 245 E HA -0.155 4.196 4.350 0.002 0.000 0.196 245 E C 1.800 178.402 176.600 0.002 0.000 0.993 245 E CA 0.979 57.364 56.400 -0.025 0.000 0.819 245 E CB -0.155 29.534 29.700 -0.018 0.000 0.745 245 E HN 0.384 nan 8.360 nan 0.000 0.477 246 R N -0.447 120.055 120.500 0.004 0.000 2.275 246 R HA 0.121 4.462 4.340 0.002 0.000 0.199 246 R C 1.312 177.629 176.300 0.029 0.000 0.989 246 R CA 0.669 56.779 56.100 0.016 0.000 1.016 246 R CB 0.294 30.600 30.300 0.010 0.000 0.918 246 R HN 0.287 nan 8.270 nan 0.000 0.473 247 G N 0.876 109.693 108.800 0.029 0.000 2.179 247 G HA2 -0.201 3.760 3.960 0.002 0.000 0.220 247 G HA3 -0.201 3.760 3.960 0.002 0.000 0.220 247 G C -0.315 174.607 174.900 0.037 0.000 0.990 247 G CA -0.535 44.596 45.100 0.051 0.000 0.646 247 G HN 0.237 nan 8.290 nan 0.000 0.517 248 N N 0.930 119.641 118.700 0.018 0.000 2.518 248 N HA 0.382 5.123 4.740 0.002 0.000 0.283 248 N C 0.570 176.083 175.510 0.005 0.000 1.119 248 N CA -0.290 52.767 53.050 0.012 0.000 0.983 248 N CB 0.727 39.218 38.487 0.006 0.000 1.139 248 N HN 0.369 nan 8.380 nan 0.000 0.465 249 R N 1.307 121.811 120.500 0.007 0.000 2.594 249 R HA 0.161 4.502 4.340 0.002 0.000 0.272 249 R C 0.958 177.254 176.300 -0.007 0.000 1.074 249 R CA -0.111 55.990 56.100 0.001 0.000 1.105 249 R CB 0.757 31.062 30.300 0.007 0.000 1.008 249 R HN 0.494 nan 8.270 nan 0.000 0.472 250 L N 1.204 122.418 121.223 -0.014 0.000 2.640 250 L HA 0.191 4.532 4.340 0.002 0.000 0.230 250 L C 1.056 177.919 176.870 -0.013 0.000 1.123 250 L CA 0.263 55.093 54.840 -0.017 0.000 0.900 250 L CB 0.326 42.369 42.059 -0.027 0.000 1.146 250 L HN 1.091 nan 8.230 nan 0.000 0.484 251 G N 0.996 109.791 108.800 -0.009 0.000 2.246 251 G HA2 -0.296 3.665 3.960 0.002 0.000 0.273 251 G HA3 -0.296 3.665 3.960 0.002 0.000 0.273 251 G C -0.125 174.770 174.900 -0.008 0.000 1.055 251 G CA 0.293 45.390 45.100 -0.006 0.000 0.851 251 G HN 0.374 nan 8.290 nan 0.000 0.500 252 Q N -0.612 119.181 119.800 -0.012 0.000 2.271 252 Q HA 0.633 4.974 4.340 0.002 0.000 0.268 252 Q C -0.040 175.949 176.000 -0.017 0.000 1.021 252 Q CA -0.666 55.128 55.803 -0.015 0.000 0.802 252 Q CB 1.010 29.735 28.738 -0.021 0.000 1.282 252 Q HN 0.443 nan 8.270 nan 0.000 0.431 253 R N 1.218 121.711 120.500 -0.011 0.000 2.486 253 R HA 0.788 5.129 4.340 0.002 0.000 0.286 253 R C -0.576 175.711 176.300 -0.021 0.000 0.999 253 R CA -0.718 55.376 56.100 -0.009 0.000 0.993 253 R CB 1.402 31.707 30.300 0.008 0.000 1.084 253 R HN 0.542 nan 8.270 nan 0.000 0.487 254 V N -0.242 119.651 119.914 -0.035 0.000 2.925 254 V HA 0.606 4.728 4.120 0.002 0.000 0.311 254 V C -2.736 173.337 176.094 -0.034 0.000 1.104 254 V CA -2.925 59.348 62.300 -0.046 0.000 0.954 254 V CB 2.036 33.804 31.823 -0.091 0.000 1.022 254 V HN 0.619 nan 8.190 nan 0.000 0.427 255 P HA 0.482 nan 4.420 nan 0.000 0.282 255 P C -1.289 176.031 177.300 0.033 0.000 1.249 255 P CA -0.404 62.705 63.100 0.015 0.000 0.806 255 P CB 0.921 32.636 31.700 0.024 0.000 0.984 256 K N 0.713 121.150 120.400 0.061 0.000 2.397 256 K HA 0.433 4.754 4.320 0.002 0.000 0.253 256 K C 0.335 176.992 176.600 0.096 0.000 0.932 256 K CA -0.418 55.941 56.287 0.120 0.000 0.795 256 K CB 1.042 33.635 32.500 0.155 0.000 1.159 256 K HN 0.463 nan 8.250 nan 0.000 0.424 257 T N -0.636 113.975 114.554 0.094 0.000 3.023 257 T HA 0.108 4.459 4.350 0.002 0.000 0.253 257 T C 0.864 175.585 174.700 0.035 0.000 1.038 257 T CA 0.054 62.187 62.100 0.055 0.000 0.962 257 T CB -0.262 68.629 68.868 0.037 0.000 1.018 257 T HN 0.290 nan 8.240 nan 0.000 0.521 258 V N -0.428 119.504 119.914 0.030 0.000 3.133 258 V HA 0.583 4.704 4.120 0.002 0.000 0.305 258 V C -2.878 173.186 176.094 -0.050 0.000 1.084 258 V CA -2.561 59.704 62.300 -0.059 0.000 1.089 258 V CB 0.323 32.015 31.823 -0.217 0.000 1.073 258 V HN -0.038 nan 8.190 nan 0.000 0.477 259 P HA 0.317 nan 4.420 nan 0.000 0.274 259 P C -0.788 176.509 177.300 -0.006 0.000 1.231 259 P CA -0.041 63.060 63.100 0.003 0.000 0.790 259 P CB 0.451 32.159 31.700 0.012 0.000 0.951 260 D N -2.269 118.188 120.400 0.095 0.000 2.433 260 D HA 0.084 4.725 4.640 0.002 0.000 0.211 260 D C 0.087 176.491 176.300 0.173 0.000 1.114 260 D CA 0.325 54.394 54.000 0.116 0.000 0.837 260 D CB 0.039 40.873 40.800 0.057 0.000 0.984 260 D HN 0.320 nan 8.370 nan 0.000 0.505 261 H N -0.264 118.864 119.070 0.096 0.000 3.079 261 H HA 0.474 5.031 4.556 0.002 0.000 0.356 261 H C -2.077 173.367 175.328 0.193 0.000 1.221 261 H CA -0.957 55.142 56.048 0.085 0.000 1.185 261 H CB 2.351 32.037 29.762 -0.126 0.000 1.882 261 H HN 0.037 nan 8.280 nan 0.000 0.543 262 L N 5.059 126.259 121.223 -0.038 0.000 2.409 262 L HA 0.463 4.804 4.340 0.002 0.000 0.272 262 L C -1.673 175.284 176.870 0.146 0.000 0.980 262 L CA -0.400 54.476 54.840 0.061 0.000 0.826 262 L CB 1.214 43.168 42.059 -0.175 0.000 1.268 262 L HN 0.460 nan 8.230 nan 0.000 0.407 263 L N 5.634 127.031 121.223 0.291 0.000 2.296 263 L HA 0.565 4.906 4.340 0.002 0.000 0.286 263 L C -1.135 175.840 176.870 0.175 0.000 1.023 263 L CA -0.454 54.541 54.840 0.258 0.000 0.812 263 L CB 1.551 43.799 42.059 0.315 0.000 1.223 263 L HN 0.666 nan 8.230 nan 0.000 0.421 264 F N 3.916 123.867 119.950 0.000 0.000 2.574 264 F HA 0.475 5.003 4.527 0.002 0.000 0.313 264 F C -1.052 174.765 175.800 0.027 0.000 1.130 264 F CA -0.279 57.683 58.000 -0.064 0.000 0.936 264 F CB 1.631 40.512 39.000 -0.198 0.000 1.219 264 F HN 