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 3fr3_1_A DATA FIRST_RESID 4 DATA SEQUENCE NIVLYYFDAR GKAELIRLIF AYLGIEYTDK RFGVNGDAFV EFKNFKKEKD DATA SEQUENCE TPFEQVPILQ IGDLILAQSQ AIVRYLSKKY NICGESELNE FYADMIFCGV DATA SEQUENCE QDIHYKFNNT AANETTFLNE DLPKWSGYFE KLLKKNHTNN NNDKYYFVGN DATA SEQUENCE NLTYADLAVF NLYDDIETKY PSSLKNFPLL KAHNEFISNL PNIKNYITNR DATA SEQUENCE K 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.519 175.510 0.014 0.000 1.280 4 N CA 0.000 53.057 53.050 0.011 0.000 0.885 4 N CB 0.000 38.500 38.487 0.021 0.000 1.341 5 I N 2.327 122.887 120.570 -0.017 0.000 2.354 5 I HA 0.498 4.194 4.170 -0.790 0.000 0.292 5 I C -0.609 175.496 176.117 -0.020 0.000 0.989 5 I CA -1.056 60.230 61.300 -0.024 0.000 1.188 5 I CB 2.030 39.955 38.000 -0.125 0.000 1.342 5 I HN -0.229 nan 8.210 nan 0.000 0.457 6 V N 6.806 126.709 119.914 -0.017 0.000 2.577 6 V HA 0.359 4.004 4.120 -0.790 0.000 0.303 6 V C -0.525 175.453 176.094 -0.194 0.000 1.042 6 V CA -0.695 61.506 62.300 -0.164 0.000 0.872 6 V CB 2.227 33.829 31.823 -0.369 0.000 0.998 6 V HN 0.446 nan 8.190 nan 0.000 0.423 7 L N 5.803 126.957 121.223 -0.115 0.000 2.282 7 L HA 0.625 4.491 4.340 -0.790 0.000 0.288 7 L C -1.232 175.479 176.870 -0.265 0.000 1.033 7 L CA 0.015 54.840 54.840 -0.026 0.000 0.807 7 L CB 0.706 42.877 42.059 0.186 0.000 1.209 7 L HN 0.562 nan 8.230 nan 0.000 0.423 8 Y N 5.709 125.981 120.300 -0.047 0.000 2.335 8 Y HA 0.577 4.652 4.550 -0.792 0.000 0.338 8 Y C -0.538 175.161 175.900 -0.335 0.000 0.977 8 Y CA -0.205 57.686 58.100 -0.348 0.000 1.114 8 Y CB 1.379 39.546 38.460 -0.488 0.000 1.182 8 Y HN 0.645 nan 8.280 nan 0.000 0.463 9 Y N 1.266 121.188 120.300 -0.629 0.000 2.764 9 Y HA 0.496 4.567 4.550 -0.798 0.000 0.331 9 Y C -1.138 174.335 175.900 -0.710 0.000 1.280 9 Y CA -1.888 55.902 58.100 -0.518 0.000 1.065 9 Y CB 1.259 39.611 38.460 -0.179 0.000 1.319 9 Y HN 0.456 nan 8.280 nan 0.000 0.453 10 F N 1.132 120.582 119.950 -0.834 0.000 2.408 10 F HA 0.126 4.177 4.527 -0.794 0.000 0.303 10 F C 0.560 176.246 175.800 -0.190 0.000 1.268 10 F CA 0.104 57.833 58.000 -0.450 0.000 1.218 10 F CB 0.265 38.941 39.000 -0.539 0.000 1.283 10 F HN 0.407 nan 8.300 nan 0.000 0.545 11 D N 0.992 121.483 120.400 0.152 0.000 2.558 11 D HA 0.485 4.651 4.640 -0.790 0.000 0.221 11 D C -0.877 175.503 176.300 0.134 0.000 1.143 11 D CA 0.291 54.363 54.000 0.119 0.000 1.010 11 D CB -0.442 40.417 40.800 0.098 0.000 1.068 11 D HN 0.656 nan 8.370 nan 0.000 0.511 12 A N 2.918 125.866 122.820 0.213 0.000 2.586 12 A HA 0.477 4.323 4.320 -0.790 0.000 0.291 12 A C 0.536 178.305 177.584 0.308 0.000 1.062 12 A CA -0.750 51.424 52.037 0.229 0.000 0.666 12 A CB 1.131 20.261 19.000 0.216 0.000 1.281 12 A HN 0.284 nan 8.150 nan 0.000 0.421 13 R N 0.314 120.938 120.500 0.207 0.000 2.036 13 R HA 0.356 4.222 4.340 -0.790 0.000 0.216 13 R C 1.750 178.103 176.300 0.089 0.000 1.241 13 R CA 1.291 57.475 56.100 0.142 0.000 0.964 13 R CB -0.694 29.677 30.300 0.120 0.000 0.828 13 R HN 1.763 nan 8.270 nan 0.000 0.468 14 G N 1.323 110.174 108.800 0.085 0.000 2.634 14 G HA2 -0.411 3.074 3.960 -0.790 0.000 0.309 14 G HA3 -0.411 3.074 3.960 -0.790 0.000 0.309 14 G C 0.417 175.258 174.900 -0.098 0.000 1.265 14 G CA 0.939 46.069 45.100 0.049 0.000 0.998 14 G HN 0.393 nan 8.290 nan 0.000 0.551 15 K N 1.219 121.524 120.400 -0.158 0.000 2.525 15 K HA 0.401 4.247 4.320 -0.790 0.000 0.192 15 K C 2.472 178.794 176.600 -0.463 0.000 1.029 15 K CA 0.905 57.050 56.287 -0.235 0.000 1.029 15 K CB 0.020 32.505 32.500 -0.024 0.000 0.814 15 K HN 0.556 nan 8.250 nan 0.000 0.503 16 A N 0.495 122.840 122.820 -0.792 0.000 2.115 16 A HA -0.013 3.833 4.320 -0.790 0.000 0.211 16 A C 1.875 179.304 177.584 -0.260 0.000 1.169 16 A CA 0.429 52.118 52.037 -0.581 0.000 0.787 16 A CB 0.093 18.655 19.000 -0.730 0.000 0.858 16 A HN 0.114 nan 8.150 nan 0.000 0.474 17 E N 0.041 120.150 120.200 -0.153 0.000 2.072 17 E HA -0.145 3.731 4.350 -0.790 0.000 0.191 17 E C 1.747 178.327 176.600 -0.034 0.000 0.985 17 E CA 1.035 57.426 56.400 -0.016 0.000 0.801 17 E CB -0.329 29.413 29.700 0.071 0.000 0.750 17 E HN 0.385 nan 8.360 nan 0.000 0.452 18 L N 0.427 121.626 121.223 -0.040 0.000 2.079 18 L HA -0.119 3.747 4.340 -0.790 0.000 0.210 18 L C 2.008 178.758 176.870 -0.199 0.000 1.081 18 L CA 1.651 56.455 54.840 -0.061 0.000 0.752 18 L CB -0.462 41.591 42.059 -0.009 0.000 0.896 18 L HN 0.262 nan 8.230 nan 0.000 0.433 19 I N -0.964 119.446 120.570 -0.268 0.000 2.252 19 I HA -0.277 3.419 4.170 -0.790 0.000 0.245 19 I C 2.591 178.350 176.117 -0.596 0.000 1.102 19 I CA 1.100 62.103 61.300 -0.494 0.000 1.385 19 I CB -0.337 37.389 38.000 -0.456 0.000 1.064 19 I HN 0.223 nan 8.210 nan 0.000 0.414 20 R N 0.641 120.946 120.500 -0.325 0.000 2.081 20 R HA -0.139 3.727 4.340 -0.790 0.000 0.235 20 R C 2.333 178.381 176.300 -0.419 0.000 1.131 20 R CA 1.283 57.251 56.100 -0.219 0.000 0.960 20 R CB -0.507 29.806 30.300 0.022 0.000 0.856 20 R HN 0.321 nan 8.270 nan 0.000 0.436 21 L N 0.439 121.444 121.223 -0.363 0.000 2.079 21 L HA -0.198 3.668 4.340 -0.790 0.000 0.210 21 L C 2.378 179.123 176.870 -0.207 0.000 1.081 21 L CA 1.292 55.942 54.840 -0.317 0.000 0.752 21 L CB -0.361 41.647 42.059 -0.086 0.000 0.896 21 L HN 0.180 nan 8.230 nan 0.000 0.433 22 I N -1.324 119.102 120.570 -0.240 0.000 2.252 22 I HA -0.290 3.406 4.170 -0.790 0.000 0.245 22 I C 2.284 178.335 176.117 -0.109 0.000 1.102 22 I CA 1.251 62.442 61.300 -0.182 0.000 1.385 22 I CB -0.221 37.583 38.000 -0.327 0.000 1.064 22 I HN 0.096 nan 8.210 nan 0.000 0.414 23 F N 0.957 120.773 119.950 -0.224 0.000 2.186 23 F HA -0.128 3.927 4.527 -0.787 0.000 0.299 23 F C 2.593 178.315 175.800 -0.130 0.000 1.090 23 F CA 0.899 58.758 58.000 -0.236 0.000 1.307 23 F CB -1.310 37.432 39.000 -0.431 0.000 1.019 23 F HN 0.005 nan 8.300 nan 0.000 0.489 24 A N -0.633 122.208 122.820 0.035 0.000 1.883 24 A HA -0.284 3.562 4.320 -0.790 0.000 0.217 24 A C 2.159 179.749 177.584 0.011 0.000 1.186 24 A CA 1.727 53.759 52.037 -0.009 0.000 0.624 24 A CB -1.610 17.264 19.000 -0.211 0.000 0.822 24 A HN 0.438 nan 8.150 nan 0.000 0.444 25 Y N 0.536 120.778 120.300 -0.096 0.000 2.165 25 Y HA -0.136 3.940 4.550 -0.789 0.000 0.286 25 Y C 1.793 177.657 175.900 -0.060 0.000 1.155 25 Y CA 1.915 59.968 58.100 -0.079 0.000 1.164 25 Y CB -0.278 38.130 38.460 -0.086 0.000 0.978 25 Y HN 0.206 nan 8.280 nan 0.000 0.513 26 L N -0.404 120.752 121.223 -0.111 0.000 2.552 26 L HA 0.138 4.004 4.340 -0.790 0.000 0.227 26 L C 1.687 178.437 176.870 -0.200 0.000 1.146 26 L CA 0.652 55.365 54.840 -0.212 0.000 0.858 26 L CB -0.811 41.142 42.059 -0.177 0.000 0.969 26 L HN 0.458 nan 8.230 nan 0.000 0.451 27 G N 1.384 110.107 108.800 -0.128 0.000 2.249 27 G HA2 -0.295 3.191 3.960 -0.790 0.000 0.273 27 G HA3 -0.295 3.191 3.960 -0.790 0.000 0.273 27 G C 0.112 174.960 174.900 -0.087 0.000 1.036 27 G CA -0.037 45.009 45.100 -0.091 0.000 0.824 27 G HN 0.326 nan 8.290 nan 0.000 0.504 28 I N 0.886 121.408 120.570 -0.079 0.000 2.342 28 I HA 0.556 4.252 4.170 -0.790 0.000 