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 2aaw_1_C DATA FIRST_RESID 1 DATA SEQUENCE MGDNIVLYYF DARGKAELIR LIFAYLGIEY TDKRFGVNGD AFVEFKNFKK DATA SEQUENCE EKDTPFEQVP ILQIGDLILA QSQAIVRYLS KKYNICGESE LNEFYADMIF DATA SEQUENCE CGVQDIHYKF NNTNLFKQNE TTFLNEDLPK WSGYFEKLLK KNHTNNNNDK DATA SEQUENCE YYFVGNNLTY ADLAVFNLYD DIETKYPSSL KNFPLLKAHN EFISNLPNIK DATA SEQUENCE NYITNRKESV Y 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 0.000 176.315 176.300 0.024 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 G N 1.004 109.824 108.800 0.032 0.000 2.480 2 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.246 2 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.246 2 G C 0.190 175.117 174.900 0.046 0.000 1.073 2 G CA 0.736 45.862 45.100 0.043 0.000 0.643 2 G HN 0.618 nan 8.290 nan 0.000 0.525 3 D N -0.694 119.727 120.400 0.035 0.000 10.957 3 D HA -0.157 4.483 4.640 -0.001 0.000 0.361 3 D C 0.094 176.414 176.300 0.033 0.000 3.111 3 D CA 1.397 55.418 54.000 0.036 0.000 2.605 3 D CB -0.642 40.185 40.800 0.046 0.000 1.159 3 D HN 0.644 nan 8.370 nan 0.000 0.941 4 N N -0.095 118.624 118.700 0.033 0.000 2.518 4 N HA 0.391 5.131 4.740 -0.001 0.000 0.266 4 N C -0.510 175.023 175.510 0.038 0.000 1.196 4 N CA 0.125 53.190 53.050 0.026 0.000 0.947 4 N CB 0.470 38.974 38.487 0.029 0.000 1.098 4 N HN 0.271 nan 8.380 nan 0.000 0.450 5 I N 2.665 123.245 120.570 0.016 0.000 2.362 5 I HA 0.325 4.494 4.170 -0.001 0.000 0.289 5 I C -0.856 175.284 176.117 0.040 0.000 0.994 5 I CA -0.893 60.420 61.300 0.022 0.000 1.158 5 I CB 1.480 39.434 38.000 -0.076 0.000 1.315 5 I HN 0.135 nan 8.210 nan 0.000 0.451 6 V N 6.888 126.838 119.914 0.061 0.000 2.577 6 V HA 0.403 4.522 4.120 -0.001 0.000 0.303 6 V C -0.620 175.445 176.094 -0.047 0.000 1.042 6 V CA -0.678 61.598 62.300 -0.039 0.000 0.872 6 V CB 2.308 34.049 31.823 -0.138 0.000 0.998 6 V HN 0.429 nan 8.190 nan 0.000 0.423 7 L N 5.692 126.875 121.223 -0.068 0.000 2.296 7 L HA 0.663 5.003 4.340 -0.001 0.000 0.286 7 L C -1.341 175.382 176.870 -0.244 0.000 1.023 7 L CA -0.065 54.774 54.840 -0.002 0.000 0.812 7 L CB 1.104 43.248 42.059 0.142 0.000 1.223 7 L HN 0.558 nan 8.230 nan 0.000 0.421 8 Y N 5.668 125.939 120.300 -0.049 0.000 2.335 8 Y HA 0.636 5.186 4.550 -0.000 0.000 0.338 8 Y C -0.619 175.078 175.900 -0.338 0.000 0.977 8 Y CA -0.233 57.666 58.100 -0.335 0.000 1.114 8 Y CB 1.450 39.643 38.460 -0.445 0.000 1.182 8 Y HN 0.619 nan 8.280 nan 0.000 0.463 9 Y N 1.357 121.235 120.300 -0.702 0.000 2.818 9 Y HA 0.469 5.019 4.550 -0.000 0.000 0.341 9 Y C -1.534 173.900 175.900 -0.778 0.000 1.283 9 Y CA -2.289 55.475 58.100 -0.561 0.000 1.075 9 Y CB 0.938 39.279 38.460 -0.197 0.000 1.370 9 Y HN 0.441 nan 8.280 nan 0.000 0.448 10 F N 1.201 120.663 119.950 -0.813 0.000 2.390 10 F HA 0.194 4.720 4.527 -0.001 0.000 0.307 10 F C 0.828 176.497 175.800 -0.218 0.000 1.227 10 F CA 0.014 57.762 58.000 -0.420 0.000 1.179 10 F CB 0.306 39.051 39.000 -0.424 0.000 1.280 10 F HN 0.391 nan 8.300 nan 0.000 0.548 11 D N 1.150 121.612 120.400 0.103 0.000 2.671 11 D HA 0.430 5.070 4.640 -0.001 0.000 0.228 11 D C -0.686 175.604 176.300 -0.017 0.000 1.102 11 D CA 0.342 54.368 54.000 0.045 0.000 1.044 11 D CB -0.618 40.218 40.800 0.060 0.000 1.113 11 D HN 0.610 nan 8.370 nan 0.000 0.480 12 A N 2.056 124.861 122.820 -0.025 0.000 2.581 12 A HA 0.549 4.868 4.320 -0.001 0.000 0.290 12 A C 0.717 178.273 177.584 -0.047 0.000 1.119 12 A CA -0.705 51.192 52.037 -0.233 0.000 0.670 12 A CB 1.160 19.642 19.000 -0.862 0.000 1.280 12 A HN 0.240 nan 8.150 nan 0.000 0.425 13 R N -0.027 120.383 120.500 -0.151 0.000 2.046 13 R HA 0.307 4.647 4.340 -0.001 0.000 0.223 13 R C 1.837 178.140 176.300 0.005 0.000 1.179 13 R CA 1.183 57.272 56.100 -0.019 0.000 0.952 13 R CB -0.708 29.600 30.300 0.014 0.000 0.843 13 R HN 1.450 nan 8.270 nan 0.000 0.439 14 G N 1.752 110.594 108.800 0.070 0.000 2.698 14 G HA2 -0.419 3.540 3.960 -0.001 0.000 0.346 14 G HA3 -0.419 3.540 3.960 -0.001 0.000 0.346 14 G C 0.432 175.362 174.900 0.049 0.000 1.287 14 G CA 1.135 46.388 45.100 0.254 0.000 0.990 14 G HN 0.375 nan 8.290 nan 0.000 0.545 15 K N 1.378 121.769 120.400 -0.015 0.000 2.505 15 K HA 0.447 4.766 4.320 -0.001 0.000 0.192 15 K C 2.048 178.418 176.600 -0.384 0.000 1.025 15 K CA 0.640 56.841 56.287 -0.144 0.000 1.086 15 K CB 0.166 32.673 32.500 0.013 0.000 0.840 15 K HN 0.515 nan 8.250 nan 0.000 0.514 16 A N 0.108 122.547 122.820 -0.635 0.000 2.259 16 A HA 0.039 4.358 4.320 -0.001 0.000 0.213 16 A C 1.731 179.166 177.584 -0.249 0.000 1.209 16 A CA 0.045 51.761 52.037 -0.536 0.000 0.910 16 A CB 0.219 18.730 19.000 -0.814 0.000 0.946 16 A HN 0.090 nan 8.150 nan 0.000 0.497 17 E N 0.281 120.396 120.200 -0.141 0.000 2.058 17 E HA -0.194 4.155 4.350 -0.001 0.000 0.194 17 E C 1.748 178.328 176.600 -0.033 0.000 0.997 17 E CA 1.419 57.810 56.400 -0.014 0.000 0.801 17 E CB -0.350 29.390 29.700 0.066 0.000 0.746 17 E HN 0.409 nan 8.360 nan 0.000 0.450 18 L N 0.417 121.623 121.223 -0.029 0.000 2.042 18 L HA -0.123 4.217 4.340 -0.001 0.000 0.210 18 L C 2.127 178.887 176.870 -0.184 0.000 1.076 18 L CA 1.646 56.461 54.840 -0.042 0.000 0.749 18 L CB -0.495 41.575 42.059 0.018 0.000 0.893 18 L HN 0.273 nan 8.230 nan 0.000 0.432 19 I N -0.927 119.488 120.570 -0.258 0.000 2.226 19 I HA -0.298 3.871 4.170 -0.001 0.000 0.245 19 I C 2.577 178.317 176.117 -0.629 0.000 1.100 19 I CA 1.176 62.188 61.300 -0.479 0.000 1.374 19 I CB -0.357 37.380 38.000 -0.438 0.000 1.057 19 I HN 0.254 nan 8.210 nan 0.000 0.413 20 R N 0.575 120.852 120.500 -0.372 0.000 2.096 20 R HA -0.105 4.234 4.340 -0.001 0.000 0.235 20 R C 2.309 178.353 176.300 -0.426 0.000 1.127 20 R CA 1.144 57.064 56.100 -0.301 0.000 0.968 20 R CB -0.355 29.893 30.300 -0.088 0.000 0.861 20 R HN 0.367 nan 8.270 nan 0.000 0.440 21 L N 0.412 121.446 121.223 -0.315 0.000 2.141 21 L HA -0.152 4.188 4.340 -0.001 0.000 0.209 21 L C 2.313 179.079 176.870 -0.173 0.000 1.094 21 L CA 1.105 55.807 54.840 -0.229 0.000 0.763 21 L CB -0.274 41.769 42.059 -0.027 0.000 0.908 21 L HN 0.186 nan 8.230 nan 0.000 0.437 22 I N -1.077 119.347 120.570 -0.244 0.000 2.252 22 I HA -0.291 3.879 4.170 -0.001 0.000 0.245 22 I C 2.310 178.352 176.117 -0.124 0.000 1.102 22 I CA 1.470 62.655 61.300 -0.191 0.000 1.385 22 I CB -0.246 37.562 38.000 -0.319 0.000 1.064 22 I HN 0.114 nan 8.210 nan 0.000 0.414 23 F N 0.751 120.556 119.950 -0.242 0.000 2.134 23 F HA -0.243 4.283 4.527 -0.001 0.000 0.299 23 F C 2.696 178.397 175.800 -0.164 0.000 1.097 23 F CA 0.648 58.491 58.000 -0.261 0.000 1.264 23 F CB -0.349 38.408 39.000 -0.405 0.000 1.001 23 F HN 0.053 nan 8.300 nan 0.000 0.479 24 A N -0.137 122.679 122.820 -0.006 0.000 1.865 24 A HA -0.307 4.012 4.320 -0.001 0.000 0.217 24 A C 1.926 179.500 177.584 -0.018 0.000 1.191 24 A CA 1.730 53.739 52.037 -0.048 0.000 0.623 24 A CB -1.570 17.296 19.000 -0.225 0.000 0.826 24 A HN 0.544 nan 8.150 nan 0.000 0.444 25 Y N 0.356 120.597 120.300 -0.098 0.000 2.207 25 Y HA -0.153 4.397 4.550 -0.001 0.000 0.287 25 Y C 1.791 177.651 175.900 -0.066 0.000 1.156 25 Y CA 2.002 60.052 58.100 -0.084 0.000 1.182 25 Y CB -0.141 38.263 38.460 -0.094 0.000 0.979 25 Y HN 0.213 nan 8.280 nan 0.000 0.521 26 L N -0.459 120.655 121.223 -0.181 0.000 2.558 26 L HA 0.184 4.523 4.340 -0.001 0.000 0.225 26 L C 1.514 178.254 176.870 -0.217 0.000 1.128 26 L CA 0.565 55.254 54.840 -0.252 0.000 0.868 26 L CB -0.563 41.356 42.059 -0.233 0.000 1.006 26 L HN 0.453 nan 8.230 nan 0.000 0.454 27 G N 1.511 110.220 108.800 -0.152 0.000 2.272 27 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.280 27 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.280 27 G C 0.028 174.871 174.900 -0.096 0.000 1.067 27 G CA -0.139 44.897 45.100 -0.106 0.000 0.902 27 G HN 0.293 nan 8.290 nan 0.000 0.500 28 I N 0.516 121.030 120.570 -0.094 0.000 2.353 28 I HA 0.265 4.435 4.170 -0.001 0.000 0.293 28 I C 0.347 176.410 176.117 -0.091 0.000 0.992 28 I CA -0.770 60.437 61.300 -0.156 0.000 1.268 28 I CB 1.065 38.878 38.000 -0.311 0.000 1.387 28 I HN 0.050 nan 8.210 nan 0.000 0.478 29 E N 6.931 127.069 120.200 -0.103 0.000 2.289 29 E HA 0.336 4.685 4.350 -0.001 0.000 0.278 29 E C -1.216 175.332 176.600 -0.087 0.000 1.032 29 E CA -0.065 56.279 56.400 -0.093 0.000 0.854 29 E CB 1.533 31.178 29.700 -0.091 0.000 1.046 29 E HN 0.520 nan 8.360 nan 0.000 0.409 30 Y N -2.025 118.108 120.300 -0.277 0.000 2.713 30 Y HA 0.394 4.943 4.550 -0.001 0.000 0.335 30 Y C -0.956 174.836 175.900 -0.180 0.000 1.222 30 Y CA -1.168 56.758 58.100 -0.291 0.000 1.061 30 Y CB 0.869 39.012 38.460 -0.529 0.000 1.314 30 Y HN 0.085 nan 8.280 nan 0.000 0.453 31 T N 2.093 116.540 114.554 -0.179 0.000 2.744 31 T HA 0.190 4.540 4.350 -0.001 0.000 0.291 31 T C -1.093 173.507 174.700 -0.166 0.000 0.957 31 T CA -0.250 61.704 62.100 -0.243 0.000 1.002 31 T CB 0.572 69.352 68.868 -0.147 0.000 0.919 31 T HN 0.595 nan 8.240 nan 0.000 0.468 32 D N 2.959 123.205 120.400 -0.257 0.000 2.522 32 D HA 0.172 4.811 4.640 -0.001 0.000 0.218 32 D C 0.025 176.255 176.300 -0.117 0.000 1.149 32 D CA -0.604 53.362 54.000 -0.057 0.000 0.981 32 D CB 0.248 41.023 40.800 -0.040 0.000 1.041 32 D HN 0.138 nan 8.370 nan 0.000 0.518 33 K N 2.389 122.660 120.400 -0.215 0.000 2.349 33 K HA 0.229 4.548 4.320 -0.001 0.000 0.288 33 K C -0.460 175.943 176.600 -0.328 0.000 1.058 33 K CA -0.119 56.006 56.287 -0.269 0.000 0.953 33 K CB 0.291 32.533 32.500 -0.430 0.000 0.997 33 K HN 0.224 nan 8.250 nan 0.000 0.477 34 R N 4.941 125.299 120.500 -0.236 0.000 2.409 34 R HA 0.289 4.628 4.340 -0.001 0.000 0.313 34 R C -0.586 175.622 176.300 -0.152 0.000 0.953 34 R CA -0.668 55.272 56.100 -0.266 0.000 0.849 34 R CB 0.951 31.198 30.300 -0.088 0.000 1.171 34 R HN 0.498 nan 8.270 nan 0.000 0.458 35 F N 1.221 121.125 119.950 -0.077 0.000 2.572 35 F HA 0.149 4.676 4.527 -0.000 0.000 0.370 35 F C 1.727 177.570 175.800 0.071 0.000 1.103 35 F CA 1.050 59.030 58.000 -0.033 0.000 1.286 35 F CB 0.837 39.726 39.000 -0.186 0.000 1.105 35 F HN 0.907 nan 8.300 nan 0.000 0.583 36 G N 1.173 110.144 108.800 0.285 0.000 2.254 36 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.225 36 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.225 36 G C 0.709 175.689 174.900 0.134 0.000 1.003 36 G CA 0.104 45.328 45.100 0.206 0.000 0.622 36 G HN 0.496 nan 8.290 nan 0.000 0.507 37 V N 1.269 121.249 119.914 0.110 0.000 2.239 37 V HA 0.048 4.168 4.120 -0.001 0.000 0.242 37 V C 1.256 177.392 176.094 0.070 0.000 1.038 37 V CA 1.968 64.311 62.300 0.071 0.000 1.002 37 V CB -0.304 31.546 31.823 0.045 0.000 0.641 37 V HN 0.476 nan 8.190 nan 0.000 0.449 38 N N 1.007 119.756 118.700 0.081 0.000 3.194 38 N HA 0.499 5.239 4.740 -0.001 0.000 0.271 38 N C 0.166 175.732 175.510 0.094 0.000 1.308 38 N CA 0.964 54.059 53.050 0.075 0.000 1.042 38 N CB 1.095 39.620 38.487 0.065 0.000 1.310 38 N HN 0.591 nan 8.380 nan 0.000 0.502 39 G N 0.268 109.125 108.800 0.095 0.000 2.334 39 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.315 39 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.315 39 G C -1.921 173.052 174.900 0.121 0.000 1.284 39 G CA -0.902 44.259 45.100 0.102 0.000 0.985 39 G HN 0.251 nan 8.290 nan 0.000 0.504 40 D N 0.781 121.258 120.400 0.129 0.000 2.280 40 D HA 0.520 5.160 4.640 -0.001 0.000 0.243 40 D C 1.561 177.986 176.300 0.207 0.000 1.129 40 D CA 0.484 54.578 54.000 0.157 0.000 0.848 40 D CB 1.517 42.405 40.800 0.147 0.000 1.107 40 D HN 0.808 nan 8.370 nan 0.000 0.471 41 A N 4.587 127.559 122.820 0.254 0.000 1.903 41 A HA -0.263 4.057 4.320 -0.001 0.000 0.219 41 A C 1.873 179.657 177.584 0.333 0.000 1.191 41 A CA 1.188 53.429 52.037 0.340 0.000 0.638 41 A CB -0.786 18.468 19.000 0.424 0.000 0.823 41 A HN 0.714 nan 8.150 nan 0.000 0.451 42 F N 0.293 120.359 119.950 0.193 0.000 2.095 42 F HA -0.176 4.350 4.527 -0.001 0.000 0.298 42 F C 2.427 178.302 175.800 0.125 0.000 1.104 42 F CA 2.055 60.167 58.000 0.186 0.000 1.232 42 F CB -0.296 38.777 39.000 0.122 0.000 0.987 42 F HN 0.041 nan 8.300 nan 0.000 0.475 43 V N -0.062 119.992 119.914 0.232 0.000 2.427 43 V HA -0.249 3.870 4.120 -0.001 0.000 0.248 43 V C 2.152 178.245 176.094 -0.001 0.000 1.051 43 V CA 2.049 64.409 62.300 0.101 0.000 1.048 43 V CB -0.611 31.285 31.823 0.122 0.000 0.666 43 V HN 0.335 nan 8.190 nan 0.000 0.456 44 E N -0.562 119.640 120.200 0.003 0.000 2.072 44 E HA -0.212 4.138 4.350 -0.001 0.000 0.191 44 E C 2.094 178.462 176.600 -0.386 0.000 0.985 44 E CA 1.364 57.714 56.400 -0.083 0.000 0.801 44 E CB -0.202 29.533 29.700 0.058 0.000 0.750 44 E HN 0.584 nan 8.360 nan 0.000 0.452 45 F N 2.468 121.973 119.950 -0.741 0.000 2.146 45 F HA -0.150 4.377 4.527 -0.001 0.000 0.298 45 F C 1.946 177.512 175.800 -0.389 0.000 1.096 45 F CA 1.260 58.725 58.000 -0.891 0.000 1.275 45 F CB -0.005 38.617 39.000 -0.630 0.000 1.008 45 F HN -0.217 nan 8.300 nan 0.000 0.480 46 K N 0.666 120.811 120.400 -0.425 0.000 2.026 46 K HA -0.181 4.139 4.320 -0.001 0.000 0.208 46 K C 1.868 178.289 176.600 -0.298 0.000 1.048 46 K CA 1.784 57.816 56.287 -0.425 0.000 0.929 46 K CB -1.224 31.108 32.500 -0.279 0.000 0.713 46 K HN 0.470 nan 8.250 nan 0.000 0.439 47 N N 0.059 118.646 118.700 -0.189 0.000 2.120 47 N HA -0.156 4.583 4.740 -0.001 0.000 0.188 47 N C 1.770 177.197 175.510 -0.137 0.000 1.024 47 N CA 0.754 53.730 53.050 -0.123 0.000 0.852 47 N CB -0.239 38.221 38.487 -0.046 0.000 1.003 47 N HN 0.061 nan 8.380 nan 0.000 0.424 48 F N 2.454 122.235 119.950 -0.281 0.000 2.095 48 F HA -0.160 4.367 4.527 -0.001 0.000 0.298 48 F C 1.977 177.615 175.800 -0.270 0.000 1.104 48 F CA 1.512 59.365 58.000 -0.244 0.000 1.232 48 F CB -0.063 38.777 39.000 -0.266 0.000 0.987 48 F HN -0.160 nan 8.300 nan 0.000 0.475 49 K N -0.017 120.120 120.400 -0.438 0.000 2.283 49 K HA -0.134 4.185 4.320 -0.001 0.000 0.202 49 K C 1.931 178.298 176.600 -0.388 0.000 1.048 49 K CA 1.238 57.239 56.287 -0.476 0.000 0.948 49 K CB -0.104 32.123 32.500 -0.455 0.000 0.742 49 K HN 0.333 nan 8.250 nan 0.000 0.458 50 K N 0.495 120.704 120.400 -0.318 0.000 2.243 50 K HA -0.051 4.268 4.320 -0.001 0.000 0.201 50 K C 1.581 178.042 176.600 -0.232 0.000 1.051 50 K CA 0.792 56.940 56.287 -0.231 0.000 0.970 50 K CB 0.278 32.677 32.500 -0.170 0.000 0.755 50 K HN 0.195 nan 8.250 nan 0.000 0.465 51 E N 0.483 120.509 120.200 -0.290 0.000 2.140 51 E HA -0.016 4.334 4.350 -0.001 0.000 0.191 51 E C 0.079 176.480 176.600 -0.331 0.000 0.973 51 E CA 0.664 56.910 56.400 -0.256 0.000 0.829 51 E CB 0.340 29.919 29.700 -0.203 0.000 0.781 51 E HN -0.096 nan 8.360 nan 0.000 0.466 52 K N 1.224 121.292 120.400 -0.554 0.000 2.164 52 K HA 0.117 4.436 4.320 -0.001 0.000 0.258 52 K C -1.001 175.357 176.600 -0.403 0.000 0.951 52 K CA -0.462 55.502 56.287 -0.538 0.000 0.844 52 K CB 1.511 33.472 32.500 -0.899 0.000 1.099 52 K HN -0.185 nan 8.250 nan 0.000 0.435 53 D N 2.325 122.568 