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_B 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 SCSFKGGXXX KKFTKNLVID IHGTKRDLKL EGDXXXXEIS DATA SEQUENCE NLVLYYSXXX XXXXXXXXXX XXXXXXGYDA GKEIMEVYHL RNYNAIVGNI DATA SEQUENCE HRLYQSISDF HFNTKKIPEL PSQFVMQGFD FEGFPTLMDA LILHRLIESV DATA SEQUENCE YKSNMMGSTL NVSNISHY 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 0.000 177.780 177.584 0.326 0.000 1.274 16 A CA 0.000 52.147 52.037 0.183 0.000 0.836 16 A CB 0.000 18.965 19.000 -0.057 0.000 0.831 17 P HA 0.270 nan 4.420 nan 0.000 0.262 17 P C -0.481 176.912 177.300 0.155 0.000 1.182 17 P CA 0.702 63.901 63.100 0.164 0.000 0.761 17 P CB 0.097 31.858 31.700 0.102 0.000 0.795 18 I N 4.092 124.686 120.570 0.040 0.000 2.436 18 I HA 0.069 4.239 4.170 -0.000 0.000 0.289 18 I C 1.149 177.346 176.117 0.134 0.000 1.083 18 I CA -0.016 61.256 61.300 -0.047 0.000 1.372 18 I CB 0.115 37.888 38.000 -0.377 0.000 1.408 18 I HN 0.157 nan 8.210 nan 0.000 0.516 19 R N 5.542 126.118 120.500 0.127 0.000 2.267 19 R HA 0.424 4.764 4.340 -0.000 0.000 0.319 19 R C -0.906 175.496 176.300 0.169 0.000 1.067 19 R CA -0.416 55.771 56.100 0.146 0.000 0.936 19 R CB 0.955 31.314 30.300 0.098 0.000 1.006 19 R HN 0.377 nan 8.270 nan 0.000 0.452 20 V N 2.407 122.451 119.914 0.218 0.000 2.448 20 V HA 0.447 4.567 4.120 -0.000 0.000 0.295 20 V C 0.554 176.783 176.094 0.224 0.000 1.025 20 V CA -0.867 61.580 62.300 0.246 0.000 0.859 20 V CB 1.876 33.911 31.823 0.355 0.000 0.988 20 V HN 0.928 nan 8.190 nan 0.000 0.431 21 G N 3.154 112.049 108.800 0.158 0.000 2.335 21 G HA2 0.623 4.583 3.960 -0.000 0.000 0.316 21 G HA3 0.623 4.583 3.960 -0.000 0.000 0.316 21 G C -1.407 173.766 174.900 0.456 0.000 1.129 21 G CA -0.252 44.981 45.100 0.222 0.000 0.899 21 G HN 0.439 nan 8.290 nan 0.000 0.448 22 F N 2.680 122.869 119.950 0.399 0.000 2.467 22 F HA 0.499 5.025 4.527 -0.000 0.000 0.336 22 F C -0.196 175.578 175.800 -0.043 0.000 1.123 22 F CA -0.648 57.435 58.000 0.138 0.000 0.964 22 F CB 2.443 41.465 39.000 0.037 0.000 1.136 22 F HN 0.272 nan 8.300 nan 0.000 0.447 23 V N 4.624 124.457 119.914 -0.136 0.000 2.334 23 V HA 0.615 4.735 4.120 -0.000 0.000 0.281 23 V C 0.402 176.445 176.094 -0.084 0.000 1.016 23 V CA 0.078 62.282 62.300 -0.160 0.000 0.832 23 V CB 0.771 32.471 31.823 -0.204 0.000 0.999 23 V HN 1.021 nan 8.190 nan 0.000 0.439 24 G N 4.339 113.122 108.800 -0.028 0.000 2.159 24 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.170 24 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.170 24 G C -0.517 174.326 174.900 -0.096 0.000 1.007 24 G CA -0.128 44.916 45.100 -0.092 0.000 0.672 24 G HN 0.705 nan 8.290 nan 0.000 0.507 25 L N 1.543 122.759 121.223 -0.012 0.000 2.265 25 L HA 0.827 5.167 4.340 -0.000 0.000 0.288 25 L C -0.488 176.245 176.870 -0.227 0.000 1.058 25 L CA -1.188 53.496 54.840 -0.260 0.000 0.809 25 L CB 1.277 42.998 42.059 -0.564 0.000 1.179 25 L HN 0.166 nan 8.230 nan 0.000 0.429 26 N N 3.573 122.134 118.700 -0.233 0.000 2.480 26 N HA 0.396 5.136 4.740 -0.000 0.000 0.289 26 N C 0.345 175.742 175.510 -0.189 0.000 1.073 26 N CA 0.160 53.101 53.050 -0.182 0.000 0.885 26 N CB 2.020 40.429 38.487 -0.130 0.000 1.421 26 N HN 0.704 nan 8.380 nan 0.000 0.503 27 A N 2.832 125.528 122.820 -0.207 0.000 2.076 27 A HA 0.040 4.360 4.320 -0.000 0.000 0.220 27 A C 1.592 179.094 177.584 -0.136 0.000 1.160 27 A CA 1.966 53.872 52.037 -0.218 0.000 0.653 27 A CB -0.214 18.653 19.000 -0.222 0.000 0.801 27 A HN 0.697 nan 8.150 nan 0.000 0.455 28 A N -2.016 120.743 122.820 -0.101 0.000 2.229 28 A HA 0.440 4.760 4.320 -0.000 0.000 0.211 28 A C 0.826 178.386 177.584 -0.040 0.000 1.193 28 A CA 0.689 52.689 52.037 -0.063 0.000 0.879 28 A CB 0.208 19.175 19.000 -0.055 0.000 0.911 28 A HN 0.368 nan 8.150 nan 0.000 0.492 29 K N -1.853 118.521 120.400 -0.044 0.000 2.556 29 K HA 0.508 4.828 4.320 -0.000 0.000 0.274 29 K C -0.221 176.382 176.600 0.005 0.000 0.966 29 K CA 0.047 56.330 56.287 -0.007 0.000 0.865 29 K CB 1.688 34.185 32.500 -0.004 0.000 1.444 29 K HN 1.026 nan 8.250 nan 0.000 0.433 30 G N 1.584 110.437 108.800 0.088 0.000 2.655 30 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.680 30 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.680 30 G C -0.484 174.562 174.900 0.243 0.000 1.302 30 G CA 0.120 45.332 45.100 0.186 0.000 0.872 30 G HN 0.964 nan 8.290 nan 0.000 0.540 31 W N -1.394 119.931 121.300 0.043 0.000 3.058 31 W HA 0.645 5.305 4.660 -0.000 0.000 0.306 31 W C 1.899 178.491 176.519 0.122 0.000 1.188 31 W CA 1.148 58.537 57.345 0.073 0.000 1.651 31 W CB -0.107 29.404 29.460 0.085 0.000 1.051 31 W HN 1.093 nan 8.180 nan 0.000 0.592 32 A N 1.627 124.095 122.820 -0.586 0.000 1.933 32 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 32 A C 1.956 179.459 177.584 -0.134 0.000 1.175 32 A CA 1.838 53.658 52.037 -0.362 0.000 0.628 32 A CB -0.747 17.997 19.000 -0.427 0.000 0.814 32 A HN 0.386 nan 8.150 nan 0.000 0.444 33 I N -0.493 119.989 120.570 -0.147 0.000 2.454 33 I HA -0.164 4.006 4.170 -0.000 0.000 0.254 33 I C 1.822 177.976 176.117 0.062 0.000 1.156 33 I CA 1.608 62.855 61.300 -0.087 0.000 1.433 33 I CB -0.135 37.784 38.000 -0.136 0.000 1.082 33 I HN 0.248 nan 8.210 nan 0.000 0.432 34 K N -1.057 119.395 120.400 0.087 0.000 2.356 34 K HA 0.095 4.414 4.320 -0.000 0.000 0.195 34 K C 1.499 178.173 176.600 0.123 0.000 1.037 34 K CA 1.163 57.521 56.287 0.119 0.000 1.014 34 K CB 0.222 32.808 32.500 0.143 0.000 0.815 34 K HN 0.522 nan 8.250 nan 0.000 0.507 35 T N -2.933 111.707 114.554 0.145 0.000 3.361 35 T HA 0.068 4.418 4.350 -0.000 0.000 0.241 35 T C 1.696 176.426 174.700 0.049 0.000 0.998 35 T CA -0.231 61.940 62.100 0.118 0.000 1.215 35 T CB -0.388 68.599 68.868 0.199 0.000 1.196 35 T HN 0.017 nan 8.240 nan 0.000 0.376 36 H N -0.118 118.987 119.070 0.059 0.000 2.319 36 H HA -0.035 4.520 4.556 -0.000 0.000 0.299 36 H C 2.123 177.354 175.328 -0.161 0.000 1.092 36 H CA 2.131 58.187 56.048 0.013 0.000 1.302 36 H CB -0.254 29.617 29.762 0.182 0.000 1.373 36 H HN 0.480 nan 8.280 nan 0.000 0.497 37 Y N 1.924 122.153 120.300 -0.119 0.000 2.089 37 Y HA -0.140 4.409 4.550 -0.000 0.000 0.282 37 Y C -0.612 175.202 175.900 -0.144 0.000 1.139 37 Y CA 1.262 59.246 58.100 -0.193 0.000 1.123 37 Y CB -1.012 37.328 38.460 -0.200 0.000 0.980 37 Y HN 0.112 nan 8.280 nan 0.000 0.493 38 P HA -0.287 nan 4.420 nan 0.000 0.216 38 P C 1.373 178.523 177.300 -0.251 0.000 1.154 38 P CA 2.650 65.572 63.100 -0.297 0.000 0.865 38 P CB -0.363 31.276 31.700 -0.102 0.000 0.789 39 A N -0.519 122.186 122.820 -0.192 0.000 1.865 39 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 39 A C 2.222 179.619 177.584 -0.311 0.000 1.191 39 A CA 1.776 53.731 52.037 -0.137 0.000 0.623 39 A CB -1.671 17.130 19.000 -0.332 0.000 0.826 39 A HN 0.121 nan 8.150 nan 0.000 0.444 40 I N -0.730 119.526 120.570 -0.523 0.000 2.361 40 I HA -0.214 3.956 4.170 -0.000 0.000 0.251 40 I C 2.377 178.371 176.117 -0.205 0.000 1.133 40 I CA 0.921 61.992 61.300 -0.380 0.000 1.413 40 I CB -0.309 37.502 38.000 -0.314 0.000 1.073 40 I HN 0.349 nan 8.210 nan 0.000 0.424 41 L N 0.659 121.663 121.223 -0.365 0.000 2.093 41 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 41 L C 2.447 179.236 176.870 -0.136 0.000 1.085 41 L CA 1.862 56.500 54.840 -0.337 0.000 0.755 41 L CB -0.673 41.012 42.059 -0.623 0.000 0.904 41 L HN 0.209 nan 8.230 nan 0.000 0.435 42 Q N -0.999 118.751 119.800 -0.083 0.000 2.187 42 Q HA 0.000 4.340 4.340 -0.000 0.000 0.199 42 Q C 0.975 177.030 176.000 0.091 0.000 0.957 42 Q CA 0.798 56.616 55.803 0.025 0.000 0.857 42 Q CB 0.095 28.889 28.738 0.093 0.000 0.929 42 Q HN 0.518 nan 8.270 nan 0.000 0.453 43 L N 1.112 122.402 121.223 0.112 0.000 3.036 43 L HA 0.180 4.520 4.340 -0.000 0.000 0.237 43 L C 1.383 178.365 176.870 0.186 0.000 1.319 43 L CA -0.226 54.724 54.840 0.182 0.000 1.112 43 L CB 0.224 42.465 42.059 0.304 0.000 1.480 43 L HN 0.163 nan 8.230 nan 0.000 0.506 44 S N -2.075 113.686 115.700 0.102 0.000 2.420 44 S HA -0.209 4.261 4.470 -0.000 0.000 0.237 44 S C 1.964 176.618 174.600 0.090 0.000 1.023 44 S CA 1.593 59.847 58.200 0.090 0.000 0.991 44 S CB -0.212 63.016 63.200 0.047 0.000 0.792 44 S HN 0.522 nan 8.310 nan 0.000 0.488 45 S N 2.279 118.018 115.700 0.065 0.000 2.335 45 S HA -0.075 4.395 4.470 -0.000 0.000 0.217 45 S C 2.044 176.648 174.600 0.007 0.000 1.032 45 S CA 1.264 59.473 58.200 0.015 0.000 0.985 45 S CB -0.479 62.704 63.200 -0.029 0.000 0.896 45 S HN 0.572 nan 8.310 nan 0.000 0.445 46 Q N -0.311 119.499 119.800 0.017 0.000 2.297 46 Q HA 0.225 4.565 4.340 -0.000 0.000 0.204 46 Q C -0.479 175.324 176.000 -0.329 0.000 0.962 46 Q CA 0.735 56.502 55.803 -0.059 0.000 0.879 46 Q CB 0.031 28.741 28.738 -0.048 0.000 0.947 46 Q HN 0.440 nan 8.270 nan 0.000 0.462 47 F N -0.140 119.908 119.950 0.162 0.000 2.578 47 F HA 0.494 5.020 4.527 -0.000 0.000 0.311 47 F C -0.279 175.587 175.800 0.110 0.000 1.094 47 F CA -1.139 56.946 58.000 0.140 0.000 0.923 47 F CB 1.924 41.008 39.000 0.140 0.000 1.230 47 F HN -0.310 nan 8.300 nan 0.000 0.450 48 Q N 3.004 122.989 119.800 0.308 0.000 2.289 48 Q HA 0.459 4.799 4.340 -0.000 0.000 0.270 48 Q C -0.853 175.279 176.000 0.219 0.000 1.038 48 Q CA -0.488 55.444 55.803 0.216 0.000 0.812 48 Q CB 3.261 32.092 28.738 0.154 0.000 1.300 48 Q HN 0.675 nan 8.270 nan 0.000 0.427 49 I N 2.619 123.307 120.570 0.196 0.000 2.329 49 I HA 0.037 4.206 4.170 -0.000 0.000 0.295 49 I C 1.417 177.640 176.117 0.176 0.000 1.109 49 I CA 0.310 61.730 61.300 0.201 0.000 1.297 49 I CB 0.587 38.691 38.000 0.174 0.000 1.433 49 I HN 0.644 nan 8.210 nan 0.000 0.509 50 T N 1.794 116.455 114.554 0.179 0.000 3.022 50 T HA 0.457 4.807 4.350 -0.000 0.000 0.250 50 T C 0.462 175.295 174.700 0.222 0.000 1.060 50 T CA -0.072 62.127 62.100 0.166 0.000 1.013 50 T CB 0.456 69.403 68.868 0.132 0.000 0.982 50 T HN 0.525 nan 8.240 nan 0.000 0.508 51 A N 0.366 123.335 122.820 0.249 0.000 2.587 51 A HA 0.837 5.156 4.320 -0.000 0.000 0.293 51 A C -1.984 175.896 177.584 0.495 0.000 1.087 51 A CA -0.830 51.429 52.037 0.370 0.000 0.692 51 A CB 1.723 20.736 19.000 0.021 0.000 1.291 51 A HN 0.316 nan 8.150 nan 0.000 0.407 52 L N 0.559 122.164 121.223 0.636 0.000 2.549 52 L HA 0.678 5.018 4.340 -0.000 0.000 0.259 52 L C -1.644 175.437 176.870 0.351 0.000 0.934 52 L CA -0.098 55.005 54.840 0.438 0.000 0.865 52 L CB 2.163 44.364 42.059 0.236 0.000 1.352 52 L HN 0.887 nan 8.230 nan 0.000 0.410 53 Y N 2.879 123.063 120.300 -0.193 0.000 2.504 53 Y HA 0.821 5.370 4.550 -0.000 0.000 0.344 53 Y C -1.000 174.745 175.900 -0.258 0.000 1.023 53 Y CA -0.135 57.777 58.100 -0.313 0.000 1.020 53 Y CB 2.217 40.198 38.460 -0.799 0.000 1.282 53 Y HN 0.699 nan 8.280 nan 0.000 0.454 54 S N 4.066 119.016 115.700 -1.251 0.000 2.587 54 S HA 0.514 4.983 4.470 -0.000 0.000 0.269 54 S C -2.893 171.072 174.600 -1.059 0.000 1.154 54 S CA -1.254 56.289 58.200 -1.095 0.000 0.824 54 S CB 1.970 64.891 63.200 -0.464 0.000 1.118 54 S HN 0.368 nan 8.310 nan 0.000 0.462 55 P HA -0.070 nan 4.420 nan 0.000 0.212 55 P C -0.164 177.012 177.300 -0.206 0.000 1.178 55 P CA 1.270 64.198 63.100 -0.287 0.000 0.915 55 P CB 0.014 31.623 31.700 -0.152 0.000 0.788 56 K N 0.731 121.023 120.400 -0.180 0.000 2.166 56 K HA 0.089 4.409 4.320 -0.000 0.000 0.273 56 K C 1.309 177.828 176.600 -0.135 0.000 1.095 56 K CA 0.076 56.289 56.287 -0.124 0.000 0.985 56 K CB -0.799 31.642 32.500 -0.098 0.000 1.172 56 K HN 0.251 nan 8.250 nan 0.000 0.401 57 I N 1.432 121.939 120.570 -0.105 0.000 2.502 57 I HA -0.367 3.803 4.170 -0.000 0.000 0.258 57 I C 1.397 177.478 176.117 -0.061 0.000 1.172 57 I CA 1.115 62.370 61.300 -0.075 0.000 1.430 57 I CB -0.135 37.853 38.000 -0.021 0.000 1.086 57 I HN 0.445 nan 8.210 nan 0.000 0.440 58 E N 1.024 121.187 120.200 -0.061 0.000 2.012 58 E HA -0.209 4.140 4.350 -0.000 0.000 0.197 58 E C 2.267 178.831 176.600 -0.061 0.000 1.007 58 E CA 2.341 58.709 56.400 -0.052 0.000 0.816 58 E CB -0.780 28.891 29.700 -0.048 0.000 0.762 58 E HN 0.540 nan 8.360 nan 0.000 0.451 59 T N -0.571 113.937 114.554 -0.076 0.000 2.778 59 T HA -0.193 4.157 4.350 -0.000 0.000 0.269 59 T C 2.031 176.678 174.700 -0.089 0.000 1.050 59 T CA 1.450 63.499 62.100 -0.084 0.000 1.137 59 T CB -0.496 68.315 68.868 -0.096 0.000 0.860 59 T HN -0.010 nan 8.240 nan 0.000 0.468 60 S N 1.922 117.569 115.700 -0.089 0.000 2.343 60 S HA 0.000 4.470 4.470 -0.000 0.000 0.219 60 S C 2.023 176.600 174.600 -0.037 0.000 1.033 60 S CA 1.297 59.460 58.200 -0.062 0.000 1.014 60 S CB -0.570 62.605 63.200 -0.040 0.000 0.915 60 S HN 0.462 nan 8.310 nan 0.000 0.435 61 I N 2.004 122.556 120.570 -0.031 0.000 2.163 61 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 61 I C 2.743 178.838 176.117 -0.037 0.000 1.085 61 I CA 1.186 62.471 61.300 -0.025 0.000 1.347 61 I CB -0.572 37.413 38.000 -0.025 0.000 1.044 61 I HN 0.288 nan 8.210 nan 0.000 0.408 62 A N 0.182 122.974 122.820 -0.048 0.000 1.873 62 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 62 A C 2.393 179.936 177.584 -0.068 0.000 1.193 62 A CA 2.775 54.780 52.037 -0.054 0.000 0.629 62 A CB -1.268 17.697 19.000 -0.058 0.000 0.826 62 A HN 0.410 nan 8.150 nan 0.000 0.447 63 T N 0.318 114.821 114.554 -0.085 0.000 2.746 63 T HA -0.080 4.269 4.350 -0.000 0.000 0.267 63 T C 1.756 176.392 174.700 -0.107 0.000 1.039 63 T CA 1.499 63.526 62.100 -0.121 0.000 1.142 63 T CB -0.446 68.332 68.868 -0.150 0.000 0.866 63 T HN 0.444 nan 8.240 nan 0.000 0.444 64 I N 0.768 121.300 120.570 -0.063 0.000 2.454 64 I HA -0.197 3.973 4.170 -0.000 0.000 0.254 64 I C 2.694 178.792 176.117 -0.031 0.000 1.156 