0.291 28 I C 0.918 176.974 176.117 -0.102 0.000 1.010 28 I CA 0.006 61.218 61.300 -0.146 0.000 1.308 28 I CB 1.043 38.902 38.000 -0.235 0.000 1.400 28 I HN 0.378 nan 8.210 nan 0.000 0.488 29 E N 7.427 127.565 120.200 -0.103 0.000 2.338 29 E HA 0.412 4.288 4.350 -0.790 0.000 0.272 29 E C -1.051 175.499 176.600 -0.083 0.000 1.029 29 E CA -0.122 56.233 56.400 -0.076 0.000 0.872 29 E CB 1.048 30.697 29.700 -0.084 0.000 1.015 29 E HN 0.597 nan 8.360 nan 0.000 0.417 30 Y N -2.307 117.821 120.300 -0.287 0.000 2.677 30 Y HA 0.663 4.740 4.550 -0.790 0.000 0.334 30 Y C -0.354 175.430 175.900 -0.194 0.000 1.196 30 Y CA -1.216 56.696 58.100 -0.314 0.000 1.059 30 Y CB 0.867 38.987 38.460 -0.567 0.000 1.315 30 Y HN 0.305 nan 8.280 nan 0.000 0.455 31 T N 2.117 116.546 114.554 -0.207 0.000 2.767 31 T HA 0.187 4.063 4.350 -0.790 0.000 0.288 31 T C -1.165 173.395 174.700 -0.232 0.000 0.963 31 T CA -0.180 61.756 62.100 -0.274 0.000 1.019 31 T CB 0.543 69.310 68.868 -0.169 0.000 0.923 31 T HN 0.595 nan 8.240 nan 0.000 0.468 32 D N 2.968 123.178 120.400 -0.317 0.000 2.500 32 D HA 0.215 4.381 4.640 -0.790 0.000 0.219 32 D C -0.138 176.092 176.300 -0.116 0.000 1.137 32 D CA -0.640 53.298 54.000 -0.103 0.000 0.946 32 D CB 0.340 41.080 40.800 -0.099 0.000 1.022 32 D HN 0.113 nan 8.370 nan 0.000 0.518 33 K N 2.538 122.822 120.400 -0.192 0.000 2.276 33 K HA 0.348 4.194 4.320 -0.790 0.000 0.285 33 K C -0.659 175.753 176.600 -0.313 0.000 1.062 33 K CA -0.338 55.810 56.287 -0.231 0.000 0.918 33 K CB 0.399 32.717 32.500 -0.303 0.000 1.055 33 K HN 0.224 nan 8.250 nan 0.000 0.477 34 R N 4.678 125.039 120.500 -0.231 0.000 2.409 34 R HA 0.330 4.196 4.340 -0.790 0.000 0.313 34 R C -0.710 175.508 176.300 -0.137 0.000 0.953 34 R CA -0.551 55.409 56.100 -0.233 0.000 0.849 34 R CB 0.927 31.198 30.300 -0.048 0.000 1.171 34 R HN 0.485 nan 8.270 nan 0.000 0.458 35 F N 1.343 121.253 119.950 -0.066 0.000 2.443 35 F HA 0.285 4.336 4.527 -0.794 0.000 0.353 35 F C 1.658 177.517 175.800 0.098 0.000 1.101 35 F CA 0.394 58.379 58.000 -0.024 0.000 1.226 35 F CB 1.299 40.195 39.000 -0.174 0.000 1.140 35 F HN 0.864 nan 8.300 nan 0.000 0.557 36 G N 1.485 110.464 108.800 0.298 0.000 2.141 36 G HA2 -0.267 3.219 3.960 -0.790 0.000 0.231 36 G HA3 -0.267 3.219 3.960 -0.790 0.000 0.231 36 G C 0.618 175.602 174.900 0.140 0.000 0.984 36 G CA 0.130 45.361 45.100 0.218 0.000 0.660 36 G HN 0.548 nan 8.290 nan 0.000 0.525 37 V N 0.142 120.128 119.914 0.120 0.000 2.427 37 V HA -0.113 3.532 4.120 -0.790 0.000 0.248 37 V C 2.225 178.360 176.094 0.068 0.000 1.051 37 V CA 2.464 64.812 62.300 0.079 0.000 1.048 37 V CB -0.216 31.644 31.823 0.060 0.000 0.666 37 V HN 0.599 nan 8.190 nan 0.000 0.456 38 N N -1.006 117.741 118.700 0.077 0.000 2.677 38 N HA 0.139 4.405 4.740 -0.790 0.000 0.242 38 N C 1.063 176.615 175.510 0.069 0.000 1.044 38 N CA 0.929 54.017 53.050 0.063 0.000 0.934 38 N CB 0.254 38.775 38.487 0.056 0.000 1.595 38 N HN 0.433 nan 8.380 nan 0.000 0.459 39 G N 0.542 109.394 108.800 0.085 0.000 2.531 39 G HA2 0.078 3.564 3.960 -0.790 0.000 0.253 39 G HA3 0.078 3.564 3.960 -0.790 0.000 0.253 39 G C -0.575 174.386 174.900 0.103 0.000 1.439 39 G CA -0.119 45.032 45.100 0.085 0.000 1.056 39 G HN -0.012 nan 8.290 nan 0.000 0.555 40 D N 0.337 120.800 120.400 0.105 0.000 2.325 40 D HA 0.354 4.520 4.640 -0.790 0.000 0.251 40 D C 1.404 177.809 176.300 0.176 0.000 1.196 40 D CA 0.179 54.256 54.000 0.129 0.000 0.866 40 D CB 1.519 42.394 40.800 0.124 0.000 1.101 40 D HN 0.255 nan 8.370 nan 0.000 0.476 41 A N 4.439 127.390 122.820 0.219 0.000 1.883 41 A HA -0.234 3.611 4.320 -0.790 0.000 0.217 41 A C 1.921 179.748 177.584 0.405 0.000 1.186 41 A CA 1.038 53.279 52.037 0.340 0.000 0.624 41 A CB -0.696 18.514 19.000 0.351 0.000 0.822 41 A HN 0.718 nan 8.150 nan 0.000 0.444 42 F N 0.394 120.471 119.950 0.211 0.000 2.146 42 F HA -0.125 3.925 4.527 -0.794 0.000 0.298 42 F C 2.225 178.123 175.800 0.164 0.000 1.096 42 F CA 1.802 59.941 58.000 0.231 0.000 1.275 42 F CB -0.052 39.027 39.000 0.131 0.000 1.008 42 F HN 0.034 nan 8.300 nan 0.000 0.480 43 V N 0.200 120.185 119.914 0.119 0.000 2.407 43 V HA -0.291 3.355 4.120 -0.790 0.000 0.248 43 V C 2.300 178.324 176.094 -0.116 0.000 1.055 43 V CA 2.275 64.555 62.300 -0.032 0.000 1.049 43 V CB -0.630 31.225 31.823 0.053 0.000 0.662 43 V HN 0.376 nan 8.190 nan 0.000 0.455 44 E N -0.787 119.381 120.200 -0.053 0.000 2.107 44 E HA -0.185 3.691 4.350 -0.790 0.000 0.191 44 E C 2.058 178.412 176.600 -0.411 0.000 0.982 44 E CA 1.124 57.445 56.400 -0.132 0.000 0.809 44 E CB -0.104 29.594 29.700 -0.003 0.000 0.756 44 E HN 0.665 nan 8.360 nan 0.000 0.459 45 F N 1.897 121.455 119.950 -0.653 0.000 2.102 45 F HA -0.220 3.834 4.527 -0.789 0.000 0.298 45 F C 2.453 177.969 175.800 -0.474 0.000 1.105 45 F CA 1.494 59.000 58.000 -0.823 0.000 1.239 45 F CB 0.043 38.810 39.000 -0.390 0.000 0.991 45 F HN -0.151 nan 8.300 nan 0.000 0.474 46 K N 0.464 120.479 120.400 -0.642 0.000 2.063 46 K HA -0.238 3.608 4.320 -0.790 0.000 0.208 46 K C 1.666 178.003 176.600 -0.438 0.000 1.048 46 K CA 1.924 57.812 56.287 -0.664 0.000 0.928 46 K CB -0.314 31.775 32.500 -0.685 0.000 0.713 46 K HN 0.271 nan 8.250 nan 0.000 0.442 47 N N 0.537 119.047 118.700 -0.318 0.000 2.142 47 N HA -0.159 4.107 4.740 -0.790 0.000 0.186 47 N C 1.580 176.963 175.510 -0.211 0.000 1.023 47 N CA 1.146 54.067 53.050 -0.215 0.000 0.852 47 N CB -0.525 37.882 38.487 -0.133 0.000 0.998 47 N HN 0.250 nan 8.380 nan 0.000 0.424 48 F N 2.193 121.897 119.950 -0.411 0.000 2.091 48 F HA -0.183 3.869 4.527 -0.792 0.000 0.299 48 F C 1.982 177.560 175.800 -0.369 0.000 1.103 48 F CA 1.565 59.336 58.000 -0.382 0.000 1.228 48 F CB -0.008 38.691 39.000 -0.503 0.000 0.984 48 F HN -0.084 nan 8.300 nan 0.000 0.477 49 K N 0.247 120.329 120.400 -0.529 0.000 2.209 49 K HA -0.163 3.683 4.320 -0.790 0.000 0.204 49 K C 1.973 178.303 176.600 -0.450 0.000 1.048 49 K CA 1.498 57.441 56.287 -0.573 0.000 0.940 49 K CB -0.145 32.028 32.500 -0.546 0.000 0.729 49 K HN 0.334 nan 8.250 nan 0.000 0.451 50 K N 0.619 120.800 120.400 -0.365 0.000 2.026 50 K HA -0.180 3.665 4.320 -0.790 0.000 0.208 50 K C 2.517 178.959 176.600 -0.262 0.000 1.048 50 K CA 1.844 57.973 56.287 -0.264 0.000 0.929 50 K CB -0.085 32.294 32.500 -0.203 0.000 0.713 50 K HN 0.277 nan 8.250 nan 0.000 0.439 51 E N 1.712 121.729 120.200 -0.304 0.000 2.230 51 E HA -0.013 3.863 4.350 -0.790 0.000 0.192 51 E C 0.409 176.807 176.600 -0.337 0.000 0.987 51 E CA 0.872 57.113 56.400 -0.264 0.000 0.841 51 E CB 0.029 nan 29.700 nan 0.000 0.783 51 E HN 0.070 nan 8.360 nan 0.000 0.481 52 K N 0.820 120.886 120.400 -0.557 0.000 2.270 52 K HA 0.352 4.198 4.320 -0.790 0.000 0.255 52 K C -1.512 174.824 176.600 -0.439 0.000 0.936 52 K CA -0.738 55.215 56.287 -0.557 0.000 0.809 52 K CB 1.904 33.823 32.500 -0.967 0.000 1.131 52 K HN 0.117 nan 8.250 nan 0.000 0.427 53 D N 2.172 122.406 120.400 -0.276 0.000 2.402 53 D HA 0.046 4.212 4.640 -0.790 0.000 0.235 53 D C -0.782 175.408 176.300 -0.184 0.000 1.226 53 D CA -0.034 