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 1okt_1_A 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 0.000 176.330 176.300 0.051 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.618 32.600 0.031 0.000 1.302 2 G N 2.073 110.899 108.800 0.043 0.000 4.420 2 G HA2 0.425 4.385 3.960 0.000 0.000 0.299 2 G HA3 0.425 4.385 3.960 0.000 0.000 0.299 2 G C -1.121 173.804 174.900 0.041 0.000 1.343 2 G CA -0.276 44.850 45.100 0.044 0.000 1.272 2 G HN 0.481 nan 8.290 nan 0.000 0.610 3 D N 0.325 120.757 120.400 0.053 0.000 2.370 3 D HA -0.050 4.590 4.640 0.000 0.000 0.235 3 D C 0.666 176.991 176.300 0.042 0.000 1.228 3 D CA 0.416 54.447 54.000 0.051 0.000 0.884 3 D CB 0.824 41.665 40.800 0.067 0.000 1.201 3 D HN 0.193 nan 8.370 nan 0.000 0.456 4 N N 1.113 119.836 118.700 0.039 0.000 2.444 4 N HA 0.164 4.904 4.740 0.000 0.000 0.271 4 N C -1.144 174.388 175.510 0.037 0.000 1.069 4 N CA -0.305 52.761 53.050 0.026 0.000 0.965 4 N CB 0.455 38.958 38.487 0.026 0.000 1.092 4 N HN 0.295 nan 8.380 nan 0.000 0.476 5 I N 3.002 123.579 120.570 0.013 0.000 2.336 5 I HA 0.286 4.457 4.170 0.000 0.000 0.292 5 I C -0.354 175.774 176.117 0.018 0.000 0.991 5 I CA -0.823 60.487 61.300 0.017 0.000 1.227 5 I CB 1.709 39.668 38.000 -0.069 0.000 1.366 5 I HN 0.096 nan 8.210 nan 0.000 0.466 6 V N 6.884 126.820 119.914 0.037 0.000 2.577 6 V HA 0.381 4.501 4.120 0.000 0.000 0.303 6 V C -0.676 175.373 176.094 -0.075 0.000 1.042 6 V CA -0.660 61.593 62.300 -0.078 0.000 0.872 6 V CB 2.241 33.938 31.823 -0.210 0.000 0.998 6 V HN 0.430 nan 8.190 nan 0.000 0.423 7 L N 5.704 126.889 121.223 -0.063 0.000 2.296 7 L HA 0.671 5.011 4.340 0.000 0.000 0.286 7 L C -1.335 175.404 176.870 -0.218 0.000 1.023 7 L CA -0.021 54.832 54.840 0.022 0.000 0.812 7 L CB 1.076 43.258 42.059 0.204 0.000 1.223 7 L HN 0.557 nan 8.230 nan 0.000 0.421 8 Y N 5.638 125.916 120.300 -0.036 0.000 2.352 8 Y HA 0.649 5.200 4.550 0.000 0.000 0.339 8 Y C -0.582 175.083 175.900 -0.392 0.000 0.992 8 Y CA -0.212 57.690 58.100 -0.330 0.000 1.100 8 Y CB 1.488 39.688 38.460 -0.433 0.000 1.192 8 Y HN 0.625 nan 8.280 nan 0.000 0.458 9 Y N 1.207 121.011 120.300 -0.828 0.000 2.852 9 Y HA 0.424 4.974 4.550 0.000 0.000 0.350 9 Y C -1.580 173.747 175.900 -0.956 0.000 1.272 9 Y CA -2.290 55.384 58.100 -0.711 0.000 1.086 9 Y CB 0.801 39.117 38.460 -0.241 0.000 1.408 9 Y HN 0.446 nan 8.280 nan 0.000 0.447 10 F N 1.490 120.798 119.950 -1.070 0.000 2.435 10 F HA 0.179 4.706 4.527 0.000 0.000 0.316 10 F C 0.892 176.505 175.800 -0.313 0.000 1.220 10 F CA 0.213 57.829 58.000 -0.639 0.000 1.241 10 F CB 0.303 38.905 39.000 -0.664 0.000 1.234 10 F HN 0.396 nan 8.300 nan 0.000 0.569 11 D N 1.253 121.675 120.400 0.038 0.000 2.608 11 D HA 0.447 5.087 4.640 0.000 0.000 0.224 11 D C -0.716 175.635 176.300 0.085 0.000 1.123 11 D CA 0.345 54.371 54.000 0.045 0.000 1.030 11 D CB -0.598 40.222 40.800 0.033 0.000 1.093 11 D HN 0.621 nan 8.370 nan 0.000 0.497 12 A N 2.168 125.079 122.820 0.152 0.000 2.586 12 A HA 0.466 4.786 4.320 0.000 0.000 0.290 12 A C 0.758 178.512 177.584 0.283 0.000 1.086 12 A CA -0.711 51.438 52.037 0.186 0.000 0.665 12 A CB 1.015 20.125 19.000 0.183 0.000 1.279 12 A HN 0.232 nan 8.150 nan 0.000 0.423 13 R N 0.204 120.844 120.500 0.234 0.000 2.051 13 R HA 0.243 4.583 4.340 0.000 0.000 0.225 13 R C 1.837 178.278 176.300 0.236 0.000 1.155 13 R CA 1.471 57.700 56.100 0.214 0.000 0.945 13 R CB -0.594 29.809 30.300 0.171 0.000 0.840 13 R HN 1.549 nan 8.270 nan 0.000 0.432 14 G N 1.797 110.744 108.800 0.245 0.000 2.684 14 G HA2 -0.380 3.580 3.960 0.000 0.000 0.342 14 G HA3 -0.380 3.580 3.960 0.000 0.000 0.342 14 G C 0.510 175.451 174.900 0.068 0.000 1.316 14 G CA 0.947 46.175 45.100 0.214 0.000 0.994 14 G HN 0.289 nan 8.290 nan 0.000 0.541 15 K N 1.153 121.559 120.400 0.009 0.000 2.444 15 K HA 0.358 4.678 4.320 0.000 0.000 0.193 15 K C 2.343 178.747 176.600 -0.326 0.000 1.024 15 K CA 1.029 57.241 56.287 -0.124 0.000 1.077 15 K CB 0.302 32.782 32.500 -0.032 0.000 0.833 15 K HN 0.565 nan 8.250 nan 0.000 0.517 16 A N 0.639 123.083 122.820 -0.626 0.000 2.169 16 A HA -0.012 4.308 4.320 0.000 0.000 0.210 16 A C 1.933 179.392 177.584 -0.208 0.000 1.168 16 A CA 0.403 52.111 52.037 -0.549 0.000 0.813 16 A CB 0.074 18.532 19.000 -0.905 0.000 0.861 16 A HN 0.102 nan 8.150 nan 0.000 0.481 17 E N 0.078 120.231 120.200 -0.077 0.000 2.118 17 E HA -0.194 4.156 4.350 0.000 0.000 0.195 17 E C 1.713 178.314 176.600 0.000 0.000 0.992 17 E CA 1.199 57.623 56.400 0.039 0.000 0.804 17 E CB -0.329 29.445 29.700 0.124 0.000 0.741 17 E HN 0.440 nan 8.360 nan 0.000 0.458 18 L N 0.228 121.440 121.223 -0.019 0.000 2.083 18 L HA -0.079 4.261 4.340 0.000 0.000 0.209 18 L C 2.024 178.785 176.870 -0.182 0.000 1.083 18 L CA 1.580 56.389 54.840 -0.050 0.000 0.752 18 L CB -0.420 41.629 42.059 -0.016 0.000 0.899 18 L HN 0.249 nan 8.230 nan 0.000 0.433 19 I N -0.886 119.536 120.570 -0.246 0.000 2.252 19 I HA -0.280 3.890 4.170 0.000 0.000 0.245 19 I C 2.577 178.356 176.117 -0.564 0.000 1.102 19 I CA 1.109 62.137 61.300 -0.453 0.000 1.385 19 I CB -0.344 37.416 38.000 -0.400 0.000 1.064 19 I HN 0.229 nan 8.210 nan 0.000 0.414 20 R N 0.610 120.933 120.500 -0.294 0.000 2.096 20 R HA -0.119 4.221 4.340 0.000 0.000 0.235 20 R C 2.314 178.394 176.300 -0.366 0.000 1.127 20 R CA 1.201 57.183 56.100 -0.197 0.000 0.968 20 R CB -0.396 29.921 30.300 0.029 0.000 0.861 20 R HN 0.359 nan 8.270 nan 0.000 0.440 21 L N 0.401 121.441 121.223 -0.305 0.000 2.093 21 L HA -0.160 4.180 4.340 0.000 0.000 0.208 21 L C 2.364 179.122 176.870 -0.188 0.000 1.085 21 L CA 1.131 55.816 54.840 -0.259 0.000 0.755 21 L CB -0.327 41.706 42.059 -0.043 0.000 0.904 21 L HN 0.181 nan 8.230 nan 0.000 0.435 22 I N -0.929 119.495 120.570 -0.244 0.000 2.226 22 I HA -0.315 3.855 4.170 0.000 0.000 0.245 22 I C 2.379 178.416 176.117 -0.133 0.000 1.100 22 I CA 1.617 62.793 61.300 -0.206 0.000 1.374 22 I CB -0.291 37.496 38.000 -0.355 0.000 1.057 22 I HN 0.123 nan 8.210 nan 0.000 0.413 23 F N 0.755 120.569 119.950 -0.226 0.000 2.102 23 F HA -0.257 4.270 4.527 0.000 0.000 0.298 23 F C 2.726 178.434 175.800 -0.154 0.000 1.105 23 F CA 0.792 58.642 58.000 -0.251 0.000 1.239 23 F CB -0.419 38.303 39.000 -0.463 0.000 0.991 23 F HN 0.043 nan 8.300 nan 0.000 0.474 24 A N -0.264 122.559 122.820 0.004 0.000 1.883 24 A HA -0.311 4.009 4.320 0.000 0.000 0.217 24 A C 1.939 179.518 177.584 -0.008 0.000 1.186 24 A CA 1.864 53.872 52.037 -0.048 0.000 0.624 24 A CB -1.546 17.280 19.000 -0.291 0.000 0.822 24 A HN 0.572 nan 8.150 nan 0.000 0.444 25 Y N 0.430 120.665 120.300 -0.107 0.000 2.145 25 Y HA -0.145 4.405 4.550 0.000 0.000 0.286 25 Y C 1.860 177.716 175.900 -0.074 0.000 1.145 25 Y CA 2.015 60.060 58.100 -0.092 0.000 1.148 25 Y CB -0.214 38.184 38.460 -0.104 0.000 0.981 25 Y HN 0.201 nan 8.280 nan 0.000 0.507 26 L N -0.102 121.051 121.223 -0.117 0.000 2.551 26 L HA 0.066 4.406 4.340 0.000 0.000 0.228 26 L C 1.772 178.516 176.870 -0.210 0.000 1.153 26 L CA 0.782 55.493 54.840 -0.215 0.000 0.851 26 L CB -0.879 41.077 42.059 -0.171 0.000 0.959 26 L HN 0.584 nan 8.230 nan 0.000 0.451 27 G N 0.993 109.708 108.800 -0.141 0.000 2.160 27 G HA2 -0.299 3.661 3.960 0.000 0.000 0.251 27 G HA3 -0.299 3.661 3.960 0.000 0.000 0.251 27 G C 0.229 175.077 174.900 -0.087 0.000 1.008 27 G CA -0.058 44.981 45.100 -0.102 0.000 0.724 27 G HN 0.325 nan 8.290 nan 0.000 0.514 28 I N 0.879 121.397 120.570 -0.088 0.000 2.474 28 I HA 0.222 4.392 4.170 0.000 0.000 0.287 28 I C 0.382 176.450 176.117 -0.082 0.000 1.048 28 I CA -0.606 60.616 61.300 -0.131 0.000 1.383 28 I CB 0.788 38.658 38.000 -0.215 0.000 1.412 28 I HN 0.007 nan 8.210 nan 0.000 0.531 29 E N 6.893 127.038 120.200 -0.091 0.000 2.289 29 E HA 0.303 4.653 4.350 0.000 0.000 0.278 29 E C -1.090 175.463 176.600 -0.078 0.000 1.032 29 E CA -0.036 56.321 56.400 -0.073 0.000 0.854 29 E CB 1.302 30.956 29.700 -0.076 0.000 1.046 29 E HN 0.510 nan 8.360 nan 0.000 0.409 30 Y N -2.051 118.069 120.300 -0.301 0.000 2.677 30 Y HA 0.422 4.972 4.550 0.000 0.000 0.334 30 Y C -0.921 174.851 175.900 -0.213 0.000 1.196 30 Y CA -1.143 56.757 58.100 -0.332 0.000 1.059 30 Y CB 0.927 39.004 38.460 -0.638 0.000 1.315 30 Y HN 0.087 nan 8.280 nan 0.000 0.455 31 T N 2.287 116.694 114.554 -0.246 0.000 2.733 31 T HA 0.172 4.522 4.350 0.000 0.000 0.294 31 T C -1.040 173.503 174.700 -0.262 0.000 0.956 31 T CA -0.199 61.719 62.100 -0.302 0.000 0.987 31 T CB 0.434 69.192 68.868 -0.183 0.000 0.920 31 T HN 0.604 nan 8.240 nan 0.000 0.470 32 D N 3.100 123.278 120.400 -0.370 0.000 2.522 32 D HA 0.176 4.816 4.640 0.000 0.000 0.218 32 D C 0.056 176.275 176.300 -0.135 0.000 1.149 32 D CA -0.603 53.319 54.000 -0.130 0.000 0.981 32 D CB 0.240 40.963 40.800 -0.128 0.000 1.041 32 D HN 0.128 nan 8.370 nan 0.000 0.518 33 K N 2.483 122.757 120.400 -0.210 0.000 2.349 33 K HA 0.285 4.605 4.320 0.000 0.000 0.288 33 K C -0.620 175.817 176.600 -0.272 0.000 1.058 33 K CA -0.195 55.951 56.287 -0.236 0.000 0.953 33 K CB 0.328 32.606 32.500 -0.370 0.000 0.997 33 K HN 0.235 nan 8.250 nan 0.000 0.477 34 R N 4.328 124.709 120.500 -0.199 0.000 2.494 34 R HA 0.376 4.716 4.340 0.000 0.000 0.305 34 R C -0.505 175.699 176.300 -0.160 0.000 0.959 34 R CA -0.689 55.255 56.100 -0.260 0.000 0.864 34 R CB 1.186 31.425 30.300 -0.101 0.000 1.159 34 R HN 0.489 nan 8.270 nan 0.000 0.446 35 F N 0.669 120.499 119.950 -0.199 0.000 2.418 35 F HA 0.227 4.754 4.527 0.000 0.000 0.341 35 F C 1.691 177.425 175.800 -0.109 0.000 1.120 35 F CA 0.146 58.016 58.000 -0.218 0.000 1.232 35 F CB 1.063 39.754 39.000 -0.516 0.000 1.175 35 F HN 0.858 nan 8.300 nan 0.000 0.569 36 G N 1.473 110.361 108.800 0.146 0.000 2.198 36 G HA2 -0.274 3.687 3.960 0.000 0.000 0.260 36 G HA3 -0.274 3.687 3.960 0.000 0.000 0.260 36 G C 0.618 175.555 174.900 0.062 0.000 1.025 36 G CA 0.316 45.468 45.100 0.087 0.000 0.769 36 G HN 0.547 nan 8.290 nan 0.000 0.507 37 V N -0.310 119.637 119.914 0.054 0.000 2.343 37 V HA -0.172 3.948 4.120 0.000 0.000 0.247 37 V C 2.281 178.392 176.094 0.029 0.000 1.051 37 V CA 2.452 64.771 62.300 0.032 0.000 1.036 37 V CB -0.232 31.605 31.823 0.023 0.000 0.654 37 V HN 0.622 nan 8.190 nan 0.000 0.451 38 N N -0.997 117.725 118.700 0.036 0.000 2.557 38 N HA 0.142 4.882 4.740 0.000 0.000 0.217 38 N C 0.975 176.508 175.510 0.037 0.000 1.062 38 N CA 0.947 54.016 53.050 0.031 0.000 0.863 38 N CB 0.636 39.140 38.487 0.028 0.000 1.390 38 N HN 0.462 nan 8.380 nan 0.000 0.445 39 G N 0.170 108.997 108.800 0.046 0.000 2.736 39 G HA2 0.093 4.053 3.960 0.000 0.000 0.229 39 G HA3 0.093 4.053 3.960 0.000 0.000 0.229 39 G C -0.746 174.191 174.900 0.062 0.000 1.380 39 G CA -0.218 44.912 45.100 0.050 0.000 1.040 39 G HN -0.027 nan 8.290 nan 0.000 0.568 40 D N 0.521 120.963 120.400 0.072 0.000 2.339 40 D HA 0.312 4.952 4.640 0.000 0.000 0.256 40 D C 1.432 177.783 176.300 0.086 0.000 1.214 40 D CA 0.138 54.198 54.000 0.101 0.000 0.877 40 D CB 1.556 42.429 40.800 0.122 0.000 1.111 40 D HN 0.252 nan 8.370 nan 0.000 0.478 41 A N 4.141 126.995 122.820 0.056 0.000 1.972 41 A HA -0.178 4.143 4.320 0.000 0.000 0.219 41 A C 1.712 179.249 177.584 -0.079 0.000 1.169 41 A CA 1.031 53.059 52.037 -0.015 0.000 0.635 41 A CB -0.491 18.490 19.000 -0.032 0.000 0.810 41 A HN 0.681 nan 8.150 nan 0.000 0.446 42 F N -0.977 119.119 119.950 0.244 0.000 2.293 42 F HA -0.042 4.485 4.527 0.000 0.000 0.297 42 F C 2.290 178.167 175.800 0.129 0.000 1.089 42 F CA 0.884 59.039 58.000 0.258 0.000 1.377 42 F CB -0.162 38.963 39.000 0.209 0.000 1.051 42 F HN 0.020 nan 8.300 nan 0.000 0.511 43 V N 0.078 120.116 119.914 0.208 0.000 2.358 43 V HA -0.272 3.849 4.120 0.000 0.000 0.246 43 V C 2.325 178.427 176.094 0.013 0.000 1.047 43 V CA 2.133 64.492 62.300 0.099 0.000 1.035 43 V CB -0.434 31.435 31.823 0.077 0.000 0.658 43 V HN 0.339 nan 8.190 nan 0.000 0.452 44 E N -0.437 119.745 120.200 -0.031 0.000 2.106 44 E HA -0.249 4.101 4.350 0.000 0.000 0.192 44 E C 2.070 178.442 176.600 -0.381 0.000 0.984 44 E CA 1.337 57.649 56.400 -0.146 0.000 0.806 44 E CB -0.177 29.459 29.700 -0.108 0.000 0.750 44 E HN 0.523 nan 8.360 nan 0.000 0.458 45 F N 1.880 121.435 119.950 -0.658 0.000 2.186 45 F HA -0.036 4.492 4.527 0.000 0.000 0.299 45 F C 2.065 177.725 175.800 -0.234 0.000 1.090 45 F CA 1.522 59.048 58.000 -0.790 0.000 1.307 45 F CB -0.293 38.405 39.000 -0.503 0.000 1.019 45 F HN -0.120 nan 8.300 nan 0.000 0.489 46 K N 0.173 120.468 120.400 -0.175 0.000 2.026 46 K HA -0.205 4.115 4.320 0.000 0.000 0.208 46 K C 1.866 178.353 176.600 -0.189 0.000 1.048 46 K CA 1.736 57.898 56.287 -0.209 0.000 0.929 46 K CB -0.236 32.227 32.500 -0.062 0.000 0.713 46 K HN 0.209 nan 8.250 nan 0.000 0.439 47 N N 0.355 118.979 118.700 -0.126 0.000 2.188 47 N HA -0.158 4.582 4.740 0.000 0.000 0.184 47 N C 1.574 177.020 175.510 -0.108 0.000 1.018 47 N CA 0.950 53.942 53.050 -0.097 0.000 0.858 47 N CB -0.386 38.070 38.487 -0.050 0.000 0.989 47 N HN 0.205 nan 8.380 nan 0.000 0.426 48 F N 2.284 122.072 119.950 -0.270 0.000 2.095 48 F HA -0.119 4.408 4.527 0.000 0.000 0.298 48 F C 1.972 177.644 175.800 -0.214 0.000 1.104 48 F CA 1.484 59.347 58.000 -0.228 0.000 1.232 48 F CB -0.059 38.775 39.000 -0.277 0.000 0.987 48 F HN -0.109 nan 8.300 nan 0.000 0.475 49 K N 0.141 120.342 120.400 -0.332 0.000 2.211 49 K HA -0.195 4.125 4.320 0.000 0.000 0.203 49 K C 2.139 178.542 176.600 -0.328 0.000 1.050 49 K CA 1.387 57.443 56.287 -0.387 0.000 0.945 49 K CB -0.206 32.078 32.500 -0.360 0.000 0.732 49 K HN 0.293 nan 8.250 nan 0.000 0.451 50 K N 1.460 121.702 120.400 -0.263 0.000 2.167 50 K HA -0.114 4.206 4.320 0.000 0.000 0.203 50 K C 1.333 177.810 176.600 -0.205 0.000 1.052 50 K CA 1.195 57.366 56.287 -0.195 0.000 0.956 50 K CB 0.277 32.692 32.500 -0.141 0.000 0.735 50 K HN 0.126 nan 8.250 nan 0.000 0.451 51 E N 0.025 120.071 120.200 -0.256 0.000 2.250 51 E HA -0.009 4.341 4.350 0.000 0.000 0.192 51 E C 0.058 176.470 176.600 -0.312 0.000 0.986 51 E CA 0.358 56.618 56.400 -0.234 0.000 0.849 51 E CB 0.495 30.087 29.700 -0.179 0.000 0.797 51 E HN 0.023 nan 8.360 nan 0.000 0.482 52 K N 1.364 121.455 120.400 -0.516 0.000 2.270 52 K HA 0.104 4.424 4.320 0.000 0.000 0.255 52 K C -1.415 174.938 176.600 -0.411 0.000 0.936 52 K CA -0.610 55.357 56.287 -0.534 0.000 0.809 52 K CB 1.569 33.508 32.500 -0.934 0.000 1.131 52 K HN -0.242 nan 8.250 nan 0.000 0.427 53 D N 2.804 123.047 120.400 -0.261 0.000 2.435 53 D HA 0.031 4.672 4.640 0.000 0.000 0.230 53 D C -0.672 175.532 176.300 -0.160 0.000 1.215 53 D CA 0.036 53.923 54.000 -0.187 0.000 0.947 53 D CB 0.301 41.020 40.800 -0.136 0.000 1.048 53 D HN 0.475 nan 8.370 nan 0.000 0.512 54 T N 1.294 