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 1gt7_1_E DATA FIRST_RESID 1 DATA SEQUENCE MQNITQSWFV QGMIKATTDA WLKGWDERNG GNLTLRLDDA DIAPYHDNFH DATA SEQUENCE QQPRYIPLSQ PMPLLANTPF IVTGSGKFFR NVQLDPAANL GIVKVDSDGA DATA SEQUENCE GYHILWGLTN EAVPTSELPA HFLSHCERIK ATNGKDRVIM HCHATNLIAL DATA SEQUENCE TYVLENDTAV FTRQLWEGST ECLVVFPDGV GILPWMVPGT DEIGQATAQE DATA SEQUENCE MQKHSLVLWP FHGVFGSGPT LDETFGLIDT AEKSAQVLVK VYSMGGMKQT DATA SEQUENCE ISREELIALG KRFGVTPLAS ALAL 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 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.562 32.600 -0.063 0.000 1.302 2 Q N 3.011 122.816 119.800 0.008 0.000 2.330 2 Q HA 0.128 4.468 4.340 0.000 0.000 0.279 2 Q C -0.648 175.418 176.000 0.110 0.000 1.024 2 Q CA 0.090 55.924 55.803 0.051 0.000 0.900 2 Q CB 0.592 29.371 28.738 0.069 0.000 1.221 2 Q HN 0.755 nan 8.270 nan 0.000 0.396 3 N N 3.863 122.595 118.700 0.053 0.000 2.518 3 N HA -0.055 4.685 4.740 0.000 0.000 0.266 3 N C 0.981 176.425 175.510 -0.110 0.000 1.196 3 N CA 0.147 53.206 53.050 0.015 0.000 0.947 3 N CB 0.627 39.112 38.487 -0.003 0.000 1.098 3 N HN 0.854 nan 8.380 nan 0.000 0.450 4 I N 2.628 123.026 120.570 -0.286 0.000 2.399 4 I HA -0.318 3.852 4.170 0.000 0.000 0.254 4 I C 2.006 177.613 176.117 -0.850 0.000 1.146 4 I CA 1.527 62.289 61.300 -0.897 0.000 1.412 4 I CB -0.116 37.290 38.000 -0.989 0.000 1.076 4 I HN 0.746 nan 8.210 nan 0.000 0.432 5 T N -1.856 112.414 114.554 -0.474 0.000 2.929 5 T HA -0.181 4.170 4.350 0.000 0.000 0.271 5 T C 1.579 176.084 174.700 -0.324 0.000 1.085 5 T CA 0.886 62.792 62.100 -0.323 0.000 1.125 5 T CB -0.219 68.604 68.868 -0.075 0.000 0.874 5 T HN 0.366 nan 8.240 nan 0.000 0.494 6 Q N 1.838 121.456 119.800 -0.302 0.000 2.360 6 Q HA 0.240 4.580 4.340 0.000 0.000 0.202 6 Q C 1.198 177.029 176.000 -0.282 0.000 0.915 6 Q CA 0.145 55.820 55.803 -0.214 0.000 0.943 6 Q CB 0.180 28.860 28.738 -0.098 0.000 1.064 6 Q HN 0.819 nan 8.270 nan 0.000 0.511 7 S N 0.348 115.700 115.700 -0.581 0.000 2.576 7 S HA 0.019 4.489 4.470 0.000 0.000 0.272 7 S C 1.230 175.473 174.600 -0.596 0.000 1.352 7 S CA -0.636 57.115 58.200 -0.748 0.000 1.021 7 S CB 0.411 62.566 63.200 -1.742 0.000 0.887 7 S HN 0.565 nan 8.310 nan 0.000 0.542 8 W N 2.498 123.568 121.300 -0.382 0.000 2.342 8 W HA -0.187 4.473 4.660 0.000 0.000 0.297 8 W C 1.396 177.808 176.519 -0.179 0.000 1.213 8 W CA 1.169 58.411 57.345 -0.173 0.000 1.251 8 W CB -1.130 28.334 29.460 0.006 0.000 1.136 8 W HN 0.822 nan 8.180 nan 0.000 0.526 9 F N 0.707 120.014 119.950 -1.071 0.000 2.234 9 F HA 0.045 4.572 4.527 0.000 0.000 0.296 9 F C 2.230 177.738 175.800 -0.487 0.000 1.089 9 F CA 0.986 58.340 58.000 -1.077 0.000 1.343 9 F CB -1.628 36.484 39.000 -1.481 0.000 1.040 9 F HN -0.249 nan 8.300 nan 0.000 0.498 10 V N 0.711 120.137 119.914 -0.814 0.000 2.358 10 V HA -0.203 3.917 4.120 0.000 0.000 0.246 10 V C 2.592 178.537 176.094 -0.249 0.000 1.047 10 V CA 1.688 63.745 62.300 -0.406 0.000 1.035 10 V CB -0.721 30.800 31.823 -0.504 0.000 0.658 10 V HN 0.348 nan 8.190 nan 0.000 0.452 11 Q N 0.324 119.967 119.800 -0.262 0.000 2.124 11 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 11 Q C 2.389 178.357 176.000 -0.053 0.000 0.977 11 Q CA 1.852 57.581 55.803 -0.124 0.000 0.850 11 Q CB -0.771 27.913 28.738 -0.091 0.000 0.901 11 Q HN 0.682 nan 8.270 nan 0.000 0.429 12 G N 0.341 109.136 108.800 -0.008 0.000 2.408 12 G HA2 -0.192 3.768 3.960 0.000 0.000 0.217 12 G HA3 -0.192 3.768 3.960 0.000 0.000 0.217 12 G C 1.460 176.369 174.900 0.016 0.000 1.150 12 G CA 0.445 45.584 45.100 0.065 0.000 0.776 12 G HN 0.163 nan 8.290 nan 0.000 0.542 13 M N 0.332 119.921 119.600 -0.018 0.000 2.117 13 M HA 0.068 4.548 4.480 0.000 0.000 0.262 13 M C 2.619 178.872 176.300 -0.078 0.000 1.065 13 M CA 0.940 56.218 55.300 -0.036 0.000 1.114 13 M CB -0.850 31.735 32.600 -0.025 0.000 1.361 13 M HN 0.232 nan 8.290 nan 0.000 0.408 14 I N -0.042 120.486 120.570 -0.070 0.000 2.179 14 I HA -0.336 3.834 4.170 0.000 0.000 0.242 14 I C 2.647 178.723 176.117 -0.068 0.000 1.088 14 I CA 1.339 62.596 61.300 -0.070 0.000 1.357 14 I CB -0.480 37.486 38.000 -0.058 0.000 1.051 14 I HN 0.332 nan 8.210 nan 0.000 0.409 15 K N 1.235 121.597 120.400 -0.063 0.000 2.026 15 K HA -0.203 4.117 4.320 0.000 0.000 0.208 15 K C 2.220 178.750 176.600 -0.117 0.000 1.048 15 K CA 1.646 57.885 56.287 -0.080 0.000 0.929 15 K CB -0.128 32.327 32.500 -0.075 0.000 0.713 15 K HN 0.292 nan 8.250 nan 0.000 0.439 16 A N 0.780 123.543 122.820 -0.095 0.000 1.873 16 A HA -0.152 4.168 4.320 0.000 0.000 0.215 16 A C 2.210 179.802 177.584 0.012 0.000 1.186 16 A CA 2.355 54.357 52.037 -0.059 0.000 0.616 16 A CB -1.206 17.829 19.000 0.059 0.000 0.823 16 A HN 0.647 nan 8.150 nan 0.000 0.442 17 T N -3.085 111.376 114.554 -0.155 0.000 2.867 17 T HA -0.115 4.235 4.350 0.000 0.000 0.268 17 T C 1.756 176.484 174.700 0.047 0.000 1.057 17 T CA 2.002 63.894 62.100 -0.347 0.000 1.136 17 T CB -0.919 67.480 68.868 -0.783 0.000 0.874 17 T HN 0.335 nan 8.240 nan 0.000 0.466 18 T N 1.888 116.466 114.554 0.040 0.000 2.812 18 T HA -0.055 4.295 4.350 0.000 0.000 0.264 18 T C 1.668 176.463 174.700 0.159 0.000 1.042 18 T CA 1.287 63.470 62.100 0.138 0.000 1.140 18 T CB -0.490 68.414 68.868 0.060 0.000 0.870 18 T HN 0.371 nan 8.240 nan 0.000 0.445 19 D N 1.485 121.907 120.400 0.036 0.000 2.117 19 D HA 0.011 4.651 4.640 0.000 0.000 0.197 19 D C 2.337 178.698 176.300 0.101 0.000 0.987 19 D CA 1.174 55.154 54.000 -0.033 0.000 0.829 19 D CB -0.441 40.137 40.800 -0.370 0.000 0.961 19 D HN 0.394 nan 8.370 nan 0.000 0.460 20 A N 0.955 123.975 122.820 0.332 0.000 1.930 20 A HA -0.157 4.163 4.320 0.000 0.000 0.217 20 A C 2.137 179.806 177.584 0.141 0.000 1.175 20 A CA 1.194 53.421 52.037 0.317 0.000 0.627 20 A CB -1.151 18.270 19.000 0.701 0.000 0.815 20 A HN 0.513 nan 8.150 nan 0.000 0.443 21 W N 0.848 122.235 121.300 0.145 0.000 2.354 21 W HA -0.182 4.478 4.660 0.000 0.000 0.315 21 W C 1.480 177.973 176.519 -0.043 0.000 1.206 21 W CA 1.710 59.100 57.345 0.076 0.000 1.290 21 W CB -0.517 29.017 29.460 0.123 0.000 1.152 21 W HN 0.283 nan 8.180 nan 0.000 0.489 22 L N 1.290 122.331 121.223 -0.303 0.000 2.191 22 L HA -0.231 4.109 4.340 0.000 0.000 0.212 22 L C 2.592 179.177 176.870 -0.476 0.000 1.103 22 L CA 1.191 55.774 54.840 -0.427 0.000 0.769 22 L CB -0.780 41.184 42.059 -0.159 0.000 0.908 22 L HN -0.160 nan 8.230 nan 0.000 0.438 23 K N 0.211 120.273 120.400 -0.562 0.000 2.365 23 K HA 0.018 4.338 4.320 0.000 0.000 0.199 23 K C 1.368 177.577 176.600 -0.652 0.000 1.045 23 K CA 0.932 56.735 56.287 -0.806 0.000 0.962 23 K CB -0.167 31.219 32.500 -1.857 0.000 0.759 23 K HN 0.421 nan 8.250 nan 0.000 0.469 24 G N 0.488 108.966 108.800 -0.536 0.000 2.132 24 G HA2 -0.159 3.801 3.960 0.000 0.000 0.228 24 G HA3 -0.159 3.801 3.960 0.000 0.000 0.228 24 G C 0.223 175.129 174.900 0.010 0.000 1.000 24 G CA 0.101 45.014 45.100 -0.310 0.000 0.693 24 G HN 0.212 nan 8.290 nan 0.000 0.515 25 W N 0.538 121.771 121.300 -0.112 0.000 3.211 25 W HA 0.382 5.042 4.660 0.000 0.000 0.292 25 W C 0.390 176.806 176.519 -0.171 0.000 1.268 25 W CA -0.062 57.222 57.345 -0.101 0.000 1.702 25 W CB 0.257 29.653 29.460 -0.107 0.000 1.092 25 W HN 0.287 nan 8.180 nan 0.000 0.643 26 D N 1.650 122.072 120.400 0.037 0.000 2.772 26 D HA -0.010 4.630 4.640 0.000 0.000 0.326 26 D C 0.255 176.551 176.300 -0.007 0.000 1.207 26 D CA 0.070 53.965 54.000 -0.175 0.000 0.777 26 D CB 0.963 41.544 40.800 -0.365 0.000 1.169 26 D HN 0.074 nan 8.370 nan 0.000 0.506 27 E N 1.026 121.230 120.200 0.006 0.000 2.418 27 E HA 0.061 4.411 4.350 0.000 0.000 0.261 27 E C 0.850 177.335 176.600 -0.193 0.000 1.070 27 E CA -0.088 56.338 56.400 0.044 0.000 0.931 27 E CB 1.821 31.544 29.700 0.038 0.000 0.954 27 E HN 0.253 nan 8.360 nan 0.000 0.439 28 R N 1.346 121.587 120.500 -0.432 0.000 3.772 28 R HA -0.304 4.036 4.340 0.000 0.000 0.480 28 R C 1.001 176.683 176.300 -1.032 0.000 0.241 28 R CA 2.380 57.873 56.100 -1.012 0.000 1.508 28 R CB -1.337 28.706 30.300 -0.428 0.000 0.956 28 R HN 0.955 nan 8.270 nan 0.000 0.583 29 N N 0.916 119.324 118.700 -0.488 0.000 2.238 29 N HA 0.087 4.827 4.740 0.000 0.000 0.222 29 N C 0.135 175.516 175.510 -0.215 0.000 1.133 29 N CA 0.590 53.529 53.050 -0.185 0.000 0.854 29 N CB 0.660 39.185 38.487 0.063 0.000 1.041 29 N HN 0.540 nan 8.380 nan 0.000 0.510 30 G N 0.111 108.705 108.800 -0.343 0.000 2.272 30 G HA2 0.414 4.374 3.960 0.000 0.000 0.247 30 G HA3 0.414 4.374 3.960 0.000 0.000 0.247 30 G C 0.609 174.946 174.900 -0.938 0.000 1.272 30 G CA 0.526 45.244 45.100 -0.637 0.000 0.921 30 G HN 0.592 nan 8.290 nan 0.000 0.495 31 G N 1.798 110.094 108.800 -0.840 0.000 2.663 31 G HA2 0.312 4.272 3.960 0.000 0.000 0.686 31 G HA3 0.312 4.272 3.960 0.000 0.000 0.686 31 G C -0.723 174.079 174.900 -0.163 0.000 1.288 31 G CA -0.261 44.399 45.100 -0.734 0.000 0.836 31 G HN 2.000 nan 8.290 nan 0.000 0.584 32 N N -1.352 117.443 118.700 0.158 0.000 2.815 32 N HA 0.690 5.430 4.740 0.000 0.000 0.253 32 N C -1.272 174.428 175.510 0.318 0.000 1.202 32 N CA -0.926 52.307 53.050 0.305 0.000 0.925 32 N CB 1.780 40.371 38.487 0.173 0.000 1.622 32 N HN 0.925 nan 8.380 nan 0.000 0.497 33 L N 0.611 121.939 121.223 0.174 0.000 2.431 33 L HA 0.832 5.172 4.340 0.000 0.000 0.266 33 L C -1.221 175.692 176.870 0.073 0.000 0.978 33 L CA -0.454 54.498 54.840 0.186 0.000 0.822 33 L CB 2.229 44.354 42.059 0.110 0.000 1.310 33 L HN 1.018 nan 8.230 nan 0.000 0.409 34 T N 1.782 116.476 114.554 