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 1g0u_1_T DATA FIRST_RESID 7 DATA SEQUENCE GYDLSNSVFS PDGRNFQVEY AVKAVENGTT SIGIKCNDGV VFAVEKLITS DATA SEQUENCE KLLVPQKNVK IQVVDRHIGC VYSGLIPDGR HLVNRGREEA ASFKKLYKTP DATA SEQUENCE IPIPAFADRL GQYVQAHTLY NSVRPFGVST IFGGVDKNGA HLYMLEPSGS DATA SEQUENCE YWGYKGAATG KGRQSAKAEL EKLGXXXLSA REAVKQAAKI IYLXAHEDNK DATA SEQUENCE DFELEISWCS LNGLHKFVKG DLLQEAIDFA QKEIN 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 7 G C 0.000 174.779 174.900 -0.202 0.000 0.946 7 G CA 0.000 44.985 45.100 -0.192 0.000 0.502 8 Y N 2.366 122.624 120.300 -0.071 0.000 2.619 8 Y HA 0.131 4.681 4.550 -0.000 0.000 0.308 8 Y C 1.627 177.499 175.900 -0.048 0.000 1.192 8 Y CA 0.960 59.044 58.100 -0.026 0.000 1.319 8 Y CB 0.318 38.804 38.460 0.045 0.000 1.030 8 Y HN 0.320 nan 8.280 nan 0.000 0.517 9 D N -1.827 118.562 120.400 -0.017 0.000 2.535 9 D HA 0.080 4.720 4.640 -0.000 0.000 0.229 9 D C 0.882 177.183 176.300 0.002 0.000 1.238 9 D CA 0.132 54.093 54.000 -0.065 0.000 0.824 9 D CB -0.659 40.004 40.800 -0.229 0.000 1.045 9 D HN 0.338 nan 8.370 nan 0.000 0.500 10 L N -0.597 120.626 121.223 -0.000 0.000 2.408 10 L HA 0.244 4.584 4.340 -0.000 0.000 0.215 10 L C 0.526 177.397 176.870 0.001 0.000 1.081 10 L CA 0.371 55.217 54.840 0.010 0.000 0.840 10 L CB 0.230 42.280 42.059 -0.014 0.000 1.002 10 L HN -0.137 nan 8.230 nan 0.000 0.468 11 S N -0.461 115.233 115.700 -0.010 0.000 2.532 11 S HA 0.233 4.703 4.470 -0.000 0.000 0.301 11 S C 0.474 175.057 174.600 -0.029 0.000 1.083 11 S CA -0.661 57.527 58.200 -0.019 0.000 1.025 11 S CB 2.193 65.378 63.200 -0.025 0.000 1.056 11 S HN 0.083 nan 8.310 nan 0.000 0.494 12 N N 2.516 121.188 118.700 -0.046 0.000 2.022 12 N HA -0.140 4.600 4.740 -0.000 0.000 0.195 12 N C 1.707 177.148 175.510 -0.116 0.000 1.063 12 N CA 2.328 55.333 53.050 -0.075 0.000 0.851 12 N CB -0.682 37.756 38.487 -0.082 0.000 1.050 12 N HN 0.643 nan 8.380 nan 0.000 0.425 13 S N -0.055 115.559 115.700 -0.144 0.000 2.571 13 S HA -0.033 4.437 4.470 -0.000 0.000 0.245 13 S C 0.783 175.220 174.600 -0.272 0.000 0.976 13 S CA 0.067 58.126 58.200 -0.234 0.000 0.954 13 S CB -0.944 62.119 63.200 -0.229 0.000 0.756 13 S HN 0.144 nan 8.310 nan 0.000 0.535 14 V N 2.796 122.629 119.914 -0.135 0.000 2.479 14 V HA 0.246 4.366 4.120 -0.000 0.000 0.281 14 V C 0.116 176.227 176.094 0.028 0.000 1.031 14 V CA -0.528 61.750 62.300 -0.036 0.000 1.038 14 V CB -0.812 31.064 31.823 0.088 0.000 0.981 14 V HN 0.253 nan 8.190 nan 0.000 0.478 15 F N 3.773 123.771 119.950 0.080 0.000 2.427 15 F HA 0.379 4.906 4.527 -0.000 0.000 0.352 15 F C 1.128 176.962 175.800 0.057 0.000 1.100 15 F CA -0.272 57.753 58.000 0.042 0.000 1.191 15 F CB 1.283 40.289 39.000 0.009 0.000 1.128 15 F HN 0.673 nan 8.300 nan 0.000 0.533 16 S N 3.763 119.582 115.700 0.199 0.000 2.661 16 S HA 0.382 4.852 4.470 -0.000 0.000 0.265 16 S C -1.972 172.456 174.600 -0.286 0.000 1.225 16 S CA -1.125 56.974 58.200 -0.170 0.000 0.986 16 S CB 1.084 64.366 63.200 0.136 0.000 1.008 16 S HN 0.375 nan 8.310 nan 0.000 0.565 17 P HA -0.002 nan 4.420 nan 0.000 0.228 17 P C 0.103 177.315 177.300 -0.147 0.000 1.151 17 P CA 0.950 63.890 63.100 -0.266 0.000 0.770 17 P CB -0.138 31.409 31.700 -0.256 0.000 0.786 18 D N -2.674 117.656 120.400 -0.117 0.000 2.395 18 D HA 0.178 4.818 4.640 -0.000 0.000 0.213 18 D C 1.100 177.330 176.300 -0.117 0.000 1.110 18 D CA 0.016 53.961 54.000 -0.092 0.000 0.835 18 D CB -0.656 40.112 40.800 -0.054 0.000 0.965 18 D HN 0.071 nan 8.370 nan 0.000 0.505 19 G N 1.221 109.941 108.800 -0.133 0.000 2.272 19 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.280 19 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.280 19 G C -0.112 174.760 174.900 -0.047 0.000 1.067 19 G CA -0.222 44.765 45.100 -0.189 0.000 0.902 19 G HN 0.394 nan 8.290 nan 0.000 0.500 20 R N -0.556 119.935 120.500 -0.015 0.000 2.803 20 R HA 0.522 4.862 4.340 -0.000 0.000 0.276 20 R C -0.472 175.801 176.300 -0.045 0.000 0.978 20 R CA -1.045 54.989 56.100 -0.110 0.000 0.939 20 R CB 1.023 31.085 30.300 -0.395 0.000 1.179 20 R HN 0.122 nan 8.270 nan 0.000 0.472 21 N N 2.535 121.186 118.700 -0.081 0.000 2.546 21 N HA 0.087 4.827 4.740 -0.000 0.000 0.238 21 N C 0.032 175.448 175.510 -0.157 0.000 0.984 21 N CA -0.204 52.807 53.050 -0.065 0.000 0.935 21 N CB 0.432 38.868 38.487 -0.086 0.000 1.122 21 N HN 0.484 nan 8.380 nan 0.000 0.510 22 F N 1.445 121.295 119.950 -0.166 0.000 2.161 22 F HA -0.129 4.398 4.527 -0.000 0.000 0.300 22 F C 2.335 177.753 175.800 -0.637 0.000 1.089 22 F CA 1.135 58.901 58.000 -0.390 0.000 1.282 22 F CB 0.183 38.924 39.000 -0.432 0.000 1.010 22 F HN 0.491 nan 8.300 nan 0.000 0.485 23 Q N -0.032 119.622 119.800 -0.243 0.000 2.170 23 Q HA -0.138 4.202 4.340 -0.000 0.000 0.203 23 Q C 2.577 178.532 176.000 -0.076 0.000 0.976 23 Q CA 1.148 56.836 55.803 -0.192 0.000 0.858 23 Q CB -0.734 27.958 28.738 -0.077 0.000 0.907 23 Q HN 0.314 nan 8.270 nan 0.000 0.433 24 V N 1.179 121.046 119.914 -0.078 0.000 2.261 24 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 24 V C 2.124 178.234 176.094 0.027 0.000 1.047 24 V CA 1.854 64.141 62.300 -0.022 0.000 1.015 24 V CB -0.476 31.325 31.823 -0.036 0.000 0.642 24 V HN 0.387 nan 8.190 nan 0.000 0.446 25 E N -0.794 119.400 120.200 -0.010 0.000 2.160 25 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 25 E C 2.215 178.979 176.600 0.272 0.000 0.991 25 E CA 1.534 57.981 56.400 0.078 0.000 0.810 25 E CB -0.190 29.509 29.700 -0.002 0.000 0.742 25 E HN 0.635 nan 8.360 nan 0.000 0.466 26 Y N 0.280 120.636 120.300 0.093 0.000 2.242 26 Y HA -0.082 4.468 4.550 -0.000 0.000 0.291 26 Y C 2.411 178.348 175.900 0.062 0.000 1.137 26 Y CA 0.538 58.690 58.100 0.088 0.000 1.181 26 Y CB -1.102 37.413 38.460 0.092 0.000 0.989 26 Y HN 0.023 nan 8.280 nan 0.000 0.527 27 A N -0.107 122.844 122.820 0.218 0.000 1.908 27 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 27 A C 2.531 180.191 177.584 0.127 0.000 1.181 27 A CA 1.961 54.079 52.037 0.136 0.000 0.627 27 A CB -1.169 17.887 19.000 0.092 0.000 0.818 27 A HN 0.222 nan 8.150 nan 0.000 0.445 28 V N 0.569 120.561 119.914 0.130 0.000 2.324 28 V HA -0.292 3.828 4.120 -0.000 0.000 0.250 28 V C 2.530 178.688 176.094 0.107 0.000 1.060 28 V CA 2.236 64.604 62.300 0.114 0.000 1.042 28 V CB -0.651 31.237 31.823 0.108 0.000 0.650 28 V HN 0.454 nan 8.190 nan 0.000 0.450 29 K N 0.382 120.854 120.400 0.119 0.000 2.063 29 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 29 K C 2.322 178.964 176.600 0.070 0.000 1.048 29 K CA 1.626 57.964 56.287 0.085 0.000 0.928 29 K CB -0.797 31.741 32.500 0.065 0.000 0.713 29 K HN 0.503 nan 8.250 nan 0.000 0.442 30 A N 1.164 124.031 122.820 0.078 0.000 1.940 30 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 30 A C 2.505 180.135 177.584 0.075 0.000 1.176 30 A CA 1.633 53.712 52.037 0.069 0.000 0.631 30 A CB -0.603 18.441 19.000 0.074 0.000 0.814 30 A HN 0.069 nan 8.150 nan 0.000 0.446 31 V N 0.026 119.992 119.914 0.086 0.000 2.237 31 V HA -0.284 3.836 4.120 -0.000 0.000 0.245 31 V C 2.368 178.509 176.094 0.079 0.000 1.046 31 V CA 2.263 64.618 62.300 0.092 0.000 1.007 31 V CB -1.059 30.823 31.823 0.099 0.000 0.638 31 V HN 0.642 nan 8.190 nan 0.000 0.445 32 E N 0.456 120.699 120.200 0.071 0.000 2.097 32 E HA -0.275 4.075 4.350 -0.000 0.000 0.196 32 E C 1.981 178.611 176.600 0.051 0.000 1.000 32 E CA 1.379 57.815 56.400 0.059 0.000 0.804 32 E CB -0.406 29.328 29.700 0.056 0.000 0.740 32 E HN 0.606 nan 8.360 nan 0.000 0.454 33 N N 0.809 119.538 118.700 0.049 0.000 2.666 33 N HA -0.065 4.675 4.740 -0.000 0.000 0.194 33 N C 0.169 175.707 175.510 0.047 0.000 1.220 33 N CA 0.213 53.288 53.050 0.041 0.000 0.928 33 N CB 0.130 38.639 38.487 0.036 0.000 0.997 33 N HN 0.044 nan 8.380 nan 0.000 0.447 34 G N -1.049 107.785 108.800 0.056 0.000 2.667 34 G HA2 0.277 4.237 3.960 -0.000 0.000 0.310 34 G HA3 0.277 4.237 3.960 -0.000 0.000 0.310 34 G C -0.508 174.423 174.900 0.053 0.000 1.259 34 G CA -0.338 44.797 45.100 