115.758 114.554 -0.150 0.000 2.907 54 T HA 0.438 4.788 4.350 0.000 0.000 0.284 54 T C -1.202 173.415 174.700 -0.139 0.000 1.004 54 T CA -1.335 60.719 62.100 -0.076 0.000 1.063 54 T CB 1.798 70.695 68.868 0.048 0.000 0.992 54 T HN 0.127 nan 8.240 nan 0.000 0.483 55 P HA 0.117 nan 4.420 nan 0.000 0.220 55 P C 0.310 177.172 177.300 -0.730 0.000 1.152 55 P CA 0.848 63.599 63.100 -0.581 0.000 0.812 55 P CB 0.041 31.235 31.700 -0.845 0.000 0.792 56 F N -0.755 119.236 119.950 0.070 0.000 2.817 56 F HA 0.285 4.813 4.527 0.000 0.000 0.319 56 F C 0.298 176.166 175.800 0.113 0.000 1.136 56 F CA -0.539 57.508 58.000 0.080 0.000 1.177 56 F CB -0.033 39.019 39.000 0.086 0.000 1.088 56 F HN -0.251 nan 8.300 nan 0.000 0.520 57 E N 1.020 121.352 120.200 0.220 0.000 2.476 57 E HA -0.243 4.108 4.350 0.000 0.000 0.251 57 E C -0.329 176.515 176.600 0.407 0.000 1.130 57 E CA 0.490 57.020 56.400 0.215 0.000 0.736 57 E CB -1.363 28.410 29.700 0.122 0.000 1.298 57 E HN 0.616 nan 8.360 nan 0.000 0.400 58 Q N -0.637 119.441 119.800 0.464 0.000 2.484 58 Q HA 0.703 5.043 4.340 0.000 0.000 0.285 58 Q C -0.302 176.006 176.000 0.512 0.000 1.097 58 Q CA -0.842 55.271 55.803 0.517 0.000 0.802 58 Q CB 2.782 31.751 28.738 0.385 0.000 1.444 58 Q HN 0.110 nan 8.270 nan 0.000 0.429 59 V N -2.422 117.766 119.914 0.457 0.000 3.046 59 V HA 0.699 4.819 4.120 0.000 0.000 0.316 59 V C -2.537 173.820 176.094 0.438 0.000 1.104 59 V CA -2.479 60.068 62.300 0.412 0.000 1.006 59 V CB 1.329 33.328 31.823 0.294 0.000 1.058 59 V HN 0.676 nan 8.190 nan 0.000 0.440 60 P HA 0.317 nan 4.420 nan 0.000 0.269 60 P C -1.145 176.296 177.300 0.235 0.000 1.215 60 P CA 0.095 63.329 63.100 0.224 0.000 0.780 60 P CB 0.892 32.550 31.700 -0.071 0.000 0.898 61 I N 2.626 123.359 120.570 0.271 0.000 2.466 61 I HA 0.290 4.460 4.170 0.000 0.000 0.289 61 I C -0.166 176.160 176.117 0.347 0.000 1.026 61 I CA -0.932 60.567 61.300 0.332 0.000 1.078 61 I CB 1.637 39.926 38.000 0.482 0.000 1.249 61 I HN 0.273 nan 8.210 nan 0.000 0.429 62 L N 6.779 128.157 121.223 0.258 0.000 2.325 62 L HA 0.485 4.825 4.340 0.000 0.000 0.281 62 L C -0.475 176.537 176.870 0.236 0.000 1.004 62 L CA -0.038 54.947 54.840 0.241 0.000 0.823 62 L CB 1.501 43.668 42.059 0.179 0.000 1.236 62 L HN 0.659 nan 8.230 nan 0.000 0.415 63 Q N 5.107 125.074 119.800 0.278 0.000 2.331 63 Q HA 0.600 4.940 4.340 0.000 0.000 0.267 63 Q C -1.538 174.562 176.000 0.168 0.000 1.006 63 Q CA -0.510 55.434 55.803 0.234 0.000 0.818 63 Q CB 1.497 30.439 28.738 0.340 0.000 1.276 63 Q HN 0.740 nan 8.270 nan 0.000 0.450 64 I N 4.593 125.239 120.570 0.127 0.000 2.420 64 I HA 0.421 4.591 4.170 0.000 0.000 0.282 64 I C 0.769 176.940 176.117 0.090 0.000 1.019 64 I CA -0.297 61.071 61.300 0.114 0.000 1.130 64 I CB 1.134 39.216 38.000 0.138 0.000 1.262 64 I HN 1.017 nan 8.210 nan 0.000 0.454 65 G N 5.820 114.669 108.800 0.082 0.000 2.543 65 G HA2 -0.278 3.682 3.960 0.000 0.000 0.286 65 G HA3 -0.278 3.682 3.960 0.000 0.000 0.286 65 G C 0.358 175.298 174.900 0.067 0.000 1.153 65 G CA 0.435 45.574 45.100 0.065 0.000 0.968 65 G HN 0.574 nan 8.290 nan 0.000 0.544 66 D N 0.506 120.936 120.400 0.050 0.000 2.369 66 D HA 0.235 4.875 4.640 0.000 0.000 0.211 66 D C 0.930 177.250 176.300 0.033 0.000 1.077 66 D CA -0.077 53.947 54.000 0.040 0.000 0.842 66 D CB 0.396 41.210 40.800 0.024 0.000 0.947 66 D HN 0.280 nan 8.370 nan 0.000 0.509 67 L N 1.751 122.996 121.223 0.038 0.000 2.361 67 L HA 0.231 4.571 4.340 0.000 0.000 0.278 67 L C -0.383 176.505 176.870 0.030 0.000 1.113 67 L CA 0.065 54.916 54.840 0.018 0.000 0.849 67 L CB 0.310 42.374 42.059 0.008 0.000 1.155 67 L HN -0.148 nan 8.230 nan 0.000 0.452 68 I N 6.782 127.358 120.570 0.011 0.000 2.339 68 I HA 0.304 4.474 4.170 0.000 0.000 0.290 68 I C -0.633 175.487 176.117 0.005 0.000 0.994 68 I CA -0.457 60.863 61.300 0.033 0.000 1.191 68 I CB 0.982 38.989 38.000 0.013 0.000 1.343 68 I HN 0.475 nan 8.210 nan 0.000 0.458 69 L N 6.244 127.484 121.223 0.029 0.000 2.346 69 L HA 0.851 5.191 4.340 0.000 0.000 0.276 69 L C -0.040 176.873 176.870 0.072 0.000 1.006 69 L CA -0.482 54.354 54.840 -0.007 0.000 0.817 69 L CB 1.838 43.846 42.059 -0.085 0.000 1.272 69 L HN 0.649 nan 8.230 nan 0.000 0.421 70 A N 1.909 124.778 122.820 0.082 0.000 2.437 70 A HA 0.792 5.112 4.320 0.000 0.000 0.292 70 A C -1.294 176.391 177.584 0.169 0.000 1.173 70 A CA -0.438 51.695 52.037 0.160 0.000 0.785 70 A CB 1.675 20.794 19.000 0.199 0.000 1.351 70 A HN 0.620 nan 8.150 nan 0.000 0.431 71 Q N -0.288 119.634 119.800 0.204 0.000 2.418 71 Q HA -0.138 4.202 4.340 0.000 0.000 0.290 71 Q C 1.090 177.154 176.000 0.105 0.000 1.266 71 Q CA 0.801 56.699 55.803 0.157 0.000 0.732 71 Q CB -1.841 26.994 28.738 0.161 0.000 0.850 71 Q HN 1.597 nan 8.270 nan 0.000 0.314 72 S N 1.532 117.285 115.700 0.088 0.000 2.381 72 S HA -0.352 4.118 4.470 0.000 0.000 0.230 72 S C 1.402 176.063 174.600 0.103 0.000 1.052 72 S CA 2.016 60.253 58.200 0.062 0.000 1.068 72 S CB -0.017 63.210 63.200 0.044 0.000 0.918 72 S HN 0.626 nan 8.310 nan 0.000 0.448 73 Q N 1.897 121.787 119.800 0.149 0.000 2.084 73 Q HA 0.207 4.547 4.340 0.000 0.000 0.202 73 Q C 2.593 178.689 176.000 0.159 0.000 0.978 73 Q CA 1.581 57.543 55.803 0.266 0.000 0.844 73 Q CB -0.780 28.063 28.738 0.175 0.000 0.898 73 Q HN 0.760 nan 8.270 nan 0.000 0.426 74 A N 0.442 123.323 122.820 0.101 0.000 1.930 74 A HA -0.131 4.189 4.320 0.000 0.000 0.217 74 A C 2.083 179.704 177.584 0.061 0.000 1.175 74 A CA 1.066 53.150 52.037 0.077 0.000 0.627 74 A CB -0.605 18.442 19.000 0.079 0.000 0.815 74 A HN 0.340 nan 8.150 nan 0.000 0.443 75 I N -0.619 119.978 120.570 0.045 0.000 2.226 75 I HA -0.207 3.963 4.170 0.000 0.000 0.245 75 I C 2.348 178.458 176.117 -0.013 0.000 1.100 75 I CA 1.036 62.356 61.300 0.034 0.000 1.374 75 I CB -0.321 37.683 38.000 0.008 0.000 1.057 75 I HN 0.146 nan 8.210 nan 0.000 0.413 76 V N 0.861 120.711 119.914 -0.106 0.000 2.287 76 V HA -0.290 3.830 4.120 0.000 0.000 0.248 76 V C 2.557 178.403 176.094 -0.414 0.000 1.053 76 V CA 1.920 64.046 62.300 -0.290 0.000 1.027 76 V CB -0.710 30.872 31.823 -0.401 0.000 0.646 76 V HN 0.373 nan 8.190 nan 0.000 0.447 77 R N -1.539 118.757 120.500 -0.340 0.000 2.115 77 R HA -0.158 4.183 4.340 0.000 0.000 0.230 77 R C 2.292 178.498 176.300 -0.157 0.000 1.111 77 R CA 1.695 57.577 56.100 -0.364 0.000 0.976 77 R CB -0.406 29.796 30.300 -0.165 0.000 0.870 77 R HN 0.664 nan 8.270 nan 0.000 0.445 78 Y N 1.436 121.645 120.300 -0.151 0.000 2.163 78 Y HA -0.156 4.394 4.550 0.000 0.000 0.288 78 Y C 1.859 177.701 175.900 -0.096 0.000 1.136 78 Y CA 1.440 59.485 58.100 -0.093 0.000 1.147 78 Y CB -0.207 38.225 38.460 -0.048 0.000 0.987 78 Y HN -0.086 nan 8.280 nan 0.000 0.509 79 L N -0.916 120.271 121.223 -0.061 0.000 2.056 79 L HA -0.207 4.133 4.340 0.000 0.000 0.207 79 L C 2.501 179.329 176.870 -0.071 0.000 1.078 79 L CA 1.466 56.276 54.840 -0.049 0.000 0.749 79 L CB -0.757 41.323 42.059 0.035 0.000 0.901 79 L HN 0.124 nan 8.230 nan 0.000 0.433 80 S N -0.284 115.330 115.700 -0.144 0.000 2.382 80 S HA -0.219 4.251 4.470 0.000 0.000 0.228 80 S C 1.973 176.532 174.600 -0.068 0.000 1.027 80 S CA 1.443 59.591 58.200 -0.086 0.000 0.991 80 S CB -0.164 62.908 63.200 -0.213 0.000 0.823 80 S HN 0.345 nan 8.310 nan 0.000 0.469 81 K N 1.472 121.780 120.400 -0.153 0.000 2.103 81 