0.541 nan 8.300 nan 0.000 0.445 265 Q N 4.883 124.308 119.800 -0.625 0.000 2.379 265 Q HA 0.890 5.231 4.340 0.002 0.000 0.278 265 Q C -1.381 174.229 176.000 -0.650 0.000 1.068 265 Q CA -1.147 54.408 55.803 -0.414 0.000 0.816 265 Q CB 2.859 31.513 28.738 -0.140 0.000 1.387 265 Q HN 1.001 nan 8.270 nan 0.000 0.413 266 G N 0.539 109.176 108.800 -0.272 0.000 2.548 266 G HA2 0.622 4.583 3.960 0.002 0.000 0.301 266 G HA3 0.622 4.583 3.960 0.002 0.000 0.301 266 G C -1.372 173.657 174.900 0.215 0.000 1.349 266 G CA -0.254 44.791 45.100 -0.092 0.000 0.792 266 G HN 0.850 nan 8.290 nan 0.000 0.481 267 T N -1.084 113.652 114.554 0.304 0.000 2.841 267 T HA 0.693 5.045 4.350 0.002 0.000 0.283 267 T C -0.122 174.696 174.700 0.197 0.000 1.000 267 T CA -0.660 61.568 62.100 0.213 0.000 0.977 267 T CB 1.558 70.495 68.868 0.115 0.000 0.979 267 T HN 0.492 nan 8.240 nan 0.000 0.446 268 L N 3.650 124.866 121.223 -0.012 0.000 2.380 268 L HA 0.280 4.621 4.340 0.002 0.000 0.273 268 L C 1.811 178.644 176.870 -0.063 0.000 1.138 268 L CA -0.773 53.949 54.840 -0.197 0.000 0.832 268 L CB 0.650 42.547 42.059 -0.270 0.000 1.124 268 L HN 0.703 nan 8.230 nan 0.000 0.454 269 L N 1.928 123.130 121.223 -0.035 0.000 2.013 269 L HA -0.185 4.156 4.340 0.002 0.000 0.212 269 L C 0.740 177.604 176.870 -0.009 0.000 1.073 269 L CA 1.199 56.053 54.840 0.024 0.000 0.753 269 L CB -0.186 41.923 42.059 0.084 0.000 0.890 269 L HN 0.707 nan 8.230 nan 0.000 0.432 270 N N 0.631 119.296 118.700 -0.058 0.000 2.415 270 N HA 0.221 4.962 4.740 0.002 0.000 0.250 270 N C 0.745 176.215 175.510 -0.067 0.000 1.127 270 N CA 0.958 53.967 53.050 -0.067 0.000 0.945 270 N CB 0.780 39.197 38.487 -0.116 0.000 1.196 270 N HN 0.367 nan 8.380 nan 0.000 0.499 271 G N 2.490 111.268 108.800 -0.037 0.000 2.175 271 G HA2 -0.343 3.618 3.960 0.002 0.000 0.244 271 G HA3 -0.343 3.618 3.960 0.002 0.000 0.244 271 G C 0.499 175.391 174.900 -0.014 0.000 0.982 271 G CA 0.058 45.141 45.100 -0.028 0.000 0.641 271 G HN 0.698 nan 8.290 nan 0.000 0.527 272 N N -1.478 117.218 118.700 -0.007 0.000 2.716 272 N HA -0.177 4.564 4.740 0.002 0.000 0.250 272 N C 0.320 175.839 175.510 0.015 0.000 1.033 272 N CA 1.084 54.141 53.050 0.012 0.000 0.727 272 N CB -1.222 37.274 38.487 0.016 0.000 0.950 272 N HN 1.112 nan 8.380 nan 0.000 0.541 273 V N 1.143 121.057 119.914 0.000 0.000 2.479 273 V HA 0.209 4.330 4.120 0.002 0.000 0.281 273 V C -1.688 174.438 176.094 0.053 0.000 1.031 273 V CA -0.929 61.379 62.300 0.013 0.000 1.038 273 V CB 0.806 32.618 31.823 -0.017 0.000 0.981 273 V HN 0.211 nan 8.190 nan 0.000 0.478 274 P HA 0.166 nan 4.420 nan 0.000 0.267 274 P C -0.735 176.645 177.300 0.134 0.000 1.209 274 P CA 0.147 63.301 63.100 0.091 0.000 0.763 274 P CB 0.560 32.300 31.700 0.067 0.000 0.816 275 V N 3.139 123.169 119.914 0.193 0.000 2.487 275 V HA 0.470 4.591 4.120 0.002 0.000 0.298 275 V C 0.078 176.321 176.094 0.248 0.000 1.028 275 V CA -0.394 62.071 62.300 0.275 0.000 0.860 275 V CB 1.825 33.947 31.823 0.498 0.000 0.991 275 V HN 0.496 nan 8.190 nan 0.000 0.427 276 S N 4.010 119.846 115.700 0.226 0.000 2.519 276 S HA 0.698 5.169 4.470 0.002 0.000 0.309 276 S C -0.720 174.029 174.600 0.249 0.000 1.100 276 S CA -0.306 58.012 58.200 0.197 0.000 1.059 276 S CB 0.832 64.109 63.200 0.129 0.000 1.008 276 S HN 0.823 nan 8.310 nan 0.000 0.478 277 C N 2.871 122.359 119.300 0.312 0.000 2.626 277 C HA 0.880 5.341 4.460 0.002 0.000 0.310 277 C C -0.135 174.998 174.990 0.239 0.000 1.191 277 C CA -0.732 58.484 59.018 0.329 0.000 1.517 277 C CB 1.328 29.420 27.740 0.587 0.000 2.102 277 C HN 0.805 nan 8.230 nan 0.000 0.479 278 S N 1.338 117.097 115.700 0.098 0.000 2.677 278 S HA 0.757 5.228 4.470 0.002 0.000 0.283 278 S C -1.591 172.890 174.600 -0.197 0.000 1.159 278 S CA -0.266 57.958 58.200 0.040 0.000 1.001 278 S CB 0.346 63.588 63.200 0.071 0.000 1.032 278 S HN 0.515 nan 8.310 nan 0.000 0.487 279 F N 3.745 123.536 119.950 -0.266 0.000 2.449 279 F HA 0.490 5.018 4.527 0.002 0.000 0.342 279 F C 0.412 175.873 175.800 -0.565 0.000 1.127 279 F CA -0.688 57.151 58.000 -0.268 0.000 0.975 279 F CB 1.788 40.714 39.000 -0.123 0.000 1.146 279 F HN 0.365 nan 8.300 nan 0.000 0.444 280 K N 1.643 121.926 120.400 -0.195 0.000 2.143 280 K HA 0.352 4.673 4.320 0.002 0.000 0.272 280 K C 1.140 177.773 176.600 0.056 0.000 1.001 280 K CA -0.260 55.983 56.287 -0.073 0.000 0.915 280 K CB 1.322 33.854 32.500 0.053 0.000 1.047 280 K HN 0.832 nan 8.250 nan 0.000 0.458 281 G N 2.125 110.986 108.800 0.101 0.000 2.442 281 G HA2 -0.177 3.784 3.960 0.002 0.000 0.219 281 G HA3 -0.177 3.784 3.960 0.002 0.000 0.219 281 G C 0.761 175.756 174.900 0.158 0.000 1.141 281 G CA 0.992 46.200 45.100 0.180 0.000 0.763 281 G HN 0.703 nan 8.290 nan 0.000 0.554 282 G N -0.975 107.868 108.800 0.071 0.000 3.392 282 G HA2 0.549 4.510 3.960 0.002 0.000 0.188 282 G HA3 0.549 4.510 3.960 0.002 0.000 0.188 282 G C -0.759 174.115 174.900 -0.044 0.000 1.485 282 G CA -0.202 44.914 45.100 0.027 0.000 0.943 282 G HN 0.232 nan 8.290 nan 0.000 0.627 283 K N 0.378 120.774 120.400 -0.007 0.000 2.508 283 K HA 0.619 4.940 4.320 0.002 0.000 0.260 283 K C -2.756 173.845 176.600 0.002 0.000 0.949 283 K CA -1.705 54.551 56.287 -0.052 0.000 0.834 283 K CB 2.370 34.822 32.500 -0.081 0.000 1.365 283 K HN 0.337 nan 8.250 nan 0.000 0.437 284 P HA 0.494 nan 4.420 nan 0.000 0.301 284 P C -0.891 176.411 177.300 0.003 