0.060 0.000 1.019 34 G HN 0.051 nan 8.290 nan 0.000 0.496 35 T N -0.167 114.418 114.554 0.051 0.000 2.856 35 T HA 0.294 4.644 4.350 -0.000 0.000 0.329 35 T C 0.697 175.419 174.700 0.037 0.000 1.094 35 T CA 0.662 62.785 62.100 0.039 0.000 1.112 35 T CB 0.633 69.520 68.868 0.032 0.000 1.009 35 T HN 0.561 nan 8.240 nan 0.000 0.550 36 T N 1.301 115.872 114.554 0.029 0.000 2.907 36 T HA 0.611 4.961 4.350 -0.000 0.000 0.284 36 T C -0.555 174.159 174.700 0.024 0.000 1.004 36 T CA -0.625 61.493 62.100 0.030 0.000 1.063 36 T CB 0.395 69.281 68.868 0.030 0.000 0.992 36 T HN 0.740 nan 8.240 nan 0.000 0.483 37 S N 3.271 118.987 115.700 0.026 0.000 2.579 37 S HA 0.830 5.300 4.470 -0.000 0.000 0.272 37 S C -0.886 173.732 174.600 0.030 0.000 1.141 37 S CA -0.897 57.316 58.200 0.023 0.000 0.843 37 S CB 1.169 64.373 63.200 0.006 0.000 1.122 37 S HN 1.083 nan 8.310 nan 0.000 0.468 38 I N -2.643 117.951 120.570 0.041 0.000 3.334 38 I HA 1.001 5.171 4.170 -0.000 0.000 0.316 38 I C -0.470 175.672 176.117 0.042 0.000 1.251 38 I CA -0.980 60.336 61.300 0.027 0.000 0.929 38 I CB 1.599 39.606 38.000 0.012 0.000 1.317 38 I HN 1.048 nan 8.210 nan 0.000 0.479 39 G N 1.673 110.461 108.800 -0.020 0.000 2.733 39 G HA2 0.730 4.690 3.960 -0.000 0.000 0.297 39 G HA3 0.730 4.690 3.960 -0.000 0.000 0.297 39 G C -1.717 173.099 174.900 -0.139 0.000 1.422 39 G CA -0.670 44.356 45.100 -0.123 0.000 0.942 39 G HN 0.663 nan 8.290 nan 0.000 0.510 40 I N 1.358 121.802 120.570 -0.211 0.000 2.468 40 I HA 0.306 4.476 4.170 -0.000 0.000 0.284 40 I C 0.105 176.130 176.117 -0.152 0.000 1.038 40 I CA -0.765 60.455 61.300 -0.133 0.000 1.083 40 I CB 2.175 40.111 38.000 -0.107 0.000 1.223 40 I HN 0.406 nan 8.210 nan 0.000 0.443 41 K N 6.425 126.762 120.400 -0.105 0.000 2.383 41 K HA 0.296 4.616 4.320 -0.000 0.000 0.286 41 K C 0.098 176.650 176.600 -0.080 0.000 1.051 41 K CA -0.352 55.876 56.287 -0.098 0.000 0.974 41 K CB 0.663 33.119 32.500 -0.074 0.000 0.968 41 K HN 0.870 nan 8.250 nan 0.000 0.475 42 C N 2.285 121.540 119.300 -0.075 0.000 2.566 42 C HA 0.323 4.783 4.460 -0.000 0.000 0.401 42 C C 1.793 176.755 174.990 -0.046 0.000 2.232 42 C CA -0.063 58.924 59.018 -0.052 0.000 1.808 42 C CB -0.120 27.599 27.740 -0.036 0.000 2.068 42 C HN 1.037 nan 8.230 nan 0.000 0.441 43 N N 0.838 119.519 118.700 -0.032 0.000 2.289 43 N HA -0.123 4.617 4.740 -0.000 0.000 0.184 43 N C 0.079 175.570 175.510 -0.033 0.000 1.016 43 N CA 1.613 54.645 53.050 -0.031 0.000 0.872 43 N CB -0.316 38.159 38.487 -0.021 0.000 0.973 43 N HN 0.908 nan 8.380 nan 0.000 0.433 44 D N -1.266 119.116 120.400 -0.031 0.000 3.279 44 D HA 0.289 4.929 4.640 -0.000 0.000 0.336 44 D C 0.058 176.339 176.300 -0.031 0.000 1.512 44 D CA -0.421 53.561 54.000 -0.031 0.000 0.754 44 D CB 0.363 41.146 40.800 -0.028 0.000 1.278 44 D HN 0.333 nan 8.370 nan 0.000 0.553 45 G N -0.748 108.034 108.800 -0.031 0.000 2.335 45 G HA2 0.591 4.551 3.960 -0.000 0.000 0.291 45 G HA3 0.591 4.551 3.960 -0.000 0.000 0.291 45 G C -1.621 173.254 174.900 -0.042 0.000 1.261 45 G CA -0.024 45.063 45.100 -0.022 0.000 0.871 45 G HN 0.905 nan 8.290 nan 0.000 0.491 46 V N -3.321 116.555 119.914 -0.063 0.000 3.147 46 V HA 0.887 5.007 4.120 -0.000 0.000 0.299 46 V C -1.069 174.818 176.094 -0.345 0.000 1.302 46 V CA -0.929 61.233 62.300 -0.229 0.000 1.015 46 V CB 1.300 32.937 31.823 -0.311 0.000 1.086 46 V HN 1.192 nan 8.190 nan 0.000 0.437 47 V N 2.770 122.385 119.914 -0.498 0.000 2.769 47 V HA 0.746 4.866 4.120 -0.000 0.000 0.312 47 V C -0.923 174.757 176.094 -0.690 0.000 1.061 47 V CA -0.354 61.695 62.300 -0.417 0.000 0.931 47 V CB 1.953 33.657 31.823 -0.198 0.000 1.010 47 V HN 0.837 nan 8.190 nan 0.000 0.433 48 F N 1.812 121.753 119.950 -0.015 0.000 2.563 48 F HA 0.903 5.430 4.527 -0.000 0.000 0.316 48 F C 0.269 176.014 175.800 -0.091 0.000 1.076 48 F CA -0.568 57.410 58.000 -0.037 0.000 0.921 48 F CB 2.286 41.280 39.000 -0.009 0.000 1.209 48 F HN 0.639 nan 8.300 nan 0.000 0.462 49 A N 1.485 124.356 122.820 0.086 0.000 2.604 49 A HA 0.834 5.154 4.320 -0.000 0.000 0.295 49 A C -2.040 175.550 177.584 0.010 0.000 1.067 49 A CA -0.777 51.263 52.037 0.004 0.000 0.683 49 A CB 1.905 20.895 19.000 -0.018 0.000 1.281 49 A HN 0.797 nan 8.150 nan 0.000 0.407 50 V N 0.518 120.421 119.914 -0.018 0.000 3.178 50 V HA 0.588 4.708 4.120 -0.000 0.000 0.302 50 V C -0.966 175.123 176.094 -0.008 0.000 1.262 50 V CA -0.448 61.843 62.300 -0.016 0.000 1.030 50 V CB 2.016 33.807 31.823 -0.054 0.000 1.074 50 V HN 1.089 nan 8.190 nan 0.000 0.438 51 E N 4.146 124.356 120.200 0.017 0.000 2.044 51 E HA 0.343 4.693 4.350 -0.000 0.000 0.282 51 E C -0.821 175.792 176.600 0.022 0.000 1.031 51 E CA -0.514 55.918 56.400 0.053 0.000 0.824 51 E CB 0.727 30.444 29.700 0.029 0.000 1.076 51 E HN 0.550 nan 8.360 nan 0.000 0.395 52 K N 5.513 125.919 120.400 0.009 0.000 2.266 52 K HA 0.259 4.579 4.320 -0.000 0.000 0.274 52 K C -0.299 176.313 176.600 0.021 0.000 1.090 52 K CA -0.390 55.899 56.287 0.003 0.000 0.925 52 K CB 0.803 33.293 32.500 -0.016 0.000 1.225 52 K HN 0.510 nan 8.250 nan 0.000 0.458 53 L N 4.969 126.207 121.223 0.025 0.000 2.433 53 L HA 0.142 4.482 4.340 -0.000 0.000 0.275 53 L C 0.410 177.303 176.870 0.039 0.000 1.128 53 L CA -0.173 54.687 54.840 0.034 0.000 0.875 53 L CB 0.031 42.111 42.059 0.035 0.000 1.171 53 L HN 0.507 nan 8.230 nan 0.000 0.463 54 I N 3.509 124.108 120.570 0.049 0.000 2.268 54 I HA -0.012 4.158 4.170 -0.000 0.000 0.298 54 I C 1.355 177.498 176.117 0.043 0.000 1.185 54 I CA -0.069 61.257 61.300 0.042 0.000 1.548 54 I CB 0.051 38.077 38.000 0.044 0.000 1.492 54 I HN 0.684 nan 8.210 nan 0.000 0.711 55 T N 1.372 115.949 114.554 0.038 0.000 2.869 55 T HA -0.143 4.207 4.350 -0.000 0.000 0.270 55 T C 0.818 175.537 174.700 0.032 0.000 1.082 55 T CA 1.260 63.381 62.100 0.035 0.000 1.123 55 T CB -0.132 68.755 68.868 0.031 0.000 0.856 55 T HN 0.633 nan 8.240 nan 0.000 0.499 56 S N -1.241 114.477 115.700 0.030 0.000 2.565 56 S HA 0.299 4.769 4.470 -0.000 0.000 0.274 56 S C 0.124 174.739 174.600 0.025 0.000 1.144 56 S CA -0.889 57.327 58.200 0.027 0.000 0.849 56 S CB 1.173 64.387 63.200 0.023 0.000 1.103 56 S HN -0.160 nan 8.310 nan 0.000 0.455 57 K N 1.888 122.302 120.400 0.024 0.000 2.211 57 K HA 0.011 4.331 4.320 -0.000 0.000 0.204 57 K C 1.621 178.232 176.600 0.018 0.000 1.047 57 K CA 1.174 57.474 56.287 0.021 0.000 0.935 57 K CB -0.579 31.933 32.500 0.020 0.000 0.728 57 K HN 0.686 nan 8.250 nan 0.000 0.452 58 L N 0.843 122.077 121.223 0.018 0.000 2.549 58 L HA -0.120 4.220 4.340 -0.000 0.000 0.230 58 L C 0.538 177.418 176.870 0.017 0.000 1.162 58 L CA -0.065 54.785 54.840 0.017 0.000 0.834 58 L CB -0.267 41.802 42.059 0.017 0.000 0.947 58 L HN 0.004 nan 8.230 nan 0.000 0.452 59 L N -0.137 121.097 121.223 0.018 0.000 2.380 59 L HA 0.110 4.450 4.340 -0.000 0.000 0.273 59 L C 0.055 176.934 176.870 0.015 0.000 1.138 59 L CA 0.338 55.189 54.840 0.018 0.000 0.832 59 L CB 1.244 43.315 42.059 0.019 0.000 1.124 59 L HN -0.270 nan 8.230 nan 0.000 0.454 60 V N 6.003 125.926 119.914 0.014 0.000 2.470 60 V HA 0.198 4.318 4.120 -0.000 0.000 0.276 60 V C -1.908 174.192 176.094 0.011 0.000 1.040 60 V CA -1.500 60.808 62.300 0.012 0.000 1.008 60 V CB 0.493 32.324 31.823 0.012 0.000 0.990 60 V HN 0.694 nan 8.190 nan 0.000 0.477 61 P HA 0.075 nan 4.420 nan 0.000 0.266 61 P C 0.105 177.408 177.300 0.006 0.000 1.195 61 P CA 0.077 63.180 63.100 0.004 0.000 0.768 61 P CB 0.215 31.916 31.700 0.002 0.000 0.838 62 Q N 0.658 120.460 119.800 0.003 0.000 2.457 62 Q HA -0.245 4.095 4.340 -0.000 0.000 0.283 62 Q C 0.507 176.522 176.000 0.025 0.000 1.234 62 Q CA 1.126 56.937 55.803 0.013 0.000 0.877 62 Q CB -1.320 27.425 28.738 0.012 0.000 1.250 62 Q HN 0.588 nan 8.270 nan 0.000 0.481 63 K N -0.116 120.298 120.400 0.024 0.000 2.362 63 K HA 0.145 4.465 4.320 -0.000 0.000 0.203 63 K C 0.732 177.352 176.600 0.034 0.000 1.198 63 K CA 0.057 56.359 56.287 0.025 0.000 0.908 63 K CB 0.233 32.744 32.500 0.017 0.000 1.236 63 K HN 0.224 nan 8.250 