K HA -0.017 4.304 4.320 0.000 0.000 0.204 81 K C 2.163 178.630 176.600 -0.222 0.000 1.052 81 K CA 1.118 57.321 56.287 -0.139 0.000 0.945 81 K CB -0.101 32.316 32.500 -0.139 0.000 0.722 81 K HN 0.181 nan 8.250 nan 0.000 0.443 82 K N -0.506 119.651 120.400 -0.404 0.000 2.155 82 K HA -0.119 4.201 4.320 0.000 0.000 0.203 82 K C 0.360 176.589 176.600 -0.617 0.000 1.052 82 K CA 1.084 57.008 56.287 -0.606 0.000 0.948 82 K CB 0.140 32.062 32.500 -0.964 0.000 0.728 82 K HN 0.162 nan 8.250 nan 0.000 0.448 83 Y N 0.698 120.945 120.300 -0.089 0.000 2.720 83 Y HA 0.256 4.806 4.550 0.000 0.000 0.277 83 Y C -0.601 175.301 175.900 0.003 0.000 1.144 83 Y CA -0.914 57.170 58.100 -0.027 0.000 1.221 83 Y CB -0.064 38.397 38.460 0.001 0.000 1.163 83 Y HN 0.068 nan 8.280 nan 0.000 0.537 84 N N 1.495 120.239 118.700 0.073 0.000 2.696 84 N HA -0.209 4.531 4.740 0.000 0.000 0.256 84 N C -0.343 175.222 175.510 0.092 0.000 1.031 84 N CA 1.179 54.270 53.050 0.068 0.000 0.730 84 N CB -1.290 37.233 38.487 0.060 0.000 0.894 84 N HN 0.669 nan 8.380 nan 0.000 0.544 85 I N -4.086 116.544 120.570 0.100 0.000 3.171 85 I HA 0.367 4.537 4.170 0.000 0.000 0.329 85 I C 0.828 177.039 176.117 0.158 0.000 1.522 85 I CA -0.721 60.636 61.300 0.095 0.000 0.948 85 I CB 0.029 38.083 38.000 0.091 0.000 1.527 85 I HN 0.264 nan 8.210 nan 0.000 0.547 86 C N -1.100 118.287 119.300 0.146 0.000 3.491 86 C HA 0.842 5.302 4.460 0.000 0.000 0.298 86 C C 0.980 176.048 174.990 0.130 0.000 1.424 86 C CA -0.078 59.079 59.018 0.231 0.000 1.772 86 C CB -0.561 27.304 27.740 0.208 0.000 2.447 86 C HN 0.987 nan 8.230 nan 0.000 0.670 87 G N 1.018 109.862 108.800 0.073 0.000 2.742 87 G HA2 0.029 3.989 3.960 0.000 0.000 0.686 87 G HA3 0.029 3.989 3.960 0.000 0.000 0.686 87 G C -0.506 174.429 174.900 0.057 0.000 1.220 87 G CA -0.367 44.772 45.100 0.065 0.000 0.783 87 G HN 0.426 nan 8.290 nan 0.000 0.646 88 E N -0.254 119.977 120.200 0.051 0.000 2.451 88 E HA 0.353 4.703 4.350 0.000 0.000 0.194 88 E C 0.840 177.467 176.600 0.046 0.000 1.027 88 E CA 0.503 56.929 56.400 0.042 0.000 0.914 88 E CB 0.460 30.180 29.700 0.033 0.000 1.054 88 E HN 0.896 nan 8.360 nan 0.000 0.461 89 S N -1.512 114.221 115.700 0.056 0.000 2.596 89 S HA 0.244 4.715 4.470 0.000 0.000 0.270 89 S C 0.521 175.151 174.600 0.050 0.000 1.155 89 S CA -0.910 57.320 58.200 0.050 0.000 0.827 89 S CB 1.688 64.923 63.200 0.058 0.000 1.130 89 S HN -0.008 nan 8.310 nan 0.000 0.467 90 E N 0.330 120.550 120.200 0.034 0.000 2.085 90 E HA -0.104 4.246 4.350 0.000 0.000 0.194 90 E C 1.643 178.259 176.600 0.027 0.000 0.994 90 E CA 1.231 57.649 56.400 0.030 0.000 0.801 90 E CB -0.241 29.464 29.700 0.008 0.000 0.743 90 E HN 0.542 nan 8.360 nan 0.000 0.453 91 L N 1.178 122.396 121.223 -0.009 0.000 2.017 91 L HA -0.207 4.133 4.340 0.000 0.000 0.208 91 L C 1.982 178.806 176.870 -0.077 0.000 1.073 91 L CA 1.101 55.882 54.840 -0.098 0.000 0.745 91 L CB -0.224 41.793 42.059 -0.070 0.000 0.894 91 L HN 0.158 nan 8.230 nan 0.000 0.432 92 N N -0.259 118.492 118.700 0.085 0.000 2.244 92 N HA -0.220 4.520 4.740 0.000 0.000 0.183 92 N C 1.635 177.227 175.510 0.136 0.000 1.016 92 N CA 0.991 54.155 53.050 0.191 0.000 0.866 92 N CB -0.091 38.501 38.487 0.175 0.000 0.980 92 N HN 0.374 nan 8.380 nan 0.000 0.430 93 E N -0.315 119.949 120.200 0.107 0.000 2.077 93 E HA -0.170 4.180 4.350 0.000 0.000 0.193 93 E C 1.681 178.349 176.600 0.112 0.000 0.989 93 E CA 0.688 57.158 56.400 0.118 0.000 0.800 93 E CB -0.120 29.648 29.700 0.113 0.000 0.746 93 E HN 0.318 nan 8.360 nan 0.000 0.452 94 F N 0.188 120.120 119.950 -0.029 0.000 2.102 94 F HA -0.229 4.298 4.527 0.000 0.000 0.298 94 F C 1.708 177.516 175.800 0.014 0.000 1.105 94 F CA 1.626 59.592 58.000 -0.057 0.000 1.239 94 F CB -0.599 38.276 39.000 -0.208 0.000 0.991 94 F HN 0.086 nan 8.300 nan 0.000 0.474 95 Y N 0.179 120.413 120.300 -0.111 0.000 2.165 95 Y HA -0.239 4.311 4.550 0.000 0.000 0.286 95 Y C 2.704 178.479 175.900 -0.208 0.000 1.155 95 Y CA 0.756 58.744 58.100 -0.187 0.000 1.164 95 Y CB -0.803 37.701 38.460 0.074 0.000 0.978 95 Y HN 0.221 nan 8.280 nan 0.000 0.513 96 A N -0.132 122.687 122.820 -0.002 0.000 1.933 96 A HA -0.240 4.080 4.320 0.000 0.000 0.218 96 A C 1.912 179.379 177.584 -0.195 0.000 1.175 96 A CA 1.970 53.888 52.037 -0.198 0.000 0.628 96 A CB -0.678 18.126 19.000 -0.328 0.000 0.814 96 A HN 0.427 nan 8.150 nan 0.000 0.444 97 D N -0.551 119.824 120.400 -0.042 0.000 2.084 97 D HA -0.184 4.456 4.640 0.000 0.000 0.194 97 D C 1.968 178.257 176.300 -0.018 0.000 0.990 97 D CA 1.678 55.742 54.000 0.107 0.000 0.826 97 D CB -0.331 40.497 40.800 0.048 0.000 0.971 97 D HN 0.430 nan 8.370 nan 0.000 0.453 98 M N -0.036 119.379 119.600 -0.309 0.000 2.108 98 M HA -0.190 4.290 4.480 0.000 0.000 0.261 98 M C 2.190 178.478 176.300 -0.020 0.000 1.066 98 M CA 1.381 56.529 55.300 -0.253 0.000 1.107 98 M CB -0.128 32.176 32.600 -0.492 0.000 1.356 98 M HN 0.032 nan 8.290 nan 0.000 0.406 99 I N -0.345 120.225 120.570 0.000 0.000 2.226 99 I HA -0.290 3.880 4.170 0.000 0.000 0.245 99 I C 2.283 178.494 176.117 0.157 0.000 1.100 99 I CA 1.053 62.398 61.300 0.075 0.000 1.374 99 I CB -0.553 37.400 38.000 -0.079 0.000 1.057 99 I HN 0.310 nan 8.210 nan 0.000 0.413 100 F N 1.410 121.335 119.950 -0.041 0.000 2.171 100 F HA -0.234 4.293 4.527 0.000 0.000 0.300 100 F C 2.511 178.358 175.800 0.078 0.000 1.090 100 F CA 0.989 59.011 58.000 0.037 0.000 1.293 100 F CB -0.778 38.337 39.000 0.192 0.000 1.013 100 F HN 0.113 nan 8.300 nan 0.000 0.486 101 C N 0.449 119.744 119.300 -0.009 0.000 2.425 101 C HA -0.084 4.376 4.460 0.000 0.000 0.277 101 C C 3.125 178.108 174.990 -0.011 0.000 1.280 101 C CA 1.221 60.170 59.018 -0.115 0.000 1.744 101 C CB -1.911 25.811 27.740 -0.030 0.000 1.989 101 C HN 0.668 nan 8.230 nan 0.000 0.491 102 G N 0.297 109.187 108.800 0.151 0.000 2.418 102 G HA2 -0.159 3.801 3.960 0.000 0.000 0.217 102 G HA3 -0.159 3.801 3.960 0.000 0.000 0.217 102 G C 1.683 176.727 174.900 0.241 0.000 1.158 102 G CA 1.256 46.563 45.100 0.345 0.000 0.771 102 G HN 0.388 nan 8.290 nan 0.000 0.545 103 V N 0.699 120.784 119.914 0.284 0.000 2.332 103 V HA -0.297 3.823 4.120 0.000 0.000 0.248 103 V C 2.927 179.028 176.094 0.013 0.000 1.055 103 V CA 2.365 64.767 62.300 0.169 0.000 1.038 103 V CB -0.688 31.204 31.823 0.115 0.000 0.651 103 V HN 0.456 nan 8.190 nan 0.000 0.450 104 Q N -0.656 119.087 119.800 -0.095 0.000 2.096 104 Q HA -0.262 4.078 4.340 0.000 0.000 0.204 104 Q C 2.208 178.158 176.000 -0.083 0.000 0.982 104 Q CA 1.855 57.585 55.803 -0.121 0.000 0.850 104 Q CB -0.340 28.217 28.738 -0.302 0.000 0.901 104 Q HN 0.667 nan 8.270 nan 0.000 0.422 105 D N 0.782 121.075 120.400 -0.178 0.000 2.087 105 D HA -0.176 4.464 4.640 0.000 0.000 0.192 105 D C 1.773 177.875 176.300 -0.330 0.000 0.993 105 D CA 1.031 54.877 54.000 -0.257 0.000 0.828 105 D CB 0.020 40.600 40.800 -0.366 0.000 0.968 105 D HN 0.169 nan 8.370 nan 0.000 0.448 106 I N 0.127 120.336 120.570 -0.603 0.000 2.546 106 I HA -0.134 4.036 4.170 0.000 0.000 0.255 106 I C 2.249 178.367 176.117 0.003 0.000 1.163 106 I CA 1.277 62.297 61.300 -0.467 0.000 1.457 106 I CB -0.493 37.111 38.000 -0.661 0.000 1.092 106 I HN 0.131 nan 8.210 nan 0.000 0.434 107 H N -1.661 117.367 119.070 -0.070 0.000 2.389 107 H HA -0.244 4.312 4.556 0.000 0.000 0.299 107 H C 2.074 177.451 