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 2vdw_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDEIVKNIRE GTHVLLPFYE TLPELNLSLG KSPLPSLEYG ANYFLQISRV DATA SEQUENCE NDLNRMPTDM LKLFTHDIML PESDLDKVYE ILKINSVKYY GRSTKADAVV DATA SEQUENCE ADLSARNKLF KRERDAIKSX XXXTENNLYI SDYKMLTFDV FRPLFDFVNE DATA SEQUENCE KYCIIKLPTL FGRGVIDTMR IYCSLFKNVR LLKCVSDSWL KDSAIMVASD DATA SEQUENCE VCKKNLDLFM SHVKSVTKSS SWKDVNSVQF SILNNPVDTE FINKFLEFSN DATA SEQUENCE RVYEALYYVH SLLYSSMTSD SKSIENKHQR RLVKLLL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.150 176.300 -0.250 0.000 1.140 1 M CA 0.000 55.162 55.300 -0.230 0.000 0.988 1 M CB 0.000 32.527 32.600 -0.121 0.000 1.302 2 D N 1.315 121.628 120.400 -0.145 0.000 2.144 2 D HA -0.093 4.561 4.640 0.024 0.000 0.200 2 D C 1.427 177.652 176.300 -0.126 0.000 0.978 2 D CA 1.702 55.630 54.000 -0.120 0.000 0.833 2 D CB 0.332 41.088 40.800 -0.073 0.000 0.961 2 D HN 0.369 nan 8.370 nan 0.000 0.470 3 E N 0.565 120.698 120.200 -0.112 0.000 2.085 3 E HA -0.133 4.231 4.350 0.024 0.000 0.194 3 E C 2.141 178.669 176.600 -0.119 0.000 0.994 3 E CA 0.970 57.313 56.400 -0.095 0.000 0.801 3 E CB -0.302 29.356 29.700 -0.070 0.000 0.743 3 E HN 0.546 nan 8.360 nan 0.000 0.453 4 I N -2.100 118.370 120.570 -0.166 0.000 3.428 4 I HA -0.024 4.161 4.170 0.024 0.000 0.286 4 I C 1.560 177.529 176.117 -0.246 0.000 1.287 4 I CA 0.423 61.611 61.300 -0.187 0.000 1.396 4 I CB -0.156 37.729 38.000 -0.192 0.000 1.062 4 I HN -0.082 nan 8.210 nan 0.000 0.471 5 V N 1.683 121.452 119.914 -0.242 0.000 2.346 5 V HA -0.140 3.995 4.120 0.024 0.000 0.244 5 V C 2.623 178.590 176.094 -0.211 0.000 1.037 5 V CA 1.533 63.699 62.300 -0.222 0.000 1.029 5 V CB -0.614 31.108 31.823 -0.168 0.000 0.663 5 V HN 0.302 nan 8.190 nan 0.000 0.454 6 K N 0.701 121.006 120.400 -0.158 0.000 2.113 6 K HA -0.158 4.176 4.320 0.024 0.000 0.208 6 K C 1.913 178.423 176.600 -0.149 0.000 1.047 6 K CA 1.344 57.554 56.287 -0.128 0.000 0.928 6 K CB -0.852 31.599 32.500 -0.083 0.000 0.716 6 K HN 0.437 nan 8.250 nan 0.000 0.446 7 N N 0.858 119.456 118.700 -0.169 0.000 2.084 7 N HA -0.084 4.671 4.740 0.024 0.000 0.190 7 N C 2.026 177.257 175.510 -0.465 0.000 1.030 7 N CA 0.966 53.921 53.050 -0.159 0.000 0.849 7 N CB -0.246 38.194 38.487 -0.079 0.000 1.012 7 N HN 0.202 nan 8.380 nan 0.000 0.423 8 I N 0.474 120.563 120.570 -0.803 0.000 2.286 8 I HA -0.201 3.984 4.170 0.024 0.000 0.248 8 I C 2.349 177.962 176.117 -0.840 0.000 1.115 8 I CA 1.047 61.480 61.300 -1.445 0.000 1.392 8 I CB -0.020 37.422 38.000 -0.929 0.000 1.065 8 I HN 0.044 nan 8.210 nan 0.000 0.418 9 R N 0.077 120.319 120.500 -0.429 0.000 2.189 9 R HA 0.037 4.392 4.340 0.024 0.000 0.203 9 R C 1.544 177.765 176.300 -0.131 0.000 1.012 9 R CA 0.647 56.604 56.100 -0.239 0.000 1.015 9 R CB 0.361 30.558 30.300 -0.172 0.000 0.938 9 R HN 0.333 nan 8.270 nan 0.000 0.472 10 E N -0.995 119.142 120.200 -0.105 0.000 2.539 10 E HA 0.217 4.582 4.350 0.024 0.000 0.215 10 E C 0.053 176.676 176.600 0.038 0.000 0.965 10 E CA 0.256 56.639 56.400 -0.029 0.000 1.019 10 E CB 1.488 31.171 29.700 -0.029 0.000 1.059 10 E HN 0.311 nan 8.360 nan 0.000 0.496 11 G N 1.790 110.640 108.800 0.084 0.000 2.730 11 G HA2 -0.187 3.788 3.960 0.024 0.000 0.686 11 G HA3 -0.187 3.788 3.960 0.024 0.000 0.686 11 G C -0.102 174.927 174.900 0.215 0.000 1.343 11 G CA -0.352 44.892 45.100 0.241 0.000 0.826 11 G HN 0.103 nan 8.290 nan 0.000 0.582 12 T N -1.627 113.109 114.554 0.304 0.000 2.907 12 T HA 0.842 5.207 4.350 0.024 0.000 0.290 12 T C -0.395 174.540 174.700 0.392 0.000 1.066 12 T CA -0.052 62.230 62.100 0.303 0.000 1.012 12 T CB 2.392 71.429 68.868 0.282 0.000 1.184 12 T HN 2.020 nan 8.240 nan 0.000 0.522 13 H N -1.411 117.779 119.070 0.199 0.000 3.037 13 H HA 0.751 5.323 4.556 0.026 0.000 0.355 13 H C -2.224 173.077 175.328 -0.045 0.000 1.263 13 H CA -0.826 55.230 56.048 0.015 0.000 1.129 13 H CB 1.917 31.678 29.762 -0.001 0.000 1.861 13 H HN 0.617 nan 8.280 nan 0.000 0.546 14 V N 3.795 123.075 119.914 -1.058 0.000 2.737 14 V HA 0.180 4.314 4.120 0.024 0.000 0.298 14 V C -1.206 174.411 176.094 -0.796 0.000 1.163 14 V CA -0.678 61.170 62.300 -0.753 0.000 0.925 14 V CB 1.712 33.294 31.823 -0.402 0.000 1.037 14 V HN 0.771 nan 8.190 nan 0.000 0.433 15 L N 6.880 127.818 121.223 -0.474 0.000 2.342 15 L HA 0.506 4.861 4.340 0.024 0.000 0.285 15 L C -0.244 176.579 176.870 -0.078 0.000 1.095 15 L CA 0.674 55.421 54.840 -0.155 0.000 0.843 15 L CB 0.232 42.325 42.059 0.058 0.000 1.201 15 L HN 0.546 nan 8.230 nan 0.000 0.445 16 L N 6.936 128.132 121.223 -0.046 0.000 2.466 16 L HA 0.457 4.812 4.340 0.024 0.000 0.257 16 L C -1.654 175.283 176.870 0.111 0.000 1.189 16 L CA -1.697 53.173 54.840 0.049 0.000 0.813 16 L CB 0.158 42.293 42.059 0.127 0.000 1.118 16 L HN 0.559 nan 8.230 nan 0.000 0.471 17 P HA 0.133 nan 4.420 nan 0.000 0.279 17 P C -1.252 176.126 177.300 0.131 0.000 1.276 17 P CA -0.320 62.815 63.100 0.059 0.000 0.801 17 P CB 0.731 32.368 31.700 -0.105 0.000 1.127 18 F N 0.655 120.537 119.950 -0.114 0.000 2.444 18 F HA 0.453 4.995 4.527 0.025 0.000 0.342 18 F C -1.256 174.427 175.800 -0.195 0.000 1.121 18 F CA -1.143 56.830 58.000 -0.045 0.000 0.997 18 F CB 0.679 39.676 39.000 -0.004 0.000 1.130 18 F HN 0.116 nan 8.300 nan 0.000 0.454 19 Y N 5.281 125.142 120.300 -0.732 0.000 2.335 19 Y HA 0.232 4.797 4.550 0.026 0.000 0.339 19 Y C 1.370 176.596 175.900 -1.123 0.000 0.987 19 Y CA -0.257 57.410 58.100 -0.722 0.000 1.140 19 Y CB 1.497 39.740 38.460 -0.361 0.000 1.173 19 Y HN 0.744 nan 8.280 nan 0.000 0.486 20 E N 1.436 121.208 120.200 -0.713 0.000 2.072 20 E HA -0.060 4.305 4.350 0.024 0.000 0.190 20 E C -0.147 176.344 176.600 -0.183 0.000 0.982 20 E CA 0.802 56.936 56.400 -0.443 0.000 0.803 20 E CB 0.322 29.929 29.700 -0.156 0.000 0.755 20 E HN 0.614 nan 8.360 nan 0.000 0.453 21 T N 1.392 115.870 114.554 -0.126 0.000 2.780 21 T HA 0.274 4.638 4.350 0.024 0.000 0.294 21 T C 0.137 174.777 174.700 -0.100 0.000 0.949 21 T CA -0.399 61.652 62.100 -0.081 0.000 1.074 21 T CB 1.264 70.097 68.868 -0.058 0.000 0.910 21 T HN 0.063 nan 8.240 nan 0.000 0.501 22 L N 5.385 126.556 121.223 -0.086 0.000 2.461 22 L HA 0.259 4.614 4.340 0.024 0.000 0.272 22 L C -1.491 175.312 176.870 -0.112 0.000 1.197 22 L CA -1.620 53.161 54.840 -0.099 0.000 0.836 22 L CB 0.555 42.573 42.059 -0.069 0.000 1.105 22 L HN 0.456 nan 8.230 nan 0.000 0.477 23 P HA 0.146 nan 4.420 nan 0.000 0.281 23 P C -1.354 175.882 177.300 -0.106 0.000 1.249 23 P CA -0.733 62.288 63.100 -0.132 0.000 0.810 23 P CB 0.663 32.260 31.700 -0.171 0.000 1.008 24 E N 2.139 122.283 120.200 -0.092 0.000 2.413 24 E HA 0.203 4.568 4.350 0.024 0.000 0.263 24 E C -0.608 175.920 176.600 -0.121 0.000 1.015 24 E CA -0.316 56.027 56.400 -0.095 0.000 0.916 24 E CB 0.036 29.697 29.700 -0.066 0.000 0.947 24 E HN 0.301 nan 8.360 nan 0.000 0.440 25 L N 2.435 123.533 121.223 -0.209 0.000 2.334 25 L HA 0.475 4.829 4.340 0.024 0.000 0.272 25 L C -0.109 176.605 176.870 -0.260 0.000 1.020 25 L CA -1.048 53.589 54.840 -0.339 0.000 0.812 25 L CB 1.291 42.888 42.059 -0.769 0.000 1.264 25 L HN 0.657 nan 8.230 nan 0.000 0.439 26 N N 2.054 120.697 118.700 -0.096 0.000 2.884 26 N HA 0.148 4.903 4.740 0.024 0.000 0.211 26 N C -1.460 174.151 175.510 0.169 0.000 1.442 26 N CA -0.441 52.669 53.050 0.101 0.000 0.757 26 N CB 0.497 39.018 38.487 0.056 0.000 1.461 26 N HN 0.401 nan 8.380 nan 0.000 0.557 27 L N 2.346 123.759 121.223 0.317 0.000 2.562 27 L HA 0.428 4.782 4.340 0.024 0.000 0.271 27 L C -0.349 176.582 176.870 0.102 0.000 1.167 27 L CA 0.349 55.324 54.840 0.225 0.000 0.917 27 L CB -0.186 41.983 42.059 0.184 0.000 1.187 27 L HN 0.499 nan 8.230 nan 0.000 0.482 28 S N 5.451 121.213 115.700 0.103 0.000 2.521 28 S HA 0.757 5.241 4.470 0.024 0.000 0.295 28 S C -0.660 173.972 174.600 0.055 0.000 1.098 28 S CA -0.976 57.249 58.200 0.042 0.000 0.999 28 S CB 1.335 64.562 63.200 0.045 0.000 1.034 28 S HN 0.542 nan 8.310 nan 0.000 0.483 29 L N 2.457 123.671 121.223 -0.015 0.000 2.317 29 L HA 0.760 5.114 4.340 0.024 0.000 0.281 29 L C 1.178 178.063 176.870 0.025 0.000 1.024 29 L CA -0.020 54.812 54.840 -0.014 0.000 0.810 29 L CB 1.515 43.492 42.059 -0.136 0.000 1.240 29 L HN 1.176 nan 8.230 nan 0.000 0.427 30 G N 2.428 111.272 108.800 0.074 0.000 2.480 30 G HA2 -0.181 3.793 3.960 0.024 0.000 0.193 30 G HA3 -0.181 3.793 3.960 0.024 0.000 0.193 30 G C -0.200 174.742 174.900 0.070 0.000 1.004 30 G CA -0.310 44.826 45.100 0.060 0.000 0.696 30 G HN 0.514 nan 8.290 nan 0.000 0.478 31 K N 1.782 122.228 120.400 0.076 0.000 2.687 31 K HA 0.601 4.936 4.320 0.024 0.000 0.249 31 K C 0.219 176.850 176.600 0.052 0.000 0.994 31 K CA 0.215 56.540 56.287 0.063 0.000 0.913 31 K CB 1.164 33.691 32.500 0.045 0.000 1.202 31 K HN 0.419 nan 8.250 nan 0.000 0.460 32 S N 3.830 119.562 115.700 0.054 0.000 2.603 32 S HA 0.547 5.032 4.470 0.024 0.000 0.268 32 S C -2.143 172.460 174.600 0.004 0.000 1.317 32 S CA -1.036 57.156 58.200 -0.012 0.000 1.012 32 S CB 0.356 63.559 63.200 0.006 0.000 0.926 32 S HN 0.530 nan 8.310 nan 0.000 0.539 33 P HA 0.324 nan 4.420 nan 0.000 0.276 33 P C -0.582 176.564 177.300 -0.257 0.000 1.244 33 P CA -0.700 62.306 63.100 -0.156 0.000 0.801 33 P CB 0.455 32.025 31.700 -0.217 0.000 1.006 34 L N 2.813 123.864 121.223 -0.285 0.000 2.452 34 L HA 0.237 4.592 4.340 0.024 0.000 0.267 34 L C -1.774 174.793 176.870 -0.506 0.000 1.188 34 L CA -1.800 52.779 54.840 -0.434 0.000 0.821 34 L CB -0.351 41.549 42.059 -0.265 0.000 1.102 34 L HN 0.262 nan 8.230 nan 0.000 0.470 35 P HA 0.027 nan 4.420 nan 0.000 0.266 35 P C -0.995 176.126 177.300 -0.298 0.000 1.193 35 P CA -0.021 62.749 63.100 -0.550 0.000 0.770 35 P CB 0.723 32.014 31.700 -0.681 0.000 0.836 36 S N 0.840 116.430 115.700 -0.182 0.000 2.579 36 S HA 0.363 4.848 4.470 0.024 0.000 0.272 36 S C 0.764 175.376 