53.842 54.000 -0.206 0.000 0.918 53 D CB 0.183 40.895 40.800 -0.146 0.000 1.043 53 D HN 0.524 nan 8.370 nan 0.000 0.506 54 T N 1.594 116.039 114.554 -0.182 0.000 2.867 54 T HA 0.463 4.339 4.350 -0.790 0.000 0.282 54 T C -1.295 173.313 174.700 -0.154 0.000 1.000 54 T CA -1.384 60.657 62.100 -0.099 0.000 1.042 54 T CB 1.830 70.707 68.868 0.014 0.000 0.973 54 T HN 0.122 nan 8.240 nan 0.000 0.465 55 P HA 0.089 nan 4.420 nan 0.000 0.219 55 P C 0.369 177.265 177.300 -0.673 0.000 1.150 55 P CA 0.952 63.702 63.100 -0.583 0.000 0.814 55 P CB 0.013 31.162 31.700 -0.918 0.000 0.787 56 F N -0.968 119.025 119.950 0.073 0.000 2.772 56 F HA 0.260 4.325 4.527 -0.770 0.000 0.316 56 F C 0.339 176.212 175.800 0.121 0.000 1.114 56 F CA -0.521 57.531 58.000 0.088 0.000 1.191 56 F CB -0.016 39.044 39.000 0.099 0.000 1.065 56 F HN -0.245 nan 8.300 nan 0.000 0.534 57 E N 1.047 121.381 120.200 0.223 0.000 2.440 57 E HA -0.254 3.621 4.350 -0.790 0.000 0.246 57 E C -0.356 176.517 176.600 0.455 0.000 1.165 57 E CA 0.473 57.007 56.400 0.223 0.000 0.726 57 E CB -1.407 28.363 29.700 0.118 0.000 1.271 57 E HN 0.606 nan 8.360 nan 0.000 0.397 58 Q N -0.584 119.512 119.800 0.494 0.000 2.451 58 Q HA 0.684 4.550 4.340 -0.790 0.000 0.281 58 Q C -0.283 176.008 176.000 0.484 0.000 1.099 58 Q CA -0.860 55.252 55.803 0.515 0.000 0.806 58 Q CB 2.716 31.679 28.738 0.375 0.000 1.419 58 Q HN 0.118 nan 8.270 nan 0.000 0.427 59 V N -2.310 117.820 119.914 0.360 0.000 3.019 59 V HA 0.703 4.349 4.120 -0.790 0.000 0.317 59 V C -2.548 173.788 176.094 0.403 0.000 1.094 59 V CA -2.574 59.919 62.300 0.321 0.000 1.000 59 V CB 1.160 33.043 31.823 0.100 0.000 1.060 59 V HN 0.638 nan 8.190 nan 0.000 0.443 60 P HA 0.362 nan 4.420 nan 0.000 0.269 60 P C -1.040 176.418 177.300 0.264 0.000 1.209 60 P CA 0.060 63.332 63.100 0.286 0.000 0.776 60 P CB 0.707 32.448 31.700 0.067 0.000 0.876 61 I N 2.727 123.476 120.570 0.298 0.000 2.509 61 I HA 0.311 4.007 4.170 -0.790 0.000 0.293 61 I C -0.165 176.166 176.117 0.357 0.000 1.020 61 I CA -0.922 60.588 61.300 0.351 0.000 1.088 61 I CB 1.747 40.051 38.000 0.506 0.000 1.267 61 I HN 0.247 nan 8.210 nan 0.000 0.430 62 L N 6.398 127.781 121.223 0.267 0.000 2.325 62 L HA 0.447 4.313 4.340 -0.790 0.000 0.281 62 L C -0.387 176.625 176.870 0.237 0.000 1.004 62 L CA -0.072 54.911 54.840 0.238 0.000 0.823 62 L CB 1.426 43.599 42.059 0.190 0.000 1.236 62 L HN 0.640 nan 8.230 nan 0.000 0.415 63 Q N 5.158 125.120 119.800 0.270 0.000 2.325 63 Q HA 0.581 4.447 4.340 -0.790 0.000 0.262 63 Q C -1.437 174.658 176.000 0.157 0.000 0.968 63 Q CA -0.426 55.520 55.803 0.239 0.000 0.877 63 Q CB 1.215 30.173 28.738 0.367 0.000 1.253 63 Q HN 0.732 nan 8.270 nan 0.000 0.448 64 I N 4.739 125.385 120.570 0.126 0.000 2.420 64 I HA 0.374 4.069 4.170 -0.790 0.000 0.282 64 I C 0.863 177.031 176.117 0.086 0.000 1.019 64 I CA -0.320 61.044 61.300 0.106 0.000 1.130 64 I CB 1.202 39.283 38.000 0.135 0.000 1.262 64 I HN 1.014 nan 8.210 nan 0.000 0.454 65 G N 5.615 114.459 108.800 0.074 0.000 2.602 65 G HA2 -0.320 3.166 3.960 -0.790 0.000 0.310 65 G HA3 -0.320 3.166 3.960 -0.790 0.000 0.310 65 G C 0.577 175.517 174.900 0.066 0.000 1.183 65 G CA 0.664 45.800 45.100 0.061 0.000 0.979 65 G HN 0.561 nan 8.290 nan 0.000 0.545 66 D N 0.380 120.810 120.400 0.051 0.000 2.367 66 D HA 0.212 4.377 4.640 -0.790 0.000 0.207 66 D C 1.024 177.347 176.300 0.038 0.000 1.034 66 D CA -0.008 54.017 54.000 0.042 0.000 0.861 66 D CB 0.181 40.996 40.800 0.024 0.000 0.943 66 D HN 0.245 nan 8.370 nan 0.000 0.515 67 L N 1.815 123.064 121.223 0.043 0.000 2.361 67 L HA 0.229 4.095 4.340 -0.790 0.000 0.278 67 L C -0.327 176.570 176.870 0.044 0.000 1.113 67 L CA 0.050 54.906 54.840 0.027 0.000 0.849 67 L CB 0.281 42.353 42.059 0.021 0.000 1.155 67 L HN -0.144 nan 8.230 nan 0.000 0.452 68 I N 6.937 127.524 120.570 0.028 0.000 2.304 68 I HA 0.252 3.948 4.170 -0.790 0.000 0.291 68 I C -0.570 175.561 176.117 0.023 0.000 1.018 68 I CA -0.408 60.925 61.300 0.054 0.000 1.260 68 I CB 0.720 38.735 38.000 0.025 0.000 1.390 68 I HN 0.471 nan 8.210 nan 0.000 0.475 69 L N 6.480 127.733 121.223 0.050 0.000 2.322 69 L HA 0.793 4.659 4.340 -0.790 0.000 0.281 69 L C 0.049 176.973 176.870 0.091 0.000 1.014 69 L CA -0.488 54.360 54.840 0.013 0.000 0.815 69 L CB 1.738 43.763 42.059 -0.056 0.000 1.247 69 L HN 0.612 nan 8.230 nan 0.000 0.421 70 A N 2.396 125.277 122.820 0.100 0.000 2.387 70 A HA 0.805 4.651 4.320 -0.790 0.000 0.303 70 A C -1.094 176.600 177.584 0.183 0.000 1.145 70 A CA -0.415 51.730 52.037 0.180 0.000 0.801 70 A CB 1.653 20.792 19.000 0.231 0.000 1.342 70 A HN 0.660 nan 8.150 nan 0.000 0.440 71 Q N -0.216 119.709 119.800 0.209 0.000 2.212 71 Q HA -0.130 3.736 4.340 -0.790 0.000 0.304 71 Q C 0.989 177.060 176.000 0.118 0.000 1.070 71 Q CA 0.768 56.672 55.803 0.168 0.000 0.679 71 Q CB -1.875 26.966 28.738 0.172 0.000 0.830 71 Q HN 1.607 nan 8.270 nan 0.000 0.321 72 S N 1.050 116.812 115.700 0.103 0.000 2.372 72 S HA -0.318 3.677 4.470 -0.790 0.000 0.227 72 S C 1.392 176.050 174.600 0.097 0.000 1.044 72 S CA 1.883 60.124 58.200 0.068 0.000 1.050 72 S CB -0.006 63.222 63.200 0.046 0.000 0.901 72 S HN 0.658 nan 8.310 nan 0.000 0.447 73 Q N 1.102 120.994 119.800 0.154 0.000 2.119 73 Q HA 0.064 3.930 4.340 -0.790 0.000 0.201 73 Q C 2.691 178.783 176.000 0.153 0.000 0.972 73 Q CA 1.326 57.290 55.803 0.268 0.000 0.847 73 Q CB -0.526 28.360 28.738 0.247 0.000 0.903 73 Q HN 0.802 nan 8.270 nan 0.000 0.433 74 A N 0.836 123.720 122.820 0.107 0.000 1.930 74 A HA -0.152 3.693 4.320 -0.790 0.000 0.217 74 A C 2.011 179.631 177.584 0.060 0.000 1.175 74 A CA 0.988 53.073 52.037 0.080 0.000 0.627 74 A CB -0.524 18.526 19.000 0.084 0.000 0.815 74 A HN 0.277 nan 8.150 nan 0.000 0.443 75 I N -0.602 119.995 120.570 0.046 0.000 2.179 75 I HA -0.217 3.479 4.170 -0.790 0.000 0.242 75 I C 2.370 178.480 176.117 -0.012 0.000 1.088 75 I CA 1.090 62.415 61.300 0.042 0.000 1.357 75 I CB -0.363 37.644 38.000 0.013 0.000 1.051 75 I HN 0.148 nan 8.210 nan 0.000 0.409 76 V N 0.785 120.634 119.914 -0.109 0.000 2.282 76 V HA -0.331 3.315 4.120 -0.790 0.000 0.249 76 V C 2.599 178.454 176.094 -0.398 0.000 1.057 76 V CA 2.021 64.145 62.300 -0.293 0.000 1.032 76 V CB -0.736 30.852 31.823 -0.392 0.000 0.645 76 V HN 0.369 nan 8.190 nan 0.000 0.447 77 R N -1.587 118.725 120.500 -0.313 0.000 2.092 77 R HA -0.169 3.697 4.340 -0.790 0.000 0.231 77 R C 2.320 178.516 176.300 -0.173 0.000 1.119 77 R CA 1.935 57.819 56.100 -0.360 0.000 0.970 77 R CB -0.450 29.764 30.300 -0.143 0.000 0.864 77 R HN 0.699 nan 8.270 nan 0.000 0.440 78 Y N 0.881 121.087 120.300 -0.157 0.000 2.145 78 Y HA -0.236 3.839 4.550 -0.792 0.000 0.286 78 Y C 1.866 177.710 175.900 -0.092 0.000 1.145 78 Y CA 1.240 59.284 58.100 -0.094 0.000 1.148 78 Y CB -0.070 38.364 38.460 -0.044 0.000 0.981 78 Y HN -0.076 nan 8.280 nan 0.000 0.507 79 L N -0.068 121.098 121.223 -0.095 0.000 2.046 79 L HA -0.202 3.664 4.340 -0.790 0.000 0.208 79 L C 2.527 179.344 176.870 -0.088 0.000 1.077 79 L CA 1.867 56.660 54.840 -0.078 0.000 0.747 79 L CB -1.538 40.512 42.059 -0.014 0.000 0.896 79 L HN 0.239 nan 8.230 nan 0.000 0.432 80 S N -0.820 114.766 115.700 -0.190 0.000 2.383 80 S HA -0.192 3.804 4.470 -0.790 0.000 0.227 80 S C 1.956 176.494 174.600 -0.103 0.000 1.026 80 S CA 1.251 59.362 58.200 -0.147 0.000 0.981 80 S CB 0.009 62.982 63.200 -0.379 0.000 0.818 80 S HN 0.371 nan 8.310 nan 0.000 0.472 81 K N 1.843 122.135 120.400 -0.180 0.000 2.031 81 K HA -0.023 3.823 4.320 -0.790 0.000 0.205 81 K C 2.120 178.568 176.600 -0.253 0.000 1.049 81 K CA 1.324 57.513 56.287 -0.163 0.000 0.939 81 K CB -0.154 32.255 32.500 -0.151 0.000 0.717 81 K HN 0.165 nan 8.250 nan 0.000 0.438 82 K N -0.664 119.465 120.400 -0.452 0.000 2.147 82 K HA -0.164 3.681 4.320 -0.790 0.000 0.205 82 K C 0.611 176.736 176.600 -0.791 0.000 1.049 82 K CA 1.513 57.377 56.287 -0.705 0.000 0.936 82 K CB -0.012 31.865 32.500 -1.038 0.000 0.722 82 K HN 0.294 nan 8.250 nan 0.000 0.446 83 Y N 0.854 121.094 120.300 -0.099 0.000 2.658 83 Y HA 0.227 4.302 4.550 -0.792 0.000 0.276 83 Y C -0.335 175.567 175.900 0.004 0.000 1.167 83 Y CA -0.770 57.310 58.100 -0.033 0.000 1.230 83 Y CB 0.433 38.889 38.460 -0.007 0.000 1.144 83 Y HN 0.093 nan 8.280 nan 0.000 0.529 84 N N 1.245 119.976 118.700 0.051 0.000 2.740 84 N HA -0.211 4.054 4.740 -0.790 0.000 0.248 84 N C -0.200 175.369 175.510 0.099 0.000 1.062 84 N CA 1.397 54.483 53.050 0.060 0.000 0.704 84 N CB -1.887 36.635 38.487 0.057 0.000 0.968 84 N HN 0.731 nan 8.380 nan 0.000 0.547 85 I N -3.520 117.119 120.570 0.114 0.000 3.424 85 I HA 0.343 4.039 4.170 -0.790 0.000 0.339 85 I C 1.112 177.346 176.117 0.194 0.000 1.549 85 I CA -0.747 60.629 61.300 0.127 0.000 1.049 85 I CB 0.035 38.111 38.000 0.126 0.000 1.439 85 I HN 0.181 nan 8.210 nan 0.000 0.500 86 C N -1.013 118.385 119.300 0.164 0.000 3.243 86 C HA 0.832 4.818 4.460 -0.790 0.000 0.286 86 C C 1.015 176.099 174.990 0.156 0.000 1.373 86 C CA -0.140 59.029 59.018 0.252 0.000 1.749 86 C CB -0.896 26.953 27.740 0.181 0.000 2.313 86 C HN 0.937 nan 8.230 nan 0.000 0.644 87 G N 0.911 109.767 108.800 0.093 0.000 2.650 87 G HA2 -0.013 3.473 3.960 -0.790 0.000 0.686 87 G HA3 -0.013 3.473 3.960 -0.790 0.000 0.686 87 G C -0.397 174.539 174.900 0.060 0.000 1.205 87 G CA -0.198 44.945 45.100 0.073 0.000 0.781 87 G HN 0.442 nan 8.290 nan 0.000 0.648 88 E N -0.521 119.709 120.200 0.050 0.000 2.548 88 E HA 0.322 4.198 4.350 -0.790 0.000 0.206 88 E C 0.751 177.375 176.600 0.041 0.000 1.005 88 E CA 0.530 56.952 56.400 0.037 0.000 0.951 88 E CB 0.697 30.410 29.700 0.022 0.000 1.035 88 E HN 0.889 nan 8.360 nan 0.000 0.470 89 S N -0.760 114.973 115.700 0.055 0.000 2.588 89 S HA 0.161 4.157 4.470 -0.790 0.000 0.275 89 S C 0.770 175.403 174.600 0.055 0.000 1.130 89 S CA -0.881 57.350 58.200 0.051 0.000 0.855 89 S CB 2.186 65.420 63.200 0.057 0.000 1.116 89 S HN 0.154 nan 8.310 nan 0.000 0.472 90 E N 0.279 120.503 120.200 0.040 0.000 2.097 90 E HA -0.218 3.658 4.350 -0.790 0.000 0.196 90 E C 1.516 178.138 176.600 0.038 0.000 1.000 90 E CA 1.388 57.811 56.400 0.038 0.000 0.804 90 E CB -0.214 29.496 29.700 0.017 0.000 0.740 90 E HN 0.578 nan 8.360 nan 0.000 0.454 91 L N 1.590 122.820 121.223 0.011 0.000 2.056 91 L HA -0.093 3.773 4.340 -0.790 0.000 0.207 91 L C 1.747 178.610 176.870 -0.011 0.000 1.078 91 L CA 1.916 56.719 54.840 -0.061 0.000 0.749 91 L CB -0.585 41.446 42.059 -0.046 0.000 0.901 91 L HN 0.163 nan 8.230 nan 0.000 0.433 92 N N -0.967 117.811 118.700 0.131 0.000 2.223 92 N HA -0.230 4.036 4.740 -0.790 0.000 0.185 92 N C 1.697 177.301 175.510 0.157 0.000 1.016 92 N CA 1.043 54.223 53.050 0.217 0.000 0.863 92 N CB -0.050 38.542 38.487 0.174 0.000 0.983 92 N HN 0.490 nan 8.380 nan 0.000 0.429 93 E N 0.737 121.008 120.200 0.119 0.000 2.051 93 E HA -0.224 3.651 4.350 -0.790 0.000 0.192 93 E C 1.765 178.429 176.600 0.107 0.000 0.991 93 E CA 0.857 57.331 56.400 0.124 0.000 0.799 93 E CB -0.092 29.677 29.700 0.116 0.000 0.748 93 E HN 0.328 nan 8.360 nan 0.000 0.449 94 F N 0.552 120.489 119.950 -0.021 0.000 2.095 94 F HA -0.253 3.801 4.527 -0.789 0.000 0.298 94 F C 1.782 177.580 175.800 -0.003 0.000 1.104 94 F CA 1.584 59.547 58.000 -0.062 0.000 1.232 94 F CB -0.609 38.260 39.000 -0.218 0.000 0.987 94 F HN 0.069 nan 8.300 nan 0.000 0.475 95 Y N 0.733 120.995 120.300 -0.064 0.000 2.165 95 Y HA -0.133 3.942 4.550 -0.793 0.000 0.286 95 Y C 2.709 178.497 175.900 -0.187 0.000 1.155 95 Y CA 0.967 58.980 58.100 -0.144 0.000 1.164 95 Y CB -1.609 36.904 38.460 0.088 0.000 0.978 95 Y HN 0.205 nan 8.280 nan 0.000 0.513 96 A N -0.217 122.610 122.820 0.013 0.000 1.902 96 A HA -0.228 3.618 4.320 -0.790 0.000 0.217 96 A C 2.120 179.579 177.584 -0.209 0.000 1.181 96 A CA 2.010 53.942 52.037 -0.176 0.000 0.623 96 A CB -0.791 18.047 19.000 -0.270 0.000 0.818 96 A HN 0.413 nan 8.150 nan 0.000 0.443 97 D N -0.686 119.675 120.400 -0.065 0.000 2.097 97 D HA -0.169 3.997 4.640 -0.790 0.000 0.197 97 D C 1.961 178.234 176.300 -0.044 0.000 0.984 97 D CA 1.585 55.639 54.000 0.090 0.000 0.826 97 D CB -0.319 40.503 40.800 0.036 0.000 0.973 97 D HN 0.428 nan 8.370 nan 0.000 0.460 98 M N -0.096 119.302 119.600 -0.337 0.000 2.080 98 M HA -0.189 3.817 4.480 -0.790 0.000 0.260 98 M C 2.167 178.448 176.300 -0.032 0.000 1.068 98 M CA 1.398 56.536 55.300 -0.269 0.000 1.109 98 M CB -0.123 32.204 32.600 -0.455 0.000 1.342 98 M HN 0.028 nan 8.290 nan 0.000 0.405 99 I N -0.387 120.178 120.570 -0.008 0.000 2.252 99 I HA -0.292 3.404 4.170 -0.790 0.000 0.245 99 I C 2.274 178.472 176.117 0.135 0.000 1.102 99 I CA 1.044 62.387 61.300 0.072 0.000 1.385 99 I CB -0.557 37.408 38.000 -0.058 0.000 1.064 99 I HN 0.293 nan 8.210 nan 0.000 0.414 100 F N 1.450 121.347 119.950 -0.088 0.000 2.126 100 F HA -0.277 3.793 4.527 -0.762 0.000 0.299 100 F C 2.527 178.367 175.800 0.067 0.000 1.096 100 F CA 1.174 59.169 58.000 -0.008 0.000 1.255 100 F CB -0.747 38.312 39.000 0.097 0.000 0.997 100 F HN 0.118 nan 8.300 nan 0.000 0.479 101 C N 0.337 119.611 119.300 -0.044 0.000 2.425 101 C HA -0.068 3.918 4.460 -0.790 0.000 0.277 101 C C 3.120 178.101 174.990 -0.014 0.000 1.280 101 C CA 1.199 60.140 59.018 -0.128 0.000 1.744 101 C CB -1.914 25.807 27.740 -0.033 0.000 1.989 101 C HN 0.679 nan 8.230 nan 0.000 0.491 102 G N 0.173 109.060 108.800 0.144 0.000 2.422 102 G HA2 -0.145 3.341 3.960 -0.790 0.000 0.218 102 G HA3 -0.145 3.341 3.960 -0.790 0.000 0.218 102 G C 1.686 176.787 174.900 0.336 0.000 1.146 102 G CA 1.167 46.483 45.100 0.360 0.000 0.769 102 G HN 0.391 nan 8.290 nan 0.000 0.547 103 V N 0.646 120.736 119.914 0.292 0.000 2.332 103 V HA -0.214 3.432 4.120 -0.790 0.000 0.248 103 V C 3.055 179.151 176.094 0.003 0.000 1.055 103 V CA 1.972 64.350 62.300 0.130 0.000 1.038 103 V CB -0.357 31.480 31.823 0.023 0.000 0.651 103 V HN 0.299 nan 8.190 nan 0.000 0.450 104 Q N -0.336 119.401 119.800 -0.104 0.000 2.096 104 Q HA -0.204 3.662 4.340 -0.790 0.000 0.204 104 Q C 2.011 177.969 176.000 -0.070 0.000 0.982 104 Q CA 1.743 57.474 55.803 -0.119 0.000 0.850 104 Q CB -0.751 27.828 