175.328 0.082 0.000 1.081 107 H CA 1.524 57.592 56.048 0.035 0.000 1.345 107 H CB -0.005 29.765 29.762 0.013 0.000 1.393 107 H HN 0.447 nan 8.280 nan 0.000 0.520 108 Y N 1.714 122.027 120.300 0.021 0.000 2.181 108 Y HA -0.187 4.363 4.550 0.000 0.000 0.288 108 Y C 2.262 178.123 175.900 -0.065 0.000 1.146 108 Y CA 1.588 59.646 58.100 -0.070 0.000 1.164 108 Y CB 0.001 38.407 38.460 -0.092 0.000 0.982 108 Y HN 0.036 nan 8.280 nan 0.000 0.515 109 K N -0.722 119.723 120.400 0.075 0.000 2.032 109 K HA -0.227 4.093 4.320 0.000 0.000 0.209 109 K C 1.988 178.476 176.600 -0.187 0.000 1.048 109 K CA 1.824 58.121 56.287 0.015 0.000 0.927 109 K CB -0.673 31.928 32.500 0.168 0.000 0.712 109 K HN 0.351 nan 8.250 nan 0.000 0.441 110 F N 2.780 122.554 119.950 -0.293 0.000 2.095 110 F HA -0.192 4.335 4.527 0.000 0.000 0.298 110 F C 1.489 177.020 175.800 -0.449 0.000 1.104 110 F CA 1.510 59.119 58.000 -0.651 0.000 1.232 110 F CB -0.329 38.544 39.000 -0.211 0.000 0.987 110 F HN 0.020 nan 8.300 nan 0.000 0.475 111 N N 0.552 118.890 118.700 -0.602 0.000 2.521 111 N HA -0.123 4.617 4.740 0.000 0.000 0.188 111 N C 0.574 175.709 175.510 -0.625 0.000 1.146 111 N CA 0.617 53.248 53.050 -0.699 0.000 0.893 111 N CB -0.441 37.762 38.487 -0.473 0.000 0.975 111 N HN 0.392 nan 8.380 nan 0.000 0.451 112 N N -0.402 117.950 118.700 -0.580 0.000 2.177 112 N HA 0.061 4.801 4.740 0.000 0.000 0.218 112 N C -0.981 174.338 175.510 -0.319 0.000 1.182 112 N CA 0.036 52.815 53.050 -0.451 0.000 0.882 112 N CB 0.646 38.861 38.487 -0.454 0.000 1.052 112 N HN -0.180 nan 8.380 nan 0.000 0.519 113 T N 0.745 115.057 114.554 -0.403 0.000 2.794 113 T HA 0.545 4.895 4.350 0.000 0.000 0.280 113 T C -0.818 173.764 174.700 -0.197 0.000 0.987 113 T CA -0.554 61.379 62.100 -0.278 0.000 0.993 113 T CB 1.042 69.668 68.868 -0.405 0.000 0.939 113 T HN 0.508 nan 8.240 nan 0.000 0.449 114 N N 1.372 120.033 118.700 -0.064 0.000 3.127 114 N HA 0.214 4.955 4.740 0.000 0.000 0.239 114 N C 0.180 175.726 175.510 0.061 0.000 1.407 114 N CA -0.934 52.116 53.050 -0.000 0.000 0.891 114 N CB 0.395 38.859 38.487 -0.038 0.000 1.447 114 N HN 0.319 nan 8.380 nan 0.000 0.507 115 L N 0.071 121.348 121.223 0.090 0.000 1.990 115 L HA 0.102 4.442 4.340 0.000 0.000 0.213 115 L C 1.708 178.628 176.870 0.083 0.000 1.072 115 L CA 1.776 56.669 54.840 0.088 0.000 0.755 115 L CB -0.841 41.278 42.059 0.098 0.000 0.889 115 L HN 0.717 nan 8.230 nan 0.000 0.432 116 F N 0.598 120.541 119.950 -0.013 0.000 2.120 116 F HA -0.275 4.253 4.527 0.000 0.000 0.300 116 F C 2.287 178.076 175.800 -0.019 0.000 1.095 116 F CA 2.087 60.076 58.000 -0.018 0.000 1.249 116 F CB -0.193 38.789 39.000 -0.030 0.000 0.995 116 F HN 0.092 nan 8.300 nan 0.000 0.480 117 K N -0.090 120.382 120.400 0.121 0.000 2.486 117 K HA -0.058 4.262 4.320 0.000 0.000 0.194 117 K C 0.391 176.983 176.600 -0.014 0.000 1.033 117 K CA 0.632 56.945 56.287 0.043 0.000 1.004 117 K CB -0.126 32.406 32.500 0.052 0.000 0.798 117 K HN 0.360 nan 8.250 nan 0.000 0.495 118 Q N 0.534 120.321 119.800 -0.022 0.000 2.481 118 Q HA -0.187 4.153 4.340 0.000 0.000 0.272 118 Q C -0.332 175.672 176.000 0.006 0.000 1.157 118 Q CA 0.819 56.610 55.803 -0.020 0.000 0.935 118 Q CB -1.550 27.158 28.738 -0.050 0.000 1.338 118 Q HN 0.486 nan 8.270 nan 0.000 0.494 119 N N -1.712 117.001 118.700 0.022 0.000 2.235 119 N HA 0.083 4.823 4.740 0.000 0.000 0.231 119 N C 0.587 176.140 175.510 0.071 0.000 1.177 119 N CA -0.027 53.049 53.050 0.043 0.000 0.874 119 N CB 0.430 38.942 38.487 0.040 0.000 1.097 119 N HN 0.270 nan 8.380 nan 0.000 0.518 120 E N 0.382 120.615 120.200 0.054 0.000 2.047 120 E HA -0.088 4.262 4.350 0.000 0.000 0.191 120 E C 0.864 177.478 176.600 0.024 0.000 0.987 120 E CA 1.638 58.064 56.400 0.044 0.000 0.799 120 E CB -0.088 29.635 29.700 0.037 0.000 0.752 120 E HN 0.313 nan 8.360 nan 0.000 0.449 121 T N 0.786 115.349 114.554 0.016 0.000 2.720 121 T HA -0.143 4.208 4.350 0.000 0.000 0.268 121 T C 2.018 176.731 174.700 0.023 0.000 1.037 121 T CA 1.748 63.850 62.100 0.004 0.000 1.144 121 T CB -0.413 68.459 68.868 0.007 0.000 0.864 121 T HN 0.191 nan 8.240 nan 0.000 0.444 122 T N 1.875 116.462 114.554 0.055 0.000 2.708 122 T HA -0.076 4.274 4.350 0.000 0.000 0.266 122 T C 1.558 176.317 174.700 0.098 0.000 1.037 122 T CA 1.162 63.304 62.100 0.071 0.000 1.146 122 T CB -0.580 68.341 68.868 0.089 0.000 0.865 122 T HN 0.365 nan 8.240 nan 0.000 0.435 123 F N 1.797 121.745 119.950 -0.004 0.000 2.095 123 F HA -0.034 4.493 4.527 0.000 0.000 0.298 123 F C 1.943 177.739 175.800 -0.007 0.000 1.104 123 F CA 1.152 59.161 58.000 0.015 0.000 1.232 123 F CB -0.534 38.481 39.000 0.025 0.000 0.987 123 F HN 0.043 nan 8.300 nan 0.000 0.475 124 L N 0.023 121.187 121.223 -0.099 0.000 2.093 124 L HA -0.208 4.132 4.340 0.000 0.000 0.208 124 L C 1.760 178.547 176.870 -0.138 0.000 1.085 124 L CA 1.309 56.032 54.840 -0.195 0.000 0.755 124 L CB -0.628 41.340 42.059 -0.151 0.000 0.904 124 L HN 0.225 nan 8.230 nan 0.000 0.435 125 N N -1.159 117.494 118.700 -0.078 0.000 2.322 125 N HA 0.008 4.748 4.740 0.000 0.000 0.181 125 N C 1.175 176.662 175.510 -0.038 0.000 1.088 125 N CA 0.451 53.475 53.050 -0.044 0.000 0.885 125 N CB 0.690 39.164 38.487 -0.021 0.000 1.013 125 N HN 0.474 nan 8.380 nan 0.000 0.472 126 E N 0.506 120.681 120.200 -0.042 0.000 2.538 126 E HA 0.079 4.429 4.350 0.000 0.000 0.188 126 E C 0.667 177.253 176.600 -0.023 0.000 1.014 126 E CA -0.101 56.289 56.400 -0.017 0.000 1.140 126 E CB 0.327 30.040 29.700 0.022 0.000 1.262 126 E HN 0.047 nan 8.360 nan 0.000 0.488 127 D N 1.528 121.925 120.400 -0.006 0.000 2.087 127 D HA -0.161 4.479 4.640 0.000 0.000 0.192 127 D C 2.117 178.409 176.300 -0.014 0.000 0.993 127 D CA 1.038 55.078 54.000 0.068 0.000 0.828 127 D CB -0.167 40.716 40.800 0.137 0.000 0.968 127 D HN -0.019 nan 8.370 nan 0.000 0.448 128 L N 1.232 122.220 121.223 -0.392 0.000 2.046 128 L HA -0.076 4.264 4.340 0.000 0.000 0.208 128 L C -0.991 175.791 176.870 -0.147 0.000 1.077 128 L CA 1.890 56.512 54.840 -0.362 0.000 0.747 128 L CB -1.348 40.306 42.059 -0.676 0.000 0.896 128 L HN -0.045 nan 8.230 nan 0.000 0.432 129 P HA -0.194 nan 4.420 nan 0.000 0.217 129 P C 1.486 178.731 177.300 -0.091 0.000 1.150 129 P CA 1.494 64.596 63.100 0.004 0.000 0.832 129 P CB -0.016 31.719 31.700 0.057 0.000 0.787 130 K N -1.227 119.062 120.400 -0.185 0.000 2.002 130 K HA -0.162 4.158 4.320 0.000 0.000 0.209 130 K C 1.895 177.927 176.600 -0.947 0.000 1.048 130 K CA 1.592 57.585 56.287 -0.489 0.000 0.930 130 K CB -0.569 31.695 32.500 -0.393 0.000 0.714 130 K HN 0.044 nan 8.250 nan 0.000 0.438 131 W N 0.937 121.883 121.300 -0.589 0.000 2.402 131 W HA -0.066 4.594 4.660 0.000 0.000 0.286 131 W C 2.451 178.757 176.519 -0.354 0.000 1.221 131 W CA 1.024 58.082 57.345 -0.480 0.000 1.257 131 W CB -0.320 29.066 29.460 -0.123 0.000 1.120 131 W HN 0.072 nan 8.180 nan 0.000 0.551 132 S N -0.132 115.496 115.700 -0.121 0.000 2.382 132 S HA -0.136 4.334 4.470 0.000 0.000 0.228 132 S C 2.108 176.495 174.600 -0.356 0.000 1.027 132 S CA 1.455 59.442 58.200 -0.354 0.000 0.991 132 S CB -1.018 61.383 63.200 -1.332 0.000 0.823 132 S HN 0.435 nan 8.310 nan 0.000 0.469 133 G N 0.215 108.867 108.800 -0.246 0.000 2.408 133 G HA2 -0.177 3.783 3.960 0.000 0.000 0.217 133 G HA3 -0.177 3.783 3.960 0.000 0.000 0.217 133 