0.000 1.350 284 P CA -0.516 62.584 63.100 -0.000 0.000 0.941 284 P CB 1.740 33.431 31.700 -0.016 0.000 1.128 290 K N 1.413 121.802 120.400 -0.019 0.000 2.156 290 K HA 0.488 4.809 4.320 0.002 0.000 0.271 290 K C 0.806 177.383 176.600 -0.039 0.000 0.995 290 K CA -0.648 55.624 56.287 -0.024 0.000 0.890 290 K CB 1.482 33.971 32.500 -0.020 0.000 1.073 290 K HN 0.685 nan 8.250 nan 0.000 0.454 291 N N 1.478 120.154 118.700 -0.041 0.000 2.270 291 N HA -0.067 4.674 4.740 0.002 0.000 0.181 291 N C -0.259 175.219 175.510 -0.053 0.000 1.016 291 N CA 0.748 53.769 53.050 -0.048 0.000 0.870 291 N CB 0.291 38.752 38.487 -0.044 0.000 0.979 291 N HN 0.347 nan 8.380 nan 0.000 0.431 292 L N 0.681 121.874 121.223 -0.051 0.000 2.493 292 L HA 0.494 4.835 4.340 0.002 0.000 0.265 292 L C -1.679 175.158 176.870 -0.054 0.000 0.954 292 L CA -0.860 53.945 54.840 -0.059 0.000 0.844 292 L CB 1.521 43.574 42.059 -0.011 0.000 1.302 292 L HN -0.086 nan 8.230 nan 0.000 0.405 293 V N 3.743 123.615 119.914 -0.069 0.000 2.638 293 V HA 0.669 4.790 4.120 0.002 0.000 0.306 293 V C -0.971 175.104 176.094 -0.031 0.000 1.052 293 V CA -0.534 61.743 62.300 -0.038 0.000 0.885 293 V CB 2.162 33.970 31.823 -0.025 0.000 0.999 293 V HN 0.646 nan 8.190 nan 0.000 0.424 294 I N 4.250 124.814 120.570 -0.011 0.000 2.411 294 I HA 0.509 4.680 4.170 0.002 0.000 0.284 294 I C -1.068 175.035 176.117 -0.025 0.000 1.012 294 I CA -0.282 61.016 61.300 -0.002 0.000 1.119 294 I CB 1.686 39.695 38.000 0.015 0.000 1.261 294 I HN 0.593 nan 8.210 nan 0.000 0.448 295 D N 7.840 128.204 120.400 -0.060 0.000 2.349 295 D HA 0.503 5.144 4.640 0.002 0.000 0.232 295 D C -0.300 175.805 176.300 -0.326 0.000 1.071 295 D CA -0.053 53.837 54.000 -0.184 0.000 0.832 295 D CB 2.257 42.946 40.800 -0.185 0.000 1.086 295 D HN 0.318 nan 8.370 nan 0.000 0.504 296 I N 3.435 123.818 120.570 -0.312 0.000 2.355 296 I HA 0.135 4.306 4.170 0.002 0.000 0.288 296 I C -0.111 175.835 176.117 -0.286 0.000 0.999 296 I CA -0.717 60.438 61.300 -0.241 0.000 1.163 296 I CB 1.129 39.075 38.000 -0.090 0.000 1.316 296 I HN 0.158 nan 8.210 nan 0.000 0.454 297 H N 5.287 124.376 119.070 0.031 0.000 2.556 297 H HA 0.452 5.009 4.556 0.002 0.000 0.310 297 H C 0.255 175.597 175.328 0.023 0.000 1.057 297 H CA -0.370 55.694 56.048 0.028 0.000 1.264 297 H CB 1.710 31.481 29.762 0.015 0.000 1.404 297 H HN 0.761 nan 8.280 nan 0.000 0.462 298 G N 0.769 109.646 108.800 0.128 0.000 2.509 298 G HA2 0.226 4.187 3.960 0.002 0.000 0.328 298 G HA3 0.226 4.187 3.960 0.002 0.000 0.328 298 G C 0.991 175.934 174.900 0.073 0.000 1.194 298 G CA -0.426 44.720 45.100 0.077 0.000 0.967 298 G HN 0.531 nan 8.290 nan 0.000 0.488 299 T N -2.197 112.384 114.554 0.045 0.000 3.023 299 T HA 0.050 4.402 4.350 0.002 0.000 0.266 299 T C 1.691 176.417 174.700 0.044 0.000 1.093 299 T CA 1.038 63.161 62.100 0.037 0.000 1.129 299 T CB 0.051 68.930 68.868 0.018 0.000 0.899 299 T HN 0.434 nan 8.240 nan 0.000 0.491 300 K N -0.031 120.398 120.400 0.048 0.000 2.306 300 K HA 0.324 4.645 4.320 0.002 0.000 0.200 300 K C 0.880 177.538 176.600 0.096 0.000 1.083 300 K CA 0.201 56.522 56.287 0.057 0.000 0.959 300 K CB 0.623 33.141 32.500 0.031 0.000 0.994 300 K HN 0.186 nan 8.250 nan 0.000 0.492 301 R N 0.389 120.951 120.500 0.104 0.000 2.855 301 R HA 0.290 4.631 4.340 0.002 0.000 0.266 301 R C -1.461 174.939 176.300 0.166 0.000 1.034 301 R CA -0.856 55.342 56.100 0.163 0.000 0.944 301 R CB 1.604 31.981 30.300 0.128 0.000 1.219 301 R HN -0.090 nan 8.270 nan 0.000 0.474 302 D N 0.803 121.342 120.400 0.231 0.000 2.228 302 D HA 0.496 5.137 4.640 0.002 0.000 0.247 302 D C -1.029 175.421 176.300 0.250 0.000 0.995 302 D CA -0.440 53.683 54.000 0.205 0.000 0.903 302 D CB 1.869 42.783 40.800 0.191 0.000 1.205 302 D HN 0.183 nan 8.370 nan 0.000 0.459 303 L N 0.695 122.003 121.223 0.143 0.000 2.431 303 L HA 0.509 4.850 4.340 0.002 0.000 0.266 303 L C -1.340 175.588 176.870 0.096 0.000 0.978 303 L CA -0.620 54.295 54.840 0.126 0.000 0.822 303 L CB 1.751 43.843 42.059 0.055 0.000 1.310 303 L HN 0.203 nan 8.230 nan 0.000 0.409 304 K N 4.957 125.441 120.400 0.140 0.000 2.443 304 K HA 0.622 4.943 4.320 0.002 0.000 0.252 304 K C -2.013 174.628 176.600 0.069 0.000 0.933 304 K CA -0.606 55.747 56.287 0.110 0.000 0.792 304 K CB 1.787 34.421 32.500 0.223 0.000 1.185 304 K HN 0.602 nan 8.250 nan 0.000 0.425 305 L N 2.912 124.155 121.223 0.033 0.000 2.329 305 L HA 0.524 4.865 4.340 0.002 0.000 0.279 305 L C -0.385 176.473 176.870 -0.019 0.000 1.014 305 L CA -0.560 54.284 54.840 0.007 0.000 0.814 305 L CB 1.952 44.020 42.059 0.015 0.000 1.257 305 L HN 0.676 nan 8.230 nan 0.000 0.424 306 E N 0.325 120.486 120.200 -0.065 0.000 2.343 306 E HA 0.624 4.975 4.350 0.002 0.000 0.270 306 E C -0.497 176.040 176.600 -0.106 0.000 0.895 306 E CA -0.584 55.779 56.400 -0.062 0.000 0.767 306 E CB 2.592 32.275 29.700 -0.030 0.000 1.248 306 E HN 0.694 nan 8.360 nan 0.000 0.440 307 G N 0.636 109.394 108.800 -0.070 0.000 3.099 307 G HA2 0.339 4.300 3.960 0.002 0.000 0.151 307 G HA3 0.339 4.300 3.960 0.002 0.000 0.151 307 G C -0.535 174.336 174.900 -0.049 0.000 1.265 307 G CA -0.240 44.819 45.100 -0.068 0.000 0.981 307 G HN 0.621 nan 8.290 nan 0.000 0.601 315 S N 1.137 116.476 115.700 -0.602 0.000 2.960 315 S HA 0.360 4.831 4.470 0.002 0.000 0.256 315 S C 0.112 174.063 174.600 -1.082 0.000 1.017 315 S CA -0.408 57.311 58.200 -0.802 