120.400 -0.261 0.000 2.517 53 D HA 0.032 4.671 4.640 -0.001 0.000 0.220 53 D C -0.709 175.486 176.300 -0.176 0.000 1.158 53 D CA -0.224 53.659 54.000 -0.195 0.000 0.992 53 D CB -0.078 40.636 40.800 -0.144 0.000 1.058 53 D HN 0.534 nan 8.370 nan 0.000 0.516 54 T N 1.052 115.501 114.554 -0.176 0.000 2.910 54 T HA 0.361 4.710 4.350 -0.001 0.000 0.293 54 T C -1.127 173.474 174.700 -0.165 0.000 1.015 54 T CA -1.189 60.846 62.100 -0.108 0.000 1.094 54 T CB 1.654 70.528 68.868 0.010 0.000 0.968 54 T HN 0.127 nan 8.240 nan 0.000 0.521 55 P HA 0.079 nan 4.420 nan 0.000 0.220 55 P C 0.445 177.356 177.300 -0.649 0.000 1.152 55 P CA 0.983 63.721 63.100 -0.604 0.000 0.812 55 P CB 0.033 31.161 31.700 -0.954 0.000 0.792 56 F N -0.866 119.118 119.950 0.057 0.000 2.772 56 F HA 0.290 4.817 4.527 -0.001 0.000 0.316 56 F C 0.362 176.219 175.800 0.095 0.000 1.114 56 F CA -0.544 57.496 58.000 0.067 0.000 1.191 56 F CB -0.025 39.020 39.000 0.075 0.000 1.065 56 F HN -0.236 nan 8.300 nan 0.000 0.534 57 E N 0.846 121.173 120.200 0.211 0.000 2.586 57 E HA -0.246 4.104 4.350 -0.001 0.000 0.259 57 E C -0.300 176.521 176.600 0.368 0.000 1.107 57 E CA 0.473 56.993 56.400 0.200 0.000 0.754 57 E CB -1.414 28.353 29.700 0.113 0.000 1.335 57 E HN 0.609 nan 8.360 nan 0.000 0.411 58 Q N -0.550 119.496 119.800 0.409 0.000 2.458 58 Q HA 0.705 5.045 4.340 -0.001 0.000 0.282 58 Q C -0.291 175.971 176.000 0.437 0.000 1.106 58 Q CA -0.885 55.180 55.803 0.438 0.000 0.814 58 Q CB 2.687 31.631 28.738 0.344 0.000 1.425 58 Q HN 0.101 nan 8.270 nan 0.000 0.437 59 V N -2.261 117.884 119.914 0.386 0.000 3.046 59 V HA 0.687 4.807 4.120 -0.001 0.000 0.316 59 V C -2.482 173.879 176.094 0.444 0.000 1.104 59 V CA -2.458 60.058 62.300 0.360 0.000 1.006 59 V CB 1.201 33.147 31.823 0.205 0.000 1.058 59 V HN 0.680 nan 8.190 nan 0.000 0.440 60 P HA 0.358 nan 4.420 nan 0.000 0.270 60 P C -1.161 176.287 177.300 0.246 0.000 1.223 60 P CA 0.030 63.295 63.100 0.276 0.000 0.785 60 P CB 0.932 32.652 31.700 0.033 0.000 0.923 61 I N 1.869 122.599 120.570 0.266 0.000 2.569 61 I HA 0.273 4.443 4.170 -0.001 0.000 0.290 61 I C -0.391 175.927 176.117 0.335 0.000 1.088 61 I CA -0.899 60.588 61.300 0.312 0.000 1.047 61 I CB 1.807 40.066 38.000 0.433 0.000 1.237 61 I HN 0.257 nan 8.210 nan 0.000 0.421 62 L N 6.460 127.835 121.223 0.253 0.000 2.298 62 L HA 0.458 4.797 4.340 -0.001 0.000 0.284 62 L C -0.329 176.686 176.870 0.242 0.000 1.013 62 L CA -0.021 54.962 54.840 0.239 0.000 0.824 62 L CB 1.379 43.545 42.059 0.178 0.000 1.221 62 L HN 0.637 nan 8.230 nan 0.000 0.418 63 Q N 5.306 125.279 119.800 0.289 0.000 2.325 63 Q HA 0.551 4.891 4.340 -0.001 0.000 0.262 63 Q C -1.403 174.701 176.000 0.174 0.000 0.968 63 Q CA -0.423 55.529 55.803 0.248 0.000 0.877 63 Q CB 1.210 30.168 28.738 0.366 0.000 1.253 63 Q HN 0.711 nan 8.270 nan 0.000 0.448 64 I N 4.763 125.414 120.570 0.135 0.000 2.420 64 I HA 0.361 4.531 4.170 -0.001 0.000 0.282 64 I C 0.814 176.985 176.117 0.091 0.000 1.019 64 I CA -0.293 61.077 61.300 0.116 0.000 1.130 64 I CB 1.084 39.168 38.000 0.140 0.000 1.262 64 I HN 1.023 nan 8.210 nan 0.000 0.454 65 G N 5.899 114.747 108.800 0.079 0.000 2.574 65 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.301 65 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.301 65 G C 0.448 175.386 174.900 0.064 0.000 1.166 65 G CA 0.495 45.633 45.100 0.062 0.000 0.971 65 G HN 0.577 nan 8.290 nan 0.000 0.542 66 D N 0.883 121.311 120.400 0.048 0.000 2.369 66 D HA 0.210 4.850 4.640 -0.001 0.000 0.211 66 D C 1.141 177.459 176.300 0.031 0.000 1.077 66 D CA -0.001 54.021 54.000 0.037 0.000 0.842 66 D CB 0.347 41.159 40.800 0.020 0.000 0.947 66 D HN 0.287 nan 8.370 nan 0.000 0.509 67 L N 2.002 123.248 121.223 0.039 0.000 2.410 67 L HA 0.117 4.456 4.340 -0.001 0.000 0.273 67 L C -0.049 176.845 176.870 0.040 0.000 1.144 67 L CA 0.041 54.895 54.840 0.024 0.000 0.863 67 L CB 0.952 43.022 42.059 0.019 0.000 1.140 67 L HN -0.225 nan 8.230 nan 0.000 0.463 68 I N 5.967 126.546 120.570 0.015 0.000 2.339 68 I HA 0.355 4.524 4.170 -0.001 0.000 0.290 68 I C -0.073 176.051 176.117 0.010 0.000 0.994 68 I CA -0.332 60.989 61.300 0.035 0.000 1.191 68 I CB 1.436 39.436 38.000 0.001 0.000 1.343 68 I HN 0.428 nan 8.210 nan 0.000 0.458 69 L N 5.748 126.998 121.223 0.046 0.000 2.333 69 L HA 0.784 5.124 4.340 -0.001 0.000 0.280 69 L C 0.157 177.073 176.870 0.076 0.000 1.004 69 L CA -0.541 54.307 54.840 0.013 0.000 0.820 69 L CB 1.864 43.910 42.059 -0.021 0.000 1.247 69 L HN 0.651 nan 8.230 nan 0.000 0.416 70 A N 2.689 125.554 122.820 0.075 0.000 2.346 70 A HA 0.786 5.105 4.320 -0.001 0.000 0.313 70 A C -1.019 176.668 177.584 0.171 0.000 1.140 70 A CA -0.410 51.717 52.037 0.150 0.000 0.826 70 A CB 1.532 20.632 19.000 0.167 0.000 1.332 70 A HN 0.663 nan 8.150 nan 0.000 0.457 71 Q N -0.134 119.790 119.800 0.207 0.000 2.418 71 Q HA -0.136 4.204 4.340 -0.001 0.000 0.290 71 Q C 1.048 177.118 176.000 0.117 0.000 1.266 71 Q CA 0.783 56.689 55.803 0.171 0.000 0.732 71 Q CB -1.835 27.012 28.738 0.182 0.000 0.850 71 Q HN 1.533 nan 8.270 nan 0.000 0.314 72 S N 1.224 116.985 115.700 0.101 0.000 2.374 72 S HA -0.309 4.161 4.470 -0.001 0.000 0.227 72 S C 1.414 176.069 174.600 0.092 0.000 1.037 72 S CA 1.809 60.048 58.200 0.064 0.000 1.024 72 S CB 0.000 63.225 63.200 0.041 0.000 0.861 72 S HN 0.650 nan 8.310 nan 0.000 0.456 73 Q N 1.277 121.168 119.800 0.151 0.000 2.084 73 Q HA 0.031 4.371 4.340 -0.001 0.000 0.202 73 Q C 2.691 178.776 176.000 0.141 0.000 0.978 73 Q CA 1.463 57.416 55.803 0.249 0.000 0.844 73 Q CB -0.562 28.321 28.738 0.241 0.000 0.898 73 Q HN 0.781 nan 8.270 nan 0.000 0.426 74 A N 0.858 123.741 122.820 0.105 0.000 1.898 74 A HA -0.162 4.157 4.320 -0.001 0.000 0.216 74 A C 2.044 179.666 177.584 0.062 0.000 1.181 74 A CA 1.073 53.158 52.037 0.081 0.000 0.620 74 A CB -0.622 18.427 19.000 0.082 0.000 0.819 74 A HN 0.297 nan 8.150 nan 0.000 0.442 75 I N -0.445 120.155 120.570 0.050 0.000 2.163 75 I HA -0.241 3.929 4.170 -0.001 0.000 0.243 75 I C 2.368 178.487 176.117 0.002 0.000 1.085 75 I CA 1.239 62.570 61.300 0.050 0.000 1.347 75 I CB -0.397 37.614 38.000 0.019 0.000 1.044 75 I HN 0.156 nan 8.210 nan 0.000 0.408 76 V N 0.790 120.644 119.914 -0.100 0.000 2.287 76 V HA -0.297 3.823 4.120 -0.001 0.000 0.248 76 V C 2.581 178.436 176.094 -0.399 0.000 1.053 76 V CA 1.949 64.082 62.300 -0.278 0.000 1.027 76 V CB -0.727 30.874 31.823 -0.370 0.000 0.646 76 V HN 0.372 nan 8.190 nan 0.000 0.447 77 R N -1.496 118.807 120.500 -0.329 0.000 2.092 77 R HA -0.171 4.169 4.340 -0.001 0.000 0.231 77 R C 2.323 178.545 176.300 -0.131 0.000 1.119 77 R CA 1.858 57.752 56.100 -0.344 0.000 0.970 77 R CB -0.491 29.722 30.300 -0.144 0.000 0.864 77 R HN 0.635 nan 8.270 nan 0.000 0.440 78 Y N 1.679 121.902 120.300 -0.129 0.000 2.114 78 Y HA -0.206 4.344 4.550 -0.000 0.000 0.284 78 Y C 1.925 177.793 175.900 -0.055 0.000 1.143 78 Y CA 1.538 59.598 58.100 -0.066 0.000 1.135 78 Y CB -0.350 38.094 38.460 -0.026 0.000 0.980 78 Y HN -0.065 nan 8.280 nan 0.000 0.499 79 L N -0.931 120.272 121.223 -0.033 0.000 2.083 79 L HA -0.252 4.088 4.340 -0.001 0.000 0.209 79 L C 2.537 179.399 176.870 -0.014 0.000 1.083 79 L CA 1.545 56.383 54.840 -0.003 0.000 0.752 79 L CB -0.784 41.297 42.059 0.036 0.000 0.899 79 L HN 0.152 nan 8.230 nan 0.000 0.433 80 S N -0.327 115.296 115.700 -0.129 0.000 2.382 80 S HA -0.168 4.302 4.470 -0.001 0.000 0.228 80 S C 1.957 