28.738 -0.265 0.000 0.901 104 Q HN 0.624 nan 8.270 nan 0.000 0.422 105 D N 0.259 120.567 120.400 -0.154 0.000 2.087 105 D HA -0.135 4.031 4.640 -0.790 0.000 0.192 105 D C 1.922 177.999 176.300 -0.371 0.000 0.993 105 D CA 0.770 54.614 54.000 -0.261 0.000 0.828 105 D CB -0.265 40.326 40.800 -0.348 0.000 0.968 105 D HN 0.176 nan 8.370 nan 0.000 0.448 106 I N 0.464 120.647 120.570 -0.644 0.000 2.394 106 I HA -0.203 3.493 4.170 -0.790 0.000 0.251 106 I C 2.011 178.102 176.117 -0.043 0.000 1.136 106 I CA 1.408 62.391 61.300 -0.528 0.000 1.425 106 I CB -0.386 37.259 38.000 -0.592 0.000 1.079 106 I HN 0.017 nan 8.210 nan 0.000 0.425 107 H N -0.708 118.310 119.070 -0.086 0.000 2.353 107 H HA -0.236 3.846 4.556 -0.790 0.000 0.300 107 H C 2.017 177.378 175.328 0.055 0.000 1.090 107 H CA 2.099 58.156 56.048 0.014 0.000 1.327 107 H CB -0.586 29.166 29.762 -0.017 0.000 1.383 107 H HN 0.517 nan 8.280 nan 0.000 0.508 108 Y N 1.723 122.051 120.300 0.047 0.000 2.081 108 Y HA -0.274 4.251 4.550 -0.041 0.000 0.280 108 Y C 2.517 178.399 175.900 -0.029 0.000 1.163 108 Y CA 2.219 60.301 58.100 -0.030 0.000 1.135 108 Y CB -0.039 38.381 38.460 -0.067 0.000 0.970 108 Y HN 0.070 nan 8.280 nan 0.000 0.498 109 K N -0.521 119.981 120.400 0.170 0.000 2.044 109 K HA -0.262 3.584 4.320 -0.790 0.000 0.210 109 K C 2.076 178.611 176.600 -0.109 0.000 1.049 109 K CA 2.035 58.383 56.287 0.103 0.000 0.927 109 K CB -0.716 31.923 32.500 0.231 0.000 0.713 109 K HN 0.420 nan 8.250 nan 0.000 0.443 110 F N 2.474 122.304 119.950 -0.200 0.000 2.095 110 F HA -0.253 3.795 4.527 -0.798 0.000 0.298 110 F C 1.757 177.324 175.800 -0.388 0.000 1.104 110 F CA 1.379 59.071 58.000 -0.515 0.000 1.232 110 F CB -0.056 38.878 39.000 -0.110 0.000 0.987 110 F HN 0.046 nan 8.300 nan 0.000 0.475 111 N N 0.433 118.912 118.700 -0.367 0.000 2.453 111 N HA -0.119 4.146 4.740 -0.790 0.000 0.183 111 N C 0.283 175.481 175.510 -0.519 0.000 1.041 111 N CA 0.913 53.672 53.050 -0.486 0.000 0.900 111 N CB -0.385 37.901 38.487 -0.335 0.000 0.961 111 N HN 0.450 nan 8.380 nan 0.000 0.443 112 N N 0.406 118.787 118.700 -0.532 0.000 2.351 112 N HA 0.015 4.280 4.740 -0.790 0.000 0.254 112 N C -0.656 174.664 175.510 -0.316 0.000 1.241 112 N CA 0.245 53.024 53.050 -0.452 0.000 0.883 112 N CB 1.137 39.243 38.487 -0.635 0.000 1.202 112 N HN 0.194 nan 8.380 nan 0.000 0.512 113 T N -2.822 111.498 114.554 -0.389 0.000 0.541 113 T HA -0.134 3.741 4.350 -0.790 0.000 0.774 113 T C 0.363 174.921 174.700 -0.236 0.000 0.992 113 T CA 0.549 62.449 62.100 -0.332 0.000 4.077 113 T CB -1.101 67.632 68.868 -0.225 0.000 2.303 113 T HN 0.849 nan 8.240 nan 0.000 0.398 114 A N 0.341 123.060 122.820 -0.167 0.000 3.168 114 A HA 0.145 3.991 4.320 -0.790 0.000 0.249 114 A C 1.834 179.364 177.584 -0.091 0.000 1.280 114 A CA 1.816 53.764 52.037 -0.148 0.000 1.128 114 A CB -2.393 16.395 19.000 -0.353 0.000 1.160 114 A HN 2.609 nan 8.150 nan 0.000 0.900 115 A N -0.883 121.893 122.820 -0.074 0.000 1.993 115 A HA 0.359 4.205 4.320 -0.790 0.000 0.207 115 A C 0.980 178.564 177.584 0.001 0.000 1.224 115 A CA 1.169 53.184 52.037 -0.037 0.000 0.749 115 A CB -0.011 18.960 19.000 -0.049 0.000 0.884 115 A HN 0.609 nan 8.150 nan 0.000 0.467 116 N N 1.057 119.761 118.700 0.006 0.000 3.052 116 N HA 0.141 4.406 4.740 -0.790 0.000 0.302 116 N C 0.949 176.512 175.510 0.087 0.000 1.332 116 N CA 0.266 53.342 53.050 0.042 0.000 1.129 116 N CB 0.108 38.622 38.487 0.044 0.000 1.436 116 N HN 0.667 nan 8.380 nan 0.000 0.536 117 E N -2.071 118.184 120.200 0.091 0.000 2.216 117 E HA -0.098 3.778 4.350 -0.790 0.000 0.192 117 E C 0.936 177.618 176.600 0.136 0.000 0.988 117 E CA 0.931 57.419 56.400 0.146 0.000 0.834 117 E CB -0.076 29.722 29.700 0.164 0.000 0.772 117 E HN 0.126 nan 8.360 nan 0.000 0.479 118 T N 0.946 115.554 114.554 0.090 0.000 2.708 118 T HA -0.129 3.746 4.350 -0.790 0.000 0.266 118 T C 1.933 176.668 174.700 0.059 0.000 1.037 118 T CA 1.907 64.043 62.100 0.060 0.000 1.146 118 T CB -0.442 68.454 68.868 0.046 0.000 0.865 118 T HN 0.259 nan 8.240 nan 0.000 0.435 119 T N 1.693 116.296 114.554 0.081 0.000 2.708 119 T HA -0.061 3.815 4.350 -0.790 0.000 0.266 119 T C 1.533 176.294 174.700 0.101 0.000 1.037 119 T CA 1.085 63.234 62.100 0.082 0.000 1.146 119 T CB -0.511 68.411 68.868 0.089 0.000 0.865 119 T HN 0.326 nan 8.240 nan 0.000 0.435 120 F N 1.593 121.549 119.950 0.012 0.000 2.046 120 F HA -0.128 3.923 4.527 -0.794 0.000 0.297 120 F C 1.882 177.662 175.800 -0.035 0.000 1.123 120 F CA 1.159 59.164 58.000 0.008 0.000 1.199 120 F CB -0.477 38.532 39.000 0.014 0.000 0.972 120 F HN 0.012 nan 8.300 nan 0.000 0.474 121 L N 0.579 121.770 121.223 -0.053 0.000 2.046 121 L HA -0.206 3.660 4.340 -0.790 0.000 0.208 121 L C 1.980 178.756 176.870 -0.158 0.000 1.077 121 L CA 1.634 56.358 54.840 -0.194 0.000 0.747 121 L CB -1.500 40.480 42.059 -0.132 0.000 0.896 121 L HN 0.270 nan 8.230 nan 0.000 0.432 122 N N -1.420 117.232 118.700 -0.081 0.000 2.388 122 N HA -0.064 4.202 4.740 -0.790 0.000 0.176 122 N C 1.590 177.070 175.510 -0.051 0.000 1.062 122 N CA 0.451 53.471 53.050 -0.050 0.000 0.895 122 N CB 0.839 39.316 38.487 -0.017 0.000 1.018 122 N HN 0.391 nan 8.380 nan 0.000 0.456 123 E N 0.666 120.830 120.200 -0.060 0.000 2.538 123 E HA 0.074 3.950 4.350 -0.790 0.000 0.188 123 E C 0.962 177.527 176.600 -0.058 0.000 1.014 123 E CA 0.452 56.831 56.400 -0.036 0.000 1.140 123 E CB -0.070 29.637 29.700 0.011 0.000 1.262 123 E HN -0.158 nan 8.360 nan 0.000 0.488 124 D N 0.945 121.306 120.400 -0.064 0.000 2.103 124 D HA -0.103 4.062 4.640 -0.790 0.000 0.199 124 D C 1.978 178.217 176.300 -0.101 0.000 0.978 124 D CA 0.754 54.766 54.000 0.020 0.000 0.829 124 D CB -0.096 40.756 40.800 0.086 0.000 0.981 124 D HN 0.184 nan 8.370 nan 0.000 0.464 125 L N 1.021 121.927 121.223 -0.527 0.000 2.017 125 L HA -0.087 3.779 4.340 -0.790 0.000 0.208 125 L C -0.877 175.863 176.870 -0.217 0.000 1.073 125 L CA 1.480 56.004 54.840 -0.527 0.000 0.745 125 L CB -1.394 40.077 42.059 -0.980 0.000 0.894 125 L HN -0.005 nan 8.230 nan 0.000 0.432 126 P HA -0.189 nan 4.420 nan 0.000 0.217 126 P C 1.369 178.591 177.300 -0.129 0.000 1.150 126 P CA 1.486 64.572 63.100 -0.024 0.000 0.832 126 P CB -0.055 31.673 31.700 0.045 0.000 0.787 127 K N -1.261 119.006 120.400 -0.222 0.000 2.025 127 K HA -0.136 3.710 4.320 -0.790 0.000 0.207 127 K C 2.010 177.981 176.600 -1.049 0.000 1.049 127 K CA 1.376 57.355 56.287 -0.513 0.000 0.933 127 K CB -0.521 31.745 32.500 -0.390 0.000 0.714 127 K HN 0.017 nan 8.250 nan 0.000 0.438 128 W N 0.963 121.858 121.300 -0.676 0.000 2.388 128 W HA -0.104 4.100 4.660 -0.761 0.000 0.294 128 W C 2.443 178.744 176.519 -0.362 0.000 1.212 128 W CA 1.228 58.253 57.345 -0.533 0.000 1.271 128 W CB -0.359 29.038 29.460 -0.105 0.000 1.126 128 W HN 0.050 nan 8.180 nan 0.000 0.535 129 S N -0.061 115.556 115.700 -0.138 0.000 2.370 129 S HA -0.184 3.812 4.470 -0.790 0.000 0.226 129 S C 2.084 176.345 174.600 -0.564 0.000 1.033 129 S CA 1.532 59.448 58.200 -0.472 0.000 1.011 129 S CB -1.192 61.204 