64 I CA 1.283 62.563 61.300 -0.033 0.000 1.433 64 I CB -0.341 37.660 38.000 0.002 0.000 1.082 64 I HN 0.313 nan 8.210 nan 0.000 0.432 65 Q N 1.032 120.810 119.800 -0.038 0.000 2.061 65 Q HA -0.138 4.202 4.340 -0.000 0.000 0.195 65 Q C 2.389 178.365 176.000 -0.039 0.000 0.967 65 Q CA 0.760 56.545 55.803 -0.030 0.000 0.829 65 Q CB 0.043 28.764 28.738 -0.028 0.000 0.900 65 Q HN 0.255 nan 8.270 nan 0.000 0.450 66 R N -0.090 120.375 120.500 -0.058 0.000 2.249 66 R HA -0.079 4.260 4.340 -0.000 0.000 0.230 66 R C 1.295 177.549 176.300 -0.077 0.000 1.121 66 R CA 0.949 57.009 56.100 -0.066 0.000 0.997 66 R CB 0.073 30.324 30.300 -0.082 0.000 0.867 66 R HN 0.315 nan 8.270 nan 0.000 0.465 67 L N -0.101 121.067 121.223 -0.091 0.000 2.731 67 L HA 0.181 4.520 4.340 -0.000 0.000 0.240 67 L C 0.010 176.878 176.870 -0.003 0.000 1.120 67 L CA -0.216 54.571 54.840 -0.088 0.000 0.913 67 L CB 0.508 42.427 42.059 -0.234 0.000 1.213 67 L HN 0.049 nan 8.230 nan 0.000 0.515 68 K N 1.238 121.635 120.400 -0.005 0.000 3.125 68 K HA -0.141 4.179 4.320 -0.000 0.000 0.268 68 K C -0.312 176.309 176.600 0.035 0.000 1.078 68 K CA 0.586 56.883 56.287 0.018 0.000 0.775 68 K CB -2.155 30.361 32.500 0.028 0.000 1.253 68 K HN 0.328 nan 8.250 nan 0.000 0.486 69 L N 1.233 122.473 121.223 0.029 0.000 2.399 69 L HA 0.091 4.431 4.340 -0.000 0.000 0.257 69 L C 1.635 178.535 176.870 0.050 0.000 1.236 69 L CA -0.057 54.814 54.840 0.051 0.000 1.144 69 L CB 0.238 42.326 42.059 0.048 0.000 1.379 69 L HN 0.201 nan 8.230 nan 0.000 0.414 70 S N -0.798 114.931 115.700 0.047 0.000 2.603 70 S HA -0.037 4.433 4.470 -0.000 0.000 0.229 70 S C 1.026 175.654 174.600 0.048 0.000 0.972 70 S CA 0.317 58.541 58.200 0.040 0.000 0.935 70 S CB -0.256 62.964 63.200 0.033 0.000 0.769 70 S HN 0.700 nan 8.310 nan 0.000 0.536 71 N N 0.594 119.333 118.700 0.065 0.000 2.227 71 N HA 0.278 5.017 4.740 -0.000 0.000 0.196 71 N C 0.059 175.627 175.510 0.097 0.000 1.142 71 N CA 0.189 53.285 53.050 0.076 0.000 0.887 71 N CB 0.662 39.200 38.487 0.085 0.000 1.022 71 N HN 0.434 nan 8.380 nan 0.000 0.500 72 A N 1.672 124.552 122.820 0.100 0.000 2.328 72 A HA 0.417 4.736 4.320 -0.000 0.000 0.284 72 A C 0.349 178.004 177.584 0.118 0.000 1.160 72 A CA -0.183 51.935 52.037 0.135 0.000 0.818 72 A CB 0.274 19.352 19.000 0.130 0.000 1.087 72 A HN 0.133 nan 8.150 nan 0.000 0.504 73 T N -0.127 114.525 114.554 0.164 0.000 2.823 73 T HA 0.682 5.031 4.350 -0.000 0.000 0.279 73 T C -0.130 174.664 174.700 0.156 0.000 0.998 73 T CA -0.094 62.047 62.100 0.067 0.000 0.994 73 T CB 1.644 70.460 68.868 -0.087 0.000 0.960 73 T HN 1.284 nan 8.240 nan 0.000 0.448 74 A N 3.448 126.308 122.820 0.068 0.000 2.343 74 A HA 0.596 4.916 4.320 -0.000 0.000 0.305 74 A C -0.278 177.387 177.584 0.133 0.000 1.308 74 A CA -0.708 51.422 52.037 0.155 0.000 0.949 74 A CB -0.771 18.269 19.000 0.068 0.000 1.148 74 A HN 0.724 nan 8.150 nan 0.000 0.545 75 F N 3.550 123.626 119.950 0.210 0.000 2.429 75 F HA 0.327 4.854 4.527 -0.000 0.000 0.348 75 F C -1.264 174.675 175.800 0.232 0.000 1.109 75 F CA -1.282 56.848 58.000 0.216 0.000 1.232 75 F CB 0.727 39.908 39.000 0.301 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 0.018 177.481 177.300 0.272 0.000 1.154 76 P CA 0.924 64.143 63.100 0.199 0.000 0.841 76 P CB 0.127 31.881 31.700 0.090 0.000 0.790 77 T N -3.668 110.996 114.554 0.185 0.000 2.930 77 T HA 0.372 4.722 4.350 -0.000 0.000 0.290 77 T C 0.685 175.164 174.700 -0.368 0.000 1.052 77 T CA -0.791 61.315 62.100 0.010 0.000 1.017 77 T CB 1.101 69.920 68.868 -0.083 0.000 1.137 77 T HN -0.201 nan 8.240 nan 0.000 0.511 78 L N 0.787 121.614 121.223 -0.661 0.000 2.083 78 L HA 0.075 4.415 4.340 -0.000 0.000 0.209 78 L C 2.568 179.118 176.870 -0.534 0.000 1.083 78 L CA 2.076 56.411 54.840 -0.841 0.000 0.752 78 L CB -0.943 40.810 42.059 -0.511 0.000 0.899 78 L HN 0.995 nan 8.230 nan 0.000 0.433 79 E N -0.788 118.977 120.200 -0.725 0.000 2.031 79 E HA -0.242 4.107 4.350 -0.000 0.000 0.193 79 E C 2.168 178.492 176.600 -0.459 0.000 0.994 79 E CA 1.741 57.474 56.400 -1.111 0.000 0.800 79 E CB -0.172 28.814 29.700 -1.189 0.000 0.752 79 E HN 0.691 nan 8.360 nan 0.000 0.447 80 S N 0.349 115.923 115.700 -0.210 0.000 2.353 80 S HA -0.240 4.229 4.470 -0.000 0.000 0.222 80 S C 1.957 176.558 174.600 0.001 0.000 1.035 80 S CA 1.189 59.422 58.200 0.056 0.000 1.025 80 S CB -1.030 62.328 63.200 0.263 0.000 0.902 80 S HN 0.459 nan 8.310 nan 0.000 0.440 81 F N 3.299 123.062 119.950 -0.312 0.000 2.043 81 F HA -0.145 4.382 4.527 -0.000 0.000 0.297 81 F C 2.617 178.077 175.800 -0.568 0.000 1.118 81 F CA 1.596 59.126 58.000 -0.783 0.000 1.202 81 F CB -0.979 37.690 39.000 -0.552 0.000 0.965 81 F HN 0.292 nan 8.300 nan 0.000 0.482 82 A N -1.109 121.571 122.820 -0.234 0.000 2.015 82 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 82 A C 2.252 179.733 177.584 -0.172 0.000 1.163 82 A CA 1.705 53.638 52.037 -0.174 0.000 0.646 82 A CB -0.977 18.070 19.000 0.078 0.000 0.806 82 A HN 0.452 nan 8.150 nan 0.000 0.448 83 S N -0.236 115.377 115.700 -0.144 0.000 2.414 83 S HA 0.021 4.491 4.470 -0.000 0.000 0.227 83 S C 1.272 175.812 174.600 -0.100 0.000 1.022 83 S CA 0.544 58.703 58.200 -0.069 0.000 0.958 83 S CB -0.309 62.877 63.200 -0.023 0.000 0.797 83 S HN 0.593 nan 8.310 nan 0.000 0.493 84 S N 1.969 117.564 115.700 -0.174 0.000 2.553 84 S HA -0.026 4.444 4.470 -0.000 0.000 0.293 84 S C 1.085 175.616 174.600 -0.116 0.000 1.296 84 S CA 0.300 58.434 58.200 -0.111 0.000 1.046 84 S CB 0.387 63.429 63.200 -0.263 0.000 0.810 84 S HN 0.477 nan 8.310 nan 0.000 0.505 85 S N 1.525 117.204 115.700 -0.035 0.000 2.539 85 S HA 0.070 4.540 4.470 -0.000 0.000 0.221 85 S C 1.288 175.878 174.600 -0.017 0.000 0.987 85 S CA 0.274 58.453 58.200 -0.033 0.000 0.929 85 S CB -0.156 63.038 63.200 -0.009 0.000 0.832 85 S HN 0.897 nan 8.310 nan 0.000 0.492 86 T N 0.248 114.800 114.554 -0.004 0.000 3.148 86 T HA 0.382 4.732 4.350 -0.000 0.000 0.253 86 T C 0.368 175.063 174.700 -0.008 0.000 1.134 86 T CA -0.148 61.968 62.100 0.026 0.000 1.051 86 T CB -0.670 68.254 68.868 0.092 0.000 0.959 86 T HN 0.446 nan 8.240 nan 0.000 0.525 87 I N 1.537 122.061 120.570 -0.077 0.000 2.406 87 I HA 0.392 4.562 4.170 -0.000 0.000 0.290 87 I C -0.009 176.079 176.117 -0.049 0.000 0.999 87 I CA -0.892 60.348 61.300 -0.100 0.000 1.124 87 I CB 2.037 39.870 38.000 -0.278 0.000 1.289 87 I HN -0.077 nan 8.210 nan 0.000 0.441 88 D N 4.570 124.980 120.400 0.017 0.000 2.463 88 D HA 0.149 4.789 4.640 -0.000 0.000 0.237 88 D C 0.261 176.629 176.300 0.113 0.000 1.013 88 D CA 0.869 54.900 54.000 0.052 0.000 0.910 88 D CB 0.796 41.647 40.800 0.085 0.000 1.080 88 D HN 0.389 nan 8.370 nan 0.000 0.498 89 M N 1.330 121.018 119.600 0.145 0.000 2.259 89 M HA 0.392 4.871 4.480 -0.000 0.000 0.304 89 M C -1.730 174.636 176.300 0.111 0.000 1.019 89 M CA -0.453 54.962 55.300 0.191 0.000 0.922 89 M CB 2.109 34.854 32.600 0.242 0.000 1.600 89 M HN -0.278 nan 8.290 nan 0.000 0.433 90 I N 5.121 125.735 120.570 0.073 0.000 2.353 90 I HA 0.414 4.584 4.170 -0.000 0.000 0.293 90 I C -0.806 175.300 176.117 -0.019 0.000 0.992 90 I CA -0.858 60.463 61.300 0.035 0.000 1.268 90 I CB 1.758 39.777 38.000 0.031 0.000 1.387 90 I HN 0.412 nan 8.210 nan 0.000 0.478 91 V N 7.664 127.452 119.914 -0.210 0.000 2.448 91 V HA 0.383 4.503 4.120 -0.000 0.000 0.295 91 V C -0.235 175.459 176.094 -0.666 0.000 1.025 91 V CA -0.548 61.427 62.300 -0.541 0.000 0.859 91 V CB 1.739 32.928 31.823 -1.057 0.000 0.988 91 V HN 0.403 nan 8.190 nan 0.000 0.431 92 I N 4.244 124.525 120.570 -0.481 0.000 2.328 92 I HA 0.598 4.767 4.170 -0.000 0.000 0.287 92 I C 0.591 176.484 176.117 -0.373 0.000 1.012 92 I CA 0.192 61.266 61.300 -0.376 0.000 1.195 92 I CB 1.649 39.491 38.000 -0.263 0.000 1.350 92 I HN 0.707 nan 8.210 nan 0.000 0.464 93 A N 8.437 131.033 122.820 -0.373 0.000 3.218 93 A HA 0.655 4.975 4.320 -0.000 0.000 0.321 93 A C -0.029 177.447 177.584 -0.180 0.000 1.012 93 A CA -0.366 51.495 52.037 -0.293 0.000 0.948 93 A CB -0.437 18.229 19.000 -0.557 0.000 1.050 93 A HN 0.637 nan 8.150 nan 0.000 0.492 94 I N -2.925 117.721 120.570 0.127 0.000 3.133 94 I HA 0.594 4.764 4.170 -0.000 0.000 0.311 94 I C 0.150 176.493 176.117 0.377 0.000 1.072 94 I CA -1.444 59.982 61.300 0.210 0.000 1.015 94 I CB 1.335 39.407 38.000 0.119 0.000 1.233 94 I HN 0.448 nan 8.210 nan 0.000 0.473 95 Q N 1.153 121.090 119.800 0.227 0.000 2.349 95 Q HA 0.145 4.485 4.340 -0.000 0.000 0.287 95 Q C 0.436 176.320 176.000 -0.194 0.000 1.044 95 Q CA -0.532 55.306 55.803 0.058 0.000 0.918 95 Q CB 1.277 29.937 28.738 -0.130 0.000 1.242 95 Q HN 0.555 nan 8.270 nan 0.000 0.405 96 V N 2.767 122.460 119.914 -0.369 0.000 2.324 96 V HA -0.363 3.757 4.120 -0.000 0.000 0.250 96 V C 2.313 178.171 176.094 -0.393 0.000 1.060 96 V CA 2.412 64.252 62.300 -0.766 0.000 1.042 96 V CB -1.293 30.277 31.823 -0.421 0.000 0.650 96 V HN 0.997 nan 8.190 nan 0.000 0.450 97 A N -0.757 121.950 122.820 -0.188 0.000 2.131 97 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 97 A C 2.296 179.850 177.584 -0.050 0.000 1.158 97 A CA 2.055 54.032 52.037 -0.101 0.000 0.665 97 A CB -0.388 18.555 19.000 -0.095 0.000 0.795 97 A HN 0.540 nan 8.150 nan 0.000 0.460 98 S N -1.899 113.776 115.700 -0.041 0.000 2.524 98 S HA 0.103 4.572 4.470 -0.000 0.000 0.215 98 S C 1.294 175.991 174.600 0.162 0.000 0.986 98 S CA -0.158 58.071 58.200 0.048 0.000 0.911 98 S CB -0.364 62.855 63.200 0.031 0.000 0.805 98 S HN 0.785 nan 8.310 nan 0.000 0.501 99 H N -0.213 118.890 119.070 0.055 0.000 2.290 99 H HA -0.185 4.371 4.556 -0.000 0.000 0.298 99 H C 2.019 177.397 175.328 0.083 0.000 1.087 99 H CA 1.978 58.064 56.048 0.063 0.000 1.291 99 H CB -0.157 29.646 29.762 0.068 0.000 1.369 99 H HN 0.412 nan 8.280 nan 0.000 0.492 100 Y N 2.031 122.404 120.300 0.122 0.000 2.114 100 Y HA -0.257 4.293 4.550 -0.000 0.000 0.284 100 Y C 2.718 178.638 175.900 0.033 0.000 1.143 100 Y CA 1.936 60.065 58.100 0.050 0.000 1.135 100 Y CB -0.179 38.292 38.460 0.017 0.000 0.980 100 Y HN 0.357 nan 8.280 nan 0.000 0.499 101 E N -1.182 119.092 120.200 0.123 0.000 2.204 101 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 101 E C 1.835 178.425 176.600 -0.016 0.000 0.990 101 E CA 1.756 58.173 56.400 0.028 0.000 0.821 101 E CB -0.566 29.184 29.700 0.083 0.000 0.750 101 E HN 0.382 nan 8.360 nan 0.000 0.477 102 V N 0.968 120.891 119.914 0.015 0.000 2.426 102 V HA -0.126 3.994 4.120 -0.000 0.000 0.242 102 V C 2.417 178.496 176.094 -0.026 0.000 1.036 102 V CA 0.945 63.254 62.300 0.014 0.000 1.044 102 V CB 0.263 32.112 31.823 0.043 0.000 0.688 102 V HN 0.159 nan 8.190 nan 0.000 0.462 103 V N -0.094 119.791 119.914 -0.048 0.000 2.427 103 V HA -0.251 3.868 4.120 -0.000 0.000 0.248 103 V C 2.578 178.599 176.094 -0.122 0.000 1.051 103 V CA 1.647 63.903 62.300 -0.072 0.000 1.048 103 V CB -0.606 31.177 31.823 -0.068 0.000 0.666 103 V HN 0.380 nan 8.190 nan 0.000 0.456 104 M N -0.284 119.182 119.600 -0.223 0.000 2.065 104 M HA -0.090 4.389 4.480 -0.000 0.000 0.259 104 M C 0.242 176.409 176.300 -0.222 0.000 1.071 104 M CA 2.165 57.296 55.300 -0.282 0.000 1.109 104 M CB -2.733 29.568 32.600 -0.498 0.000 1.313 104 M HN 0.275 nan 8.290 nan 0.000 0.408 105 P HA -0.086 nan 4.420 nan 0.000 0.217 105 P C 2.050 179.282 177.300 -0.114 0.000 1.150 105 P CA 0.942 63.916 63.100 -0.211 0.000 0.832 105 P CB -0.198 31.507 31.700 0.008 0.000 0.787 106 L N -0.962 120.288 121.223 0.045 0.000 2.012 106 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 106 L C 2.273 179.160 176.870 0.029 0.000 1.073 106 L CA 1.639 56.551 54.840 0.121 0.000 0.748 106 L CB -0.785 41.312 42.059 0.063 0.000 0.891 106 L HN -0.112 nan 8.230 nan 0.000 0.431 107 L N -0.386 120.802 121.223 -0.058 0.000 2.131 107 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 107 L C 2.547 179.346 176.870 -0.118 0.000 1.092 107 L CA 1.279 56.069 54.840 -0.084 0.000 0.759 107 L CB -0.367 41.630 42.059 -0.104 0.000 0.903 107 L HN 0.368 nan 8.230 nan 0.000 0.435 108 E N 0.275 120.350 120.200 -0.208 0.000 2.028 108 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 108 E C 1.957 178.402 176.600 -0.258 0.000 0.988 108 E CA 1.579 57.801 56.400 -0.295 0.000 0.799 108 E CB -0.284 29.136 29.700 -0.466 0.000 0.755 108 E HN 0.399 nan 8.360 nan 0.000 0.447 109 F N 0.236 120.145 119.950 -0.068 0.000 2.269 109 F HA -0.132 4.395 4.527 -0.000 0.000 0.301 109 F C 2.657 178.411 175.800 -0.078 0.000 1.082 109 F CA 0.850 58.809 58.000 -0.067 0.000 1.360 109 F CB -0.466 38.492 39.000 -0.070 0.000 1.041 109 F HN 0.063 nan 8.300 nan 0.000 0.512 110 S N 0.718 116.460 115.700 0.070 0.000 2.440 110 S HA -0.236 4.233 4.470 -0.000 0.000 0.240 110 S C 1.870 176.455 174.600 -0.025 0.000 1.014 110 S CA 1.344 59.540 58.200 -0.007 0.000 0.980 110 S CB -0.391 62.787 63.200 -0.037 0.000 0.775 110 S HN 0.421 nan 8.310 nan 0.000 0.499 111 K N 0.694 121.080 120.400 -0.022 0.000 2.362 111 K HA 0.002 4.321 4.320 -0.000 0.000 0.200 111 K C 1.321 177.910 176.600 -0.017 0.000 1.046 111 K CA 1.335 57.603 56.287 -0.031 0.000 0.952 111 K CB -0.361 32.114 32.500 -0.042 0.000 0.753 111 K HN 0.620 nan 8.250 nan 0.000 0.466 112 N N 0.953 119.654 118.700 0.002 0.000 2.461 112 N HA -0.063 4.676 4.740 -0.000 0.000 0.188 112 N C 0.016 175.515 175.510 -0.018 0.000 1.134 112 N CA -0.135 52.916 53.050 0.002 0.000 0.878 112 N CB 0.132 38.635 38.487 0.026 0.000 0.972 112 N HN 0.021 nan 8.380 nan 0.000 0.456 113 N N 1.080 119.759 118.700 -0.035 0.000 2.621 113 N HA 0.218 4.958 4.740 -0.000 0.000 0.237 113 N C -2.185 173.296 175.510 -0.048 0.000 0.997 113 N CA -2.334 50.685 