nan 0.000 0.487 64 N N 3.162 121.882 118.700 0.034 0.000 3.167 64 N HA 0.015 4.755 4.740 -0.000 0.000 0.318 64 N C -0.271 175.273 175.510 0.056 0.000 1.268 64 N CA 0.132 53.207 53.050 0.042 0.000 1.197 64 N CB 0.083 38.593 38.487 0.038 0.000 1.464 64 N HN -0.118 nan 8.380 nan 0.000 0.555 65 V N 1.321 121.280 119.914 0.076 0.000 2.843 65 V HA -0.150 3.970 4.120 -0.000 0.000 0.305 65 V C 1.417 177.573 176.094 0.102 0.000 1.120 65 V CA 0.918 63.293 62.300 0.125 0.000 1.254 65 V CB 0.646 32.579 31.823 0.183 0.000 0.901 65 V HN 0.432 nan 8.190 nan 0.000 0.503 66 K N 3.091 123.536 120.400 0.074 0.000 2.435 66 K HA 0.383 4.703 4.320 -0.000 0.000 0.199 66 K C 0.386 176.938 176.600 -0.081 0.000 1.153 66 K CA -0.092 56.191 56.287 -0.006 0.000 0.974 66 K CB 0.514 32.977 32.500 -0.063 0.000 0.997 66 K HN 0.516 nan 8.250 nan 0.000 0.547 67 I N 1.916 122.472 120.570 -0.024 0.000 2.882 67 I HA 0.012 4.182 4.170 -0.000 0.000 0.286 67 I C 0.050 176.231 176.117 0.107 0.000 1.139 67 I CA 0.225 61.478 61.300 -0.078 0.000 1.379 67 I CB 0.758 38.639 38.000 -0.197 0.000 1.410 67 I HN 0.112 nan 8.210 nan 0.000 0.594 68 Q N 2.652 122.457 119.800 0.008 0.000 2.416 68 Q HA 0.543 4.883 4.340 -0.000 0.000 0.281 68 Q C -1.453 174.459 176.000 -0.147 0.000 1.067 68 Q CA -0.686 55.143 55.803 0.043 0.000 0.809 68 Q CB 3.401 32.178 28.738 0.066 0.000 1.418 68 Q HN 0.471 nan 8.270 nan 0.000 0.411 69 V N 1.467 121.300 119.914 -0.135 0.000 2.630 69 V HA 0.635 4.755 4.120 -0.000 0.000 0.305 69 V C -1.231 174.750 176.094 -0.190 0.000 1.046 69 V CA -0.447 61.679 62.300 -0.290 0.000 0.934 69 V CB 1.883 33.607 31.823 -0.165 0.000 1.003 69 V HN 0.553 nan 8.190 nan 0.000 0.451 70 V N 6.407 126.172 119.914 -0.249 0.000 2.407 70 V HA 0.473 4.593 4.120 -0.000 0.000 0.291 70 V C 0.206 176.209 176.094 -0.152 0.000 1.018 70 V CA 0.672 62.837 62.300 -0.225 0.000 0.842 70 V CB 0.682 32.255 31.823 -0.417 0.000 0.996 70 V HN 1.259 nan 8.190 nan 0.000 0.426 71 D N 3.948 124.309 120.400 -0.065 0.000 4.370 71 D HA -0.253 4.387 4.640 -0.000 0.000 0.135 71 D C 1.203 177.517 176.300 0.023 0.000 0.780 71 D CA 2.152 56.151 54.000 -0.002 0.000 1.097 71 D CB -0.326 40.508 40.800 0.056 0.000 0.577 71 D HN 0.581 nan 8.370 nan 0.000 0.570 72 R N -1.896 118.659 120.500 0.090 0.000 2.568 72 R HA 0.186 4.526 4.340 -0.000 0.000 0.254 72 R C 0.721 177.141 176.300 0.200 0.000 0.925 72 R CA 0.627 56.784 56.100 0.095 0.000 1.025 72 R CB 0.459 30.776 30.300 0.029 0.000 1.428 72 R HN 0.555 nan 8.270 nan 0.000 0.573 73 H N -0.905 118.157 119.070 -0.014 0.000 2.893 73 H HA 0.376 4.932 4.556 -0.000 0.000 0.270 73 H C 0.145 175.482 175.328 0.015 0.000 1.095 73 H CA -0.425 55.639 56.048 0.026 0.000 1.186 73 H CB 0.212 29.980 29.762 0.011 0.000 1.562 73 H HN -0.017 nan 8.280 nan 0.000 0.536 74 I N 1.220 121.654 120.570 -0.226 0.000 2.474 74 I HA 0.530 4.700 4.170 -0.000 0.000 0.294 74 I C 0.303 176.206 176.117 -0.357 0.000 1.005 74 I CA -1.045 60.023 61.300 -0.385 0.000 1.113 74 I CB 2.315 39.858 38.000 -0.763 0.000 1.289 74 I HN 0.260 nan 8.210 nan 0.000 0.436 75 G N 4.311 112.924 108.800 -0.312 0.000 2.416 75 G HA2 0.607 4.567 3.960 -0.000 0.000 0.329 75 G HA3 0.607 4.567 3.960 -0.000 0.000 0.329 75 G C -1.441 172.994 174.900 -0.775 0.000 1.173 75 G CA -0.243 44.439 45.100 -0.696 0.000 0.929 75 G HN 0.637 nan 8.290 nan 0.000 0.475 76 C N 0.912 119.863 119.300 -0.582 0.000 2.535 76 C HA 0.771 5.231 4.460 -0.000 0.000 0.319 76 C C -0.321 174.512 174.990 -0.262 0.000 1.171 76 C CA -0.602 58.243 59.018 -0.288 0.000 1.394 76 C CB 0.915 28.627 27.740 -0.048 0.000 1.990 76 C HN 0.641 nan 8.230 nan 0.000 0.466 77 V N 4.923 124.722 119.914 -0.192 0.000 2.888 77 V HA 0.866 4.986 4.120 -0.000 0.000 0.309 77 V C -1.749 174.260 176.094 -0.142 0.000 1.114 77 V CA -0.317 61.798 62.300 -0.309 0.000 0.940 77 V CB 2.163 33.875 31.823 -0.184 0.000 1.021 77 V HN 0.913 nan 8.190 nan 0.000 0.426 78 Y N 1.892 122.216 120.300 0.040 0.000 2.625 78 Y HA 0.877 5.427 4.550 -0.000 0.000 0.338 78 Y C -0.573 175.356 175.900 0.049 0.000 1.123 78 Y CA -1.315 56.817 58.100 0.052 0.000 1.046 78 Y CB 1.572 40.060 38.460 0.047 0.000 1.299 78 Y HN 0.393 nan 8.280 nan 0.000 0.464 79 S N 0.251 116.111 115.700 0.267 0.000 2.521 79 S HA 0.884 5.354 4.470 -0.000 0.000 0.295 79 S C 0.068 174.783 174.600 0.192 0.000 1.098 79 S CA -0.071 58.240 58.200 0.185 0.000 0.999 79 S CB 1.393 64.657 63.200 0.107 0.000 1.034 79 S HN 1.570 nan 8.310 nan 0.000 0.483 80 G N 1.518 110.419 108.800 0.167 0.000 2.217 80 G HA2 0.009 3.969 3.960 -0.000 0.000 0.126 80 G HA3 0.009 3.969 3.960 -0.000 0.000 0.126 80 G C -1.631 173.343 174.900 0.124 0.000 1.293 80 G CA -1.071 44.108 45.100 0.132 0.000 1.219 80 G HN 0.627 nan 8.290 nan 0.000 0.477 81 L N 2.636 123.922 121.223 0.104 0.000 2.433 81 L HA 0.209 4.549 4.340 -0.000 0.000 0.284 81 L C 1.957 178.883 176.870 0.093 0.000 1.120 81 L CA -0.888 54.004 54.840 0.086 0.000 0.879 81 L CB 0.498 42.599 42.059 0.069 0.000 1.232 81 L HN 0.418 nan 8.230 nan 0.000 0.454 82 I N 4.573 125.220 120.570 0.128 0.000 2.113 82 I HA -0.212 3.958 4.170 -0.000 0.000 0.242 82 I C -0.033 176.133 176.117 0.082 0.000 1.064 82 I CA 1.695 63.104 61.300 0.182 0.000 1.320 82 I CB -2.057 36.056 38.000 0.188 0.000 1.028 82 I HN 0.460 nan 8.210 nan 0.000 0.406 83 P HA -0.164 nan 4.420 nan 0.000 0.216 83 P C 1.151 178.464 177.300 0.023 0.000 1.154 83 P CA 1.684 64.816 63.100 0.053 0.000 0.865 83 P CB -0.039 31.698 31.700 0.062 0.000 0.789 84 D N -1.359 119.054 120.400 0.020 0.000 2.221 84 D HA -0.107 4.533 4.640 -0.000 0.000 0.204 84 D C 2.141 178.349 176.300 -0.154 0.000 0.982 84 D CA 1.539 55.567 54.000 0.047 0.000 0.857 84 D CB -0.995 39.885 40.800 0.134 0.000 0.934 84 D HN 0.154 nan 8.370 nan 0.000 0.475 85 G N 0.350 108.906 108.800 -0.407 0.000 2.414 85 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.215 85 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.215 85 G C 1.628 176.114 174.900 -0.691 0.000 1.188 85 G CA 0.343 44.786 45.100 -1.094 0.000 0.783 85 G HN 0.175 nan 8.290 nan 0.000 0.537 86 R N -0.493 119.804 120.500 -0.337 0.000 2.113 86 R HA -0.207 4.133 4.340 -0.000 0.000 0.244 86 R C 2.285 178.546 176.300 -0.066 0.000 1.142 86 R CA 1.905 57.955 56.100 -0.083 0.000 0.953 86 R CB -0.761 29.553 30.300 0.025 0.000 0.860 86 R HN 0.629 nan 8.270 nan 0.000 0.438 87 H N 0.337 119.338 119.070 -0.113 0.000 2.265 87 H HA -0.176 4.380 4.556 -0.000 0.000 0.295 87 H C 2.007 177.240 175.328 -0.158 0.000 1.084 87 H CA 2.007 58.022 56.048 -0.055 0.000 1.261 87 H CB -0.177 29.629 29.762 0.073 0.000 1.360 87 H HN 0.056 nan 8.280 nan 0.000 0.487 88 L N -0.116 121.033 121.223 -0.124 0.000 2.081 88 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 88 L C 2.403 179.108 176.870 -0.276 0.000 1.080 88 L CA 1.204 55.856 54.840 -0.314 0.000 0.754 88 L CB -0.499 41.257 42.059 -0.505 0.000 0.893 88 L HN 0.286 nan 8.230 nan 0.000 0.433 89 V N -0.709 119.083 119.914 -0.203 0.000 2.323 89 V HA -0.253 3.867 4.120 -0.000 0.000 0.244 89 V C 2.138 178.153 176.094 -0.132 0.000 1.041 89 V CA 1.917 64.144 62.300 -0.121 0.000 1.025 89 V CB -0.642 31.163 31.823 -0.029 0.000 0.656 89 V HN 0.541 nan 8.190 nan 0.000 0.451 90 N N 0.214 118.821 118.700 -0.154 0.000 2.036 90 N HA -0.285 4.455 4.740 -0.000 0.000 0.195 90 N C 2.021 177.400 175.510 -0.217 0.000 1.037 90 N CA 1.589 54.541 53.050 -0.164 0.000 0.855 90 N CB -0.210 38.166 38.487 -0.184 0.000 1.033 90 N HN 0.254 nan 8.380 nan 0.000 0.423 91 R N 1.146 121.445 120.500 -0.335 0.000 2.120 91 R HA -0.058 4.282 4.340 -0.000 0.000 0.234 91 R C 2.091 178.196 176.300 -0.326 0.000 1.123 91 R CA 1.567 57.408 56.100 -0.431 0.000 0.975 91 R CB -0.870 28.954 30.300 -0.793 0.000 0.866 91 R HN 0.238 nan 8.270 nan 0.000 0.446 92 G N 0.092 108.743 108.800 -0.249 0.000 2.421 92 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.216 92 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.216 92 G C 1.403 176.327 174.900 0.041 0.000 1.171 92 G CA 0.831 45.884 45.100 -0.078 0.000 0.775 92 G HN 0.351 nan 8.290 nan 0.000 0.543 93 R N 0.467 120.949 120.500 -0.030 0.000 2.080 93 R HA -0.061 4.279 4.340 -0.000 0.000 0.236 93 R C 2.617 178.897 176.300 -0.033 0.000 1.137 93 R CA 1.672 57.753 56.100 -0.032 0.000 0.943 93 R CB -0.356 29.912 30.300 -0.054 0.000 0.846 93 R HN 0.475 nan 8.270 nan 0.000 0.431 94 E N 0.146 120.302 120.200 -0.075 0.000 2.118 94 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 94 E C 1.903 178.478 176.600 -0.042 0.000 0.992 94 E CA 1.155 57.514 56.400 -0.069 0.000 0.804 94 E CB -0.008 29.627 29.700 -0.109 0.000 0.741 94 E HN 0.252 nan 8.360 nan 0.000 0.458 95 E N 0.427 120.591 120.200 -0.059 0.000 2.150 95 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 95 E C 1.737 178.386 176.600 0.082 0.000 0.985 95 E CA 1.046 57.432 56.400 -0.022 0.000 0.814 95 E CB -0.012 29.619 29.700 -0.115 0.000 0.752 95 E HN 0.270 nan 8.360 nan 0.000 0.466 96 A N 0.454 123.333 122.820 0.098 0.000 1.874 96 A HA 0.122 4.442 4.320 -0.000 0.000 0.214 96 A C 2.360 180.031 177.584 0.144 0.000 1.189 96 A CA 1.372 53.492 52.037 0.139 0.000 0.615 96 A CB -0.870 18.179 19.000 0.082 0.000 0.830 96 A HN 0.327 nan 8.150 nan 0.000 0.443 97 A N 0.108 122.971 122.820 0.072 0.000 1.859 97 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 97 A C 2.540 180.158 177.584 0.056 0.000 1.198 97 A CA 2.751 54.816 52.037 0.046 0.000 0.629 97 A CB -1.343 17.661 19.000 0.007 0.000 0.830 97 A HN 0.973 nan 8.150 nan 0.000 0.446 98 S N -1.578 114.149 115.700 0.045 0.000 2.407 98 S HA -0.252 4.218 4.470 -0.000 0.000 0.235 98 S C 1.787 176.408 174.600 0.035 0.000 1.036 98 S CA 2.012 60.224 58.200 0.019 0.000 1.013 98 S CB -0.623 62.589 63.200 0.019 0.000 0.820 98 S HN 0.567 nan 8.310 nan 0.000 0.476 99 F N 1.376 121.335 119.950 0.014 0.000 2.128 99 F HA 0.171 4.698 4.527 -0.000 0.000 0.295 99 F C 2.376 178.228 175.800 0.085 0.000 1.100 99 F CA 1.639 59.700 58.000 0.101 0.000 1.260 99 F CB -0.331 38.769 39.000 0.167 0.000 1.009 99 F HN 0.149 nan 8.300 nan 0.000 0.476 100 K N 0.621 121.149 120.400 0.214 0.000 1.985 100 K HA -0.261 4.059 4.320 -0.000 0.000 0.210 100 K C 2.284 178.861 176.600 -0.038 0.000 1.047 100 K CA 1.804 58.154 56.287 0.105 0.000 0.932 100 K CB -0.310 32.247 32.500 0.096 0.000 0.716 100 K HN 0.119 nan 8.250 nan 0.000 0.439 101 K N 0.496 120.861 120.400 -0.057 0.000 2.107 101 K HA -0.225 4.095 4.320 -0.000 0.000 0.211 101 K C 1.991 178.484 176.600 -0.179 0.000 1.049 101 K CA 1.842 58.070 56.287 -0.098 0.000 0.927 101 K CB -0.144 32.302 32.500 -0.089 0.000 0.714 101 K HN 0.141 nan 8.250 nan 0.000 0.452 102 L N -0.558 120.469 121.223 -0.327 0.000 2.354 102 L HA 0.051 4.391 4.340 -0.000 0.000 0.212 102 L C 0.918 177.436 176.870 -0.587 0.000 1.091 102 L CA 1.195 55.717 54.840 -0.530 0.000 0.828 102 L CB 0.150 41.738 42.059 -0.785 0.000 0.973 102 L HN 0.175 nan 8.230 nan 0.000 0.461 103 Y N -1.512 118.608 120.300 -0.300 0.000 2.453 103 Y HA 0.255 4.805 4.550 -0.000 0.000 0.247 103 Y C 1.728 177.535 175.900 -0.155 0.000 1.124 103 Y CA -0.157 57.761 58.100 -0.302 0.000 1.243 103 Y CB 0.243 38.331 38.460 -0.621 0.000 1.213 103 Y HN 0.084 nan 8.280 nan 0.000 0.523 104 K N -0.098 120.313 120.400 0.018 0.000 5.503 104 K HA -0.252 4.068 4.320 -0.000 0.000 0.447 104 K C 0.539 177.176 176.600 0.062 0.000 0.396 104 K CA 1.958 58.262 56.287 0.027 0.000 1.904 104 K CB -1.716 30.796 32.500 0.020 0.000 0.786 104 K HN 0.291 nan 8.250 nan 0.000 0.639 105 T N 2.950 117.567 114.554 0.105 0.000 2.884 105 T HA 0.386 4.736 4.350 -0.000 0.000 0.298 105 T C -2.574 172.251 174.700 0.208 0.000 0.998 105 T CA -1.624 60.551 62.100 0.125 0.000 1.124 105 T CB 0.787 69.738 68.868 0.139 0.000 0.931 105 T HN 0.222 nan 8.240 nan 0.000 0.531 106 P HA 0.131 nan 4.420 nan 0.000 0.269 106 P C 0.302 177.681 177.300 0.132 0.000 1.209 106 P CA -0.390 62.715 63.100 0.008 0.000 0.776 106 P CB 0.407 31.873 31.700 -0.389 0.000 0.876 107 I N 4.096 124.744 120.570 0.129 0.000 2.741 107 I HA -0.014 4.156 4.170 -0.000 0.000 0.288 107 I C -2.024 174.065 176.117 -0.047 0.000 1.192 107 I CA -1.624 59.541 61.300 -0.225 0.000 1.426 107 I CB 0.249 38.048 38.000 -0.334 0.000 1.367 107 I HN 0.233 nan 8.210 nan 0.000 0.563 108 P HA 0.022 nan 4.420 nan 0.000 0.271 108 P C 0.735 177.946 177.300 -0.149 0.000 1.216 108 P CA -0.292 62.748 63.100 -0.101 0.000 0.776 108 P CB 0.535 32.157 31.700 -0.129 0.000 0.881 109 I N 4.297 124.781 120.570 -0.143 0.000 2.179 109 I HA -0.139 4.031 4.170 -0.000 0.000 0.242 109 I C -0.785 175.231 176.117 -0.169 0.000 1.088 109 I CA 1.876 63.121 61.300 -0.092 0.000 1.357 109 I CB -2.919 35.117 38.000 0.061 0.000 1.051 109 I HN 0.345 nan 8.210 nan 0.000 0.409 110 P HA -0.160 nan 4.420 nan 0.000 0.215 110 P C 1.825 178.981 177.300 -0.239 0.000 1.157 110 P CA 2.328 65.309 63.100 -0.198 0.000 0.874 110 P CB -0.012 31.653 31.700 -0.059 0.000 0.790 111 A N -0.818 121.886 122.820 -0.194 0.000 1.841 111 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 111 A C 2.172 179.612 177.584 -0.241 0.000 1.199 111 A CA 1.908 53.817 52.037 -0.212 0.000 0.621 111 A CB -1.936 16.866 19.000 -0.331 0.000 0.835 111 A HN 0.172 nan 8.150 nan 0.000 0.445 112 F N 1.079 120.795 119.950 -0.391 0.000 2.087 112 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 112 F C 2.517 178.037 175.800 -0.466 0.000 1.100 112 F CA 1.517 59.280 58.000 -0.396 0.000 1.226 112 F CB -0.603 38.172 39.000 -0.376 0.000 0.983 112 F HN 0.274 nan 8.300 nan 0.000 0.479 113 A N -0.108 122.398 122.820 -0.523 0.000 1.865 113 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 113 A C 2.042 179.073 177.584 -0.922 0.000 1.191 113 A CA 2.090 53.642 52.037 -0.808 0.000 0.623 113 A CB -1.430 16.894 19.000 -1.125 0.000 0.826 113 A HN 0.492 nan 8.150 nan 0.000 0.444 114 D N -0.805 119.193 120.400 -0.671 0.000 2.158 114 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 114 D C 2.133 178.289 176.300 -0.240 0.000 0.995 114 D CA 1.156 54.981 54.000 -0.291 0.000 0.846 114 D CB -0.118 40.651 40.800 -0.052 0.000 0.941 114 D HN 0.235 nan 8.370 nan 0.000 0.456 115 R N -0.096 120.197 120.500 -0.345 0.000 2.073 115 R HA -0.064 4.276 4.340 -0.000 0.000 0.234 115 R C 2.586 178.686 176.300 -0.333 0.000 1.134 115 R CA 0.503 56.428 56.100 -0.293 0.000 0.952 115 R CB -1.027 29.067 30.300 -0.344 0.000 0.850 115 R HN 0.356 nan 8.270 nan 0.000 0.433 116 L N -0.250 120.613 121.223 -0.601 0.000 2.046 116 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 116 L C 2.478 179.221 176.870 -0.212 0.000 1.077 116 L CA 1.446 55.973 54.840 -0.521 0.000 0.747 116 L CB -0.970 40.579 42.059 -0.850 0.000 0.896 116 L HN 0.328 nan 8.230 nan 0.000 0.432 117 G N -0.785 107.898 108.800 -0.195 0.000 2.545 117 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 117 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 117 G C 1.362 176.323 174.900 0.101 0.000 1.218 117 G CA 0.334 45.483 45.100 0.083 0.000 0.787 117 G HN 0.299 nan 8.290 nan 0.000 0.571 118 Q N -0.603 119.248 119.800 0.084 0.000 2.173 118 Q HA -0.203 4.137 4.340 -0.000 0.000 0.208 118 Q C 2.197 178.296 176.000 0.164 0.000 0.989 118 Q CA 1.566 57.430 55.803 0.101 0.000 0.872 118 Q CB -0.484 28.302 28.738 0.079 0.000 0.909 118 Q HN 0.685 nan 8.270 nan 0.000 0.420 119 Y N 1.060 121.375 120.300 0.026 0.000 2.133 119 Y HA -0.200 4.350 4.550 -0.000 0.000 0.287 119 Y C 2.305 178.348 175.900 0.237 0.000 1.134 119 Y CA 1.167 59.332 58.100 0.108 0.000 1.133 119 Y CB -0.329 38.134 38.460 0.006 0.000 0.987 119 Y HN -0.160 nan 8.280 nan 0.000 0.502 120 V N 0.929 120.941 119.914 0.164 0.000 2.295 120 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 120 V C 2.485 178.683 176.094 0.173 0.000 1.049 120 V CA 2.251 64.669 62.300 0.195 0.000 1.024 120 V CB -0.841 31.072 31.823 0.150 0.000 0.648 120 V HN 0.451 nan 8.190 nan 0.000 0.447 121 Q N 0.298 120.167 119.800 0.116 0.000 2.197 121 Q HA -0.252 4.088 4.340 -0.000 0.000 0.207 121 Q C 2.223 178.235 176.000 0.020 0.000 0.984 121 Q CA 2.197 58.033 55.803 