174.600 0.020 0.000 1.141 36 S CA -0.884 57.282 58.200 -0.057 0.000 0.843 36 S CB 0.718 63.908 63.200 -0.016 0.000 1.122 36 S HN 0.185 nan 8.310 nan 0.000 0.468 37 L N 0.966 122.207 121.223 0.030 0.000 2.042 37 L HA -0.098 4.257 4.340 0.024 0.000 0.210 37 L C 2.850 179.760 176.870 0.066 0.000 1.076 37 L CA 2.127 56.995 54.840 0.048 0.000 0.749 37 L CB -0.634 41.448 42.059 0.037 0.000 0.893 37 L HN 1.001 nan 8.230 nan 0.000 0.432 38 E N 0.196 120.444 120.200 0.080 0.000 2.114 38 E HA -0.275 4.089 4.350 0.024 0.000 0.199 38 E C 1.334 177.943 176.600 0.015 0.000 1.008 38 E CA 1.702 58.139 56.400 0.061 0.000 0.810 38 E CB -0.138 29.630 29.700 0.113 0.000 0.739 38 E HN 0.539 nan 8.360 nan 0.000 0.456 39 Y N -0.730 119.557 120.300 -0.022 0.000 2.537 39 Y HA 0.256 4.797 4.550 -0.014 0.000 0.303 39 Y C 1.112 177.020 175.900 0.013 0.000 1.176 39 Y CA 0.139 58.228 58.100 -0.019 0.000 1.273 39 Y CB 0.931 39.345 38.460 -0.076 0.000 1.110 39 Y HN 0.258 nan 8.280 nan 0.000 0.518 40 G N 0.320 109.192 108.800 0.120 0.000 2.160 40 G HA2 -0.270 3.704 3.960 0.024 0.000 0.251 40 G HA3 -0.270 3.704 3.960 0.024 0.000 0.251 40 G C 0.313 175.280 174.900 0.112 0.000 1.008 40 G CA -0.039 45.131 45.100 0.117 0.000 0.724 40 G HN 0.636 nan 8.290 nan 0.000 0.514 41 A N 0.088 122.953 122.820 0.074 0.000 2.545 41 A HA 0.463 4.798 4.320 0.024 0.000 0.253 41 A C 0.605 178.245 177.584 0.093 0.000 1.074 41 A CA 0.744 52.821 52.037 0.066 0.000 0.760 41 A CB 0.195 19.199 19.000 0.007 0.000 1.005 41 A HN 0.826 nan 8.150 nan 0.000 0.506 42 N N 2.449 121.208 118.700 0.098 0.000 2.399 42 N HA 0.155 4.909 4.740 0.024 0.000 0.284 42 N C 0.077 175.610 175.510 0.038 0.000 1.025 42 N CA -0.530 52.571 53.050 0.085 0.000 0.885 42 N CB 0.939 39.478 38.487 0.088 0.000 1.339 42 N HN 0.574 nan 8.380 nan 0.000 0.487 43 Y N 4.564 124.776 120.300 -0.147 0.000 2.133 43 Y HA -0.070 4.469 4.550 -0.018 0.000 0.287 43 Y C 1.188 176.917 175.900 -0.284 0.000 1.134 43 Y CA 1.781 59.703 58.100 -0.296 0.000 1.133 43 Y CB -0.195 37.937 38.460 -0.547 0.000 0.987 43 Y HN 0.575 nan 8.280 nan 0.000 0.502 44 F N -0.748 119.280 119.950 0.130 0.000 2.075 44 F HA -0.249 4.306 4.527 0.047 0.000 0.297 44 F C 2.262 178.066 175.800 0.006 0.000 1.113 44 F CA 1.189 59.233 58.000 0.074 0.000 1.218 44 F CB -0.937 38.120 39.000 0.095 0.000 0.984 44 F HN 0.170 nan 8.300 nan 0.000 0.472 45 L N 0.262 121.552 121.223 0.111 0.000 2.056 45 L HA -0.172 4.182 4.340 0.024 0.000 0.207 45 L C 1.939 178.799 176.870 -0.015 0.000 1.078 45 L CA 1.937 56.779 54.840 0.003 0.000 0.749 45 L CB -0.897 41.150 42.059 -0.020 0.000 0.901 45 L HN 0.193 nan 8.230 nan 0.000 0.433 46 Q N -1.720 117.954 119.800 -0.209 0.000 2.391 46 Q HA 0.205 4.559 4.340 0.024 0.000 0.211 46 Q C 1.657 177.402 176.000 -0.424 0.000 0.908 46 Q CA 0.907 56.424 55.803 -0.478 0.000 0.920 46 Q CB 0.803 29.197 28.738 -0.572 0.000 1.056 46 Q HN 0.537 nan 8.270 nan 0.000 0.523 47 I N -1.390 118.913 120.570 -0.445 0.000 4.578 47 I HA -0.079 4.106 4.170 0.024 0.000 0.312 47 I C 2.027 177.816 176.117 -0.546 0.000 1.224 47 I CA 0.454 61.406 61.300 -0.581 0.000 1.318 47 I CB 0.293 37.789 38.000 -0.840 0.000 1.388 47 I HN 0.020 nan 8.210 nan 0.000 0.461 48 S N 1.672 117.031 115.700 -0.569 0.000 2.380 48 S HA -0.294 4.190 4.470 0.024 0.000 0.229 48 S C 2.112 176.597 174.600 -0.192 0.000 1.043 48 S CA 1.861 59.887 58.200 -0.289 0.000 1.038 48 S CB -0.378 62.880 63.200 0.098 0.000 0.872 48 S HN 0.300 nan 8.310 nan 0.000 0.456 49 R N 0.930 121.325 120.500 -0.175 0.000 2.100 49 R HA 0.246 4.601 4.340 0.024 0.000 0.220 49 R C 2.160 178.285 176.300 -0.293 0.000 1.091 49 R CA 1.184 57.123 56.100 -0.268 0.000 0.986 49 R CB -1.110 29.030 30.300 -0.267 0.000 0.888 49 R HN 0.368 nan 8.270 nan 0.000 0.444 50 V N 1.209 120.973 119.914 -0.250 0.000 2.343 50 V HA -0.247 3.887 4.120 0.024 0.000 0.247 50 V C 1.914 177.861 176.094 -0.245 0.000 1.051 50 V CA 2.148 64.278 62.300 -0.283 0.000 1.036 50 V CB -0.729 30.953 31.823 -0.234 0.000 0.654 50 V HN 0.424 nan 8.190 nan 0.000 0.451 51 N N 0.294 118.857 118.700 -0.229 0.000 2.043 51 N HA -0.197 4.557 4.740 0.024 0.000 0.193 51 N C 1.541 176.939 175.510 -0.187 0.000 1.037 51 N CA 1.797 54.746 53.050 -0.169 0.000 0.851 51 N CB -0.213 38.204 38.487 -0.117 0.000 1.027 51 N HN 0.440 nan 8.380 nan 0.000 0.422 52 D N -0.017 120.213 120.400 -0.284 0.000 2.123 52 D HA -0.137 4.518 4.640 0.024 0.000 0.196 52 D C 1.958 178.072 176.300 -0.310 0.000 0.992 52 D CA 0.818 54.555 54.000 -0.438 0.000 0.833 52 D CB -0.296 39.945 40.800 -0.933 0.000 0.954 52 D HN 0.337 nan 8.370 nan 0.000 0.455 53 L N 0.398 121.458 121.223 -0.271 0.000 2.109 53 L HA -0.126 4.228 4.340 0.024 0.000 0.207 53 L C 2.128 178.927 176.870 -0.118 0.000 1.086 53 L CA 0.660 55.413 54.840 -0.145 0.000 0.760 53 L CB -0.351 41.581 42.059 -0.211 0.000 0.910 53 L HN -0.007 nan 8.230 nan 0.000 0.437 54 N N 1.112 119.727 118.700 -0.141 0.000 2.205 54 N HA -0.234 4.520 4.740 0.024 0.000 0.186 54 N C 1.838 177.296 175.510 -0.087 0.000 1.015 54 N CA 1.191 54.175 53.050 -0.110 0.000 0.862 54 N CB -0.015 38.407 38.487 -0.109 0.000 0.986 54 N HN 0.303 nan 8.380 nan 0.000 0.429 55 R N -0.782 119.675 120.500 -0.073 0.000 2.310 55 R HA 0.102 4.456 4.340 0.024 0.000 0.202 55 R C 0.009 176.282 176.300 -0.045 0.000 0.933 55 R CA 0.033 56.103 56.100 -0.050 0.000 1.054 55 R CB -0.074 30.207 30.300 -0.032 0.000 0.985 55 R HN 0.141 nan 8.270 nan 0.000 0.489 56 M N 2.197 121.764 119.600 -0.054 0.000 2.255 56 M HA 0.336 4.830 4.480 0.024 0.000 0.336 56 M C -2.184 174.055 176.300 -0.102 0.000 1.135 56 M CA -2.617 52.643 55.300 -0.066 0.000 1.145 56 M CB 0.685 33.243 32.600 -0.070 0.000 1.473 56 M HN -0.198 nan 8.290 nan 0.000 0.462 57 P HA 0.008 nan 4.420 nan 0.000 0.266 57 P C 0.698 177.897 177.300 -0.168 0.000 1.193 57 P CA 0.348 63.380 63.100 -0.113 0.000 0.770 57 P CB 0.419 32.071 31.700 -0.080 0.000 0.836 58 T N 0.069 114.477 114.554 -0.243 0.000 2.857 58 T HA -0.119 4.245 4.350 0.024 0.000 0.266 58 T C 1.343 175.854 174.700 -0.316 0.000 1.048 58 T CA 1.297 63.123 62.100 -0.457 0.000 1.139 58 T CB -0.503 67.952 68.868 -0.689 0.000 0.874 58 T HN 0.423 nan 8.240 nan 0.000 0.455 59 D N 0.086 120.394 120.400 -0.154 0.000 2.234 59 D HA 0.012 4.667 4.640 0.024 0.000 0.205 59 D C 2.046 178.363 176.300 0.028 0.000 0.962 59 D CA 0.491 54.465 54.000 -0.042 0.000 0.855 59 D CB 0.022 40.813 40.800 -0.016 0.000 0.951 59 D HN 0.261 nan 8.370 nan 0.000 0.500 60 M N 0.134 119.746 119.600 0.019 0.000 2.067 60 M HA -0.131 4.363 4.480 0.024 0.000 0.260 60 M C 2.287 178.689 176.300 0.171 0.000 1.069 60 M CA 0.789 56.156 55.300 0.111 0.000 1.117 60 M CB -1.176 31.409 32.600 -0.024 0.000 1.334 60 M HN 0.094 nan 8.290 nan 0.000 0.407 61 L N 0.520 121.759 121.223 0.028 0.000 2.012 61 L HA -0.202 4.153 4.340 0.024 0.000 0.210 61 L C 2.495 179.463 176.870 0.163 0.000 1.073 61 L CA 1.911 56.789 54.840 0.063 0.000 0.748 61 L CB -0.661 41.378 42.059 -0.033 0.000 0.891 61 L HN 0.270 nan 8.230 nan 0.000 0.431 62 K N -1.111 119.368 120.400 0.132 0.000 2.063 62 K HA -0.241 4.094 4.320 0.024 0.000 0.208 62 K C 2.111 178.833 176.600 0.203 0.000 1.048 62 K CA 1.887 58.304 56.287 0.216 0.000 0.928 62 K CB -0.231 32.388 32.500 0.199 0.000 0.713 62 K HN 0.258 nan 8.250 nan 0.000 0.442 63 L N 0.043 121.376 121.223 0.184 0.000 2.023 63 L HA -0.035 4.320 4.340 0.024 0.000 0.205 63 L C 1.863 178.818 176.870 0.141 0.000 1.073 63 L CA 1.585 56.506 54.840 0.135 0.000 0.745 63 L CB -0.479 41.643 42.059 0.106 0.000 0.900 63 L HN 0.084 nan 8.230 nan 0.000 0.435 64 F N -0.472 119.518 119.950 0.066 0.000 2.365 64 F HA -0.117 4.425 4.527 0.026 0.000 0.300 64 F C 2.342 178.193 175.800 0.084 0.000 1.090 64 F CA 1.438 59.476 58.000 0.063 0.000 1.408 64 F CB -0.844 38.179 39.000 0.038 0.000 1.060 64 F HN 0.316 nan 8.300 nan 0.000 0.534 65 T N -4.546 110.167 114.554 0.265 0.000 3.040 65 T HA -0.037 4.328 4.350 0.024 0.000 0.250 65 T C 1.940 176.741 174.700 0.169 0.000 1.058 65 T CA 0.267 62.488 62.100 0.200 0.000 0.988 65 T CB -0.711 68.276 68.868 0.199 0.000 0.993 65 T HN 0.428 nan 8.240 nan 0.000 0.519 66 H N 1.868 120.994 119.070 0.093 0.000 2.390 66 H HA -0.118 4.453 4.556 0.024 0.000 0.298 66 H C 0.844 176.201 175.328 0.048 0.000 1.106 66 H CA 1.925 58.013 56.048 0.067 0.000 1.297 66 H CB -0.107 29.684 29.762 0.047 0.000 1.375 66 H HN 0.319 nan 8.280 nan 0.000 0.509 67 D N 0.593 120.923 120.400 -0.117 0.000 2.355 67 D HA -0.008 4.647 4.640 0.024 0.000 0.218 67 D C 1.712 177.958 176.300 -0.091 0.000 1.004 67 D CA 0.811 54.712 54.000 -0.166 0.000 0.880 67 D CB 0.207 40.980 40.800 -0.046 0.000 0.911 67 D HN 0.701 nan 8.370 nan 0.000 0.528 68 I N -3.917 116.635 120.570 -0.030 0.000 3.936 68 I HA 0.267 4.452 4.170 0.024 0.000 0.330 68 I C 0.135 176.270 176.117 0.031 0.000 1.509 68 I CA -0.154 61.154 61.300 0.014 0.000 1.126 68 I CB 0.305 38.339 38.000 0.056 0.000 1.115 68 I HN -0.306 nan 8.210 nan 0.000 0.424 69 M N 2.868 122.469 119.600 0.001 0.000 2.131 69 M HA 0.472 4.966 4.480 0.024 0.000 0.345 69 M C -0.823 175.475 176.300 -0.003 0.000 1.060 69 M CA -0.314 55.001 55.300 0.025 0.000 1.011 69 M CB 1.612 34.242 32.600 0.049 0.000 1.328 69 M HN 0.262 nan 8.290 nan 0.000 0.396 70 L N 3.751 124.980 121.223 0.010 0.000 2.454 70 L HA 0.498 4.853 4.340 0.024 0.000 0.256 70 L C -1.852 175.020 176.870 0.004 0.000 1.136 70 L CA -1.693 53.147 54.840 0.000 0.000 0.804 70 L CB 0.266 42.330 42.059 0.009 0.000 1.181 70 L HN 0.341 nan 8.230 nan 0.000 0.469 71 P HA 0.082 nan 4.420 nan 0.000 0.272 71 P C -1.346 175.949 177.300 -0.008 0.000 1.223 71 P CA -0.247 62.849 63.100 -0.006 0.000 0.784 71 P CB 0.357 32.052 31.700 -0.007 0.000 0.923 72 E N 0.398 120.586 120.200 -0.019 0.000 2.046 72 E HA 0.201 4.566 4.350 0.024 0.000 0.279 72 E C -0.133 176.442 176.600 -0.043 0.000 