0.232 0.000 2.921 34 T HA 0.592 4.942 4.350 0.000 0.000 0.297 34 T C -1.171 173.816 174.700 0.477 0.000 1.013 34 T CA -0.650 61.622 62.100 0.286 0.000 0.990 34 T CB 1.924 70.960 68.868 0.280 0.000 1.023 34 T HN 0.408 nan 8.240 nan 0.000 0.447 35 L N 2.191 123.641 121.223 0.377 0.000 2.376 35 L HA 0.678 5.018 4.340 0.000 0.000 0.275 35 L C -0.013 176.974 176.870 0.195 0.000 0.987 35 L CA -0.842 54.190 54.840 0.319 0.000 0.828 35 L CB 1.839 44.022 42.059 0.206 0.000 1.249 35 L HN 0.882 nan 8.230 nan 0.000 0.409 36 R N 4.483 125.013 120.500 0.050 0.000 2.442 36 R HA 0.574 4.915 4.340 0.000 0.000 0.291 36 R C -1.124 174.996 176.300 -0.299 0.000 1.069 36 R CA -0.097 55.705 56.100 -0.498 0.000 1.022 36 R CB 0.422 30.424 30.300 -0.495 0.000 0.976 36 R HN 0.829 nan 8.270 nan 0.000 0.443 37 L N 2.050 123.028 121.223 -0.409 0.000 2.267 37 L HA 0.514 4.854 4.340 0.000 0.000 0.264 37 L C -0.362 176.381 176.870 -0.211 0.000 1.021 37 L CA -1.207 53.483 54.840 -0.250 0.000 0.861 37 L CB 1.712 43.531 42.059 -0.400 0.000 1.443 37 L HN 0.627 nan 8.230 nan 0.000 0.475 38 D N -1.093 119.242 120.400 -0.108 0.000 2.392 38 D HA 0.166 4.806 4.640 0.000 0.000 0.246 38 D C 0.100 176.372 176.300 -0.045 0.000 1.013 38 D CA -0.463 53.498 54.000 -0.064 0.000 0.993 38 D CB 1.464 42.269 40.800 0.008 0.000 1.219 38 D HN 0.379 nan 8.370 nan 0.000 0.538 39 D N 0.294 120.689 120.400 -0.009 0.000 2.144 39 D HA -0.116 4.524 4.640 0.000 0.000 0.199 39 D C 1.704 178.048 176.300 0.074 0.000 0.984 39 D CA 0.993 55.014 54.000 0.035 0.000 0.834 39 D CB 0.059 40.885 40.800 0.042 0.000 0.955 39 D HN 0.406 nan 8.370 nan 0.000 0.465 40 A N 1.504 124.366 122.820 0.070 0.000 1.908 40 A HA -0.205 4.115 4.320 0.000 0.000 0.218 40 A C 1.834 179.515 177.584 0.162 0.000 1.181 40 A CA 1.674 53.770 52.037 0.098 0.000 0.627 40 A CB -0.369 18.679 19.000 0.081 0.000 0.818 40 A HN 0.068 nan 8.150 nan 0.000 0.445 41 D N 0.211 120.716 120.400 0.175 0.000 2.123 41 D HA -0.176 4.464 4.640 0.000 0.000 0.196 41 D C 1.818 178.283 176.300 0.274 0.000 0.992 41 D CA 1.980 56.141 54.000 0.268 0.000 0.833 41 D CB -0.372 40.462 40.800 0.056 0.000 0.954 41 D HN 0.770 nan 8.370 nan 0.000 0.455 42 I N -2.604 118.055 120.570 0.149 0.000 3.860 42 I HA 0.292 4.462 4.170 0.000 0.000 0.319 42 I C 2.150 178.491 176.117 0.374 0.000 1.279 42 I CA 0.023 61.514 61.300 0.319 0.000 1.220 42 I CB 0.072 38.197 38.000 0.208 0.000 1.027 42 I HN -0.223 nan 8.210 nan 0.000 0.428 43 A N 2.844 125.822 122.820 0.264 0.000 1.903 43 A HA -0.109 4.211 4.320 0.000 0.000 0.219 43 A C 0.288 177.909 177.584 0.061 0.000 1.191 43 A CA 2.094 54.252 52.037 0.202 0.000 0.638 43 A CB -2.120 16.937 19.000 0.095 0.000 0.823 43 A HN 0.433 nan 8.150 nan 0.000 0.451 44 P HA -0.098 nan 4.420 nan 0.000 0.225 44 P C 0.087 177.064 177.300 -0.537 0.000 1.148 44 P CA 0.941 63.805 63.100 -0.394 0.000 0.779 44 P CB -0.158 31.151 31.700 -0.653 0.000 0.780 45 Y N -3.112 117.143 120.300 -0.075 0.000 2.658 45 Y HA 0.142 4.692 4.550 0.000 0.000 0.276 45 Y C 1.747 177.224 175.900 -0.705 0.000 1.167 45 Y CA -0.247 57.689 58.100 -0.273 0.000 1.230 45 Y CB -0.743 37.602 38.460 -0.193 0.000 1.144 45 Y HN 0.022 nan 8.280 nan 0.000 0.529 46 H N -0.027 118.620 119.070 -0.705 0.000 2.426 46 H HA -0.171 4.386 4.556 0.000 0.000 0.298 46 H C 1.392 176.443 175.328 -0.462 0.000 1.107 46 H CA 1.864 57.412 56.048 -0.833 0.000 1.298 46 H CB -0.062 29.506 29.762 -0.322 0.000 1.377 46 H HN 0.313 nan 8.280 nan 0.000 0.519 47 D N -0.254 120.056 120.400 -0.149 0.000 2.265 47 D HA -0.118 4.523 4.640 0.000 0.000 0.208 47 D C 0.920 177.207 176.300 -0.022 0.000 0.977 47 D CA 1.063 55.033 54.000 -0.051 0.000 0.871 47 D CB -0.347 40.439 40.800 -0.023 0.000 0.925 47 D HN 0.544 nan 8.370 nan 0.000 0.485 48 N N -0.895 117.753 118.700 -0.086 0.000 2.280 48 N HA 0.030 4.770 4.740 0.000 0.000 0.192 48 N C -0.451 175.248 175.510 0.315 0.000 1.109 48 N CA -0.304 52.806 53.050 0.101 0.000 0.855 48 N CB 0.329 38.859 38.487 0.071 0.000 0.974 48 N HN -0.058 nan 8.380 nan 0.000 0.482 49 F N 1.732 121.713 119.950 0.051 0.000 2.467 49 F HA 0.157 4.684 4.527 0.000 0.000 0.362 49 F C 1.129 176.963 175.800 0.056 0.000 1.090 49 F CA -1.304 56.708 58.000 0.020 0.000 1.202 49 F CB -0.424 38.538 39.000 -0.062 0.000 1.113 49 F HN 0.055 nan 8.300 nan 0.000 0.541 50 H N 2.792 122.041 119.070 0.299 0.000 3.016 50 H HA -0.032 4.524 4.556 0.000 0.000 0.345 50 H C 1.181 176.597 175.328 0.147 0.000 1.066 50 H CA -0.045 56.104 56.048 0.169 0.000 1.390 50 H CB 0.867 30.691 29.762 0.102 0.000 1.344 50 H HN 0.451 nan 8.280 nan 0.000 0.605 51 Q N 1.724 121.676 119.800 0.253 0.000 2.084 51 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 51 Q C 0.624 176.702 176.000 0.129 0.000 0.978 51 Q CA 1.244 57.145 55.803 0.163 0.000 0.844 51 Q CB 0.001 28.812 28.738 0.121 0.000 0.898 51 Q HN 0.671 nan 8.270 nan 0.000 0.426 52 Q N 0.597 120.468 119.800 0.118 0.000 2.824 52 Q HA 0.345 4.685 4.340 0.000 0.000 0.371 52 Q C -2.482 173.581 176.000 0.105 0.000 1.071 52 Q CA -2.359 53.496 55.803 0.086 0.000 1.064 52 Q CB -0.275 28.493 28.738 0.051 0.000 1.332 52 Q HN -0.063 nan 8.270 nan 0.000 0.445 53 P HA -0.093 nan 4.420 nan 0.000 0.257 53 P C -0.296 177.150 177.300 0.245 0.000 1.162 53 P CA 0.427 63.648 63.100 0.202 0.000 0.762 53 P CB 0.411 32.216 31.700 0.174 0.000 0.753 54 R N 2.390 122.981 120.500 0.152 0.000 2.570 54 R HA 0.127 4.467 4.340 0.000 0.000 0.277 54 R C -0.009 176.357 176.300 0.109 0.000 1.039 54 R CA 0.156 56.317 56.100 0.101 0.000 1.065 54 R CB 0.028 30.338 30.300 0.017 0.000 0.964 54 R HN 0.476 nan 8.270 nan 0.000 0.428 55 Y N 3.796 124.041 120.300 -0.092 0.000 2.341 55 Y HA 0.490 5.040 4.550 0.000 0.000 0.337 55 Y C -0.730 174.964 175.900 -0.344 0.000 1.014 55 Y CA -0.818 57.086 58.100 -0.326 0.000 1.111 55 Y CB 0.857 39.112 38.460 -0.342 0.000 1.194 55 Y HN 0.412 nan 8.280 nan 0.000 0.462 56 I N 8.901 128.690 120.570 -1.302 0.000 2.534 56 I HA 0.344 4.514 4.170 0.000 0.000 0.288 56 I C -2.516 172.823 176.117 -1.296 0.000 1.077 56 I CA -2.333 58.337 61.300 -1.050 0.000 1.051 56 I CB 2.453 39.955 38.000 -0.829 0.000 1.234 56 I HN 0.481 nan 8.210 nan 0.000 0.425 57 P HA 0.103 nan 4.420 nan 0.000 0.271 57 P C -0.714 176.440 177.300 -0.245 0.000 1.216 57 P CA -0.430 62.437 63.100 -0.388 0.000 0.776 57 P CB 1.117 32.753 31.700 -0.107 0.000 0.881 58 L N 3.011 124.174 121.223 -0.099 0.000 2.417 58 L HA 0.026 4.366 4.340 0.000 0.000 0.268 58 L C 2.078 178.967 176.870 0.032 0.000 1.158 58 L CA 0.738 55.609 54.840 0.053 0.000 0.819 58 L CB 0.093 42.236 42.059 0.139 0.000 1.112 58 L HN 0.539 nan 8.230 nan 0.000 0.458 59 S N 2.226 117.951 115.700 0.041 0.000 2.392 59 S HA -0.201 4.270 4.470 0.000 0.000 0.232 59 S C 0.467 175.083 174.600 0.027 0.000 1.041 59 S CA 1.376 59.590 58.200 0.022 0.000 1.026 59 S CB -0.369 62.843 63.200 0.020 0.000 0.845 59 S HN 0.747 nan 8.310 nan 0.000 0.465 60 Q N -0.030 119.798 119.800 0.047 0.000 2.426 60 Q HA 0.566 4.907 4.340 0.000 0.000 0.278 60 Q C -3.548 172.490 176.000 0.064 0.000 1.007 60 Q CA -2.326 53.504 55.803 0.046 0.000 0.850 60 Q CB 1.208 29.967 28.738 0.036 0.000 1.427 60 Q HN -0.022 nan 8.270 nan 0.000 0.391 61 P HA -0.003 nan 4.420 nan 0.000 0.264 61 P C -0.920 176.420 177.300 0.068 0.000 1.179 61 P CA 0.577 63.715 63.100 0.064 0.000 0.763 61 P CB 0.279 32.009 31.700 0.050 0.000 0.806 62 M N 4.534 124.178 119.600 0.074 0.000 2.850 62 M HA 0.167 4.648 4.480 0.000 0.000 0.288 62 M C -1.745 174.585 176.300 0.051 0.000 1.450 62 M CA -1.326 54.013 55.300 0.066 0.000 0.555 62 M CB 2.120 34.768 32.600 0.081 0.000 1.507 62 M HN 0.233 nan 8.290 nan 0.000 0.415 63 P HA -0.185 nan 4.420 nan 0.000 0.218 63 P C 1.283 178.602 177.300 0.033 0.000 1.146 63 P CA 1.058 64.182 63.100 0.040 0.000 0.813 63 P CB 0.295 32.017 31.700 0.036 0.000 0.778 64 L N -0.934 120.309 121.223 0.032 0.000 2.353 64 L HA -0.037 4.304 4.340 0.000 0.000 0.220 64 L C 1.971 178.854 176.870 0.021 0.000 1.133 64 L CA 1.506 56.362 54.840 0.028 0.000 0.798 64 L CB -0.827 41.252 42.059 0.034 0.000 0.922 64 L HN -0.132 nan 8.230 nan 0.000 0.445 65 L N -0.133 121.100 121.223 0.016 0.000 2.700 65 L HA 0.356 4.696 4.340 0.000 0.000 0.234 65 L C 1.042 177.916 176.870 0.007 0.000 1.156 65 L CA -0.250 54.590 54.840 -0.001 0.000 0.946 65 L CB -0.543 41.488 42.059 -0.046 0.000 1.216 65 L HN 0.200 nan 8.230 nan 0.000 0.493 66 A N 0.586 123.419 122.820 0.023 0.000 2.540 66 A HA 0.040 4.360 4.320 0.000 0.000 0.239 66 A C 0.985 178.586 177.584 0.028 0.000 1.061 66 A CA 0.185 52.245 52.037 0.039 0.000 0.758 66 A CB -0.087 18.938 19.000 0.041 0.000 0.991 66 A HN 0.637 nan 8.150 nan 0.000 0.502 67 N N -0.163 118.566 118.700 0.049 0.000 2.753 67 N HA -0.138 4.602 4.740 0.000 0.000 0.251 67 N C -0.272 175.234 175.510 -0.006 0.000 1.097 67 N CA 1.750 54.822 53.050 0.037 0.000 0.786 67 N CB -1.677 36.827 38.487 0.028 0.000 1.137 67 N HN 0.733 nan 8.380 nan 0.000 0.566 68 T N 2.308 116.844 114.554 -0.030 0.000 2.767 68 T HA 0.407 4.757 4.350 0.000 0.000 0.288 68 T C -2.245 172.365 174.700 -0.149 0.000 0.963 68 T CA -0.992 61.019 62.100 -0.149 0.000 1.019 68 T CB 2.493 71.215 68.868 -0.243 0.000 0.923 68 T HN 0.013 nan 8.240 nan 0.000 0.468 69 P HA 0.609 nan 4.420 nan 0.000 0.286 69 P C -1.240 175.868 177.300 -0.320 0.000 1.261 69 P CA -0.617 62.387 63.100 -0.161 0.000 0.821 69 P CB 0.790 32.391 31.700 -0.165 0.000 1.013 70 F N 0.751 120.621 119.950 -0.134 0.000 2.626 70 F HA 0.519 5.046 4.527 0.000 0.000 0.311 