176.529 174.600 -0.047 0.000 1.027 80 S CA 1.252 59.405 58.200 -0.078 0.000 0.991 80 S CB -0.063 62.995 63.200 -0.235 0.000 0.823 80 S HN 0.374 nan 8.310 nan 0.000 0.469 81 K N 1.125 121.450 120.400 -0.124 0.000 2.025 81 K HA -0.043 4.277 4.320 -0.001 0.000 0.207 81 K C 2.250 178.731 176.600 -0.200 0.000 1.049 81 K CA 0.968 57.183 56.287 -0.119 0.000 0.933 81 K CB -0.169 32.258 32.500 -0.122 0.000 0.714 81 K HN 0.196 nan 8.250 nan 0.000 0.438 82 K N 0.234 120.409 120.400 -0.375 0.000 2.147 82 K HA -0.155 4.165 4.320 -0.001 0.000 0.205 82 K C 0.699 176.911 176.600 -0.646 0.000 1.049 82 K CA 1.413 57.353 56.287 -0.578 0.000 0.936 82 K CB 0.103 32.083 32.500 -0.866 0.000 0.722 82 K HN 0.148 nan 8.250 nan 0.000 0.446 83 Y N 0.872 121.124 120.300 -0.080 0.000 2.636 83 Y HA 0.247 4.797 4.550 -0.001 0.000 0.260 83 Y C -0.408 175.501 175.900 0.015 0.000 1.177 83 Y CA -0.736 57.354 58.100 -0.018 0.000 1.209 83 Y CB 0.257 38.724 38.460 0.012 0.000 1.166 83 Y HN 0.053 nan 8.280 nan 0.000 0.531 84 N N 1.710 120.451 118.700 0.068 0.000 2.688 84 N HA -0.210 4.530 4.740 -0.001 0.000 0.258 84 N C -0.053 175.526 175.510 0.114 0.000 1.016 84 N CA 1.387 54.480 53.050 0.071 0.000 0.747 84 N CB -1.442 37.076 38.487 0.053 0.000 0.895 84 N HN 0.703 nan 8.380 nan 0.000 0.543 85 I N -3.266 117.383 120.570 0.132 0.000 3.426 85 I HA 0.279 4.449 4.170 -0.001 0.000 0.329 85 I C 1.385 177.619 176.117 0.194 0.000 1.553 85 I CA -0.794 60.591 61.300 0.140 0.000 1.019 85 I CB -0.064 38.021 38.000 0.141 0.000 1.376 85 I HN 0.180 nan 8.210 nan 0.000 0.525 86 C N -0.699 118.705 119.300 0.174 0.000 2.611 86 C HA 0.801 5.261 4.460 -0.001 0.000 0.282 86 C C 1.169 176.247 174.990 0.147 0.000 1.321 86 C CA 0.093 59.256 59.018 0.242 0.000 1.747 86 C CB -0.616 27.222 27.740 0.164 0.000 2.124 86 C HN 0.894 nan 8.230 nan 0.000 0.531 87 G N 1.054 109.908 108.800 0.092 0.000 3.101 87 G HA2 0.082 4.042 3.960 -0.001 0.000 0.672 87 G HA3 0.082 4.042 3.960 -0.001 0.000 0.672 87 G C -0.413 174.523 174.900 0.060 0.000 1.331 87 G CA -0.276 44.866 45.100 0.069 0.000 0.925 87 G HN 0.162 nan 8.290 nan 0.000 0.596 88 E N 0.104 120.331 120.200 0.045 0.000 2.463 88 E HA 0.153 4.502 4.350 -0.001 0.000 0.201 88 E C 1.260 177.884 176.600 0.040 0.000 1.045 88 E CA 1.608 58.030 56.400 0.036 0.000 0.872 88 E CB 0.182 29.897 29.700 0.025 0.000 0.797 88 E HN 0.506 nan 8.360 nan 0.000 0.538 89 S N -1.223 114.508 115.700 0.051 0.000 2.599 89 S HA 0.246 4.715 4.470 -0.001 0.000 0.287 89 S C 0.408 175.037 174.600 0.049 0.000 1.105 89 S CA -0.843 57.384 58.200 0.045 0.000 0.899 89 S CB 1.702 64.931 63.200 0.048 0.000 1.100 89 S HN 0.013 nan 8.310 nan 0.000 0.482 90 E N 0.173 120.395 120.200 0.037 0.000 2.150 90 E HA -0.128 4.222 4.350 -0.001 0.000 0.193 90 E C 1.611 178.237 176.600 0.042 0.000 0.985 90 E CA 0.653 57.079 56.400 0.043 0.000 0.814 90 E CB -0.051 29.664 29.700 0.025 0.000 0.752 90 E HN 0.393 nan 8.360 nan 0.000 0.466 91 L N 1.268 122.493 121.223 0.004 0.000 2.109 91 L HA -0.066 4.273 4.340 -0.001 0.000 0.207 91 L C 1.481 178.304 176.870 -0.078 0.000 1.086 91 L CA 1.597 56.393 54.840 -0.074 0.000 0.760 91 L CB -0.286 41.720 42.059 -0.088 0.000 0.910 91 L HN -0.015 nan 8.230 nan 0.000 0.437 92 N N -0.330 118.404 118.700 0.057 0.000 2.331 92 N HA -0.151 4.589 4.740 -0.001 0.000 0.180 92 N C 1.718 177.305 175.510 0.127 0.000 1.019 92 N CA 0.886 54.032 53.050 0.160 0.000 0.881 92 N CB -0.006 38.571 38.487 0.150 0.000 0.972 92 N HN 0.408 nan 8.380 nan 0.000 0.435 93 E N 0.463 120.724 120.200 0.101 0.000 2.107 93 E HA -0.089 4.260 4.350 -0.001 0.000 0.191 93 E C 1.682 178.345 176.600 0.105 0.000 0.982 93 E CA 0.590 57.060 56.400 0.116 0.000 0.809 93 E CB -0.491 29.284 29.700 0.126 0.000 0.756 93 E HN 0.310 nan 8.360 nan 0.000 0.459 94 F N 0.137 120.080 119.950 -0.012 0.000 2.102 94 F HA -0.196 4.330 4.527 -0.001 0.000 0.298 94 F C 1.869 177.705 175.800 0.059 0.000 1.105 94 F CA 1.737 59.721 58.000 -0.027 0.000 1.239 94 F CB -0.774 38.124 39.000 -0.171 0.000 0.991 94 F HN 0.097 nan 8.300 nan 0.000 0.474 95 Y N 0.108 120.285 120.300 -0.204 0.000 2.165 95 Y HA -0.235 4.314 4.550 -0.001 0.000 0.286 95 Y C 2.699 178.463 175.900 -0.226 0.000 1.155 95 Y CA 0.680 58.632 58.100 -0.247 0.000 1.164 95 Y CB -0.732 37.751 38.460 0.037 0.000 0.978 95 Y HN 0.222 nan 8.280 nan 0.000 0.513 96 A N -0.220 122.599 122.820 -0.002 0.000 1.933 96 A HA -0.225 4.095 4.320 -0.001 0.000 0.218 96 A C 1.856 179.346 177.584 -0.158 0.000 1.175 96 A CA 1.908 53.845 52.037 -0.166 0.000 0.628 96 A CB -0.609 18.206 19.000 -0.309 0.000 0.814 96 A HN 0.418 nan 8.150 nan 0.000 0.444 97 D N -0.561 119.815 120.400 -0.041 0.000 2.097 97 D HA -0.171 4.469 4.640 -0.001 0.000 0.197 97 D C 1.945 178.260 176.300 0.025 0.000 0.984 97 D CA 1.563 55.636 54.000 0.121 0.000 0.826 97 D CB -0.321 40.534 40.800 0.091 0.000 0.973 97 D HN 0.401 nan 8.370 nan 0.000 0.460 98 M N 0.028 119.475 119.600 -0.255 0.000 2.108 98 M HA -0.175 4.305 4.480 -0.001 0.000 0.261 98 M C 2.104 178.408 176.300 0.006 0.000 1.066 98 M CA 1.299 56.476 55.300 -0.204 0.000 1.107 98 M CB -0.181 32.147 32.600 -0.453 0.000 1.356 98 M HN 0.037 nan 8.290 nan 0.000 0.406 99 I N -0.242 120.341 120.570 0.022 0.000 2.252 99 I HA -0.281 3.889 4.170 -0.001 0.000 0.245 99 I C 2.308 178.525 176.117 0.167 0.000 1.102 99 I CA 0.971 62.330 61.300 0.099 0.000 1.385 99 I CB -0.561 37.418 38.000 -0.034 0.000 1.064 99 I HN 0.277 nan 8.210 nan 0.000 0.414 100 F N 1.491 121.424 119.950 -0.029 0.000 2.134 100 F HA -0.259 4.268 4.527 -0.001 0.000 0.299 100 F C 2.525 178.380 175.800 0.091 0.000 1.097 100 F CA 1.141 59.163 58.000 0.038 0.000 1.264 100 F CB -0.754 38.341 39.000 0.158 0.000 1.001 100 F HN 0.107 nan 8.300 nan 0.000 0.479 101 C N 0.458 119.762 119.300 0.005 0.000 2.425 101 C HA -0.068 4.392 4.460 -0.001 0.000 0.277 101 C C 3.117 178.115 174.990 0.014 0.000 1.280 101 C CA 1.183 60.148 59.018 -0.088 0.000 1.744 101 C CB -1.926 25.820 27.740 0.010 0.000 1.989 101 C HN 0.683 nan 8.230 nan 0.000 0.491 102 G N 0.136 109.043 108.800 0.178 0.000 2.418 102 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.217 102 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.217 102 G C 1.689 176.790 174.900 0.335 0.000 1.158 102 G CA 1.133 46.474 45.100 0.402 0.000 0.771 102 G HN 0.386 nan 8.290 nan 0.000 0.545 103 V N 0.327 120.415 119.914 0.291 0.000 2.469 103 V HA -0.246 3.874 4.120 -0.001 0.000 0.251 103 V C 2.876 178.976 176.094 0.009 0.000 1.064 103 V CA 2.292 64.679 62.300 0.145 0.000 1.066 103 V CB -0.357 31.493 31.823 0.045 0.000 0.667 103 V HN 0.353 nan 8.190 nan 0.000 0.461 104 Q N -0.345 119.395 119.800 -0.099 0.000 2.079 104 Q HA -0.184 4.156 4.340 -0.001 0.000 0.200 104 Q C 2.001 177.948 176.000 -0.088 0.000 0.974 104 Q CA 1.854 57.581 55.803 -0.127 0.000 0.840 104 Q CB -0.242 28.346 28.738 -0.249 0.000 0.898 104 Q HN 0.628 nan 8.270 nan 0.000 0.430 105 D N -0.282 120.010 120.400 -0.181 0.000 2.097 105 D HA -0.162 4.478 4.640 -0.001 0.000 0.195 105 D C 1.732 177.787 176.300 -0.407 0.000 0.989 105 D CA 0.978 54.808 54.000 -0.283 0.000 0.827 105 D CB -0.158 40.420 40.800 -0.368 0.000 0.966 105 D HN 0.248 nan 8.370 nan 0.000 0.456 106 I N 0.014 120.175 120.570 -0.681 0.000 2.406 106 I HA -0.158 4.012 4.170 -0.001 0.000 0.249 106 I C 2.104 178.195 176.117 -0.044 0.000 1.122 106 I CA 1.390 62.373 61.300 -0.527 0.000 1.431 106 I CB -0.311 37.367 38.000 -0.537 0.000 