G C 1.080 175.971 174.900 -0.014 0.000 1.150 133 G CA 0.590 45.713 45.100 0.039 0.000 0.776 133 G HN 0.455 nan 8.290 nan 0.000 0.542 134 Y N 0.299 120.479 120.300 -0.200 0.000 2.145 134 Y HA 0.038 4.589 4.550 0.000 0.000 0.286 134 Y C 2.525 178.344 175.900 -0.135 0.000 1.145 134 Y CA 0.303 58.218 58.100 -0.309 0.000 1.148 134 Y CB -1.067 36.990 38.460 -0.672 0.000 0.981 134 Y HN 0.257 nan 8.280 nan 0.000 0.507 135 F N -0.087 120.019 119.950 0.259 0.000 2.186 135 F HA -0.161 4.366 4.527 0.001 0.000 0.299 135 F C 2.434 178.388 175.800 0.256 0.000 1.090 135 F CA 1.144 59.332 58.000 0.314 0.000 1.307 135 F CB -0.266 38.921 39.000 0.311 0.000 1.019 135 F HN 0.011 nan 8.300 nan 0.000 0.489 136 E N 1.318 121.707 120.200 0.315 0.000 2.058 136 E HA -0.259 4.091 4.350 0.000 0.000 0.194 136 E C 2.077 178.741 176.600 0.107 0.000 0.997 136 E CA 1.602 58.121 56.400 0.199 0.000 0.801 136 E CB -0.202 29.669 29.700 0.286 0.000 0.746 136 E HN 0.254 nan 8.360 nan 0.000 0.450 137 K N -0.194 120.275 120.400 0.115 0.000 2.097 137 K HA -0.103 4.217 4.320 0.000 0.000 0.205 137 K C 2.148 178.773 176.600 0.041 0.000 1.050 137 K CA 1.194 57.511 56.287 0.050 0.000 0.938 137 K CB -0.135 32.400 32.500 0.059 0.000 0.718 137 K HN 0.208 nan 8.250 nan 0.000 0.442 138 L N 0.727 122.031 121.223 0.135 0.000 2.093 138 L HA -0.163 4.177 4.340 0.000 0.000 0.208 138 L C 2.391 179.320 176.870 0.098 0.000 1.085 138 L CA 0.343 55.281 54.840 0.163 0.000 0.755 138 L CB -0.316 41.952 42.059 0.347 0.000 0.904 138 L HN 0.233 nan 8.230 nan 0.000 0.435 139 L N 0.246 121.475 121.223 0.010 0.000 2.093 139 L HA -0.203 4.137 4.340 0.000 0.000 0.208 139 L C 2.494 179.245 176.870 -0.198 0.000 1.085 139 L CA 1.746 56.440 54.840 -0.244 0.000 0.755 139 L CB -0.613 41.204 42.059 -0.403 0.000 0.904 139 L HN 0.131 nan 8.230 nan 0.000 0.435 140 K N -0.584 119.633 120.400 -0.306 0.000 2.097 140 K HA -0.209 4.112 4.320 0.000 0.000 0.206 140 K C 2.119 178.538 176.600 -0.302 0.000 1.049 140 K CA 1.442 57.377 56.287 -0.587 0.000 0.933 140 K CB -0.004 32.300 32.500 -0.326 0.000 0.717 140 K HN 0.272 nan 8.250 nan 0.000 0.442 141 K N 0.232 120.556 120.400 -0.125 0.000 2.097 141 K HA -0.149 4.171 4.320 0.000 0.000 0.206 141 K C 0.816 177.411 176.600 -0.008 0.000 1.049 141 K CA 1.268 57.522 56.287 -0.056 0.000 0.933 141 K CB -0.122 32.346 32.500 -0.052 0.000 0.717 141 K HN 0.065 nan 8.250 nan 0.000 0.442 142 N N 0.768 119.480 118.700 0.021 0.000 3.324 142 N HA -0.007 4.733 4.740 0.000 0.000 0.302 142 N C -0.639 174.976 175.510 0.175 0.000 1.360 142 N CA 0.019 53.115 53.050 0.077 0.000 1.190 142 N CB 0.136 38.672 38.487 0.082 0.000 1.462 142 N HN 0.071 nan 8.380 nan 0.000 0.532 143 H N -0.850 118.197 119.070 -0.038 0.000 2.488 143 H HA 0.290 4.846 4.556 0.000 0.000 0.294 143 H C 0.727 176.011 175.328 -0.074 0.000 1.088 143 H CA -0.006 56.002 56.048 -0.067 0.000 1.086 143 H CB 0.445 30.176 29.762 -0.051 0.000 1.569 143 H HN 0.267 nan 8.280 nan 0.000 0.548 144 T N -0.960 113.601 114.554 0.011 0.000 3.067 144 T HA 0.029 4.379 4.350 0.000 0.000 0.257 144 T C 1.249 175.903 174.700 -0.077 0.000 1.105 144 T CA 0.477 62.562 62.100 -0.025 0.000 1.104 144 T CB 0.234 69.107 68.868 0.008 0.000 0.925 144 T HN 0.378 nan 8.240 nan 0.000 0.498 145 N N 1.934 120.576 118.700 -0.097 0.000 2.235 145 N HA 0.073 4.814 4.740 0.000 0.000 0.231 145 N C 0.665 175.969 175.510 -0.343 0.000 1.177 145 N CA -0.050 52.922 53.050 -0.130 0.000 0.874 145 N CB 0.053 38.558 38.487 0.030 0.000 1.097 145 N HN 0.668 nan 8.380 nan 0.000 0.518 146 N N 0.323 118.723 118.700 -0.499 0.000 2.627 146 N HA -0.113 4.627 4.740 0.000 0.000 0.196 146 N C 0.188 175.096 175.510 -1.003 0.000 1.268 146 N CA -0.164 52.311 53.050 -0.959 0.000 0.904 146 N CB -0.363 37.224 38.487 -1.500 0.000 1.016 146 N HN 0.132 nan 8.380 nan 0.000 0.448 147 N N 1.144 119.464 118.700 -0.633 0.000 1.810 147 N HA -0.237 4.503 4.740 0.000 0.000 0.329 147 N C 0.451 175.629 175.510 -0.553 0.000 1.228 147 N CA 0.258 53.018 53.050 -0.483 0.000 0.794 147 N CB 0.387 38.657 38.487 -0.360 0.000 1.012 147 N HN 0.225 nan 8.380 nan 0.000 0.502 148 N N 1.750 120.243 118.700 -0.344 0.000 2.238 148 N HA -0.291 4.449 4.740 0.000 0.000 0.200 148 N C 0.382 175.769 175.510 -0.204 0.000 0.968 148 N CA 2.233 55.145 53.050 -0.229 0.000 0.922 148 N CB -0.194 38.213 38.487 -0.135 0.000 1.059 148 N HN 0.781 nan 8.380 nan 0.000 0.551 149 D N -1.426 118.811 120.400 -0.271 0.000 2.540 149 D HA 0.044 4.684 4.640 0.000 0.000 0.229 149 D C -0.405 175.558 176.300 -0.561 0.000 1.250 149 D CA -0.138 53.734 54.000 -0.213 0.000 0.817 149 D CB 0.003 40.752 40.800 -0.084 0.000 1.060 149 D HN 0.461 nan 8.370 nan 0.000 0.508 150 K N 0.115 119.971 120.400 -0.906 0.000 2.541 150 K HA 0.463 4.784 4.320 0.000 0.000 0.250 150 K C -1.888 173.848 176.600 -1.441 0.000 0.950 150 K CA -0.779 54.548 56.287 -1.600 0.000 0.805 150 K CB 1.404 33.256 32.500 -1.080 0.000 1.166 150 K HN -0.251 nan 8.250 nan 0.000 0.430 151 Y N 2.304 121.790 120.300 -1.357 0.000 2.331 151 Y HA 0.392 4.942 4.550 0.000 0.000 0.334 151 Y C -1.042 174.606 175.900 -0.420 0.000 0.960 151 Y CA -0.687 57.034 58.100 -0.633 0.000 1.130 151 Y CB 1.654 39.966 38.460 -0.247 0.000 1.164 151 Y HN 0.494 nan 8.280 nan 0.000 0.458 152 Y N 1.660 122.039 120.300 0.132 0.000 2.462 152 Y HA 0.310 4.860 4.550 0.000 0.000 0.346 152 Y C 0.163 176.134 175.900 0.117 0.000 0.976 152 Y CA -1.056 57.167 58.100 0.205 0.000 1.044 152 Y CB 1.497 40.040 38.460 0.138 0.000 1.230 152 Y HN 0.557 nan 8.280 nan 0.000 0.455 153 F N 0.430 120.582 119.950 0.337 0.000 2.293 153 F HA 0.057 4.584 4.527 0.000 0.000 0.297 153 F C 0.399 176.277 175.800 0.129 0.000 1.089 153 F CA 0.662 58.764 58.000 0.170 0.000 1.377 153 F CB 0.405 39.454 39.000 0.081 0.000 1.051 153 F HN 0.080 nan 8.300 nan 0.000 0.511 154 V N -0.615 119.485 119.914 0.309 0.000 2.588 154 V HA 0.663 4.783 4.120 0.000 0.000 0.304 154 V C 0.486 176.670 176.094 0.149 0.000 1.042 154 V CA -0.725 61.695 62.300 0.201 0.000 0.877 154 V CB 0.718 32.639 31.823 0.163 0.000 0.996 154 V HN 0.459 nan 8.190 nan 0.000 0.425 155 G N 5.076 113.959 108.800 0.138 0.000 2.574 155 G HA2 -0.314 3.646 3.960 0.000 0.000 0.282 155 G HA3 -0.314 3.646 3.960 0.000 0.000 0.282 155 G C 0.206 175.168 174.900 0.104 0.000 1.257 155 G CA 0.826 45.986 45.100 0.100 0.000 0.956 155 G HN 1.444 nan 8.290 nan 0.000 0.560 156 N N 0.229 118.959 118.700 0.051 0.000 2.235 156 N HA 0.323 5.063 4.740 0.000 0.000 0.231 156 N C 0.001 175.441 175.510 -0.117 0.000 1.177 156 N CA 0.165 53.268 53.050 0.089 0.000 0.874 156 N CB 0.396 38.930 38.487 0.078 0.000 1.097 156 N HN 0.646 nan 8.380 nan 0.000 0.518 157 N N -0.287 118.177 118.700 -0.393 0.000 2.284 157 N HA 0.356 5.096 4.740 0.000 0.000 0.289 157 N C -1.573 173.403 175.510 -0.891 0.000 1.179 157 N CA -0.885 51.767 53.050 -0.664 0.000 0.774 157 N CB 2.248 40.593 38.487 -0.237 0.000 1.548 157 N HN 0.065 nan 8.380 nan 0.000 0.473 158 L N 1.276 121.988 121.223 -0.852 0.000 2.456 158 L HA 0.344 4.684 4.340 0.000 0.000 0.272 158 L C -0.083 176.665 176.870 -0.203 0.000 1.189 158 L CA 0.445 55.047 54.840 -0.398 0.000 0.846 158 L CB 0.263 42.196 42.059 -0.210 0.000 1.111 158 L HN 0.785 nan 8.230 nan 0.000 0.475 159 T N 0.049 114.536 114.554 -0.111 0.000 2.907 159 T HA 0.287 4.637 4.350 0.000 0.000 0.290 159 