0.055 0.000 0.869 121 Q CB -0.325 28.436 28.738 0.038 0.000 0.906 121 Q HN 0.637 nan 8.270 nan 0.000 0.426 122 A N -0.117 122.746 122.820 0.071 0.000 2.019 122 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 122 A C 1.222 178.751 177.584 -0.092 0.000 1.164 122 A CA 1.483 53.525 52.037 0.007 0.000 0.644 122 A CB -0.709 18.343 19.000 0.087 0.000 0.805 122 A HN 0.469 nan 8.150 nan 0.000 0.449 123 H N -0.384 118.590 119.070 -0.159 0.000 2.547 123 H HA 0.123 4.679 4.556 -0.000 0.000 0.274 123 H C 1.413 176.613 175.328 -0.214 0.000 1.024 123 H CA 1.230 57.148 56.048 -0.218 0.000 1.155 123 H CB -0.100 29.422 29.762 -0.399 0.000 1.344 123 H HN 0.570 nan 8.280 nan 0.000 0.598 124 T N -2.981 111.490 114.554 -0.137 0.000 3.200 124 T HA 0.223 4.573 4.350 -0.000 0.000 0.284 124 T C 1.020 175.540 174.700 -0.300 0.000 1.009 124 T CA -0.165 61.831 62.100 -0.174 0.000 0.907 124 T CB -0.247 68.552 68.868 -0.115 0.000 1.120 124 T HN 0.236 nan 8.240 nan 0.000 0.534 125 L N -0.306 120.630 121.223 -0.478 0.000 2.701 125 L HA 0.489 4.829 4.340 -0.000 0.000 0.238 125 L C -0.681 175.638 176.870 -0.917 0.000 1.106 125 L CA -0.212 54.169 54.840 -0.765 0.000 0.898 125 L CB 0.483 41.905 42.059 -1.061 0.000 1.188 125 L HN 0.278 nan 8.230 nan 0.000 0.508 126 Y N -1.115 119.097 120.300 -0.146 0.000 2.492 126 Y HA 0.191 4.741 4.550 -0.000 0.000 0.346 126 Y C 0.902 176.726 175.900 -0.127 0.000 0.997 126 Y CA -1.743 56.278 58.100 -0.132 0.000 1.025 126 Y CB 0.633 39.008 38.460 -0.141 0.000 1.263 126 Y HN -0.019 nan 8.280 nan 0.000 0.454 127 N N -0.697 118.024 118.700 0.036 0.000 2.571 127 N HA -0.109 4.630 4.740 -0.000 0.000 0.189 127 N C 0.647 176.153 175.510 -0.008 0.000 1.154 127 N CA 0.962 54.006 53.050 -0.010 0.000 0.907 127 N CB 0.099 38.577 38.487 -0.016 0.000 0.977 127 N HN 0.534 nan 8.380 nan 0.000 0.449 128 S N -0.142 115.566 115.700 0.013 0.000 2.593 128 S HA 0.135 4.605 4.470 -0.000 0.000 0.217 128 S C 0.701 175.273 174.600 -0.047 0.000 0.966 128 S CA -0.360 57.825 58.200 -0.024 0.000 0.914 128 S CB -0.323 62.849 63.200 -0.046 0.000 0.776 128 S HN 0.252 nan 8.310 nan 0.000 0.523 129 V N -0.198 119.686 119.914 -0.050 0.000 2.962 129 V HA 0.717 4.837 4.120 -0.000 0.000 0.313 129 V C -0.471 175.562 176.094 -0.101 0.000 1.099 129 V CA -1.568 60.673 62.300 -0.099 0.000 0.971 129 V CB 1.719 33.434 31.823 -0.181 0.000 1.028 129 V HN 0.473 nan 8.190 nan 0.000 0.430 130 R N 1.926 122.350 120.500 -0.125 0.000 2.604 130 R HA 0.770 5.110 4.340 -0.000 0.000 0.287 130 R C -2.898 173.275 176.300 -0.211 0.000 0.970 130 R CA -1.681 54.343 56.100 -0.125 0.000 0.946 130 R CB 1.665 31.907 30.300 -0.097 0.000 1.127 130 R HN 0.483 nan 8.270 nan 0.000 0.473 131 P HA 0.042 nan 4.420 nan 0.000 0.274 131 P C -0.957 176.161 177.300 -0.304 0.000 1.260 131 P CA -0.220 62.754 63.100 -0.210 0.000 0.793 131 P CB 0.316 31.979 31.700 -0.062 0.000 1.048 132 F N -0.408 119.496 119.950 -0.077 0.000 2.438 132 F HA 0.298 4.825 4.527 -0.000 0.000 0.356 132 F C 1.709 177.488 175.800 -0.035 0.000 1.099 132 F CA 0.116 58.058 58.000 -0.096 0.000 1.185 132 F CB 0.204 39.122 39.000 -0.137 0.000 1.115 132 F HN 0.249 nan 8.300 nan 0.000 0.526 133 G N 3.557 112.446 108.800 0.149 0.000 3.581 133 G HA2 0.434 4.394 3.960 -0.000 0.000 0.255 133 G HA3 0.434 4.394 3.960 -0.000 0.000 0.255 133 G C -0.706 174.266 174.900 0.120 0.000 1.121 133 G CA -0.015 45.152 45.100 0.112 0.000 1.739 133 G HN 0.594 nan 8.290 nan 0.000 0.646 134 V N -3.714 116.280 119.914 0.133 0.000 3.264 134 V HA 0.842 4.962 4.120 -0.000 0.000 0.294 134 V C -0.825 175.342 176.094 0.122 0.000 1.429 134 V CA -1.136 61.234 62.300 0.116 0.000 1.053 134 V CB 1.596 33.449 31.823 0.049 0.000 1.128 134 V HN 0.090 nan 8.190 nan 0.000 0.452 135 S N 0.220 116.009 115.700 0.147 0.000 2.521 135 S HA 0.872 5.342 4.470 -0.000 0.000 0.295 135 S C -0.477 174.243 174.600 0.199 0.000 1.098 135 S CA -0.203 58.085 58.200 0.146 0.000 0.999 135 S CB 1.840 65.113 63.200 0.121 0.000 1.034 135 S HN 1.118 nan 8.310 nan 0.000 0.483 136 T N 4.120 118.804 114.554 0.217 0.000 2.841 136 T HA 0.599 4.949 4.350 -0.000 0.000 0.283 136 T C -0.692 174.151 174.700 0.239 0.000 1.000 136 T CA -0.388 61.901 62.100 0.315 0.000 0.977 136 T CB 0.878 69.983 68.868 0.395 0.000 0.979 136 T HN 0.504 nan 8.240 nan 0.000 0.446 137 I N 4.168 124.846 120.570 0.181 0.000 2.433 137 I HA 0.716 4.885 4.170 -0.000 0.000 0.292 137 I C -0.886 175.297 176.117 0.109 0.000 1.001 137 I CA -0.903 60.406 61.300 0.015 0.000 1.119 137 I CB 1.233 39.281 38.000 0.080 0.000 1.289 137 I HN 0.687 nan 8.210 nan 0.000 0.438 138 F N 3.224 123.308 119.950 0.223 0.000 2.817 138 F HA 0.961 5.488 4.527 -0.000 0.000 0.317 138 F C -0.264 175.754 175.800 0.362 0.000 1.168 138 F CA -0.826 57.203 58.000 0.048 0.000 0.911 138 F CB 1.177 40.182 39.000 0.010 0.000 1.337 138 F HN 0.655 nan 8.300 nan 0.000 0.464 139 G N -0.984 108.149 108.800 0.555 0.000 2.327 139 G HA2 0.685 4.645 3.960 -0.000 0.000 0.291 139 G HA3 0.685 4.645 3.960 -0.000 0.000 0.291 139 G C -0.984 174.164 174.900 0.414 0.000 1.290 139 G CA 0.210 45.639 45.100 0.549 0.000 0.857 139 G HN 2.216 nan 8.290 nan 0.000 0.520 140 G N -2.366 106.618 108.800 0.306 0.000 2.335 140 G HA2 0.619 4.579 3.960 -0.000 0.000 0.291 140 G HA3 0.619 4.579 3.960 -0.000 0.000 0.291 140 G C -1.623 173.384 174.900 0.179 0.000 1.261 140 G CA 0.425 45.641 45.100 0.193 0.000 0.871 140 G HN 1.583 nan 8.290 nan 0.000 0.491 141 V N 1.572 121.575 119.914 0.148 0.000 2.547 141 V HA 0.746 4.866 4.120 -0.000 0.000 0.299 141 V C -0.448 175.780 176.094 0.222 0.000 1.040 141 V CA -0.155 62.248 62.300 0.172 0.000 0.913 141 V CB 1.398 33.291 31.823 0.117 0.000 0.992 141 V HN 1.138 nan 8.190 nan 0.000 0.449 142 D N 1.688 122.220 120.400 0.221 0.000 2.812 142 D HA 0.227 4.867 4.640 -0.000 0.000 0.318 142 D C 0.780 177.171 176.300 0.150 0.000 1.234 142 D CA -0.875 53.246 54.000 0.203 0.000 0.989 142 D CB 0.920 41.825 40.800 0.174 0.000 1.442 142 D HN 0.223 nan 8.370 nan 0.000 0.537 143 K N -0.632 119.839 120.400 0.119 0.000 2.242 143 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 143 K C -0.316 176.342 176.600 0.097 0.000 1.045 143 K CA 1.624 57.965 56.287 0.091 0.000 0.930 143 K CB -0.585 31.960 32.500 0.076 0.000 0.726 143 K HN 0.599 nan 8.250 nan 0.000 0.462 144 N N -1.040 117.742 118.700 0.137 0.000 2.711 144 N HA 0.286 5.026 4.740 -0.000 0.000 0.263 144 N C -0.420 175.201 175.510 0.184 0.000 1.667 144 N CA 0.120 53.252 53.050 0.136 0.000 0.785 144 N CB 0.814 39.371 38.487 0.116 0.000 1.231 144 N HN 0.248 nan 8.380 nan 0.000 0.503 145 G N -0.567 108.313 108.800 0.132 0.000 2.541 145 G HA2 0.450 4.410 3.960 -0.000 0.000 0.686 145 G HA3 0.450 4.410 3.960 -0.000 0.000 0.686 145 G C -1.125 173.795 174.900 0.034 0.000 1.286 145 G CA -0.531 44.590 45.100 0.035 0.000 0.894 145 G HN 0.798 nan 8.290 nan 0.000 0.575 146 A N 0.025 122.766 122.820 -0.133 0.000 2.279 146 A HA 0.920 5.240 4.320 -0.000 0.000 0.303 146 A C -0.181 177.213 177.584 -0.315 0.000 1.108 146 A CA 0.024 52.024 52.037 -0.061 0.000 0.830 146 A CB 0.986 19.954 19.000 -0.054 0.000 1.106 146 A HN 1.449 nan 8.150 nan 0.000 0.493 147 H N -1.028 118.105 119.070 0.105 0.000 2.974 147 H HA 0.603 5.159 4.556 -0.000 0.000 0.366 147 H C -1.438 173.974 175.328 0.140 0.000 1.155 147 H CA -0.380 55.742 56.048 0.123 0.000 1.186 147 H CB 1.697 31.634 29.762 0.291 0.000 1.799 147 H HN 0.585 nan 8.280 nan 0.000 0.541 148 L N 3.084 124.361 121.223 0.091 0.000 2.410 148 L HA 0.557 4.897 4.340 -0.000 0.000 0.270 148 L C -1.836 174.960 176.870 -0.123 0.000 0.983 148 L CA -0.357 54.523 54.840 0.067 0.000 0.822 148 L CB 0.840 42.902 42.059 0.005 0.000 1.285 148 L HN 0.641 nan 8.230 nan 0.000 0.409 149 Y N 4.136 124.339 120.300 -0.161 0.000 2.581 149 Y HA 0.720 5.270 4.550 -0.000 0.000 0.345 149 Y C -0.392 175.182 175.900 -0.543 0.000 1.036 149 Y CA -0.695 57.252 58.100 -0.254 0.000 1.042 149 Y CB 2.409 40.600 38.460 -0.448 0.000 1.289 149 Y HN 0.564 nan 8.280 nan 0.000 0.471 150 M