0.989 72 E CA -0.168 56.215 56.400 -0.029 0.000 0.798 72 E CB 0.265 29.939 29.700 -0.043 0.000 1.086 72 E HN 0.324 nan 8.360 nan 0.000 0.399 73 S N 1.634 117.309 115.700 -0.042 0.000 2.562 73 S HA 0.008 4.492 4.470 0.024 0.000 0.246 73 S C 0.660 175.201 174.600 -0.098 0.000 1.056 73 S CA -0.625 57.538 58.200 -0.062 0.000 1.042 73 S CB 0.057 63.234 63.200 -0.040 0.000 0.822 73 S HN 0.510 nan 8.310 nan 0.000 0.465 74 D N 2.000 122.333 120.400 -0.113 0.000 2.183 74 D HA -0.051 4.604 4.640 0.024 0.000 0.205 74 D C 1.736 177.887 176.300 -0.248 0.000 0.962 74 D CA 0.261 54.180 54.000 -0.136 0.000 0.849 74 D CB -0.526 40.213 40.800 -0.101 0.000 0.978 74 D HN 0.463 nan 8.370 nan 0.000 0.488 75 L N 0.522 121.549 121.223 -0.327 0.000 1.989 75 L HA -0.192 4.163 4.340 0.024 0.000 0.211 75 L C 2.225 178.484 176.870 -1.019 0.000 1.071 75 L CA 1.796 56.245 54.840 -0.650 0.000 0.749 75 L CB -0.524 41.215 42.059 -0.533 0.000 0.890 75 L HN -0.084 nan 8.230 nan 0.000 0.431 76 D N -0.146 119.901 120.400 -0.589 0.000 2.149 76 D HA -0.220 4.434 4.640 0.024 0.000 0.194 76 D C 2.185 178.349 176.300 -0.226 0.000 1.001 76 D CA 1.321 55.126 54.000 -0.325 0.000 0.849 76 D CB -0.035 40.700 40.800 -0.108 0.000 0.939 76 D HN 0.037 nan 8.370 nan 0.000 0.449 77 K N -0.201 120.077 120.400 -0.203 0.000 2.057 77 K HA 0.002 4.337 4.320 0.024 0.000 0.206 77 K C 2.019 178.544 176.600 -0.124 0.000 1.050 77 K CA 0.204 56.419 56.287 -0.119 0.000 0.935 77 K CB -0.487 31.963 32.500 -0.083 0.000 0.715 77 K HN 0.011 nan 8.250 nan 0.000 0.439 78 V N 0.431 120.223 119.914 -0.204 0.000 2.490 78 V HA -0.250 3.885 4.120 0.024 0.000 0.250 78 V C 1.699 177.753 176.094 -0.066 0.000 1.061 78 V CA 1.560 63.764 62.300 -0.161 0.000 1.064 78 V CB -0.558 31.144 31.823 -0.202 0.000 0.670 78 V HN 0.350 nan 8.190 nan 0.000 0.461 79 Y N -0.094 120.127 120.300 -0.131 0.000 2.293 79 Y HA -0.159 4.406 4.550 0.025 0.000 0.291 79 Y C 2.693 178.527 175.900 -0.109 0.000 1.137 79 Y CA 0.867 58.884 58.100 -0.138 0.000 1.202 79 Y CB -0.006 38.391 38.460 -0.104 0.000 0.990 79 Y HN 0.306 nan 8.280 nan 0.000 0.537 80 E N 0.617 120.854 120.200 0.061 0.000 2.072 80 E HA -0.175 4.190 4.350 0.024 0.000 0.191 80 E C 2.097 178.693 176.600 -0.007 0.000 0.985 80 E CA 1.065 57.476 56.400 0.019 0.000 0.801 80 E CB -0.115 29.586 29.700 0.002 0.000 0.750 80 E HN 0.504 nan 8.360 nan 0.000 0.452 81 I N 0.983 121.537 120.570 -0.026 0.000 2.179 81 I HA -0.272 3.912 4.170 0.024 0.000 0.242 81 I C 2.153 178.245 176.117 -0.042 0.000 1.088 81 I CA 1.070 62.349 61.300 -0.036 0.000 1.357 81 I CB -0.091 37.880 38.000 -0.047 0.000 1.051 81 I HN 0.086 nan 8.210 nan 0.000 0.409 82 L N 0.286 121.458 121.223 -0.085 0.000 2.610 82 L HA -0.001 4.354 4.340 0.024 0.000 0.232 82 L C 0.492 177.328 176.870 -0.057 0.000 1.149 82 L CA 0.288 55.051 54.840 -0.128 0.000 0.872 82 L CB -0.395 41.399 42.059 -0.442 0.000 0.992 82 L HN 0.209 nan 8.230 nan 0.000 0.447 83 K N 1.004 121.383 120.400 -0.034 0.000 3.150 83 K HA -0.166 4.169 4.320 0.024 0.000 0.267 83 K C -0.318 176.270 176.600 -0.021 0.000 1.028 83 K CA 0.500 56.780 56.287 -0.011 0.000 0.753 83 K CB -1.648 30.857 32.500 0.009 0.000 1.288 83 K HN 0.320 nan 8.250 nan 0.000 0.473 84 I N 1.554 122.088 120.570 -0.060 0.000 2.301 84 I HA 0.023 4.208 4.170 0.024 0.000 0.292 84 I C 1.323 177.372 176.117 -0.112 0.000 1.046 84 I CA -0.534 60.702 61.300 -0.105 0.000 1.282 84 I CB 0.927 38.792 38.000 -0.225 0.000 1.409 84 I HN 0.151 nan 8.210 nan 0.000 0.484 85 N N 3.426 122.076 118.700 -0.084 0.000 2.270 85 N HA -0.065 4.690 4.740 0.024 0.000 0.181 85 N C 0.327 175.774 175.510 -0.105 0.000 1.016 85 N CA 0.548 53.555 53.050 -0.072 0.000 0.870 85 N CB 0.116 38.576 38.487 -0.046 0.000 0.979 85 N HN 0.699 nan 8.380 nan 0.000 0.431 86 S N -0.996 114.615 115.700 -0.149 0.000 2.537 86 S HA 0.612 5.097 4.470 0.024 0.000 0.271 86 S C -0.772 173.693 174.600 -0.225 0.000 1.148 86 S CA -0.904 57.200 58.200 -0.161 0.000 0.868 86 S CB 1.307 64.446 63.200 -0.101 0.000 1.115 86 S HN 0.004 nan 8.310 nan 0.000 0.461 87 V N -0.636 119.130 119.914 -0.247 0.000 3.141 87 V HA 0.960 5.094 4.120 0.024 0.000 0.312 87 V C -1.114 174.856 176.094 -0.207 0.000 1.157 87 V CA -1.016 61.106 62.300 -0.297 0.000 1.041 87 V CB 1.684 33.218 31.823 -0.483 0.000 1.071 87 V HN 1.372 nan 8.190 nan 0.000 0.441 88 K N 0.561 120.819 120.400 -0.237 0.000 2.523 88 K HA 0.503 4.838 4.320 0.024 0.000 0.257 88 K C -1.106 175.330 176.600 -0.272 0.000 0.932 88 K CA -0.712 55.447 56.287 -0.214 0.000 0.812 88 K CB 2.138 34.530 32.500 -0.179 0.000 1.326 88 K HN 0.568 nan 8.250 nan 0.000 0.433 89 Y N 0.740 120.818 120.300 -0.371 0.000 2.343 89 Y HA 0.069 4.634 4.550 0.024 0.000 0.294 89 Y C 0.493 176.300 175.900 -0.155 0.000 1.122 89 Y CA 0.928 58.883 58.100 -0.242 0.000 1.173 89 Y CB 0.159 38.492 38.460 -0.212 0.000 1.077 89 Y HN 0.672 nan 8.280 nan 0.000 0.542 90 Y N -2.415 117.965 120.300 0.134 0.000 2.693 90 Y HA 0.808 5.372 4.550 0.024 0.000 0.331 90 Y C 0.210 176.151 175.900 0.068 0.000 1.092 90 Y CA -2.714 55.429 58.100 0.072 0.000 1.131 90 Y CB 1.225 39.718 38.460 0.054 0.000 1.318 90 Y HN -0.038 nan 8.280 nan 0.000 0.510 91 G N 1.147 110.147 108.800 0.334 0.000 2.551 91 G HA2 -0.065 3.910 3.960 0.024 0.000 0.604 91 G HA3 -0.065 3.910 3.960 0.024 0.000 0.604 91 G C -0.188 174.797 174.900 0.142 0.000 1.116 91 G CA -0.399 44.839 45.100 0.231 0.000 1.285 91 G HN 0.869 nan 8.290 nan 0.000 0.586 92 R N 0.949 121.539 120.500 0.150 0.000 2.148 92 R HA 0.015 4.369 4.340 0.024 0.000 0.227 92 R C 2.196 178.546 176.300 0.083 0.000 1.103 92 R CA 2.345 58.522 56.100 0.129 0.000 0.983 92 R CB -0.016 30.371 30.300 0.145 0.000 0.874 92 R HN 0.879 nan 8.270 nan 0.000 0.451 93 S N -1.850 113.894 115.700 0.072 0.000 2.624 93 S HA 0.269 4.754 4.470 0.024 0.000 0.246 93 S C -0.391 174.227 174.600 0.030 0.000 1.072 93 S CA -0.701 57.526 58.200 0.046 0.000 1.045 93 S CB 0.695 63.924 63.200 0.048 0.000 0.851 93 S HN -0.009 nan 8.310 nan 0.000 0.480 94 T N 3.640 118.208 114.554 0.023 0.000 2.772 94 T HA 0.359 4.723 4.350 0.024 0.000 0.288 94 T C -0.453 174.228 174.700 -0.032 0.000 0.994 94 T CA -0.711 61.391 62.100 0.002 0.000 0.951 94 T CB 0.788 69.662 68.868 0.009 0.000 0.933 94 T HN 0.059 nan 8.240 nan 0.000 0.447 95 K N 2.679 123.057 120.400 -0.036 0.000 2.379 95 K HA 0.703 5.037 4.320 0.024 0.000 0.284 95 K C -0.063 176.497 176.600 -0.066 0.000 1.044 95 K CA -0.222 56.030 56.287 -0.057 0.000 0.974 95 K CB 0.933 33.406 32.500 -0.044 0.000 0.962 95 K HN 0.743 nan 8.250 nan 0.000 0.474 96 A N 2.098 124.864 122.820 -0.091 0.000 2.588 96 A HA 0.400 4.735 4.320 0.024 0.000 0.290 96 A C -0.270 177.254 177.584 -0.099 0.000 1.136 96 A CA -0.636 51.344 52.037 -0.096 0.000 0.681 96 A CB 0.847 19.780 19.000 -0.112 0.000 1.282 96 A HN 0.498 nan 8.150 nan 0.000 0.421 97 D N 0.006 120.351 120.400 -0.092 0.000 2.249 97 D HA 0.377 5.032 4.640 0.024 0.000 0.205 97 D C 0.685 176.981 176.300 -0.006 0.000 0.962 97 D CA 1.900 55.873 54.000 -0.045 0.000 0.860 97 D CB 0.382 41.160 40.800 -0.037 0.000 0.955 97 D HN 0.857 nan 8.370 nan 0.000 0.505 98 A N -0.195 122.574 122.820 -0.085 0.000 2.572 98 A HA 0.585 4.919 4.320 0.024 0.000 0.295 98 A C -1.199 176.318 177.584 -0.112 0.000 1.072 98 A CA -0.599 51.407 52.037 -0.051 0.000 0.691 98 A CB 1.750 20.683 19.000 -0.113 0.000 1.291 98 A HN -0.118 nan 8.150 nan 0.000 0.404 99 V N 1.496 121.388 119.914 -0.036 0.000 2.417 99 V HA 0.597 4.731 4.120 0.024 0.000 0.291 99 V C -0.283 175.751 176.094 -0.100 0.000 1.024 99 V CA -0.438 61.831 62.300 -0.051 0.000 0.861 99 V CB 1.271 33.163 31.823 0.115 0.000 0.985 99 V HN 0.719 nan 8.190 nan 0.000 0.436 100 V N 2.926 122.682 119.914 -0.263 0.000 2.864 100 V HA 0.954 5.089 4.120 0.024 0.000 0.314 100 V C 0.034 175.921 176.094 -0.343 0.000 1.073 100 V CA -0.659 61.432 62.300 -0.348 0.000 0.956 100 V CB 2.034 33.511 31.823 -0.577 0.000 1.023 100 V HN 1.019 nan 8.190 nan 0.000 0.435 101 A N 1.365 124.060 122.820 -0.207 0.000 2.402 101 A HA 0.637 4.972 4.320 0.024 0.000 0.291 101 A C -1.234 176.337 177.584 -0.022 0.000 1.051 101 A CA -0.412 51.576 52.037 -0.081 0.000 0.716 101 A CB 1.314 20.278 19.000 -0.059 0.000 1.223 101 A HN 0.730 nan 8.150 nan 0.000 0.425 102 D N 3.300 123.760 120.400 0.101 0.000 2.485 102 D HA 0.275 4.929 4.640 0.024 0.000 0.221 102 D C 0.389 176.722 176.300 0.054 0.000 1.112 102 D CA -0.108 53.941 54.000 0.081 0.000 0.911 102 D CB 0.598 41.491 40.800 0.155 0.000 1.019 102 D HN 0.483 nan 8.370 nan 0.000 0.516 103 L N 2.189 123.426 121.223 0.024 0.000 2.591 103 L HA 0.022 4.377 4.340 0.024 0.000 0.228 103 L C 1.359 178.235 176.870 0.009 0.000 1.133 103 L CA -0.045 54.814 54.840 0.031 0.000 0.880 103 L CB -0.182 41.903 42.059 0.044 0.000 1.033 103 L HN 0.281 nan 8.230 nan 0.000 0.450 104 S N 0.081 115.771 115.700 -0.018 0.000 2.640 104 S HA 0.450 4.935 4.470 0.024 0.000 0.262 104 S C 0.237 174.764 174.600 -0.122 0.000 1.232 104 S CA -0.223 57.942 58.200 -0.059 0.000 0.988 104 S CB 1.510 64.671 63.200 -0.065 0.000 1.034 104 S HN 0.129 nan 8.310 nan 0.000 0.569 105 A N 1.027 123.716 122.820 -0.218 0.000 2.644 105 A HA 0.451 4.786 4.320 0.024 0.000 0.343 105 A C 0.250 177.676 177.584 -0.263 0.000 1.324 105 A CA -0.711 51.100 52.037 -0.377 0.000 0.846 105 A CB -0.111 18.353 19.000 -0.893 0.000 1.128 105 A HN 0.750 nan 8.150 nan 0.000 0.484 106 R N 2.569 122.969 120.500 -0.166 0.000 2.446 106 R HA 0.005 4.359 4.340 0.024 0.000 0.325 106 R C -0.281 175.958 176.300 -0.102 0.000 0.997 106 R CA 0.238 56.273 56.100 -0.108 0.000 1.010 106 R CB -0.143 30.115 30.300 -0.070 0.000 0.946 106 R HN 0.797 nan 8.270 nan 0.000 0.422 107 N N 2.077 120.728 118.700 -0.082 0.000 2.747 107 N HA -0.205 4.550 4.740 0.024 0.000 0.249 107 N C -1.098 174.372 175.510 -0.068 0.000 1.107 107 N CA 1.634 54.651 53.050 -0.054 0.000 0.707 107 N CB -0.682 37.784 38.487 -0.036 0.000 1.054 107 N HN 0.697 nan 8.380 nan 0.000 0.555 108 K N -1.194 119.141 120.400 -0.109 0.000 2.350 108 K HA 0.638 4.972 4.320 0.024 0.000 0.241 108 K C 0.646 177.246 176.600 0.000 0.000 0.994 108 K CA -0.979 55.248 56.287 -0.101 0.000 0.839 108 K CB 1.823 34.234 32.500 -0.148 0.000 1.244 108 K HN -0.037 nan 8.250 nan 0.000 0.443 109 L N -0.050 121.210 121.223 0.062 0.000 2.758 109 L HA 0.403 4.758 4.340 0.024 0.000 0.234 109 L C -0.650 176.405 176.870 0.309 0.000 1.049 109 L CA 0.444 55.411 54.840 0.210 0.000 0.908 109 L CB 0.537 42.724 42.059 0.214 0.000 1.362 109 L HN 0.774 nan 8.230 nan 0.000 0.499 110 F N -2.329 117.733 119.950 0.186 0.000 2.563 110 F HA 0.565 5.106 4.527 0.022 0.000 0.316 110 F C 0.854 176.661 175.800 0.011 0.000 1.076 110 F CA -0.874 57.143 58.000 0.029 0.000 0.921 110 F CB 1.202 40.205 39.000 0.005 0.000 1.209 110 F HN -0.281 nan 8.300 nan 0.000 0.462 111 K N 1.055 121.451 120.400 -0.007 0.000 2.021 111 K HA 0.183 4.518 4.320 0.024 0.000 0.205 111 K C 0.033 176.699 176.600 0.110 0.000 1.047 111 K CA 1.114 57.346 56.287 -0.090 0.000 0.943 111 K CB 0.075 32.420 32.500 -0.257 0.000 0.725 111 K HN 0.599 nan 8.250 nan 0.000 0.439 112 R N 0.584 121.230 120.500 0.243 0.000 2.744 112 R HA 0.223 4.578 4.340 0.024 0.000 0.279 112 R C -1.198 175.310 176.300 0.346 0.000 0.977 112 R CA -0.795 55.447 56.100 0.238 0.000 0.906 112 R CB 1.845 32.208 30.300 0.104 0.000 1.197 112 R HN -0.079 nan 8.270 nan 0.000 0.463 113 E N 2.505 122.886 120.200 0.302 0.000 2.220 113 E HA 0.062 4.426 4.350 0.024 0.000 0.272 113 E C -0.915 175.693 176.600 0.013 0.000 1.099 113 E CA -0.039 56.455 56.400 0.156 0.000 0.907 113 E CB 0.394 30.201 29.700 0.179 0.000 1.022 113 E HN 0.428 nan 8.360 nan 0.000 0.428 114 R N 2.633 123.078 120.500 -0.091 0.000 2.680 114 R HA 0.389 4.744 4.340 0.024 0.000 0.269 114 R C -1.215 175.019 176.300 -0.110 0.000 1.026 114 R CA -0.911 55.146 56.100 -0.072 0.000 0.889 114 R CB 0.746 31.020 30.300 -0.043 0.000 1.241 114 R HN 0.341 nan 8.270 nan 0.000 0.463 115 D N 2.026 122.381 120.400 -0.075 0.000 2.539 115 D HA 0.542 5.197 4.640 0.024 0.000 0.276 115 D C -0.181 176.080 176.300 -0.065 0.000 1.206 115 D CA -0.522 53.433 54.000 -0.076 0.000 1.081 115 D CB 0.759 41.527 40.800 -0.053 0.000 1.142 115 D HN 0.719 nan 8.370 nan 0.000 0.595 116 A N -0.561 122.225 122.820 -0.057 0.000 2.386 116 A HA 0.445 4.780 4.320 0.024 0.000 0.246 116 A C 0.231 177.793 177.584 -0.035 0.000 1.089 116 A CA -0.365 51.642 52.037 -0.048 0.000 0.790 116 A CB -0.121 18.853 19.000 -0.044 0.000 1.042 116 A HN 0.518 nan 8.150 nan 0.000 0.497 117 I N 0.558 121.111 120.570 -0.029 0.000 2.378 117 I HA 0.231 4.416 4.170 0.024 0.000 0.291 117 I C 1.380 177.489 176.117 -0.013 0.000 0.992 117 I CA -0.292 60.995 61.300 -0.021 0.000 1.154 117 I CB 1.891 39.878 38.000 -0.021 0.000 1.315 117 I HN 0.980 nan 8.210 nan 0.000 0.448 118 K N 4.309 124.702 120.400 -0.011 0.000 2.155 118 K HA 0.005 4.340 4.320 0.024 0.000 0.203 118 K C 0.175 176.774 176.600 -0.003 0.000 1.052 118 K CA 1.126 57.409 56.287 -0.007 0.000 0.948 118 K CB 0.315 32.811 32.500 -0.006 0.000 0.728 118 K HN 0.778 nan 8.250 nan 0.000 0.448 125 E N 1.818 122.008 120.200 -0.016 0.000 2.335 125 E HA 0.381 4.746 4.350 0.024 0.000 0.280 125 E C -1.349 175.229 176.600 -0.037 0.000 0.918 125 E CA -0.771 55.618 56.400 -0.019 0.000 0.765 125 E CB 1.356 31.044 29.700 -0.019 0.000 1.218 125 E HN 0.465 nan 8.360 nan 0.000 0.425 126 N N 3.082 121.756 118.700 -0.044 0.000 2.416 126 N HA 0.003 4.758 4.740 0.024 0.000 0.271 126 N C -0.107 175.346 175.510 -0.096 0.000 1.245 126 N CA 0.318 53.327 53.050 -0.068 0.000 0.940 126 N CB 0.467 38.914 38.487 -0.066 0.000 1.175 126 N HN 0.545 nan 8.380 nan 0.000 0.483 127 N N 3.210 121.857 118.700 -0.087 0.000 2.322 127 N HA 0.158 4.912 4.740 0.024 0.000 0.194 127 N C -0.733 174.722 175.510 -0.092 0.000 1.126 127 N CA 0.105 53.104 53.050 -0.085 0.000 0.845 127 N CB 0.080 38.542 38.487 -0.041 0.000 0.976 127 N HN 0.507 nan 8.380 nan 0.000 0.475 128 L N -0.227 120.927 121.223 -0.115 0.000 2.330 128 L HA 0.345 4.700 4.340 0.024 0.000 0.271 128 L C -0.446 176.349 176.870 -0.126 0.000 1.013 128 L CA -1.087 53.711 54.840 -0.069 0.000 0.816 128 L CB 1.343 43.380 42.059 -0.036 0.000 1.287 128 L HN 0.008 nan 8.230 nan 0.000 0.435 129 Y N 2.911 123.235 120.300 0.039 0.000 2.903 129 Y HA 0.451 5.015 4.550 0.023 0.000 0.387 129 Y C -0.167 175.754 175.900 0.035 0.000 1.189 129 Y CA -0.101 58.017 58.100 0.029 0.000 1.856 129 Y CB -0.117 38.354 38.460 0.019 0.000 1.917 129 Y HN 0.245 nan 8.280 nan 0.000 0.448 130 I N -0.846 119.794 120.570 0.116 0.000 2.644 130 I HA 0.145 4.330 4.170 0.024 0.000 0.291 130 I C 0.259 176.387 176.117 0.018 0.000 1.180 130 I CA -0.881 60.476 61.300 0.094 0.000 1.040 130 I CB 2.086 40.124 38.000 0.064 0.000 1.255 130 I HN 0.031 nan 8.210 nan 0.000 0.422 131 S N 2.559 118.285 115.700 0.044 0.000 3.587 131 S HA -0.191 4.294 4.470 0.024 0.000 0.337 131 S C -0.172 174.356 174.600 -0.120 0.000 1.119 131 S CA 1.036 59.121 58.200 -0.192 0.000 0.976 131 S CB -0.969 61.911 63.200 -0.534 0.000 0.922 131 S HN 0.870 nan 8.310 nan 0.000 0.503 132 D N 0.425 120.911 120.400 0.144 0.000 2.479 132 D HA 0.422 5.077 4.640 0.024 0.000 0.247 132 D C 0.927 177.374 176.300 0.244 0.000 1.119 132 D CA -0.972 53.126 54.000 0.163 0.000 0.922 132 D CB -0.073 40.767 40.800 0.067 0.000 1.014 132 D HN 0.474 nan 8.370 nan 0.000 0.510 133 Y N 2.284 122.805 120.300 0.368 0.000 2.315 133 Y HA -0.073 4.513 4.550 0.059 0.000 0.288 133 Y C 1.381 177.359 175.900 0.130 0.000 1.154 133 Y CA 0.998 59.242 58.100 0.241 0.000 1.229 133 Y CB -0.234 38.298 38.460 0.120 0.000 0.980 133 Y HN 0.112 nan 8.280 nan 0.000 0.540 134 K N 0.374 120.413 120.400 -0.603 0.000 2.442 134 K HA -0.038 4.297 4.320 0.024 0.000 0.198 134 K C 1.683 178.243 176.600 -0.067 0.000 1.042 134 K CA 1.170 57.228 56.287 -0.382 0.000 0.958 134 K CB -0.207 32.044 32.500 -0.414 0.000 0.766 134 K HN 0.508 nan 8.250 nan 0.000 0.474 135 M N 0.493 120.105 119.600 0.020 0.000 2.460 135 M HA -0.090 4.405 4.480 0.024 0.000 0.263 135 M C 0.479 176.856 176.300 0.129 0.000 1.071 135 M CA 0.644 56.007 55.300 0.105 0.000 1.096 135 M CB -0.066 32.623 32.600 0.148 0.000 1.408 135 M HN 0.066 nan 8.290 nan 0.000 0.463 136 L N 2.262 123.565 121.223 0.134 0.000 2.334 136 L HA 0.161 4.515 4.340 0.024 0.000 0.286 136 L C 0.453 177.486 176.870 0.271 0.000 1.108 136 L CA 0.057 55.003 54.840 0.177 0.000 0.875 136 L CB 0.280 42.428 42.059 0.148 0.000 1.246 136 L HN 0.070 nan 8.230 nan 0.000 0.439 137 T N 0.130 114.878 114.554 0.323 0.000 2.912 137 T HA 0.230 4.594 4.350 0.024 0.000 0.280 137 T C 0.750 175.801 174.700 0.584 0.000 0.989 137 T CA -0.534 61.838 62.100 0.453 0.000 0.995 137 T CB 0.658 69.722 68.868 0.326 0.000 1.077 137 T HN 0.290 nan 8.240 nan 0.000 0.531 138 F N 0.977 121.153 119.950 0.377 0.000 2.664 138 F HA 0.064 4.604 4.527 0.022 0.000 0.297 138 F C 1.097 177.085 175.800 0.314 0.000 1.164 138 F CA 0.073 58.132 58.000 0.099 0.000 1.472 138 F CB -1.038 38.003 39.000 0.069 0.000 1.108 138 F HN 0.609 nan 8.300 nan 0.000 0.596 139 D N -0.588 119.970 120.400 0.263 0.000 2.264 139 D HA -0.156 4.498 4.640 0.024 0.000 0.208 139 D C 2.412 178.644 176.300 -0.112 0.000 0.966 139 D CA 1.328 55.333 54.000 0.008 0.000 0.864 139 D CB -0.249 40.584 40.800 0.055 0.000 0.933 139 D HN 0.292 nan 8.370 nan 0.000 0.499 140 V N -0.990 118.858 119.914 -0.110 0.000 2.324 140 V HA -0.281 3.853 4.120 0.024 0.000 0.250 140 V C 1.740 177.707 176.094 -0.212 0.000 1.060 140 V CA 1.487 63.668 62.300 -0.199 0.000 1.042 140 V CB -1.154 30.476 31.823 -0.322 0.000 0.650 140 V HN 0.171 nan 8.190 nan 0.000 0.450 141 F N 0.412 120.311 119.950 -0.086 0.000 2.797 141 F HA 0.270 4.811 4.527 0.023 0.000 0.302 141 F C 2.483 178.305 175.800 0.036 0.000 1.130 141 F CA 0.491 58.452 58.000 -0.065 0.000 1.387 141 F CB -0.230 38.629 39.000 -0.236 0.000 1.107 141 F HN 0.033 nan 8.300 nan 0.000 0.577 142 R N 1.805 122.297 120.500 -0.014 0.000 2.080 142 R HA -0.159 4.196 4.340 0.024 0.000 0.236 142 R C -0.816 175.564 176.300 0.133 0.000 1.137 142 R CA 1.946 57.935 56.100 -0.184 0.000 0.943 142 R CB -1.518 28.291 30.300 -0.819 0.000 0.846 142 R HN 0.045 nan 8.270 nan 0.000 0.431 143 P HA -0.207 nan 4.420 nan 0.000 0.218 143 P C 0.917 178.417 177.300 0.333 0.000 1.152 143 P CA 1.587 64.803 63.100 0.194 0.000 0.857 143 P CB -0.122 31.684 31.700 0.177 0.000 0.787 144 L N -3.695 117.738 121.223 0.349 0.000 2.217 144 L HA -0.095 4.260 4.340 0.024 0.000 0.211 144 L C 2.195 179.221 176.870 0.259 0.000 1.107 144 L CA 0.979 55.991 54.840 0.287 0.000 0.783 144 L CB -0.866 41.296 42.059 0.171 0.000 0.919 144 L HN -0.072 nan 8.230 nan 0.000 0.442 145 F N 0.598 120.689 119.950 0.236 0.000 2.269 145 F HA -0.206 4.335 4.527 0.023 0.000 0.301 145 F C 2.042 177.968 175.800 0.211 0.000 1.082 145 F CA 1.359 59.498 58.000 0.230 0.000 1.360 145 F CB -0.115 39.049 39.000 0.274 0.000 1.041 145 F HN 0.177 nan 8.300 nan 0.000 0.512 146 D N -1.577 119.057 120.400 0.390 0.000 2.407 146 D HA -0.013 4.642 4.640 0.024 0.000 0.208 146 D C 0.121 176.563 176.300 0.237 0.000 1.083 146 D CA -0.003 54.165 54.000 0.279 0.000 0.844 146 D CB -0.062 40.877 40.800 0.231 0.000 0.967 146 D HN 0.124 nan 8.370 nan 0.000 0.506 147 F N 2.134 122.170 119.950 0.144 0.000 2.533 147 F HA -0.012 4.530 4.527 0.025 0.000 0.378 147 F C 0.852 176.707 175.800 0.093 0.000 1.070 147 F CA 0.031 58.106 58.000 0.125 0.000 1.172 147 F CB 0.584 39.685 39.000 0.169 0.000 1.085 147 F HN -0.351 nan 8.300 nan 0.000 0.552 148 V N 4.853 124.613 119.914 -0.257 0.000 4.262 148 V HA 0.063 4.197 4.120 0.024 0.000 0.188 148 V C 0.675 176.632 176.094 -0.229 0.000 1.073 148 V CA 0.066 62.293 62.300 -0.122 