63.200 -1.340 0.000 0.852 129 S HN 0.449 nan 8.310 nan 0.000 0.457 130 G N 0.397 108.957 108.800 -0.400 0.000 2.422 130 G HA2 -0.193 3.293 3.960 -0.790 0.000 0.218 130 G HA3 -0.193 3.293 3.960 -0.790 0.000 0.218 130 G C 1.083 175.944 174.900 -0.064 0.000 1.146 130 G CA 0.721 45.800 45.100 -0.034 0.000 0.769 130 G HN 0.473 nan 8.290 nan 0.000 0.547 131 Y N 0.383 120.534 120.300 -0.249 0.000 2.181 131 Y HA 0.008 4.080 4.550 -0.796 0.000 0.288 131 Y C 2.508 178.266 175.900 -0.236 0.000 1.146 131 Y CA 0.309 58.187 58.100 -0.370 0.000 1.164 131 Y CB -1.140 36.879 38.460 -0.736 0.000 0.982 131 Y HN 0.261 nan 8.280 nan 0.000 0.515 132 F N -0.069 120.004 119.950 0.205 0.000 2.186 132 F HA -0.134 3.913 4.527 -0.800 0.000 0.299 132 F C 2.425 178.358 175.800 0.221 0.000 1.090 132 F CA 1.232 59.399 58.000 0.278 0.000 1.307 132 F CB -0.403 38.767 39.000 0.283 0.000 1.019 132 F HN -0.008 nan 8.300 nan 0.000 0.489 133 E N 1.282 121.633 120.200 0.252 0.000 2.058 133 E HA -0.262 3.614 4.350 -0.790 0.000 0.194 133 E C 2.078 178.751 176.600 0.122 0.000 0.997 133 E CA 1.656 58.158 56.400 0.170 0.000 0.801 133 E CB -0.190 29.669 29.700 0.266 0.000 0.746 133 E HN 0.267 nan 8.360 nan 0.000 0.450 134 K N -0.275 120.196 120.400 0.119 0.000 2.097 134 K HA -0.101 3.745 4.320 -0.790 0.000 0.206 134 K C 2.165 178.810 176.600 0.076 0.000 1.049 134 K CA 1.219 57.552 56.287 0.077 0.000 0.933 134 K CB -0.163 32.376 32.500 0.065 0.000 0.717 134 K HN 0.179 nan 8.250 nan 0.000 0.442 135 L N 0.783 122.088 121.223 0.138 0.000 2.046 135 L HA -0.206 3.660 4.340 -0.790 0.000 0.208 135 L C 2.384 179.303 176.870 0.083 0.000 1.077 135 L CA 1.067 56.005 54.840 0.164 0.000 0.747 135 L CB -0.320 41.955 42.059 0.359 0.000 0.896 135 L HN 0.245 nan 8.230 nan 0.000 0.432 136 L N -0.422 120.789 121.223 -0.020 0.000 2.056 136 L HA -0.226 3.640 4.340 -0.790 0.000 0.207 136 L C 2.722 179.563 176.870 -0.049 0.000 1.078 136 L CA 1.217 55.916 54.840 -0.235 0.000 0.749 136 L CB -0.349 41.494 42.059 -0.360 0.000 0.901 136 L HN 0.234 nan 8.230 nan 0.000 0.433 137 K N 0.500 120.902 120.400 0.003 0.000 2.044 137 K HA -0.242 3.604 4.320 -0.790 0.000 0.210 137 K C 2.063 178.713 176.600 0.084 0.000 1.049 137 K CA 1.589 57.893 56.287 0.027 0.000 0.927 137 K CB 0.031 32.531 32.500 -0.000 0.000 0.713 137 K HN 0.183 nan 8.250 nan 0.000 0.443 138 K N 0.113 120.554 120.400 0.068 0.000 2.211 138 K HA -0.162 3.684 4.320 -0.790 0.000 0.204 138 K C 0.965 177.632 176.600 0.113 0.000 1.047 138 K CA 1.151 57.495 56.287 0.094 0.000 0.935 138 K CB -0.138 32.372 32.500 0.015 0.000 0.728 138 K HN 0.082 nan 8.250 nan 0.000 0.452 139 N N 0.514 119.252 118.700 0.063 0.000 2.558 139 N HA 0.005 4.271 4.740 -0.790 0.000 0.281 139 N C 0.590 176.090 175.510 -0.017 0.000 1.219 139 N CA -0.193 52.861 53.050 0.006 0.000 0.942 139 N CB 0.066 38.554 38.487 0.003 0.000 1.241 139 N HN 0.290 nan 8.380 nan 0.000 0.511 140 H N -2.496 116.552 119.070 -0.036 0.000 2.448 140 H HA 0.259 4.340 4.556 -0.791 0.000 0.292 140 H C -0.063 175.222 175.328 -0.072 0.000 1.035 140 H CA 0.615 56.632 56.048 -0.050 0.000 1.349 140 H CB -0.069 29.673 29.762 -0.033 0.000 1.425 140 H HN -0.053 nan 8.280 nan 0.000 0.539 141 T N 2.377 116.716 114.554 -0.359 0.000 1.884 141 T HA -0.178 3.698 4.350 -0.790 0.000 0.603 141 T C -1.252 173.335 174.700 -0.189 0.000 0.914 141 T CA 0.529 62.367 62.100 -0.436 0.000 3.205 141 T CB -1.590 66.833 68.868 -0.741 0.000 1.886 141 T HN 1.010 nan 8.240 nan 0.000 0.439 142 N N 1.472 120.096 118.700 -0.126 0.000 2.695 142 N HA -0.142 4.124 4.740 -0.790 0.000 0.281 142 N C -0.623 174.826 175.510 -0.102 0.000 1.648 142 N CA 0.997 54.011 53.050 -0.060 0.000 1.250 142 N CB -0.431 38.062 38.487 0.009 0.000 0.876 142 N HN 0.869 nan 8.380 nan 0.000 0.473 143 N N 0.790 119.416 118.700 -0.122 0.000 3.717 143 N HA 0.409 4.675 4.740 -0.790 0.000 0.239 143 N C -0.264 175.135 175.510 -0.184 0.000 1.388 143 N CA -0.146 52.772 53.050 -0.220 0.000 0.828 143 N CB 0.711 39.071 38.487 -0.212 0.000 1.468 143 N HN 0.533 nan 8.380 nan 0.000 0.445 144 N N -0.300 118.256 118.700 -0.240 0.000 2.461 144 N HA 0.040 4.306 4.740 -0.790 0.000 0.291 144 N C -0.323 175.096 175.510 -0.151 0.000 1.611 144 N CA 0.576 53.530 53.050 -0.160 0.000 3.184 144 N CB -0.544 37.888 38.487 -0.093 0.000 1.588 144 N HN 0.664 nan 8.380 nan 0.000 1.137 145 N N -1.671 116.940 118.700 -0.148 0.000 2.471 145 N HA -0.112 4.154 4.740 -0.790 0.000 0.159 145 N C -1.646 173.791 175.510 -0.120 0.000 1.660 145 N CA 0.600 53.578 53.050 -0.120 0.000 3.283 145 N CB 0.109 38.539 38.487 -0.095 0.000 1.504 145 N HN 0.173 nan 8.380 nan 0.000 1.129 146 D N 0.620 120.876 120.400 -0.240 0.000 3.222 146 D HA 0.190 4.356 4.640 -0.790 0.000 0.198 146 D C -1.049 174.795 176.300 -0.760 0.000 1.360 146 D CA 1.132 54.848 54.000 -0.474 0.000 1.388 146 D CB 0.162 40.797 40.800 -0.276 0.000 1.213 146 D HN 0.464 nan 8.370 nan 0.000 0.717 147 K N 1.157 120.724 120.400 -1.388 0.000 5.420 147 K HA -0.171 3.675 4.320 -0.790 0.000 0.407 147 K C -1.328 174.353 176.600 -1.532 0.000 1.074 147 K CA 0.922 56.464 56.287 -1.242 0.000 1.247 147 K CB -2.963 nan 32.500 nan 0.000 1.725 147 K HN 0.398 nan 8.250 nan 0.000 0.408 148 Y N 0.387 119.830 120.300 -1.428 0.000 2.331 148 Y HA 0.732 4.808 4.550 -0.790 0.000 0.338 148 Y C 0.436 175.875 175.900 -0.768 0.000 0.992 148 Y CA -1.115 56.491 58.100 -0.822 0.000 1.121 148 Y CB 1.386 39.648 38.460 -0.330 0.000 1.184 148 Y HN 0.517 nan 8.280 nan 0.000 0.469 149 Y N 1.100 121.438 120.300 0.064 0.000 2.485 149 Y HA 0.353 4.428 4.550 -0.792 0.000 0.345 149 Y C 0.167 176.067 175.900 0.001 0.000 0.998 149 Y CA -1.864 56.331 58.100 0.158 0.000 1.059 149 Y CB 0.807 39.336 38.460 0.115 0.000 1.234 149 Y HN 0.549 nan 8.280 nan 0.000 0.461 150 F N 0.119 120.228 119.950 0.264 0.000 2.186 150 F HA 0.033 4.090 4.527 -0.783 0.000 0.299 150 F C 0.424 176.284 175.800 0.101 0.000 1.090 150 F CA 1.009 59.076 58.000 0.111 0.000 1.307 150 F CB 0.226 39.250 39.000 0.040 0.000 1.019 150 F HN 0.084 nan 8.300 nan 0.000 0.489 151 V N -0.491 119.599 119.914 0.294 0.000 2.569 151 V HA 0.617 4.263 4.120 -0.790 0.000 0.301 151 V C 0.408 176.577 176.094 0.125 0.000 1.044 151 V CA -0.634 61.780 62.300 0.189 0.000 0.874 151 V CB 0.704 32.626 31.823 0.165 0.000 1.002 151 V HN 0.496 nan 8.190 nan 0.000 0.424 152 G N 4.370 113.231 108.800 0.100 0.000 2.574 152 G HA2 -0.263 3.223 3.960 -0.790 0.000 0.282 152 G HA3 -0.263 3.223 3.960 -0.790 0.000 0.282 152 G C 0.615 175.532 174.900 0.029 0.000 1.257 152 G CA 0.960 46.090 45.100 0.051 0.000 0.956 152 G HN 1.452 nan 8.290 nan 0.000 0.560 153 N N -0.020 118.653 118.700 -0.044 0.000 2.205 153 N HA 0.447 4.713 4.740 -0.790 0.000 0.201 153 N C 0.527 175.842 175.510 -0.325 0.000 1.128 153 N CA 1.151 54.169 53.050 -0.052 0.000 0.867 153 N CB 0.020 nan 38.487 nan 0.000 0.996 153 N HN 0.871 nan 8.380 nan 0.000 0.503 154 N N -1.406 116.930 118.700 -0.606 0.000 2.357 154 N HA 0.506 4.772 4.740 -0.790 0.000 0.284 154 N C -1.303 173.635 175.510 -0.954 0.000 1.236 154 