70 F C 0.078 175.827 175.800 -0.085 0.000 1.088 70 F CA -0.996 56.935 58.000 -0.115 0.000 0.949 70 F CB 1.862 40.836 39.000 -0.043 0.000 1.322 70 F HN 0.139 nan 8.300 nan 0.000 0.461 71 I N 3.726 124.377 120.570 0.135 0.000 2.378 71 I HA 0.736 4.906 4.170 0.000 0.000 0.291 71 I C -1.264 174.926 176.117 0.122 0.000 0.992 71 I CA -0.738 60.631 61.300 0.115 0.000 1.154 71 I CB 0.931 38.990 38.000 0.098 0.000 1.315 71 I HN 0.481 nan 8.210 nan 0.000 0.448 72 V N 2.898 122.855 119.914 0.071 0.000 3.040 72 V HA 0.703 4.823 4.120 0.000 0.000 0.312 72 V C -0.054 176.029 176.094 -0.018 0.000 1.115 72 V CA -0.386 61.907 62.300 -0.011 0.000 0.998 72 V CB 1.529 33.278 31.823 -0.123 0.000 1.042 72 V HN 0.786 nan 8.190 nan 0.000 0.433 73 T N 0.501 115.030 114.554 -0.041 0.000 2.899 73 T HA 0.711 5.061 4.350 0.000 0.000 0.284 73 T C 0.497 175.192 174.700 -0.009 0.000 1.004 73 T CA 0.131 62.233 62.100 0.004 0.000 1.043 73 T CB 1.087 70.003 68.868 0.079 0.000 1.013 73 T HN 1.600 nan 8.240 nan 0.000 0.518 74 G N 0.257 109.067 108.800 0.017 0.000 2.451 74 G HA2 0.444 4.404 3.960 0.000 0.000 0.303 74 G HA3 0.444 4.404 3.960 0.000 0.000 0.303 74 G C -0.111 174.813 174.900 0.040 0.000 1.166 74 G CA -0.795 44.309 45.100 0.006 0.000 0.884 74 G HN 0.878 nan 8.290 nan 0.000 0.514 75 S N -0.356 115.359 115.700 0.026 0.000 2.525 75 S HA 0.405 4.875 4.470 0.000 0.000 0.285 75 S C 1.634 176.277 174.600 0.073 0.000 1.283 75 S CA 1.081 59.310 58.200 0.049 0.000 1.072 75 S CB -0.038 63.181 63.200 0.032 0.000 0.867 75 S HN 2.182 nan 8.310 nan 0.000 0.492 76 G N 3.991 112.855 108.800 0.107 0.000 2.184 76 G HA2 -0.204 3.756 3.960 0.000 0.000 0.264 76 G HA3 -0.204 3.756 3.960 0.000 0.000 0.264 76 G C -0.018 175.013 174.900 0.218 0.000 0.975 76 G CA 0.292 45.479 45.100 0.145 0.000 0.642 76 G HN 0.652 nan 8.290 nan 0.000 0.536 77 K N 0.034 120.550 120.400 0.193 0.000 2.144 77 K HA 0.597 4.917 4.320 0.000 0.000 0.270 77 K C -0.034 176.819 176.600 0.422 0.000 1.005 77 K CA -0.912 55.515 56.287 0.233 0.000 0.932 77 K CB 0.442 33.018 32.500 0.126 0.000 1.021 77 K HN 0.019 nan 8.250 nan 0.000 0.462 78 F N 2.190 122.166 119.950 0.043 0.000 2.420 78 F HA 0.147 4.674 4.527 0.000 0.000 0.352 78 F C 1.494 177.382 175.800 0.146 0.000 1.108 78 F CA -1.187 56.839 58.000 0.043 0.000 1.162 78 F CB -0.035 38.922 39.000 -0.071 0.000 1.118 78 F HN 0.382 nan 8.300 nan 0.000 0.510 79 F N 1.707 121.704 119.950 0.077 0.000 2.154 79 F HA -0.183 4.344 4.527 0.000 0.000 0.301 79 F C 2.485 178.266 175.800 -0.031 0.000 1.087 79 F CA 1.235 59.272 58.000 0.062 0.000 1.274 79 F CB -0.490 38.590 39.000 0.133 0.000 1.009 79 F HN 0.461 nan 8.300 nan 0.000 0.485 80 R N 0.783 121.254 120.500 -0.048 0.000 2.159 80 R HA -0.165 4.175 4.340 0.000 0.000 0.237 80 R C 1.214 177.350 176.300 -0.273 0.000 1.131 80 R CA 1.266 57.019 56.100 -0.579 0.000 0.982 80 R CB -0.489 28.991 30.300 -1.366 0.000 0.868 80 R HN 0.281 nan 8.270 nan 0.000 0.453 81 N N -0.234 118.412 118.700 -0.091 0.000 2.299 81 N HA -0.024 4.716 4.740 0.000 0.000 0.187 81 N C 1.621 177.100 175.510 -0.052 0.000 1.099 81 N CA 0.269 53.269 53.050 -0.082 0.000 0.867 81 N CB 0.260 38.692 38.487 -0.092 0.000 0.974 81 N HN -0.021 nan 8.380 nan 0.000 0.477 82 V N 2.402 122.298 119.914 -0.031 0.000 2.332 82 V HA -0.280 3.840 4.120 0.000 0.000 0.248 82 V C 2.612 178.684 176.094 -0.037 0.000 1.055 82 V CA 1.940 64.218 62.300 -0.037 0.000 1.038 82 V CB -0.678 31.101 31.823 -0.074 0.000 0.651 82 V HN 0.490 nan 8.190 nan 0.000 0.450 83 Q N -0.668 119.106 119.800 -0.043 0.000 2.224 83 Q HA -0.169 4.172 4.340 0.000 0.000 0.203 83 Q C 2.009 177.990 176.000 -0.031 0.000 0.970 83 Q CA 1.454 57.236 55.803 -0.034 0.000 0.865 83 Q CB -0.289 28.432 28.738 -0.027 0.000 0.922 83 Q HN 0.463 nan 8.270 nan 0.000 0.445 84 L N 0.660 121.859 121.223 -0.041 0.000 2.270 84 L HA 0.151 4.491 4.340 0.000 0.000 0.210 84 L C 0.065 176.916 176.870 -0.031 0.000 1.104 84 L CA 1.188 56.005 54.840 -0.040 0.000 0.804 84 L CB 0.331 42.355 42.059 -0.058 0.000 0.937 84 L HN 0.259 nan 8.230 nan 0.000 0.450 85 D N -2.243 118.139 120.400 -0.029 0.000 2.826 85 D HA 0.124 4.764 4.640 0.000 0.000 0.239 85 D C -2.104 174.188 176.300 -0.013 0.000 1.329 85 D CA -1.014 52.972 54.000 -0.022 0.000 0.854 85 D CB 1.058 41.831 40.800 -0.045 0.000 1.494 85 D HN -0.136 nan 8.370 nan 0.000 0.540 86 P HA -0.133 nan 4.420 nan 0.000 0.215 86 P C 1.288 178.610 177.300 0.036 0.000 1.157 86 P CA 1.631 64.783 63.100 0.086 0.000 0.874 86 P CB 0.283 32.085 31.700 0.170 0.000 0.790 87 A N -0.408 122.389 122.820 -0.039 0.000 2.019 87 A HA -0.030 4.290 4.320 0.000 0.000 0.219 87 A C 2.254 179.640 177.584 -0.331 0.000 1.164 87 A CA 1.846 53.616 52.037 -0.445 0.000 0.644 87 A CB -1.416 17.370 19.000 -0.356 0.000 0.805 87 A HN 0.225 nan 8.150 nan 0.000 0.449 88 A N -0.689 122.032 122.820 -0.166 0.000 2.072 88 A HA 0.005 4.325 4.320 0.000 0.000 0.216 88 A C 1.687 179.206 177.584 -0.108 0.000 1.156 88 A CA 1.162 53.120 52.037 -0.131 0.000 0.701 88 A CB -0.167 18.775 19.000 -0.096 0.000 0.816 88 A HN 0.534 nan 8.150 nan 0.000 0.458 89 N N -1.206 117.441 118.700 -0.088 0.000 2.210 89 N HA 0.284 5.024 4.740 0.000 0.000 0.203 89 N C -0.108 175.385 175.510 -0.029 0.000 1.175 89 N CA 0.194 53.221 53.050 -0.039 0.000 0.894 89 N CB 0.776 39.257 38.487 -0.011 0.000 1.041 89 N HN 0.325 nan 8.380 nan 0.000 0.506 90 L N -0.533 120.658 121.223 -0.053 0.000 2.279 90 L HA 0.783 5.123 4.340 0.000 0.000 0.262 90 L C 0.106 176.948 176.870 -0.046 0.000 1.019 90 L CA -1.030 53.817 54.840 0.011 0.000 0.823 90 L CB 2.237 44.384 42.059 0.146 0.000 1.358 90 L HN -0.114 nan 8.230 nan 0.000 0.432 91 G N 0.381 109.221 108.800 0.068 0.000 2.720 91 G HA2 0.654 4.614 3.960 0.000 0.000 0.295 91 G HA3 0.654 4.614 3.960 0.000 0.000 0.295 91 G C -1.788 173.246 174.900 0.224 0.000 1.437 91 G CA -0.428 44.714 45.100 0.071 0.000 0.886 91 G HN 0.351 nan 8.290 nan 0.000 0.509 92 I N 1.451 122.205 120.570 0.306 0.000 2.330 92 I HA 0.455 4.625 4.170 0.000 0.000 0.289 92 I C 0.245 176.418 176.117 0.092 0.000 1.001 92 I CA -0.966 60.449 61.300 0.192 0.000 1.193 92 I CB 1.770 39.871 38.000 0.169 0.000 1.345 92 I HN 0.419 nan 8.210 nan 0.000 0.461 93 V N 3.370 123.327 119.914 0.072 0.000 2.815 93 V HA 0.650 4.770 4.120 0.000 0.000 0.314 93 V C -0.668 175.502 176.094 0.126 0.000 1.064 93 V CA -0.772 61.578 62.300 0.083 0.000 0.952 93 V CB 1.901 33.659 31.823 -0.108 0.000 1.020 93 V HN 0.731 nan 8.190 nan 0.000 0.439 94 K N 2.738 123.246 120.400 0.180 0.000 2.471 94 K HA 0.664 4.984 4.320 0.000 0.000 0.252 94 K C -1.306 175.446 176.600 0.253 0.000 0.938 94 K CA -0.691 55.694 56.287 0.164 0.000 0.796 94 K CB 2.277 34.833 32.500 0.094 0.000 1.161 94 K HN 0.759 nan 8.250 nan 0.000 0.425 95 V N 4.180 124.220 119.914 0.211 0.000 2.572 95 V HA -0.034 4.086 4.120 0.000 0.000 0.291 95 V C 0.336 176.548 176.094 0.196 0.000 1.039 95 V CA -0.385 62.043 62.300 0.213 0.000 1.055 95 V CB 0.649 32.545 31.823 0.121 0.000 0.969 95 V HN 0.898 nan 8.190 nan 0.000 0.482 96 D N 3.452 123.992 120.400 0.234 0.000 2.363 96 D HA 0.007 4.647 4.640 0.000 0.000 0.240 96 D C 1.408 177.795 176.300 0.145 0.000 1.236 96 D CA 0.215 54.353 54.000 0.229 0.000 0.927 96 D CB 0.434 41.408 40.800 0.290 0.000 1.150 96 D HN 0.515 nan 8.370 nan 0.000 0.458 97 S N -0.470 115.301 115.700 0.118 0.000 2.420 97 S HA -0.270 4.200 4.470 0.000 0.000 0.237 97 S C 0.719 175.359 174.600 0.068 0.000 1.023 97 S CA 1.331 59.578 58.200 0.078 0.000 0.991 97 S CB -0.688 62.549 63.200 0.063 0.000 0.792 97 S HN 0.735 nan 8.310 nan 0.000 0.488 98 D N -0.963 119.484 120.400 0.078 0.000 2.501 98 D HA 0.415 5.055 4.640 0.000 0.000 0.224 98 D C 1.048 177.392 176.300 0.073 0.000 1.202 98 D CA 0.073 54.111 54.000 0.064 0.000 0.829 98 D CB -0.299 40.532 40.800 0.052 0.000 1.023 98 D HN 0.387 nan 8.370 nan 0.000 0.499 99 G N -0.158 108.695 108.800 0.088 0.000 2.179 99 G HA2 -0.291 3.669 3.960 0.000 0.000 0.257 99 G HA3 -0.291 3.669 3.960 0.000 0.000 0.257 99 G C 1.084 176.047 174.900 0.104 0.000 1.010 99 G CA 0.336 45.490 45.100 0.090 0.000 0.736 99 G HN 0.772 nan 8.290 nan 0.000 0.513 100 A N -1.128 121.765 122.820 0.121 0.000 2.072 100 A HA 0.661 4.981 4.320 0.000 0.000 0.216 100 A C 1.629 179.280 177.584 0.113 0.000 1.156 100 A CA 1.761 53.870 52.037 0.121 0.000 0.701 100 A CB 0.162 19.243 19.000 0.135 0.000 0.816 100 A HN 2.142 nan 8.150 nan 0.000 0.458 101 G N -2.290 106.578 108.800 0.114 0.000 2.489 101 G HA2 0.508 4.468 3.960 0.000 0.000 0.305 101 G HA3 0.508 4.468 3.960 0.000 0.000 0.305 101 G C -1.256 173.608 174.900 -0.060 0.000 1.311 101 G CA -0.058 44.947 45.100 -0.158 0.000 0.813 101 G HN 0.810 nan 8.290 nan 0.000 0.480 102 Y N -1.785 118.298 120.300 -0.361 0.000 2.588 102 Y HA 0.825 5.375 4.550 0.000 0.000 0.343 102 Y C -0.917 174.816 175.900 -0.278 0.000 1.065 102 Y CA -1.402 56.612 58.100 -0.144 0.000 1.038 102 Y CB 1.153 39.618 38.460 0.009 0.000 1.297 102 Y HN 0.639 nan 8.280 nan 0.000 0.467 103 H N 1.696 120.924 119.070 0.263 0.000 2.463 103 H HA 0.540 5.096 4.556 0.000 0.000 0.332 103 H C -0.747 174.718 175.328 0.228 0.000 1.127 103 H CA -0.699 55.470 56.048 0.202 0.000 1.238 103 H CB 1.734 31.598 29.762 0.170 0.000 1.478 103 H HN 0.663 nan 8.280 nan 0.000 0.499 104 I N 4.800 125.549 120.570 0.298 0.000 2.269 104 I HA -0.023 4.148 4.170 0.000 0.000 0.293 104 I C 0.777 177.021 176.117 0.211 0.000 1.106 104 I CA 0.154 61.595 61.300 0.236 0.000 1.248 104 I CB 0.401 38.521 38.000 0.201 0.000 