0.000 1.144 315 S CB 0.691 63.716 63.200 -0.291 0.000 1.109 315 S HN 0.513 nan 8.310 nan 0.000 0.638 316 N N 0.683 118.816 118.700 -0.945 0.000 2.431 316 N HA 0.423 5.164 4.740 0.002 0.000 0.275 316 N C -2.451 172.953 175.510 -0.177 0.000 1.091 316 N CA -0.259 52.543 53.050 -0.412 0.000 0.922 316 N CB 2.139 40.564 38.487 -0.104 0.000 1.666 316 N HN 0.269 nan 8.380 nan 0.000 0.484 317 L N 3.545 124.831 121.223 0.106 0.000 2.376 317 L HA 0.635 4.977 4.340 0.002 0.000 0.275 317 L C -1.531 175.411 176.870 0.120 0.000 0.987 317 L CA -0.575 54.374 54.840 0.181 0.000 0.828 317 L CB 1.545 43.833 42.059 0.381 0.000 1.249 317 L HN 0.264 nan 8.230 nan 0.000 0.409 318 V N 5.424 125.359 119.914 0.035 0.000 2.555 318 V HA 0.586 4.707 4.120 0.002 0.000 0.302 318 V C -0.781 175.226 176.094 -0.146 0.000 1.038 318 V CA -0.673 61.557 62.300 -0.117 0.000 0.887 318 V CB 1.726 33.414 31.823 -0.225 0.000 0.991 318 V HN 0.655 nan 8.190 nan 0.000 0.434 319 L N 5.387 126.482 121.223 -0.214 0.000 2.349 319 L HA 0.667 5.008 4.340 0.002 0.000 0.278 319 L C -1.454 175.394 176.870 -0.038 0.000 0.996 319 L CA -0.188 54.642 54.840 -0.017 0.000 0.825 319 L CB 1.343 43.444 42.059 0.071 0.000 1.243 319 L HN 0.580 nan 8.230 nan 0.000 0.412 320 Y N 5.811 126.251 120.300 0.233 0.000 2.376 320 Y HA 0.687 5.238 4.550 0.002 0.000 0.340 320 Y C -0.530 175.545 175.900 0.293 0.000 0.965 320 Y CA -0.523 57.667 58.100 0.150 0.000 1.078 320 Y CB 1.512 40.019 38.460 0.079 0.000 1.193 320 Y HN 0.636 nan 8.280 nan 0.000 0.452 321 Y N -1.733 118.670 120.300 0.172 0.000 2.953 321 Y HA 0.826 5.377 4.550 0.002 0.000 0.321 321 Y C -1.368 174.581 175.900 0.083 0.000 1.514 321 Y CA -1.926 56.241 58.100 0.111 0.000 1.091 321 Y CB 0.764 39.272 38.460 0.080 0.000 1.700 321 Y HN 0.303 nan 8.280 nan 0.000 0.436 322 S N -0.267 115.578 115.700 0.242 0.000 2.540 322 S HA 0.701 5.172 4.470 0.002 0.000 0.275 322 S C -0.167 174.528 174.600 0.158 0.000 1.123 322 S CA -0.466 57.803 58.200 0.114 0.000 0.907 322 S CB 1.665 64.919 63.200 0.090 0.000 1.081 322 S HN 1.164 nan 8.310 nan 0.000 0.476 347 K N 0.818 121.220 120.400 0.004 0.000 2.443 347 K HA 0.565 4.886 4.320 0.002 0.000 0.252 347 K C -1.324 175.268 176.600 -0.013 0.000 0.933 347 K CA -0.605 55.679 56.287 -0.005 0.000 0.792 347 K CB 2.381 34.879 32.500 -0.004 0.000 1.185 347 K HN 0.204 nan 8.250 nan 0.000 0.425 348 E N 5.153 125.337 120.200 -0.026 0.000 2.183 348 E HA 0.382 4.733 4.350 0.002 0.000 0.271 348 E C -1.172 175.363 176.600 -0.108 0.000 0.919 348 E CA -0.738 55.636 56.400 -0.045 0.000 0.781 348 E CB 1.226 30.922 29.700 -0.006 0.000 1.140 348 E HN 0.525 nan 8.360 nan 0.000 0.402 349 I N 4.375 124.800 120.570 -0.241 0.000 2.474 349 I HA 0.371 4.542 4.170 0.002 0.000 0.294 349 I C -0.273 175.598 176.117 -0.410 0.000 1.005 349 I CA -0.767 60.296 61.300 -0.396 0.000 1.113 349 I CB 1.821 39.400 38.000 -0.702 0.000 1.289 349 I HN 0.536 nan 8.210 nan 0.000 0.436 350 M N 6.338 125.777 119.600 -0.268 0.000 2.197 350 M HA 0.436 4.917 4.480 0.002 0.000 0.301 350 M C -1.353 174.820 176.300 -0.212 0.000 0.987 350 M CA -0.340 54.804 55.300 -0.261 0.000 0.921 350 M CB 1.822 34.330 32.600 -0.154 0.000 1.569 350 M HN 0.625 nan 8.290 nan 0.000 0.431 351 E N 3.985 124.068 120.200 -0.196 0.000 2.187 351 E HA 0.618 4.970 4.350 0.002 0.000 0.268 351 E C -1.930 174.632 176.600 -0.064 0.000 0.896 351 E CA -0.752 55.609 56.400 -0.065 0.000 0.766 351 E CB 2.112 31.850 29.700 0.062 0.000 1.142 351 E HN 0.583 nan 8.360 nan 0.000 0.408 352 V N 4.891 124.806 119.914 0.002 0.000 2.444 352 V HA 0.235 4.356 4.120 0.002 0.000 0.294 352 V C -1.157 175.034 176.094 0.162 0.000 1.022 352 V CA -0.851 61.479 62.300 0.051 0.000 0.850 352 V CB 1.144 32.981 31.823 0.024 0.000 0.992 352 V HN 0.630 nan 8.190 nan 0.000 0.426 353 Y N 4.939 125.283 120.300 0.074 0.000 2.342 353 Y HA 0.663 5.214 4.550 0.002 0.000 0.338 353 Y C -0.434 175.621 175.900 0.258 0.000 0.965 353 Y CA -0.392 57.776 58.100 0.113 0.000 1.159 353 Y CB 0.634 39.136 38.460 0.070 0.000 1.157 353 Y HN 0.750 nan 8.280 nan 0.000 0.486 354 H N 7.143 126.064 119.070 -0.248 0.000 2.966 354 H HA 0.411 4.969 4.556 0.002 0.000 0.347 354 H C -1.879 173.312 175.328 -0.228 0.000 1.048 354 H CA -0.641 55.342 56.048 -0.108 0.000 1.295 354 H CB 1.388 31.138 29.762 -0.020 0.000 1.744 354 H HN 0.813 nan 8.280 nan 0.000 0.513 355 L N 4.827 125.983 121.223 -0.112 0.000 2.309 355 L HA 0.542 4.883 4.340 0.002 0.000 0.282 355 L C 0.214 177.202 176.870 0.197 0.000 1.036 355 L CA -0.695 54.103 54.840 -0.070 0.000 0.806 355 L CB 0.946 42.850 42.059 -0.259 0.000 1.220 355 L HN 0.330 nan 8.230 nan 0.000 0.429 356 R N 2.062 122.649 120.500 0.146 0.000 2.574 356 R HA 0.267 4.608 4.340 0.002 0.000 0.288 356 R C -1.163 175.190 176.300 0.088 0.000 1.004 356 R CA -0.840 55.348 56.100 0.147 0.000 0.895 356 R CB 1.886 32.258 30.300 0.120 0.000 1.191 356 R HN 0.501 nan 8.270 nan 0.000 0.444 357 N N 2.448 121.199 118.700 0.086 0.000 2.816 357 N HA 0.032 4.773 4.740 0.002 0.000 0.236 357 N C -1.288 174.294 175.510 0.120 0.000 1.076 357 N CA -0.347 52.766 53.050 0.105 0.000 0.902 357 N CB 0.120 38.644 38.487 0.061 0.000 1.149 357 N HN 0.425 nan 8.380 nan 0.000 0.506 358 Y N 2.938 123.256 120.300 0.030 0.000 2.605 358 Y HA 0.177 4.728 4.550 0.002 0.000 0.336 358 Y C 0.188 176.111 175.900 0.038 0.000 1.111 358 Y CA -0.029 58.083 58.100 0.020 0.000 