N CA -0.634 51.920 53.050 -0.826 0.000 0.774 154 N CB 2.543 40.863 38.487 -0.279 0.000 1.534 154 N HN 0.252 nan 8.380 nan 0.000 0.478 155 L N 1.296 122.143 121.223 -0.627 0.000 2.514 155 L HA 0.243 4.109 4.340 -0.790 0.000 0.280 155 L C -0.060 176.760 176.870 -0.082 0.000 1.223 155 L CA 0.657 55.419 54.840 -0.129 0.000 0.864 155 L CB 0.265 42.305 42.059 -0.030 0.000 1.118 155 L HN 0.735 nan 8.230 nan 0.000 0.494 156 T N 0.140 114.696 114.554 0.003 0.000 2.907 156 T HA 0.293 4.168 4.350 -0.790 0.000 0.290 156 T C 0.656 175.336 174.700 -0.033 0.000 1.066 156 T CA -0.040 62.056 62.100 -0.006 0.000 1.012 156 T CB 0.811 69.642 68.868 -0.063 0.000 1.184 156 T HN 0.601 nan 8.240 nan 0.000 0.522 157 Y N 0.147 120.385 120.300 -0.105 0.000 2.384 157 Y HA 0.183 4.256 4.550 -0.796 0.000 0.289 157 Y C 2.410 178.217 175.900 -0.156 0.000 1.152 157 Y CA 0.609 58.600 58.100 -0.182 0.000 1.258 157 Y CB -1.103 37.187 38.460 -0.284 0.000 0.979 157 Y HN 0.696 nan 8.280 nan 0.000 0.549 158 A N 1.208 123.665 122.820 -0.605 0.000 1.933 158 A HA -0.188 3.658 4.320 -0.790 0.000 0.218 158 A C 1.919 179.421 177.584 -0.137 0.000 1.175 158 A CA 1.761 53.542 52.037 -0.428 0.000 0.628 158 A CB -0.732 18.019 19.000 -0.415 0.000 0.814 158 A HN 0.554 nan 8.150 nan 0.000 0.444 159 D N 0.354 120.815 120.400 0.101 0.000 2.104 159 D HA -0.154 4.012 4.640 -0.790 0.000 0.194 159 D C 1.974 178.458 176.300 0.307 0.000 0.994 159 D CA 1.414 55.672 54.000 0.430 0.000 0.830 159 D CB -0.384 40.714 40.800 0.496 0.000 0.959 159 D HN 0.476 nan 8.370 nan 0.000 0.452 160 L N 0.833 122.123 121.223 0.110 0.000 2.083 160 L HA -0.142 3.724 4.340 -0.790 0.000 0.209 160 L C 2.657 179.624 176.870 0.162 0.000 1.083 160 L CA 1.049 55.958 54.840 0.115 0.000 0.752 160 L CB -0.461 41.591 42.059 -0.013 0.000 0.899 160 L HN -0.034 nan 8.230 nan 0.000 0.433 161 A N -0.269 122.591 122.820 0.067 0.000 1.898 161 A HA -0.114 3.732 4.320 -0.790 0.000 0.216 161 A C 2.342 179.936 177.584 0.016 0.000 1.181 161 A CA 1.599 53.691 52.037 0.092 0.000 0.620 161 A CB -0.720 18.395 19.000 0.191 0.000 0.819 161 A HN 0.177 nan 8.150 nan 0.000 0.442 162 V N -1.056 118.816 119.914 -0.069 0.000 2.358 162 V HA -0.211 3.434 4.120 -0.790 0.000 0.246 162 V C 2.255 178.395 176.094 0.076 0.000 1.047 162 V CA 1.927 64.113 62.300 -0.191 0.000 1.035 162 V CB -0.996 30.580 31.823 -0.411 0.000 0.658 162 V HN 0.651 nan 8.190 nan 0.000 0.452 163 F N 2.295 122.334 119.950 0.149 0.000 2.065 163 F HA -0.309 3.745 4.527 -0.789 0.000 0.298 163 F C 2.312 178.149 175.800 0.062 0.000 1.112 163 F CA 2.526 60.611 58.000 0.141 0.000 1.212 163 F CB -0.439 38.616 39.000 0.091 0.000 0.975 163 F HN 0.271 nan 8.300 nan 0.000 0.476 164 N N 0.445 119.083 118.700 -0.103 0.000 2.166 164 N HA -0.201 4.065 4.740 -0.790 0.000 0.186 164 N C 1.779 177.124 175.510 -0.275 0.000 1.019 164 N CA 1.431 54.374 53.050 -0.179 0.000 0.856 164 N CB -0.434 38.110 38.487 0.094 0.000 0.993 164 N HN 0.435 nan 8.380 nan 0.000 0.426 165 L N -0.275 120.733 121.223 -0.359 0.000 1.970 165 L HA -0.133 3.733 4.340 -0.790 0.000 0.212 165 L C 1.567 177.963 176.870 -0.792 0.000 1.071 165 L CA 1.809 56.178 54.840 -0.784 0.000 0.751 165 L CB -1.146 40.435 42.059 -0.796 0.000 0.889 165 L HN 0.265 nan 8.230 nan 0.000 0.432 166 Y N -0.533 119.517 120.300 -0.416 0.000 2.395 166 Y HA -0.148 3.932 4.550 -0.782 0.000 0.293 166 Y C 2.382 178.074 175.900 -0.347 0.000 1.123 166 Y CA 1.231 59.128 58.100 -0.338 0.000 1.227 166 Y CB -0.335 37.995 38.460 -0.217 0.000 1.012 166 Y HN 0.398 nan 8.280 nan 0.000 0.552 167 D N 0.144 120.302 120.400 -0.404 0.000 2.097 167 D HA -0.219 3.947 4.640 -0.790 0.000 0.195 167 D C 1.902 178.070 176.300 -0.220 0.000 0.989 167 D CA 1.676 55.437 54.000 -0.398 0.000 0.827 167 D CB -0.147 40.222 40.800 -0.719 0.000 0.966 167 D HN 0.143 nan 8.370 nan 0.000 0.456 168 D N -0.415 119.850 120.400 -0.225 0.000 2.097 168 D HA -0.118 4.048 4.640 -0.790 0.000 0.195 168 D C 2.236 178.402 176.300 -0.224 0.000 0.989 168 D CA 0.790 54.732 54.000 -0.098 0.000 0.827 168 D CB -0.273 40.554 40.800 0.046 0.000 0.966 168 D HN 0.347 nan 8.370 nan 0.000 0.456 169 I N 0.806 121.056 120.570 -0.533 0.000 2.179 169 I HA -0.199 3.497 4.170 -0.790 0.000 0.242 169 I C 2.330 178.384 176.117 -0.105 0.000 1.088 169 I CA 0.960 61.901 61.300 -0.597 0.000 1.357 169 I CB -0.209 37.436 38.000 -0.592 0.000 1.051 169 I HN 0.024 nan 8.210 nan 0.000 0.409 170 E N 0.490 120.660 120.200 -0.050 0.000 2.204 170 E HA -0.208 3.668 4.350 -0.790 0.000 0.195 170 E C 2.240 178.846 176.600 0.009 0.000 0.990 170 E CA 1.974 58.390 56.400 0.027 0.000 0.821 170 E CB -0.294 29.422 29.700 0.025 0.000 0.750 170 E HN 0.640 nan 8.360 nan 0.000 0.477 171 T N -0.546 113.997 114.554 -0.017 0.000 2.746 171 T HA -0.140 3.736 4.350 -0.790 0.000 0.267 171 T C 1.932 176.605 174.700 -0.045 0.000 1.039 171 T CA 1.146 63.239 62.100 -0.012 0.000 1.142 171 T CB 0.040 68.911 68.868 0.006 0.000 0.866 171 T HN -0.129 nan 8.240 nan 0.000 0.444 172 K N 0.700 121.050 120.400 -0.085 0.000 2.067 172 K HA 0.214 4.060 4.320 -0.790 0.000 0.203 172 K C -0.022 176.291 176.600 -0.479 0.000 1.048 172 K CA 0.744 56.827 56.287 -0.340 0.000 0.954 172 K CB -0.100 32.126 32.500 -0.457 0.000 0.737 172 K HN 0.653 nan 8.250 nan 0.000 0.444 173 Y N -0.249 120.123 120.300 0.120 0.000 2.748 173 Y HA 0.262 4.335 4.550 -0.795 0.000 0.359 173 Y C -1.976 173.971 175.900 0.078 0.000 1.030 173 Y CA -2.278 55.889 58.100 0.111 0.000 1.169 173 Y CB 1.497 40.050 38.460 0.156 0.000 1.127 173 Y HN 0.064 nan 8.280 nan 0.000 0.644 174 P HA -0.221 nan 4.420 nan 0.000 0.217 174 P C 1.369 178.734 177.300 0.108 0.000 1.148 174 P CA 1.967 65.129 63.100 0.104 0.000 0.834 174 P CB 0.231 31.975 31.700 0.073 0.000 0.783 175 S N -2.628 113.147 115.700 0.125 0.000 2.631 175 S HA 0.098 4.094 4.470 -0.790 0.000 0.217 175 S C 1.700 176.367 174.600 0.112 0.000 0.958 175 S CA 0.123 58.383 58.200 0.099 0.000 0.920 175 S CB -0.986 62.263 63.200 0.082 0.000 0.776 175 S HN -0.021 nan 8.310 nan 0.000 0.517 176 S N 2.096 117.883 115.700 0.146 0.000 2.419 176 S HA 0.081 4.077 4.470 -0.790 0.000 0.235 176 S C 1.366 176.067 174.600 0.169 0.000 1.019 176 S CA 1.002 59.298 58.200 0.160 0.000 0.982 176 S CB -0.394 62.925 63.200 0.198 0.000 0.789 176 S HN 0.565 nan 8.310 nan 0.000 0.490 177 L N 1.403 122.696 121.223 0.117 0.000 2.607 177 L HA 0.117 3.983 4.340 -0.790 0.000 0.228 177 L C 2.101 179.038 176.870 0.112 0.000 1.123 177 L CA 0.097 55.001 54.840 0.107 0.000 0.890 177 L CB -0.268 41.782 42.059 -0.014 0.000 1.103 177 L HN 0.400 nan 8.230 nan 0.000 0.468 178 K N -0.375 120.070 120.400 0.075 0.000 2.103 178 K HA -0.165 3.681 4.320 -0.790 0.000 0.207 178 K C 1.097 177.650 176.600 -0.077 0.000 1.048 178 K CA 1.576 57.866 56.287 0.004 0.000 0.930 178 K CB -0.224 32.277 32.500 0.001 0.000 0.716 178 K HN 0.219 nan 8.250 nan 0.000 0.444 179 N N 0.021 118.618 118.700 -0.171 0.000 2.383 179 N HA 0.063 4.329 4.740 -0.790 0.000 0.192 179 N C -0.819 174.188 175.510 -0.839 0.000 1.141 179 N CA 0.426 53.168 