N 3.057 122.589 119.600 -0.113 0.000 2.446 150 M HA 0.637 5.117 4.480 -0.000 0.000 0.294 150 M C -2.419 173.958 176.300 0.128 0.000 1.158 150 M CA -0.975 54.234 55.300 -0.152 0.000 0.899 150 M CB 2.005 34.375 32.600 -0.384 0.000 1.687 150 M HN 0.654 nan 8.290 nan 0.000 0.455 151 L N 4.154 125.485 121.223 0.180 0.000 2.385 151 L HA 0.628 4.968 4.340 -0.000 0.000 0.273 151 L C -1.191 175.788 176.870 0.182 0.000 0.990 151 L CA -0.013 54.979 54.840 0.253 0.000 0.821 151 L CB 1.848 44.097 42.059 0.317 0.000 1.279 151 L HN 0.659 nan 8.230 nan 0.000 0.412 152 E N 4.706 125.006 120.200 0.167 0.000 2.222 152 E HA 0.408 4.758 4.350 -0.000 0.000 0.267 152 E C -2.224 174.454 176.600 0.129 0.000 0.963 152 E CA -2.056 54.428 56.400 0.140 0.000 0.837 152 E CB 0.888 30.672 29.700 0.139 0.000 1.183 152 E HN 0.391 nan 8.360 nan 0.000 0.403 153 P HA -0.186 nan 4.420 nan 0.000 0.219 153 P C 1.147 178.511 177.300 0.106 0.000 1.144 153 P CA 1.570 64.752 63.100 0.135 0.000 0.806 153 P CB 0.155 31.926 31.700 0.119 0.000 0.771 154 S N -2.522 113.227 115.700 0.082 0.000 2.561 154 S HA 0.188 4.658 4.470 -0.000 0.000 0.225 154 S C 1.720 176.351 174.600 0.052 0.000 0.977 154 S CA 0.606 58.837 58.200 0.051 0.000 0.926 154 S CB -1.043 62.182 63.200 0.041 0.000 0.769 154 S HN 0.287 nan 8.310 nan 0.000 0.533 155 G N 0.651 109.501 108.800 0.083 0.000 2.175 155 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 155 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 155 G C 0.128 175.066 174.900 0.063 0.000 0.982 155 G CA 0.196 45.351 45.100 0.092 0.000 0.641 155 G HN 0.876 nan 8.290 nan 0.000 0.527 156 S N 0.391 116.097 115.700 0.010 0.000 2.548 156 S HA 0.683 5.153 4.470 -0.000 0.000 0.277 156 S C -0.146 174.411 174.600 -0.072 0.000 1.315 156 S CA 0.401 58.517 58.200 -0.140 0.000 1.050 156 S CB 0.364 63.537 63.200 -0.045 0.000 0.918 156 S HN 1.592 nan 8.310 nan 0.000 0.497 157 Y N 1.470 121.552 120.300 -0.363 0.000 2.609 157 Y HA 0.819 5.369 4.550 -0.000 0.000 0.336 157 Y C -1.692 173.972 175.900 -0.392 0.000 1.129 157 Y CA -1.792 56.214 58.100 -0.156 0.000 1.040 157 Y CB 0.350 38.834 38.460 0.040 0.000 1.310 157 Y HN 0.680 nan 8.280 nan 0.000 0.460 158 W N 0.258 121.912 121.300 0.590 0.000 2.988 158 W HA 0.693 5.353 4.660 -0.000 0.000 0.355 158 W C -0.286 176.462 176.519 0.380 0.000 1.233 158 W CA -1.319 56.267 57.345 0.402 0.000 1.176 158 W CB 1.843 31.379 29.460 0.127 0.000 1.477 158 W HN 0.919 nan 8.180 nan 0.000 0.582 159 G N 0.433 109.386 108.800 0.256 0.000 2.377 159 G HA2 0.585 4.545 3.960 -0.000 0.000 0.299 159 G HA3 0.585 4.545 3.960 -0.000 0.000 0.299 159 G C -2.001 172.843 174.900 -0.094 0.000 1.150 159 G CA -0.109 44.861 45.100 -0.218 0.000 0.847 159 G HN 0.306 nan 8.290 nan 0.000 0.501 160 Y N -0.326 119.865 120.300 -0.182 0.000 2.602 160 Y HA 0.421 4.971 4.550 -0.000 0.000 0.342 160 Y C 1.353 177.192 175.900 -0.101 0.000 1.029 160 Y CA -1.094 56.950 58.100 -0.093 0.000 1.080 160 Y CB 2.627 41.055 38.460 -0.053 0.000 1.284 160 Y HN 0.478 nan 8.280 nan 0.000 0.485 161 K N 0.638 121.074 120.400 0.060 0.000 2.202 161 K HA 0.345 4.665 4.320 -0.000 0.000 0.201 161 K C 0.358 176.980 176.600 0.037 0.000 1.051 161 K CA 0.697 56.988 56.287 0.007 0.000 0.977 161 K CB 0.570 33.057 32.500 -0.022 0.000 0.792 161 K HN 0.792 nan 8.250 nan 0.000 0.469 162 G N -0.042 108.827 108.800 0.115 0.000 2.698 162 G HA2 0.653 4.613 3.960 -0.000 0.000 0.293 162 G HA3 0.653 4.613 3.960 -0.000 0.000 0.293 162 G C -1.932 173.059 174.900 0.151 0.000 1.437 162 G CA -0.398 44.749 45.100 0.078 0.000 0.852 162 G HN 0.143 nan 8.290 nan 0.000 0.499 163 A N -0.814 122.013 122.820 0.012 0.000 2.604 163 A HA 1.086 5.406 4.320 -0.000 0.000 0.295 163 A C -0.512 177.025 177.584 -0.079 0.000 1.067 163 A CA 0.176 52.144 52.037 -0.116 0.000 0.683 163 A CB 1.407 20.109 19.000 -0.496 0.000 1.281 163 A HN 2.572 nan 8.150 nan 0.000 0.407 164 A N -0.101 122.677 122.820 -0.069 0.000 2.599 164 A HA 1.008 5.328 4.320 -0.000 0.000 0.290 164 A C -0.473 177.104 177.584 -0.011 0.000 1.101 164 A CA 0.077 52.102 52.037 -0.020 0.000 0.674 164 A CB 1.325 20.331 19.000 0.010 0.000 1.277 164 A HN 2.318 nan 8.150 nan 0.000 0.419 165 T N -1.452 113.110 114.554 0.014 0.000 2.733 165 T HA 0.729 5.079 4.350 -0.000 0.000 0.312 165 T C -0.044 174.681 174.700 0.042 0.000 1.590 165 T CA 1.051 63.169 62.100 0.031 0.000 1.005 165 T CB 0.943 69.833 68.868 0.036 0.000 1.528 165 T HN 2.953 nan 8.240 nan 0.000 0.496 166 G N 2.040 110.870 108.800 0.050 0.000 2.447 166 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.220 166 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.220 166 G C 0.320 175.245 174.900 0.043 0.000 1.261 166 G CA 0.514 45.644 45.100 0.051 0.000 1.000 166 G HN 0.917 nan 8.290 nan 0.000 0.515 167 K N -0.270 120.153 120.400 0.038 0.000 2.002 167 K HA 0.045 4.365 4.320 -0.000 0.000 0.209 167 K C 2.552 179.166 176.600 0.024 0.000 1.048 167 K CA 2.088 58.393 56.287 0.030 0.000 0.930 167 K CB -0.764 31.751 32.500 0.026 0.000 0.714 167 K HN 0.866 nan 8.250 nan 0.000 0.438 168 G N 0.645 109.459 108.800 0.023 0.000 2.990 168 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.206 168 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.206 168 G C 1.038 175.953 174.900 0.025 0.000 1.169 168 G CA 0.071 45.182 45.100 0.019 0.000 0.819 168 G HN 0.283 nan 8.290 nan 0.000 0.517 169 R N 0.190 120.708 120.500 0.029 0.000 2.134 169 R HA -0.286 4.054 4.340 -0.000 0.000 0.248 169 R C 2.404 178.724 176.300 0.033 0.000 1.143 169 R CA 2.447 58.567 56.100 0.033 0.000 0.957 169 R CB -0.115 30.208 30.300 0.038 0.000 0.867 169 R HN 0.436 nan 8.270 nan 0.000 0.441 170 Q N 0.172 119.989 119.800 0.029 0.000 2.083 170 Q HA -0.005 4.335 4.340 -0.000 0.000 0.198 170 Q C 2.178 178.193 176.000 0.025 0.000 0.969 170 Q CA 1.980 57.799 55.803 0.027 0.000 0.838 170 Q CB -0.317 28.434 28.738 0.022 0.000 0.900 170 Q HN 0.279 nan 8.270 nan 0.000 0.436 171 S N 1.545 117.258 115.700 0.021 0.000 2.353 171 S HA -0.179 4.291 4.470 -0.000 0.000 0.222 171 S C 2.155 176.774 174.600 0.031 0.000 1.035 171 S CA 1.164 59.377 58.200 0.022 0.000 1.025 171 S CB -0.821 62.389 63.200 0.017 0.000 0.902 171 S HN 0.540 nan 8.310 nan 0.000 0.440 172 A N 2.235 125.075 122.820 0.034 0.000 1.865 172 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 172 A C 2.114 179.720 177.584 0.037 0.000 1.191 172 A CA 1.677 53.737 52.037 0.039 0.000 0.623 172 A CB -0.591 18.431 19.000 0.037 0.000 0.826 172 A HN 0.460 nan 8.150 nan 0.000 0.444 173 K N -0.379 120.043 120.400 0.037 0.000 2.063 173 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 173 K C 2.338 178.960 176.600 0.036 0.000 1.048 173 K CA 1.178 57.490 56.287 0.043 0.000 0.928 173 K CB -0.413 32.117 32.500 0.049 0.000 0.713 173 K HN 0.468 nan 8.250 nan 0.000 0.442 174 A N 2.012 124.850 122.820 0.030 0.000 1.873 174 A HA -0.231 4.088 4.320 -0.000 0.000 0.218 174 A C 2.011 179.611 177.584 0.026 0.000 1.193 174 A CA 1.706 53.758 52.037 0.025 0.000 0.629 174 A CB -0.396 18.618 19.000 0.022 0.000 0.826 174 A HN 0.209 nan 8.150 nan 0.000 0.447 175 E N -0.174 120.045 120.200 0.032 0.000 2.085 175 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 175 E C 2.052 178.670 176.600 0.031 0.000 0.994 175 E CA 0.791 57.212 56.400 0.036 0.000 0.801 175 E CB -0.486 29.242 29.700 0.048 0.000 0.743 175 E HN 0.447 nan 8.360 nan 0.000 0.453 176 L N 1.374 122.615 121.223 0.030 0.000 2.017 176 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 176 L C 2.228 179.111 176.870 0.021 0.000 1.073 176 L CA 1.554 56.410 54.840 0.025 0.000 0.745 176 L CB -1.276 40.803 42.059 0.034 0.000 0.894 176 L HN 0.204 nan 8.230 nan 0.000 0.432 177 E N -0.231 119.982 120.200 0.022 0.000 2.130 177 E HA -0.260 4.090 4.350 -0.000 0.000 0.196 177 E C 2.132 178.737 176.600 0.009 0.000 0.998 177 E CA 1.264 57.672 56.400 0.014 0.000 0.806 177 E CB -0.004 29.703 29.700 0.013 0.000 0.738 177 E HN 0.502 nan 8.360 nan 0.000 0.459 178 K N 0.541 120.949 120.400 0.013 0.000 2.002 