T C 0.649 175.270 174.700 -0.131 0.000 1.066 159 T CA -0.079 61.960 62.100 -0.103 0.000 1.012 159 T CB 0.818 69.597 68.868 -0.148 0.000 1.184 159 T HN 0.595 nan 8.240 nan 0.000 0.522 160 Y N 0.042 120.262 120.300 -0.134 0.000 2.403 160 Y HA 0.223 4.773 4.550 0.000 0.000 0.291 160 Y C 2.463 178.249 175.900 -0.192 0.000 1.143 160 Y CA 0.613 58.588 58.100 -0.207 0.000 1.257 160 Y CB -1.251 37.038 38.460 -0.284 0.000 0.984 160 Y HN 0.696 nan 8.280 nan 0.000 0.550 161 A N 1.186 123.604 122.820 -0.669 0.000 1.940 161 A HA -0.207 4.113 4.320 0.000 0.000 0.219 161 A C 1.938 179.411 177.584 -0.185 0.000 1.176 161 A CA 1.935 53.694 52.037 -0.463 0.000 0.631 161 A CB -0.776 17.959 19.000 -0.442 0.000 0.814 161 A HN 0.570 nan 8.150 nan 0.000 0.446 162 D N 0.054 120.476 120.400 0.036 0.000 2.117 162 D HA -0.102 4.538 4.640 0.000 0.000 0.198 162 D C 1.958 178.413 176.300 0.259 0.000 0.982 162 D CA 1.165 55.382 54.000 0.362 0.000 0.828 162 D CB -0.247 40.816 40.800 0.437 0.000 0.967 162 D HN 0.466 nan 8.370 nan 0.000 0.464 163 L N 0.781 122.045 121.223 0.069 0.000 2.141 163 L HA -0.087 4.253 4.340 0.000 0.000 0.209 163 L C 2.601 179.547 176.870 0.126 0.000 1.094 163 L CA 0.711 55.602 54.840 0.085 0.000 0.763 163 L CB -0.343 41.693 42.059 -0.039 0.000 0.908 163 L HN -0.044 nan 8.230 nan 0.000 0.437 164 A N -0.137 122.695 122.820 0.020 0.000 1.873 164 A HA -0.122 4.198 4.320 0.000 0.000 0.215 164 A C 2.323 179.887 177.584 -0.033 0.000 1.186 164 A CA 1.556 53.604 52.037 0.019 0.000 0.616 164 A CB -0.726 18.298 19.000 0.040 0.000 0.823 164 A HN 0.164 nan 8.150 nan 0.000 0.442 165 V N -0.887 118.964 119.914 -0.104 0.000 2.343 165 V HA -0.231 3.889 4.120 0.000 0.000 0.247 165 V C 2.287 178.421 176.094 0.066 0.000 1.051 165 V CA 2.064 64.244 62.300 -0.199 0.000 1.036 165 V CB -1.028 30.546 31.823 -0.415 0.000 0.654 165 V HN 0.647 nan 8.190 nan 0.000 0.451 166 F N 2.288 122.309 119.950 0.119 0.000 2.069 166 F HA -0.255 4.272 4.527 0.000 0.000 0.298 166 F C 2.288 178.121 175.800 0.055 0.000 1.113 166 F CA 2.347 60.432 58.000 0.142 0.000 1.214 166 F CB -0.677 38.389 39.000 0.110 0.000 0.978 166 F HN 0.240 nan 8.300 nan 0.000 0.474 167 N N 0.599 119.201 118.700 -0.163 0.000 2.094 167 N HA -0.236 4.504 4.740 0.000 0.000 0.191 167 N C 1.846 177.118 175.510 -0.396 0.000 1.023 167 N CA 1.741 54.631 53.050 -0.267 0.000 0.857 167 N CB -0.574 37.916 38.487 0.005 0.000 1.013 167 N HN 0.439 nan 8.380 nan 0.000 0.426 168 L N -0.196 120.760 121.223 -0.445 0.000 1.971 168 L HA -0.186 4.154 4.340 0.000 0.000 0.215 168 L C 1.665 178.093 176.870 -0.737 0.000 1.072 168 L CA 1.853 56.229 54.840 -0.773 0.000 0.758 168 L CB -1.272 40.355 42.059 -0.720 0.000 0.889 168 L HN 0.292 nan 8.230 nan 0.000 0.433 169 Y N -0.418 119.642 120.300 -0.400 0.000 2.352 169 Y HA -0.190 4.360 4.550 0.000 0.000 0.292 169 Y C 2.432 178.116 175.900 -0.360 0.000 1.136 169 Y CA 1.445 59.349 58.100 -0.326 0.000 1.227 169 Y CB -0.497 37.838 38.460 -0.208 0.000 0.991 169 Y HN 0.411 nan 8.280 nan 0.000 0.545 170 D N 0.011 120.173 120.400 -0.397 0.000 2.117 170 D HA -0.205 4.435 4.640 0.000 0.000 0.197 170 D C 1.863 178.012 176.300 -0.252 0.000 0.987 170 D CA 1.588 55.343 54.000 -0.407 0.000 0.829 170 D CB -0.151 40.211 40.800 -0.731 0.000 0.961 170 D HN 0.212 nan 8.370 nan 0.000 0.460 171 D N -0.477 119.755 120.400 -0.279 0.000 2.097 171 D HA -0.098 4.542 4.640 0.000 0.000 0.197 171 D C 2.223 178.322 176.300 -0.335 0.000 0.984 171 D CA 0.826 54.730 54.000 -0.161 0.000 0.826 171 D CB -0.269 40.529 40.800 -0.002 0.000 0.973 171 D HN 0.317 nan 8.370 nan 0.000 0.460 172 I N 0.284 120.427 120.570 -0.711 0.000 2.127 172 I HA -0.257 3.913 4.170 0.000 0.000 0.241 172 I C 2.322 178.258 176.117 -0.302 0.000 1.075 172 I CA 1.239 61.970 61.300 -0.948 0.000 1.334 172 I CB -0.315 37.290 38.000 -0.658 0.000 1.040 172 I HN 0.026 nan 8.210 nan 0.000 0.405 173 E N 0.447 120.556 120.200 -0.153 0.000 2.187 173 E HA -0.244 4.106 4.350 0.000 0.000 0.199 173 E C 1.877 178.465 176.600 -0.020 0.000 1.004 173 E CA 1.958 58.341 56.400 -0.029 0.000 0.813 173 E CB -0.201 29.489 29.700 -0.016 0.000 0.736 173 E HN 0.585 nan 8.360 nan 0.000 0.468 174 T N -2.460 112.068 114.554 -0.043 0.000 3.227 174 T HA 0.046 4.396 4.350 0.000 0.000 0.257 174 T C 1.381 176.063 174.700 -0.029 0.000 1.162 174 T CA 0.769 62.859 62.100 -0.015 0.000 1.051 174 T CB 0.170 69.040 68.868 0.004 0.000 0.953 174 T HN 0.045 nan 8.240 nan 0.000 0.535 175 K N -0.428 119.922 120.400 -0.083 0.000 2.658 175 K HA 0.204 4.524 4.320 0.000 0.000 0.202 175 K C -0.842 175.582 176.600 -0.293 0.000 1.563 175 K CA -0.269 55.863 56.287 -0.259 0.000 1.129 175 K CB 1.102 33.355 32.500 -0.412 0.000 1.507 175 K HN 0.447 nan 8.250 nan 0.000 0.581 176 Y N 2.307 122.702 120.300 0.159 0.000 2.628 176 Y HA 0.368 4.918 4.550 0.000 0.000 0.354 176 Y C -2.550 173.413 175.900 0.104 0.000 1.061 176 Y CA -2.456 55.736 58.100 0.153 0.000 1.251 176 Y CB 1.236 39.838 38.460 0.236 0.000 1.098 176 Y HN 0.013 nan 8.280 nan 0.000 0.626 177 P HA 0.010 nan 4.420 nan 0.000 0.269 177 P C 0.352 177.730 177.300 0.130 0.000 1.217 177 P CA 0.646 63.827 63.100 0.134 0.000 0.783 177 P CB 0.646 32.407 31.700 0.102 0.000 0.898 178 S N -0.712 115.049 115.700 0.102 0.000 3.641 178 S HA -0.169 4.301 4.470 0.000 0.000 0.346 178 S C 1.217 175.884 174.600 0.111 0.000 1.074 178 S CA 0.974 59.229 58.200 0.091 0.000 1.026 178 S CB -2.287 60.959 63.200 0.076 0.000 0.908 178 S HN 0.730 nan 8.310 nan 0.000 0.479 179 S N 0.180 115.959 115.700 0.133 0.000 2.489 179 S HA 0.130 4.600 4.470 0.000 0.000 0.228 179 S C 1.119 175.822 174.600 0.172 0.000 0.995 179 S CA 0.464 58.757 58.200 0.156 0.000 0.934 179 S CB -0.213 63.102 63.200 0.191 0.000 0.771 179 S HN 0.665 nan 8.310 nan 0.000 0.522 180 L N 1.506 122.799 121.223 0.117 0.000 2.653 180 L HA 0.259 4.599 4.340 0.000 0.000 0.231 180 L C 2.184 179.155 176.870 0.168 0.000 1.153 180 L CA -0.114 54.810 54.840 0.140 0.000 0.933 180 L CB -0.222 41.816 42.059 -0.036 0.000 1.175 180 L HN 0.418 nan 8.230 nan 0.000 0.473 181 K N -0.249 120.224 120.400 0.122 0.000 2.032 181 K HA -0.169 4.151 4.320 0.000 0.000 0.209 181 K C 1.008 177.591 176.600 -0.029 0.000 1.048 181 K CA 1.655 57.967 56.287 0.042 0.000 0.927 181 K CB -0.263 32.254 32.500 0.028 0.000 0.712 181 K HN 0.231 nan 8.250 nan 0.000 0.441 182 N N 0.135 118.768 118.700 -0.111 0.000 2.383 182 N HA 0.062 4.802 4.740 0.000 0.000 0.192 182 N C -0.822 174.239 175.510 -0.749 0.000 1.141 182 N CA 0.399 53.190 53.050 -0.432 0.000 0.851 182 N CB 0.239 38.379 38.487 -0.579 0.000 0.976 182 N HN 0.163 nan 8.380 nan 0.000 0.465 183 F N 1.018 120.936 119.950 -0.053 0.000 2.564 183 F HA 0.342 4.869 4.527 0.000 0.000 0.361 183 F C -1.442 174.315 175.800 -0.073 0.000 1.161 183 F CA -2.063 55.901 58.000 -0.061 0.000 1.198 183 F CB 1.680 40.635 39.000 -0.074 0.000 1.424 183 F HN -0.160 nan 8.300 nan 0.000 0.517 184 P HA -0.230 nan 4.420 nan 0.000 0.214 184 P C 1.675 178.955 177.300 -0.033 0.000 1.163 184 P CA 1.465 64.560 63.100 -0.008 0.000 0.889 184 P CB 0.577 32.270 31.700 -0.012 0.000 0.790 185 L N -1.251 119.973 121.223 0.002 0.000 2.017 185 L HA -0.136 4.204 4.340 0.000 0.000 0.208 185 L C 2.807 179.602 176.870 -0.124 0.000 1.073 185 L CA 1.449 56.265 54.840 -0.040 0.000 0.745 185 L CB -2.068 40.029 42.059 