1.444 104 I HN 0.573 nan 8.210 nan 0.000 0.497 105 L N 5.063 126.326 121.223 0.067 0.000 2.156 105 L HA 0.020 4.361 4.340 0.000 0.000 0.208 105 L C 0.357 177.206 176.870 -0.034 0.000 1.095 105 L CA 0.959 55.704 54.840 -0.159 0.000 0.770 105 L CB -0.069 41.594 42.059 -0.659 0.000 0.914 105 L HN 0.615 nan 8.230 nan 0.000 0.439 106 W N -0.898 120.309 121.300 -0.154 0.000 3.213 106 W HA 0.481 5.141 4.660 0.000 0.000 0.318 106 W C 0.162 176.650 176.519 -0.051 0.000 1.248 106 W CA 0.217 57.435 57.345 -0.211 0.000 1.187 106 W CB 0.842 30.277 29.460 -0.042 0.000 1.403 106 W HN 0.133 nan 8.180 nan 0.000 0.556 107 G N 2.628 110.615 108.800 -1.356 0.000 2.645 107 G HA2 -0.059 3.901 3.960 0.000 0.000 0.239 107 G HA3 -0.059 3.901 3.960 0.000 0.000 0.239 107 G C -0.316 174.373 174.900 -0.353 0.000 1.331 107 G CA -0.126 44.259 45.100 -1.193 0.000 0.890 107 G HN 1.820 nan 8.290 nan 0.000 0.572 108 L N -0.539 120.499 121.223 -0.308 0.000 3.660 108 L HA -0.149 4.191 4.340 0.000 0.000 0.440 108 L C 1.967 178.771 176.870 -0.110 0.000 1.262 108 L CA 2.355 57.111 54.840 -0.140 0.000 0.837 108 L CB -2.845 39.175 42.059 -0.066 0.000 1.689 108 L HN 2.078 nan 8.230 nan 0.000 0.890 109 T N -3.768 110.703 114.554 -0.140 0.000 2.680 109 T HA 0.290 4.641 4.350 0.000 0.000 0.314 109 T C 1.173 175.823 174.700 -0.082 0.000 1.045 109 T CA 0.249 62.292 62.100 -0.094 0.000 1.025 109 T CB 0.676 69.490 68.868 -0.090 0.000 1.000 109 T HN 0.512 nan 8.240 nan 0.000 0.535 110 N N 1.109 119.766 118.700 -0.071 0.000 2.727 110 N HA -0.222 4.518 4.740 0.000 0.000 0.249 110 N C -0.069 175.405 175.510 -0.060 0.000 1.048 110 N CA 1.273 54.286 53.050 -0.062 0.000 0.714 110 N CB -1.507 36.946 38.487 -0.057 0.000 0.959 110 N HN 0.816 nan 8.380 nan 0.000 0.544 111 E N -4.319 115.840 120.200 -0.069 0.000 2.971 111 E HA -0.252 4.098 4.350 0.000 0.000 0.278 111 E C 0.298 176.872 176.600 -0.044 0.000 1.009 111 E CA 1.238 57.603 56.400 -0.057 0.000 0.862 111 E CB -2.021 27.651 29.700 -0.046 0.000 1.436 111 E HN 0.750 nan 8.360 nan 0.000 0.434 112 A N 0.412 123.203 122.820 -0.047 0.000 2.346 112 A HA 0.556 4.876 4.320 0.000 0.000 0.252 112 A C 0.815 178.386 177.584 -0.021 0.000 1.089 112 A CA 0.145 52.161 52.037 -0.034 0.000 0.797 112 A CB 0.817 19.790 19.000 -0.045 0.000 1.047 112 A HN 0.465 nan 8.150 nan 0.000 0.494 113 V N -2.483 117.425 119.914 -0.009 0.000 3.074 113 V HA 0.727 4.847 4.120 0.000 0.000 0.314 113 V C -2.973 173.115 176.094 -0.011 0.000 1.117 113 V CA -2.735 59.569 62.300 0.008 0.000 1.014 113 V CB 1.221 33.052 31.823 0.014 0.000 1.057 113 V HN 0.693 nan 8.190 nan 0.000 0.438 114 P HA 0.109 nan 4.420 nan 0.000 0.270 114 P C 0.237 177.483 177.300 -0.089 0.000 1.227 114 P CA 0.309 63.341 63.100 -0.113 0.000 0.788 114 P CB 0.085 31.636 31.700 -0.248 0.000 0.926 115 T N 0.227 114.716 114.554 -0.109 0.000 2.923 115 T HA -0.043 4.307 4.350 0.000 0.000 0.309 115 T C 1.445 176.125 174.700 -0.034 0.000 1.059 115 T CA 0.784 62.853 62.100 -0.051 0.000 1.133 115 T CB -0.199 68.620 68.868 -0.081 0.000 1.053 115 T HN 0.486 nan 8.240 nan 0.000 0.530 116 S N 2.812 118.530 115.700 0.029 0.000 2.547 116 S HA 0.011 4.481 4.470 0.000 0.000 0.235 116 S C 1.068 175.712 174.600 0.073 0.000 0.980 116 S CA 0.335 58.560 58.200 0.043 0.000 0.941 116 S CB -0.002 63.238 63.200 0.067 0.000 0.763 116 S HN 0.798 nan 8.310 nan 0.000 0.532 117 E N 0.745 121.018 120.200 0.123 0.000 2.368 117 E HA 0.213 4.563 4.350 0.000 0.000 0.188 117 E C 1.186 177.896 176.600 0.184 0.000 1.061 117 E CA -0.204 56.326 56.400 0.216 0.000 0.933 117 E CB 0.021 29.955 29.700 0.390 0.000 1.091 117 E HN 0.407 nan 8.360 nan 0.000 0.458 118 L N 1.890 123.097 121.223 -0.026 0.000 2.043 118 L HA -0.138 4.202 4.340 0.000 0.000 0.212 118 L C -0.916 175.859 176.870 -0.160 0.000 1.075 118 L CA 2.165 56.861 54.840 -0.240 0.000 0.752 118 L CB -1.151 40.644 42.059 -0.439 0.000 0.891 118 L HN 0.059 nan 8.230 nan 0.000 0.432 119 P HA -0.233 nan 4.420 nan 0.000 0.215 119 P C 1.589 178.917 177.300 0.047 0.000 1.163 119 P CA 2.304 65.410 63.100 0.010 0.000 0.894 119 P CB -0.229 31.472 31.700 0.002 0.000 0.791 120 A N -1.021 121.827 122.820 0.047 0.000 1.908 120 A HA -0.269 4.051 4.320 0.000 0.000 0.218 120 A C 2.230 179.811 177.584 -0.004 0.000 1.181 120 A CA 1.623 53.640 52.037 -0.033 0.000 0.627 120 A CB -1.760 17.175 19.000 -0.109 0.000 0.818 120 A HN 0.247 nan 8.150 nan 0.000 0.445 121 H N -1.434 117.693 119.070 0.094 0.000 2.256 121 H HA -0.114 4.442 4.556 0.000 0.000 0.299 121 H C 2.140 177.672 175.328 0.340 0.000 1.071 121 H CA 2.051 58.207 56.048 0.180 0.000 1.280 121 H CB -0.553 29.271 29.762 0.103 0.000 1.370 121 H HN 0.644 nan 8.280 nan 0.000 0.490 122 F N 0.794 120.846 119.950 0.170 0.000 2.134 122 F HA -0.206 4.321 4.527 0.000 0.000 0.299 122 F C 2.753 178.617 175.800 0.106 0.000 1.097 122 F CA 0.196 58.242 58.000 0.078 0.000 1.264 122 F CB -0.204 38.755 39.000 -0.068 0.000 1.001 122 F HN 0.028 nan 8.300 nan 0.000 0.479 123 L N -0.525 120.843 121.223 0.241 0.000 2.042 123 L HA -0.247 4.093 4.340 0.000 0.000 0.210 123 L C 2.433 179.360 176.870 0.095 0.000 1.076 123 L CA 1.272 56.187 54.840 0.125 0.000 0.749 123 L CB -0.767 41.326 42.059 0.057 0.000 0.893 123 L HN 0.020 nan 8.230 nan 0.000 0.432 124 S N -1.842 113.896 115.700 0.063 0.000 2.383 124 S HA -0.140 4.330 4.470 0.000 0.000 0.227 124 S C 1.896 176.522 174.600 0.043 0.000 1.026 124 S CA 0.583 58.785 58.200 0.004 0.000 0.981 124 S CB -0.404 62.743 63.200 -0.088 0.000 0.818 124 S HN 0.428 nan 8.310 nan 0.000 0.472 125 H N 0.191 119.352 119.070 0.153 0.000 2.319 125 H HA -0.122 4.434 4.556 0.000 0.000 0.299 125 H C 2.666 178.070 175.328 0.126 0.000 1.092 125 H CA 1.462 57.620 56.048 0.183 0.000 1.302 125 H CB -0.726 29.212 29.762 0.293 0.000 1.373 125 H HN 0.450 nan 8.280 nan 0.000 0.497 126 C N 1.498 120.941 119.300 0.238 0.000 2.413 126 C HA -0.118 4.342 4.460 0.000 0.000 0.276 126 C C 2.680 177.727 174.990 0.095 0.000 1.236 126 C CA 1.101 60.204 59.018 0.141 0.000 1.735 126 C CB -0.569 27.244 27.740 0.121 0.000 2.031 126 C HN 0.516 nan 8.230 nan 0.000 0.474 127 E N 0.228 120.473 120.200 0.074 0.000 2.107 127 E HA -0.078 4.272 4.350 0.000 0.000 0.191 127 E C 2.370 178.995 176.600 0.043 0.000 0.982 127 E CA 0.765 57.191 56.400 0.043 0.000 0.809 127 E CB -0.478 29.233 29.700 0.019 0.000 0.756 127 E HN 0.599 nan 8.360 nan 0.000 0.459 128 R N 0.579 121.110 120.500 0.053 0.000 2.148 128 R HA 0.033 4.373 4.340 0.000 0.000 0.227 128 R C 2.432 178.772 176.300 0.068 0.000 1.103 128 R CA 0.374 56.505 56.100 0.051 0.000 0.983 128 R CB -0.643 29.682 30.300 0.042 0.000 0.874 128 R HN 0.277 nan 8.270 nan 0.000 0.451 129 I N 0.958 121.581 120.570 0.089 0.000 2.179 129 I HA -0.295 3.875 4.170 0.000 0.000 0.242 129 I C 2.196 178.344 176.117 0.052 0.000 1.088 129 I CA 1.500 62.847 61.300 0.078 0.000 1.357 129 I CB -0.193 37.857 38.000 0.083 0.000 1.051 129 I HN 0.117 nan 8.210 nan 0.000 0.409 130 K N 0.805 121.232 120.400 0.045 0.000 2.026 130 K HA -0.125 4.195 4.320 0.000 0.000 0.208 130 K C 2.177 178.793 176.600 0.026 0.000 1.048 130 K CA 1.567 57.873 56.287 0.032 0.000 0.929 130 K CB -0.298 32.218 32.500 0.026 0.000 0.713 130 K HN 0.297 nan 8.250 nan 0.000 0.439 131 A N 0.999 123.834 122.820 0.025 0.000 2.067 131 A HA -0.096 4.224 4.320 0.000 0.000 0.219 131 A C 1.893 179.493 177.584 0.026 0.000 1.158 131 A CA 1.804 53.853 52.037 0.019 0.000 0.661 131 A CB -0.415 18.592 19.000 0.013 0.000 0.801 131 A HN 0.468 nan 8.150 nan 0.000 0.452 132 T N -4.842 109.732 114.554 0.034 0.000 3.091 132 T HA 0.164 4.514 4.350 0.000 0.000 0.277 132 T C 0.193 174.914 174.700 0.035 0.000 0.996 132 T CA 0.208 62.331 62.100 0.037 0.000 0.897 132 T CB -0.344 68.552 68.868 0.047 0.000 1.109 132 T HN 0.407 nan 8.240 nan 0.000 0.534 133 N N 1.743 120.462 118.700 0.032 0.000 2.738 133 N HA -0.180 4.560 4.740 0.000 0.000 0.249 133 N C 1.100 176.628 175.510 0.030 0.000 1.047 133 N CA 0.935 54.001 53.050 0.027 0.000 0.707 133 N CB -1.752 36.748 38.487 0.022 0.000 0.937 133 N HN 1.095 nan 8.380 nan 0.000 0.545 134 G N -0.722 108.101 108.800 0.038 0.000 2.175 134 G HA2 -0.417 3.543 3.960 0.000 0.000 0.265 134 G HA3 -0.417 3.543 3.960 0.000 0.000 0.265 134 G C 1.014 175.942 174.900 0.047 0.000 0.979 134 G CA 1.175 46.299 45.100 0.041 0.000 0.663 134 G HN 0.559 nan 8.290 nan 0.000 0.533 135 K N -0.195 120.234 120.400 0.049 0.000 2.155 135 K HA 0.051 4.371 4.320 0.000 0.000 0.203 135 K C 0.611 177.253 176.600 0.071 0.000 1.052 135 K CA 0.843 57.161 56.287 0.052 0.000 0.948 135 K CB 0.020 32.547 32.500 0.046 0.000 0.728 135 K HN 0.392 nan 8.250 nan 0.000 0.448 136 D N 0.241 120.692 120.400 0.085 0.000 2.345 136 D HA 0.101 4.741 4.640 0.000 0.000 0.247 136 D C 0.569 176.965 176.300 0.160 0.000 1.108 136 D CA 0.275 54.341 54.000 0.111 0.000 0.894 136 D CB 1.023 41.882 40.800 0.098 0.000 1.203 136 D HN 0.031 nan 8.370 nan 0.000 0.430 137 R N 0.413 121.030 120.500 0.196 0.000 2.539 137 R HA 0.227 4.567 4.340 0.000 0.000 0.342 137 R C -0.645 175.897 176.300 0.404 0.000 0.941 137 R CA -0.173 56.084 56.100 0.261 0.000 1.146 137 R CB 0.993 31.399 30.300 0.175 0.000 1.541 137 R HN 0.121 nan 8.270 nan 0.000 0.525 138 V N 2.391 122.499 119.914 0.324 0.000 2.735 138 V HA 0.460 4.580 4.120 0.000 0.000 0.310 138 V C -0.693 175.483 176.094 0.137 0.000 1.061 138 V CA -0.835 61.662 62.300 0.328 0.000 0.913 138 V CB 2.848 34.816 31.823 0.242 0.000 1.005 138 V HN 0.041 nan 8.190 nan 0.000 0.428 139 I N 4.765 