53.050 -0.514 0.000 0.851 179 N CB 0.287 38.374 38.487 -0.666 0.000 0.976 179 N HN 0.171 nan 8.380 nan 0.000 0.465 180 F N 0.658 120.558 119.950 -0.082 0.000 2.660 180 F HA 0.338 4.394 4.527 -0.785 0.000 0.352 180 F C -1.643 174.092 175.800 -0.109 0.000 1.257 180 F CA -1.735 56.207 58.000 -0.097 0.000 1.200 180 F CB 1.999 40.923 39.000 -0.127 0.000 1.473 180 F HN -0.150 nan 8.300 nan 0.000 0.561 181 P HA -0.099 nan 4.420 nan 0.000 0.221 181 P C 1.607 178.851 177.300 -0.094 0.000 1.150 181 P CA 1.160 64.230 63.100 -0.049 0.000 0.800 181 P CB 0.686 32.351 31.700 -0.058 0.000 0.787 182 L N -1.181 119.997 121.223 -0.076 0.000 2.056 182 L HA -0.120 3.746 4.340 -0.790 0.000 0.207 182 L C 2.601 179.343 176.870 -0.214 0.000 1.078 182 L CA 0.908 55.648 54.840 -0.167 0.000 0.749 182 L CB -0.992 41.026 42.059 -0.068 0.000 0.901 182 L HN -0.020 nan 8.230 nan 0.000 0.433 183 L N 0.219 121.391 121.223 -0.085 0.000 2.093 183 L HA -0.188 3.678 4.340 -0.790 0.000 0.208 183 L C 2.543 179.367 176.870 -0.077 0.000 1.085 183 L CA 1.704 56.497 54.840 -0.079 0.000 0.755 183 L CB -0.593 41.390 42.059 -0.126 0.000 0.904 183 L HN 0.112 nan 8.230 nan 0.000 0.435 184 K N -0.730 119.624 120.400 -0.078 0.000 2.009 184 K HA -0.202 3.644 4.320 -0.790 0.000 0.210 184 K C 1.998 178.542 176.600 -0.092 0.000 1.049 184 K CA 1.501 57.752 56.287 -0.061 0.000 0.929 184 K CB -0.245 32.234 32.500 -0.035 0.000 0.714 184 K HN 0.421 nan 8.250 nan 0.000 0.440 185 A N 0.418 123.101 122.820 -0.230 0.000 1.908 185 A HA -0.240 3.606 4.320 -0.790 0.000 0.218 185 A C 1.932 179.292 177.584 -0.374 0.000 1.181 185 A CA 2.047 53.849 52.037 -0.391 0.000 0.627 185 A CB -0.932 17.581 19.000 -0.811 0.000 0.818 185 A HN 0.634 nan 8.150 nan 0.000 0.445 186 H N 0.289 119.079 119.070 -0.467 0.000 2.290 186 H HA -0.201 3.881 4.556 -0.790 0.000 0.298 186 H C 2.036 177.449 175.328 0.140 0.000 1.087 186 H CA 2.316 58.302 56.048 -0.102 0.000 1.291 186 H CB -0.324 29.385 29.762 -0.088 0.000 1.369 186 H HN 0.625 nan 8.280 nan 0.000 0.492 187 N N -0.192 118.615 118.700 0.178 0.000 2.069 187 N HA -0.183 4.083 4.740 -0.790 0.000 0.191 187 N C 1.813 177.436 175.510 0.188 0.000 1.031 187 N CA 1.822 55.033 53.050 0.268 0.000 0.852 187 N CB -0.082 38.538 38.487 0.221 0.000 1.018 187 N HN 0.565 nan 8.380 nan 0.000 0.423 188 E N -0.814 119.446 120.200 0.101 0.000 2.051 188 E HA -0.188 3.688 4.350 -0.790 0.000 0.192 188 E C 1.639 178.272 176.600 0.056 0.000 0.991 188 E CA 1.143 57.590 56.400 0.077 0.000 0.799 188 E CB -0.282 29.453 29.700 0.058 0.000 0.748 188 E HN 0.450 nan 8.360 nan 0.000 0.449 189 F N 1.794 121.700 119.950 -0.073 0.000 2.069 189 F HA -0.246 3.806 4.527 -0.791 0.000 0.298 189 F C 1.918 177.632 175.800 -0.144 0.000 1.113 189 F CA 1.329 59.282 58.000 -0.078 0.000 1.214 189 F CB -0.159 38.814 39.000 -0.045 0.000 0.978 189 F HN -0.069 nan 8.300 nan 0.000 0.474 190 I N 0.801 121.084 120.570 -0.479 0.000 2.179 190 I HA -0.249 3.447 4.170 -0.790 0.000 0.242 190 I C 2.741 178.472 176.117 -0.643 0.000 1.088 190 I CA 1.733 62.637 61.300 -0.660 0.000 1.357 190 I CB -2.019 35.671 38.000 -0.517 0.000 1.051 190 I HN 0.382 nan 8.210 nan 0.000 0.409 191 S N 0.907 116.320 115.700 -0.479 0.000 2.440 191 S HA -0.178 3.818 4.470 -0.790 0.000 0.238 191 S C 1.465 175.940 174.600 -0.207 0.000 1.010 191 S CA 1.545 59.536 58.200 -0.347 0.000 0.972 191 S CB -0.834 62.407 63.200 0.069 0.000 0.774 191 S HN 0.528 nan 8.310 nan 0.000 0.501 192 N N 0.394 118.968 118.700 -0.209 0.000 2.299 192 N HA 0.348 4.614 4.740 -0.790 0.000 0.187 192 N C -0.431 174.979 175.510 -0.167 0.000 1.099 192 N CA -0.163 52.805 53.050 -0.136 0.000 0.867 192 N CB -0.031 38.420 38.487 -0.059 0.000 0.974 192 N HN 0.354 nan 8.380 nan 0.000 0.477 193 L N 1.764 122.820 121.223 -0.279 0.000 2.559 193 L HA 0.014 3.880 4.340 -0.790 0.000 0.274 193 L C -1.205 175.608 176.870 -0.093 0.000 1.205 193 L CA -1.102 53.617 54.840 -0.201 0.000 0.907 193 L CB 0.453 42.383 42.059 -0.216 0.000 1.153 193 L HN -0.047 nan 8.230 nan 0.000 0.490 194 P HA -0.221 nan 4.420 nan 0.000 0.216 194 P C 0.813 178.101 177.300 -0.020 0.000 1.167 194 P CA 1.783 64.865 63.100 -0.032 0.000 0.914 194 P CB 0.075 31.758 31.700 -0.028 0.000 0.793 195 N N -1.293 117.393 118.700 -0.023 0.000 2.244 195 N HA -0.100 4.165 4.740 -0.790 0.000 0.183 195 N C 1.535 177.076 175.510 0.051 0.000 1.016 195 N CA 0.560 53.610 53.050 0.000 0.000 0.866 195 N CB -0.285 38.170 38.487 -0.052 0.000 0.980 195 N HN 0.048 nan 8.380 nan 0.000 0.430 196 I N 1.642 122.225 120.570 0.022 0.000 2.233 196 I HA -0.187 3.509 4.170 -0.790 0.000 0.243 196 I C 2.373 178.509 176.117 0.031 0.000 1.093 196 I CA 1.208 62.511 61.300 0.005 0.000 1.380 196 I CB -1.021 36.868 38.000 -0.186 0.000 1.067 196 I HN 0.140 nan 8.210 nan 0.000 0.413 197 K N 1.422 121.807 120.400 -0.024 0.000 2.032 197 K HA -0.244 3.602 4.320 -0.790 0.000 0.209 197 K C 2.052 178.669 176.600 0.028 0.000 1.048 197 K CA 1.832 58.115 56.287 -0.006 0.000 0.927 197 K CB -0.258 32.227 32.500 -0.025 0.000 0.712 197 K HN 0.270 nan 8.250 nan 0.000 0.441 198 N N -0.364 118.358 118.700 0.036 0.000 2.060 198 N HA -0.273 3.992 4.740 -0.790 0.000 0.195 198 N C 1.963 177.517 175.510 0.073 0.000 1.028 198 N CA 1.964 55.042 53.050 0.046 0.000 0.861 198 N CB -0.245 38.272 38.487 0.049 0.000 1.029 198 N HN 0.380 nan 8.380 nan 0.000 0.428 199 Y N 1.098 121.407 120.300 0.014 0.000 2.181 199 Y HA -0.090 3.985 4.550 -0.792 0.000 0.288 199 Y C 2.353 178.282 175.900 0.049 0.000 1.146 199 Y CA 1.319 59.442 58.100 0.039 0.000 1.164 199 Y CB -0.257 38.238 38.460 0.059 0.000 0.982 199 Y HN 0.045 nan 8.280 nan 0.000 0.515 200 I N -0.318 120.235 120.570 -0.029 0.000 2.252 200 I HA -0.306 3.390 4.170 -0.790 0.000 0.245 200 I C 2.277 178.326 176.117 -0.113 0.000 1.102 200 I CA 1.769 63.020 61.300 -0.082 0.000 1.385 200 I CB -0.517 37.549 38.000 0.110 0.000 1.064 200 I HN 0.240 nan 8.210 nan 0.000 0.414 201 T N 0.468 114.986 114.554 -0.060 0.000 2.607 201 T HA -0.230 3.646 4.350 -0.790 0.000 0.267 201 T C 1.584 176.233 174.700 -0.084 0.000 1.049 201 T CA 2.158 64.228 62.100 -0.050 0.000 1.162 201 T CB -0.619 68.236 68.868 -0.022 0.000 0.863 201 T HN 0.388 nan 8.240 nan 0.000 0.424 202 N N 0.392 119.026 118.700 -0.110 0.000 2.348 202 N HA -0.054 4.212 4.740 -0.790 0.000 0.185 202 N C 0.946 176.352 175.510 -0.173 0.000 1.019 202 N CA 0.294 53.272 53.050 -0.121 0.000 0.880 202 N CB -0.141 38.287 38.487 -0.098 0.000 0.965 202 N HN 0.313 nan 8.380 nan 0.000 0.437 203 R N 1.768 122.098 120.500 -0.283 0.000 2.489 203 R HA 0.032 3.898 4.340 -0.790 0.000 0.287 203 R C 0.195 176.419 176.300 -0.128 0.000 1.053 203 R CA -0.343 55.585 56.100 -0.287 0.000 1.036 203 R CB 0.512 30.555 30.300 -0.427 0.000 0.966 203 R HN -0.136 nan 8.270 nan 0.000 0.432 204 K N 0.000 120.352 120.400 -0.080 0.000 2.780 204 K HA 0.000 3.846 4.320 -0.790 0.000 0.191 204 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 204 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 204 K HN 0.000 nan 8.250 nan 0.000 0.543