0.064 0.000 0.894 185 L HN -0.066 nan 8.230 nan 0.000 0.432 186 L N -0.367 120.838 121.223 -0.030 0.000 2.046 186 L HA -0.206 4.134 4.340 0.000 0.000 0.208 186 L C 2.548 179.376 176.870 -0.070 0.000 1.077 186 L CA 1.747 56.552 54.840 -0.057 0.000 0.747 186 L CB -0.651 41.353 42.059 -0.091 0.000 0.896 186 L HN 0.211 nan 8.230 nan 0.000 0.432 187 K N -0.181 120.180 120.400 -0.064 0.000 2.057 187 K HA -0.049 4.271 4.320 0.000 0.000 0.207 187 K C 1.976 178.526 176.600 -0.084 0.000 1.049 187 K CA 1.631 57.886 56.287 -0.054 0.000 0.931 187 K CB -0.562 31.922 32.500 -0.026 0.000 0.714 187 K HN 0.335 nan 8.250 nan 0.000 0.440 188 A N 0.397 123.089 122.820 -0.213 0.000 1.930 188 A HA -0.195 4.125 4.320 0.000 0.000 0.217 188 A C 2.283 179.631 177.584 -0.393 0.000 1.175 188 A CA 1.733 53.533 52.037 -0.393 0.000 0.627 188 A CB -0.966 17.560 19.000 -0.791 0.000 0.815 188 A HN 0.619 nan 8.150 nan 0.000 0.443 189 H N 0.443 119.254 119.070 -0.432 0.000 2.326 189 H HA -0.131 4.425 4.556 0.000 0.000 0.301 189 H C 2.094 177.480 175.328 0.096 0.000 1.081 189 H CA 1.724 57.701 56.048 -0.119 0.000 1.334 189 H CB -0.307 29.414 29.762 -0.067 0.000 1.385 189 H HN 0.560 nan 8.280 nan 0.000 0.504 190 N N 0.705 119.541 118.700 0.226 0.000 2.104 190 N HA -0.150 4.590 4.740 0.000 0.000 0.190 190 N C 1.631 177.242 175.510 0.167 0.000 1.024 190 N CA 1.170 54.395 53.050 0.290 0.000 0.853 190 N CB 0.036 38.656 38.487 0.223 0.000 1.008 190 N HN 0.442 nan 8.380 nan 0.000 0.424 191 E N 0.325 120.575 120.200 0.084 0.000 2.031 191 E HA -0.177 4.173 4.350 0.000 0.000 0.193 191 E C 1.820 178.449 176.600 0.048 0.000 0.994 191 E CA 0.681 57.118 56.400 0.061 0.000 0.800 191 E CB -0.718 29.005 29.700 0.038 0.000 0.752 191 E HN 0.417 nan 8.360 nan 0.000 0.447 192 F N 2.084 121.968 119.950 -0.111 0.000 2.069 192 F HA -0.233 4.294 4.527 0.000 0.000 0.298 192 F C 2.141 177.842 175.800 -0.166 0.000 1.113 192 F CA 1.211 59.140 58.000 -0.119 0.000 1.214 192 F CB -0.320 38.609 39.000 -0.119 0.000 0.978 192 F HN -0.093 nan 8.300 nan 0.000 0.474 193 I N 0.753 121.034 120.570 -0.482 0.000 2.179 193 I HA -0.254 3.916 4.170 0.000 0.000 0.242 193 I C 2.728 178.453 176.117 -0.654 0.000 1.088 193 I CA 1.815 62.711 61.300 -0.673 0.000 1.357 193 I CB -1.954 35.719 38.000 -0.544 0.000 1.051 193 I HN 0.382 nan 8.210 nan 0.000 0.409 194 S N 0.663 116.047 115.700 -0.527 0.000 2.474 194 S HA -0.082 4.388 4.470 0.000 0.000 0.235 194 S C 1.400 175.876 174.600 -0.207 0.000 0.997 194 S CA 0.873 58.834 58.200 -0.398 0.000 0.949 194 S CB -0.402 62.792 63.200 -0.010 0.000 0.766 194 S HN 0.444 nan 8.310 nan 0.000 0.517 195 N N 0.769 119.350 118.700 -0.199 0.000 2.236 195 N HA 0.314 5.055 4.740 0.000 0.000 0.196 195 N C -0.279 175.148 175.510 -0.139 0.000 1.114 195 N CA -0.027 52.953 53.050 -0.115 0.000 0.859 195 N CB 0.111 38.574 38.487 -0.041 0.000 0.982 195 N HN 0.441 nan 8.380 nan 0.000 0.493 196 L N 2.941 124.021 121.223 -0.239 0.000 2.499 196 L HA 0.056 4.396 4.340 0.000 0.000 0.273 196 L C -0.683 176.134 176.870 -0.089 0.000 1.195 196 L CA -1.047 53.685 54.840 -0.180 0.000 0.882 196 L CB 0.368 42.310 42.059 -0.195 0.000 1.133 196 L HN -0.073 nan 8.230 nan 0.000 0.483 197 P HA -0.242 nan 4.420 nan 0.000 0.217 197 P C 0.723 178.009 177.300 -0.024 0.000 1.162 197 P CA 1.841 64.921 63.100 -0.033 0.000 0.901 197 P CB 0.084 31.766 31.700 -0.030 0.000 0.793 198 N N -0.806 117.872 118.700 -0.036 0.000 2.084 198 N HA -0.101 4.639 4.740 0.000 0.000 0.190 198 N C 1.907 177.444 175.510 0.044 0.000 1.030 198 N CA 0.654 53.694 53.050 -0.016 0.000 0.849 198 N CB -0.250 38.187 38.487 -0.085 0.000 1.012 198 N HN 0.040 nan 8.380 nan 0.000 0.423 199 I N 1.770 122.355 120.570 0.024 0.000 2.179 199 I HA -0.232 3.938 4.170 0.000 0.000 0.242 199 I C 2.393 178.548 176.117 0.063 0.000 1.088 199 I CA 1.295 62.615 61.300 0.032 0.000 1.357 199 I CB -0.992 36.926 38.000 -0.136 0.000 1.051 199 I HN 0.181 nan 8.210 nan 0.000 0.409 200 K N 1.225 121.623 120.400 -0.004 0.000 2.032 200 K HA -0.271 4.050 4.320 0.000 0.000 0.209 200 K C 1.977 178.599 176.600 0.036 0.000 1.048 200 K CA 2.176 58.466 56.287 0.006 0.000 0.927 200 K CB -0.176 32.313 32.500 -0.017 0.000 0.712 200 K HN 0.190 nan 8.250 nan 0.000 0.441 201 N N -0.087 118.640 118.700 0.044 0.000 2.104 201 N HA -0.246 4.494 4.740 0.000 0.000 0.190 201 N C 1.770 177.323 175.510 0.072 0.000 1.024 201 N CA 1.580 54.657 53.050 0.045 0.000 0.853 201 N CB -0.375 38.137 38.487 0.042 0.000 1.008 201 N HN 0.342 nan 8.380 nan 0.000 0.424 202 Y N 0.863 121.172 120.300 0.015 0.000 2.114 202 Y HA -0.047 4.504 4.550 0.000 0.000 0.284 202 Y C 2.020 177.950 175.900 0.049 0.000 1.143 202 Y CA 1.704 59.828 58.100 0.040 0.000 1.135 202 Y CB -0.483 38.014 38.460 0.061 0.000 0.980 202 Y HN 0.127 nan 8.280 nan 0.000 0.499 203 I N 0.070 120.605 120.570 -0.058 0.000 2.208 203 I HA -0.341 3.829 4.170 0.000 0.000 0.245 203 I C 2.390 178.432 176.117 -0.125 0.000 1.097 203 I CA 1.987 63.221 61.300 -0.110 0.000 1.363 203 I CB -0.872 37.181 38.000 0.088 0.000 1.051 203 I HN 0.399 nan 8.210 nan 0.000 0.413 204 T N -2.181 112.332 114.554 -0.069 0.000 2.962 204 T HA -0.113 4.237 4.350 0.000 0.000 0.270 204 T C 1.407 176.056 174.700 -0.085 0.000 1.088 204 T CA 1.538 63.605 62.100 -0.055 0.000 1.127 204 T CB -0.618 68.235 68.868 -0.026 0.000 0.883 204 T HN 0.474 nan 8.240 nan 0.000 0.493 205 N N 0.972 119.592 118.700 -0.134 0.000 2.349 205 N HA 0.062 4.802 4.740 0.000 0.000 0.180 205 N C 0.804 176.211 175.510 -0.173 0.000 1.024 205 N CA -0.221 52.751 53.050 -0.130 0.000 0.869 205 N CB 0.027 38.454 38.487 -0.101 0.000 1.022 205 N HN 0.511 nan 8.380 nan 0.000 0.433 206 R N 3.122 123.431 120.500 -0.319 0.000 2.697 206 R HA 0.004 4.344 4.340 0.000 0.000 0.265 206 R C -0.258 175.958 176.300 -0.140 0.000 1.009 206 R CA 0.050 55.988 56.100 -0.270 0.000 1.099 206 R CB 0.208 30.242 30.300 -0.444 0.000 0.965 206 R HN 0.099 nan 8.270 nan 0.000 0.428 207 K N 2.042 122.394 120.400 -0.081 0.000 2.138 207 K HA 0.114 4.434 4.320 0.000 0.000 0.251 207 K C -0.697 175.879 176.600 -0.040 0.000 1.015 207 K CA -0.611 55.645 56.287 -0.052 0.000 0.917 207 K CB 0.709 33.188 32.500 -0.035 0.000 1.021 207 K HN 0.584 nan 8.250 nan 0.000 0.485 208 E N 0.892 121.071 120.200 -0.035 0.000 2.223 208 E HA 0.111 4.461 4.350 0.000 0.000 0.282 208 E C -0.920 175.658 176.600 -0.036 0.000 1.046 208 E CA -0.302 56.080 56.400 -0.030 0.000 0.857 208 E CB 1.353 31.034 29.700 -0.032 0.000 1.055 208 E HN 0.419 nan 8.360 nan 0.000 0.409 209 S N 1.659 117.345 115.700 -0.025 0.000 2.502 209 S HA 0.103 4.573 4.470 0.000 0.000 0.304 209 S C 1.205 175.763 174.600 -0.071 0.000 1.097 209 S CA -0.817 57.358 58.200 -0.042 0.000 1.045 209 S CB 1.672 64.883 63.200 0.018 0.000 1.019 209 S HN 0.501 nan 8.310 nan 0.000 0.481 210 V N 0.697 120.487 119.914 -0.206 0.000 2.626 210 V HA 0.064 4.184 4.120 0.000 0.000 0.252 210 V C 0.192 176.213 176.094 -0.121 0.000 1.067 210 V CA 1.019 63.151 62.300 -0.280 0.000 1.081 210 V CB -1.136 30.340 31.823 -0.578 0.000 0.686 210 V HN 0.800 nan 8.190 nan 0.000 0.468 211 Y N 0.000 120.296 120.300 -0.007 0.000 2.660 211 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 211 Y CA 0.000 58.094 58.100 -0.009 0.000 1.940 211 Y CB 0.000 38.430 38.460 -0.050 0.000 1.050 211 Y HN 0.000 nan 8.280 nan 0.000 0.758