1.422 358 Y CB 0.226 38.695 38.460 0.014 0.000 1.193 358 Y HN 0.457 nan 8.280 nan 0.000 0.526 359 N N 5.221 123.673 118.700 -0.414 0.000 2.521 359 N HA 0.175 4.916 4.740 0.002 0.000 0.236 359 N C 0.485 175.659 175.510 -0.561 0.000 1.067 359 N CA 0.501 53.348 53.050 -0.338 0.000 0.939 359 N CB 0.983 39.337 38.487 -0.220 0.000 1.201 359 N HN 0.849 nan 8.380 nan 0.000 0.511 360 A N 5.069 127.713 122.820 -0.293 0.000 1.933 360 A HA -0.128 4.193 4.320 0.002 0.000 0.218 360 A C 2.007 179.556 177.584 -0.059 0.000 1.175 360 A CA 0.803 52.780 52.037 -0.100 0.000 0.628 360 A CB -0.333 18.764 19.000 0.162 0.000 0.814 360 A HN 0.669 nan 8.150 nan 0.000 0.444 361 I N -0.047 120.492 120.570 -0.052 0.000 2.127 361 I HA -0.210 3.961 4.170 0.002 0.000 0.241 361 I C 2.664 178.786 176.117 0.009 0.000 1.075 361 I CA 2.124 63.426 61.300 0.003 0.000 1.334 361 I CB -1.225 36.784 38.000 0.015 0.000 1.040 361 I HN 0.384 nan 8.210 nan 0.000 0.405 362 V N -0.809 119.080 119.914 -0.042 0.000 3.174 362 V HA 0.259 4.380 4.120 0.002 0.000 0.254 362 V C 2.189 178.277 176.094 -0.010 0.000 1.120 362 V CA 1.178 63.468 62.300 -0.017 0.000 1.114 362 V CB -0.374 31.427 31.823 -0.036 0.000 0.756 362 V HN 0.302 nan 8.190 nan 0.000 0.467 363 G N 0.921 109.639 108.800 -0.137 0.000 2.402 363 G HA2 -0.215 3.746 3.960 0.002 0.000 0.216 363 G HA3 -0.215 3.746 3.960 0.002 0.000 0.216 363 G C 1.346 176.353 174.900 0.178 0.000 1.162 363 G CA 1.007 46.024 45.100 -0.138 0.000 0.777 363 G HN 0.546 nan 8.290 nan 0.000 0.539 364 N N 0.648 119.456 118.700 0.180 0.000 2.142 364 N HA -0.047 4.694 4.740 0.002 0.000 0.186 364 N C 2.121 177.758 175.510 0.210 0.000 1.023 364 N CA 0.527 53.722 53.050 0.242 0.000 0.852 364 N CB -0.194 38.418 38.487 0.208 0.000 0.998 364 N HN 0.155 nan 8.380 nan 0.000 0.424 365 I N 1.048 121.723 120.570 0.176 0.000 2.226 365 I HA -0.228 3.943 4.170 0.002 0.000 0.245 365 I C 2.284 178.556 176.117 0.259 0.000 1.100 365 I CA 1.145 62.557 61.300 0.186 0.000 1.374 365 I CB -1.327 36.720 38.000 0.078 0.000 1.057 365 I HN 0.349 nan 8.210 nan 0.000 0.413 366 H N 2.523 121.667 119.070 0.122 0.000 2.319 366 H HA -0.172 4.385 4.556 0.002 0.000 0.297 366 H C 2.223 177.666 175.328 0.191 0.000 1.097 366 H CA 1.975 58.093 56.048 0.116 0.000 1.285 366 H CB 0.158 29.954 29.762 0.058 0.000 1.368 366 H HN 0.308 nan 8.280 nan 0.000 0.495 367 R N -0.222 120.455 120.500 0.296 0.000 2.189 367 R HA -0.082 4.259 4.340 0.002 0.000 0.223 367 R C 2.440 178.839 176.300 0.164 0.000 1.092 367 R CA 0.664 56.910 56.100 0.243 0.000 0.989 367 R CB -0.129 30.333 30.300 0.271 0.000 0.876 367 R HN 0.210 nan 8.270 nan 0.000 0.457 368 L N -0.101 121.208 121.223 0.144 0.000 2.044 368 L HA -0.107 4.234 4.340 0.002 0.000 0.205 368 L C 1.721 178.544 176.870 -0.078 0.000 1.075 368 L CA 1.653 56.514 54.840 0.036 0.000 0.747 368 L CB -0.595 41.482 42.059 0.029 0.000 0.903 368 L HN 0.034 nan 8.230 nan 0.000 0.435 369 Y N -0.366 119.882 120.300 -0.086 0.000 2.256 369 Y HA -0.287 4.264 4.550 0.001 0.000 0.288 369 Y C 2.827 178.769 175.900 0.069 0.000 1.155 369 Y CA 1.913 59.927 58.100 -0.143 0.000 1.203 369 Y CB -0.152 38.116 38.460 -0.321 0.000 0.980 369 Y HN 0.369 nan 8.280 nan 0.000 0.530 370 Q N -0.903 118.994 119.800 0.161 0.000 2.096 370 Q HA -0.136 4.205 4.340 0.002 0.000 0.197 370 Q C 2.423 178.560 176.000 0.227 0.000 0.964 370 Q CA 1.415 57.334 55.803 0.192 0.000 0.838 370 Q CB -0.044 28.770 28.738 0.128 0.000 0.906 370 Q HN 0.288 nan 8.270 nan 0.000 0.444 371 S N 0.365 116.182 115.700 0.195 0.000 2.370 371 S HA -0.146 4.325 4.470 0.002 0.000 0.226 371 S C 1.767 176.558 174.600 0.319 0.000 1.033 371 S CA 1.081 59.444 58.200 0.272 0.000 1.011 371 S CB -0.206 63.169 63.200 0.290 0.000 0.852 371 S HN 0.358 nan 8.310 nan 0.000 0.457 372 I N 0.520 121.123 120.570 0.055 0.000 2.286 372 I HA -0.153 4.018 4.170 0.002 0.000 0.248 372 I C 2.581 178.805 176.117 0.178 0.000 1.115 372 I CA 0.827 62.048 61.300 -0.132 0.000 1.392 372 I CB -0.279 37.433 38.000 -0.479 0.000 1.065 372 I HN 0.247 nan 8.210 nan 0.000 0.418 373 S N 0.412 116.295 115.700 0.305 0.000 2.355 373 S HA -0.193 4.278 4.470 0.002 0.000 0.222 373 S C 1.642 176.556 174.600 0.523 0.000 1.031 373 S CA 1.628 60.072 58.200 0.406 0.000 0.993 373 S CB -0.195 63.202 63.200 0.329 0.000 0.859 373 S HN 0.376 nan 8.310 nan 0.000 0.453 374 D N 0.407 121.045 120.400 0.397 0.000 2.144 374 D HA -0.077 4.564 4.640 0.002 0.000 0.199 374 D C 1.534 178.050 176.300 0.360 0.000 0.984 374 D CA 0.951 55.156 54.000 0.341 0.000 0.834 374 D CB -0.407 40.555 40.800 0.270 0.000 0.955 374 D HN 0.552 nan 8.370 nan 0.000 0.465 375 F N 0.347 120.478 119.950 0.302 0.000 2.206 375 F HA -0.131 4.397 4.527 0.001 0.000 0.298 375 F C 2.364 178.335 175.800 0.284 0.000 1.090 375 F CA 1.282 59.464 58.000 0.303 0.000 1.323 375 F CB -0.229 39.049 39.000 0.464 0.000 1.028 375 F HN -0.026 nan 8.300 nan 0.000 0.492 376 H N -0.010 119.218 119.070 0.262 0.000 2.270 376 H HA -0.165 4.392 4.556 0.001 0.000 0.299 376 H C 1.482 176.665 175.328 -0.242 0.000 1.077 376 H CA 2.542 58.566 56.048 -0.041 0.000 1.294 376 H CB -0.848 28.829 29.762 -0.141 0.000 1.371 376 H HN 0.282 nan 8.280 nan 0.000 0.491 377 F N 0.646 120.572 119.950 -0.041 0.000 2.804 377 F HA 0.128 4.656 4.527 0.001 0.000 0.303 377 F C 0.455 176.196 175.800 -0.097 0.000 1.154 377 F CA 0.360 58.279 58.000 -0.136 0.000 1.401 377 F CB -0.940 38.042 39.000 -0.031 0.000 1.106 377 F HN 0.184 nan 8.300 nan 0.000 0.568 378 N N 0.727 119.442 118.700 0.024 0.000 2.696 378 N HA -0.243 4.498 4.740 0.002 0.000 0.271 378 N C 1.178 176.723 175.510 0.059 0.000 0.997 378 N CA 0.310 53.362 53.050 0.002 0.000 0.801 378 N CB -0.508 37.935 38.487 -0.075 0.000 0.913 378 N HN 0.442 nan 8.380 nan 0.000 0.557 379 T N -1.918 112.701 114.554 0.108 0.000 2.746 379 T HA -0.167 4.184 4.350 0.002 0.000 0.267 379 T C 1.374 176.105 174.700 0.052 0.000 1.039 379 T CA 0.717 62.868 62.100 0.085 0.000 1.142 379 T CB 0.053 68.980 68.868 0.098 0.000 0.866 379 T HN 0.305 nan 8.240 nan 0.000 0.444 380 K N 1.091 121.523 120.400 0.053 0.000 2.574 380 K HA 0.022 4.343 4.320 0.002 0.000 0.193 380 K C 0.064 176.676 176.600 0.020 0.000 1.035 380 K CA 0.166 56.473 56.287 0.034 0.000 0.982 380 K CB -0.089 32.434 32.500 0.037 0.000 0.795 380 K HN 0.215 nan 8.250 nan 0.000 0.491 381 K N 0.943 121.353 120.400 0.018 0.000 4.040 381 K HA -0.181 4.140 4.320 0.002 0.000 0.279 381 K C -0.508 176.091 176.600 -0.001 0.000 0.890 381 K CA 0.781 57.071 56.287 0.005 0.000 0.782 381 K CB -1.869 30.633 32.500 0.005 0.000 1.613 381 K HN 0.322 nan 8.250 nan 0.000 0.440 382 I N 1.866 122.434 120.570 -0.004 0.000 2.297 382 I HA 0.068 4.239 4.170 0.002 0.000 0.291 382 I C -0.981 175.128 176.117 -0.013 0.000 1.033 382 I CA -2.397 58.900 61.300 -0.005 0.000 1.253 382 I CB 1.083 39.083 38.000 -0.000 0.000 1.396 382 I HN 0.013 nan 8.210 nan 0.000 0.476 383 P HA -0.208 nan 4.420 nan 0.000 0.215 383 P C 1.070 178.363 177.300 -0.012 0.000 1.163 383 P CA 1.500 64.592 63.100 -0.013 0.000 0.894 383 P CB 0.241 31.936 31.700 -0.008 0.000 0.791 384 E N -0.672 119.525 120.200 -0.006 0.000 2.153 384 E HA -0.098 4.254 4.350 0.002 0.000 0.194 384 E C 0.697 177.298 176.600 0.002 0.000 0.988 384 E CA 0.090 56.489 56.400 0.000 0.000 0.811 384 E CB -1.019 28.683 29.700 0.004 0.000 0.746 384 E HN 0.081 nan 8.360 nan 0.000 0.466 385 L N 3.316 124.536 121.223 -0.005 0.000 2.747 385 L HA -0.032 4.309 4.340 0.002 0.000 0.286 385 L C -2.071 174.802 176.870 0.004 0.000 1.216 385 L CA -0.738 54.100 54.840 -0.002 0.000 0.930 385 L CB -0.216 41.823 42.059 -0.034 0.000 1.216 385 L HN -0.043 nan 8.230 nan 0.000 0.486 386 P HA 0.090 nan 4.420 nan 0.000 0.272 386 P C 0.204 177.579 177.300 0.124 0.000 1.230 386 P CA -0.275 62.894 63.100 0.115 0.000 0.788 386 P CB 0.766 32.581 31.700 0.191 0.000 0.949 387 S N -0.342 115.421 115.700 0.105 0.000 2.428 387 S HA -0.076 4.395 4.470 0.002 0.000 0.230 387 S C 0.883 175.718 174.600 0.392 0.000 1.014 387 S CA 0.748 59.000 58.200 0.086 0.000 0.957 387 S CB -0.219 63.008 63.200 0.045 0.000 0.784 387 S HN 0.676 nan 8.310 nan 0.000 0.499 388 Q N -0.587 119.463 119.800 0.418 0.000 2.522 388 Q HA 0.589 4.930 4.340 0.002 0.000 0.285 388 Q C -1.296 174.904 176.000 0.333 0.000 0.982 388 Q CA -1.139 54.910 55.803 0.409 0.000 0.805 388 Q CB 1.157 29.979 28.738 0.140 0.000 1.457 388 Q HN 0.209 nan 8.270 nan 0.000 0.394 389 F N -1.742 118.245 119.950 0.062 0.000 2.631 389 F HA 0.741 5.270 4.527 0.002 0.000 0.328 389 F C 0.333 176.129 175.800 -0.006 0.000 1.067 389 F CA -1.061 56.943 58.000 0.006 0.000 0.969 389 F CB 0.854 39.824 39.000 -0.049 0.000 1.332 389 F HN 0.367 nan 8.300 nan 0.000 0.490 390 V N 1.392 121.396 119.914 0.151 0.000 2.446 390 V HA 0.247 4.368 4.120 0.002 0.000 0.244 390 V C 0.188 176.340 176.094 0.096 0.000 1.039 390 V CA 1.719 64.077 62.300 0.096 0.000 1.045 390 V CB -0.090 31.806 31.823 0.122 0.000 0.681 390 V HN 0.807 nan 8.190 nan 0.000 0.459 391 M N -1.651 118.086 119.600 0.229 0.000 2.490 391 M HA 0.351 4.832 4.480 0.002 0.000 0.286 391 M C 0.186 176.655 176.300 0.282 0.000 1.185 391 M CA -0.429 54.992 55.300 0.201 0.000 0.912 391 M CB 1.546 34.194 32.600 0.079 0.000 1.744 391 M HN -0.045 nan 8.290 nan 0.000 0.494 392 Q N 1.800 121.716 119.800 0.194 0.000 2.119 392 Q HA 0.170 4.511 4.340 0.002 0.000 0.201 392 Q C 1.083 177.073 176.000 -0.016 0.000 0.972 392 Q CA 2.394 58.214 55.803 0.028 0.000 0.847 392 Q CB -0.119 28.634 28.738 0.023 0.000 0.903 392 Q HN 1.123 nan 8.270 nan 0.000 0.433 393 G N 0.228 109.006 108.800 -0.036 0.000 2.634 393 G HA2 -0.351 3.610 3.960 0.002 0.000 0.309 393 G HA3 -0.351 3.610 3.960 0.002 0.000 0.309 393 G C 0.086 174.908 174.900 -0.131 0.000 1.265 393 G CA 0.449 45.413 45.100 -0.226 0.000 0.998 393 G HN 0.424 nan 8.290 nan 0.000 0.551 394 F N 2.597 122.534 119.950 -0.023 0.000 2.692 394 F HA 0.312 4.840 4.527 0.002 0.000 0.303 394 F C 1.136 176.776 175.800 -0.267 0.000 1.114 394 F CA -0.578 57.315 58.000 -0.179 0.000 1.361 394 F CB -0.261 38.552 39.000 -0.312 0.000 1.063 394 F HN 0.092 nan 8.300 nan 0.000 0.550 395 D N -0.124 120.292 120.400 0.026 0.000 2.414 395 D HA -0.005 4.636 4.640 0.002 0.000 0.242 395 D C 1.237 177.550 176.300 0.021 0.000 1.129 395 D CA 0.193 54.180 54.000 -0.021 0.000 0.885 395 D CB 0.624 41.396 40.800 -0.047 0.000 1.198 395 D HN 0.064 nan 8.370 nan 0.000 0.437 396 F N 0.390 120.368 119.950 0.046 0.000 2.234 396 F HA -0.108 4.420 4.527 0.002 0.000 0.299 396 F C 1.430 177.287 175.800 0.096 0.000 1.087 396 F CA 0.702 58.758 58.000 0.094 0.000 1.340 396 F CB 0.136 39.152 39.000 0.027 0.000 1.031 396 F HN 0.175 nan 8.300 nan 0.000 0.500 397 E N -0.155 120.159 120.200 0.190 0.000 2.390 397 E HA 0.399 4.750 4.350 0.002 0.000 0.261 397 E C 0.858 177.406 176.600 -0.086 0.000 1.076 397 E CA 0.665 57.100 56.400 0.058 0.000 0.905 397 E CB 0.121 29.809 29.700 -0.019 0.000 0.984 397 E HN 0.269 nan 8.360 nan 0.000 0.427 398 G N 0.902 109.662 108.800 -0.066 0.000 2.514 398 G HA2 -0.152 3.809 3.960 0.002 0.000 0.265 398 G HA3 -0.152 3.809 3.960 0.002 0.000 0.265 398 G C -0.558 174.345 174.900 0.004 0.000 1.150 398 G CA 0.119 45.064 45.100 -0.258 0.000 0.959 398 G HN 0.857 nan 8.290 nan 0.000 0.556 399 F N -2.733 117.288 119.950 0.118 0.000 2.725 399 F HA 0.685 5.213 4.527 0.002 0.000 0.309 399 F C -2.924 172.935 175.800 0.098 0.000 1.132 399 F CA -1.877 56.153 58.000 0.050 0.000 0.957 399 F CB 0.916 39.889 39.000 -0.044 0.000 1.286 399 F HN 0.559 nan 8.300 nan 0.000 0.440 400 P HA 0.310 nan 4.420 nan 0.000 0.275 400 P C -0.402 177.016 177.300 0.196 0.000 1.228 400 P CA 0.027 63.204 63.100 0.128 0.000 0.786 400 P CB 1.455 33.167 31.700 0.021 0.000 0.927 401 T N -0.934 113.697 114.554 0.128 0.000 2.841 401 T HA 0.310 4.661 4.350 0.002 0.000 0.276 401 T C 1.116 175.902 174.700 0.144 0.000 1.003 401 T CA -0.690 61.474 62.100 0.107 0.000 0.995 401 T CB 0.122 68.988 68.868 -0.004 0.000 1.260 401 T HN -0.042 nan 8.240 nan 0.000 0.581 402 L N 0.067 121.402 121.223 0.187 0.000 2.187 402 L HA 0.064 4.406 4.340 0.002 0.000 0.213 402 L C 2.580 179.591 176.870 0.235 0.000 1.100 402 L CA 1.603 56.607 54.840 0.274 0.000 0.765 402 L CB -1.416 40.843 42.059 0.333 0.000 0.904 402 L HN 0.795 nan 8.230 nan 0.000 0.437 403 M N -0.634 119.068 119.600 0.170 0.000 2.132 403 M HA -0.157 4.324 4.480 0.002 0.000 0.263 403 M C 1.828 178.101 176.300 -0.045 0.000 1.065 403 M CA 1.643 56.881 55.300 -0.104 0.000 1.122 403 M CB -0.596 31.969 32.600 -0.058 0.000 1.365 403 M HN 0.217 nan 8.290 nan 0.000 0.411 404 D N 0.231 120.646 120.400 0.026 0.000 2.123 404 D HA -0.143 4.498 4.640 0.002 0.000 0.196 404 D C 1.902 178.215 176.300 0.021 0.000 0.992 404 D CA 1.797 55.806 54.000 0.015 0.000 0.833 404 D CB -0.284 40.527 40.800 0.018 0.000 0.954 404 D HN 0.525 nan 8.370 nan 0.000 0.455 405 A N 1.081 123.969 122.820 0.112 0.000 1.902 405 A HA -0.163 4.159 4.320 0.002 0.000 0.217 405 A C 2.197 179.981 177.584 0.334 0.000 1.181 405 A CA 0.983 53.185 52.037 0.275 0.000 0.623 405 A CB -0.671 18.603 19.000 0.457 0.000 0.818 405 A HN 0.215 nan 8.150 nan 0.000 0.443 406 L N -0.112 121.225 121.223 0.189 0.000 2.056 406 L HA -0.076 4.265 4.340 0.002 0.000 0.207 406 L C 2.215 179.142 176.870 0.096 0.000 1.078 406 L CA 1.685 56.606 54.840 0.135 0.000 0.749 406 L CB -0.438 41.551 42.059 -0.117 0.000 0.901 406 L HN 0.428 nan 8.230 nan 0.000 0.433 407 I N -1.190 119.378 120.570 -0.005 0.000 2.226 407 I HA -0.283 3.888 4.170 0.002 0.000 0.245 407 I C 2.311 178.435 176.117 0.012 0.000 1.100 407 I CA 0.996 62.263 61.300 -0.055 0.000 1.374 407 I CB -0.384 37.526 38.000 -0.150 0.000 1.057 407 I HN 0.315 nan 8.210 nan 0.000 0.413 408 L N 0.225 121.458 121.223 0.016 0.000 2.046 408 L HA -0.253 4.088 4.340 0.002 0.000 0.208 408 L C 2.603 179.557 176.870 0.140 0.000 1.077 408 L CA 2.021 56.840 54.840 -0.034 0.000 0.747 408 L CB -1.015 40.817 42.059 -0.378 0.000 0.896 408 L HN 0.266 nan 8.230 nan 0.000 0.432 409 H N -0.136 119.115 119.070 0.301 0.000 2.387 409 H HA -0.108 4.449 4.556 0.002 0.000 0.299 409 H C 2.405 177.825 175.328 0.154 0.000 1.099 409 H CA 1.764 57.978 56.048 0.277 0.000 1.315 409 H CB 0.123 30.006 29.762 0.201 0.000 1.380 409 H HN 0.381 nan 8.280 nan 0.000 0.513 410 R N -0.133 120.494 120.500 0.212 0.000 2.092 410 R HA -0.111 4.230 4.340 0.002 0.000 0.231 410 R C 2.388 178.759 176.300 0.118 0.000 1.119 410 R CA 0.885 57.058 56.100 0.121 0.000 0.970 410 R CB -0.251 30.074 30.300 0.042 0.000 0.864 410 R HN 0.116 nan 8.270 nan 0.000 0.440 411 L N 0.887 122.181 121.223 0.118 0.000 2.056 411 L HA -0.137 4.204 4.340 0.002 0.000 0.207 411 L C 1.892 178.860 176.870 0.164 0.000 1.078 411 L CA 1.640 56.556 54.840 0.127 0.000 0.749 411 L CB -0.288 41.841 42.059 0.117 0.000 0.901 411 L HN 0.051 nan 8.230 nan 0.000 0.433 412 I N 0.023 120.712 120.570 0.199 0.000 2.179 412 I HA -0.262 3.909 4.170 0.002 0.000 0.242 412 I C 2.573 178.862 176.117 0.286 0.000 1.088 412 I CA 1.598 63.048 61.300 0.249 0.000 1.357 412 I CB -1.447 36.734 38.000 0.302 0.000 1.051 412 I HN 0.438 nan 8.210 nan 0.000 0.409 413 E N 1.187 121.541 120.200 0.257 0.000 2.097 413 E HA -0.217 4.134 4.350 0.002 0.000 0.196 413 E C 2.254 178.962 176.600 0.180 0.000 1.000 413 E CA 2.259 58.787 56.400 0.214 0.000 0.804 413 E CB -0.087 29.696 29.700 0.138 0.000 0.740 413 E HN 0.347 nan 8.360 nan 0.000 0.454 414 S N -0.695 115.088 115.700 0.138 0.000 2.382 414 S HA -0.121 4.351 4.470 0.002 0.000 0.228 414 S C 1.972 176.619 174.600 0.078 0.000 1.027 414 S CA 1.007 59.266 58.200 0.097 0.000 0.991 414 S CB -0.210 63.041 63.200 0.084 0.000 0.823 414 S HN 0.180 nan 8.310 nan 0.000 0.469 415 V N 0.559 120.518 119.914 0.075 0.000 2.287 415 V HA -0.225 3.896 4.120 0.002 0.000 0.248 415 V C 1.879 177.909 176.094 -0.107 0.000 1.053 415 V CA 1.756 64.035 62.300 -0.036 0.000 1.027 415 V CB -0.821 30.910 31.823 -0.153 0.000 0.646 415 V HN 0.507 nan 8.190 nan 0.000 0.447 416 Y N 0.181 120.476 120.300 -0.008 0.000 2.224 416 Y HA -0.191 4.360 4.550 0.002 0.000 0.289 416 Y C 2.567 178.451 175.900 -0.026 0.000 1.146 416 Y CA 1.733 59.817 58.100 -0.027 0.000 1.182 416 Y CB -0.195 38.254 38.460 -0.020 0.000 0.983 