53.050 -0.052 0.000 0.918 113 N CB 1.344 39.779 38.487 -0.087 0.000 1.122 113 N HN -0.131 nan 8.380 nan 0.000 0.510 114 P HA 0.056 nan 4.420 nan 0.000 0.226 114 P C 0.007 177.284 177.300 -0.039 0.000 1.153 114 P CA 1.047 64.126 63.100 -0.034 0.000 0.777 114 P CB 0.327 32.014 31.700 -0.022 0.000 0.794 115 N N -1.249 117.427 118.700 -0.039 0.000 2.392 115 N HA 0.038 4.777 4.740 -0.000 0.000 0.177 115 N C 0.212 175.690 175.510 -0.053 0.000 1.066 115 N CA -0.382 52.648 53.050 -0.034 0.000 0.895 115 N CB -0.193 38.284 38.487 -0.017 0.000 0.988 115 N HN 0.038 nan 8.380 nan 0.000 0.457 116 L N 1.743 122.925 121.223 -0.069 0.000 2.584 116 L HA -0.049 4.291 4.340 -0.000 0.000 0.272 116 L C 0.738 177.529 176.870 -0.131 0.000 1.195 116 L CA 0.752 55.542 54.840 -0.083 0.000 0.920 116 L CB 0.541 42.549 42.059 -0.085 0.000 1.173 116 L HN -0.011 nan 8.230 nan 0.000 0.489 117 K N 4.352 124.637 120.400 -0.191 0.000 2.474 117 K HA 0.214 4.534 4.320 -0.000 0.000 0.204 117 K C -0.796 175.407 176.600 -0.662 0.000 1.220 117 K CA 0.427 56.432 56.287 -0.470 0.000 0.966 117 K CB 0.595 32.702 32.500 -0.655 0.000 1.049 117 K HN 0.513 nan 8.250 nan 0.000 0.554 118 Y N 0.262 120.551 120.300 -0.020 0.000 2.457 118 Y HA 0.475 5.025 4.550 -0.000 0.000 0.343 118 Y C -0.808 175.075 175.900 -0.027 0.000 0.994 118 Y CA -1.316 56.767 58.100 -0.028 0.000 1.031 118 Y CB 2.064 40.499 38.460 -0.041 0.000 1.246 118 Y HN -0.229 nan 8.280 nan 0.000 0.449 119 L N 4.635 125.937 121.223 0.132 0.000 2.349 119 L HA 0.542 4.881 4.340 -0.000 0.000 0.278 119 L C -1.921 175.028 176.870 0.131 0.000 0.996 119 L CA -0.692 54.202 54.840 0.089 0.000 0.825 119 L CB 0.886 42.962 42.059 0.029 0.000 1.243 119 L HN 0.682 nan 8.230 nan 0.000 0.412 120 F N 6.305 126.212 119.950 -0.071 0.000 2.402 120 F HA 0.733 5.259 4.527 -0.000 0.000 0.355 120 F C -1.070 174.670 175.800 -0.100 0.000 1.123 120 F CA -0.866 57.075 58.000 -0.099 0.000 1.021 120 F CB 1.389 40.291 39.000 -0.163 0.000 1.160 120 F HN 0.267 nan 8.300 nan 0.000 0.451 121 V N 5.273 125.432 119.914 0.409 0.000 2.680 121 V HA 0.287 4.407 4.120 -0.000 0.000 0.309 121 V C -0.338 175.904 176.094 0.246 0.000 1.052 121 V CA -0.936 61.427 62.300 0.105 0.000 0.908 121 V CB 2.027 33.844 31.823 -0.009 0.000 1.001 121 V HN 0.703 nan 8.190 nan 0.000 0.431 122 E N 2.305 122.612 120.200 0.179 0.000 2.349 122 E HA 0.113 4.463 4.350 -0.000 0.000 0.265 122 E C -0.837 176.048 176.600 0.475 0.000 1.064 122 E CA -0.406 56.228 56.400 0.390 0.000 0.886 122 E CB 1.402 31.374 29.700 0.454 0.000 1.036 122 E HN 0.700 nan 8.360 nan 0.000 0.413 123 W N 1.656 123.133 121.300 0.296 0.000 2.238 123 W HA 0.354 5.014 4.660 -0.000 0.000 0.321 123 W C -0.636 176.005 176.519 0.203 0.000 1.293 123 W CA -0.540 56.915 57.345 0.183 0.000 1.204 123 W CB 0.742 30.189 29.460 -0.021 0.000 1.167 123 W HN 0.465 nan 8.180 nan 0.000 0.553 124 A N 5.293 127.766 122.820 -0.579 0.000 2.322 124 A HA 0.218 4.537 4.320 -0.000 0.000 0.269 124 A C 0.493 177.928 177.584 -0.249 0.000 1.094 124 A CA -0.560 50.696 52.037 -1.302 0.000 0.807 124 A CB 1.201 19.384 19.000 -1.361 0.000 1.047 124 A HN 0.830 nan 8.150 nan 0.000 0.487 125 L N 1.271 122.468 121.223 -0.043 0.000 2.046 125 L HA 0.238 4.577 4.340 -0.000 0.000 0.208 125 L C 0.978 178.035 176.870 0.312 0.000 1.077 125 L CA 2.708 57.727 54.840 0.299 0.000 0.747 125 L CB -0.639 41.639 42.059 0.364 0.000 0.896 125 L HN 0.978 nan 8.230 nan 0.000 0.432 126 A N -3.687 119.199 122.820 0.111 0.000 2.529 126 A HA 0.394 4.714 4.320 -0.000 0.000 0.296 126 A C 0.614 178.138 177.584 -0.100 0.000 1.205 126 A CA 0.063 52.092 52.037 -0.014 0.000 0.671 126 A CB 0.073 19.028 19.000 -0.074 0.000 1.301 126 A HN 0.056 nan 8.150 nan 0.000 0.450 127 C N 1.034 120.263 119.300 -0.118 0.000 2.618 127 C HA 0.485 4.944 4.460 -0.000 0.000 0.264 127 C C 1.160 176.075 174.990 -0.126 0.000 1.334 127 C CA 0.723 59.674 59.018 -0.112 0.000 1.731 127 C CB -1.663 26.012 27.740 -0.108 0.000 1.852 127 C HN 0.962 nan 8.230 nan 0.000 0.566 128 S N -1.216 114.372 115.700 -0.188 0.000 2.565 128 S HA 0.457 4.926 4.470 -0.000 0.000 0.269 128 S C -0.092 174.352 174.600 -0.261 0.000 1.153 128 S CA -0.611 57.485 58.200 -0.174 0.000 0.835 128 S CB 0.911 64.012 63.200 -0.165 0.000 1.122 128 S HN -0.040 nan 8.310 nan 0.000 0.462 129 L N 1.334 122.462 121.223 -0.158 0.000 2.042 129 L HA 0.021 4.361 4.340 -0.000 0.000 0.210 129 L C 1.772 178.557 176.870 -0.141 0.000 1.076 129 L CA 2.272 57.025 54.840 -0.146 0.000 0.749 129 L CB -1.210 40.836 42.059 -0.021 0.000 0.893 129 L HN 0.850 nan 8.230 nan 0.000 0.432 130 D N -0.559 119.769 120.400 -0.120 0.000 2.106 130 D HA -0.253 4.387 4.640 -0.000 0.000 0.191 130 D C 2.177 178.400 176.300 -0.128 0.000 0.997 130 D CA 1.641 55.577 54.000 -0.106 0.000 0.834 130 D CB -0.201 40.530 40.800 -0.114 0.000 0.956 130 D HN 0.524 nan 8.370 nan 0.000 0.448 131 Q N -0.017 119.653 119.800 -0.217 0.000 2.096 131 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 131 Q C 2.212 178.182 176.000 -0.051 0.000 0.982 131 Q CA 1.479 57.141 55.803 -0.236 0.000 0.850 131 Q CB -0.152 28.389 28.738 -0.329 0.000 0.901 131 Q HN 0.246 nan 8.270 nan 0.000 0.422 132 A N 1.113 123.834 122.820 -0.165 0.000 1.902 132 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 132 A C 1.812 179.414 177.584 0.029 0.000 1.181 132 A CA 1.668 53.627 52.037 -0.130 0.000 0.623 132 A CB -0.486 18.260 19.000 -0.423 0.000 0.818 132 A HN 0.358 nan 8.150 nan 0.000 0.443 133 E N -0.254 119.949 120.200 0.007 0.000 2.110 133 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 133 E C 2.330 179.006 176.600 0.127 0.000 0.988 133 E CA 1.299 57.740 56.400 0.069 0.000 0.804 133 E CB -0.117 29.595 29.700 0.021 0.000 0.745 133 E HN 0.586 nan 8.360 nan 0.000 0.458 134 S N 0.534 116.305 115.700 0.118 0.000 2.368 134 S HA -0.129 4.341 4.470 -0.000 0.000 0.225 134 S C 1.988 176.672 174.600 0.141 0.000 1.030 134 S CA 0.818 59.113 58.200 0.158 0.000 0.999 134 S CB -0.136 63.236 63.200 0.286 0.000 0.844 134 S HN 0.209 nan 8.310 nan 0.000 0.459 135 I N -0.048 120.621 120.570 0.166 0.000 2.252 135 I HA -0.197 3.972 4.170 -0.000 0.000 0.245 135 I C 2.249 178.417 176.117 0.085 0.000 1.102 135 I CA 1.384 62.748 61.300 0.107 0.000 1.385 135 I CB -0.399 37.682 38.000 0.134 0.000 1.064 135 I HN 0.279 nan 8.210 nan 0.000 0.414 136 Y N 1.947 122.270 120.300 0.038 0.000 2.097 136 Y HA -0.325 4.225 4.550 -0.000 0.000 0.282 136 Y C 2.675 178.586 175.900 0.020 0.000 1.152 136 Y CA 1.911 60.029 58.100 0.029 0.000 1.136 136 Y CB -0.271 38.206 38.460 0.029 0.000 0.975 136 Y HN -0.046 nan 8.280 nan 0.000 0.498 137 K N -0.007 120.443 120.400 0.082 0.000 2.020 137 K HA -0.262 4.058 4.320 -0.000 0.000 0.212 137 K C 2.226 178.771 176.600 -0.093 0.000 1.050 137 K CA 1.574 57.864 56.287 0.005 0.000 0.929 137 K CB -0.522 32.027 32.500 0.082 0.000 0.714 137 K HN 0.432 nan 8.250 nan 0.000 0.443 138 A N 0.768 123.548 122.820 -0.067 0.000 1.933 138 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 138 A C 2.270 179.773 177.584 -0.134 0.000 1.175 138 A CA 1.893 53.875 52.037 -0.092 0.000 0.628 138 A CB -0.649 18.299 19.000 -0.085 0.000 0.814 138 A HN 0.505 nan 8.150 nan 0.000 0.444 139 A N -0.122 122.594 122.820 -0.172 0.000 1.873 139 A HA 0.204 4.524 4.320 -0.000 0.000 0.215 139 A C 2.527 179.957 177.584 -0.257 0.000 1.186 139 A CA 2.005 53.924 52.037 -0.197 0.000 0.616 139 A CB -1.070 17.815 19.000 -0.192 0.000 0.823 139 A HN 1.020 nan 8.150 nan 0.000 0.442 140 A N 0.971 123.546 122.820 -0.408 0.000 1.877 140 A HA -0.190 4.129 4.320 -0.000 0.000 0.216 140 A C 1.855 179.328 177.584 -0.186 0.000 1.186 140 A CA 1.676 53.494 52.037 -0.365 0.000 0.620 140 A CB -0.758 17.941 19.000 -0.501 0.000 0.822 140 A HN 0.769 nan 8.150 nan 0.000 0.443 141 E N -1.075 119.037 120.200 -0.147 0.000 2.526 141 E HA -0.099 4.251 4.350 -0.000 0.000 0.198 141 E C 1.566 178.111 176.600 -0.092 0.000 1.091 141 E CA 0.769 57.114 56.400 -0.092 0.000 0.880 141 E CB -0.089 29.571 29.700 -0.068 0.000 0.873 141 E HN 0.418 nan 8.360 nan 0.000 0.527 142 R N 0.333 120.766 120.500 -0.112 0.000 2.254 142 R HA 0.151 4.491 4.340 -0.000 0.000 0.193 142 R C 1.484 177.727 176.300 -0.095 0.000 0.929 142 R CA 1.197 57.238 56.100 -0.099 0.000 1.038 142 R CB 0.057 30.294 30.300 -0.105 0.000 1.009 142 R HN 0.280 nan 8.270 nan 0.000 0.512 143 G N 0.051 108.789 108.800 -0.105 0.000 2.225 143 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.254 143 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.254 143 G C 0.182 175.019 174.900 -0.105 0.000 0.988 143 G CA 0.370 45.414 45.100 -0.093 0.000 0.625 143 G HN 0.564 nan 8.290 nan 0.000 0.527 144 V N -0.779 119.066 119.914 -0.116 0.000 2.924 144 V HA 0.695 4.814 4.120 -0.000 0.000 0.305 144 V C 0.587 176.609 176.094 -0.120 0.000 1.073 144 V CA -0.057 62.165 62.300 -0.130 0.000 1.098 144 V CB 1.532 33.289 31.823 -0.110 0.000 1.000 144 V HN 0.588 nan 8.190 nan 0.000 0.484 145 Q N 3.034 122.754 119.800 -0.133 0.000 2.304 145 Q HA 0.463 4.803 4.340 -0.000 0.000 0.260 145 Q C 0.070 176.087 176.000 0.028 0.000 0.965 145 Q CA 0.429 56.194 55.803 -0.063 0.000 0.898 145 Q CB 0.906 29.665 28.738 0.035 0.000 1.196 145 Q HN 1.209 nan 8.270 nan 0.000 0.402 146 T N 1.434 115.988 114.554 0.000 0.000 2.918 146 T HA 0.772 5.121 4.350 -0.000 0.000 0.286 146 T C -0.321 174.419 174.700 0.068 0.000 1.026 146 T CA -0.781 61.343 62.100 0.041 0.000 1.031 146 T CB 0.745 69.638 68.868 0.042 0.000 1.046 146 T HN 0.476 nan 8.240 nan 0.000 0.479 147 I N 2.083 122.652 120.570 -0.002 0.000 2.582 147 I HA 0.564 4.733 4.170 -0.000 0.000 0.292 147 I C -0.872 175.267 176.117 0.037 0.000 1.066 147 I CA -1.008 60.217 61.300 -0.125 0.000 1.053 147 I CB 2.027 39.557 38.000 -0.784 0.000 1.241 147 I HN 0.669 nan 8.210 nan 0.000 0.421 148 I N 3.364 124.004 120.570 0.116 0.000 2.493 148 I HA 0.372 4.542 4.170 -0.000 0.000 0.298 148 I C 0.512 176.816 176.117 0.313 0.000 0.998 148 I CA 0.182 61.646 61.300 0.273 0.000 1.137 148 I CB 2.076 40.239 38.000 0.273 0.000 1.310 148 I HN 0.541 nan 8.210 nan 0.000 0.445 149 S N 7.310 123.324 115.700 0.523 0.000 4.175 149 S HA 0.285 4.754 4.470 -0.000 0.000 0.193 149 S C 0.190 175.025 174.600 0.393 0.000 1.373 149 S CA -0.340 58.176 58.200 0.527 0.000 0.908 149 S CB -1.069 62.480 63.200 0.582 0.000 1.547 149 S HN 0.501 nan 8.310 nan 0.000 0.440 150 L N 4.277 125.633 121.223 0.221 0.000 2.719 150 L HA 0.217 4.556 4.340 -0.000 0.000 0.236 150 L C 2.009 178.953 176.870 0.124 0.000 1.285 150 L CA -0.432 54.480 54.840 0.120 0.000 1.222 150 L CB 0.231 42.236 42.059 -0.091 0.000 1.493 150 L HN 0.539 nan 8.230 nan 0.000 0.415 151 Q N 0.003 119.924 119.800 0.201 0.000 2.500 151 Q HA -0.097 4.243 4.340 -0.000 0.000 0.213 151 Q C 1.484 177.560 176.000 0.127 0.000 0.974 151 Q CA 1.284 57.180 55.803 0.155 0.000 0.918 151 Q CB -0.182 28.665 28.738 0.183 0.000 0.980 151 Q HN 0.539 nan 8.270 nan 0.000 0.505 152 G N 1.625 110.496 108.800 0.118 0.000 2.432 152 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.219 152 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.219 152 G C 1.532 176.484 174.900 0.087 0.000 1.135 152 G CA 0.326 45.491 45.100 0.109 0.000 0.767 152 G HN 0.401 nan 8.290 nan 0.000 0.550 153 R N -0.137 120.354 120.500 -0.015 0.000 2.293 153 R HA 0.032 4.371 4.340 -0.000 0.000 0.219 153 R C 1.412 177.735 176.300 0.039 0.000 1.091 153 R CA 0.663 56.677 56.100 -0.144 0.000 1.004 153 R CB 0.074 30.037 30.300 -0.560 0.000 0.865 153 R HN 0.096 nan 8.270 nan 0.000 0.469 154 K N 0.124 120.582 120.400 0.096 0.000 2.358 154 K HA 0.111 4.431 4.320 -0.000 0.000 0.200 154 K C 0.382 177.089 176.600 0.179 0.000 1.030 154 K CA 0.026 56.400 56.287 0.146 0.000 1.097 154 K CB 0.912 33.498 32.500 0.144 0.000 0.862 154 K HN -0.051 nan 8.250 nan 0.000 0.534 155 S N 2.155 117.971 115.700 0.194 0.000 2.560 155 S HA 0.088 4.558 4.470 -0.000 0.000 0.284 155 S C -1.733 172.943 174.600 0.126 0.000 1.327 155 S CA -0.973 57.358 58.200 0.220 0.000 1.055 155 S CB 0.952 64.321 63.200 0.282 0.000 0.868 155 S HN -0.082 nan 8.310 nan 0.000 0.506 156 P HA -0.001 nan 4.420 nan 0.000 0.219 156 P C 0.515 177.768 177.300 -0.078 0.000 1.150 156 P CA 1.181 64.189 63.100 -0.154 0.000 0.814 156 P CB -0.068 31.357 31.700 -0.457 0.000 0.787 157 Y N -0.673 119.715 120.300 0.146 0.000 2.163 157 Y HA -0.157 4.393 4.550 -0.000 0.000 0.288 157 Y C 2.339 178.308 175.900 0.116 0.000 1.136 157 Y CA 0.582 58.792 58.100 0.184 0.000 1.147 157 Y CB -1.055 37.504 38.460 0.165 0.000 0.987 157 Y HN -0.147 nan 8.280 nan 0.000 0.509 158 I N 0.070 120.805 120.570 0.275 0.000 2.179 158 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 158 I C 2.245 178.461 176.117 0.165 0.000 1.088 158 I CA 1.569 62.992 61.300 0.205 0.000 1.357 158 I CB -1.447 36.688 38.000 0.224 0.000 1.051 158 I HN 0.302 nan 8.210 nan 0.000 0.409 159 L N -0.157 121.169 121.223 0.172 0.000 2.046 159 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 159 L C 2.851 179.783 176.870 0.104 0.000 1.077 159 L CA 1.077 56.031 54.840 0.191 0.000 0.747 159 L CB -0.569 41.605 42.059 0.191 0.000 0.896 159 L HN 0.180 nan 8.230 nan 0.000 0.432 160 R N 0.082 120.574 120.500 -0.014 0.000 2.073 160 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 160 R C 2.345 178.597 176.300 -0.079 0.000 1.134 160 R CA 1.553 57.561 56.100 -0.152 0.000 0.952 160 R CB -0.718 29.340 30.300 -0.402 0.000 0.850 160 R HN 0.372 nan 8.270 nan 0.000 0.433 161 A N 1.442 124.261 122.820 -0.002 0.000 1.883 161 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 161 A C 2.197 179.779 177.584 -0.003 0.000 1.186 