0.000 1.445 148 V CB -0.018 31.755 31.823 -0.084 0.000 1.904 148 V HN 0.684 nan 8.190 nan 0.000 0.449 149 N N -0.238 118.308 118.700 -0.258 0.000 2.275 149 N HA 0.209 4.964 4.740 0.024 0.000 0.236 149 N C -0.409 174.939 175.510 -0.270 0.000 1.154 149 N CA -0.212 52.726 53.050 -0.188 0.000 0.866 149 N CB 0.643 39.075 38.487 -0.091 0.000 1.093 149 N HN 0.391 nan 8.380 nan 0.000 0.515 150 E N 1.113 120.974 120.200 -0.566 0.000 2.409 150 E HA 0.004 4.369 4.350 0.024 0.000 0.257 150 E C 1.077 177.572 176.600 -0.176 0.000 1.150 150 E CA 0.282 56.435 56.400 -0.412 0.000 0.942 150 E CB 0.976 30.356 29.700 -0.534 0.000 0.979 150 E HN 0.088 nan 8.360 nan 0.000 0.447 151 K N 0.640 121.005 120.400 -0.058 0.000 2.214 151 K HA 0.050 4.385 4.320 0.024 0.000 0.201 151 K C -0.268 176.244 176.600 -0.147 0.000 1.049 151 K CA 0.550 56.781 56.287 -0.094 0.000 0.978 151 K CB 0.281 32.686 32.500 -0.157 0.000 0.842 151 K HN 0.446 nan 8.250 nan 0.000 0.474 152 Y N -0.710 119.631 120.300 0.068 0.000 2.528 152 Y HA 0.384 4.948 4.550 0.024 0.000 0.335 152 Y C -0.713 175.222 175.900 0.058 0.000 1.093 152 Y CA -1.130 56.989 58.100 0.032 0.000 1.134 152 Y CB 1.949 40.392 38.460 -0.028 0.000 1.253 152 Y HN -0.025 nan 8.280 nan 0.000 0.478 153 C N 5.285 124.629 119.300 0.073 0.000 2.407 153 C HA 0.680 5.155 4.460 0.024 0.000 0.328 153 C C -0.951 173.943 174.990 -0.161 0.000 1.137 153 C CA -0.682 58.300 59.018 -0.061 0.000 1.390 153 C CB -1.689 25.859 27.740 -0.319 0.000 1.989 153 C HN 0.688 nan 8.230 nan 0.000 0.432 154 I N 6.458 126.968 120.570 -0.100 0.000 2.412 154 I HA 0.571 4.756 4.170 0.024 0.000 0.296 154 I C -0.297 175.727 176.117 -0.155 0.000 0.987 154 I CA -0.585 60.642 61.300 -0.123 0.000 1.180 154 I CB 1.611 39.589 38.000 -0.036 0.000 1.340 154 I HN 0.473 nan 8.210 nan 0.000 0.455 155 I N 5.262 125.720 120.570 -0.186 0.000 2.512 155 I HA 0.224 4.409 4.170 0.024 0.000 0.287 155 I C -0.401 175.643 176.117 -0.122 0.000 1.069 155 I CA -0.730 60.474 61.300 -0.161 0.000 1.056 155 I CB 2.320 40.190 38.000 -0.216 0.000 1.229 155 I HN 0.534 nan 8.210 nan 0.000 0.429 156 K N 7.734 128.084 120.400 -0.084 0.000 2.250 156 K HA 0.453 4.788 4.320 0.024 0.000 0.285 156 K C -0.768 175.810 176.600 -0.036 0.000 1.097 156 K CA -0.415 55.833 56.287 -0.066 0.000 0.913 156 K CB 0.378 32.841 32.500 -0.062 0.000 1.179 156 K HN 0.543 nan 8.250 nan 0.000 0.462 157 L N 6.627 127.837 121.223 -0.021 0.000 2.426 157 L HA 0.167 4.522 4.340 0.024 0.000 0.271 157 L C -1.269 175.620 176.870 0.032 0.000 1.169 157 L CA -1.527 53.328 54.840 0.025 0.000 0.836 157 L CB 0.699 42.798 42.059 0.066 0.000 1.112 157 L HN 0.606 nan 8.230 nan 0.000 0.465 158 P HA 0.016 nan 4.420 nan 0.000 0.230 158 P C 0.411 177.774 177.300 0.104 0.000 1.168 158 P CA 0.583 63.721 63.100 0.063 0.000 0.793 158 P CB 0.641 32.389 31.700 0.080 0.000 0.851 159 T N -0.715 113.929 114.554 0.150 0.000 2.864 159 T HA 0.546 4.911 4.350 0.024 0.000 0.299 159 T C -0.608 174.255 174.700 0.271 0.000 1.166 159 T CA -0.559 61.674 62.100 0.222 0.000 1.007 159 T CB 0.854 69.900 68.868 0.297 0.000 1.219 159 T HN -0.235 nan 8.240 nan 0.000 0.506 160 L N 2.356 123.791 121.223 0.353 0.000 3.202 160 L HA 0.508 4.863 4.340 0.024 0.000 0.278 160 L C -0.717 176.539 176.870 0.643 0.000 1.268 160 L CA -0.310 54.806 54.840 0.459 0.000 1.034 160 L CB 0.313 42.503 42.059 0.218 0.000 1.407 160 L HN 0.439 nan 8.230 nan 0.000 0.581 161 F N 1.031 121.208 119.950 0.378 0.000 2.469 161 F HA 0.766 5.304 4.527 0.017 0.000 0.332 161 F C 0.771 176.690 175.800 0.197 0.000 1.103 161 F CA -0.047 58.124 58.000 0.286 0.000 0.979 161 F CB 1.246 40.388 39.000 0.236 0.000 1.137 161 F HN 0.100 nan 8.300 nan 0.000 0.463 162 G N 5.318 113.691 108.800 -0.711 0.000 2.728 162 G HA2 -0.244 3.731 3.960 0.024 0.000 0.294 162 G HA3 -0.244 3.731 3.960 0.024 0.000 0.294 162 G C 0.184 174.879 174.900 -0.340 0.000 1.342 162 G CA -0.083 44.605 45.100 -0.688 0.000 0.866 162 G HN 1.021 nan 8.290 nan 0.000 0.534 163 R N -0.090 120.147 120.500 -0.438 0.000 2.100 163 R HA 0.119 4.474 4.340 0.024 0.000 0.220 163 R C 2.840 178.912 176.300 -0.380 0.000 1.091 163 R CA 1.899 57.646 56.100 -0.588 0.000 0.986 163 R CB -0.876 28.884 30.300 -0.901 0.000 0.888 163 R HN 1.056 nan 8.270 nan 0.000 0.444 164 G N 0.543 109.185 108.800 -0.263 0.000 2.505 164 G HA2 -0.260 3.715 3.960 0.024 0.000 0.220 164 G HA3 -0.260 3.715 3.960 0.024 0.000 0.220 164 G C 1.302 176.157 174.900 -0.075 0.000 1.145 164 G CA 1.252 46.238 45.100 -0.189 0.000 0.761 164 G HN 0.233 nan 8.290 nan 0.000 0.571 165 V N 0.813 120.707 119.914 -0.033 0.000 2.453 165 V HA -0.037 4.098 4.120 0.024 0.000 0.247 165 V C 2.722 178.778 176.094 -0.063 0.000 1.048 165 V CA 1.159 63.478 62.300 0.032 0.000 1.049 165 V CB -0.248 31.655 31.823 0.135 0.000 0.672 165 V HN 0.393 nan 8.190 nan 0.000 0.457 166 I N 0.104 120.551 120.570 -0.204 0.000 2.286 166 I HA -0.181 4.004 4.170 0.024 0.000 0.245 166 I C 2.266 178.459 176.117 0.128 0.000 1.104 166 I CA 1.473 62.637 61.300 -0.227 0.000 1.397 166 I CB -0.403 37.527 38.000 -0.116 0.000 1.072 166 I HN 0.293 nan 8.210 nan 0.000 0.417 167 D N 0.577 121.042 120.400 0.109 0.000 2.097 167 D HA -0.152 4.503 4.640 0.024 0.000 0.195 167 D C 2.191 178.600 176.300 0.183 0.000 0.989 167 D CA 1.513 55.583 54.000 0.117 0.000 0.827 167 D CB -0.388 40.447 40.800 0.059 0.000 0.966 167 D HN 0.174 nan 8.370 nan 0.000 0.456 168 T N 0.436 115.136 114.554 0.242 0.000 2.665 168 T HA -0.201 4.164 4.350 0.024 0.000 0.268 168 T C 1.818 176.749 174.700 0.385 0.000 1.035 168 T CA 1.226 63.549 62.100 0.372 0.000 1.151 168 T CB -0.193 68.831 68.868 0.260 0.000 0.862 168 T HN 0.020 nan 8.240 nan 0.000 0.438 169 M N 0.620 120.415 119.600 0.326 0.000 2.229 169 M HA 0.094 4.589 4.480 0.024 0.000 0.264 169 M C 2.113 178.663 176.300 0.416 0.000 1.063 169 M CA 1.142 56.689 55.300 0.410 0.000 1.114 169 M CB -0.376 32.456 32.600 0.386 0.000 1.387 169 M HN -0.052 nan 8.290 nan 0.000 0.420 170 R N -0.195 120.428 120.500 0.205 0.000 2.189 170 R HA -0.018 4.336 4.340 0.024 0.000 0.218 170 R C 1.848 178.070 176.300 -0.132 0.000 1.074 170 R CA 0.974 56.918 56.100 -0.261 0.000 0.991 170 R CB -0.327 29.499 30.300 -0.791 0.000 0.883 170 R HN 0.414 nan 8.270 nan 0.000 0.457 171 I N -0.614 119.955 120.570 -0.000 0.000 2.286 171 I HA -0.266 3.918 4.170 0.024 0.000 0.245 171 I C 1.712 177.779 176.117 -0.083 0.000 1.104 171 I CA 1.175 62.415 61.300 -0.101 0.000 1.397 171 I CB -0.511 37.394 38.000 -0.158 0.000 1.072 171 I HN 0.142 nan 8.210 nan 0.000 0.417 172 Y N 0.694 121.066 120.300 0.120 0.000 2.181 172 Y HA -0.267 4.296 4.550 0.022 0.000 0.288 172 Y C 2.788 178.852 175.900 0.273 0.000 1.146 172 Y CA 1.359 59.581 58.100 0.205 0.000 1.164 172 Y CB -0.435 38.139 38.460 0.190 0.000 0.982 172 Y HN 0.232 nan 8.280 nan 0.000 0.515 173 C N -0.783 118.765 119.300 0.412 0.000 2.485 173 C HA -0.071 4.404 4.460 0.024 0.000 0.283 173 C C 2.418 177.635 174.990 0.380 0.000 1.478 173 C CA 1.029 60.309 59.018 0.437 0.000 1.741 173 C CB -1.410 26.642 27.740 0.520 0.000 1.675 173 C HN 0.414 nan 8.230 nan 0.000 0.573 174 S N -0.056 115.771 115.700 0.212 0.000 2.524 174 S HA 0.239 4.724 4.470 0.024 0.000 0.222 174 S C 1.510 176.195 174.600 0.141 0.000 1.040 174 S CA 0.081 58.354 58.200 0.122 0.000 0.915 174 S CB 0.091 63.265 63.200 -0.044 0.000 0.831 174 S HN 0.567 nan 8.310 nan 0.000 0.492 175 L N -0.099 121.128 121.223 0.007 0.000 2.341 175 L HA 0.275 4.629 4.340 0.024 0.000 0.214 175 L C -0.485 176.052 176.870 -0.555 0.000 1.115 175 L CA 0.771 55.426 54.840 -0.307 0.000 0.820 175 L CB -0.016 41.754 42.059 -0.483 0.000 0.944 175 L HN 0.176 nan 8.230 nan 0.000 0.452 176 F N -1.022 118.993 119.950 0.107 0.000 2.556 176 F HA 0.322 4.863 4.527 0.023 0.000 0.314 176 F C 0.929 176.742 175.800 0.021 0.000 1.106 176 F CA -0.902 57.117 58.000 0.032 0.000 0.911 176 F CB 1.497 40.528 39.000 0.051 0.000 1.190 176 F HN -0.314 nan 8.300 nan 0.000 0.448 177 K N 0.612 120.946 120.400 -0.109 0.000 2.444 177 K HA 0.078 4.412 4.320 0.024 0.000 0.193 177 K C 0.059 176.613 176.600 -0.076 0.000 1.024 177 K CA 0.330 56.345 56.287 -0.452 0.000 1.077 177 K CB 0.056 32.110 32.500 -0.744 0.000 0.833 177 K HN 0.302 nan 8.250 nan 0.000 0.517 178 N N 0.782 119.523 118.700 0.068 0.000 2.653 178 N HA 0.111 4.866 4.740 0.024 0.000 0.261 178 N C -1.950 173.615 175.510 0.092 0.000 1.216 178 N CA -0.166 52.928 53.050 0.073 0.000 0.784 178 N CB 1.264 39.768 38.487 0.029 0.000 1.327 178 N HN -0.261 nan 8.380 nan 0.000 0.539 179 V N 4.234 124.215 119.914 0.111 0.000 2.495 179 V HA 0.658 4.793 4.120 0.024 0.000 0.298 179 V C 0.008 176.106 176.094 0.007 0.000 1.031 179 V CA -0.725 61.615 62.300 0.066 0.000 0.871 179 V CB 1.687 33.599 31.823 0.150 0.000 0.988 179 V HN 0.510 nan 8.190 nan 0.000 0.432 180 R N 4.893 125.359 120.500 -0.057 0.000 2.837 180 R HA 0.761 5.116 4.340 0.024 0.000 0.271 180 R C -1.876 174.266 176.300 -0.263 0.000 0.993 180 R CA -0.874 55.122 56.100 -0.173 0.000 0.931 180 R CB 2.057 32.303 30.300 -0.091 0.000 1.206 180 R HN 0.544 nan 8.270 nan 0.000 0.474 181 L N 2.282 123.208 121.223 -0.495 0.000 2.329 181 L HA 0.607 4.961 4.340 0.024 0.000 0.279 181 L C -0.511 175.920 176.870 -0.732 0.000 1.014 181 L CA -0.926 53.507 54.840 -0.678 0.000 0.814 181 L CB 1.649 43.051 42.059 -1.095 0.000 1.257 181 L HN 0.404 nan 8.230 nan 0.000 0.424 182 L N 2.945 123.951 121.223 -0.363 0.000 2.388 182 L HA 0.603 4.957 4.340 0.024 0.000 0.264 182 L C -0.701 176.257 176.870 0.147 0.000 0.998 182 L CA -0.729 54.084 54.840 -0.046 0.000 0.817 182 L CB 2.499 44.562 42.059 0.006 0.000 1.338 182 L HN 0.471 nan 8.230 nan 0.000 0.414 183 K N 1.422 121.975 120.400 0.254 0.000 2.502 183 K HA 0.575 4.909 4.320 0.024 0.000 0.254 183 K C -1.255 175.418 176.600 0.122 0.000 0.947 183 K CA -0.407 55.906 56.287 0.043 