1.087 106 I HN 0.044 nan 8.210 nan 0.000 0.424 107 H N -1.437 117.577 119.070 -0.094 0.000 2.353 107 H HA -0.272 4.284 4.556 -0.000 0.000 0.300 107 H C 2.127 177.477 175.328 0.036 0.000 1.090 107 H CA 1.702 57.747 56.048 -0.005 0.000 1.327 107 H CB -0.122 29.629 29.762 -0.019 0.000 1.383 107 H HN 0.485 nan 8.280 nan 0.000 0.508 108 Y N 1.833 122.156 120.300 0.038 0.000 2.207 108 Y HA -0.229 4.321 4.550 -0.001 0.000 0.287 108 Y C 2.019 177.902 175.900 -0.029 0.000 1.156 108 Y CA 1.682 59.767 58.100 -0.026 0.000 1.182 108 Y CB -0.090 38.342 38.460 -0.047 0.000 0.979 108 Y HN 0.056 nan 8.280 nan 0.000 0.521 109 K N -0.896 119.432 120.400 -0.119 0.000 2.097 109 K HA -0.152 4.168 4.320 -0.001 0.000 0.205 109 K C 1.981 178.362 176.600 -0.364 0.000 1.050 109 K CA 1.470 57.642 56.287 -0.192 0.000 0.938 109 K CB -0.544 32.023 32.500 0.112 0.000 0.718 109 K HN 0.360 nan 8.250 nan 0.000 0.442 110 F N 3.104 122.754 119.950 -0.500 0.000 2.102 110 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 110 F C 1.711 177.166 175.800 -0.575 0.000 1.105 110 F CA 1.362 58.828 58.000 -0.889 0.000 1.239 110 F CB -0.328 38.405 39.000 -0.445 0.000 0.991 110 F HN -0.005 nan 8.300 nan 0.000 0.474 111 N N 1.054 119.453 118.700 -0.502 0.000 2.104 111 N HA -0.217 4.523 4.740 -0.001 0.000 0.190 111 N C 1.452 176.452 175.510 -0.850 0.000 1.024 111 N CA 1.474 54.105 53.050 -0.699 0.000 0.853 111 N CB -0.832 37.385 38.487 -0.450 0.000 1.008 111 N HN 0.369 nan 8.380 nan 0.000 0.424 112 N N 0.059 118.394 118.700 -0.608 0.000 2.289 112 N HA -0.064 4.675 4.740 -0.001 0.000 0.184 112 N C 1.471 176.759 175.510 -0.370 0.000 1.016 112 N CA 0.989 53.824 53.050 -0.359 0.000 0.872 112 N CB -0.308 37.976 38.487 -0.337 0.000 0.973 112 N HN 0.300 nan 8.380 nan 0.000 0.433 113 T N 0.195 114.436 114.554 -0.523 0.000 2.837 113 T HA -0.032 4.317 4.350 -0.001 0.000 0.248 113 T C 1.686 176.100 174.700 -0.476 0.000 1.033 113 T CA 0.695 62.543 62.100 -0.419 0.000 1.150 113 T CB -0.318 68.296 68.868 -0.422 0.000 0.865 113 T HN 0.220 nan 8.240 nan 0.000 0.425 114 N N 0.626 118.854 118.700 -0.786 0.000 2.309 114 N HA 0.034 4.774 4.740 -0.001 0.000 0.182 114 N C 1.493 176.645 175.510 -0.598 0.000 1.018 114 N CA 1.068 53.674 53.050 -0.740 0.000 0.876 114 N CB -0.186 37.531 38.487 -1.284 0.000 0.972 114 N HN 0.347 nan 8.380 nan 0.000 0.434 115 L N -2.205 118.565 121.223 -0.755 0.000 2.515 115 L HA 0.241 4.580 4.340 -0.001 0.000 0.202 115 L C 0.581 177.119 176.870 -0.554 0.000 1.056 115 L CA 0.155 54.532 54.840 -0.772 0.000 0.847 115 L CB -0.131 41.191 42.059 -1.228 0.000 1.131 115 L HN 0.018 nan 8.230 nan 0.000 0.484 116 F N 0.584 120.372 119.950 -0.270 0.000 2.663 116 F HA 0.199 4.726 4.527 -0.000 0.000 0.299 116 F C 0.396 176.096 175.800 -0.166 0.000 1.143 116 F CA -0.425 57.452 58.000 -0.206 0.000 1.387 116 F CB -0.121 38.757 39.000 -0.204 0.000 1.019 116 F HN -0.068 nan 8.300 nan 0.000 0.523 117 K N 0.672 121.033 120.400 -0.065 0.000 3.096 117 K HA -0.194 4.125 4.320 -0.001 0.000 0.266 117 K C -0.425 176.150 176.600 -0.041 0.000 1.043 117 K CA 0.158 56.410 56.287 -0.058 0.000 0.758 117 K CB -1.293 31.190 32.500 -0.027 0.000 1.260 117 K HN 0.327 nan 8.250 nan 0.000 0.481 118 Q N 1.565 121.325 119.800 -0.066 0.000 2.235 118 Q HA 0.100 4.440 4.340 -0.001 0.000 0.250 118 Q C 0.305 176.285 176.000 -0.032 0.000 0.909 118 Q CA -0.555 55.221 55.803 -0.044 0.000 0.910 118 Q CB 0.908 29.611 28.738 -0.059 0.000 1.223 118 Q HN 0.322 nan 8.270 nan 0.000 0.432 119 N N 1.781 120.480 118.700 -0.001 0.000 2.047 119 N HA -0.213 4.526 4.740 -0.001 0.000 0.292 119 N C 0.532 176.071 175.510 0.048 0.000 1.356 119 N CA 0.673 53.737 53.050 0.023 0.000 0.836 119 N CB 0.316 38.822 38.487 0.031 0.000 1.113 119 N HN 0.724 nan 8.380 nan 0.000 0.495 120 E N 1.648 121.886 120.200 0.065 0.000 2.208 120 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 120 E C 1.185 177.860 176.600 0.126 0.000 0.988 120 E CA 1.409 57.883 56.400 0.123 0.000 0.828 120 E CB -0.462 29.338 29.700 0.167 0.000 0.763 120 E HN 0.730 nan 8.360 nan 0.000 0.478 121 T N -0.558 114.043 114.554 0.078 0.000 2.665 121 T HA -0.232 4.118 4.350 -0.001 0.000 0.268 121 T C 2.082 176.809 174.700 0.045 0.000 1.035 121 T CA 2.009 64.138 62.100 0.049 0.000 1.151 121 T CB -1.174 67.716 68.868 0.038 0.000 0.862 121 T HN 0.122 nan 8.240 nan 0.000 0.438 122 T N 1.294 115.889 114.554 0.067 0.000 2.788 122 T HA 0.030 4.379 4.350 -0.001 0.000 0.268 122 T C 1.345 176.095 174.700 0.083 0.000 1.044 122 T CA 1.226 63.366 62.100 0.067 0.000 1.139 122 T CB -0.570 68.346 68.868 0.079 0.000 0.867 122 T HN 0.422 nan 8.240 nan 0.000 0.454 123 F N 1.619 121.554 119.950 -0.024 0.000 2.084 123 F HA 0.062 4.589 4.527 -0.000 0.000 0.296 123 F C 1.874 177.634 175.800 -0.067 0.000 1.111 123 F CA 1.094 59.074 58.000 -0.034 0.000 1.224 123 F CB -0.479 38.499 39.000 -0.037 0.000 0.991 123 F HN 0.036 nan 8.300 nan 0.000 0.471 124 L N 0.093 121.211 121.223 -0.174 0.000 2.141 124 L HA -0.183 4.156 4.340 -0.001 0.000 0.209 124 L C 1.690 178.440 176.870 -0.200 0.000 1.094 124 L CA 1.043 55.706 54.840 -0.295 0.000 0.763 124 L CB -0.618 41.323 42.059 -0.197 0.000 0.908 124 L HN 0.220 nan 8.230 nan 0.000 0.437 125 N N -0.827 117.805 118.700 -0.113 0.000 2.388 125 N HA -0.014 4.725 4.740 -0.001 0.000 0.176 125 N C 1.209 176.682 175.510 -0.062 0.000 1.062 125 N CA 0.590 53.598 53.050 -0.070 0.000 0.895 125 N CB 0.603 39.072 38.487 -0.030 0.000 1.018 125 N HN 0.475 nan 8.380 nan 0.000 0.456 126 E N -0.212 119.948 120.200 -0.067 0.000 2.406 126 E HA 0.100 4.449 4.350 -0.001 0.000 0.204 126 E C 0.494 177.075 176.600 -0.032 0.000 0.820 126 E CA 0.059 56.440 56.400 -0.033 0.000 1.136 126 E CB 0.468 30.176 29.700 0.013 0.000 1.129 126 E HN 0.075 nan 8.360 nan 0.000 0.530 127 D N 1.319 121.682 120.400 -0.062 0.000 2.144 127 D HA -0.068 4.572 4.640 -0.001 0.000 0.207 127 D C 2.067 178.292 176.300 -0.125 0.000 0.970 127 D CA 0.567 54.569 54.000 0.005 0.000 0.853 127 D CB 0.024 40.851 40.800 0.045 0.000 1.007 127 D HN -0.015 nan 8.370 nan 0.000 0.469 128 L N 1.538 122.441 121.223 -0.533 0.000 1.994 128 L HA -0.074 4.266 4.340 -0.001 0.000 0.208 128 L C -0.966 175.776 176.870 -0.215 0.000 1.071 128 L CA 2.080 56.617 54.840 -0.505 0.000 0.745 128 L CB -1.503 40.075 42.059 -0.802 0.000 0.892 128 L HN -0.060 nan 8.230 nan 0.000 0.431 129 P HA -0.192 nan 4.420 nan 0.000 0.216 129 P C 1.501 178.745 177.300 -0.094 0.000 1.150 129 P CA 1.559 64.656 63.100 -0.005 0.000 0.837 129 P CB -0.023 31.692 31.700 0.025 0.000 0.786 130 K N -1.211 119.074 120.400 -0.191 0.000 1.985 130 K HA -0.156 4.164 4.320 -0.001 0.000 0.210 130 K C 1.911 177.984 176.600 -0.878 0.000 1.047 130 K CA 1.568 57.581 56.287 -0.458 0.000 0.932 130 K CB -0.606 31.663 32.500 -0.385 0.000 0.716 130 K HN 0.021 nan 8.250 nan 0.000 0.439 131 W N 1.077 122.005 121.300 -0.620 0.000 2.374 131 W HA -0.071 4.588 4.660 -0.000 0.000 0.288 131 W C 2.429 178.709 176.519 -0.398 0.000 1.218 131 W CA 1.071 58.089 57.345 -0.545 0.000 1.245 131 W CB -0.299 29.059 29.460 -0.170 0.000 1.126 131 W HN 0.096 nan 8.180 nan 0.000 0.545 132 S N -0.198 115.403 115.700 -0.166 0.000 2.368 132 S HA -0.128 4.341 4.470 -0.001 0.000 0.225 132 S C 2.140 176.492 174.600 -0.414 0.000 1.030 132 S CA 1.440 59.403 58.200 -0.396 0.000 0.999 132 S CB -1.045 61.363 63.200 -1.320 0.000 0.844 132 S HN 0.428 nan 8.310 nan 0.000 0.459 133 G N 0.475 109.099 