161 A CA 1.774 53.817 52.037 0.010 0.000 0.624 161 A CB -0.437 18.592 19.000 0.049 0.000 0.822 161 A HN 0.280 nan 8.150 nan 0.000 0.444 162 K N -0.214 120.188 120.400 0.003 0.000 2.063 162 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 162 K C 1.934 178.586 176.600 0.088 0.000 1.048 162 K CA 1.804 58.057 56.287 -0.057 0.000 0.928 162 K CB -0.194 32.187 32.500 -0.198 0.000 0.713 162 K HN 0.650 nan 8.250 nan 0.000 0.442 163 E N 0.526 120.834 120.200 0.181 0.000 2.051 163 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 163 E C 2.135 178.742 176.600 0.012 0.000 0.991 163 E CA 1.393 57.869 56.400 0.126 0.000 0.799 163 E CB -0.104 29.557 29.700 -0.065 0.000 0.748 163 E HN 0.273 nan 8.360 nan 0.000 0.449 164 L N 0.693 121.888 121.223 -0.046 0.000 2.012 164 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 164 L C 2.482 179.383 176.870 0.052 0.000 1.073 164 L CA 1.072 55.883 54.840 -0.047 0.000 0.748 164 L CB -0.399 41.607 42.059 -0.088 0.000 0.891 164 L HN 0.171 nan 8.230 nan 0.000 0.431 165 I N -0.366 120.220 120.570 0.026 0.000 2.179 165 I HA -0.311 3.858 4.170 -0.000 0.000 0.242 165 I C 2.819 178.936 176.117 -0.000 0.000 1.088 165 I CA 1.696 63.002 61.300 0.009 0.000 1.357 165 I CB -0.408 37.564 38.000 -0.047 0.000 1.051 165 I HN 0.363 nan 8.210 nan 0.000 0.409 166 S N 0.328 116.029 115.700 0.002 0.000 2.399 166 S HA -0.228 4.242 4.470 -0.000 0.000 0.231 166 S C 1.771 176.388 174.600 0.028 0.000 1.022 166 S CA 0.967 59.173 58.200 0.010 0.000 0.983 166 S CB -0.469 62.780 63.200 0.082 0.000 0.803 166 S HN 0.533 nan 8.310 nan 0.000 0.480 167 Q N 0.549 120.372 119.800 0.038 0.000 2.365 167 Q HA 0.313 4.652 4.340 -0.000 0.000 0.203 167 Q C 1.227 177.263 176.000 0.059 0.000 0.929 167 Q CA 0.239 56.064 55.803 0.035 0.000 0.948 167 Q CB 0.079 28.826 28.738 0.015 0.000 1.043 167 Q HN 0.818 nan 8.270 nan 0.000 0.505 168 G N 0.374 109.210 108.800 0.060 0.000 2.157 168 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.248 168 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.248 168 G C 0.338 175.291 174.900 0.088 0.000 0.979 168 G CA 0.315 45.448 45.100 0.054 0.000 0.650 168 G HN 0.488 nan 8.290 nan 0.000 0.529 169 Y N 1.024 121.315 120.300 -0.015 0.000 2.333 169 Y HA 0.047 4.597 4.550 -0.000 0.000 0.290 169 Y C 2.586 178.494 175.900 0.013 0.000 1.144 169 Y CA 2.183 60.277 58.100 -0.010 0.000 1.228 169 Y CB 0.056 38.504 38.460 -0.020 0.000 0.985 169 Y HN 0.645 nan 8.280 nan 0.000 0.542 170 I N -3.026 117.605 120.570 0.102 0.000 3.956 170 I HA 0.480 4.649 4.170 -0.000 0.000 0.333 170 I C 1.098 177.229 176.117 0.024 0.000 1.302 170 I CA 0.452 61.783 61.300 0.051 0.000 1.122 170 I CB -0.197 37.856 38.000 0.089 0.000 1.013 170 I HN 0.169 nan 8.210 nan 0.000 0.405 171 G N 1.858 110.666 108.800 0.014 0.000 2.584 171 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.229 171 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.229 171 G C -0.992 173.912 174.900 0.007 0.000 1.320 171 G CA -0.033 45.071 45.100 0.007 0.000 0.891 171 G HN 0.403 nan 8.290 nan 0.000 0.573 172 D N 0.525 120.927 120.400 0.003 0.000 2.341 172 D HA 0.422 5.061 4.640 -0.000 0.000 0.245 172 D C 1.000 177.302 176.300 0.004 0.000 1.106 172 D CA 0.035 54.033 54.000 -0.003 0.000 0.905 172 D CB 0.735 41.533 40.800 -0.004 0.000 1.202 172 D HN 0.513 nan 8.370 nan 0.000 0.426 173 I N 2.479 123.044 120.570 -0.008 0.000 2.436 173 I HA -0.029 4.141 4.170 -0.000 0.000 0.289 173 I C 1.810 177.938 176.117 0.018 0.000 1.083 173 I CA -0.160 61.142 61.300 0.003 0.000 1.372 173 I CB 0.397 38.383 38.000 -0.024 0.000 1.408 173 I HN 0.334 nan 8.210 nan 0.000 0.516 174 N N 4.542 123.269 118.700 0.046 0.000 2.251 174 N HA -0.062 4.678 4.740 -0.000 0.000 0.181 174 N C 0.246 175.795 175.510 0.065 0.000 1.019 174 N CA 0.826 53.904 53.050 0.048 0.000 0.862 174 N CB 0.584 39.100 38.487 0.048 0.000 0.992 174 N HN 0.775 nan 8.380 nan 0.000 0.429 175 S N -0.814 114.954 115.700 0.114 0.000 2.595 175 S HA 0.585 5.054 4.470 -0.000 0.000 0.270 175 S C -1.185 173.533 174.600 0.196 0.000 1.145 175 S CA -0.956 57.331 58.200 0.144 0.000 0.825 175 S CB 1.547 64.828 63.200 0.135 0.000 1.107 175 S HN 0.074 nan 8.310 nan 0.000 0.461 176 I N 0.832 121.506 120.570 0.173 0.000 2.656 176 I HA 0.551 4.721 4.170 -0.000 0.000 0.292 176 I C -1.367 174.843 176.117 0.155 0.000 1.144 176 I CA -0.577 60.795 61.300 0.121 0.000 1.038 176 I CB 2.410 40.463 38.000 0.090 0.000 1.244 176 I HN 0.651 nan 8.210 nan 0.000 0.420 177 E N 5.851 126.121 120.200 0.117 0.000 2.238 177 E HA 0.696 5.046 4.350 -0.000 0.000 0.267 177 E C -1.177 175.471 176.600 0.080 0.000 0.887 177 E CA -0.438 56.036 56.400 0.124 0.000 0.769 177 E CB 2.922 32.703 29.700 0.135 0.000 1.187 177 E HN 0.377 nan 8.360 nan 0.000 0.416 178 I N 1.590 122.214 120.570 0.090 0.000 2.498 178 I HA 0.718 4.888 4.170 -0.000 0.000 0.290 178 I C -0.894 175.166 176.117 -0.095 0.000 1.032 178 I CA -1.015 60.300 61.300 0.026 0.000 1.073 178 I CB 1.932 40.003 38.000 0.119 0.000 1.251 178 I HN 0.522 nan 8.210 nan 0.000 0.426 179 A N 4.338 127.041 122.820 -0.196 0.000 2.374 179 A HA 0.951 5.271 4.320 -0.000 0.000 0.305 179 A C -0.413 176.892 177.584 -0.465 0.000 1.053 179 A CA -0.465 51.388 52.037 -0.308 0.000 0.726 179 A CB 1.696 20.606 19.000 -0.150 0.000 1.229 179 A HN 0.861 nan 8.150 nan 0.000 0.431 180 G N 0.833 109.172 108.800 -0.768 0.000 2.708 180 G HA2 0.607 4.567 3.960 -0.000 0.000 0.289 180 G HA3 0.607 4.567 3.960 -0.000 0.000 0.289 180 G C -1.462 173.252 174.900 -0.310 0.000 1.416 180 G CA -0.699 44.033 45.100 -0.613 0.000 0.829 180 G HN 0.679 nan 8.290 nan 0.000 0.480 181 N N -1.149 117.502 118.700 -0.081 0.000 2.328 181 N HA 0.480 5.220 4.740 -0.000 0.000 0.299 181 N C 0.394 175.923 175.510 0.032 0.000 1.179 181 N CA -0.275 52.765 53.050 -0.016 0.000 0.793 181 N CB 2.478 40.915 38.487 -0.083 0.000 1.366 181 N HN 0.622 nan 8.380 nan 0.000 0.493 182 G N -0.971 107.826 108.800 -0.004 0.000 3.159 182 G HA2 0.341 4.301 3.960 -0.000 0.000 0.232 182 G HA3 0.341 4.301 3.960 -0.000 0.000 0.232 182 G C 0.937 175.512 174.900 -0.542 0.000 1.116 182 G CA 0.499 45.551 45.100 -0.079 0.000 0.767 182 G HN 0.857 nan 8.290 nan 0.000 0.547 183 G N 0.287 108.761 108.800 -0.544 0.000 3.444 183 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.222 183 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.222 183 G C 1.158 175.639 174.900 -0.698 0.000 1.358 183 G CA 0.741 45.303 45.100 -0.896 0.000 0.880 183 G HN 0.400 nan 8.290 nan 0.000 0.555 184 W N 0.379 121.511 121.300 -0.280 0.000 3.008 184 W HA 0.558 5.218 4.660 -0.000 0.000 0.355 184 W C 0.675 177.040 176.519 -0.256 0.000 1.095 184 W CA -0.289 56.863 57.345 -0.321 0.000 1.738 184 W CB -0.268 28.924 29.460 -0.446 0.000 1.091 184 W HN 0.435 nan 8.180 nan 0.000 0.574 185 Y N 0.452 120.881 120.300 0.216 0.000 2.751 185 Y HA 0.426 4.976 4.550 -0.000 0.000 0.289 185 Y C 1.445 177.370 175.900 0.043 0.000 1.110 185 Y CA -0.410 57.797 58.100 0.179 0.000 1.251 185 Y CB 0.038 38.584 38.460 0.144 0.000 1.178 185 Y HN -0.229 nan 8.280 nan 0.000 0.540 186 G N -1.052 107.813 108.800 0.108 0.000 2.695 186 G HA2 0.052 4.012 3.960 -0.000 0.000 0.213 186 G HA3 0.052 4.012 3.960 -0.000 0.000 0.213 186 G C -0.126 174.730 174.900 -0.073 0.000 1.406 186 G CA -0.472 44.605 45.100 -0.038 0.000 1.049 186 G HN 0.319 nan 8.290 nan 0.000 0.573 187 Y N 0.289 120.627 120.300 0.063 0.000 2.632 187 Y HA 0.189 4.739 4.550 -0.000 0.000 0.301 187 Y C 0.946 176.861 175.900 0.025 0.000 1.172 187 Y CA 0.614 58.739 58.100 0.042 0.000 1.328 187 Y CB 0.093 38.569 38.460 0.027 0.000 1.016 187 Y HN 0.258 nan 8.280 nan 0.000 0.529 188 E N -0.222 120.060 120.200 0.136 0.000 2.383 188 E HA 0.470 4.820 4.350 -0.000 0.000 0.275 188 E C -0.956 175.665 176.600 0.034 0.000 0.918 188 E CA -1.110 55.336 56.400 0.077 0.000 0.764 188 E CB 2.540 32.289 29.700 0.081 0.000 1.252 188 E HN -0.036 nan 8.360 nan 0.000 0.449 189 R N 2.317 122.802 120.500 -0.025 0.000 2.574 189 R HA 0.419 4.758 4.340 -0.000 0.000 0.288 189 R C -2.861 173.415 176.300 -0.040 0.000 1.004 189 R CA -2.189 53.867 56.100 -0.074 0.000 0.895 189 R CB 1.660 31.768 30.300 -0.321 0.000 1.191 189 R HN 0.207 nan 8.270 nan 0.000 0.444 190 P HA -0.064 nan 4.420 nan 0.000 0.267 190 P C 0.768 178.057 177.300 -0.018 0.000 1.209 190 P CA -0.055 63.046 63.100 0.001 0.000 0.763 190 P CB 1.124 32.833 31.700 0.015 0.000 0.816 191 V N 4.993 124.897 119.914 -0.015 0.000 2.439 191 V HA -0.283 3.837 4.120 -0.000 0.000 0.253 191 V C 1.900 177.991 176.094 -0.005 0.000 1.074 191 V CA 2.018 64.309 62.300 -0.015 0.000 1.076 191 V CB -0.752 31.066 31.823 -0.008 0.000 0.664 191 V HN 0.577 nan 8.190 nan 0.000 0.461 192 K N -0.018 120.381 120.400 -0.002 0.000 2.504 192 K HA 0.001 4.321 4.320 -0.000 0.000 0.195 192 K C 0.805 177.407 176.600 0.004 0.000 1.036 192 K CA 0.405 56.693 56.287 0.002 0.000 0.984 192 K CB -0.080 32.419 32.500 -0.002 0.000 0.788 192 K HN 0.517 nan 8.250 nan 0.000 0.488 193 S N 2.465 118.171 115.700 0.010 0.000 2.523 193 S HA 0.244 4.714 4.470 -0.000 0.000 0.275 193 S C -2.496 172.160 174.600 0.093 0.000 1.281 193 S CA -1.290 56.929 58.200 0.032 0.000 1.050 193 S CB 1.288 64.540 63.200 0.086 0.000 0.937 193 S HN 0.125 nan 8.310 nan 0.000 0.492 194 P HA 0.074 nan 4.420 nan 0.000 0.261 194 P C 0.237 177.629 177.300 0.153 0.000 1.183 194 P CA 0.054 63.220 63.100 0.110 0.000 0.761 194 P CB 0.336 32.089 31.700 0.088 0.000 0.785 195 K N 2.845 123.369 120.400 0.207 0.000 2.103 195 K HA -0.210 4.110 4.320 -0.000 0.000 0.207 195 K C 1.855 178.594 176.600 0.231 0.000 1.048 195 K CA 1.755 58.189 56.287 0.244 0.000 0.930 195 K CB -0.623 31.974 32.500 0.163 0.000 0.716 195 K HN 0.610 nan 8.250 nan 0.000 0.444 196 Y N 0.411 120.755 120.300 0.074 0.000 2.403 196 Y HA -0.017 4.532 4.550 -0.000 0.000 0.291 196 Y C 1.585 177.458 175.900 -0.044 0.000 1.143 196 Y CA 0.642 58.752 58.100 0.016 0.000 1.257 196 Y CB -0.594 37.855 38.460 -0.018 0.000 0.984 196 Y HN -0.087 nan 8.280 nan 0.000 0.550 197 I N -0.496 119.544 120.570 -0.882 0.000 2.756 197 I HA -0.222 3.947 4.170 -0.000 0.000 0.262 197 I C 0.686 176.437 176.117 -0.609 0.000 1.225 197 I CA 1.261 61.992 61.300 -0.948 0.000 1.472 197 I CB -0.428 36.843 38.000 -1.215 0.000 1.094 197 I HN 0.253 nan 8.210 nan 0.000 0.454 198 Y N 0.001 120.291 120.300 -0.017 0.000 2.557 198 Y HA 0.291 4.841 4.550 -0.000 0.000 0.247 198 Y C 0.611 176.524 175.900 0.022 0.000 1.164 198 Y CA -0.596 57.548 58.100 0.074 0.000 1.218 198 Y CB 0.365 38.879 38.460 0.089 0.000 1.210 198 Y HN 0.022 nan 8.280 nan 0.000 0.529 199 E N 1.480 121.736 120.200 0.093 0.000 2.171 199 E HA 0.298 4.648 4.350 -0.000 0.000 0.271 199 E C -0.649 175.958 176.600 0.012 0.000 0.916 199 E CA -0.647 55.793 56.400 0.067 0.000 0.774 199 E CB 0.934 30.685 29.700 0.084 0.000 1.128 199 E HN 0.253 nan 8.360 nan 0.000 0.403 200 I N 3.898 124.461 120.570 -0.012 0.000 2.813 200 I HA 0.248 4.418 4.170 -0.000 0.000 0.287 200 I C 0.982 177.062 176.117 -0.062 0.000 1.196 200 I CA 1.753 63.018 61.300 -0.058 0.000 1.421 200 I CB 0.290 38.241 38.000 -0.081 0.000 1.365 200 I HN 0.955 nan 8.210 nan 0.000 0.591 201 G N 4.885 113.629 108.800 -0.093 0.000 2.157 201 G HA2 -0.326 3.633 3.960 -0.000 0.000 0.248 201 G HA3 -0.326 3.633 3.960 -0.000 0.000 0.248 201 G C 0.461 175.327 174.900 -0.057 0.000 0.979 201 G CA 0.559 45.605 45.100 -0.090 0.000 0.650 201 G HN 0.804 nan 8.290 nan 0.000 0.529 202 N N 0.377 119.061 118.700 -0.026 0.000 2.268 202 N HA 0.399 5.139 4.740 -0.000 0.000 0.204 202 N C 1.660 177.164 175.510 -0.009 0.000 1.124 202 N CA 0.497 53.557 53.050 0.016 0.000 0.838 202 N CB 0.158 38.721 38.487 0.127 0.000 0.994 202 N HN 1.154 nan 8.380 nan 0.000 0.489 203 G N 0.497 109.265 108.800 -0.053 0.000 2.148 203 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.254 203 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.254 203 G C -0.200 174.645 174.900 -0.091 0.000 0.981 203 G CA 0.205 45.252 45.100 -0.087 0.000 0.670 203 G HN 0.187 nan 8.290 nan 0.000 0.528 204 V N 0.941 120.824 119.914 -0.052 0.000 2.569 204 V HA 0.708 4.828 4.120 -0.000 0.000 0.301 204 V C -0.325 175.756 176.094 -0.022 0.000 1.044 204 V CA 0.045 62.324 62.300 -0.035 0.000 0.874 204 V CB 1.868 33.650 31.823 -0.069 0.000 1.002 204 V HN 0.825 nan 8.190 nan 0.000 0.424 205 D N 2.959 123.376 120.400 0.028 0.000 2.808 205 D HA 0.215 4.855 4.640 -0.000 0.000 0.294 205 D C 0.360 176.659 176.300 -0.002 0.000 1.278 205 D CA -0.850 53.090 54.000 -0.099 0.000 0.756 205 D CB 1.194 41.917 40.800 -0.128 0.000 1.271 205 D HN 0.248 nan 8.370 nan 0.000 0.425 206 L N 0.598 121.722 121.223 -0.164 0.000 2.042 206 L HA -0.025 4.315 4.340 -0.000 0.000 0.210 206 L C 1.489 178.334 176.870 -0.042 0.000 1.076 206 L CA 1.814 56.644 54.840 -0.017 0.000 0.749 206 L CB -0.398 41.620 42.059 -0.068 0.000 0.893 206 L HN 0.578 nan 8.230 nan 0.000 0.432 207 V N -1.451 118.434 119.914 -0.049 0.000 2.273 207 V HA -0.195 3.925 4.120 -0.000 0.000 0.242 207 V C 2.387 178.555 176.094 0.123 0.000 1.035 207 V CA 1.995 64.254 62.300 -0.069 0.000 1.013 207 V CB -0.992 30.689 31.823 -0.237 0.000 0.652 207 V HN 0.465 nan 8.190 nan 0.000 0.452 208 T N 0.053 114.707 114.554 0.166 0.000 2.746 208 T HA -0.169 4.180 4.350 -0.000 0.000 0.267 208 T C 1.831 176.719 174.700 0.314 0.000 1.039 208 T CA 2.239 64.468 62.100 0.216 0.000 1.142 208 T CB -0.246 68.684 68.868 0.103 0.000 0.866 208 T HN 0.588 nan 8.240 nan 0.000 0.444 209 T N 1.135 115.837 114.554 0.246 0.000 3.031 209 T HA 0.017 4.367 4.350 -0.000 0.000 0.236 209 T C 2.389 177.288 174.700 0.331 0.000 