125.420 120.570 0.142 0.000 2.410 139 I HA 0.509 4.679 4.170 0.000 0.000 0.286 139 I C -0.392 175.822 176.117 0.162 0.000 1.009 139 I CA -0.296 61.014 61.300 0.016 0.000 1.111 139 I CB 1.589 39.487 38.000 -0.170 0.000 1.262 139 I HN 0.671 nan 8.210 nan 0.000 0.443 140 M N 6.865 126.484 119.600 0.030 0.000 2.321 140 M HA 0.422 4.902 4.480 0.000 0.000 0.315 140 M C -1.597 174.542 176.300 -0.270 0.000 1.052 140 M CA -0.490 54.826 55.300 0.027 0.000 0.936 140 M CB 1.964 34.608 32.600 0.073 0.000 1.639 140 M HN 0.642 nan 8.290 nan 0.000 0.433 141 H N 4.864 123.656 119.070 -0.465 0.000 2.529 141 H HA 0.735 5.291 4.556 0.000 0.000 0.348 141 H C -1.503 173.558 175.328 -0.444 0.000 1.079 141 H CA -0.602 54.897 56.048 -0.916 0.000 1.198 141 H CB 1.332 30.169 29.762 -1.542 0.000 1.521 141 H HN 0.957 nan 8.280 nan 0.000 0.514 142 C N 2.948 121.714 119.300 -0.890 0.000 3.318 142 C HA 0.423 4.883 4.460 0.000 0.000 0.322 142 C C -0.490 174.233 174.990 -0.445 0.000 1.398 142 C CA -0.959 57.643 59.018 -0.693 0.000 1.339 142 C CB 1.063 28.655 27.740 -0.247 0.000 1.668 142 C HN 1.037 nan 8.230 nan 0.000 0.462 143 H N 1.204 120.051 119.070 -0.372 0.000 2.680 143 H HA 0.470 5.026 4.556 0.000 0.000 0.224 143 H C 0.898 176.113 175.328 -0.187 0.000 1.866 143 H CA 0.056 55.994 56.048 -0.184 0.000 1.302 143 H CB 0.265 29.984 29.762 -0.071 0.000 1.709 143 H HN 0.921 nan 8.280 nan 0.000 0.537 144 A N 1.884 124.513 122.820 -0.317 0.000 2.526 144 A HA -0.029 4.291 4.320 0.000 0.000 0.267 144 A C 1.565 179.018 177.584 -0.219 0.000 1.095 144 A CA -0.111 51.543 52.037 -0.639 0.000 0.775 144 A CB -0.076 18.411 19.000 -0.855 0.000 1.036 144 A HN 0.641 nan 8.150 nan 0.000 0.510 145 T N 2.746 117.279 114.554 -0.035 0.000 2.597 145 T HA -0.207 4.143 4.350 0.000 0.000 0.267 145 T C 1.790 176.528 174.700 0.064 0.000 1.053 145 T CA 2.029 64.173 62.100 0.073 0.000 1.165 145 T CB -0.324 68.631 68.868 0.145 0.000 0.863 145 T HN 0.781 nan 8.240 nan 0.000 0.427 146 N N 0.888 119.619 118.700 0.052 0.000 2.188 146 N HA -0.009 4.731 4.740 0.000 0.000 0.184 146 N C 1.813 177.380 175.510 0.094 0.000 1.018 146 N CA 0.654 53.750 53.050 0.077 0.000 0.858 146 N CB -0.377 38.152 38.487 0.071 0.000 0.989 146 N HN 0.130 nan 8.380 nan 0.000 0.426 147 L N 1.881 123.121 121.223 0.029 0.000 2.042 147 L HA -0.074 4.266 4.340 0.000 0.000 0.210 147 L C 2.224 179.164 176.870 0.118 0.000 1.076 147 L CA 1.116 55.991 54.840 0.058 0.000 0.749 147 L CB -1.002 40.999 42.059 -0.097 0.000 0.893 147 L HN 0.128 nan 8.230 nan 0.000 0.432 148 I N -1.006 119.624 120.570 0.100 0.000 2.179 148 I HA -0.322 3.848 4.170 0.000 0.000 0.242 148 I C 2.585 178.930 176.117 0.380 0.000 1.088 148 I CA 1.240 62.661 61.300 0.201 0.000 1.357 148 I CB -0.527 37.591 38.000 0.197 0.000 1.051 148 I HN 0.225 nan 8.210 nan 0.000 0.409 149 A N 1.033 124.041 122.820 0.314 0.000 1.892 149 A HA -0.205 4.115 4.320 0.000 0.000 0.218 149 A C 2.302 180.122 177.584 0.393 0.000 1.188 149 A CA 1.618 53.852 52.037 0.328 0.000 0.631 149 A CB -1.028 18.073 19.000 0.168 0.000 0.822 149 A HN 0.416 nan 8.150 nan 0.000 0.447 150 L N 0.088 121.497 121.223 0.310 0.000 2.131 150 L HA -0.161 4.179 4.340 0.000 0.000 0.210 150 L C 2.791 179.877 176.870 0.360 0.000 1.092 150 L CA 1.702 56.709 54.840 0.278 0.000 0.759 150 L CB -0.967 41.230 42.059 0.230 0.000 0.903 150 L HN 0.685 nan 8.230 nan 0.000 0.435 151 T N -4.117 110.673 114.554 0.394 0.000 3.098 151 T HA -0.175 4.175 4.350 0.000 0.000 0.266 151 T C 1.213 175.999 174.700 0.143 0.000 1.145 151 T CA 0.816 63.041 62.100 0.207 0.000 1.092 151 T CB -0.402 68.366 68.868 -0.167 0.000 0.908 151 T HN 0.309 nan 8.240 nan 0.000 0.526 152 Y N -0.551 119.932 120.300 0.305 0.000 2.457 152 Y HA 0.535 5.085 4.550 0.000 0.000 0.263 152 Y C 1.992 177.977 175.900 0.142 0.000 1.164 152 Y CA -0.494 57.782 58.100 0.294 0.000 1.274 152 Y CB 0.612 39.182 38.460 0.184 0.000 1.097 152 Y HN 0.178 nan 8.280 nan 0.000 0.523 153 V N -1.150 118.894 119.914 0.217 0.000 3.408 153 V HA 0.185 4.305 4.120 0.000 0.000 0.263 153 V C 0.188 176.244 176.094 -0.064 0.000 1.503 153 V CA 0.086 62.421 62.300 0.059 0.000 1.046 153 V CB 0.687 32.539 31.823 0.048 0.000 0.851 153 V HN -0.024 nan 8.190 nan 0.000 0.435 154 L N 0.518 121.696 121.223 -0.076 0.000 2.352 154 L HA 0.481 4.822 4.340 0.000 0.000 0.269 154 L C 0.378 177.223 176.870 -0.041 0.000 1.034 154 L CA -0.364 54.364 54.840 -0.186 0.000 0.806 154 L CB 1.370 43.136 42.059 -0.487 0.000 1.244 154 L HN 0.127 nan 8.230 nan 0.000 0.447 155 E N 1.222 121.392 120.200 -0.050 0.000 2.366 155 E HA -0.035 4.315 4.350 0.000 0.000 0.266 155 E C -0.371 176.297 176.600 0.113 0.000 1.015 155 E CA 0.012 56.423 56.400 0.019 0.000 0.906 155 E CB 0.291 29.988 29.700 -0.006 0.000 0.979 155 E HN 0.463 nan 8.360 nan 0.000 0.443 156 N N 4.565 123.327 118.700 0.104 0.000 2.971 156 N HA 0.003 4.743 4.740 0.000 0.000 0.294 156 N C -1.207 174.327 175.510 0.039 0.000 1.210 156 N CA -0.032 53.075 53.050 0.095 0.000 1.157 156 N CB 0.222 38.692 38.487 -0.028 0.000 1.450 156 N HN 0.375 nan 8.380 nan 0.000 0.527 157 D N -0.825 119.625 120.400 0.083 0.000 2.787 157 D HA 0.194 4.834 4.640 0.000 0.000 0.246 157 D C 0.916 177.221 176.300 0.009 0.000 1.150 157 D CA -0.612 53.401 54.000 0.021 0.000 0.864 157 D CB 1.342 42.154 40.800 0.019 0.000 1.481 157 D HN -0.082 nan 8.370 nan 0.000 0.509 158 T N 2.084 116.602 114.554 -0.060 0.000 2.620 158 T HA -0.255 4.095 4.350 0.000 0.000 0.267 158 T C 1.817 176.461 174.700 -0.094 0.000 1.044 158 T CA 2.048 64.075 62.100 -0.121 0.000 1.161 158 T CB -0.335 68.445 68.868 -0.147 0.000 0.862 158 T HN 0.587 nan 8.240 nan 0.000 0.438 159 A N 0.799 123.583 122.820 -0.059 0.000 1.898 159 A HA -0.014 4.306 4.320 0.000 0.000 0.216 159 A C 2.672 180.208 177.584 -0.080 0.000 1.181 159 A CA 1.784 53.776 52.037 -0.075 0.000 0.620 159 A CB -0.973 18.008 19.000 -0.031 0.000 0.819 159 A HN 0.481 nan 8.150 nan 0.000 0.442 160 V N -2.629 117.267 119.914 -0.030 0.000 2.453 160 V HA -0.096 4.024 4.120 0.000 0.000 0.247 160 V C 2.108 178.173 176.094 -0.047 0.000 1.048 160 V CA 2.028 64.304 62.300 -0.040 0.000 1.049 160 V CB -0.751 31.050 31.823 -0.037 0.000 0.672 160 V HN 0.361 nan 8.190 nan 0.000 0.457 161 F N 2.074 121.950 119.950 -0.124 0.000 2.102 161 F HA -0.073 4.455 4.527 0.000 0.000 0.298 161 F C 2.617 178.306 175.800 -0.184 0.000 1.105 161 F CA 2.491 60.416 58.000 -0.125 0.000 1.239 161 F CB -0.772 38.146 39.000 -0.136 0.000 0.991 161 F HN 0.168 nan 8.300 nan 0.000 0.474 162 T N -0.322 114.182 114.554 -0.083 0.000 2.684 162 T HA -0.282 4.069 4.350 0.000 0.000 0.267 162 T C 1.971 176.315 174.700 -0.594 0.000 1.036 162 T CA 1.837 63.703 62.100 -0.390 0.000 1.148 162 T CB -0.318 68.179 68.868 -0.618 0.000 0.863 162 T HN 0.120 nan 8.240 nan 0.000 0.436 163 R N 0.900 121.163 120.500 -0.395 0.000 2.075 163 R HA -0.033 4.307 4.340 0.000 0.000 0.232 163 R C 2.423 178.717 176.300 -0.011 0.000 1.126 163 R CA 1.276 57.265 56.100 -0.184 0.000 0.963 163 R CB -0.433 29.851 30.300 -0.028 0.000 0.858 163 R HN 0.157 nan 8.270 nan 0.000 0.435 164 Q N 0.540 120.317 119.800 -0.038 0.000 2.084 164 Q HA -0.089 4.252 4.340 0.000 0.000 0.202 164 Q C 2.186 178.226 176.000 0.066 0.000 0.978 164 Q CA 1.656 57.464 55.803 0.010 0.000 0.844 164 Q CB -0.289 28.410 28.738 -0.066 0.000 0.898 164 Q HN 0.429 nan 8.270 nan 0.000 0.426 165 L N -1.393 119.886 121.223 0.093 0.000 2.093 165 L HA -0.170 4.170 4.340 0.000 0.000 0.208 165 L C 2.180 179.237 176.870 0.312 0.000 1.085 165 L CA 0.741 55.718 54.840 0.229 0.000 0.755 165 L CB -0.485 41.785 42.059 0.352 0.000 0.904 165 L HN 0.279 nan 8.230 nan 0.000 0.435 166 W N 0.920 122.287 121.300 0.112 0.000 2.363 166 W HA -0.137 4.523 4.660 0.000 0.000 0.296 166 W C 2.472 178.975 176.519 -0.027 0.000 1.212 166 W CA 0.831 58.158 57.345 -0.030 0.000 1.260 166 W CB -0.631 28.806 29.460 -0.039 0.000 1.131 166 W HN 0.274 nan 8.180 nan 0.000 0.530 167 E N -1.172 119.164 120.200 0.227 0.000 2.208 167 E HA -0.049 4.301 4.350 0.000 0.000 0.193 167 E C 2.348 178.988 176.600 0.067 0.000 0.988 167 E CA 0.943 57.416 56.400 0.122 0.000 0.828 167 E CB -0.567 29.191 29.700 0.097 0.000 0.763 167 E HN 0.184 nan 8.360 nan 0.000 0.478 168 G N 0.104 108.947 108.800 0.072 0.000 2.776 168 G HA2 -0.065 3.895 3.960 0.000 0.000 0.209 168 G HA3 -0.065 3.895 3.960 0.000 0.000 0.209 168 G C 0.267 175.189 174.900 0.037 0.000 1.145 168 G CA 0.156 45.275 45.100 0.032 0.000 0.791 168 G HN 0.024 nan 8.290 nan 0.000 0.530 169 S N -1.997 113.729 115.700 0.043 0.000 2.582 169 S HA 0.235 4.705 4.470 0.000 0.000 0.296 169 S C 0.837 175.425 174.600 -0.019 0.000 1.118 169 S CA -0.515 57.696 58.200 0.019 0.000 0.947 169 S CB 1.011 64.235 63.200 0.039 0.000 1.131 169 S HN 0.081 nan 8.310 nan 0.000 0.453 170 T N 2.440 116.972 114.554 -0.037 0.000 2.685 170 T HA -0.228 4.122 4.350 0.000 0.000 0.268 170 T C 1.872 176.479 174.700 -0.155 0.000 1.034 170 T CA 2.140 64.193 62.100 -0.079 0.000 1.149 170 T CB -0.270 68.561 68.868 -0.062 0.000 0.860 170 T HN 0.851 nan 8.240 nan 0.000 0.449 171 E N 0.420 120.527 120.200 -0.155 0.000 2.338 171 E HA -0.096 4.254 4.350 0.000 0.000 0.197 171 E C 2.131 178.552 176.600 -0.298 0.000 1.007 171 E CA 0.937 57.198 56.400 -0.233 0.000 0.849 171 E CB -0.817 28.795 29.700 -0.148 0.000 0.774 171 E HN 0.506 nan 8.360 nan 0.000 0.506 172 C N 1.413 120.541 119.300 -0.286 0.000 2.401 172 C HA -0.146 4.314 4.460 0.000 0.000 0.276 172 C C 2.502 176.996 174.990 -0.826 0.000 1.233 172 