178 K HA -0.078 4.242 4.320 -0.000 0.000 0.209 178 K C 1.371 177.977 176.600 0.010 0.000 1.048 178 K CA 0.538 56.832 56.287 0.013 0.000 0.930 178 K CB -0.281 32.231 32.500 0.019 0.000 0.714 178 K HN 0.050 nan 8.250 nan 0.000 0.438 179 L N 0.744 121.974 121.223 0.012 0.000 2.453 179 L HA -0.070 4.270 4.340 -0.000 0.000 0.274 179 L C 1.390 178.259 176.870 -0.001 0.000 1.270 179 L CA -0.058 54.786 54.840 0.006 0.000 0.822 179 L CB -0.371 41.690 42.059 0.003 0.000 1.091 179 L HN 0.289 nan 8.230 nan 0.000 0.546 185 S N 3.272 118.966 115.700 -0.011 0.000 2.573 185 S HA 0.510 4.980 4.470 -0.000 0.000 0.277 185 S C 1.472 176.085 174.600 0.023 0.000 1.346 185 S CA 0.192 58.396 58.200 0.007 0.000 1.034 185 S CB 1.323 64.528 63.200 0.010 0.000 0.879 185 S HN 1.366 nan 8.310 nan 0.000 0.528 186 A N 3.120 125.985 122.820 0.076 0.000 1.892 186 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 186 A C 2.338 180.012 177.584 0.149 0.000 1.188 186 A CA 1.885 54.029 52.037 0.178 0.000 0.631 186 A CB -0.898 18.289 19.000 0.312 0.000 0.822 186 A HN 0.847 nan 8.150 nan 0.000 0.447 187 R N -0.205 120.374 120.500 0.131 0.000 2.094 187 R HA -0.111 4.229 4.340 -0.000 0.000 0.239 187 R C 2.241 178.463 176.300 -0.130 0.000 1.137 187 R CA 1.681 57.776 56.100 -0.010 0.000 0.943 187 R CB -0.452 29.856 30.300 0.013 0.000 0.850 187 R HN 0.596 nan 8.270 nan 0.000 0.433 188 E N -0.106 120.033 120.200 -0.103 0.000 2.023 188 E HA -0.179 4.171 4.350 -0.000 0.000 0.196 188 E C 1.957 178.439 176.600 -0.197 0.000 1.003 188 E CA 1.649 57.950 56.400 -0.165 0.000 0.809 188 E CB -0.487 29.157 29.700 -0.094 0.000 0.755 188 E HN 0.360 nan 8.360 nan 0.000 0.449 189 A N 1.012 123.759 122.820 -0.122 0.000 1.986 189 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 189 A C 2.615 180.099 177.584 -0.167 0.000 1.171 189 A CA 1.670 53.635 52.037 -0.119 0.000 0.640 189 A CB -0.710 18.244 19.000 -0.076 0.000 0.811 189 A HN 0.139 nan 8.150 nan 0.000 0.451 190 V N 0.056 119.845 119.914 -0.209 0.000 2.223 190 V HA -0.328 3.792 4.120 -0.000 0.000 0.244 190 V C 2.457 178.382 176.094 -0.282 0.000 1.045 190 V CA 2.526 64.652 62.300 -0.290 0.000 1.000 190 V CB -0.814 30.751 31.823 -0.429 0.000 0.635 190 V HN 0.600 nan 8.190 nan 0.000 0.445 191 K N -0.414 119.763 120.400 -0.371 0.000 2.020 191 K HA -0.304 4.016 4.320 -0.000 0.000 0.212 191 K C 2.305 178.671 176.600 -0.390 0.000 1.050 191 K CA 2.001 57.982 56.287 -0.509 0.000 0.929 191 K CB -0.356 31.527 32.500 -1.028 0.000 0.714 191 K HN 0.285 nan 8.250 nan 0.000 0.443 192 Q N 0.518 120.106 119.800 -0.352 0.000 2.077 192 Q HA -0.191 4.149 4.340 -0.000 0.000 0.206 192 Q C 2.037 178.011 176.000 -0.043 0.000 0.989 192 Q CA 2.260 57.978 55.803 -0.140 0.000 0.853 192 Q CB -0.468 28.205 28.738 -0.108 0.000 0.907 192 Q HN 0.402 nan 8.270 nan 0.000 0.418 193 A N -0.053 122.723 122.820 -0.074 0.000 1.902 193 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 193 A C 2.263 179.867 177.584 0.033 0.000 1.181 193 A CA 2.007 54.026 52.037 -0.030 0.000 0.623 193 A CB -1.203 17.752 19.000 -0.075 0.000 0.818 193 A HN 0.479 nan 8.150 nan 0.000 0.443 194 A N -0.075 122.755 122.820 0.016 0.000 1.917 194 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 194 A C 2.134 179.901 177.584 0.305 0.000 1.182 194 A CA 2.279 54.395 52.037 0.131 0.000 0.633 194 A CB -0.526 18.507 19.000 0.056 0.000 0.819 194 A HN 0.618 nan 8.150 nan 0.000 0.448 195 K N -0.243 120.288 120.400 0.218 0.000 1.965 195 K HA -0.111 4.209 4.320 -0.000 0.000 0.214 195 K C 1.865 178.623 176.600 0.263 0.000 1.046 195 K CA 1.796 58.244 56.287 0.268 0.000 0.944 195 K CB -0.429 32.230 32.500 0.265 0.000 0.726 195 K HN 0.444 nan 8.250 nan 0.000 0.441 196 I N 1.623 122.295 120.570 0.169 0.000 2.300 196 I HA -0.322 3.848 4.170 -0.000 0.000 0.252 196 I C 2.225 178.429 176.117 0.146 0.000 1.119 196 I CA 0.940 62.318 61.300 0.129 0.000 1.384 196 I CB -0.378 37.668 38.000 0.077 0.000 1.062 196 I HN 0.323 nan 8.210 nan 0.000 0.426 197 I N -0.319 120.360 120.570 0.182 0.000 2.233 197 I HA -0.254 3.916 4.170 -0.000 0.000 0.243 197 I C 2.533 178.774 176.117 0.208 0.000 1.093 197 I CA 1.682 63.085 61.300 0.172 0.000 1.380 197 I CB -1.202 36.901 38.000 0.171 0.000 1.067 197 I HN 0.173 nan 8.210 nan 0.000 0.413 198 Y N 0.893 121.355 120.300 0.271 0.000 2.114 198 Y HA -0.208 4.342 4.550 -0.000 0.000 0.282 198 Y C 1.584 177.561 175.900 0.128 0.000 1.165 198 Y CA 0.851 59.138 58.100 0.311 0.000 1.148 198 Y CB -0.499 38.140 38.460 0.298 0.000 0.972 198 Y HN 0.021 nan 8.280 nan 0.000 0.504 202 H N 1.191 120.148 119.070 -0.188 0.000 2.456 202 H HA -0.007 4.549 4.556 -0.000 0.000 0.296 202 H C 1.553 176.725 175.328 -0.260 0.000 1.079 202 H CA 2.141 57.967 56.048 -0.370 0.000 1.322 202 H CB 0.076 29.306 29.762 -0.886 0.000 1.388 202 H HN 0.497 nan 8.280 nan 0.000 0.538 203 E N 0.321 120.370 120.200 -0.251 0.000 2.160 203 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 203 E C 1.247 177.728 176.600 -0.198 0.000 0.991 203 E CA 1.375 57.622 56.400 -0.254 0.000 0.810 203 E CB -0.239 29.388 29.700 -0.122 0.000 0.742 203 E HN 0.589 nan 8.360 nan 0.000 0.466 204 D N -0.527 119.799 120.400 -0.123 0.000 2.378 204 D HA 0.023 4.663 4.640 -0.000 0.000 0.227 204 D C 0.216 176.466 176.300 -0.083 0.000 1.012 204 D CA 0.470 54.424 54.000 -0.076 0.000 0.905 204 D CB -0.025 40.756 40.800 -0.033 0.000 0.895 204 D HN 0.162 nan 8.370 nan 0.000 0.532 205 N N -0.568 118.042 118.700 -0.150 0.000 3.157 205 N HA 0.292 5.032 4.740 -0.000 0.000 0.291 205 N C -1.332 173.976 175.510 -0.337 0.000 1.515 205 N CA -0.872 52.107 53.050 -0.118 0.000 0.807 205 N CB 1.084 39.594 38.487 0.039 0.000 1.672 205 N HN -0.305 nan 8.380 nan 0.000 0.592 206 K N -0.010 120.426 120.400 0.060 0.000 7.163 206 K HA -0.223 4.097 4.320 -0.000 0.000 0.574 206 K C -1.729 174.996 176.600 0.208 0.000 2.584 206 K CA 0.574 56.929 56.287 0.113 0.000 2.032 206 K CB -0.381 32.180 32.500 0.101 0.000 2.177 206 K HN 0.622 nan 8.250 nan 0.000 0.203 207 D N 1.489 121.993 120.400 0.174 0.000 2.382 207 D HA 0.426 5.066 4.640 -0.000 0.000 0.245 207 D C -0.382 176.065 176.300 0.245 0.000 1.120 207 D CA -0.127 54.013 54.000 0.234 0.000 0.890 207 D CB 0.449 41.346 40.800 0.161 0.000 1.201 207 D HN 0.333 nan 8.370 nan 0.000 0.433 208 F N -0.040 119.839 119.950 -0.118 0.000 2.639 208 F HA 0.624 5.151 4.527 -0.000 0.000 0.339 208 F C -0.435 175.264 175.800 -0.168 0.000 1.071 208 F CA -1.165 56.694 58.000 -0.235 0.000 0.994 208 F CB 1.365 40.032 39.000 -0.556 0.000 1.341 208 F HN 0.179 nan 8.300 nan 0.000 0.498 209 E N 2.275 122.307 120.200 -0.281 0.000 2.216 209 E HA 0.323 4.673 4.350 -0.000 0.000 0.260 209 E C -1.742 174.614 176.600 -0.407 0.000 0.880 209 E CA -1.023 55.169 56.400 -0.347 0.000 0.765 209 E CB 2.094 31.709 29.700 -0.140 0.000 1.174 209 E HN 0.688 nan 8.360 nan 0.000 0.417 210 L N 3.562 124.464 121.223 -0.535 0.000 2.453 210 L HA 0.404 4.744 4.340 -0.000 0.000 0.261 210 L C -0.637 176.127 176.870 -0.176 0.000 1.179 210 L CA 0.371 54.996 54.840 -0.360 0.000 0.813 210 L CB 1.105 42.971 42.059 -0.322 0.000 1.110 210 L HN 0.688 nan 8.230 nan 0.000 0.466 211 E N 3.489 123.614 120.200 -0.124 0.000 2.291 211 E HA 0.558 4.907 4.350 -0.000 0.000 0.276 211 E C -1.733 174.793 176.600 -0.124 0.000 0.896 211 E CA -0.434 55.904 56.400 -0.103 0.000 0.774 211 E CB 1.230 30.884 29.700 -0.077 0.000 1.227 211 E HN 0.618 nan 8.360 nan 0.000 0.413 212 I N 2.139 122.609 120.570 -0.167 0.000 2.828 212 I HA 0.553 4.723 4.170 -0.000 0.000 0.302 212 I C -0.483 175.467 176.117 -0.279 0.000 1.101 212 I CA -0.879 60.305 61.300 -0.192 0.000 1.031 212 I CB 2.228 40.093 38.000 -0.226 0.000 1.231 212 I HN 0.575 nan 8.210 nan 0.000 0.427 213 S N 2.505 118.082 115.700 -0.205 0.000 2.596 213 S HA 0.819 5.289 4.470 -0.000 0.000 0.270 213 S C -2.074 172.582 174.600 0.093 0.000 1.155 213 S CA -0.693 57.393 58.200 -0.190 0.000 0.827 213 S CB 2.507 65.482 63.200 -0.374 0.000 1.130 213 S HN 0.793 nan 8.310 nan 0.000 0.467 214 W N -0.759 