1.005 209 T CA 1.014 63.326 62.100 0.354 0.000 1.230 209 T CB -0.702 68.340 68.868 0.289 0.000 0.913 209 T HN 0.277 nan 8.240 nan 0.000 0.419 210 T N 2.322 116.996 114.554 0.201 0.000 2.701 210 T HA 0.006 4.356 4.350 -0.000 0.000 0.263 210 T C 1.649 176.282 174.700 -0.111 0.000 1.040 210 T CA 1.044 63.208 62.100 0.105 0.000 1.147 210 T CB -0.586 68.326 68.868 0.074 0.000 0.865 210 T HN 0.261 nan 8.240 nan 0.000 0.426 211 F N 2.231 121.860 119.950 -0.536 0.000 2.171 211 F HA 0.035 4.562 4.527 -0.000 0.000 0.300 211 F C 2.329 177.923 175.800 -0.343 0.000 1.090 211 F CA 1.180 58.725 58.000 -0.757 0.000 1.293 211 F CB -0.887 37.625 39.000 -0.812 0.000 1.013 211 F HN 0.164 nan 8.300 nan 0.000 0.486 212 G N -0.274 108.406 108.800 -0.199 0.000 2.459 212 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.217 212 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.217 212 G C 1.672 176.281 174.900 -0.486 0.000 1.183 212 G CA 1.179 46.098 45.100 -0.302 0.000 0.776 212 G HN 0.462 nan 8.290 nan 0.000 0.552 213 H N 0.359 119.261 119.070 -0.280 0.000 2.319 213 H HA -0.070 4.485 4.556 -0.000 0.000 0.299 213 H C 2.961 178.160 175.328 -0.215 0.000 1.092 213 H CA 1.857 57.755 56.048 -0.250 0.000 1.302 213 H CB -0.486 29.236 29.762 -0.066 0.000 1.373 213 H HN 0.292 nan 8.280 nan 0.000 0.497 214 T N 1.036 115.547 114.554 -0.071 0.000 2.737 214 T HA -0.104 4.246 4.350 -0.000 0.000 0.265 214 T C 2.167 176.763 174.700 -0.172 0.000 1.038 214 T CA 0.978 63.050 62.100 -0.046 0.000 1.144 214 T CB -0.312 68.633 68.868 0.128 0.000 0.866 214 T HN 0.095 nan 8.240 nan 0.000 0.434 215 I N 1.478 121.758 120.570 -0.483 0.000 2.546 215 I HA -0.066 4.104 4.170 -0.000 0.000 0.255 215 I C 1.965 177.957 176.117 -0.209 0.000 1.163 215 I CA 0.989 62.004 61.300 -0.476 0.000 1.457 215 I CB -0.237 37.073 38.000 -1.151 0.000 1.092 215 I HN 0.141 nan 8.210 nan 0.000 0.434 216 D N 0.370 120.617 120.400 -0.256 0.000 2.117 216 D HA -0.194 4.446 4.640 -0.000 0.000 0.198 216 D C 2.230 178.512 176.300 -0.030 0.000 0.982 216 D CA 1.844 55.754 54.000 -0.150 0.000 0.828 216 D CB -0.230 40.397 40.800 -0.289 0.000 0.967 216 D HN 0.517 nan 8.370 nan 0.000 0.464 217 I N -1.501 119.056 120.570 -0.022 0.000 2.394 217 I HA -0.092 4.078 4.170 -0.000 0.000 0.251 217 I C 2.165 178.324 176.117 0.069 0.000 1.136 217 I CA 0.642 61.986 61.300 0.073 0.000 1.425 217 I CB -0.427 37.623 38.000 0.084 0.000 1.079 217 I HN 0.054 nan 8.210 nan 0.000 0.425 218 L N 1.442 122.678 121.223 0.022 0.000 2.017 218 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 218 L C 2.681 179.514 176.870 -0.061 0.000 1.073 218 L CA 1.981 56.823 54.840 0.002 0.000 0.745 218 L CB -0.785 41.300 42.059 0.043 0.000 0.894 218 L HN 0.303 nan 8.230 nan 0.000 0.432 219 Q N -2.119 117.660 119.800 -0.035 0.000 2.119 219 Q HA -0.246 4.093 4.340 -0.000 0.000 0.201 219 Q C 2.126 178.017 176.000 -0.182 0.000 0.972 219 Q CA 1.848 57.573 55.803 -0.129 0.000 0.847 219 Q CB -0.380 28.388 28.738 0.050 0.000 0.903 219 Q HN 0.599 nan 8.270 nan 0.000 0.433 220 Y N 0.714 120.939 120.300 -0.125 0.000 2.200 220 Y HA -0.168 4.382 4.550 -0.000 0.000 0.290 220 Y C 1.968 177.729 175.900 -0.232 0.000 1.137 220 Y CA 1.476 59.514 58.100 -0.104 0.000 1.163 220 Y CB -0.011 38.424 38.460 -0.041 0.000 0.988 220 Y HN 0.033 nan 8.280 nan 0.000 0.518 221 M N -0.910 118.564 119.600 -0.211 0.000 2.175 221 M HA -0.137 4.343 4.480 -0.000 0.000 0.264 221 M C 1.838 177.938 176.300 -0.333 0.000 1.063 221 M CA 2.060 57.199 55.300 -0.270 0.000 1.119 221 M CB -0.343 32.198 32.600 -0.098 0.000 1.377 221 M HN 0.407 nan 8.290 nan 0.000 0.415 222 T N -3.603 110.738 114.554 -0.354 0.000 3.107 222 T HA 0.137 4.487 4.350 -0.000 0.000 0.249 222 T C 0.680 175.036 174.700 -0.573 0.000 1.096 222 T CA 0.306 62.184 62.100 -0.370 0.000 1.012 222 T CB -0.162 68.523 68.868 -0.305 0.000 0.977 222 T HN 0.283 nan 8.240 nan 0.000 0.527 223 S N 0.457 115.637 115.700 -0.866 0.000 3.631 223 S HA -0.125 4.345 4.470 -0.000 0.000 0.366 223 S C 0.060 173.640 174.600 -1.700 0.000 0.993 223 S CA 0.674 57.954 58.200 -1.534 0.000 1.167 223 S CB -1.986 60.715 63.200 -0.832 0.000 0.909 223 S HN 0.929 nan 8.310 nan 0.000 0.478 224 S N -0.606 114.242 115.700 -1.421 0.000 2.536 224 S HA 0.733 5.203 4.470 -0.000 0.000 0.271 224 S C -0.634 173.666 174.600 -0.501 0.000 1.134 224 S CA -0.752 56.988 58.200 -0.767 0.000 0.897 224 S CB 1.021 63.959 63.200 -0.438 0.000 1.094 224 S HN 0.310 nan 8.310 nan 0.000 0.473 225 Y N 1.522 121.883 120.300 0.102 0.000 2.408 225 Y HA 0.536 5.086 4.550 -0.000 0.000 0.324 225 Y C 0.203 176.081 175.900 -0.037 0.000 1.302 225 Y CA -0.692 57.479 58.100 0.118 0.000 1.384 225 Y CB 0.565 39.162 38.460 0.228 0.000 1.367 225 Y HN 0.546 nan 8.280 nan 0.000 0.525 226 F N -0.270 119.877 119.950 0.328 0.000 2.375 226 F HA 0.136 4.663 4.527 -0.001 0.000 0.333 226 F C 1.338 177.252 175.800 0.190 0.000 1.104 226 F CA 0.287 58.426 58.000 0.232 0.000 1.149 226 F CB 1.450 40.608 39.000 0.264 0.000 1.190 226 F HN 0.495 nan 8.300 nan 0.000 0.533 227 S N 2.192 118.085 115.700 0.322 0.000 2.444 227 S HA 0.302 4.772 4.470 -0.000 0.000 0.223 227 S C 0.544 175.261 174.600 0.195 0.000 1.054 227 S CA 0.246 58.574 58.200 0.214 0.000 0.947 227 S CB 0.233 63.519 63.200 0.145 0.000 0.850 227 S HN 0.607 nan 8.310 nan 0.000 0.527 228 R N 0.366 120.984 120.500 0.196 0.000 2.744 228 R HA 0.683 5.022 4.340 -0.000 0.000 0.279 228 R C -1.199 175.141 176.300 0.067 0.000 0.977 228 R CA -0.627 55.540 56.100 0.111 0.000 0.906 228 R CB 1.972 32.312 30.300 0.066 0.000 1.197 228 R HN 0.517 nan 8.270 nan 0.000 0.463 229 I N -1.441 119.108 120.570 -0.035 0.000 2.994 229 I HA 0.613 4.783 4.170 -0.000 0.000 0.306 229 I C -1.379 174.610 176.117 -0.214 0.000 1.195 229 I CA -0.884 60.278 61.300 -0.230 0.000 1.001 229 I CB 2.790 40.642 38.000 -0.247 0.000 1.244 229 I HN 0.481 nan 8.210 nan 0.000 0.437 230 N N 2.595 121.090 118.700 -0.341 0.000 2.260 230 N HA 0.857 5.596 4.740 -0.000 0.000 0.293 230 N C -1.570 173.789 175.510 -0.252 0.000 1.058 230 N CA -0.364 52.555 53.050 -0.218 0.000 0.824 230 N CB 2.394 40.792 38.487 -0.148 0.000 1.551 230 N HN 1.089 nan 8.380 nan 0.000 0.475 231 A N 2.588 125.326 122.820 -0.138 0.000 2.435 231 A HA 0.794 5.114 4.320 -0.000 0.000 0.304 231 A C -1.150 176.385 177.584 -0.082 0.000 1.064 231 A CA -0.587 51.395 52.037 -0.091 0.000 0.727 231 A CB 1.177 20.129 19.000 -0.080 0.000 1.284 231 A HN 0.634 nan 8.150 nan 0.000 0.415 232 M N 1.937 121.513 119.600 -0.040 0.000 2.259 232 M HA 0.474 4.954 4.480 -0.000 0.000 0.304 232 M C -1.271 174.953 176.300 -0.127 0.000 1.019 232 M CA -0.641 54.578 55.300 -0.134 0.000 0.922 232 M CB 2.119 34.665 32.600 -0.090 0.000 1.600 232 M HN 0.340 nan 8.290 nan 0.000 0.433 233 V N 3.557 123.295 119.914 -0.294 0.000 2.495 233 V HA 0.576 4.696 4.120 -0.000 0.000 0.298 233 V C -1.024 174.926 176.094 -0.240 0.000 1.031 233 V CA -0.522 61.696 62.300 -0.136 0.000 0.871 233 V CB 1.601 33.342 31.823 -0.137 0.000 0.988 233 V HN 0.596 nan 8.190 nan 0.000 0.432 234 F N 2.625 122.598 119.950 0.038 0.000 2.495 234 F HA 0.511 5.038 4.527 -0.001 0.000 0.327 234 F C 0.413 176.235 175.800 0.037 0.000 1.103 234 F CA -0.773 57.253 58.000 0.043 0.000 0.949 234 F CB 1.706 40.741 39.000 0.058 0.000 1.142 234 F HN 0.425 nan 8.300 nan 0.000 0.457 235 N N 2.102 120.911 118.700 0.181 0.000 3.012 235 N HA 0.176 4.916 4.740 -0.000 0.000 0.270 235 N C -0.021 175.562 175.510 0.122 0.000 1.469 235 N CA -0.077 53.047 53.050 0.124 0.000 0.928 235 N CB -0.196 38.334 38.487 0.072 0.000 1.219 235 N HN 0.413 nan 8.380 nan 0.000 0.492 236 N N 0.709 119.495 118.700 0.143 0.000 2.467 236 N HA 0.166 4.905 4.740 -0.000 0.000 0.184 236 N C -0.193 175.351 175.510 0.057 0.000 1.106 236 N CA 0.526 53.639 53.050 0.105 0.000 0.892 236 N CB 0.541 39.080 38.487 0.086 0.000 0.969 236 N HN 0.563 nan 8.380 nan 0.000 0.454 237 I N 0.923 121.510 120.570 0.028 0.000 2.833 237 I HA 0.215 4.385 4.170 -0.000 0.000 0.286 237 I C -1.834 174.306 176.117 0.038 0.000 1.287 237 I CA -1.508 59.794 61.300 0.004 0.000 1.046 237 I CB 1.770 39.691 38.000 -0.132 0.000 1.612 237 I HN -0.276 nan 8.210 nan 0.000 0.585 238 P HA -0.051 nan 4.420 nan 0.000 0.226 238 P C 0.071 177.397 177.300 0.042 0.000 1.153 238 P CA 1.310 64.438 63.100 0.048 0.000 0.777 238 P CB 0.312 32.039 31.700 0.044 0.000 0.794 239 E N -0.030 120.197 120.200 0.045 0.000 2.241 239 E HA 0.269 4.619 4.350 -0.000 0.000 0.263 239 E C -0.386 176.239 176.600 0.041 0.000 0.882 239 E CA -0.373 56.048 56.400 0.034 0.000 0.769 239 E CB 1.934 31.656 29.700 0.037 0.000 1.185 239 E HN 0.207 nan 8.360 nan 0.000 0.415 240 Q N 1.221 121.026 119.800 0.007 0.000 2.226 240 Q HA 0.282 4.622 4.340 -0.000 0.000 0.256 240 Q C -0.304 175.697 176.000 0.002 0.000 0.962 240 Q CA -0.787 55.020 55.803 0.008 0.000 0.887 240 Q CB 1.779 30.480 28.738 -0.060 0.000 1.282 240 Q HN 0.271 nan 8.270 nan 0.000 0.449 241 E N 2.025 122.244 120.200 0.032 0.000 2.229 241 E HA 0.185 4.535 4.350 -0.000 0.000 0.283 241 E C -0.494 176.103 176.600 -0.005 0.000 1.030 241 E CA -0.283 56.128 56.400 0.019 0.000 0.836 241 E CB 0.893 30.617 29.700 0.040 0.000 1.068 241 E HN 0.441 nan 8.360 nan 0.000 0.401 242 L N 4.487 125.698 121.223 -0.020 0.000 2.453 242 L HA 0.190 4.530 4.340 -0.000 0.000 0.272 242 L C 0.661 177.527 176.870 -0.007 0.000 1.182 242 L CA 0.169 54.993 54.840 -0.026 0.000 0.858 242 L CB -0.032 42.011 42.059 -0.028 0.000 1.120 242 L HN 0.420 nan 8.230 nan 0.000 0.474 243 I N -1.190 119.378 120.570 -0.003 0.000 2.892 243 I HA 0.564 4.734 4.170 -0.000 0.000 0.306 243 I C -0.719 175.401 176.117 0.006 0.000 1.078 243 I CA -1.083 60.221 61.300 0.007 0.000 1.032 243 I CB 1.978 39.989 38.000 0.018 0.000 1.229 243 I HN 0.462 nan 8.210 nan 0.000 0.435 244 D N 1.922 122.327 120.400 0.007 0.000 2.506 244 D HA 0.178 4.817 4.640 -0.000 0.000 0.272 244 D C 0.532 176.838 176.300 0.010 0.000 1.214 244 D CA -0.394 53.610 54.000 0.007 0.000 1.067 244 D CB 0.590 41.393 40.800 0.005 0.000 1.117 244 D HN 0.721 nan 8.370 nan 0.000 0.578 245 E N -0.895 119.311 120.200 0.009 0.000 2.204 245 E HA -0.142 4.207 4.350 -0.000 0.000 0.195 245 E C 1.823 178.431 176.600 0.012 0.000 0.990 245 E CA 0.947 57.354 56.400 0.012 0.000 0.821 245 E CB -0.136 29.570 29.700 0.010 0.000 0.750 245 E HN 0.376 nan 8.360 nan 0.000 0.477 246 R N -0.443 120.063 120.500 0.009 0.000 2.240 246 R HA 0.113 4.453 4.340 -0.000 0.000 0.203 246 R C 1.315 177.619 176.300 0.007 0.000 1.011 246 R CA 0.693 56.797 56.100 0.008 0.000 1.007 246 R CB 0.275 30.578 30.300 0.006 0.000 0.911 246 R HN 0.291 nan 8.270 nan 0.000 0.468 247 G N 0.843 109.649 108.800 0.010 0.000 2.179 247 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.220 247 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.220 247 G C -0.314 174.592 174.900 0.009 0.000 0.990 247 G CA -0.542 44.565 45.100 0.011 0.000 0.646 247 G HN 0.233 nan 8.290 nan 0.000 0.517 248 N N 0.902 119.606 118.700 0.007 0.000 2.518 248 N HA 0.391 5.131 4.740 -0.000 0.000 0.283 248 N C 0.550 176.063 175.510 0.005 0.000 1.119 248 N CA -0.284 52.769 53.050 0.004 0.000 0.983 248 N CB 0.744 39.232 38.487 0.003 0.000 1.139 248 N HN 0.365 nan 8.380 nan 0.000 0.465 249 R N 1.251 121.753 120.500 0.004 0.000 2.594 249 R HA 0.182 4.522 4.340 -0.000 0.000 0.272 249 R C 0.940 177.241 176.300 0.002 0.000 1.074 249 R CA -0.148 55.955 56.100 0.004 0.000 1.105 249 R CB 0.767 31.070 30.300 0.004 0.000 1.008 249 R HN 0.490 nan 8.270 nan 0.000 0.472 250 L N 1.160 122.383 121.223 0.001 0.000 2.640 250 L HA 0.199 4.538 4.340 -0.000 0.000 0.230 250 L C 1.035 177.905 176.870 -0.001 0.000 1.123 250 L CA 0.228 55.068 54.840 -0.001 0.000 0.900 250 L CB 0.358 42.416 42.059 -0.002 0.000 1.146 250 L HN 1.085 nan 8.230 nan 0.000 0.484 251 G N 1.007 109.807 108.800 -0.000 0.000 2.246 251 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.273 251 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.273 251 G C -0.136 174.763 174.900 -0.000 0.000 1.055 251 G CA 0.283 45.383 45.100 -0.000 0.000 0.851 251 G HN 0.370 nan 8.290 nan 0.000 0.500 252 Q N -0.659 119.140 119.800 -0.002 0.000 2.271 252 Q HA 0.638 4.978 4.340 -0.000 0.000 0.268 252 Q C -0.079 175.917 176.000 -0.007 0.000 1.021 252 Q CA -0.668 55.132 55.803 -0.004 0.000 0.802 252 Q CB 1.032 29.766 28.738 -0.006 0.000 1.282 252 Q HN 0.442 nan 8.270 nan 0.000 0.431 253 R N 1.259 121.756 120.500 -0.004 0.000 2.486 253 R HA 0.786 5.126 4.340 -0.000 0.000 0.286 253 R C -0.587 175.704 176.300 -0.015 0.000 0.999 253 R CA -0.733 55.364 56.100 -0.005 0.000 0.993 253 R CB 1.424 31.729 30.300 0.008 0.000 1.084 253 R HN 0.543 nan 8.270 nan 0.000 0.487 254 V N -0.061 119.835 119.914 -0.031 0.000 2.876 254 V HA 0.626 4.746 4.120 -0.000 0.000 0.312 254 V C -2.730 173.342 176.094 -0.037 0.000 1.085 254 V CA -2.960 59.315 62.300 -0.041 0.000 0.945 254 V CB 2.039 33.815 31.823 -0.079 0.000 1.017 254 V HN 0.613 nan 8.190 nan 0.000 0.428 255 P HA 0.482 nan 4.420 nan 0.000 0.282 255 P C -1.296 176.019 177.300 0.025 0.000 1.249 255 P CA -0.417 62.690 63.100 0.010 0.000 0.806 255 P CB 0.874 32.587 31.700 0.021 0.000 0.984 256 K N 0.710 121.140 120.400 0.050 0.000 2.426 256 K HA 0.422 4.741 4.320 -0.000 0.000 0.254 256 K C 0.350 176.998 176.600 0.081 0.000 0.936 256 K CA -0.411 55.940 56.287 0.106 0.000 0.801 256 K CB 1.027 33.610 32.500 0.138 0.000 1.139 256 K HN 0.465 nan 8.250 nan 0.000 0.424 257 T N -0.600 114.000 114.554 0.077 0.000 3.023 257 T HA 0.103 4.453 4.350 -0.000 0.000 0.253 257 T C 0.866 175.575 174.700 0.014 0.000 1.038 257 T CA 0.070 62.193 