416 Y HN 0.149 nan 8.280 nan 0.000 0.524 417 K N -0.583 119.898 120.400 0.134 0.000 2.057 417 K HA -0.181 4.140 4.320 0.002 0.000 0.206 417 K C 2.520 179.137 176.600 0.028 0.000 1.050 417 K CA 1.344 57.674 56.287 0.071 0.000 0.935 417 K CB -0.335 32.201 32.500 0.059 0.000 0.715 417 K HN 0.122 nan 8.250 nan 0.000 0.439 418 S N 1.185 116.891 115.700 0.009 0.000 2.370 418 S HA -0.229 4.243 4.470 0.002 0.000 0.226 418 S C 1.796 176.371 174.600 -0.042 0.000 1.033 418 S CA 1.960 60.147 58.200 -0.022 0.000 1.011 418 S CB -0.329 62.846 63.200 -0.042 0.000 0.852 418 S HN 0.331 nan 8.310 nan 0.000 0.457 419 N N 0.763 119.430 118.700 -0.055 0.000 2.084 419 N HA -0.072 4.669 4.740 0.002 0.000 0.190 419 N C 1.968 177.446 175.510 -0.053 0.000 1.030 419 N CA 1.955 54.956 53.050 -0.082 0.000 0.849 419 N CB -0.425 37.995 38.487 -0.112 0.000 1.012 419 N HN 0.489 nan 8.380 nan 0.000 0.423 420 M N -0.397 119.196 119.600 -0.013 0.000 2.108 420 M HA -0.148 4.333 4.480 0.002 0.000 0.261 420 M C 1.540 177.831 176.300 -0.015 0.000 1.066 420 M CA 1.525 56.821 55.300 -0.006 0.000 1.107 420 M CB -0.090 32.521 32.600 0.017 0.000 1.356 420 M HN 0.319 nan 8.290 nan 0.000 0.406 421 M N -0.936 118.657 119.600 -0.012 0.000 2.447 421 M HA 0.123 4.604 4.480 0.002 0.000 0.264 421 M C 1.092 177.380 176.300 -0.020 0.000 1.095 421 M CA 0.835 56.128 55.300 -0.012 0.000 1.125 421 M CB 0.031 32.628 32.600 -0.005 0.000 1.389 421 M HN 0.548 nan 8.290 nan 0.000 0.459 422 G N 2.215 110.996 108.800 -0.031 0.000 2.272 422 G HA2 -0.218 3.743 3.960 0.002 0.000 0.280 422 G HA3 -0.218 3.743 3.960 0.002 0.000 0.280 422 G C -0.097 174.786 174.900 -0.029 0.000 1.067 422 G CA 0.322 45.400 45.100 -0.036 0.000 0.902 422 G HN 0.586 nan 8.290 nan 0.000 0.500 423 S N -1.752 113.931 115.700 -0.029 0.000 2.588 423 S HA 0.789 5.260 4.470 0.002 0.000 0.275 423 S C -0.293 174.288 174.600 -0.032 0.000 1.130 423 S CA -0.169 58.016 58.200 -0.025 0.000 0.855 423 S CB 1.994 65.186 63.200 -0.014 0.000 1.116 423 S HN 0.665 nan 8.310 nan 0.000 0.472 424 T N 2.555 117.089 114.554 -0.032 0.000 2.870 424 T HA 0.434 4.785 4.350 0.002 0.000 0.300 424 T C -0.614 174.073 174.700 -0.022 0.000 0.989 424 T CA -0.044 62.032 62.100 -0.040 0.000 1.139 424 T CB -0.059 68.788 68.868 -0.035 0.000 0.920 424 T HN 0.409 nan 8.240 nan 0.000 0.537 425 L N 3.716 124.926 121.223 -0.022 0.000 2.334 425 L HA 0.438 4.779 4.340 0.002 0.000 0.276 425 L C 0.227 177.105 176.870 0.014 0.000 1.014 425 L CA -0.868 53.972 54.840 0.000 0.000 0.815 425 L CB 1.552 43.615 42.059 0.005 0.000 1.268 425 L HN 0.540 nan 8.230 nan 0.000 0.428 426 N N 1.937 120.650 118.700 0.022 0.000 2.401 426 N HA 0.167 4.908 4.740 0.002 0.000 0.255 426 N C 0.206 175.731 175.510 0.025 0.000 1.110 426 N CA -0.080 52.988 53.050 0.030 0.000 0.949 426 N CB 0.931 39.436 38.487 0.030 0.000 1.110 426 N HN 0.400 nan 8.380 nan 0.000 0.490 427 V N 1.242 121.180 119.914 0.040 0.000 3.176 427 V HA 0.181 4.303 4.120 0.002 0.000 0.332 427 V C 1.492 177.578 176.094 -0.014 0.000 1.414 427 V CA 0.361 62.674 62.300 0.023 0.000 1.133 427 V CB -0.653 31.218 31.823 0.079 0.000 1.088 427 V HN 0.577 nan 8.190 nan 0.000 0.473 428 S N 1.091 116.782 115.700 -0.016 0.000 2.419 428 S HA -0.156 4.315 4.470 0.002 0.000 0.235 428 S C 1.343 175.826 174.600 -0.195 0.000 1.019 428 S CA 1.737 59.924 58.200 -0.021 0.000 0.982 428 S CB -0.726 62.489 63.200 0.025 0.000 0.789 428 S HN 0.700 nan 8.310 nan 0.000 0.490 429 N N 1.535 119.978 118.700 -0.428 0.000 2.230 429 N HA 0.252 4.993 4.740 0.002 0.000 0.202 429 N C 1.424 176.366 175.510 -0.948 0.000 1.119 429 N CA 0.590 53.011 53.050 -1.049 0.000 0.851 429 N CB 0.054 37.536 38.487 -1.676 0.000 0.990 429 N HN 0.750 nan 8.380 nan 0.000 0.497 430 I N -0.972 119.299 120.570 -0.499 0.000 2.676 430 I HA -0.081 4.090 4.170 0.002 0.000 0.259 430 I C 2.023 177.901 176.117 -0.399 0.000 1.194 430 I CA 0.849 61.945 61.300 -0.340 0.000 1.473 430 I CB -0.307 37.592 38.000 -0.167 0.000 1.096 430 I HN -0.081 nan 8.210 nan 0.000 0.443 431 S N 0.997 116.364 115.700 -0.556 0.000 2.496 431 S HA -0.106 4.365 4.470 0.002 0.000 0.224 431 S C 1.580 176.007 174.600 -0.289 0.000 0.996 431 S CA 0.839 58.692 58.200 -0.578 0.000 0.927 431 S CB -0.651 61.948 63.200 -1.002 0.000 0.774 431 S HN 0.858 nan 8.310 nan 0.000 0.524 432 H N -2.856 116.095 119.070 -0.199 0.000 3.583 432 H HA 0.408 4.965 4.556 0.002 0.000 0.251 432 H C -0.351 175.020 175.328 0.070 0.000 1.060 432 H CA -0.779 55.226 56.048 -0.072 0.000 1.159 432 H CB -0.581 29.153 29.762 -0.048 0.000 1.496 432 H HN 0.201 nan 8.280 nan 0.000 0.540 433 Y N 3.044 123.270 120.300 -0.123 0.000 2.597 433 Y HA 0.314 4.865 4.550 0.002 0.000 0.336 433 Y C 0.643 176.533 175.900 -0.016 0.000 1.216 433 Y CA -0.314 57.778 58.100 -0.013 0.000 1.463 433 Y CB 0.617 39.035 38.460 -0.070 0.000 1.303 433 Y HN 0.414 nan 8.280 nan 0.000 0.576 434 S N 3.934 119.736 115.700 0.171 0.000 2.707 434 S HA 0.574 5.045 4.470 0.002 0.000 0.303 434 S C -0.811 173.812 174.600 0.038 0.000 1.132 434 S CA -0.855 57.395 58.200 0.082 0.000 1.046 434 S CB 1.359 64.606 63.200 0.079 0.000 1.004 434 S HN 0.641 nan 8.310 nan 0.000 0.483 435 L N 0.000 121.238 121.223 0.026 0.000 2.949 435 L HA 0.000 4.341 4.340 0.002 0.000 0.249 435 L CA 0.000 54.862 54.840 0.037 0.000 0.813 435 L CB 0.000 42.090 42.059 0.051 0.000 0.961 435 L HN 0.000 nan 8.230 nan 0.000 0.502