108.800 -0.293 0.000 2.422 133 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.218 133 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.218 133 G C 1.098 175.987 174.900 -0.020 0.000 1.146 133 G CA 0.732 45.828 45.100 -0.007 0.000 0.769 133 G HN 0.453 nan 8.290 nan 0.000 0.547 134 Y N 0.360 120.515 120.300 -0.240 0.000 2.145 134 Y HA 0.010 4.560 4.550 -0.001 0.000 0.286 134 Y C 2.566 178.359 175.900 -0.179 0.000 1.145 134 Y CA 0.364 58.258 58.100 -0.344 0.000 1.148 134 Y CB -1.181 36.854 38.460 -0.707 0.000 0.981 134 Y HN 0.259 nan 8.280 nan 0.000 0.507 135 F N -0.047 120.041 119.950 0.230 0.000 2.146 135 F HA -0.169 4.357 4.527 -0.001 0.000 0.298 135 F C 2.443 178.382 175.800 0.231 0.000 1.096 135 F CA 1.209 59.384 58.000 0.292 0.000 1.275 135 F CB -0.333 38.824 39.000 0.262 0.000 1.008 135 F HN 0.010 nan 8.300 nan 0.000 0.480 136 E N 1.293 121.659 120.200 0.278 0.000 2.058 136 E HA -0.257 4.092 4.350 -0.001 0.000 0.194 136 E C 2.077 178.754 176.600 0.129 0.000 0.997 136 E CA 1.620 58.126 56.400 0.176 0.000 0.801 136 E CB -0.211 29.646 29.700 0.260 0.000 0.746 136 E HN 0.258 nan 8.360 nan 0.000 0.450 137 K N -0.225 120.258 120.400 0.138 0.000 2.057 137 K HA -0.113 4.206 4.320 -0.001 0.000 0.207 137 K C 2.174 178.825 176.600 0.085 0.000 1.049 137 K CA 1.313 57.657 56.287 0.095 0.000 0.931 137 K CB -0.176 32.376 32.500 0.087 0.000 0.714 137 K HN 0.201 nan 8.250 nan 0.000 0.440 138 L N 0.743 122.053 121.223 0.145 0.000 2.141 138 L HA -0.167 4.173 4.340 -0.001 0.000 0.209 138 L C 2.342 179.255 176.870 0.072 0.000 1.094 138 L CA 0.340 55.273 54.840 0.156 0.000 0.763 138 L CB -0.251 42.010 42.059 0.335 0.000 0.908 138 L HN 0.219 nan 8.230 nan 0.000 0.437 139 L N -0.103 121.097 121.223 -0.038 0.000 2.109 139 L HA -0.165 4.175 4.340 -0.001 0.000 0.207 139 L C 2.452 179.273 176.870 -0.082 0.000 1.086 139 L CA 1.662 56.313 54.840 -0.315 0.000 0.760 139 L CB -0.522 41.230 42.059 -0.512 0.000 0.910 139 L HN 0.107 nan 8.230 nan 0.000 0.437 140 K N -0.649 119.750 120.400 -0.001 0.000 2.097 140 K HA -0.193 4.127 4.320 -0.001 0.000 0.205 140 K C 2.056 178.684 176.600 0.046 0.000 1.050 140 K CA 1.331 57.647 56.287 0.050 0.000 0.938 140 K CB 0.073 32.601 32.500 0.047 0.000 0.718 140 K HN 0.243 nan 8.250 nan 0.000 0.442 141 K N 0.164 120.579 120.400 0.025 0.000 2.097 141 K HA -0.093 4.226 4.320 -0.001 0.000 0.205 141 K C 1.538 178.148 176.600 0.016 0.000 1.050 141 K CA 1.114 57.408 56.287 0.012 0.000 0.938 141 K CB -0.030 32.466 32.500 -0.007 0.000 0.718 141 K HN 0.156 nan 8.250 nan 0.000 0.442 142 N N 0.299 119.015 118.700 0.027 0.000 2.276 142 N HA -0.039 4.701 4.740 -0.001 0.000 0.212 142 N C -0.676 174.896 175.510 0.103 0.000 1.127 142 N CA 0.046 53.126 53.050 0.049 0.000 0.834 142 N CB 0.341 38.860 38.487 0.054 0.000 1.014 142 N HN 0.163 nan 8.380 nan 0.000 0.491 143 H N -1.540 117.507 119.070 -0.039 0.000 2.949 143 H HA 0.382 4.938 4.556 -0.001 0.000 0.310 143 H C 0.857 176.149 175.328 -0.060 0.000 1.405 143 H CA 1.009 57.020 56.048 -0.062 0.000 1.253 143 H CB 1.237 30.967 29.762 -0.053 0.000 1.932 143 H HN -0.033 nan 8.280 nan 0.000 0.602 144 T N -0.450 113.519 114.554 -0.975 0.000 12.940 144 T HA -0.277 4.073 4.350 -0.001 0.000 0.419 144 T C 0.697 175.187 174.700 -0.350 0.000 1.444 144 T CA 1.683 63.441 62.100 -0.570 0.000 2.373 144 T CB -1.387 67.355 68.868 -0.209 0.000 2.821 144 T HN 0.749 nan 8.240 nan 0.000 0.696 145 N N 2.127 120.701 118.700 -0.210 0.000 2.376 145 N HA 0.326 5.066 4.740 -0.001 0.000 0.249 145 N C 0.420 175.868 175.510 -0.105 0.000 1.140 145 N CA 0.226 53.198 53.050 -0.131 0.000 0.870 145 N CB 0.429 38.869 38.487 -0.078 0.000 1.124 145 N HN 0.612 nan 8.380 nan 0.000 0.505 146 N N -0.668 117.948 118.700 -0.142 0.000 2.121 146 N HA 0.134 4.874 4.740 -0.001 0.000 0.254 146 N C -0.576 174.892 175.510 -0.070 0.000 1.140 146 N CA 0.040 53.050 53.050 -0.067 0.000 0.785 146 N CB 0.509 38.991 38.487 -0.008 0.000 1.564 146 N HN 0.006 nan 8.380 nan 0.000 0.536 147 N N -0.491 118.100 118.700 -0.180 0.000 2.853 147 N HA 0.264 5.003 4.740 -0.001 0.000 0.258 147 N C -0.268 175.014 175.510 -0.381 0.000 1.444 147 N CA -0.382 52.569 53.050 -0.165 0.000 0.837 147 N CB 2.243 40.735 38.487 0.008 0.000 1.489 147 N HN -0.022 nan 8.380 nan 0.000 0.529 148 N N -0.148 118.388 118.700 -0.273 0.000 3.189 148 N HA 0.060 4.800 4.740 -0.001 0.000 0.204 148 N C 0.308 175.619 175.510 -0.333 0.000 1.231 148 N CA 0.375 53.260 53.050 -0.275 0.000 1.130 148 N CB -0.109 38.276 38.487 -0.170 0.000 1.393 148 N HN 0.408 nan 8.380 nan 0.000 0.540 149 D N -0.140 120.089 120.400 -0.285 0.000 2.347 149 D HA 0.092 4.731 4.640 -0.001 0.000 0.215 149 D C -0.523 175.428 176.300 -0.582 0.000 0.976 149 D CA 0.642 54.481 54.000 -0.268 0.000 0.884 149 D CB 0.230 40.970 40.800 -0.101 0.000 0.915 149 D HN 0.268 nan 8.370 nan 0.000 0.526 150 K N 0.135 120.058 120.400 -0.794 0.000 2.159 150 K HA 0.312 4.632 4.320 -0.001 0.000 0.266 150 K C -1.068 174.689 176.600 -1.405 0.000 0.975 150 K CA -0.645 54.827 56.287 -1.358 0.000 0.865 150 K CB 1.534 33.604 32.500 -0.716 0.000 1.087 150 K HN -0.092 nan 8.250 nan 0.000 0.446 151 Y N 1.869 121.272 120.300 -1.494 0.000 2.326 151 Y HA 0.331 4.881 4.550 -0.001 0.000 0.329 151 Y C -0.940 174.644 175.900 -0.527 0.000 0.973 151 Y CA -0.867 56.761 58.100 -0.788 0.000 1.162 151 Y CB 1.022 39.143 38.460 -0.566 0.000 1.147 151 Y HN 0.431 nan 8.280 nan 0.000 0.456 152 Y N 1.275 121.649 120.300 0.123 0.000 2.462 152 Y HA 0.381 4.931 4.550 -0.001 0.000 0.346 152 Y C 0.087 176.044 175.900 0.096 0.000 0.976 152 Y CA -1.289 56.940 58.100 0.214 0.000 1.044 152 Y CB 1.128 39.692 38.460 0.174 0.000 1.230 152 Y HN 0.521 nan 8.280 nan 0.000 0.455 153 F N 0.244 120.358 119.950 0.275 0.000 2.367 153 F HA 0.108 4.635 4.527 -0.000 0.000 0.298 153 F C 0.325 176.191 175.800 0.109 0.000 1.094 153 F CA 0.622 58.700 58.000 0.128 0.000 1.409 153 F CB 0.416 39.446 39.000 0.050 0.000 1.064 153 F HN 0.100 nan 8.300 nan 0.000 0.528 154 V N -0.501 119.596 119.914 0.305 0.000 2.577 154 V HA 0.663 4.782 4.120 -0.001 0.000 0.303 154 V C 0.412 176.584 176.094 0.130 0.000 1.042 154 V CA -0.640 61.777 62.300 0.195 0.000 0.872 154 V CB 0.708 32.630 31.823 0.164 0.000 0.998 154 V HN 0.452 nan 8.190 nan 0.000 0.423 155 G N 4.921 113.785 108.800 0.108 0.000 2.564 155 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.273 155 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.273 155 G C 0.185 175.076 174.900 -0.014 0.000 1.242 155 G CA 0.476 45.602 45.100 0.043 0.000 0.951 155 G HN 0.742 nan 8.290 nan 0.000 0.564 156 N N 1.814 120.432 118.700 -0.137 0.000 2.291 156 N HA 0.210 4.950 4.740 -0.001 0.000 0.244 156 N C -0.157 174.909 175.510 -0.740 0.000 1.216 156 N CA 0.099 52.990 53.050 -0.266 0.000 0.879 156 N CB 0.468 38.896 38.487 -0.099 0.000 1.167 156 N HN 0.510 nan 8.380 nan 0.000 0.515 157 N N -0.151 118.061 118.700 -0.813 0.000 2.416 157 N HA 0.293 5.033 4.740 -0.001 0.000 0.276 157 N C -1.214 173.995 175.510 -0.503 0.000 1.261 157 N CA -0.714 51.873 53.050 -0.771 0.000 0.790 157 N CB 1.833 40.168 38.487 -0.252 0.000 1.554 157 N HN -0.124 nan 8.380 nan 0.000 0.481 158 L N 1.857 123.016 121.223 -0.105 0.000 2.499 158 L HA 0.331 4.671 4.340 -0.001 0.000 0.273 158 L C -0.166 176.718 176.870 0.022 0.000 1.195 158 L CA 0.872 55.798 54.840 0.143 0.000 0.882 158 L CB -0.669 41.405 42.059 0.025 0.000 1.133 158 L HN 0.895 nan 