C CA 0.564 59.243 59.018 -0.565 0.000 1.753 172 C CB -1.142 26.394 27.740 -0.341 0.000 2.029 172 C HN 0.549 nan 8.230 nan 0.000 0.478 173 L N 1.246 122.030 121.223 -0.733 0.000 2.012 173 L HA -0.110 4.230 4.340 0.000 0.000 0.210 173 L C 2.466 178.983 176.870 -0.589 0.000 1.073 173 L CA 2.128 56.349 54.840 -1.032 0.000 0.748 173 L CB -1.168 40.280 42.059 -1.019 0.000 0.891 173 L HN 0.258 nan 8.230 nan 0.000 0.431 174 V N -0.798 118.826 119.914 -0.484 0.000 2.358 174 V HA -0.213 3.907 4.120 0.000 0.000 0.246 174 V C 2.690 178.646 176.094 -0.229 0.000 1.047 174 V CA 1.389 63.466 62.300 -0.372 0.000 1.035 174 V CB -0.456 31.021 31.823 -0.575 0.000 0.658 174 V HN 0.283 nan 8.190 nan 0.000 0.452 175 V N -0.090 119.686 119.914 -0.230 0.000 2.407 175 V HA -0.052 4.068 4.120 0.000 0.000 0.245 175 V C 1.083 177.252 176.094 0.126 0.000 1.041 175 V CA 1.530 63.810 62.300 -0.034 0.000 1.040 175 V CB -0.503 31.351 31.823 0.052 0.000 0.671 175 V HN 0.710 nan 8.190 nan 0.000 0.455 176 F N -0.943 119.071 119.950 0.107 0.000 2.622 176 F HA 0.544 5.071 4.527 0.000 0.000 0.338 176 F C -1.907 174.085 175.800 0.320 0.000 1.334 176 F CA -2.828 55.283 58.000 0.185 0.000 1.179 176 F CB 0.020 39.131 39.000 0.185 0.000 1.471 176 F HN -0.047 nan 8.300 nan 0.000 0.576 177 P HA -0.137 nan 4.420 nan 0.000 0.222 177 P C 0.386 177.937 177.300 0.418 0.000 1.147 177 P CA 1.285 64.497 63.100 0.187 0.000 0.790 177 P CB 0.393 32.109 31.700 0.026 0.000 0.780 178 D N -0.432 120.194 120.400 0.377 0.000 2.349 178 D HA 0.170 4.810 4.640 0.000 0.000 0.224 178 D C 1.438 178.032 176.300 0.490 0.000 1.029 178 D CA 0.869 55.078 54.000 0.349 0.000 0.879 178 D CB -0.037 40.886 40.800 0.204 0.000 0.906 178 D HN 0.173 nan 8.370 nan 0.000 0.528 179 G N 0.485 109.618 108.800 0.555 0.000 2.741 179 G HA2 -0.211 3.749 3.960 0.000 0.000 0.222 179 G HA3 -0.211 3.749 3.960 0.000 0.000 0.222 179 G C -0.422 174.550 174.900 0.119 0.000 1.364 179 G CA -0.245 45.057 45.100 0.336 0.000 0.866 179 G HN 0.541 nan 8.290 nan 0.000 0.555 180 V N 0.404 120.205 119.914 -0.187 0.000 2.487 180 V HA 0.849 4.969 4.120 0.000 0.000 0.298 180 V C 0.779 176.520 176.094 -0.587 0.000 1.028 180 V CA 0.703 62.788 62.300 -0.358 0.000 0.860 180 V CB 1.266 32.868 31.823 -0.368 0.000 0.991 180 V HN 2.290 nan 8.190 nan 0.000 0.427 181 G N 6.865 115.224 108.800 -0.735 0.000 2.415 181 G HA2 0.573 4.534 3.960 0.000 0.000 0.269 181 G HA3 0.573 4.534 3.960 0.000 0.000 0.269 181 G C -0.516 174.173 174.900 -0.352 0.000 1.209 181 G CA -0.595 44.131 45.100 -0.624 0.000 0.835 181 G HN 0.777 nan 8.290 nan 0.000 0.534 182 I N 2.090 122.488 120.570 -0.286 0.000 2.406 182 I HA 0.371 4.541 4.170 0.000 0.000 0.290 182 I C 0.165 176.177 176.117 -0.175 0.000 0.999 182 I CA -0.721 60.419 61.300 -0.267 0.000 1.124 182 I CB 1.291 39.116 38.000 -0.292 0.000 1.289 182 I HN 0.227 nan 8.210 nan 0.000 0.441 183 L N 6.552 127.680 121.223 -0.158 0.000 2.416 183 L HA 0.486 4.826 4.340 0.000 0.000 0.262 183 L C -1.969 174.797 176.870 -0.173 0.000 1.093 183 L CA -1.643 53.101 54.840 -0.161 0.000 0.801 183 L CB 1.182 43.114 42.059 -0.211 0.000 1.191 183 L HN 0.359 nan 8.230 nan 0.000 0.459 184 P HA -0.057 nan 4.420 nan 0.000 0.274 184 P C -0.955 176.283 177.300 -0.103 0.000 1.237 184 P CA -0.492 62.555 63.100 -0.087 0.000 0.793 184 P CB 0.396 32.070 31.700 -0.043 0.000 0.977 185 W N 3.305 124.488 121.300 -0.195 0.000 2.257 185 W HA 0.171 4.831 4.660 0.000 0.000 0.337 185 W C -0.555 175.856 176.519 -0.179 0.000 1.321 185 W CA 0.657 57.898 57.345 -0.173 0.000 1.267 185 W CB 0.063 29.539 29.460 0.026 0.000 1.187 185 W HN 0.232 nan 8.180 nan 0.000 0.565 186 M N 5.228 124.146 119.600 -1.137 0.000 2.593 186 M HA 0.256 4.737 4.480 0.000 0.000 0.290 186 M C -0.761 174.565 176.300 -1.624 0.000 1.244 186 M CA -1.373 53.300 55.300 -1.046 0.000 0.857 186 M CB 1.635 33.810 32.600 -0.708 0.000 1.738 186 M HN -0.064 nan 8.290 nan 0.000 0.461 187 V N 3.830 123.189 119.914 -0.926 0.000 2.540 187 V HA 0.128 4.248 4.120 0.000 0.000 0.297 187 V C -1.863 173.919 176.094 -0.520 0.000 1.024 187 V CA -0.687 61.254 62.300 -0.598 0.000 1.105 187 V CB -0.141 31.583 31.823 -0.165 0.000 0.938 187 V HN 0.596 nan 8.190 nan 0.000 0.482 188 P HA 0.280 nan 4.420 nan 0.000 0.276 188 P C 0.678 177.924 177.300 -0.090 0.000 1.252 188 P CA 0.560 63.512 63.100 -0.247 0.000 0.802 188 P CB 0.988 32.754 31.700 0.109 0.000 1.035 189 G N -0.389 108.399 108.800 -0.019 0.000 2.143 189 G HA2 -0.177 3.784 3.960 0.000 0.000 0.248 189 G HA3 -0.177 3.784 3.960 0.000 0.000 0.248 189 G C 0.247 175.132 174.900 -0.024 0.000 0.991 189 G CA 0.496 45.614 45.100 0.030 0.000 0.689 189 G HN 0.938 nan 8.290 nan 0.000 0.522 190 T N -3.558 110.943 114.554 -0.088 0.000 2.949 190 T HA 0.640 4.990 4.350 0.000 0.000 0.287 190 T C 0.709 175.357 174.700 -0.088 0.000 1.034 190 T CA 0.302 62.349 62.100 -0.089 0.000 1.018 190 T CB 1.893 70.685 68.868 -0.126 0.000 1.135 190 T HN -0.119 nan 8.240 nan 0.000 0.532 191 D N 0.042 120.401 120.400 -0.068 0.000 2.183 191 D HA 0.011 4.651 4.640 0.000 0.000 0.203 191 D C 1.748 177.993 176.300 -0.091 0.000 0.969 191 D CA 0.874 54.839 54.000 -0.059 0.000 0.842 191 D CB 0.067 40.844 40.800 -0.037 0.000 0.957 191 D HN 0.668 nan 8.370 nan 0.000 0.484 192 E N 0.470 120.600 120.200 -0.116 0.000 2.047 192 E HA -0.091 4.259 4.350 0.000 0.000 0.191 192 E C 1.994 178.472 176.600 -0.204 0.000 0.987 192 E CA 0.398 56.714 56.400 -0.140 0.000 0.799 192 E CB -0.179 29.439 29.700 -0.137 0.000 0.752 192 E HN 0.314 nan 8.360 nan 0.000 0.449 193 I N 0.327 120.726 120.570 -0.286 0.000 2.394 193 I HA -0.134 4.036 4.170 0.000 0.000 0.251 193 I C 1.976 177.916 176.117 -0.295 0.000 1.136 193 I CA 1.162 62.199 61.300 -0.437 0.000 1.425 193 I CB -0.216 37.339 38.000 -0.742 0.000 1.079 193 I HN 0.196 nan 8.210 nan 0.000 0.425 194 G N -0.158 108.532 108.800 -0.182 0.000 2.433 194 G HA2 -0.327 3.633 3.960 0.000 0.000 0.216 194 G HA3 -0.327 3.633 3.960 0.000 0.000 0.216 194 G C 1.468 176.303 174.900 -0.109 0.000 1.186 194 G CA 0.714 45.745 45.100 -0.113 0.000 0.779 194 G HN 0.348 nan 8.290 nan 0.000 0.543 195 Q N 0.173 119.915 119.800 -0.097 0.000 2.061 195 Q HA 0.026 4.367 4.340 0.000 0.000 0.204 195 Q C 2.870 178.815 176.000 -0.091 0.000 0.984 195 Q CA 1.956 57.713 55.803 -0.076 0.000 0.846 195 Q CB -0.422 28.275 28.738 -0.068 0.000 0.902 195 Q HN 0.445 nan 8.270 nan 0.000 0.421 196 A N -0.796 121.948 122.820 -0.127 0.000 1.933 196 A HA -0.185 4.135 4.320 0.000 0.000 0.218 196 A C 2.222 179.739 177.584 -0.111 0.000 1.175 196 A CA 1.906 53.866 52.037 -0.128 0.000 0.628 196 A CB -0.872 18.019 19.000 -0.181 0.000 0.814 196 A HN 0.423 nan 8.150 nan 0.000 0.444 197 T N 0.227 114.702 114.554 -0.131 0.000 2.777 197 T HA 0.013 4.363 4.350 0.000 0.000 0.266 197 T C 2.246 176.873 174.700 -0.122 0.000 1.040 197 T CA 1.490 63.511 62.100 -0.132 0.000 1.141 197 T CB -0.434 68.288 68.868 -0.244 0.000 0.868 197 T HN 0.588 nan 8.240 nan 0.000 0.444 198 A N 1.219 123.977 122.820 -0.104 0.000 1.933 198 A HA -0.157 4.163 4.320 0.000 0.000 0.218 198 A C 2.331 179.891 177.584 -0.040 0.000 1.175 198 A CA 1.358 53.358 52.037 -0.062 0.000 0.628 198 A CB -0.614 18.366 19.000 -0.033 0.000 0.814 198 A HN 0.410 nan 8.150 nan 0.000 0.444 199 Q N -0.757 119.018 119.800 -0.042 0.000 2.050 199 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 199 Q C 1.942 177.933 176.000 -0.015 0.000 0.980 199 Q CA 1.515 57.300 55.803 -0.029 0.000 0.840 199 Q CB -0.174 28.542 28.738 -0.036 0.000 0.898 199 Q HN 0.648 nan 8.270 nan 0.000 0.424 200 E N -0.023 120.173 120.200 -0.006 0.000 2.153 200 E HA -0.135 4.215 4.350 0.000 0.000 0.194 200 E C 1.834 178.476 176.600 0.069 0.000 0.988 200 E CA 0.659 57.097 56.400 0.063 0.000 0.811 200 E CB -0.064 29.662 29.700 0.045 0.000 0.746 200 E HN 0.341 nan 8.360 nan 0.000 0.466 201 M N 0.643 120.246 119.600 0.006 0.000 2.539 201 M HA -0.125 4.355 4.480 0.000 0.000 0.261 201 M C 1.750 178.039 176.300 -0.019 0.000 1.069 201 M CA 1.159 56.458 55.300 -0.002 0.000 1.081 201 M CB -0.636 31.948 32.600 -0.026 0.000 1.412 201 M HN 0.120 nan 8.290 nan 0.000 0.482 202 Q N -0.365 119.414 119.800 -0.035 0.000 2.297 202 Q HA -0.113 4.227 4.340 0.000 0.000 0.204 202 Q C 1.401 177.339 176.000 -0.103 0.000 0.962 202 Q CA 0.992 56.765 55.803 -0.049 0.000 0.879 202 Q CB 0.119 28.833 28.738 -0.041 0.000 0.947 202 Q HN 0.491 nan 8.270 nan 0.000 0.462 203 K N -1.071 119.207 120.400 -0.204 0.000 2.425 203 K HA 0.164 4.484 4.320 0.000 0.000 0.201 203 K C -0.393 175.841 176.600 -0.610 0.000 1.128 203 K CA 0.148 56.177 56.287 -0.431 0.000 1.000 203 K CB 0.839 32.976 32.500 -0.604 0.000 0.961 203 K HN 0.153 nan 8.250 nan 0.000 0.555 204 H N -1.674 117.403 119.070 0.012 0.000 2.928 204 H HA 0.157 4.713 4.556 0.000 0.000 0.371 204 H C 0.307 175.639 175.328 0.008 0.000 1.186 204 H CA -0.706 55.353 56.048 0.020 0.000 1.134 204 H CB 1.936 31.692 29.762 -0.010 0.000 1.824 204 H HN -0.077 nan 8.280 nan 0.000 0.554 205 S N 0.693 116.481 115.700 0.147 0.000 2.535 205 S HA 0.195 4.665 4.470 0.000 0.000 0.214 205 S C -0.055 174.554 174.600 0.015 0.000 0.980 205 S CA -0.003 58.241 58.200 0.074 0.000 0.907 205 S CB 0.320 63.574 63.200 0.090 0.000 0.790 205 S HN 0.194 nan 8.310 nan 0.000 0.510 206 L N 2.125 123.338 121.223 -0.016 0.000 2.385 206 L HA 0.695 5.035 4.340 0.000 0.000 0.273 206 L C -1.053 175.728 176.870 -0.148 0.000 0.990 206 L CA -0.953 53.804 54.840 -0.139 0.000 0.821 206 L CB 1.932 43.814 42.059 -0.295 0.000 