62.100 0.038 0.000 0.962 257 T CB -0.259 68.622 68.868 0.022 0.000 1.018 257 T HN 0.288 nan 8.240 nan 0.000 0.521 258 V N -0.396 119.521 119.914 0.004 0.000 2.953 258 V HA 0.583 4.703 4.120 -0.000 0.000 0.304 258 V C -2.879 173.167 176.094 -0.080 0.000 1.073 258 V CA -2.607 59.643 62.300 -0.083 0.000 1.064 258 V CB 0.371 32.055 31.823 -0.231 0.000 1.047 258 V HN -0.038 nan 8.190 nan 0.000 0.478 259 P HA 0.294 nan 4.420 nan 0.000 0.274 259 P C -0.753 176.531 177.300 -0.026 0.000 1.231 259 P CA 0.001 63.098 63.100 -0.006 0.000 0.790 259 P CB 0.412 32.128 31.700 0.027 0.000 0.951 260 D N -2.122 118.328 120.400 0.084 0.000 2.433 260 D HA 0.084 4.724 4.640 -0.000 0.000 0.211 260 D C 0.095 176.495 176.300 0.167 0.000 1.114 260 D CA 0.324 54.389 54.000 0.108 0.000 0.837 260 D CB 0.033 40.867 40.800 0.057 0.000 0.984 260 D HN 0.322 nan 8.370 nan 0.000 0.505 261 H N -0.307 118.820 119.070 0.095 0.000 3.079 261 H HA 0.457 5.012 4.556 -0.000 0.000 0.356 261 H C -2.111 173.338 175.328 0.202 0.000 1.221 261 H CA -0.944 55.154 56.048 0.085 0.000 1.185 261 H CB 2.252 31.938 29.762 -0.126 0.000 1.882 261 H HN 0.042 nan 8.280 nan 0.000 0.543 262 L N 5.028 126.265 121.223 0.023 0.000 2.409 262 L HA 0.482 4.822 4.340 -0.000 0.000 0.272 262 L C -1.683 175.304 176.870 0.194 0.000 0.980 262 L CA -0.408 54.495 54.840 0.104 0.000 0.826 262 L CB 1.266 43.234 42.059 -0.150 0.000 1.268 262 L HN 0.461 nan 8.230 nan 0.000 0.407 263 L N 5.634 127.046 121.223 0.316 0.000 2.296 263 L HA 0.570 4.910 4.340 -0.000 0.000 0.286 263 L C -1.152 175.833 176.870 0.191 0.000 1.023 263 L CA -0.454 54.551 54.840 0.275 0.000 0.812 263 L CB 1.587 43.834 42.059 0.313 0.000 1.223 263 L HN 0.662 nan 8.230 nan 0.000 0.421 264 F N 3.941 123.899 119.950 0.013 0.000 2.574 264 F HA 0.489 5.016 4.527 -0.000 0.000 0.313 264 F C -0.983 174.840 175.800 0.038 0.000 1.130 264 F CA -0.260 57.709 58.000 -0.052 0.000 0.936 264 F CB 1.615 40.499 39.000 -0.194 0.000 1.219 264 F HN 0.551 nan 8.300 nan 0.000 0.445 265 Q N 4.923 124.348 119.800 -0.625 0.000 2.389 265 Q HA 0.904 5.244 4.340 -0.000 0.000 0.277 265 Q C -1.358 174.267 176.000 -0.625 0.000 1.082 265 Q CA -1.137 54.433 55.803 -0.389 0.000 0.810 265 Q CB 2.888 31.551 28.738 -0.125 0.000 1.374 265 Q HN 1.010 nan 8.270 nan 0.000 0.422 266 G N 0.486 109.149 108.800 -0.228 0.000 2.488 266 G HA2 0.583 4.542 3.960 -0.000 0.000 0.301 266 G HA3 0.583 4.542 3.960 -0.000 0.000 0.301 266 G C -1.403 173.642 174.900 0.241 0.000 1.339 266 G CA -0.217 44.853 45.100 -0.050 0.000 0.803 266 G HN 0.876 nan 8.290 nan 0.000 0.482 267 T N -1.099 113.647 114.554 0.321 0.000 2.861 267 T HA 0.686 5.036 4.350 -0.000 0.000 0.287 267 T C -0.130 174.680 174.700 0.183 0.000 1.003 267 T CA -0.661 61.567 62.100 0.214 0.000 0.977 267 T CB 1.515 70.457 68.868 0.124 0.000 0.996 267 T HN 0.516 nan 8.240 nan 0.000 0.448 268 L N 3.860 125.071 121.223 -0.020 0.000 2.380 268 L HA 0.263 4.602 4.340 -0.000 0.000 0.273 268 L C 1.854 178.691 176.870 -0.054 0.000 1.138 268 L CA -0.745 53.980 54.840 -0.193 0.000 0.832 268 L CB 0.587 42.487 42.059 -0.265 0.000 1.124 268 L HN 0.712 nan 8.230 nan 0.000 0.454 269 L N 2.097 123.309 121.223 -0.018 0.000 2.013 269 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 269 L C 0.772 177.644 176.870 0.004 0.000 1.073 269 L CA 1.252 56.116 54.840 0.041 0.000 0.753 269 L CB -0.207 41.914 42.059 0.104 0.000 0.890 269 L HN 0.716 nan 8.230 nan 0.000 0.432 270 N N 0.623 119.294 118.700 -0.048 0.000 2.415 270 N HA 0.221 4.961 4.740 -0.000 0.000 0.250 270 N C 0.753 176.230 175.510 -0.056 0.000 1.127 270 N CA 0.966 53.981 53.050 -0.058 0.000 0.945 270 N CB 0.749 39.169 38.487 -0.110 0.000 1.196 270 N HN 0.373 nan 8.380 nan 0.000 0.499 271 G N 2.444 111.228 108.800 -0.025 0.000 2.176 271 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.232 271 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.232 271 G C 0.484 175.381 174.900 -0.005 0.000 0.986 271 G CA 0.041 45.130 45.100 -0.018 0.000 0.643 271 G HN 0.694 nan 8.290 nan 0.000 0.522 272 N N -1.437 117.264 118.700 0.001 0.000 2.727 272 N HA -0.174 4.565 4.740 -0.000 0.000 0.249 272 N C 0.292 175.814 175.510 0.021 0.000 1.048 272 N CA 1.081 54.143 53.050 0.019 0.000 0.714 272 N CB -1.261 37.240 38.487 0.024 0.000 0.959 272 N HN 1.124 nan 8.380 nan 0.000 0.544 273 V N 1.106 121.023 119.914 0.005 0.000 2.521 273 V HA 0.234 4.354 4.120 -0.000 0.000 0.286 273 V C -1.685 174.441 176.094 0.054 0.000 1.034 273 V CA -0.937 61.373 62.300 0.016 0.000 1.045 273 V CB 0.899 32.713 31.823 -0.014 0.000 0.974 273 V HN 0.213 nan 8.190 nan 0.000 0.480 274 P HA 0.200 nan 4.420 nan 0.000 0.271 274 P C -0.778 176.603 177.300 0.135 0.000 1.226 274 P CA 0.092 63.248 63.100 0.093 0.000 0.765 274 P CB 0.642 32.384 31.700 0.070 0.000 0.835 275 V N 3.006 123.037 119.914 0.196 0.000 2.531 275 V HA 0.478 4.598 4.120 -0.000 0.000 0.301 275 V C 0.012 176.261 176.094 0.260 0.000 1.034 275 V CA -0.403 62.063 62.300 0.276 0.000 0.865 275 V CB 1.872 33.987 31.823 0.487 0.000 0.995 275 V HN 0.510 nan 8.190 nan 0.000 0.424 276 S N 4.056 119.896 115.700 0.234 0.000 2.519 276 S HA 0.696 5.165 4.470 -0.000 0.000 0.309 276 S C -0.748 174.003 174.600 0.252 0.000 1.100 276 S CA -0.311 58.012 58.200 0.204 0.000 1.059 276 S CB 0.858 64.138 63.200 0.133 0.000 1.008 276 S HN 0.819 nan 8.310 nan 0.000 0.478 277 C N 2.931 122.420 119.300 0.315 0.000 2.626 277 C HA 0.871 5.330 4.460 -0.000 0.000 0.310 277 C C -0.119 175.018 174.990 0.246 0.000 1.191 277 C CA -0.732 58.485 59.018 0.331 0.000 1.517 277 C CB 1.282 29.372 27.740 0.583 0.000 2.102 277 C HN 0.809 nan 8.230 nan 0.000 0.479 278 S N 1.427 117.190 115.700 0.105 0.000 2.677 278 S HA 0.748 5.218 4.470 -0.000 0.000 0.283 278 S C -1.533 172.955 174.600 -0.188 0.000 1.159 278 S CA -0.271 57.960 58.200 0.052 0.000 1.001 278 S CB 0.311 63.559 63.200 0.080 0.000 1.032 278 S HN 0.511 nan 8.310 nan 0.000 0.487 279 F N 3.912 123.710 119.950 -0.255 0.000 2.449 279 F HA 0.485 5.012 4.527 -0.000 0.000 0.342 279 F C 0.503 175.935 175.800 -0.613 0.000 1.127 279 F CA -0.704 57.123 58.000 -0.288 0.000 0.975 279 F CB 1.677 40.593 39.000 -0.140 0.000 1.146 279 F HN 0.361 nan 8.300 nan 0.000 0.444 280 K N 1.676 121.928 120.400 -0.247 0.000 2.144 280 K HA 0.373 4.693 4.320 -0.000 0.000 0.270 280 K C 1.168 177.776 176.600 0.014 0.000 1.005 280 K CA -0.224 55.989 56.287 -0.125 0.000 0.932 280 K CB 1.188 33.698 32.500 0.016 0.000 1.021 280 K HN 0.785 nan 8.250 nan 0.000 0.462 281 G N 1.483 110.324 108.800 0.068 0.000 2.586 281 G HA2 0.029 3.989 3.960 -0.000 0.000 0.218 281 G HA3 0.029 3.989 3.960 -0.000 0.000 0.218 281 G C 0.581 175.548 174.900 0.111 0.000 1.216 281 G CA 0.977 46.164 45.100 0.145 0.000 0.786 281 G HN 0.903 nan 8.290 nan 0.000 0.583 287 K N 0.663 121.043 120.400 -0.033 0.000 2.262 287 K HA 0.262 4.582 4.320 -0.000 0.000 0.200 287 K C -0.230 176.158 176.600 -0.354 0.000 1.058 287 K CA 0.999 57.168 56.287 -0.196 0.000 0.974 287 K CB 0.376 32.747 32.500 -0.214 0.000 0.910 287 K HN 0.369 nan 8.250 nan 0.000 0.484 288 F N 2.340 122.286 119.950 -0.005 0.000 2.550 288 F HA 0.303 4.830 4.527 -0.000 0.000 0.312 288 F C -0.181 175.612 175.800 -0.012 0.000 1.256 288 F CA -0.757 57.238 58.000 -0.008 0.000 1.182 288 F CB 0.445 39.441 39.000 -0.007 0.000 1.383 288 F HN -0.091 nan 8.300 nan 0.000 0.541 289 T N -2.247 112.359 114.554 0.086 0.000 2.880 289 T HA 0.454 4.804 4.350 -0.000 0.000 0.279 289 T C 0.070 174.792 174.700 0.037 0.000 0.990 289 T CA -1.120 61.013 62.100 0.056 0.000 0.938 289 T CB 1.250 70.128 68.868 0.016 0.000 1.206 289 T HN -0.139 nan 8.240 nan 0.000 0.573 290 K N 1.335 121.742 120.400 0.012 0.000 2.156 290 K HA 0.321 4.640 4.320 -0.000 0.000 0.271 290 K C 0.838 177.420 176.600 -0.030 0.000 0.995 290 K CA -0.533 55.750 56.287 -0.007 0.000 0.890 290 K CB 1.392 33.885 32.500 -0.011 0.000 1.073 290 K HN 0.666 nan 8.250 nan 0.000 0.454 291 N N 1.573 120.251 118.700 -0.036 0.000 2.244 291 N HA -0.087 4.652 4.740 -0.000 0.000 0.183 291 N C -0.217 175.254 175.510 -0.066 0.000 1.016 291 N CA 0.833 53.850 53.050 -0.054 0.000 0.866 291 N CB 0.267 38.724 38.487 -0.050 0.000 0.980 291 N HN 0.356 nan 8.380 nan 0.000 0.430 292 L N 0.449 121.638 121.223 -0.057 0.000 2.526 292 L HA 0.480 4.820 4.340 -0.000 0.000 0.263 292 L C -1.742 175.096 176.870 -0.055 0.000 0.943 292 L CA -0.851 53.949 54.840 -0.067 0.000 0.859 292 L CB 1.499 43.548 42.059 -0.016 0.000 1.313 292 L HN -0.094 nan 8.230 nan 0.000 0.406 293 V N 3.623 123.495 119.914 -0.070 0.000 2.686 293 V HA 0.666 4.786 4.120 -0.000 0.000 0.306 293 V C -1.021 175.054 176.094 -0.031 0.000 1.065 293 V CA -0.527 61.751 62.300 -0.038 0.000 0.894 293 V CB 2.145 33.953 31.823 -0.026 0.000 1.004 293 V HN 0.645 nan 8.190 nan 0.000 0.424 294 I N 4.277 124.843 120.570 -0.007 0.000 2.382 294 I HA 0.511 4.681 4.170 -0.000 0.000 0.285 294 I C -1.046 175.058 176.117 -0.021 0.000 1.007 294 I CA -0.277 61.024 61.300 0.001 0.000 1.142 294 I CB 1.699 39.712 38.000 0.022 0.000 1.289 294 I HN 0.594 nan 8.210 nan 0.000 0.453 295 D N 7.887 128.252 120.400 -0.059 0.000 2.349 295 D HA 0.488 5.128 4.640 -0.000 0.000 0.232 295 D C -0.274 175.829 176.300 -0.328 0.000 1.071 295 D CA -0.050 53.838 54.000 -0.186 0.000 0.832 295 D CB 2.154 42.845 40.800 -0.181 0.000 1.086 295 D HN 0.314 nan 8.370 nan 0.000 0.504 296 I N 3.454 123.841 120.570 -0.306 0.000 2.355 296 I HA 0.131 4.301 4.170 -0.000 0.000 0.288 296 I C -0.063 175.881 176.117 -0.288 0.000 0.999 296 I CA -0.717 60.439 61.300 -0.239 0.000 1.163 296 I CB 1.063 39.014 38.000 -0.081 0.000 1.316 296 I HN 0.156 nan 8.210 nan 0.000 0.454 297 H N 5.381 124.470 119.070 0.031 0.000 2.594 297 H HA 0.405 4.961 4.556 -0.000 0.000 0.304 297 H C 0.312 175.651 175.328 0.019 0.000 1.068 297 H CA -0.360 55.701 56.048 0.022 0.000 1.308 297 H CB 1.590 31.355 29.762 0.006 0.000 1.409 297 H HN 0.755 nan 8.280 nan 0.000 0.460 298 G N 0.920 109.790 108.800 0.116 0.000 2.491 298 G HA2 0.201 4.161 3.960 -0.000 0.000 0.327 298 G HA3 0.201 4.161 3.960 -0.000 0.000 0.327 298 G C 1.045 175.981 174.900 0.060 0.000 1.189 298 G CA -0.388 44.754 45.100 0.071 0.000 0.956 298 G HN 0.548 nan 8.290 nan 0.000 0.491 299 T N -2.067 112.509 114.554 0.037 0.000 2.995 299 T HA 0.021 4.371 4.350 -0.000 0.000 0.269 299 T C 1.698 176.413 174.700 0.026 0.000 1.091 299 T CA 1.111 63.226 62.100 0.025 0.000 1.128 299 T CB 0.029 68.906 68.868 0.015 0.000 0.891 299 T HN 0.453 nan 8.240 nan 0.000 0.492 300 K N -0.118 120.301 120.400 0.032 0.000 2.329 300 K HA 0.329 4.648 4.320 -0.000 0.000 0.198 300 K C 0.839 177.488 176.600 0.083 0.000 1.085 300 K CA 0.178 56.493 56.287 0.047 0.000 0.961 300 K CB 0.652 33.157 32.500 0.009 0.000 0.971 300 K HN 0.169 nan 8.250 nan 0.000 0.502 301 R N 0.492 121.035 120.500 0.071 0.000 2.764 301 R HA 0.264 4.604 4.340 -0.000 0.000 0.270 301 R C -1.630 174.750 176.300 0.133 0.000 1.014 301 R CA -0.832 55.337 56.100 0.116 0.000 0.904 301 R CB 1.772 32.124 30.300 0.087 0.000 1.236 301 R HN -0.072 nan 8.270 nan 0.000 0.466 302 D N 1.225 121.741 120.400 0.194 0.000 2.181 302 D HA 0.436 5.075 4.640 -0.000 0.000 0.248 302 D C -0.904 175.558 176.300 0.269 0.000 1.020 302 D CA -0.415 53.703 54.000 0.197 0.000 0.891 302 D CB 1.854 42.760 40.800 0.176 0.000 1.187 302 D HN 0.198 nan 8.370 nan 0.000 0.443 303 L N 0.985 122.305 121.223 0.161 0.000 2.386 303 L HA 0.505 4.844 4.340 -0.000 0.000 0.271 303 L C -1.098 175.843 176.870 0.119 0.000 0.993 303 L CA -0.609 54.320 54.840 0.150 0.000 0.819 303 L CB 1.506 43.619 42.059 0.089 0.000 1.294 303 L HN 0.159 nan 8.230 nan 0.000 0.414 304 K N 5.449 125.946 120.400 0.161 0.000 2.471 304 K HA 0.534 4.854 4.320 -0.000 0.000 0.252 304 K C -2.034 174.615 176.600 0.081 0.000 0.938 304 K CA -0.615 55.747 56.287 0.125 0.000 0.796 304 K CB 1.727 34.366 32.500 0.231 0.000 1.161 304 K HN 0.617 nan 8.250 nan 0.000 0.425 305 L N 3.582 124.833 121.223 0.047 0.000 2.307 305 L HA 0.476 4.816 4.340 -0.000 0.000 0.284 305 L C -0.424 176.443 176.870 -0.005 0.000 1.023 305 L CA -0.450 54.404 54.840 0.024 0.000 0.810 305 L CB 1.813 43.895 42.059 0.039 0.000 1.231 305 L HN 0.673 nan 8.230 nan 0.000 0.423 306 E N 1.171 121.344 120.200 -0.044 0.000 2.392 306 E HA 0.867 5.217 4.350 -0.000 0.000 0.269 306 E C -0.643 175.910 176.600 -0.080 0.000 0.924 306 E CA -1.054 55.318 56.400 -0.047 0.000 0.784 306 E CB 2.614 32.293 29.700 -0.035 0.000 1.292 306 E HN 0.645 nan 8.360 nan 0.000 0.447 307 G N 0.605 109.373 108.800 -0.053 0.000 2.623 307 G HA2 0.482 4.442 3.960 -0.000 0.000 0.290 307 G HA3 0.482 4.442 3.960 -0.000 0.000 0.290 307 G C -1.636 173.249 174.900 -0.026 0.000 1.437 307 G CA -0.500 44.572 45.100 -0.046 0.000 0.798 307 G HN 0.365 nan 8.290 nan 0.000 0.488 314 I N 1.971 122.575 120.570 0.057 0.000 2.353 314 I HA 0.216 4.386 4.170 -0.000 0.000 0.293 314 I C 1.258 177.263 176.117 -0.187 0.000 0.992 314 I CA 0.126 61.403 61.300 -0.038 0.000 1.268 314 I CB 0.989 39.003 38.000 0.025 0.000 1.387 314 I HN 0.582 nan 8.210 nan 0.000 0.478 315 S N 3.563 119.036 115.700 -0.379 0.000 2.787 315 S HA 0.270 4.739 4.470 -0.000 0.000 0.255 315 S C 0.091 174.339 174.600 -0.588 0.000 1.051 315 S CA -0.448 57.502 58.200 -0.417 0.000 1.124 315 S CB 0.118 63.303 63.200 -0.025 0.000 1.104 315 S HN 0.647 nan 8.310 nan 0.000 0.623 316 N N 0.431 118.734 118.700 -0.662 0.000 2.452 316 N HA 0.586 5.325 4.740 -0.000 0.000 0.277 316 N C -2.212 173.216 175.510 -0.137 0.000 1.078 316 N CA -0.422 52.451 53.050 -0.295 0.000 0.947 316 N CB 2.007 40.399 38.487 -0.159 0.000 1.655 316 N HN 0.260 nan 8.380 nan 0.000 