8.230 nan 0.000 0.483 159 T N 1.559 116.135 114.554 0.036 0.000 2.907 159 T HA 0.344 4.693 4.350 -0.001 0.000 0.290 159 T C 0.909 175.565 174.700 -0.074 0.000 1.066 159 T CA -0.193 61.893 62.100 -0.022 0.000 1.012 159 T CB 0.917 69.731 68.868 -0.091 0.000 1.184 159 T HN 0.518 nan 8.240 nan 0.000 0.522 160 Y N 0.169 120.410 120.300 -0.098 0.000 2.483 160 Y HA 0.223 4.773 4.550 -0.001 0.000 0.291 160 Y C 2.364 178.170 175.900 -0.157 0.000 1.143 160 Y CA 0.594 58.591 58.100 -0.172 0.000 1.289 160 Y CB -1.177 37.130 38.460 -0.254 0.000 0.983 160 Y HN 0.703 nan 8.280 nan 0.000 0.556 161 A N 1.062 123.517 122.820 -0.607 0.000 1.933 161 A HA -0.180 4.140 4.320 -0.001 0.000 0.218 161 A C 1.933 179.429 177.584 -0.148 0.000 1.175 161 A CA 1.780 53.575 52.037 -0.402 0.000 0.628 161 A CB -0.722 18.041 19.000 -0.395 0.000 0.814 161 A HN 0.550 nan 8.150 nan 0.000 0.444 162 D N -0.350 120.078 120.400 0.046 0.000 2.144 162 D HA -0.097 4.543 4.640 -0.001 0.000 0.200 162 D C 1.693 178.134 176.300 0.235 0.000 0.978 162 D CA 0.887 55.083 54.000 0.327 0.000 0.833 162 D CB -0.109 40.940 40.800 0.415 0.000 0.961 162 D HN 0.256 nan 8.370 nan 0.000 0.470 163 L N 1.060 122.329 121.223 0.077 0.000 2.109 163 L HA -0.027 4.313 4.340 -0.001 0.000 0.207 163 L C 2.451 179.416 176.870 0.159 0.000 1.086 163 L CA 0.938 55.835 54.840 0.095 0.000 0.760 163 L CB -1.162 40.889 42.059 -0.012 0.000 0.910 163 L HN -0.092 nan 8.230 nan 0.000 0.437 164 A N -1.178 121.689 122.820 0.079 0.000 1.898 164 A HA -0.122 4.198 4.320 -0.001 0.000 0.216 164 A C 2.377 179.978 177.584 0.028 0.000 1.181 164 A CA 1.725 53.831 52.037 0.115 0.000 0.620 164 A CB -0.774 18.362 19.000 0.227 0.000 0.819 164 A HN 0.198 nan 8.150 nan 0.000 0.442 165 V N -1.060 118.811 119.914 -0.071 0.000 2.427 165 V HA -0.198 3.922 4.120 -0.001 0.000 0.248 165 V C 2.257 178.394 176.094 0.073 0.000 1.051 165 V CA 1.927 64.114 62.300 -0.187 0.000 1.048 165 V CB -0.918 30.620 31.823 -0.475 0.000 0.666 165 V HN 0.662 nan 8.190 nan 0.000 0.456 166 F N 2.227 122.243 119.950 0.110 0.000 2.102 166 F HA -0.201 4.326 4.527 -0.001 0.000 0.298 166 F C 2.241 178.080 175.800 0.064 0.000 1.105 166 F CA 2.237 60.316 58.000 0.131 0.000 1.239 166 F CB -0.541 38.514 39.000 0.092 0.000 0.991 166 F HN 0.249 nan 8.300 nan 0.000 0.474 167 N N 0.625 119.264 118.700 -0.102 0.000 2.120 167 N HA -0.216 4.524 4.740 -0.001 0.000 0.188 167 N C 1.838 177.171 175.510 -0.295 0.000 1.024 167 N CA 1.635 54.572 53.050 -0.188 0.000 0.852 167 N CB -0.503 38.028 38.487 0.073 0.000 1.003 167 N HN 0.432 nan 8.380 nan 0.000 0.424 168 L N -0.383 120.650 121.223 -0.316 0.000 1.989 168 L HA -0.125 4.214 4.340 -0.001 0.000 0.211 168 L C 1.552 178.005 176.870 -0.694 0.000 1.071 168 L CA 1.786 56.248 54.840 -0.630 0.000 0.749 168 L CB -1.086 40.607 42.059 -0.610 0.000 0.890 168 L HN 0.256 nan 8.230 nan 0.000 0.431 169 Y N -0.581 119.474 120.300 -0.408 0.000 2.457 169 Y HA -0.120 4.430 4.550 -0.000 0.000 0.292 169 Y C 2.323 178.003 175.900 -0.367 0.000 1.125 169 Y CA 1.261 59.155 58.100 -0.343 0.000 1.254 169 Y CB -0.356 37.967 38.460 -0.228 0.000 1.012 169 Y HN 0.407 nan 8.280 nan 0.000 0.555 170 D N -0.025 120.130 120.400 -0.408 0.000 2.144 170 D HA -0.190 4.450 4.640 -0.001 0.000 0.200 170 D C 1.782 177.927 176.300 -0.259 0.000 0.978 170 D CA 1.470 55.219 54.000 -0.417 0.000 0.833 170 D CB -0.048 40.321 40.800 -0.719 0.000 0.961 170 D HN 0.208 nan 8.370 nan 0.000 0.470 171 D N -0.560 119.665 120.400 -0.292 0.000 2.103 171 D HA -0.046 4.594 4.640 -0.001 0.000 0.199 171 D C 2.093 178.177 176.300 -0.360 0.000 0.978 171 D CA 0.712 54.590 54.000 -0.203 0.000 0.829 171 D CB -0.167 40.569 40.800 -0.105 0.000 0.981 171 D HN 0.293 nan 8.370 nan 0.000 0.464 172 I N 0.536 120.695 120.570 -0.684 0.000 2.454 172 I HA -0.190 3.980 4.170 -0.001 0.000 0.254 172 I C 1.871 177.868 176.117 -0.201 0.000 1.156 172 I CA 1.063 61.867 61.300 -0.827 0.000 1.433 172 I CB -0.183 37.397 38.000 -0.699 0.000 1.082 172 I HN 0.093 nan 8.210 nan 0.000 0.432 173 E N -0.066 120.062 120.200 -0.121 0.000 2.358 173 E HA -0.131 4.219 4.350 -0.001 0.000 0.195 173 E C 1.946 178.529 176.600 -0.029 0.000 1.010 173 E CA 1.326 57.720 56.400 -0.009 0.000 0.856 173 E CB -0.004 29.699 29.700 0.005 0.000 0.795 173 E HN 0.550 nan 8.360 nan 0.000 0.504 174 T N -1.118 113.406 114.554 -0.051 0.000 3.113 174 T HA -0.020 4.330 4.350 -0.001 0.000 0.263 174 T C 1.659 176.318 174.700 -0.069 0.000 1.143 174 T CA 0.830 62.910 62.100 -0.034 0.000 1.090 174 T CB 0.167 69.032 68.868 -0.005 0.000 0.922 174 T HN -0.095 nan 8.240 nan 0.000 0.521 175 K N -0.046 120.270 120.400 -0.139 0.000 2.443 175 K HA 0.291 4.610 4.320 -0.001 0.000 0.200 175 K C -0.656 175.566 176.600 -0.630 0.000 1.278 175 K CA 0.010 56.044 56.287 -0.421 0.000 0.925 175 K CB 0.781 32.962 32.500 -0.532 0.000 1.225 175 K HN 0.493 nan 8.250 nan 0.000 0.514 176 Y N 1.223 121.586 120.300 0.104 0.000 2.535 176 Y HA 0.309 4.858 4.550 -0.001 0.000 0.351 176 Y C -2.031 173.909 175.900 0.066 0.000 1.050 176 Y CA -2.063 56.095 58.100 0.097 0.000 1.168 176 Y CB 1.347 39.891 38.460 0.139 0.000 1.116 176 Y HN 0.019 nan 8.280 nan 0.000 0.654 177 P HA -0.252 nan 4.420 nan 0.000 0.219 177 P C 1.371 178.733 177.300 0.103 0.000 1.144 177 P CA 1.586 64.740 63.100 0.090 0.000 0.806 177 P CB 0.519 32.252 31.700 0.056 0.000 0.771 178 S N -0.728 115.049 115.700 0.129 0.000 2.556 178 S HA 0.053 4.522 4.470 -0.001 0.000 0.216 178 S C 1.859 176.536 174.600 0.128 0.000 0.970 178 S CA 0.508 58.773 58.200 0.108 0.000 0.912 178 S CB -0.816 62.439 63.200 0.092 0.000 0.790 178 S HN 0.257 nan 8.310 nan 0.000 0.504 179 S N 1.782 117.581 115.700 0.164 0.000 2.392 179 S HA -0.098 4.372 4.470 -0.001 0.000 0.232 179 S C 1.281 176.013 174.600 0.221 0.000 1.041 179 S CA 1.167 59.478 58.200 0.184 0.000 1.026 179 S CB -0.739 62.589 63.200 0.214 0.000 0.845 179 S HN 0.611 nan 8.310 nan 0.000 0.465 180 L N 0.570 121.896 121.223 0.173 0.000 2.728 180 L HA 0.349 4.689 4.340 -0.001 0.000 0.235 180 L C 2.013 178.978 176.870 0.158 0.000 1.197 180 L CA -0.173 54.782 54.840 0.191 0.000 0.992 180 L CB -0.080 41.995 42.059 0.027 0.000 1.263 180 L HN 0.175 nan 8.230 nan 0.000 0.484 181 K N 1.448 121.915 120.400 0.112 0.000 2.097 181 K HA -0.134 4.186 4.320 -0.001 0.000 0.206 181 K C 1.144 177.704 176.600 -0.067 0.000 1.049 181 K CA 1.653 57.953 56.287 0.022 0.000 0.933 181 K CB -0.009 32.499 32.500 0.013 0.000 0.717 181 K HN 0.398 nan 8.250 nan 0.000 0.442 182 N N -0.936 117.654 118.700 -0.183 0.000 2.276 182 N HA 0.120 4.860 4.740 -0.001 0.000 0.212 182 N C -0.979 174.017 175.510 -0.857 0.000 1.127 182 N CA -0.200 52.541 53.050 -0.516 0.000 0.834 182 N CB 0.371 38.455 38.487 -0.670 0.000 1.014 182 N HN -0.000 nan 8.380 nan 0.000 0.491 183 F N -0.434 119.480 119.950 -0.061 0.000 2.660 183 F HA 0.367 4.894 4.527 -0.001 0.000 0.352 183 F C -1.981 173.759 175.800 -0.099 0.000 1.257 183 F CA -2.097 55.857 58.000 -0.078 0.000 1.200 183 F CB 1.656 40.598 39.000 -0.097 0.000 1.473 183 F HN -0.154 nan 8.300 nan 0.000 0.561 184 P HA -0.221 nan 4.420 nan 0.000 0.214 184 P C 1.912 179.158 177.300 -0.091 0.000 1.169 184 P CA 1.697 64.772 63.100 -0.041 0.000 0.908 184 P CB 0.360 32.038 31.700 -0.037 0.000 0.791 185 L N -1.945 119.233 121.223 -0.076 0.000 2.017 185 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 185 L C 2.430 179.154 176.870 -0.245 0.000 1.073 185 L CA 1.059 55.790 