1.279 206 L HN 0.087 nan 8.230 nan 0.000 0.412 207 V N 4.913 124.731 119.914 -0.160 0.000 2.638 207 V HA 0.515 4.635 4.120 0.000 0.000 0.306 207 V C -0.271 175.697 176.094 -0.210 0.000 1.052 207 V CA -0.671 61.526 62.300 -0.172 0.000 0.885 207 V CB 2.337 34.086 31.823 -0.124 0.000 0.999 207 V HN 0.508 nan 8.190 nan 0.000 0.424 208 L N 3.389 124.469 121.223 -0.239 0.000 2.322 208 L HA 0.534 4.874 4.340 0.000 0.000 0.279 208 L C -1.230 175.629 176.870 -0.017 0.000 1.036 208 L CA -0.363 54.331 54.840 -0.244 0.000 0.807 208 L CB 1.767 43.543 42.059 -0.472 0.000 1.226 208 L HN 0.593 nan 8.230 nan 0.000 0.433 209 W N 3.772 124.912 121.300 -0.267 0.000 2.299 209 W HA 0.393 5.053 4.660 0.000 0.000 0.319 209 W C -2.176 174.183 176.519 -0.266 0.000 1.008 209 W CA -3.122 54.051 57.345 -0.286 0.000 1.384 209 W CB 0.451 29.724 29.460 -0.312 0.000 1.220 209 W HN 0.160 nan 8.180 nan 0.000 0.402 210 P HA -0.094 nan 4.420 nan 0.000 0.264 210 P C 0.081 177.110 177.300 -0.452 0.000 1.179 210 P CA 0.749 63.467 63.100 -0.636 0.000 0.763 210 P CB 0.126 31.174 31.700 -1.087 0.000 0.806 211 F N -1.763 118.152 119.950 -0.059 0.000 3.069 211 F HA -0.317 4.210 4.527 0.000 0.000 0.285 211 F C 1.109 177.055 175.800 0.243 0.000 0.827 211 F CA 1.026 59.035 58.000 0.016 0.000 1.108 211 F CB -2.182 36.819 39.000 0.002 0.000 1.252 211 F HN 0.617 nan 8.300 nan 0.000 0.483 212 H N -1.603 117.571 119.070 0.173 0.000 1.997 212 H HA 0.555 5.111 4.556 0.000 0.000 0.148 212 H C 1.246 176.570 175.328 -0.006 0.000 1.058 212 H CA 0.395 56.513 56.048 0.116 0.000 1.092 212 H CB 1.324 31.244 29.762 0.263 0.000 0.873 212 H HN 0.231 nan 8.280 nan 0.000 0.301 213 G N 0.741 109.696 108.800 0.258 0.000 2.360 213 G HA2 0.330 4.290 3.960 0.000 0.000 0.276 213 G HA3 0.330 4.290 3.960 0.000 0.000 0.276 213 G C -1.991 172.869 174.900 -0.067 0.000 1.256 213 G CA 0.032 45.188 45.100 0.094 0.000 0.890 213 G HN 0.385 nan 8.290 nan 0.000 0.486 214 V N -0.772 119.035 119.914 -0.178 0.000 3.074 214 V HA 0.932 5.052 4.120 0.000 0.000 0.314 214 V C -1.615 174.311 176.094 -0.280 0.000 1.117 214 V CA -1.014 61.135 62.300 -0.252 0.000 1.014 214 V CB 1.991 33.620 31.823 -0.323 0.000 1.057 214 V HN 0.738 nan 8.190 nan 0.000 0.438 215 F N 1.990 121.685 119.950 -0.425 0.000 2.556 215 F HA 0.867 5.394 4.527 0.000 0.000 0.314 215 F C 0.530 176.159 175.800 -0.284 0.000 1.106 215 F CA -0.062 57.701 58.000 -0.394 0.000 0.911 215 F CB 2.404 41.082 39.000 -0.537 0.000 1.190 215 F HN 0.705 nan 8.300 nan 0.000 0.448 216 G N 0.693 109.430 108.800 -0.105 0.000 2.574 216 G HA2 0.563 4.523 3.960 0.000 0.000 0.299 216 G HA3 0.563 4.523 3.960 0.000 0.000 0.299 216 G C -1.745 173.140 174.900 -0.024 0.000 1.298 216 G CA -0.805 44.253 45.100 -0.071 0.000 0.952 216 G HN 0.596 nan 8.290 nan 0.000 0.477 217 S N -1.150 114.550 115.700 -0.000 0.000 2.542 217 S HA 0.920 5.390 4.470 0.000 0.000 0.293 217 S C 0.018 174.652 174.600 0.056 0.000 1.089 217 S CA 0.171 58.382 58.200 0.017 0.000 0.961 217 S CB 1.645 64.847 63.200 0.004 0.000 1.062 217 S HN 1.756 nan 8.310 nan 0.000 0.483 218 G N 2.487 111.337 108.800 0.084 0.000 2.559 218 G HA2 0.515 4.475 3.960 0.000 0.000 0.291 218 G HA3 0.515 4.475 3.960 0.000 0.000 0.291 218 G C -2.874 172.095 174.900 0.115 0.000 1.424 218 G CA -0.871 44.288 45.100 0.099 0.000 0.786 218 G HN 0.408 nan 8.290 nan 0.000 0.485 219 P HA 0.079 nan 4.420 nan 0.000 0.218 219 P C 0.999 178.370 177.300 0.119 0.000 1.152 219 P CA 1.579 64.740 63.100 0.101 0.000 0.826 219 P CB 0.165 31.911 31.700 0.076 0.000 0.790 220 T N -4.818 109.811 114.554 0.126 0.000 2.887 220 T HA 0.370 4.720 4.350 0.000 0.000 0.292 220 T C 0.798 175.604 174.700 0.175 0.000 1.087 220 T CA -0.830 61.357 62.100 0.146 0.000 1.009 220 T CB 0.760 69.690 68.868 0.103 0.000 1.203 220 T HN -0.309 nan 8.240 nan 0.000 0.518 221 L N 0.988 122.332 121.223 0.202 0.000 1.989 221 L HA -0.021 4.319 4.340 0.000 0.000 0.211 221 L C 2.217 179.208 176.870 0.202 0.000 1.071 221 L CA 1.941 56.905 54.840 0.207 0.000 0.749 221 L CB -1.400 40.781 42.059 0.204 0.000 0.890 221 L HN 0.771 nan 8.230 nan 0.000 0.431 222 D N -0.717 119.776 120.400 0.154 0.000 2.117 222 D HA -0.155 4.485 4.640 0.000 0.000 0.197 222 D C 2.122 178.539 176.300 0.194 0.000 0.987 222 D CA 0.966 55.053 54.000 0.145 0.000 0.829 222 D CB 0.080 40.931 40.800 0.085 0.000 0.961 222 D HN 0.428 nan 8.370 nan 0.000 0.460 223 E N 0.107 120.404 120.200 0.161 0.000 2.107 223 E HA -0.080 4.270 4.350 0.000 0.000 0.191 223 E C 2.062 178.765 176.600 0.172 0.000 0.982 223 E CA 0.884 57.377 56.400 0.153 0.000 0.809 223 E CB -0.395 29.376 29.700 0.120 0.000 0.756 223 E HN 0.278 nan 8.360 nan 0.000 0.459 224 T N 1.473 116.136 114.554 0.182 0.000 2.737 224 T HA -0.121 4.229 4.350 0.000 0.000 0.265 224 T C 1.643 176.457 174.700 0.189 0.000 1.038 224 T CA 0.976 63.171 62.100 0.158 0.000 1.144 224 T CB -0.513 68.447 68.868 0.154 0.000 0.866 224 T HN 0.146 nan 8.240 nan 0.000 0.434 225 F N 2.053 122.076 119.950 0.121 0.000 2.126 225 F HA -0.028 4.499 4.527 0.000 0.000 0.299 225 F C 2.422 178.323 175.800 0.168 0.000 1.096 225 F CA 1.393 59.492 58.000 0.164 0.000 1.255 225 F CB -0.621 38.477 39.000 0.163 0.000 0.997 225 F HN 0.198 nan 8.300 nan 0.000 0.479 226 G N 0.342 109.388 108.800 0.409 0.000 2.432 226 G HA2 -0.283 3.677 3.960 0.000 0.000 0.219 226 G HA3 -0.283 3.677 3.960 0.000 0.000 0.219 226 G C 1.519 176.520 174.900 0.168 0.000 1.135 226 G CA 0.972 46.249 45.100 0.294 0.000 0.767 226 G HN 0.445 nan 8.290 nan 0.000 0.550 227 L N 0.546 121.845 121.223 0.126 0.000 2.027 227 L HA 0.136 4.476 4.340 0.000 0.000 0.206 227 L C 2.630 179.492 176.870 -0.013 0.000 1.074 227 L CA 1.399 56.296 54.840 0.094 0.000 0.745 227 L CB -0.398 41.707 42.059 0.077 0.000 0.898 227 L HN 0.233 nan 8.230 nan 0.000 0.433 228 I N -0.268 120.235 120.570 -0.112 0.000 2.252 228 I HA -0.249 3.921 4.170 0.000 0.000 0.245 228 I C 2.167 178.122 176.117 -0.269 0.000 1.102 228 I CA 1.519 62.650 61.300 -0.282 0.000 1.385 228 I CB -0.498 37.256 38.000 -0.410 0.000 1.064 228 I HN 0.345 nan 8.210 nan 0.000 0.414 229 D N 0.609 120.931 120.400 -0.131 0.000 2.149 229 D HA -0.165 4.475 4.640 0.000 0.000 0.198 229 D C 2.090 178.450 176.300 0.100 0.000 0.990 229 D CA 1.540 55.594 54.000 0.090 0.000 0.839 229 D CB 0.044 40.990 40.800 0.245 0.000 0.948 229 D HN 0.193 nan 8.370 nan 0.000 0.460 230 T N -0.280 114.344 114.554 0.117 0.000 2.674 230 T HA -0.121 4.229 4.350 0.000 0.000 0.265 230 T C 1.965 176.789 174.700 0.207 0.000 1.039 230 T CA 1.756 63.965 62.100 0.183 0.000 1.150 230 T CB -0.587 68.436 68.868 0.258 0.000 0.864 230 T HN 0.243 nan 8.240 nan 0.000 0.427 231 A N 1.433 124.332 122.820 0.133 0.000 1.908 231 A HA -0.164 4.156 4.320 0.000 0.000 0.218 231 A C 2.199 179.771 177.584 -0.021 0.000 1.181 231 A CA 2.126 54.162 52.037 -0.001 0.000 0.627 231 A CB -0.605 18.175 19.000 -0.366 0.000 0.818 231 A HN 0.509 nan 8.150 nan 0.000 0.445 232 E N -0.067 120.073 120.200 -0.100 0.000 2.208 232 E HA -0.145 4.205 4.350 0.000 0.000 0.193 232 E C 1.882 178.507 176.600 0.041 0.000 0.988 232 E CA 1.522 57.862 56.400 -0.099 0.000 0.828 232 E CB -0.111 29.409 29.700 -0.299 0.000 0.763 232 E HN 0.438 nan 8.360 nan 0.000 0.478 233 K N 0.040 120.493 120.400 0.089 0.000 2.057 233 K HA 0.001 4.321 4.320 0.000 0.000 0.206 233 K C 2.176 178.825 176.600 0.082 0.000 1.050 233 K CA 1.626 57.976 56.287 0.104 0.000 0.935 233 K CB -0.913 31.656 32.500 0.114 0.000 0.715 233 K HN 0.088 nan 8.250 nan 0.000 0.439 234 S N -0.384 115.376 115.700 0.101 0.000 2.356 234 S HA -0.096 4.374 4.470 0.000 0.000 0.223 234 S C 1.965 176.603 174.600 0.063 0.000 1.032 234 S CA 1.393 59.652 58.200 0.098 0.000 1.005 234 S CB -0.609 62.697 63.200 0.177 0.000 0.867 234 S HN 0.462 nan 8.310 nan 0.000 0.449 235 A N 0.930 123.792 122.820 0.071 0.000 1.908 235 A HA -0.184 4.136 4.320 0.000 0.000 0.218 235 A C 2.171 179.779 177.584 0.041 0.000 1.181 235 A CA 1.919 53.995 52.037 0.064 0.000 0.627 235 A CB -0.999 18.046 19.000 0.075 0.000 0.818 235 A HN 0.746 nan 8.150 nan 0.000 0.445 236 Q N -0.219 119.608 119.800 0.046 0.000 2.096 236 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 236 Q C 1.980 177.985 176.000 0.008 0.000 0.982 236 Q CA 2.127 57.956 55.803 0.043 0.000 0.850 236 Q CB -0.249 28.528 28.738 0.066 0.000 0.901 236 Q HN 0.416 nan 8.270 nan 0.000 0.422 237 V N 1.212 121.124 119.914 -0.004 0.000 2.295 237 V HA -0.303 3.817 4.120 0.000 0.000 0.246 237 V C 2.408 178.427 176.094 -0.124 0.000 1.049 237 V CA 1.733 64.007 62.300 -0.043 0.000 1.024 237 V CB -0.615 31.190 31.823 -0.030 0.000 0.648 237 V HN 0.397 nan 8.190 nan 0.000 0.447 238 L N -0.407 120.721 121.223 -0.159 0.000 2.012 238 L HA -0.185 4.155 4.340 0.000 0.000 0.210 238 L C 2.513 179.158 176.870 -0.375 0.000 1.073 238 L CA 1.359 55.963 54.840 -0.394 0.000 0.748 238 L CB -0.876 41.013 42.059 -0.283 0.000 0.891 238 L HN 0.192 nan 8.230 nan 0.000 0.431 239 V N -0.019 119.843 119.914 -0.086 0.000 2.392 239 V HA -0.320 3.800 4.120 0.000 0.000 0.249 239 V C 2.507 178.595 176.094 -0.010 0.000 1.059 239 V CA 1.901 64.219 62.300 0.029 0.000 1.051 239 V CB -0.571 31.293 31.823 0.068 0.000 0.658 239 V HN 0.429 nan 8.190 nan 0.000 0.455 240 K N -0.516 119.856 120.400 -0.047 0.000 2.057 240 K HA -0.092 4.228 4.320 0.000 0.000 0.206 240 K C 2.050 178.614 176.600 -0.061 0.000 1.050 240 K CA 1.216 57.483 56.287 -0.033 0.000 0.935 240 K CB -0.343 32.140 32.500 -0.028 0.000 0.715 240 K HN 0.321 nan 8.250 nan 0.000 