0.000 0.834 183 K CB 1.416 33.770 32.500 -0.243 0.000 1.112 183 K HN 0.668 nan 8.250 nan 0.000 0.427 184 C N 2.757 122.095 119.300 0.064 0.000 2.382 184 C HA 0.173 4.648 4.460 0.024 0.000 0.363 184 C C 2.194 177.380 174.990 0.326 0.000 1.213 184 C CA -1.016 58.093 59.018 0.151 0.000 2.363 184 C CB 1.023 28.791 27.740 0.047 0.000 2.397 184 C HN 0.782 nan 8.230 nan 0.000 0.573 185 V N 2.247 122.336 119.914 0.292 0.000 2.252 185 V HA -0.197 3.937 4.120 0.024 0.000 0.249 185 V C 2.191 178.461 176.094 0.294 0.000 1.056 185 V CA 2.793 65.268 62.300 0.293 0.000 1.022 185 V CB -0.982 30.903 31.823 0.103 0.000 0.641 185 V HN 1.040 nan 8.190 nan 0.000 0.445 186 S N -0.538 115.253 115.700 0.152 0.000 2.631 186 S HA 0.029 4.513 4.470 0.024 0.000 0.217 186 S C 0.574 175.207 174.600 0.055 0.000 0.958 186 S CA -0.035 58.218 58.200 0.088 0.000 0.920 186 S CB -0.585 62.633 63.200 0.031 0.000 0.776 186 S HN 0.817 nan 8.310 nan 0.000 0.517 187 D N 1.709 122.137 120.400 0.047 0.000 2.268 187 D HA 0.239 4.894 4.640 0.024 0.000 0.249 187 D C -0.181 176.096 176.300 -0.039 0.000 1.008 187 D CA -0.452 53.526 54.000 -0.037 0.000 0.939 187 D CB 2.047 42.779 40.800 -0.114 0.000 1.170 187 D HN 0.205 nan 8.370 nan 0.000 0.468 188 S N 1.108 116.771 115.700 -0.062 0.000 2.549 188 S HA 0.072 4.556 4.470 0.024 0.000 0.279 188 S C -0.281 174.251 174.600 -0.113 0.000 1.321 188 S CA -0.553 57.653 58.200 0.011 0.000 1.054 188 S CB 0.241 63.458 63.200 0.028 0.000 0.899 188 S HN 0.604 nan 8.310 nan 0.000 0.497 189 W N 3.337 124.641 121.300 0.006 0.000 3.151 189 W HA 0.412 5.087 4.660 0.024 0.000 0.424 189 W C 0.384 176.908 176.519 0.008 0.000 1.012 189 W CA -0.474 56.864 57.345 -0.011 0.000 2.018 189 W CB -0.191 29.257 29.460 -0.020 0.000 1.087 189 W HN 0.573 nan 8.180 nan 0.000 0.740 190 L N 0.003 121.340 121.223 0.191 0.000 2.515 190 L HA 0.189 4.544 4.340 0.024 0.000 0.223 190 L C 0.845 177.887 176.870 0.287 0.000 1.079 190 L CA 0.912 55.912 54.840 0.266 0.000 0.857 190 L CB -0.445 41.762 42.059 0.246 0.000 1.050 190 L HN -0.302 nan 8.230 nan 0.000 0.476 191 K N 0.533 121.000 120.400 0.112 0.000 2.267 191 K HA 0.287 4.621 4.320 0.024 0.000 0.246 191 K C -0.508 176.067 176.600 -0.041 0.000 0.954 191 K CA -0.577 55.758 56.287 0.079 0.000 0.824 191 K CB 1.567 34.098 32.500 0.051 0.000 1.167 191 K HN -0.094 nan 8.250 nan 0.000 0.431 192 D N 0.418 120.819 120.400 0.002 0.000 2.881 192 D HA -0.029 4.626 4.640 0.024 0.000 0.240 192 D C -0.199 176.032 176.300 -0.114 0.000 1.249 192 D CA -0.328 53.603 54.000 -0.116 0.000 0.839 192 D CB -0.189 40.631 40.800 0.033 0.000 1.042 192 D HN 0.375 nan 8.370 nan 0.000 0.475 193 S N -0.908 114.712 115.700 -0.134 0.000 2.601 193 S HA 0.745 5.230 4.470 0.024 0.000 0.271 193 S C 0.041 174.546 174.600 -0.158 0.000 1.305 193 S CA -0.648 57.491 58.200 -0.102 0.000 1.022 193 S CB 2.078 65.226 63.200 -0.088 0.000 0.940 193 S HN 0.502 nan 8.310 nan 0.000 0.525 194 A N 1.320 124.105 122.820 -0.059 0.000 2.583 194 A HA 0.799 5.133 4.320 0.024 0.000 0.289 194 A C -1.119 176.450 177.584 -0.025 0.000 1.151 194 A CA -0.990 51.045 52.037 -0.003 0.000 0.695 194 A CB 0.964 20.087 19.000 0.205 0.000 1.290 194 A HN 0.831 nan 8.150 nan 0.000 0.419 195 I N 1.022 121.565 120.570 -0.045 0.000 2.474 195 I HA 0.408 4.593 4.170 0.024 0.000 0.294 195 I C -0.294 175.747 176.117 -0.127 0.000 1.005 195 I CA -0.318 60.928 61.300 -0.090 0.000 1.113 195 I CB 1.917 39.855 38.000 -0.102 0.000 1.289 195 I HN 0.708 nan 8.210 nan 0.000 0.436 196 M N 6.629 126.140 119.600 -0.149 0.000 2.238 196 M HA 0.488 4.982 4.480 0.024 0.000 0.350 196 M C -1.657 174.528 176.300 -0.192 0.000 1.138 196 M CA -0.603 54.580 55.300 -0.195 0.000 1.040 196 M CB 1.525 33.970 32.600 -0.258 0.000 1.639 196 M HN 0.290 nan 8.290 nan 0.000 0.451 197 V N 4.732 124.554 119.914 -0.152 0.000 2.350 197 V HA 0.666 4.801 4.120 0.024 0.000 0.285 197 V C -0.091 175.947 176.094 -0.094 0.000 1.014 197 V CA -0.702 61.545 62.300 -0.089 0.000 0.831 197 V CB 0.986 32.800 31.823 -0.015 0.000 1.000 197 V HN 0.944 nan 8.190 nan 0.000 0.433 198 A N 4.363 127.066 122.820 -0.195 0.000 2.325 198 A HA 1.012 5.347 4.320 0.024 0.000 0.333 198 A C 0.034 177.468 177.584 -0.250 0.000 1.155 198 A CA -0.282 51.545 52.037 -0.351 0.000 0.814 198 A CB 1.550 20.011 19.000 -0.898 0.000 1.206 198 A HN 1.109 nan 8.150 nan 0.000 0.482 199 S N 0.230 115.867 115.700 -0.105 0.000 2.615 199 S HA 0.600 5.085 4.470 0.024 0.000 0.269 199 S C -1.049 173.660 174.600 0.181 0.000 1.161 199 S CA -0.228 57.965 58.200 -0.011 0.000 0.817 199 S CB 1.312 64.387 63.200 -0.208 0.000 1.131 199 S HN 1.415 nan 8.310 nan 0.000 0.467 200 D N 0.439 120.909 120.400 0.118 0.000 3.437 200 D HA -0.131 4.524 4.640 0.024 0.000 0.243 200 D C -0.189 176.132 176.300 0.034 0.000 1.104 200 D CA 0.391 54.419 54.000 0.046 0.000 1.009 200 D CB -1.181 39.586 40.800 -0.055 0.000 0.937 200 D HN 0.683 nan 8.370 nan 0.000 0.417 201 V N 1.745 121.672 119.914 0.021 0.000 3.139 201 V HA 0.029 4.164 4.120 0.024 0.000 0.307 201 V C 1.402 177.337 176.094 -0.265 0.000 1.095 201 V CA 0.140 62.255 62.300 -0.307 0.000 1.160 201 V CB 1.496 33.164 31.823 -0.259 0.000 1.003 201 V HN 0.803 nan 8.190 nan 0.000 0.489 202 C N 5.114 124.212 119.300 -0.338 0.000 2.492 202 C HA 0.362 4.837 4.460 0.024 0.000 0.284 202 C C 1.430 176.328 174.990 -0.154 0.000 1.082 202 C CA -0.908 58.002 59.018 -0.180 0.000 1.555 202 C CB -0.829 26.872 27.740 -0.066 0.000 1.798 202 C HN 1.017 nan 8.230 nan 0.000 0.413 203 K N 2.079 122.409 120.400 -0.116 0.000 2.147 203 K HA -0.126 4.208 4.320 0.024 0.000 0.205 203 K C 1.968 178.532 176.600 -0.059 0.000 1.049 203 K CA 1.426 57.659 56.287 -0.090 0.000 0.936 203 K CB 0.126 32.600 32.500 -0.043 0.000 0.722 203 K HN 0.713 nan 8.250 nan 0.000 0.446 204 K N 0.821 121.200 120.400 -0.035 0.000 2.032 204 K HA -0.221 4.114 4.320 0.024 0.000 0.218 204 K C 1.532 178.118 176.600 -0.023 0.000 1.054 204 K CA 2.230 58.507 56.287 -0.017 0.000 0.941 204 K CB -0.214 32.288 32.500 0.002 0.000 0.720 204 K HN 0.291 nan 8.250 nan 0.000 0.449 205 N N 0.200 118.882 118.700 -0.030 0.000 2.236 205 N HA -0.058 4.697 4.740 0.024 0.000 0.196 205 N C 1.363 176.839 175.510 -0.056 0.000 1.114 205 N CA 0.143 53.175 53.050 -0.032 0.000 0.859 205 N CB -0.005 38.469 38.487 -0.021 0.000 0.982 205 N HN 0.058 nan 8.380 nan 0.000 0.493 206 L N 0.717 121.870 121.223 -0.117 0.000 2.109 206 L HA 0.055 4.409 4.340 0.024 0.000 0.207 206 L C 1.017 177.864 176.870 -0.037 0.000 1.086 206 L CA 1.852 56.609 54.840 -0.138 0.000 0.760 206 L CB -0.757 41.139 42.059 -0.273 0.000 0.910 206 L HN -0.077 nan 8.230 nan 0.000 0.437 207 D N -0.142 120.234 120.400 -0.040 0.000 2.123 207 D HA -0.190 4.464 4.640 0.024 0.000 0.196 207 D C 2.309 178.602 176.300 -0.012 0.000 0.992 207 D CA 1.658 55.646 54.000 -0.020 0.000 0.833 207 D CB -0.185 40.604 40.800 -0.018 0.000 0.954 207 D HN 0.387 nan 8.370 nan 0.000 0.455 208 L N -0.452 120.769 121.223 -0.003 0.000 2.156 208 L HA -0.099 4.256 4.340 0.024 0.000 0.208 208 L C 2.232 179.110 176.870 0.014 0.000 1.095 208 L CA 0.420 55.260 54.840 0.000 0.000 0.770 208 L CB -0.248 41.809 42.059 -0.004 0.000 0.914 208 L HN -0.016 nan 8.230 nan 0.000 0.439 209 F N 0.256 120.126 119.950 -0.134 0.000 2.053 209 F HA -0.231 4.310 4.527 0.023 0.000 0.292 209 F C 2.582 178.296 175.800 -0.144 0.000 1.125 209 F CA 1.506 59.402 58.000 -0.174 0.000 1.193 209 F CB -0.133 38.709 39.000 -0.263 0.000 0.996 209 F HN -0.101 nan 8.300 nan 0.000 0.470 210 M N 0.166 119.704 119.600 -0.104 0.000 2.144 210 M HA -0.233 4.262 4.480 0.024 0.000 0.260 210 M C 2.572 178.738 176.300 -0.222 0.000 1.067 210 M CA 1.797 56.945 55.300 -0.252 0.000 1.095 210 M CB -1.702 30.815 32.600 -0.138 0.000 1.365 210 M HN 0.419 nan 8.290 nan 0.000 0.406 211 S N -0.716 114.910 115.700 -0.125 0.000 2.353 211 S HA -0.246 4.239 4.470 0.024 0.000 0.222 211 S C 1.896 176.436 174.600 -0.100 0.000 1.035 211 S CA 2.112 60.262 58.200 -0.085 0.000 1.025 211 S CB -0.359 62.816 63.200 -0.042 0.000 0.902 211 S HN 0.662 nan 8.310 nan 0.000 0.440 212 H N 0.177 119.115 119.070 -0.221 0.000 2.270 212 H HA -0.003 4.568 4.556 0.025 0.000 0.299 212 H C 2.059 177.230 175.328 -0.262 0.000 1.077 212 H CA 2.214 58.126 56.048 -0.227 0.000 1.294 212 H CB -0.683 28.925 29.762 -0.257 0.000 1.371 212 H HN 0.227 nan 8.280 nan 0.000 0.491 213 V N 0.984 120.718 119.914 -0.300 0.000 2.324 213 V HA -0.301 3.833 4.120 0.024 0.000 0.250 213 V C 2.283 178.284 176.094 -0.156 0.000 1.060 213 V CA 2.417 64.551 62.300 -0.276 0.000 1.042 213 V CB -0.448 31.113 31.823 -0.436 0.000 0.650 213 V HN 0.467 nan 8.190 nan 0.000 0.450 214 K N -0.560 119.752 120.400 -0.147 0.000 2.097 214 K HA -0.157 4.177 4.320 0.024 0.000 0.206 214 K C 2.476 179.028 176.600 -0.079 0.000 1.049 214 K CA 1.583 57.843 56.287 -0.045 0.000 0.933 214 K CB -0.328 32.150 32.500 -0.037 0.000 0.717 214 K HN 0.365 nan 8.250 nan 0.000 0.442 215 S N 0.245 115.852 115.700 -0.155 0.000 2.371 215 S HA -0.079 4.405 4.470 0.024 0.000 0.224 215 S C 1.958 176.445 174.600 -0.189 0.000 1.029 215 S CA 0.778 58.879 58.200 -0.164 0.000 0.978 215 S CB -0.043 63.040 63.200 -0.195 0.000 0.833 215 S HN 0.058 nan 8.310 nan 0.000 0.466 216 V N 1.377 121.123 119.914 -0.279 0.000 2.307 216 V HA -0.133 4.002 4.120 0.024 0.000 0.245 216 V C 2.567 178.569 176.094 -0.153 0.000 1.045 216 V CA 2.270 64.427 62.300 -0.238 0.000 1.024 216 V CB -1.238 30.402 31.823 -0.304 0.000 0.651 216 V HN 0.526 nan 8.190 nan 0.000 0.449 217 T N -0.865 113.620 114.554 -0.116 0.000 2.833 217 T HA -0.147 4.217 4.350 0.024 0.000 0.269 217 T C 1.038 175.704 174.700 -0.058 0.000 1.054 217 T CA 1.116 63.176 62.100 -0.066 0.000 1.135 217 T CB -0.252 68.645 68.868 0.048 0.000 0.869 217 T HN 0.593 nan 8.240 nan 0.000 0.466 218 K N 0.677 121.046 120.400 -0.052 0.000 3.192 