54.840 -0.182 0.000 0.745 185 L CB -1.072 40.934 42.059 -0.088 0.000 0.894 185 L HN 0.006 nan 8.230 nan 0.000 0.432 186 L N 0.273 121.425 121.223 -0.118 0.000 2.046 186 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 186 L C 2.547 179.339 176.870 -0.129 0.000 1.077 186 L CA 1.781 56.537 54.840 -0.139 0.000 0.747 186 L CB -0.702 41.252 42.059 -0.175 0.000 0.896 186 L HN 0.157 nan 8.230 nan 0.000 0.432 187 K N -1.070 119.262 120.400 -0.112 0.000 2.057 187 K HA -0.123 4.196 4.320 -0.001 0.000 0.206 187 K C 1.947 178.469 176.600 -0.130 0.000 1.050 187 K CA 1.208 57.443 56.287 -0.087 0.000 0.935 187 K CB -0.096 32.374 32.500 -0.050 0.000 0.715 187 K HN 0.388 nan 8.250 nan 0.000 0.439 188 A N 0.974 123.625 122.820 -0.281 0.000 1.930 188 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 188 A C 2.098 179.373 177.584 -0.516 0.000 1.175 188 A CA 1.424 53.182 52.037 -0.466 0.000 0.627 188 A CB -0.842 17.663 19.000 -0.826 0.000 0.815 188 A HN 0.518 nan 8.150 nan 0.000 0.443 189 H N 0.638 119.354 119.070 -0.590 0.000 2.321 189 H HA -0.104 4.452 4.556 -0.001 0.000 0.300 189 H C 1.523 176.876 175.328 0.040 0.000 1.087 189 H CA 1.882 57.777 56.048 -0.255 0.000 1.319 189 H CB -0.144 29.503 29.762 -0.192 0.000 1.379 189 H HN 0.389 nan 8.280 nan 0.000 0.501 190 N N 0.910 119.715 118.700 0.174 0.000 2.244 190 N HA -0.112 4.627 4.740 -0.001 0.000 0.183 190 N C 1.935 177.539 175.510 0.157 0.000 1.016 190 N CA 0.528 53.746 53.050 0.281 0.000 0.866 190 N CB -0.225 38.435 38.487 0.289 0.000 0.980 190 N HN 0.451 nan 8.380 nan 0.000 0.430 191 E N 0.415 120.654 120.200 0.064 0.000 2.072 191 E HA -0.116 4.233 4.350 -0.001 0.000 0.191 191 E C 1.687 178.305 176.600 0.029 0.000 0.985 191 E CA 0.406 56.835 56.400 0.048 0.000 0.801 191 E CB -0.268 29.447 29.700 0.024 0.000 0.750 191 E HN 0.292 nan 8.360 nan 0.000 0.452 192 F N 1.598 121.460 119.950 -0.147 0.000 2.102 192 F HA -0.211 4.316 4.527 -0.001 0.000 0.298 192 F C 2.060 177.732 175.800 -0.213 0.000 1.105 192 F CA 1.097 59.006 58.000 -0.152 0.000 1.239 192 F CB -0.327 38.585 39.000 -0.147 0.000 0.991 192 F HN -0.063 nan 8.300 nan 0.000 0.474 193 I N 0.827 121.072 120.570 -0.541 0.000 2.226 193 I HA -0.249 3.920 4.170 -0.001 0.000 0.245 193 I C 2.737 178.453 176.117 -0.668 0.000 1.100 193 I CA 1.735 62.600 61.300 -0.725 0.000 1.374 193 I CB -1.952 35.669 38.000 -0.633 0.000 1.057 193 I HN 0.359 nan 8.210 nan 0.000 0.413 194 S N 1.008 116.395 115.700 -0.522 0.000 2.419 194 S HA -0.121 4.348 4.470 -0.001 0.000 0.233 194 S C 1.472 175.945 174.600 -0.210 0.000 1.016 194 S CA 1.042 59.023 58.200 -0.364 0.000 0.974 194 S CB -0.488 62.693 63.200 -0.030 0.000 0.786 194 S HN 0.451 nan 8.310 nan 0.000 0.492 195 N N 1.081 119.664 118.700 -0.196 0.000 2.336 195 N HA 0.280 5.020 4.740 -0.001 0.000 0.189 195 N C -0.238 175.188 175.510 -0.140 0.000 1.113 195 N CA 0.035 53.014 53.050 -0.118 0.000 0.858 195 N CB -0.086 38.374 38.487 -0.045 0.000 0.970 195 N HN 0.467 nan 8.380 nan 0.000 0.471 196 L N 2.025 123.110 121.223 -0.231 0.000 2.462 196 L HA 0.070 4.410 4.340 -0.001 0.000 0.272 196 L C -0.999 175.823 176.870 -0.079 0.000 1.166 196 L CA -1.212 53.530 54.840 -0.163 0.000 0.880 196 L CB 0.352 42.311 42.059 -0.167 0.000 1.142 196 L HN -0.153 nan 8.230 nan 0.000 0.473 197 P HA -0.261 nan 4.420 nan 0.000 0.216 197 P C 0.872 178.156 177.300 -0.026 0.000 1.167 197 P CA 1.830 64.910 63.100 -0.033 0.000 0.933 197 P CB 0.061 31.741 31.700 -0.033 0.000 0.793 198 N N -1.298 117.377 118.700 -0.041 0.000 2.149 198 N HA -0.148 4.592 4.740 -0.001 0.000 0.188 198 N C 1.573 177.104 175.510 0.036 0.000 1.019 198 N CA 0.743 53.776 53.050 -0.028 0.000 0.857 198 N CB -0.338 38.079 38.487 -0.116 0.000 0.997 198 N HN 0.056 nan 8.380 nan 0.000 0.426 199 I N 1.517 122.104 120.570 0.027 0.000 2.286 199 I HA -0.190 3.980 4.170 -0.001 0.000 0.245 199 I C 2.368 178.510 176.117 0.042 0.000 1.104 199 I CA 1.152 62.469 61.300 0.028 0.000 1.397 199 I CB -0.941 36.985 38.000 -0.125 0.000 1.072 199 I HN 0.155 nan 8.210 nan 0.000 0.417 200 K N 1.308 121.700 120.400 -0.013 0.000 2.063 200 K HA -0.244 4.076 4.320 -0.001 0.000 0.208 200 K C 1.959 178.574 176.600 0.024 0.000 1.048 200 K CA 1.730 58.014 56.287 -0.005 0.000 0.928 200 K CB -0.234 32.253 32.500 -0.023 0.000 0.713 200 K HN 0.292 nan 8.250 nan 0.000 0.442 201 N N -0.164 118.559 118.700 0.038 0.000 2.289 201 N HA -0.217 4.523 4.740 -0.001 0.000 0.184 201 N C 1.730 177.288 175.510 0.080 0.000 1.016 201 N CA 1.103 54.179 53.050 0.044 0.000 0.872 201 N CB -0.058 38.451 38.487 0.037 0.000 0.973 201 N HN 0.348 nan 8.380 nan 0.000 0.433 202 Y N 0.953 121.257 120.300 0.007 0.000 2.301 202 Y HA 0.096 4.645 4.550 -0.001 0.000 0.295 202 Y C 2.275 178.198 175.900 0.037 0.000 1.119 202 Y CA 0.629 58.746 58.100 0.028 0.000 1.162 202 Y CB -0.232 38.258 38.460 0.049 0.000 1.046 202 Y HN -0.090 nan 8.280 nan 0.000 0.538 203 I N 0.685 121.214 120.570 -0.069 0.000 2.142 203 I HA -0.273 3.897 4.170 -0.001 0.000 0.240 203 I C 2.553 178.594 176.117 -0.126 0.000 1.078 203 I CA 2.229 63.464 61.300 -0.108 0.000 1.343 203 I CB -1.912 36.131 38.000 0.071 0.000 1.046 203 I HN 0.426 nan 8.210 nan 0.000 0.405 204 T N -1.404 113.110 114.554 -0.067 0.000 2.881 204 T HA -0.137 4.213 4.350 -0.001 0.000 0.270 204 T C 1.286 175.938 174.700 -0.080 0.000 1.068 204 T CA 1.459 63.526 62.100 -0.054 0.000 1.131 204 T CB -0.673 68.180 68.868 -0.025 0.000 0.871 204 T HN 0.321 nan 8.240 nan 0.000 0.479 205 N N 0.304 118.933 118.700 -0.119 0.000 2.214 205 N HA 0.237 4.977 4.740 -0.001 0.000 0.214 205 N C 0.166 175.567 175.510 -0.181 0.000 1.132 205 N CA -0.369 52.612 53.050 -0.114 0.000 0.856 205 N CB 0.451 38.895 38.487 -0.072 0.000 1.020 205 N HN 0.353 nan 8.380 nan 0.000 0.509 206 R N 1.641 121.977 120.500 -0.273 0.000 2.357 206 R HA 0.197 4.537 4.340 -0.001 0.000 0.296 206 R C -0.144 176.060 176.300 -0.160 0.000 1.052 206 R CA -0.515 55.390 56.100 -0.326 0.000 0.988 206 R CB 0.717 30.708 30.300 -0.515 0.000 1.025 206 R HN -0.036 nan 8.270 nan 0.000 0.469 207 K N 2.805 123.139 120.400 -0.110 0.000 2.326 207 K HA 0.020 4.340 4.320 -0.001 0.000 0.275 207 K C -0.465 176.103 176.600 -0.053 0.000 1.018 207 K CA -0.399 55.850 56.287 -0.063 0.000 0.962 207 K CB 0.749 33.225 32.500 -0.040 0.000 0.953 207 K HN 0.513 nan 8.250 nan 0.000 0.475 208 E N 1.207 121.384 120.200 -0.038 0.000 2.398 208 E HA 0.015 4.365 4.350 -0.001 0.000 0.263 208 E C -0.464 176.121 176.600 -0.024 0.000 1.046 208 E CA 0.126 56.509 56.400 -0.028 0.000 0.908 208 E CB 1.541 31.229 29.700 -0.021 0.000 0.963 208 E HN 0.511 nan 8.360 nan 0.000 0.431 209 S N 0.131 115.817 115.700 -0.022 0.000 2.634 209 S HA 0.356 4.825 4.470 -0.001 0.000 0.296 209 S C 0.903 175.497 174.600 -0.011 0.000 1.104 209 S CA -0.355 57.825 58.200 -0.032 0.000 0.920 209 S CB 1.207 64.370 63.200 -0.062 0.000 1.111 209 S HN 0.277 nan 8.310 nan 0.000 0.493 210 V N 0.818 120.729 119.914 -0.004 0.000 2.788 210 V HA 0.339 4.459 4.120 -0.001 0.000 0.251 210 V C 0.191 176.372 176.094 0.145 0.000 1.068 210 V CA 1.291 63.627 62.300 0.060 0.000 1.090 210 V CB -1.529 30.353 31.823 0.098 0.000 0.710 210 V HN 0.898 nan 8.190 nan 0.000 0.467 211 Y N 0.000 120.303 120.300 0.004 0.000 2.660 211 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 211 Y CA 0.000 58.107 58.100 0.012 0.000 1.940 211 Y CB 0.000 38.428 38.460 -0.053 0.000 1.050 211 Y HN 0.000 nan 8.280 nan 0.000 0.758