0.439 241 V N 0.741 120.562 119.914 -0.154 0.000 2.295 241 V HA -0.272 3.848 4.120 0.000 0.000 0.246 241 V C 1.908 177.942 176.094 -0.100 0.000 1.049 241 V CA 1.709 63.903 62.300 -0.176 0.000 1.024 241 V CB -0.635 31.011 31.823 -0.296 0.000 0.648 241 V HN 0.308 nan 8.190 nan 0.000 0.447 242 Y N 0.216 120.516 120.300 -0.001 0.000 2.274 242 Y HA -0.186 4.364 4.550 0.000 0.000 0.290 242 Y C 2.764 178.664 175.900 0.000 0.000 1.145 242 Y CA 0.974 59.072 58.100 -0.003 0.000 1.203 242 Y CB -0.287 38.168 38.460 -0.008 0.000 0.984 242 Y HN 0.196 nan 8.280 nan 0.000 0.533 243 S N -0.136 115.643 115.700 0.132 0.000 2.474 243 S HA -0.102 4.368 4.470 0.000 0.000 0.235 243 S C 1.528 176.160 174.600 0.053 0.000 0.997 243 S CA 0.927 59.173 58.200 0.077 0.000 0.949 243 S CB -0.196 63.035 63.200 0.050 0.000 0.766 243 S HN 0.441 nan 8.310 nan 0.000 0.517 244 M N 0.267 119.894 119.600 0.044 0.000 2.431 244 M HA 0.205 4.686 4.480 0.000 0.000 0.237 244 M C 1.418 177.742 176.300 0.039 0.000 1.130 244 M CA 0.286 55.603 55.300 0.029 0.000 1.002 244 M CB 0.529 33.135 32.600 0.010 0.000 1.524 244 M HN 0.479 nan 8.290 nan 0.000 0.482 245 G N 0.137 108.976 108.800 0.064 0.000 2.201 245 G HA2 -0.045 3.915 3.960 0.000 0.000 0.212 245 G HA3 -0.045 3.915 3.960 0.000 0.000 0.212 245 G C 0.363 175.317 174.900 0.090 0.000 0.994 245 G CA -0.351 44.786 45.100 0.063 0.000 0.644 245 G HN 0.887 nan 8.290 nan 0.000 0.508 246 G N -0.830 108.046 108.800 0.126 0.000 2.497 246 G HA2 0.309 4.269 3.960 0.000 0.000 0.686 246 G HA3 0.309 4.269 3.960 0.000 0.000 0.686 246 G C -0.158 174.797 174.900 0.092 0.000 1.288 246 G CA -0.121 45.086 45.100 0.177 0.000 0.899 246 G HN 0.992 nan 8.290 nan 0.000 0.608 247 M N 1.021 120.681 119.600 0.100 0.000 2.246 247 M HA 0.215 4.695 4.480 0.000 0.000 0.350 247 M C 1.611 177.935 176.300 0.040 0.000 1.406 247 M CA 0.489 55.816 55.300 0.045 0.000 1.089 247 M CB 0.948 33.579 32.600 0.052 0.000 1.782 247 M HN 0.713 nan 8.290 nan 0.000 0.457 248 K N 2.833 123.248 120.400 0.024 0.000 2.352 248 K HA 0.076 4.396 4.320 0.000 0.000 0.194 248 K C 0.030 176.642 176.600 0.019 0.000 1.038 248 K CA 0.488 56.788 56.287 0.022 0.000 1.023 248 K CB 0.702 33.212 32.500 0.017 0.000 0.840 248 K HN 0.724 nan 8.250 nan 0.000 0.519 249 Q N -0.114 119.696 119.800 0.016 0.000 2.534 249 Q HA 0.374 4.714 4.340 0.000 0.000 0.290 249 Q C -1.215 174.794 176.000 0.015 0.000 0.991 249 Q CA -0.758 55.054 55.803 0.016 0.000 0.783 249 Q CB 1.890 30.636 28.738 0.012 0.000 1.470 249 Q HN 0.020 nan 8.270 nan 0.000 0.406 250 T N -0.678 113.887 114.554 0.019 0.000 2.677 250 T HA 0.500 4.850 4.350 0.000 0.000 0.305 250 T C -1.154 173.561 174.700 0.025 0.000 1.569 250 T CA -0.695 61.418 62.100 0.021 0.000 0.984 250 T CB 0.991 69.877 68.868 0.031 0.000 1.629 250 T HN 0.551 nan 8.240 nan 0.000 0.494 251 I N 3.529 124.118 120.570 0.031 0.000 2.517 251 I HA 0.264 4.435 4.170 0.000 0.000 0.285 251 I C 1.169 177.312 176.117 0.043 0.000 1.106 251 I CA -0.201 61.118 61.300 0.031 0.000 1.402 251 I CB 0.986 39.004 38.000 0.031 0.000 1.399 251 I HN 0.664 nan 8.210 nan 0.000 0.535 252 S N 6.624 122.345 115.700 0.035 0.000 2.669 252 S HA 0.307 4.777 4.470 0.000 0.000 0.270 252 S C 1.166 175.794 174.600 0.046 0.000 1.225 252 S CA -0.690 57.534 58.200 0.040 0.000 0.991 252 S CB 1.707 64.924 63.200 0.029 0.000 0.987 252 S HN 0.713 nan 8.310 nan 0.000 0.552 253 R N 0.475 121.007 120.500 0.053 0.000 2.091 253 R HA -0.160 4.180 4.340 0.000 0.000 0.238 253 R C 2.216 178.537 176.300 0.035 0.000 1.136 253 R CA 1.973 58.108 56.100 0.059 0.000 0.959 253 R CB -0.617 29.720 30.300 0.062 0.000 0.856 253 R HN 0.954 nan 8.270 nan 0.000 0.437 254 E N 0.372 120.587 120.200 0.026 0.000 2.058 254 E HA -0.226 4.124 4.350 0.000 0.000 0.194 254 E C 1.665 178.269 176.600 0.006 0.000 0.997 254 E CA 1.642 58.051 56.400 0.015 0.000 0.801 254 E CB 0.058 29.767 29.700 0.014 0.000 0.746 254 E HN 0.461 nan 8.360 nan 0.000 0.450 255 E N 0.364 120.568 120.200 0.006 0.000 2.077 255 E HA -0.182 4.168 4.350 0.000 0.000 0.193 255 E C 2.325 178.912 176.600 -0.022 0.000 0.989 255 E CA 1.048 57.447 56.400 -0.003 0.000 0.800 255 E CB -0.087 29.615 29.700 0.003 0.000 0.746 255 E HN 0.301 nan 8.360 nan 0.000 0.452 256 L N 0.639 121.845 121.223 -0.030 0.000 2.042 256 L HA -0.234 4.106 4.340 0.000 0.000 0.210 256 L C 2.453 179.261 176.870 -0.102 0.000 1.076 256 L CA 1.079 55.863 54.840 -0.093 0.000 0.749 256 L CB -0.416 41.603 42.059 -0.068 0.000 0.893 256 L HN 0.173 nan 8.230 nan 0.000 0.432 257 I N -0.235 120.306 120.570 -0.049 0.000 2.179 257 I HA -0.288 3.882 4.170 0.000 0.000 0.242 257 I C 2.779 178.878 176.117 -0.031 0.000 1.088 257 I CA 1.268 62.545 61.300 -0.038 0.000 1.357 257 I CB -0.450 37.545 38.000 -0.009 0.000 1.051 257 I HN 0.196 nan 8.210 nan 0.000 0.409 258 A N 0.389 123.197 122.820 -0.019 0.000 1.933 258 A HA -0.207 4.113 4.320 0.000 0.000 0.218 258 A C 2.246 179.833 177.584 0.005 0.000 1.175 258 A CA 1.501 53.533 52.037 -0.009 0.000 0.628 258 A CB -0.756 18.241 19.000 -0.004 0.000 0.814 258 A HN 0.384 nan 8.150 nan 0.000 0.444 259 L N -0.018 121.208 121.223 0.005 0.000 2.017 259 L HA -0.011 4.329 4.340 0.000 0.000 0.208 259 L C 2.451 179.367 176.870 0.076 0.000 1.073 259 L CA 2.304 57.177 54.840 0.055 0.000 0.745 259 L CB -0.995 41.038 42.059 -0.043 0.000 0.894 259 L HN 0.302 nan 8.230 nan 0.000 0.432 260 G N -1.029 107.749 108.800 -0.037 0.000 2.422 260 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 260 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 260 G C 1.725 176.634 174.900 0.014 0.000 1.146 260 G CA 0.767 45.842 45.100 -0.041 0.000 0.769 260 G HN 0.352 nan 8.290 nan 0.000 0.547 261 K N -0.074 120.324 120.400 -0.002 0.000 2.025 261 K HA -0.072 4.248 4.320 0.000 0.000 0.207 261 K C 2.608 179.187 176.600 -0.036 0.000 1.049 261 K CA 1.198 57.476 56.287 -0.015 0.000 0.933 261 K CB -0.099 32.387 32.500 -0.022 0.000 0.714 261 K HN 0.162 nan 8.250 nan 0.000 0.438 262 R N 0.379 120.851 120.500 -0.046 0.000 2.120 262 R HA -0.086 4.254 4.340 0.000 0.000 0.234 262 R C 1.194 177.280 176.300 -0.357 0.000 1.123 262 R CA 1.440 57.414 56.100 -0.209 0.000 0.975 262 R CB -0.204 29.933 30.300 -0.271 0.000 0.866 262 R HN 0.065 nan 8.270 nan 0.000 0.446 263 F N -0.095 119.820 119.950 -0.058 0.000 2.641 263 F HA 0.376 4.903 4.527 0.000 0.000 0.302 263 F C 1.165 176.938 175.800 -0.046 0.000 1.098 263 F CA 0.241 58.209 58.000 -0.053 0.000 1.318 263 F CB 0.581 39.541 39.000 -0.067 0.000 1.035 263 F HN 0.223 nan 8.300 nan 0.000 0.551 264 G N 1.666 110.497 108.800 0.052 0.000 2.350 264 G HA2 -0.194 3.766 3.960 0.000 0.000 0.298 264 G HA3 -0.194 3.766 3.960 0.000 0.000 0.298 264 G C -0.525 174.400 174.900 0.042 0.000 1.037 264 G CA 0.223 45.339 45.100 0.028 0.000 1.074 264 G HN 0.248 nan 8.290 nan 0.000 0.511 265 V N 0.008 119.942 119.914 0.035 0.000 2.789 265 V HA 0.836 4.956 4.120 0.000 0.000 0.311 265 V C 0.362 176.452 176.094 -0.007 0.000 1.073 265 V CA 0.056 62.364 62.300 0.015 0.000 0.921 265 V CB 2.437 34.263 31.823 0.006 0.000 1.009 265 V HN 0.887 nan 8.190 nan 0.000 0.426 266 T N 5.886 120.445 114.554 0.008 0.000 2.801 266 T HA 0.558 4.908 4.350 0.000 0.000 0.306 266 T C -2.571 172.149 174.700 0.034 0.000 1.020 266 T CA -1.730 60.379 62.100 0.015 0.000 0.948 266 T CB 1.183 70.067 68.868 0.027 0.000 0.962 266 T HN 0.441 nan 8.240 nan 0.000 0.465 267 P HA 0.159 nan 4.420 nan 0.000 0.268 267 P C 0.020 177.478 177.300 0.263 0.000 1.204 267 P CA -0.749 62.378 63.100 0.046 0.000 0.768 267 P CB 0.306 31.902 31.700 -0.172 0.000 0.842 268 L N 2.923 124.426 121.223 0.467 0.000 2.700 268 L HA -0.039 4.301 4.340 0.000 0.000 0.276 268 L C 1.510 178.560 176.870 0.300 0.000 1.200 268 L CA 0.544 55.598 54.840 0.357 0.000 0.951 268 L CB -0.537 41.728 42.059 0.343 0.000 1.226 268 L HN 0.575 nan 8.230 nan 0.000 0.489 269 A N 3.433 126.363 122.820 0.183 0.000 1.865 269 A HA -0.229 4.091 4.320 0.000 0.000 0.217 269 A C 2.200 179.859 177.584 0.125 0.000 1.191 269 A CA 2.145 54.267 52.037 0.142 0.000 0.623 269 A CB -1.018 18.039 19.000 0.095 0.000 0.826 269 A HN 0.991 nan 8.150 nan 0.000 0.444 270 S N 0.481 116.239 115.700 0.097 0.000 2.374 270 S HA -0.122 4.348 4.470 0.000 0.000 0.227 270 S C 2.073 176.705 174.600 0.053 0.000 1.037 270 S CA 1.646 59.884 58.200 0.063 0.000 1.024 270 S CB -0.864 62.361 63.200 0.043 0.000 0.861 270 S HN 1.023 nan 8.310 nan 0.000 0.456 271 A N 1.345 124.187 122.820 0.037 0.000 1.968 271 A HA 0.261 4.581 4.320 0.000 0.000 0.217 271 A C 2.255 179.927 177.584 0.147 0.000 1.169 271 A CA 0.933 52.947 52.037 -0.037 0.000 0.638 271 A CB -0.633 18.116 19.000 -0.419 0.000 0.812 271 A HN 0.509 nan 8.150 nan 0.000 0.446 272 L N -0.939 120.453 121.223 0.281 0.000 2.156 272 L HA -0.115 4.225 4.340 0.000 0.000 0.208 272 L C 2.941 179.901 176.870 0.150 0.000 1.095 272 L CA 1.110 56.116 54.840 0.276 0.000 0.770 272 L CB -0.481 41.721 42.059 0.239 0.000 0.914 272 L HN 0.467 nan 8.230 nan 0.000 0.439 273 A N -0.157 122.730 122.820 0.112 0.000 1.972 273 A HA -0.104 4.217 4.320 0.000 0.000 0.219 273 A C 1.234 178.856 177.584 0.063 0.000 1.169 273 A CA 0.597 52.679 52.037 0.075 0.000 0.635 273 A CB -0.341 18.694 19.000 0.059 0.000 0.810 273 A HN 0.215 nan 8.150 nan 0.000 0.446 274 L N 0.000 121.260 121.223 0.062 0.000 2.949 274 L HA 0.000 4.340 4.340 0.000 0.000 0.249 274 L CA 0.000 54.868 54.840 0.046 0.000 0.813 274 L CB 0.000 42.080 42.059 0.035 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502