218 K HA -0.118 4.217 4.320 0.024 0.000 0.278 218 K C -0.714 175.878 176.600 -0.014 0.000 1.164 218 K CA 0.159 56.422 56.287 -0.040 0.000 0.816 218 K CB -2.075 30.395 32.500 -0.049 0.000 1.256 218 K HN 0.340 nan 8.250 nan 0.000 0.497 219 S N -0.825 114.888 115.700 0.021 0.000 2.536 219 S HA 0.280 4.765 4.470 0.024 0.000 0.271 219 S C 0.563 175.243 174.600 0.134 0.000 1.134 219 S CA -0.546 57.688 58.200 0.056 0.000 0.897 219 S CB 1.965 65.183 63.200 0.031 0.000 1.094 219 S HN 0.154 nan 8.310 nan 0.000 0.473 220 S N 1.563 117.340 115.700 0.128 0.000 2.395 220 S HA 0.028 4.512 4.470 0.024 0.000 0.225 220 S C 1.023 175.813 174.600 0.316 0.000 1.027 220 S CA 1.227 59.528 58.200 0.167 0.000 0.965 220 S CB -0.123 63.143 63.200 0.111 0.000 0.812 220 S HN 0.873 nan 8.310 nan 0.000 0.482 221 S N -0.176 115.687 115.700 0.273 0.000 2.747 221 S HA 0.444 4.928 4.470 0.024 0.000 0.300 221 S C -0.368 174.257 174.600 0.042 0.000 1.121 221 S CA -0.890 57.489 58.200 0.298 0.000 0.995 221 S CB 0.494 63.795 63.200 0.169 0.000 1.113 221 S HN 0.565 nan 8.310 nan 0.000 0.547 222 W N 1.405 122.431 121.300 -0.457 0.000 2.137 222 W HA 0.357 5.031 4.660 0.022 0.000 0.344 222 W C -0.896 175.442 176.519 -0.300 0.000 1.286 222 W CA -0.096 56.778 57.345 -0.784 0.000 1.240 222 W CB 0.579 29.648 29.460 -0.652 0.000 1.141 222 W HN 0.515 nan 8.180 nan 0.000 0.579 223 K N 4.410 124.011 120.400 -1.332 0.000 2.507 223 K HA 0.064 4.398 4.320 0.024 0.000 0.252 223 K C 0.757 176.754 176.600 -1.005 0.000 0.943 223 K CA -0.505 55.270 56.287 -0.854 0.000 0.808 223 K CB 1.688 33.895 32.500 -0.489 0.000 1.142 223 K HN 0.491 nan 8.250 nan 0.000 0.426 224 D N 1.306 121.472 120.400 -0.390 0.000 2.157 224 D HA -0.198 4.456 4.640 0.024 0.000 0.191 224 D C 1.660 177.885 176.300 -0.125 0.000 1.004 224 D CA 1.465 55.427 54.000 -0.063 0.000 0.854 224 D CB 0.286 41.103 40.800 0.028 0.000 0.936 224 D HN 0.168 nan 8.370 nan 0.000 0.446 225 V N 1.846 121.654 119.914 -0.175 0.000 2.363 225 V HA -0.266 3.868 4.120 0.024 0.000 0.254 225 V C 1.285 177.290 176.094 -0.148 0.000 1.074 225 V CA 1.819 64.037 62.300 -0.137 0.000 1.069 225 V CB -0.479 31.258 31.823 -0.143 0.000 0.659 225 V HN 0.189 nan 8.190 nan 0.000 0.455 226 N N -0.529 117.995 118.700 -0.294 0.000 2.362 226 N HA 0.027 4.782 4.740 0.024 0.000 0.204 226 N C 0.544 176.069 175.510 0.025 0.000 1.166 226 N CA 0.172 53.089 53.050 -0.222 0.000 0.831 226 N CB 0.176 38.450 38.487 -0.354 0.000 1.008 226 N HN 0.249 nan 8.380 nan 0.000 0.472 227 S N 0.749 116.522 115.700 0.123 0.000 3.530 227 S HA 0.275 4.760 4.470 0.024 0.000 0.279 227 S C -0.116 174.639 174.600 0.258 0.000 1.280 227 S CA -0.260 58.147 58.200 0.345 0.000 0.946 227 S CB -0.131 63.284 63.200 0.359 0.000 1.501 227 S HN 0.096 nan 8.310 nan 0.000 0.498 228 V N 2.864 122.958 119.914 0.301 0.000 3.258 228 V HA 0.376 4.510 4.120 0.024 0.000 0.299 228 V C -1.314 174.990 176.094 0.349 0.000 1.376 228 V CA -1.042 61.401 62.300 0.239 0.000 1.063 228 V CB 2.226 34.130 31.823 0.135 0.000 1.103 228 V HN 0.604 nan 8.190 nan 0.000 0.451 229 Q N 1.970 121.928 119.800 0.262 0.000 2.421 229 Q HA 0.542 4.896 4.340 0.024 0.000 0.255 229 Q C -0.999 175.213 176.000 0.353 0.000 1.013 229 Q CA 0.615 56.582 55.803 0.273 0.000 0.895 229 Q CB 0.884 29.697 28.738 0.125 0.000 1.271 229 Q HN 0.610 nan 8.270 nan 0.000 0.460 230 F N -2.330 117.709 119.950 0.148 0.000 2.773 230 F HA 0.676 5.224 4.527 0.035 0.000 0.314 230 F C -1.349 174.537 175.800 0.143 0.000 1.160 230 F CA -1.079 56.996 58.000 0.126 0.000 0.920 230 F CB 0.987 40.084 39.000 0.161 0.000 1.323 230 F HN 0.461 nan 8.300 nan 0.000 0.457 231 S N 1.468 117.270 115.700 0.170 0.000 2.570 231 S HA 0.725 5.209 4.470 0.024 0.000 0.286 231 S C -0.806 173.981 174.600 0.313 0.000 1.099 231 S CA -0.562 57.685 58.200 0.078 0.000 0.913 231 S CB 2.327 65.534 63.200 0.012 0.000 1.085 231 S HN 0.862 nan 8.310 nan 0.000 0.480 232 I N -0.330 120.400 120.570 0.266 0.000 4.547 232 I HA 0.350 4.535 4.170 0.024 0.000 0.303 232 I C -0.814 175.387 176.117 0.139 0.000 1.188 232 I CA 0.234 61.723 61.300 0.315 0.000 1.320 232 I CB 0.264 38.599 38.000 0.560 0.000 1.495 232 I HN 0.623 nan 8.210 nan 0.000 0.462 233 L N 3.340 124.619 121.223 0.093 0.000 2.265 233 L HA 0.257 4.612 4.340 0.024 0.000 0.289 233 L C 1.065 177.943 176.870 0.015 0.000 1.033 233 L CA -0.437 54.422 54.840 0.031 0.000 0.814 233 L CB 1.140 43.212 42.059 0.021 0.000 1.203 233 L HN 0.203 nan 8.230 nan 0.000 0.423 234 N N 3.686 122.389 118.700 0.006 0.000 2.047 234 N HA -0.146 4.609 4.740 0.024 0.000 0.193 234 N C 0.273 175.785 175.510 0.002 0.000 1.055 234 N CA 0.872 53.924 53.050 0.004 0.000 0.847 234 N CB -0.687 37.802 38.487 0.003 0.000 1.038 234 N HN 0.666 nan 8.380 nan 0.000 0.427 235 N N 1.779 120.480 118.700 0.001 0.000 2.483 235 N HA 0.317 5.071 4.740 0.024 0.000 0.269 235 N C -2.541 172.986 175.510 0.027 0.000 1.209 235 N CA -1.176 51.880 53.050 0.010 0.000 0.969 235 N CB 0.856 39.342 38.487 -0.001 0.000 1.173 235 N HN 0.178 nan 8.380 nan 0.000 0.475 236 P HA 0.189 nan 4.420 nan 0.000 0.281 236 P C -0.215 177.116 177.300 0.052 0.000 1.281 236 P CA -0.573 62.609 63.100 0.137 0.000 0.811 236 P CB 0.924 32.740 31.700 0.194 0.000 1.154 237 V N 0.925 120.877 119.914 0.063 0.000 3.003 237 V HA 0.062 4.197 4.120 0.024 0.000 0.305 237 V C 0.742 176.755 176.094 -0.136 0.000 1.078 237 V CA -0.040 62.204 62.300 -0.094 0.000 1.083 237 V CB 0.127 31.905 31.823 -0.075 0.000 1.039 237 V HN 0.541 nan 8.190 nan 0.000 0.481 238 D N 2.109 122.439 120.400 -0.117 0.000 2.414 238 D HA 0.059 4.713 4.640 0.024 0.000 0.242 238 D C 1.267 177.558 176.300 -0.014 0.000 1.129 238 D CA 0.267 54.237 54.000 -0.050 0.000 0.885 238 D CB 1.546 42.336 40.800 -0.016 0.000 1.198 238 D HN 0.652 nan 8.370 nan 0.000 0.437 239 T N 2.644 117.185 114.554 -0.022 0.000 2.653 239 T HA -0.270 4.095 4.350 0.024 0.000 0.268 239 T C 1.697 176.416 174.700 0.031 0.000 1.035 239 T CA 2.066 64.153 62.100 -0.021 0.000 1.154 239 T CB -0.109 68.753 68.868 -0.010 0.000 0.862 239 T HN 0.591 nan 8.240 nan 0.000 0.441 240 E N 1.072 121.317 120.200 0.075 0.000 2.085 240 E HA -0.142 4.223 4.350 0.024 0.000 0.194 240 E C 1.885 178.578 176.600 0.155 0.000 0.994 240 E CA 1.205 57.668 56.400 0.105 0.000 0.801 240 E CB -1.021 28.750 29.700 0.119 0.000 0.743 240 E HN 0.530 nan 8.360 nan 0.000 0.453 241 F N 1.207 121.197 119.950 0.066 0.000 2.102 241 F HA -0.074 4.464 4.527 0.019 0.000 0.298 241 F C 2.003 177.849 175.800 0.077 0.000 1.105 241 F CA 1.566 59.624 58.000 0.096 0.000 1.239 241 F CB -0.157 38.850 39.000 0.012 0.000 0.991 241 F HN -0.035 nan 8.300 nan 0.000 0.474 242 I N 0.468 121.084 120.570 0.077 0.000 2.208 242 I HA -0.381 3.803 4.170 0.024 0.000 0.245 242 I C 2.106 178.247 176.117 0.039 0.000 1.097 242 I CA 1.275 62.567 61.300 -0.014 0.000 1.363 242 I CB -0.677 37.232 38.000 -0.152 0.000 1.051 242 I HN 0.197 nan 8.210 nan 0.000 0.413 243 N N 1.141 119.856 118.700 0.025 0.000 2.043 243 N HA -0.188 4.567 4.740 0.024 0.000 0.193 243 N C 1.779 177.304 175.510 0.025 0.000 1.037 243 N CA 1.401 54.472 53.050 0.036 0.000 0.851 243 N CB -0.322 38.184 38.487 0.031 0.000 1.027 243 N HN 0.368 nan 8.380 nan 0.000 0.422 244 K N -0.123 120.266 120.400 -0.019 0.000 2.063 244 K HA -0.139 4.196 4.320 0.024 0.000 0.208 244 K C 1.968 178.535 176.600 -0.054 0.000 1.048 244 K CA 0.976 57.233 56.287 -0.049 0.000 0.928 244 K CB -0.301 32.149 32.500 -0.083 0.000 0.713 244 K HN 0.145 nan 8.250 nan 0.000 0.442 245 F N 1.508 121.307 119.950 -0.251 0.000 2.206 245 F HA -0.088 4.446 4.527 0.013 0.000 0.298 245 F C 1.712 177.525 175.800 0.023 0.000 1.090 245 F CA 1.057 58.963 58.000 -0.156 0.000 1.323 245 F CB -0.026 38.836 39.000 -0.230 0.000 1.028 245 F HN -0.114 nan 8.300 nan 0.000 0.492 246 L N 0.179 121.486 121.223 0.140 0.000 2.201 246 L HA -0.173 4.181 4.340 0.024 0.000 0.212 246 L C 2.222 179.090 176.870 -0.003 0.000 1.105 246 L CA 1.232 56.126 54.840 0.089 0.000 0.775 246 L CB -0.728 41.416 42.059 0.142 0.000 0.913 246 L HN 0.201 nan 8.230 nan 0.000 0.440 247 E N -0.421 119.778 120.200 -0.001 0.000 2.209 247 E HA -0.246 4.119 4.350 0.024 0.000 0.196 247 E C 1.902 178.508 176.600 0.010 0.000 0.993 247 E CA 1.247 57.650 56.400 0.004 0.000 0.819 247 E CB -0.075 29.632 29.700 0.012 0.000 0.745 247 E HN 0.412 nan 8.360 nan 0.000 0.477 248 F N 1.069 120.885 119.950 -0.223 0.000 2.123 248 F HA -0.059 4.482 4.527 0.023 0.000 0.289 248 F C 2.635 178.269 175.800 -0.277 0.000 1.099 248 F CA 1.189 59.028 58.000 -0.269 0.000 1.234 248 F CB -0.619 38.141 39.000 -0.400 0.000 1.034 248 F HN -0.184 nan 8.300 nan 0.000 0.479 249 S N 0.637 116.083 115.700 -0.424 0.000 2.368 249 S HA -0.269 4.216 4.470 0.024 0.000 0.226 249 S C 1.865 176.356 174.600 -0.181 0.000 1.044 249 S CA 2.083 60.061 58.200 -0.370 0.000 1.062 249 S CB -0.562 62.594 63.200 -0.073 0.000 0.931 249 S HN 0.500 nan 8.310 nan 0.000 0.440 250 N N 0.810 119.489 118.700 -0.035 0.000 2.244 250 N HA 0.015 4.769 4.740 0.024 0.000 0.183 250 N C 1.761 177.255 175.510 -0.026 0.000 1.016 250 N CA 0.724 53.805 53.050 0.052 0.000 0.866 250 N CB -0.363 38.157 38.487 0.054 0.000 0.980 250 N HN 0.424 nan 8.380 nan 0.000 0.430 251 R N 0.183 120.609 120.500 -0.123 0.000 2.081 251 R HA -0.020 4.335 4.340 0.024 0.000 0.235 251 R C 1.935 178.157 176.300 -0.130 0.000 1.131 251 R CA 0.891 56.923 56.100 -0.113 0.000 0.960 251 R CB -0.349 29.878 30.300 -0.122 0.000 0.856 251 R HN 0.062 nan 8.270 nan 0.000 0.436 252 V N -0.132 119.574 119.914 -0.346 0.000 2.270 252 V HA -0.249 3.886 4.120 0.024 0.000 0.245 252 V C 1.848 177.816 176.094 -0.209 0.000 1.043 252 V CA 1.679 63.752 62.300 -0.377 0.000 1.014 252 V CB -0.599 30.745 31.823 -0.799 0.000 0.645 252 V HN 0.292 nan 8.190 nan 0.000 0.447 253 Y N 0.589 120.854 120.300 -0.058 0.000 2.224 253 Y HA -0.229 4.352 4.550 0.051 0.000 0.289 253 Y C 2.611 178.553 175.900 0.071 0.000 1.146 253 Y CA 1.622 59.733 58.100 0.020 0.000 1.182 253 Y CB -0.233 38.247 38.460 0.034 0.000 0.983 253 Y HN 0.303 nan 8.280 nan 0.000 0.524 254 E N 0.217 120.521 120.200 0.173 0.000 2.065 254 E HA -0.315 4.050 4.350 0.024 0.000 0.201 254 E C 2.410 179.111 176.600 0.169 0.000 1.016 254 E CA 1.271 57.747 56.400 0.127 0.000 0.818 254 E CB -0.322 29.404 29.700 0.044 0.000 0.749 254 E HN 0.503 nan 8.360 nan 0.000 0.453 255 A N 0.866 123.769 122.820 0.138 0.000 1.877 255 A HA -0.181 4.154 4.320 0.024 0.000 0.216 255 A C 2.211 179.911 177.584 0.192 0.000 1.186 255 A CA 1.254 53.390 52.037 0.165 0.000 0.620 255 A CB -0.702 18.461 19.000 0.271 0.000 0.822 255 A HN 0.151 nan 8.150 nan 0.000 0.443 256 L N -2.429 118.873 121.223 0.132 0.000 2.083 256 L HA -0.189 4.166 4.340 0.024 0.000 0.209 256 L C 2.564 179.334 176.870 -0.168 0.000 1.083 256 L CA 1.644 56.410 54.840 -0.122 0.000 0.752 256 L CB -0.609 41.382 42.059 -0.113 0.000 0.899 256 L HN 0.564 nan 8.230 nan 0.000 0.433 257 Y N -0.937 119.370 120.300 0.010 0.000 2.274 257 Y HA -0.345 4.219 4.550 0.023 0.000 0.290 257 Y C 2.527 178.494 175.900 0.111 0.000 1.145 257 Y CA 1.627 59.775 58.100 0.081 0.000 1.203 257 Y CB -0.142 38.389 38.460 0.119 0.000 0.984 257 Y HN 0.122 nan 8.280 nan 0.000 0.533 258 Y N -0.882 119.498 120.300 0.135 0.000 2.206 258 Y HA -0.140 4.423 4.550 0.022 0.000 0.292 258 Y C 2.268 178.172 175.900 0.006 0.000 1.123 258 Y CA 1.663 59.809 58.100 0.077 0.000 1.142 258 Y CB -0.563 37.939 38.460 0.070 0.000 1.006 258 Y HN -0.083 nan 8.280 nan 0.000 0.518 259 V N -0.099 119.843 119.914 0.046 0.000 2.427 259 V HA -0.320 3.814 4.120 0.024 0.000 0.248 259 V C 1.969 178.060 176.094 -0.005 0.000 1.051 259 V CA 2.455 64.745 62.300 -0.017 0.000 1.048 259 V CB -0.793 31.051 31.823 0.034 0.000 0.666 259 V HN 0.514 nan 8.190 nan 0.000 0.456 260 H N -0.731 118.323 119.070 -0.027 0.000 2.395 260 H HA -0.073 4.495 4.556 0.020 0.000 0.299 260 H C 2.521 177.768 175.328 -0.135 0.000 1.070 260 H CA 1.097 57.101 56.048 -0.074 0.000 1.356 260 H CB 0.110 29.809 29.762 -0.105 0.000 1.401 260 H HN 0.347 nan 8.280 nan 0.000 0.524 261 S N 0.654 116.286 115.700 -0.112 0.000 2.382 261 S HA -0.120 4.365 4.470 0.024 0.000 0.228 261 S C 2.164 176.662 174.600 -0.170 0.000 1.027 261 S CA 0.779 58.873 58.200 -0.176 0.000 0.991 261 S CB -0.156 62.895 63.200 -0.249 0.000 0.823 261 S HN 0.265 nan 8.310 nan 0.000 0.469 262 L N 0.531 121.629 121.223 -0.208 0.000 2.017 262 L HA -0.116 4.238 4.340 0.024 0.000 0.208 262 L C 2.396 179.223 176.870 -0.070 0.000 1.073 262 L CA 0.853 55.587 54.840 -0.177 0.000 0.745 262 L CB -0.513 41.444 42.059 -0.171 0.000 0.894 262 L HN 0.277 nan 8.230 nan 0.000 0.432 263 L N -0.942 120.285 121.223 0.005 0.000 1.989 263 L HA -0.301 4.054 4.340 0.024 0.000 0.211 263 L C 2.499 179.365 176.870 -0.008 0.000 1.071 263 L CA 1.907 56.779 54.840 0.053 0.000 0.749 263 L CB -0.763 41.359 42.059 0.105 0.000 0.890 263 L HN 0.161 nan 8.230 nan 0.000 0.431 264 Y N -0.362 119.852 120.300 -0.144 0.000 2.145 264 Y HA -0.247 4.321 4.550 0.030 0.000 0.286 264 Y C 2.683 178.455 175.900 -0.213 0.000 1.145 264 Y CA 1.976 59.964 58.100 -0.186 0.000 1.148 264 Y CB -0.536 37.819 38.460 -0.174 0.000 0.981 264 Y HN 0.235 nan 8.280 nan 0.000 0.507 265 S N -1.135 114.409 115.700 -0.260 0.000 2.423 265 S HA -0.178 4.306 4.470 0.024 0.000 0.231 265 S C 2.237 176.641 174.600 -0.328 0.000 1.014 265 S CA 1.099 59.020 58.200 -0.465 0.000 0.965 265 S CB -0.513 62.198 63.200 -0.815 0.000 0.785 265 S HN 0.561 nan 8.310 nan 0.000 0.495 266 S N 1.250 116.858 115.700 -0.153 0.000 2.357 266 S HA 0.055 4.540 4.470 0.024 0.000 0.221 266 S C 1.850 176.434 174.600 -0.028 0.000 1.031 266 S CA 0.891 59.152 58.200 0.102 0.000 0.982 266 S CB -0.248 63.088 63.200 0.226 0.000 0.853 266 S HN 0.451 nan 8.310 nan 0.000 0.458 267 M N 0.491 119.847 119.600 -0.405 0.000 2.319 267 M HA -0.037 4.458 4.480 0.024 0.000 0.265 267 M C 2.144 178.140 176.300 -0.507 0.000 1.068 267 M CA 1.187 55.973 55.300 -0.857 0.000 1.118 267 M CB -0.483 31.595 32.600 -0.870 0.000 1.395 267 M HN 0.304 nan 8.290 nan 0.000 0.435 268 T N -0.168 114.107 114.554 -0.464 0.000 2.851 268 T HA -0.021 4.344 4.350 0.024 0.000 0.262 268 T C 1.015 175.600 174.700 -0.192 0.000 1.043 268 T CA 0.417 62.277 62.100 -0.401 0.000 1.140 268 T CB -0.075 68.464 68.868 -0.548 0.000 0.872 268 T HN 0.293 nan 8.240 nan 0.000 0.446 269 S N 1.111 116.752 115.700 -0.098 0.000 2.542 269 S HA -0.092 4.392 4.470 0.024 0.000 0.287 269 S C 0.664 175.264 174.600 0.000 0.000 1.315 269 S CA -0.250 57.952 58.200 0.003 0.000 1.037 269 S CB 0.188 63.453 63.200 0.108 0.000 0.822 269 S HN 0.326 nan 8.310 nan 0.000 0.513 270 D N 2.005 122.409 120.400 0.006 0.000 2.350 270 D HA 0.001 4.655 4.640 0.024 0.000 0.216 270 D C 1.840 178.147 176.300 0.012 0.000 0.968 270 D CA 0.744 54.745 54.000 0.002 0.000 0.894 270 D CB -0.142 40.659 40.800 0.001 0.000 0.909 270 D HN 0.363 nan 8.370 nan 0.000 0.520 271 S N 0.667 116.382 115.700 0.024 0.000 2.374 271 S HA -0.188 4.297 4.470 0.024 0.000 0.227 271 S C 0.869 175.493 174.600 0.040 0.000 1.037 271 S CA 0.862 59.080 58.200 0.030 0.000 1.024 271 S CB -0.199 63.026 63.200 0.042 0.000 0.861 271 S HN 0.317 nan 8.310 nan 0.000 0.456 272 K N 0.534 120.967 120.400 0.056 0.000 3.096 272 K HA -0.137 4.197 4.320 0.024 0.000 0.266 272 K C -0.386 176.284 176.600 0.117 0.000 1.043 272 K CA 0.511 56.843 56.287 0.076 0.000 0.758 272 K CB -1.729 30.794 32.500 0.039 0.000 1.260 272 K HN 0.333 nan 8.250 nan 0.000 0.481 273 S N -0.521 115.269 115.700 0.150 0.000 2.550 273 S HA 0.508 4.992 4.470 0.024 0.000 0.270 273 S C 0.852 175.483 174.600 0.052 0.000 1.145 273 S CA -0.637 57.613 58.200 0.084 0.000 0.852 273 S CB 1.371 64.583 63.200 0.020 0.000 1.119 273 S HN 0.328 nan 8.310 nan 0.000 0.465 274 I N 0.134 120.571 120.570 -0.221 0.000 2.614 274 I HA 0.248 4.433 4.170 0.024 0.000 0.258 274 I C 0.864 176.908 176.117 -0.121 0.000 1.189 274 I CA 0.905 61.979 61.300 -0.376 0.000 1.462 274 I CB -0.249 37.386 38.000 -0.609 0.000 1.092 274 I HN 0.538 nan 8.210 nan 0.000 0.442 275 E N 3.212 123.367 120.200 -0.075 0.000 1.842 275 E HA 0.105 4.469 4.350 0.024 0.000 0.278 275 E C -0.746 175.847 176.600 -0.012 0.000 1.171 275 E CA -0.118 56.258 56.400 -0.039 0.000 1.127 275 E CB -0.305 29.374 29.700 -0.036 0.000 1.100 275 E HN 0.775 nan 8.360 nan 0.000 0.456 276 N N -0.520 118.181 118.700 0.002 0.000 2.525 276 N HA 0.158 4.912 4.740 0.024 0.000 0.270 276 N C 0.239 175.729 175.510 -0.034 0.000 1.321 276 N CA -0.926 52.124 53.050 0.001 0.000 0.797 276 N CB 0.847 39.370 38.487 0.061 0.000 1.529 276 N HN -0.008 nan 8.380 nan 0.000 0.491 277 K N -0.826 119.501 120.400 -0.122 0.000 2.103 277 K HA -0.186 4.149 4.320 0.024 0.000 0.207 277 K C 0.909 177.409 176.600 -0.167 0.000 1.048 277 K CA 1.332 57.509 56.287 -0.183 0.000 0.930 277 K CB -0.506 31.825 32.500 -0.280 0.000 0.716 277 K HN 0.490 nan 8.250 nan 0.000 0.444 278 H N 0.637 119.713 119.070 0.010 0.000 2.357 278 H HA -0.068 4.504 4.556 0.026 0.000 0.301 278 H C 2.249 177.587 175.328 0.016 0.000 1.082 278 H CA 1.775 57.824 56.048 0.002 0.000 1.342 278 H CB -0.182 29.577 29.762 -0.004 0.000 1.389 278 H HN 0.314 nan 8.280 nan 0.000 0.511 279 Q N 1.506 121.402 119.800 0.159 0.000 2.135 279 Q HA -0.119 4.236 4.340 0.024 0.000 0.204 279 Q C 2.335 178.369 176.000 0.057 0.000 0.981 279 Q CA 1.306 57.177 55.803 0.113 0.000 0.856 279 Q CB 0.023 28.817 28.738 0.093 0.000 0.902 279 Q HN 0.333 nan 8.270 nan 0.000 0.425 280 R N -0.754 119.764 120.500 0.031 0.000 2.080 280 R HA -0.131 4.224 4.340 0.024 0.000 0.236 280 R C 2.402 178.716 176.300 0.024 0.000 1.137 280 R CA 1.660 57.769 56.100 0.014 0.000 0.943 280 R CB -0.317 29.980 30.300 -0.004 0.000 0.846 280 R HN 0.075 nan 8.270 nan 0.000 0.431 281 R N 0.561 121.080 120.500 0.031 0.000 2.120 281 R HA -0.113 4.242 4.340 0.024 0.000 0.234 281 R C 2.041 178.368 176.300 0.045 0.000 1.123 281 R CA 0.940 57.065 56.100 0.042 0.000 0.975 281 R CB -0.379 29.953 30.300 0.053 0.000 0.866 281 R HN 0.129 nan 8.270 nan 0.000 0.446 282 L N -0.617 120.633 121.223 0.046 0.000 2.044 282 L HA -0.058 4.297 4.340 0.024 0.000 0.205 282 L C 1.885 178.779 176.870 0.041 0.000 1.075 282 L CA 1.551 56.417 54.840 0.043 0.000 0.747 282 L CB -0.500 41.595 42.059 0.061 0.000 0.903 282 L HN -0.013 nan 8.230 nan 0.000 0.435 283 V N -0.337 119.598 119.914 0.036 0.000 2.427 283 V HA -0.255 3.879 4.120 0.024 0.000 0.248 283 V C 2.493 178.594 176.094 0.012 0.000 1.051 283 V CA 1.806 64.120 62.300 0.022 0.000 1.048 283 V CB -0.586 31.245 31.823 0.014 0.000 0.666 283 V HN 0.436 nan 8.190 nan 0.000 0.456 284 K N -0.749 119.659 120.400 0.014 0.000 2.504 284 K HA -0.059 4.276 4.320 0.024 0.000 0.195 284 K C 1.716 178.319 176.600 0.006 0.000 1.036 284 K CA 0.525 56.817 56.287 0.008 0.000 0.984 284 K CB 0.119 32.625 32.500 0.010 0.000 0.788 284 K HN 0.340 nan 8.250 nan 0.000 0.488 285 L N -0.221 121.011 121.223 0.014 0.000 2.349 285 L HA 0.134 4.488 4.340 0.024 0.000 0.200 285 L C 1.386 178.237 176.870 -0.032 0.000 1.064 285 L CA 1.084 55.927 54.840 0.005 0.000 0.821 285 L CB -0.021 42.072 42.059 0.057 0.000 1.027 285 L HN 0.059 nan 8.230 nan 0.000 0.476 286 L N -1.095 120.121 121.223 -0.011 0.000 2.115 286 L HA 0.074 4.429 4.340 0.024 0.000 0.200 286 L C 1.280 178.143 176.870 -0.012 0.000 1.094 286 L CA 0.206 55.036 54.840 -0.016 0.000 0.769 286 L CB -0.235 41.844 42.059 0.033 0.000 0.931 286 L HN 0.139 nan 8.230 nan 0.000 0.455 287 L N 0.000 121.223 121.223 0.000 0.000 2.949 287 L HA 0.000 4.355 4.340 0.024 0.000 0.249 287 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 287 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 287 L HN 0.000 nan 8.230 nan 0.000 0.502