120.422 121.300 -0.198 0.000 3.074 214 W HA 0.772 5.432 4.660 -0.000 0.000 0.332 214 W C -1.855 174.619 176.519 -0.075 0.000 1.253 214 W CA -2.218 55.059 57.345 -0.113 0.000 1.180 214 W CB 0.615 30.004 29.460 -0.118 0.000 1.445 214 W HN 1.058 nan 8.180 nan 0.000 0.573 215 C N 3.174 122.539 119.300 0.109 0.000 2.478 215 C HA 0.739 5.199 4.460 -0.000 0.000 0.334 215 C C -0.707 174.233 174.990 -0.083 0.000 1.106 215 C CA -0.012 59.009 59.018 0.005 0.000 1.363 215 C CB -0.077 27.790 27.740 0.212 0.000 1.941 215 C HN 0.709 nan 8.230 nan 0.000 0.436 216 S N 4.623 120.166 115.700 -0.262 0.000 2.538 216 S HA 0.594 5.064 4.470 -0.000 0.000 0.288 216 S C -0.664 173.823 174.600 -0.189 0.000 1.108 216 S CA -0.559 57.506 58.200 -0.225 0.000 0.971 216 S CB 1.296 64.290 63.200 -0.342 0.000 1.041 216 S HN 0.943 nan 8.310 nan 0.000 0.483 217 L N 5.039 126.200 121.223 -0.103 0.000 2.505 217 L HA 0.363 4.703 4.340 -0.000 0.000 0.275 217 L C 0.440 177.260 176.870 -0.085 0.000 1.264 217 L CA 0.750 55.548 54.840 -0.070 0.000 1.148 217 L CB -1.405 40.636 42.059 -0.031 0.000 1.377 217 L HN 0.766 nan 8.230 nan 0.000 0.442 218 N N 2.691 121.299 118.700 -0.153 0.000 2.434 218 N HA 0.230 4.970 4.740 -0.000 0.000 0.196 218 N C 1.237 176.716 175.510 -0.051 0.000 1.183 218 N CA 0.765 53.765 53.050 -0.083 0.000 0.849 218 N CB 0.208 38.660 38.487 -0.057 0.000 0.992 218 N HN 0.813 nan 8.380 nan 0.000 0.460 219 G N -0.693 108.072 108.800 -0.059 0.000 2.176 219 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.232 219 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.232 219 G C -0.081 174.854 174.900 0.057 0.000 0.986 219 G CA -0.345 44.760 45.100 0.007 0.000 0.643 219 G HN 0.159 nan 8.290 nan 0.000 0.522 220 L N 0.754 121.990 121.223 0.021 0.000 2.375 220 L HA 0.500 4.840 4.340 -0.000 0.000 0.268 220 L C 0.632 177.562 176.870 0.100 0.000 1.058 220 L CA -1.167 53.721 54.840 0.080 0.000 0.803 220 L CB 1.304 43.391 42.059 0.046 0.000 1.212 220 L HN 0.227 nan 8.230 nan 0.000 0.451 221 H N 3.290 122.418 119.070 0.096 0.000 2.723 221 H HA 0.323 4.879 4.556 -0.000 0.000 0.294 221 H C -1.165 174.293 175.328 0.218 0.000 1.079 221 H CA -0.054 56.088 56.048 0.156 0.000 1.411 221 H CB 0.727 30.588 29.762 0.166 0.000 1.439 221 H HN 0.519 nan 8.280 nan 0.000 0.474 222 K N 4.138 124.492 120.400 -0.078 0.000 2.395 222 K HA 0.275 4.595 4.320 -0.000 0.000 0.247 222 K C -0.914 175.872 176.600 0.309 0.000 0.973 222 K CA -0.933 55.464 56.287 0.183 0.000 0.828 222 K CB 1.787 34.386 32.500 0.165 0.000 1.272 222 K HN 0.198 nan 8.250 nan 0.000 0.439 223 F N 0.916 120.915 119.950 0.081 0.000 2.379 223 F HA 0.204 4.731 4.527 -0.000 0.000 0.332 223 F C 0.364 176.206 175.800 0.070 0.000 1.096 223 F CA -0.975 57.069 58.000 0.073 0.000 1.105 223 F CB 1.119 40.161 39.000 0.070 0.000 1.189 223 F HN 0.024 nan 8.300 nan 0.000 0.515 224 V N 4.098 124.028 119.914 0.026 0.000 2.408 224 V HA 0.338 4.458 4.120 -0.000 0.000 0.267 224 V C -0.290 175.796 176.094 -0.013 0.000 1.047 224 V CA -0.460 61.766 62.300 -0.123 0.000 0.937 224 V CB 0.328 31.916 31.823 -0.392 0.000 0.999 224 V HN 0.666 nan 8.190 nan 0.000 0.472 225 K N 2.859 123.273 120.400 0.024 0.000 2.509 225 K HA 0.830 5.150 4.320 -0.000 0.000 0.266 225 K C 0.543 177.150 176.600 0.011 0.000 0.987 225 K CA -0.124 56.183 56.287 0.032 0.000 0.868 225 K CB 1.945 34.488 32.500 0.072 0.000 1.421 225 K HN 0.842 nan 8.250 nan 0.000 0.444 226 G N 1.330 110.134 108.800 0.006 0.000 2.547 226 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.271 226 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.271 226 G C 0.518 175.412 174.900 -0.011 0.000 1.209 226 G CA 0.751 45.853 45.100 0.003 0.000 0.959 226 G HN 0.738 nan 8.290 nan 0.000 0.563 227 D N -0.584 119.814 120.400 -0.004 0.000 2.154 227 D HA -0.110 4.530 4.640 -0.000 0.000 0.190 227 D C 2.551 178.833 176.300 -0.030 0.000 1.003 227 D CA 2.000 55.994 54.000 -0.010 0.000 0.849 227 D CB -0.209 40.592 40.800 0.002 0.000 0.942 227 D HN 0.446 nan 8.370 nan 0.000 0.446 228 L N -0.103 121.096 121.223 -0.041 0.000 2.127 228 L HA -0.087 4.253 4.340 -0.000 0.000 0.211 228 L C 1.956 178.742 176.870 -0.140 0.000 1.089 228 L CA 1.282 56.063 54.840 -0.097 0.000 0.757 228 L CB -0.480 41.506 42.059 -0.121 0.000 0.899 228 L HN 0.131 nan 8.230 nan 0.000 0.434 229 L N -1.194 119.963 121.223 -0.109 0.000 2.068 229 L HA -0.136 4.204 4.340 -0.000 0.000 0.204 229 L C 2.517 179.341 176.870 -0.077 0.000 1.076 229 L CA 1.598 56.371 54.840 -0.111 0.000 0.753 229 L CB -0.754 41.258 42.059 -0.078 0.000 0.910 229 L HN 0.318 nan 8.230 nan 0.000 0.439 230 Q N 0.315 120.084 119.800 -0.051 0.000 2.077 230 Q HA -0.301 4.039 4.340 -0.000 0.000 0.206 230 Q C 2.172 178.153 176.000 -0.032 0.000 0.989 230 Q CA 2.333 58.116 55.803 -0.034 0.000 0.853 230 Q CB -0.395 28.330 28.738 -0.022 0.000 0.907 230 Q HN 0.640 nan 8.270 nan 0.000 0.418 231 E N -1.047 119.132 120.200 -0.036 0.000 2.065 231 E HA -0.291 4.059 4.350 -0.000 0.000 0.201 231 E C 1.701 178.298 176.600 -0.006 0.000 1.016 231 E CA 1.637 58.025 56.400 -0.020 0.000 0.818 231 E CB -0.371 29.306 29.700 -0.038 0.000 0.749 231 E HN 0.460 nan 8.360 nan 0.000 0.453 232 A N 0.588 123.372 122.820 -0.060 0.000 1.969 232 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 232 A C 2.209 179.787 177.584 -0.010 0.000 1.169 232 A CA 1.094 53.094 52.037 -0.061 0.000 0.635 232 A CB -0.512 18.398 19.000 -0.149 0.000 0.810 232 A HN 0.378 nan 8.150 nan 0.000 0.445 233 I N -0.057 120.495 120.570 -0.030 0.000 2.163 233 I HA -0.255 3.915 4.170 -0.000 0.000 0.243 233 I C 1.824 177.865 176.117 -0.126 0.000 1.085 233 I CA 1.672 62.942 61.300 -0.050 0.000 1.347 233 I CB -0.374 37.616 38.000 -0.017 0.000 1.044 233 I HN 0.303 nan 8.210 nan 0.000 0.408 234 D N 0.403 120.770 120.400 -0.055 0.000 2.117 234 D HA -0.209 4.431 4.640 -0.000 0.000 0.198 234 D C 1.946 178.219 176.300 -0.045 0.000 0.982 234 D CA 1.129 55.093 54.000 -0.059 0.000 0.828 234 D CB -0.486 40.298 40.800 -0.026 0.000 0.967 234 D HN 0.278 nan 8.370 nan 0.000 0.464 235 F N 1.652 121.523 119.950 -0.131 0.000 2.154 235 F HA -0.262 4.265 4.527 -0.000 0.000 0.301 235 F C 2.135 177.844 175.800 -0.152 0.000 1.087 235 F CA 1.668 59.600 58.000 -0.115 0.000 1.274 235 F CB 0.148 39.094 39.000 -0.090 0.000 1.009 235 F HN -0.062 nan 8.300 nan 0.000 0.485 236 A N -0.300 122.544 122.820 0.040 0.000 1.874 236 A HA -0.148 4.172 4.320 -0.000 0.000 0.214 236 A C 2.092 179.453 177.584 -0.372 0.000 1.189 236 A CA 1.153 53.081 52.037 -0.182 0.000 0.615 236 A CB -0.773 17.951 19.000 -0.459 0.000 0.830 236 A HN 0.424 nan 8.150 nan 0.000 0.443 237 Q N -0.062 119.467 119.800 -0.452 0.000 2.297 237 Q HA -0.198 4.142 4.340 -0.000 0.000 0.208 237 Q C 1.900 177.798 176.000 -0.171 0.000 0.981 237 Q CA 1.728 57.362 55.803 -0.282 0.000 0.876 237 Q CB -0.230 28.395 28.738 -0.188 0.000 0.921 237 Q HN 0.790 nan 8.270 nan 0.000 0.446 238 K N 1.030 121.308 120.400 -0.202 0.000 1.986 238 K HA -0.100 4.220 4.320 -0.000 0.000 0.215 238 K C 1.456 177.938 176.600 -0.195 0.000 1.033 238 K CA 0.900 57.064 56.287 -0.204 0.000 0.962 238 K CB -0.020 32.305 32.500 -0.291 0.000 0.755 238 K HN 0.020 nan 8.250 nan 0.000 0.444 239 E N 0.936 120.975 120.200 -0.269 0.000 2.510 239 E HA -0.144 4.206 4.350 -0.000 0.000 0.202 239 E C 1.606 178.156 176.600 -0.083 0.000 1.072 239 E CA 0.131 56.420 56.400 -0.186 0.000 0.883 239 E CB -0.158 29.407 29.700 -0.225 0.000 0.818 239 E HN 0.433 nan 8.360 nan 0.000 0.548 240 I N 0.527 121.056 120.570 -0.067 0.000 2.761 240 I HA -0.113 4.057 4.170 -0.000 0.000 0.261 240 I C 0.653 176.770 176.117 0.000 0.000 1.198 240 I CA 0.460 61.761 61.300 0.001 0.000 1.482 240 I CB 0.247 38.268 38.000 0.036 0.000 1.100 240 I HN 0.042 nan 8.210 nan 0.000 0.445 241 N N 0.000 118.685 118.700 -0.025 0.000 1.763 241 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 241 N CA 0.000 53.038 53.050 -0.019 0.000 0.885 241 N CB 0.000 38.473 38.487 -0.023 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667