0.490 317 L N 3.595 124.894 121.223 0.127 0.000 2.356 317 L HA 0.779 5.119 4.340 -0.000 0.000 0.277 317 L C -1.615 175.329 176.870 0.123 0.000 0.996 317 L CA -0.643 54.312 54.840 0.192 0.000 0.822 317 L CB 1.632 43.918 42.059 0.378 0.000 1.256 317 L HN 0.316 nan 8.230 nan 0.000 0.413 318 V N 6.025 125.956 119.914 0.028 0.000 2.656 318 V HA 0.553 4.673 4.120 -0.000 0.000 0.307 318 V C -0.362 175.614 176.094 -0.196 0.000 1.051 318 V CA -0.587 61.627 62.300 -0.142 0.000 0.893 318 V CB 1.821 33.485 31.823 -0.264 0.000 0.999 318 V HN 0.649 nan 8.190 nan 0.000 0.426 319 L N 4.605 125.678 121.223 -0.250 0.000 2.365 319 L HA 0.656 4.996 4.340 -0.000 0.000 0.273 319 L C -1.505 175.251 176.870 -0.189 0.000 1.000 319 L CA -0.523 54.268 54.840 -0.081 0.000 0.819 319 L CB 2.018 44.151 42.059 0.123 0.000 1.284 319 L HN 0.593 nan 8.230 nan 0.000 0.418 320 Y N 2.110 122.488 120.300 0.130 0.000 2.406 320 Y HA 0.478 5.027 4.550 -0.000 0.000 0.340 320 Y C -0.793 175.191 175.900 0.141 0.000 0.975 320 Y CA -0.801 57.369 58.100 0.117 0.000 1.056 320 Y CB 1.891 40.395 38.460 0.074 0.000 1.210 320 Y HN 0.388 nan 8.280 nan 0.000 0.448 321 Y N 2.357 122.753 120.300 0.159 0.000 2.536 321 Y HA 0.781 5.331 4.550 -0.000 0.000 0.347 321 Y C -0.592 175.346 175.900 0.064 0.000 1.000 321 Y CA -0.754 57.386 58.100 0.068 0.000 1.051 321 Y CB 1.895 40.357 38.460 0.002 0.000 1.259 321 Y HN 0.677 nan 8.280 nan 0.000 0.468 343 Y N 1.219 121.520 120.300 0.001 0.000 2.330 343 Y HA 0.471 5.021 4.550 -0.000 0.000 0.387 343 Y C 0.091 175.992 175.900 0.001 0.000 1.365 343 Y CA -0.878 57.222 58.100 0.001 0.000 1.828 343 Y CB 0.341 38.801 38.460 -0.001 0.000 1.696 343 Y HN -0.122 nan 8.280 nan 0.000 0.616 344 D N 0.494 121.006 120.400 0.186 0.000 2.317 344 D HA 0.355 4.995 4.640 -0.000 0.000 0.252 344 D C -0.275 176.061 176.300 0.061 0.000 1.174 344 D CA -0.032 54.022 54.000 0.091 0.000 0.866 344 D CB 1.144 41.983 40.800 0.065 0.000 1.127 344 D HN 0.580 nan 8.370 nan 0.000 0.467 345 A N 1.954 124.797 122.820 0.039 0.000 2.313 345 A HA 0.707 5.026 4.320 -0.000 0.000 0.261 345 A C 0.564 178.160 177.584 0.020 0.000 1.090 345 A CA -0.247 51.803 52.037 0.022 0.000 0.807 345 A CB 0.708 19.718 19.000 0.017 0.000 1.055 345 A HN 0.521 nan 8.150 nan 0.000 0.492 346 G N -0.111 108.697 108.800 0.014 0.000 2.687 346 G HA2 0.535 4.494 3.960 -0.000 0.000 0.301 346 G HA3 0.535 4.494 3.960 -0.000 0.000 0.301 346 G C -1.062 173.851 174.900 0.021 0.000 1.416 346 G CA -0.531 44.575 45.100 0.010 0.000 1.005 346 G HN 0.728 nan 8.290 nan 0.000 0.509 347 K N 1.896 122.315 120.400 0.033 0.000 2.502 347 K HA 0.390 4.709 4.320 -0.000 0.000 0.254 347 K C -0.595 176.050 176.600 0.075 0.000 0.947 347 K CA -0.586 55.744 56.287 0.071 0.000 0.834 347 K CB 1.213 33.785 32.500 0.121 0.000 1.112 347 K HN 0.421 nan 8.250 nan 0.000 0.427 348 E N 4.686 124.929 120.200 0.072 0.000 2.191 348 E HA 0.394 4.744 4.350 -0.000 0.000 0.274 348 E C -0.362 176.326 176.600 0.148 0.000 0.948 348 E CA -0.721 55.730 56.400 0.086 0.000 0.802 348 E CB 2.091 31.825 29.700 0.058 0.000 1.137 348 E HN 0.523 nan 8.360 nan 0.000 0.397 349 I N 2.697 123.395 120.570 0.212 0.000 2.478 349 I HA 0.317 4.487 4.170 -0.000 0.000 0.287 349 I C -0.399 175.813 176.117 0.159 0.000 1.042 349 I CA -0.571 60.839 61.300 0.184 0.000 1.067 349 I CB 1.796 39.918 38.000 0.203 0.000 1.233 349 I HN 0.325 nan 8.210 nan 0.000 0.431 350 M N 6.859 126.512 119.600 0.088 0.000 2.227 350 M HA 0.457 4.937 4.480 -0.000 0.000 0.335 350 M C -1.235 175.051 176.300 -0.025 0.000 1.053 350 M CA -0.251 55.045 55.300 -0.007 0.000 0.973 350 M CB 1.643 34.238 32.600 -0.008 0.000 1.623 350 M HN 0.505 nan 8.290 nan 0.000 0.434 351 E N 3.835 123.997 120.200 -0.063 0.000 2.187 351 E HA 0.564 4.914 4.350 -0.000 0.000 0.268 351 E C -1.345 175.229 176.600 -0.043 0.000 0.896 351 E CA -1.020 55.370 56.400 -0.017 0.000 0.766 351 E CB 2.705 32.422 29.700 0.030 0.000 1.142 351 E HN 0.450 nan 8.360 nan 0.000 0.408 352 V N 2.964 122.886 119.914 0.014 0.000 2.495 352 V HA 0.238 4.357 4.120 -0.000 0.000 0.298 352 V C -1.244 174.948 176.094 0.164 0.000 1.031 352 V CA -0.915 61.415 62.300 0.051 0.000 0.871 352 V CB 0.987 32.825 31.823 0.025 0.000 0.988 352 V HN 0.636 nan 8.190 nan 0.000 0.432 353 Y N 4.814 125.162 120.300 0.080 0.000 2.334 353 Y HA 0.721 5.271 4.550 -0.000 0.000 0.336 353 Y C -0.646 175.439 175.900 0.309 0.000 0.960 353 Y CA -0.646 57.532 58.100 0.129 0.000 1.164 353 Y CB 1.017 39.526 38.460 0.083 0.000 1.155 353 Y HN 0.834 nan 8.280 nan 0.000 0.478 354 H N 6.060 124.984 119.070 -0.244 0.000 3.149 354 H HA 0.413 4.969 4.556 -0.000 0.000 0.334 354 H C -2.048 173.165 175.328 -0.192 0.000 1.000 354 H CA -0.754 55.242 56.048 -0.087 0.000 1.415 354 H CB 0.776 30.535 29.762 -0.006 0.000 1.819 354 H HN 0.746 nan 8.280 nan 0.000 0.486 355 L N 6.458 127.327 121.223 -0.590 0.000 2.282 355 L HA 0.428 4.768 4.340 -0.000 0.000 0.287 355 L C 0.424 176.984 176.870 -0.516 0.000 1.075 355 L CA -0.627 53.906 54.840 -0.511 0.000 0.839 355 L CB 0.316 42.081 42.059 -0.490 0.000 1.219 355 L HN 0.475 nan 8.230 nan 0.000 0.434 356 R N 3.455 123.685 120.500 -0.449 0.000 2.590 356 R HA 0.140 4.479 4.340 -0.000 0.000 0.274 356 R C 0.138 176.400 176.300 -0.063 0.000 1.061 356 R CA -0.521 55.442 56.100 -0.228 0.000 1.081 356 R CB 0.112 30.385 30.300 -0.044 0.000 0.984 356 R HN 0.593 nan 8.270 nan 0.000 0.448 357 N N -0.024 118.682 118.700 0.010 0.000 2.829 357 N HA -0.241 4.499 4.740 -0.000 0.000 0.250 357 N C -1.099 174.450 175.510 0.066 0.000 1.090 357 N CA 0.993 54.063 53.050 0.033 0.000 0.781 357 N CB -1.511 36.986 38.487 0.017 0.000 1.124 357 N HN 0.642 nan 8.380 nan 0.000 0.559 358 Y N 1.906 122.180 120.300 -0.043 0.000 2.336 358 Y HA 0.372 4.922 4.550 -0.000 0.000 0.335 358 Y C 0.454 176.371 175.900 0.029 0.000 1.046 358 Y CA -0.878 57.212 58.100 -0.016 0.000 1.198 358 Y CB 0.519 38.970 38.460 -0.015 0.000 1.182 358 Y HN -0.017 nan 8.280 nan 0.000 0.502 359 N N 5.114 123.501 118.700 -0.522 0.000 2.521 359 N HA 0.197 4.937 4.740 -0.000 0.000 0.236 359 N C 0.457 175.553 175.510 -0.690 0.000 1.067 359 N CA 0.515 53.312 53.050 -0.421 0.000 0.939 359 N CB 1.012 39.346 38.487 -0.255 0.000 1.201 359 N HN 0.903 nan 8.380 nan 0.000 0.511 360 A N 4.746 127.321 122.820 -0.407 0.000 1.902 360 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 360 A C 2.059 179.597 177.584 -0.077 0.000 1.181 360 A CA 0.952 52.888 52.037 -0.169 0.000 0.623 360 A CB -0.457 18.637 19.000 0.156 0.000 0.818 360 A HN 0.755 nan 8.150 nan 0.000 0.443 361 I N 0.130 120.668 120.570 -0.053 0.000 2.068 361 I HA -0.313 3.856 4.170 -0.000 0.000 0.238 361 I C 2.529 178.656 176.117 0.016 0.000 1.046 361 I CA 2.146 63.452 61.300 0.011 0.000 1.306 361 I CB -0.587 37.427 38.000 0.024 0.000 1.023 361 I HN 0.359 nan 8.210 nan 0.000 0.399 362 V N -1.068 118.823 119.914 -0.039 0.000 2.535 362 V HA 0.145 4.264 4.120 -0.000 0.000 0.246 362 V C 2.384 178.476 176.094 -0.004 0.000 1.045 362 V CA 1.290 63.580 62.300 -0.016 0.000 1.058 362 V CB -1.552 30.243 31.823 -0.046 0.000 0.689 362 V HN 0.408 nan 8.190 nan 0.000 0.461 363 G N 1.184 109.899 108.800 -0.142 0.000 2.491 363 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.218 363 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.218 363 G C 1.393 176.416 174.900 0.205 0.000 1.180 363 G CA 1.379 46.439 45.100 -0.067 0.000 0.774 363 G HN 0.555 nan 8.290 nan 0.000 0.562 364 N N 0.663 119.475 118.700 0.186 0.000 2.084 364 N HA -0.076 4.663 4.740 -0.000 0.000 0.190 364 N C 2.082 177.714 175.510 0.204 0.000 1.030 364 N CA 0.886 54.077 53.050 0.235 0.000 0.849 364 N CB -0.400 38.211 38.487 0.206 0.000 1.012 364 N HN 0.270 nan 8.380 nan 0.000 0.423 365 I N 0.805 121.479 120.570 0.173 0.000 2.361 365 I HA -0.213 3.957 4.170 -0.000 0.000 0.251 365 I C 2.317 178.587 176.117 0.253 0.000 1.133 365 I CA 1.022 62.429 61.300 0.178 0.000 1.413 365 I CB -0.548 37.499 38.000 0.078 0.000 1.073 365 I HN 0.342 nan 8.210 nan 0.000 0.424 366 H N 1.292 120.441 119.070 0.131 0.000 2.353 366 H HA -0.093 4.462 4.556 -0.000 0.000 0.300 366 H C 2.281 177.723 175.328 0.190 0.000 1.090 366 H CA 1.615 57.740 56.048 0.128 0.000 1.327 366 H CB 0.199 30.001 29.762 0.068 0.000 1.383 366 H HN 0.235 nan 8.280 nan 0.000 0.508 367 R N -0.124 120.523 120.500 0.245 0.000 2.189 367 R HA -0.080 4.260 4.340 -0.000 0.000 0.218 367 R C 2.415 178.794 176.300 0.132 0.000 1.074 367 R CA 0.706 56.922 56.100 0.193 0.000 0.991 367 R CB -0.044 30.397 30.300 0.236 0.000 0.883 367 R HN 0.206 nan 8.270 nan 0.000 0.457 368 L N -0.401 120.897 121.223 0.125 0.000 2.027 368 L HA -0.130 4.210 4.340 -0.000 0.000 0.206 368 L C 1.619 178.453 176.870 -0.060 0.000 1.074 368 L CA 1.751 56.613 54.840 0.037 0.000 0.745 368 L CB -0.626 41.452 42.059 0.032 0.000 0.898 368 L HN 0.059 nan 8.230 nan 0.000 0.433 369 Y N -0.175 120.074 120.300 -0.084 0.000 2.128 369 Y HA -0.330 4.220 4.550 -0.000 0.000 0.284 369 Y C 2.892 178.810 175.900 0.030 0.000 1.154 369 Y CA 2.137 60.160 58.100 -0.129 0.000 1.149 369 Y CB -0.436 37.863 38.460 -0.268 0.000 0.976 369 Y HN 0.355 nan 8.280 nan 0.000 0.505 370 Q N 0.347 120.222 119.800 0.125 0.000 2.061 370 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 370 Q C 2.425 178.537 176.000 0.187 0.000 0.984 370 Q CA 2.373 58.260 55.803 0.141 0.000 0.846 370 Q CB -0.494 28.280 28.738 0.060 0.000 0.902 370 Q HN 0.442 nan 8.270 nan 0.000 0.421 371 S N -0.904 114.892 115.700 0.160 0.000 2.419 371 S HA -0.107 4.362 4.470 -0.000 0.000 0.233 371 S C 1.907 176.678 174.600 0.286 0.000 1.016 371 S CA 1.023 59.353 58.200 0.217 0.000 0.974 371 S CB -0.482 62.848 63.200 0.216 0.000 0.786 371 S HN 0.464 nan 8.310 nan 0.000 0.492 372 I N 2.460 123.103 120.570 0.123 0.000 2.162 372 I HA -0.154 4.016 4.170 -0.000 0.000 0.238 372 I C 3.095 179.330 176.117 0.197 0.000 1.076 372 I CA 1.440 62.742 61.300 0.003 0.000 1.353 372 I CB -0.696 37.090 38.000 -0.356 0.000 1.063 372 I HN 0.551 nan 8.210 nan 0.000 0.408 373 S N 0.502 116.327 115.700 0.209 0.000 2.382 373 S HA -0.222 4.247 4.470 -0.000 0.000 0.228 373 S C 1.602 176.354 174.600 0.253 0.000 1.027 373 S CA 1.611 59.884 58.200 0.122 0.000 0.991 373 S CB -0.537 62.776 63.200 0.189 0.000 0.823 373 S HN 0.339 nan 8.310 nan 0.000 0.469 374 D N 0.882 121.455 120.400 0.289 0.000 2.144 374 D HA -0.023 4.616 4.640 -0.000 0.000 0.199 374 D C 1.454 177.919 176.300 0.274 0.000 0.984 374 D CA 1.029 55.190 54.000 0.268 0.000 0.834 374 D CB -0.536 40.403 40.800 0.231 0.000 0.955 374 D HN 0.533 nan 8.370 nan 0.000 0.465 375 F N 0.654 120.726 119.950 0.204 0.000 2.113 375 F HA -0.163 4.364 4.527 -0.000 0.000 0.297 375 F C 2.345 178.249 175.800 0.174 0.000 1.103 375 F CA 1.548 59.685 58.000 0.227 0.000 1.248 375 F CB -0.558 38.692 39.000 0.417 0.000 0.999 375 F HN 0.027 nan 8.300 nan 0.000 0.475 376 H N -1.052 117.920 119.070 -0.164 0.000 2.423 376 H HA -0.065 4.491 4.556 -0.000 0.000 0.297 376 H C 1.280 176.296 175.328 -0.520 0.000 1.075 376 H CA 2.218 57.979 56.048 -0.478 0.000 1.342 376 H CB -0.450 28.964 29.762 -0.580 0.000 1.395 376 H HN 0.363 nan 8.280 nan 0.000 0.530 377 F N -0.883 118.993 119.950 -0.124 0.000 2.678 377 F HA 0.181 4.708 4.527 -0.000 0.000 0.305 377 F C 0.801 176.538 175.800 -0.105 0.000 1.090 377 F CA -0.190 57.717 58.000 -0.155 0.000 1.272 377 F CB 0.361 39.331 39.000 -0.049 0.000 1.060 377 F HN 0.041 nan 8.300 nan 0.000 0.576 378 N N 1.371 120.098 118.700 0.044 0.000 2.696 378 N HA -0.177 4.562 4.740 -0.000 0.000 0.256 378 N C 0.725 176.282 175.510 0.078 0.000 1.031 378 N CA 0.889 53.961 53.050 0.038 0.000 0.730 378 N CB -1.065 37.412 38.487 -0.016 0.000 0.894 378 N HN 0.227 nan 8.380 nan 0.000 0.544 379 T N -0.462 114.162 114.554 0.117 0.000 3.007 379 T HA -0.092 4.258 4.350 -0.000 0.000 0.270 379 T C 1.646 176.385 174.700 0.065 0.000 1.107 379 T CA 1.058 63.215 62.100 0.095 0.000 1.118 379 T CB 0.135 69.073 68.868 0.115 0.000 0.889 379 T HN 0.385 nan 8.240 nan 0.000 0.506 380 K N 0.583 121.023 120.400 0.067 0.000 2.426 380 K HA 0.110 4.429 4.320 -0.000 0.000 0.193 380 K C 0.477 177.097 176.600 0.033 0.000 1.028 380 K CA -0.053 56.263 56.287 0.047 0.000 1.047 380 K CB 0.240 32.771 32.500 0.052 0.000 0.821 380 K HN -0.096 nan 8.250 nan 0.000 0.513 381 K N 0.780 121.200 120.400 0.033 0.000 2.960 381 K HA -0.195 4.125 4.320 -0.000 0.000 0.259 381 K C -0.227 176.382 176.600 0.016 0.000 1.025 381 K CA 0.978 57.276 56.287 0.020 0.000 0.756 381 K CB -2.291 30.218 32.500 0.014 0.000 1.221 381 K HN 0.498 nan 8.250 nan 0.000 0.483 382 I N -1.285 119.298 120.570 0.021 0.000 2.287 382 I HA 0.351 4.521 4.170 -0.000 0.000 0.290 382 I C -2.190 173.938 176.117 0.019 0.000 1.069 382 I CA -2.102 59.210 61.300 0.019 0.000 1.237 382 I CB 1.091 39.104 38.000 0.021 0.000 1.418 382 I HN -0.229 nan 8.210 nan 0.000 0.481 383 P HA 0.347 nan 4.420 nan 0.000 0.283 383 P C -1.081 176.228 177.300 0.015 0.000 1.278 383 P CA -0.464 62.643 63.100 0.012 0.000 0.834 383 P CB 0.894 32.597 31.700 0.005 0.000 1.150 384 E N 1.316 121.527 120.200 0.017 0.000 2.156 384 E HA 0.477 4.827 4.350 -0.000 0.000 0.279 384 E C -1.555 175.065 176.600 0.033 0.000 0.965 384 E CA -0.642 55.769 56.400 0.019 0.000 0.789 384 E CB -0.135 29.575 29.700 0.016 0.000 1.098 384 E HN 0.211 nan 8.360 nan 0.000 0.397 385 L N 3.269 124.517 121.223 0.040 0.000 2.376 385 L HA 0.665 5.004 4.340 -0.000 0.000 0.275 385 L C -2.381 174.547 176.870 0.096 0.000 0.987 385 L CA -2.237 52.650 54.840 0.078 0.000 0.828 385 L CB 0.632 42.752 42.059 0.101 0.000 1.249 385 L HN 0.382 nan 8.230 nan 0.000 0.409 386 P HA 0.129 nan 4.420 nan 0.000 0.270 386 P C 0.509 177.931 177.300 0.203 0.000 1.221 386 P CA -0.127 63.054 63.100 0.134 0.000 0.788 386 P CB 0.451 32.239 31.700 0.147 0.000 0.904 387 S N -1.218 114.570 115.700 0.147 0.000 2.743 387 S HA 0.140 4.609 4.470 -0.000 0.000 0.230 387 S C 0.296 175.152 174.600 0.426 0.000 0.950 387 S CA -0.131 58.167 58.200 0.162 0.000 0.976 387 S CB -0.580 62.634 63.200 0.023 0.000 0.779 387 S HN 0.597 nan 8.310 nan 0.000 0.487 388 Q N 0.002 120.065 119.800 0.438 0.000 2.443 388 Q HA 0.520 4.860 4.340 -0.000 0.000 0.258 388 Q C -1.941 174.178 176.000 0.198 0.000 0.967 388 Q CA -0.810 55.137 55.803 0.239 0.000 0.951 388 Q CB 1.162 29.947 28.738 0.079 0.000 1.459 388 Q HN 0.454 nan 8.270 nan 0.000 0.415 389 F N 0.654 120.597 119.950 -0.011 0.000 2.599 389 F HA 0.678 5.205 4.527 -0.000 0.000 0.311 389 F C -0.202 175.558 175.800 -0.066 0.000 1.076 389 F CA -1.017 56.941 58.000 -0.069 0.000 0.937 389 F CB 0.589 39.489 39.000 -0.166 0.000 1.282 389 F HN 0.241 nan 8.300 nan 0.000 0.460 390 V N 1.695 121.682 119.914 0.121 0.000 2.379 390 V HA -0.075 4.044 4.120 -0.000 0.000 0.245 390 V C 0.616 176.766 176.094 0.092 0.000 1.044 390 V CA 2.049 64.394 62.300 0.076 0.000 1.036 390 V CB -0.628 31.255 31.823 0.099 0.000 0.664 390 V HN 0.832 nan 8.190 nan 0.000 0.453 391 M N -2.063 117.658 119.600 0.201 0.000 2.534 391 M HA 0.371 4.851 4.480 -0.000 0.000 0.280 391 M C 0.198 176.590 176.300 0.152 0.000 1.217 391 M CA -0.512 54.877 55.300 0.150 0.000 0.893 391 M CB 2.062 34.681 32.600 0.031 0.000 1.730 391 M HN -0.155 nan 8.290 nan 0.000 0.483 392 Q N 1.491 121.334 119.800 0.071 0.000 2.123 392 Q HA 0.220 4.559 4.340 -0.000 0.000 0.199 392 Q C 1.046 176.995 176.000 -0.085 0.000 0.966 392 Q CA 2.236 57.989 55.803 -0.082 0.000 0.845 392 Q CB -0.021 28.673 28.738 -0.073 0.000 0.907 392 Q HN 1.131 nan 8.270 nan 0.000 0.439 393 G N 0.298 109.042 108.800 -0.093 0.000 2.583 393 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.292 393 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.292 393 G C 0.078 174.880 174.900 -0.163 0.000 1.203 393 G CA 0.393 45.331 45.100 -0.269 0.000 0.987 393 G HN 0.404 nan 8.290 nan 0.000 0.554 394 F N 2.738 122.667 119.950 -0.036 0.000 2.660 394 F HA 0.335 4.862 4.527 -0.000 0.000 0.302 394 F C 1.047 176.699 175.800 -0.247 0.000 1.103 394 F CA -0.681 57.221 58.000 -0.164 0.000 1.340 394 F CB -0.128 38.693 39.000 -0.298 0.000 1.048 394 F HN 0.096 nan 8.300 nan 0.000 0.551 395 D N -0.066 120.351 120.400 0.027 0.000 2.414 395 D HA 0.008 4.648 4.640 -0.000 0.000 0.242 395 D C 1.249 177.558 176.300 0.015 0.000 1.129 395 D CA 0.167 54.151 54.000 -0.028 0.000 0.885 395 D CB 0.654 41.412 40.800 -0.071 0.000 1.198 395 D HN 0.056 nan 8.370 nan 0.000 0.437 396 F N 0.425 120.391 119.950 0.028 0.000 2.216 396 F HA -0.124 4.403 4.527 -0.000 0.000 0.300 396 F C 1.448 177.284 175.800 0.060 0.000 1.085 396 F CA 0.769 58.810 58.000 0.069 0.000 1.326 396 F CB 0.121 39.122 39.000 0.001 0.000 1.027 396 F HN 0.184 nan 8.300 nan 0.000 0.497 397 E N -0.225 120.064 120.200 0.148 0.000 2.392 397 E HA 0.404 4.753 4.350 -0.000 0.000 0.259 397 E C 0.863 177.361 176.600 -0.170 0.000 1.108 397 E CA 0.636 57.036 56.400 -0.001 0.000 0.916 397 E CB 0.096 29.750 29.700 -0.078 0.000 0.989 397 E HN 0.259 nan 8.360 nan 0.000 0.432 398 G N 0.700 109.381 108.800 -0.198 0.000 2.509 398 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.259 398 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.259 398 G C -0.548 174.284 174.900 -0.112 0.000 1.169 398 G CA 0.143 44.964 45.100 -0.464 0.000 0.953 398 G HN 0.858 nan 8.290 nan 0.000 0.563 399 F N -2.904 117.046 119.950 -0.001 0.000 2.744 399 F HA 0.685 5.212 4.527 -0.000 0.000 0.311 399 F C -2.951 172.877 175.800 0.047 0.000 1.144 399 F CA -1.905 56.091 58.000 -0.007 0.000 0.938 399 F CB 0.921 39.884 39.000 -0.061 0.000 1.292 399 F HN 0.557 nan 8.300 nan 0.000 0.444 400 P HA 0.320 nan 4.420 nan 0.000 0.275 400 P C -0.418 176.999 177.300 0.194 0.000 1.228 400 P CA -0.003 63.158 63.100 0.101 0.000 0.786 400 P CB 1.470 33.169 31.700 -0.001 0.000 0.927 401 T N -0.818 113.817 114.554 0.135 0.000 2.841 401 T HA 0.310 4.660 4.350 -0.000 0.000 0.276 401 T C 1.084 175.875 174.700 0.152 0.000 1.003 401 T CA -0.682 61.497 62.100 0.131 0.000 0.995 401 T CB 0.128 69.026 68.868 0.051 0.000 1.260 401 T HN -0.041 nan 8.240 nan 0.000 0.581 402 L N 0.056 121.397 121.223 0.196 0.000 2.265 402 L HA 0.088 4.427 4.340 -0.000 0.000 0.215 402 L C 2.524 179.537 176.870 0.238 0.000 1.117 402 L CA 1.492 56.497 54.840 0.276 0.000 0.782 402 L CB -1.378 40.880 42.059 0.333 0.000 0.914 402 L HN 0.786 nan 8.230 nan 0.000 0.441 403 M N -0.725 118.977 119.600 0.170 0.000 2.156 403 M HA -0.139 4.341 4.480 -0.000 0.000 0.264 403 M C 1.799 178.056 176.300 -0.072 0.000 1.067 403 M CA 1.623 56.855 55.300 -0.113 0.000 1.131 403 M CB -0.536 32.022 32.600 -0.069 0.000 1.368 403 M HN 0.202 nan 8.290 nan 0.000 0.416 404 D N 0.262 120.665 120.400 0.005 0.000 2.117 404 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 404 D C 1.912 178.215 176.300 0.004 0.000 0.987 404 D CA 1.725 55.721 54.000 -0.007 0.000 0.829 404 D CB -0.274 40.524 40.800 -0.003 0.000 0.961 404 D HN 0.516 nan 8.370 nan 0.000 0.460 405 A N 1.195 124.075 122.820 0.099 0.000 1.883 405 A HA -0.170 4.149 4.320 -0.000 0.000 0.217 405 A C 2.202 179.980 177.584 0.323 0.000 1.186 405 A CA 1.025 53.222 52.037 0.268 0.000 0.624 405 A CB -0.755 18.513 19.000 0.447 0.000 0.822 405 A HN 0.208 nan 8.150 nan 0.000 0.444 406 L N 0.011 121.340 121.223 0.176 0.000 2.017 406 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 406 L C 2.270 179.176 176.870 0.060 0.000 1.073 406 L CA 1.834 56.735 54.840 0.101 0.000 0.745 406 L CB -0.500 41.455 42.059 -0.173 0.000 0.894 406 L HN 0.447 nan 8.230 nan 0.000 0.432 407 I N -1.231 119.314 120.570 -0.042 0.000 2.208 407 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 407 I C 2.322 178.441 176.117 0.004 0.000 1.097 407 I CA 1.060 62.314 61.300 -0.078 0.000 1.363 407 I CB -0.403 37.496 38.000 -0.170 0.000 1.051 407 I HN 0.324 nan 8.210 nan 0.000 0.413 408 L N 0.195 121.424 121.223 0.010 0.000 2.046 408 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 408 L C 2.603 179.556 176.870 0.138 0.000 1.077 408 L CA 2.012 56.832 54.840 -0.034 0.000 0.747 408 L CB -1.032 40.803 42.059 -0.373 0.000 0.896 408 L HN 0.261 nan 8.230 nan 0.000 0.432 409 H N -0.038 119.211 119.070 0.298 0.000 2.387 409 H HA -0.114 4.442 4.556 -0.000 0.000 0.299 409 H C 2.402 177.815 175.328 0.141 0.000 1.099 409 H CA 1.828 58.035 56.048 0.265 0.000 1.315 409 H CB 0.098 29.971 29.762 0.184 0.000 1.380 409 H HN 0.374 nan 8.280 nan 0.000 0.513 410 R N -0.139 120.480 120.500 0.197 0.000 2.096 410 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 410 R C 2.378 178.749 176.300 0.119 0.000 1.127 410 R CA 0.928 57.094 56.100 0.110 0.000 0.968 410 R CB -0.251 30.067 30.300 0.030 0.000 0.861 410 R HN 0.118 nan 8.270 nan 0.000 0.440 411 L N 0.834 122.131 121.223 0.123 0.000 2.056 411 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 411 L C 1.940 178.903 176.870 0.156 0.000 1.078 411 L CA 1.606 56.524 54.840 0.131 0.000 0.749 411 L CB -0.266 41.865 42.059 0.120 0.000 0.901 411 L HN 0.069 nan 8.230 nan 0.000 0.433 412 I N -0.147 120.534 120.570 0.185 0.000 2.226 412 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 412 I C 2.542 178.804 176.117 0.242 0.000 1.100 412 I CA 1.290 62.719 61.300 0.216 0.000 1.374 412 I CB -1.355 36.810 38.000 0.275 0.000 1.057 412 I HN 0.383 nan 8.210 nan 0.000 0.413 413 E N 1.479 121.822 120.200 0.238 0.000 2.097 413 E HA -0.186 4.163 4.350 -0.000 0.000 0.196 413 E C 2.262 178.966 176.600 0.173 0.000 1.000 413 E CA 2.057 58.583 56.400 0.210 0.000 0.804 413 E CB -0.193 29.592 29.700 0.141 0.000 0.740 413 E HN 0.346 nan 8.360 nan 0.000 0.454 414 S N -0.666 115.113 115.700 0.131 0.000 2.383 414 S HA -0.104 4.366 4.470 -0.000 0.000 0.227 414 S C 2.072 176.716 174.600 0.073 0.000 1.026 414 S CA 0.962 59.220 58.200 0.097 0.000 0.981 414 S CB -0.312 62.944 63.200 0.092 0.000 0.818 414 S HN 0.159 nan 8.310 nan 0.000 0.472 415 V N 0.774 120.723 119.914 0.057 0.000 2.255 415 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 415 V C 1.902 177.926 176.094 -0.117 0.000 1.051 415 V CA 1.829 64.097 62.300 -0.054 0.000 1.018 415 V CB -0.805 30.903 31.823 -0.192 0.000 0.641 415 V HN 0.524 nan 8.190 nan 0.000 0.445 416 Y N 0.072 120.371 120.300 -0.001 0.000 2.224 416 Y HA -0.203 4.346 4.550 -0.000 0.000 0.289 416 Y C 2.564 178.451 175.900 -0.021 0.000 1.146 416 Y CA 1.671 59.759 58.100 -0.021 0.000 1.182 416 Y CB -0.193 38.258 38.460 -0.015 0.000 0.983 416 Y HN 0.167 nan 8.280 nan 0.000 0.524 417 K N -0.491 119.990 120.400 0.135 0.000 2.026 417 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 417 K C 2.512 179.131 176.600 0.032 0.000 1.048 417 K CA 1.438 57.767 56.287 0.071 0.000 0.929 417 K CB -0.432 32.102 32.500 0.057 0.000 0.713 417 K HN 0.133 nan 8.250 nan 0.000 0.439 418 S N 1.367 117.075 115.700 0.013 0.000 2.365 418 S HA -0.257 4.213 4.470 -0.000 0.000 0.225 418 S C 1.825 176.404 174.600 -0.034 0.000 1.039 418 S CA 2.089 60.278 58.200 -0.018 0.000 1.033 418 S CB -0.386 62.790 63.200 -0.039 0.000 0.887 418 S HN 0.332 nan 8.310 nan 0.000 0.447 419 N N 1.046 119.720 118.700 -0.043 0.000 2.084 419 N HA -0.144 4.596 4.740 -0.000 0.000 0.190 419 N C 2.005 177.489 175.510 -0.043 0.000 1.030 419 N CA 2.258 55.268 53.050 -0.066 0.000 0.849 419 N CB -0.454 37.984 38.487 -0.081 0.000 1.012 419 N HN 0.746 nan 8.380 nan 0.000 0.423 420 M N -0.818 118.779 119.600 -0.005 0.000 2.123 420 M HA 0.001 4.481 4.480 -0.000 0.000 0.263 420 M C 1.787 178.079 176.300 -0.014 0.000 1.069 420 M CA 1.483 56.780 55.300 -0.006 0.000 1.133 420 M CB -0.224 32.385 32.600 0.014 0.000 1.356 420 M HN 0.082 nan 8.290 nan 0.000 0.415 421 M N 0.646 120.241 119.600 -0.009 0.000 2.476 421 M HA 0.145 4.624 4.480 -0.000 0.000 0.262 421 M C 1.182 177.471 176.300 -0.019 0.000 1.079 421 M CA 1.043 56.337 55.300 -0.010 0.000 1.104 421 M CB -0.434 32.164 32.600 -0.004 0.000 1.409 421 M HN 0.731 nan 8.290 nan 0.000 0.467 422 G N 2.077 110.860 108.800 -0.029 0.000 2.305 422 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.287 422 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.287 422 G C 0.070 174.953 174.900 -0.027 0.000 1.036 422 G CA 0.470 45.550 45.100 -0.034 0.000 0.887 422 G HN 0.606 nan 8.290 nan 0.000 0.505 423 S N -1.391 114.294 115.700 -0.025 0.000 2.566 423 S HA 0.781 5.250 4.470 -0.000 0.000 0.298 423 S C -0.093 174.490 174.600 -0.028 0.000 1.083 423 S CA 0.025 58.213 58.200 -0.021 0.000 0.978 423 S CB 2.275 65.468 63.200 -0.011 0.000 1.073 423 S HN 0.530 nan 8.310 nan 0.000 0.491 424 T N 3.311 117.849 114.554 -0.027 0.000 2.779 424 T HA 0.363 4.712 4.350 -0.000 0.000 0.296 424 T C -0.233 174.459 174.700 -0.013 0.000 0.938 424 T CA -0.182 61.899 62.100 -0.032 0.000 1.119 424 T CB -0.329 68.522 68.868 -0.029 0.000 0.891 424 T HN 0.480 nan 8.240 nan 0.000 0.526 425 L N 3.894 125.111 121.223 -0.010 0.000 2.309 425 L HA 0.434 4.774 4.340 -0.000 0.000 0.282 425 L C 0.756 177.645 176.870 0.033 0.000 1.036 425 L CA -1.013 53.835 54.840 0.013 0.000 0.806 425 L CB 1.055 43.126 42.059 0.020 0.000 1.220 425 L HN 0.528 nan 8.230 nan 0.000 0.429 426 N N 2.471 121.195 118.700 0.041 0.000 2.401 426 N HA 0.088 4.828 4.740 -0.000 0.000 0.255 426 N C 0.185 175.740 175.510 0.075 0.000 1.110 426 N CA -0.141 52.945 53.050 0.061 0.000 0.949 426 N CB 1.588 40.105 38.487 0.050 0.000 1.110 426 N HN 0.496 nan 8.380 nan 0.000 0.490 427 V N 1.126 121.105 119.914 0.109 0.000 3.271 427 V HA 0.183 4.303 4.120 -0.000 0.000 0.327 427 V C 1.536 177.713 176.094 0.140 0.000 1.389 427 V CA -0.169 62.203 62.300 0.121 0.000 1.156 427 V CB -0.275 31.639 31.823 0.151 0.000 1.103 427 V HN 0.404 nan 8.190 nan 0.000 0.453 428 S N 2.538 118.320 115.700 0.138 0.000 2.392 428 S HA -0.184 4.286 4.470 -0.000 0.000 0.232 428 S C 1.554 176.257 174.600 0.172 0.000 1.041 428 S CA 2.356 60.650 58.200 0.157 0.000 1.026 428 S CB -0.395 62.882 63.200 0.128 0.000 0.845 428 S HN 0.781 nan 8.310 nan 0.000 0.465 429 N N 1.439 120.213 118.700 0.123 0.000 2.270 429 N HA 0.178 4.918 4.740 -0.000 0.000 0.198 429 N C 1.349 176.987 175.510 0.214 0.000 1.117 429 N CA 0.096 53.226 53.050 0.134 0.000 0.845 429 N CB -0.315 38.122 38.487 -0.084 0.000 0.980 429 N HN 0.653 nan 8.380 nan 0.000 0.486 430 I N -1.269 119.359 120.570 0.096 0.000 2.756 430 I HA -0.042 4.127 4.170 -0.000 0.000 0.262 430 I C 0.642 176.709 176.117 -0.083 0.000 1.225 430 I CA 0.744 62.049 61.300 0.008 0.000 1.472 430 I CB -0.250 37.749 38.000 -0.001 0.000 1.094 430 I HN -0.061 nan 8.210 nan 0.000 0.454 431 S N -0.666 114.950 115.700 -0.139 0.000 2.979 431 S HA 0.311 4.781 4.470 -0.000 0.000 0.210 431 S C 0.235 174.640 174.600 -0.324 0.000 1.364 431 S CA -0.624 57.361 58.200 -0.359 0.000 1.208 431 S CB -0.455 62.256 63.200 -0.814 0.000 1.167 431 S HN 0.531 nan 8.310 nan 0.000 0.519 432 H N 0.356 119.359 119.070 -0.112 0.000 2.408 432 H HA 0.337 4.893 4.556 -0.000 0.000 0.271 432 H C 0.067 175.474 175.328 0.133 0.000 0.957 432 H CA 0.821 56.893 56.048 0.040 0.000 1.170 432 H CB 0.455 30.305 29.762 0.146 0.000 1.458 432 H HN 0.746 nan 8.280 nan 0.000 0.491 433 Y N 0.000 120.322 120.300 0.037 0.000 2.660 433 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 433 Y CA 0.000 58.104 58.100 0.006 0.000 1.940 433 Y CB 0.000 38.489 38.460 0.048 0.000 1.050 433 Y HN 0.000 nan 8.280 nan 0.000 0.758