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 1yj2_1_A DATA FIRST_RESID 4 DATA SEQUENCE GEELFTGVVP ILVELDGDVN GHKFSVSGEG EGDATYGKLT LKFICTTGKL DATA SEQUENCE PVPWPTLVTT FXXXVQCFSR YPDHMKQHDF FKSAMPEGYV QERTISFKDD DATA SEQUENCE GNYKTRAEVK FEGDTLVNRI ELKGIDFKED GNILGHKLEY NYNSGNVYIT DATA SEQUENCE ADKQKNGIKA NFKIRHNIED GSVQLADHYQ QNTPIGDGPV LLPDNHYLST DATA SEQUENCE QSALSKDPNE KRDHMVLLEF VTAAGI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 4 G C 0.000 175.002 174.900 0.170 0.000 0.946 4 G CA 0.000 45.137 45.100 0.062 0.000 0.502 5 E N 1.342 121.605 120.200 0.105 0.000 2.268 5 E HA -0.032 4.317 4.350 -0.002 0.000 0.195 5 E C 1.610 178.315 176.600 0.175 0.000 0.995 5 E CA 1.418 57.909 56.400 0.151 0.000 0.836 5 E CB -0.278 29.436 29.700 0.024 0.000 0.763 5 E HN 0.598 nan 8.360 nan 0.000 0.491 6 E N 0.849 121.095 120.200 0.077 0.000 2.265 6 E HA -0.123 4.226 4.350 -0.002 0.000 0.196 6 E C 1.927 178.518 176.600 -0.014 0.000 0.996 6 E CA 0.865 57.279 56.400 0.024 0.000 0.832 6 E CB -0.105 29.584 29.700 -0.019 0.000 0.756 6 E HN 0.411 nan 8.360 nan 0.000 0.491 7 L N -0.502 120.692 121.223 -0.048 0.000 2.552 7 L HA 0.009 4.348 4.340 -0.002 0.000 0.227 7 L C 0.959 177.590 176.870 -0.399 0.000 1.146 7 L CA 0.408 55.056 54.840 -0.320 0.000 0.858 7 L CB 0.112 41.821 42.059 -0.584 0.000 0.969 7 L HN 0.099 nan 8.230 nan 0.000 0.451 8 F N -1.398 118.580 119.950 0.046 0.000 2.683 8 F HA 0.052 4.579 4.527 0.000 0.000 0.306 8 F C 2.153 178.005 175.800 0.086 0.000 1.102 8 F CA 0.072 58.127 58.000 0.092 0.000 1.244 8 F CB 0.030 39.048 39.000 0.029 0.000 1.029 8 F HN -0.015 nan 8.300 nan 0.000 0.545 9 T N -2.730 111.917 114.554 0.154 0.000 3.085 9 T HA 0.259 4.608 4.350 -0.002 0.000 0.263 9 T C 1.154 175.918 174.700 0.106 0.000 1.127 9 T CA 0.678 62.843 62.100 0.108 0.000 1.103 9 T CB -0.133 68.769 68.868 0.058 0.000 0.921 9 T HN 0.179 nan 8.240 nan 0.000 0.510 10 G N 0.445 109.315 108.800 0.117 0.000 3.175 10 G HA2 0.568 4.526 3.960 -0.002 0.000 0.255 10 G HA3 0.568 4.526 3.960 -0.002 0.000 0.255 10 G C -1.068 173.930 174.900 0.163 0.000 1.352 10 G CA -0.809 44.363 45.100 0.120 0.000 1.037 10 G HN 0.200 nan 8.290 nan 0.000 0.556 11 V N 0.108 120.102 119.914 0.132 0.000 2.572 11 V HA 0.337 4.456 4.120 -0.002 0.000 0.291 11 V C -0.036 176.125 176.094 0.113 0.000 1.039 11 V CA -0.155 62.217 62.300 0.119 0.000 1.055 11 V CB 1.007 32.871 31.823 0.068 0.000 0.969 11 V HN 0.373 nan 8.190 nan 0.000 0.482 12 V N 7.698 127.698 119.914 0.143 0.000 2.487 12 V HA 0.404 4.523 4.120 -0.002 0.000 0.298 12 V C -2.301 173.828 176.094 0.058 0.000 1.028 12 V CA -1.941 60.459 62.300 0.167 0.000 0.860 12 V CB 2.066 34.115 31.823 0.377 0.000 0.991 12 V HN 0.739 nan 8.190 nan 0.000 0.427 13 P HA 0.411 nan 4.420 nan 0.000 0.271 13 P C -0.845 176.437 177.300 -0.030 0.000 1.218 13 P CA 0.019 63.106 63.100 -0.023 0.000 0.780 13 P CB 0.822 32.517 31.700 -0.008 0.000 0.901 14 I N 2.420 122.939 120.570 -0.086 0.000 2.545 14 I HA 0.401 4.570 4.170 -0.002 0.000 0.292 14 I C -0.229 175.842 176.117 -0.077 0.000 1.040 14 I CA -0.858 60.397 61.300 -0.076 0.000 1.068 14 I CB 1.748 39.667 38.000 -0.135 0.000 1.251 14 I HN 0.043 nan 8.210 nan 0.000 0.424 15 L N 6.171 127.370 121.223 -0.041 0.000 2.365 15 L HA 0.696 5.034 4.340 -0.002 0.000 0.273 15 L C -0.925 175.953 176.870 0.014 0.000 1.000 15 L CA -0.982 53.839 54.840 -0.032 0.000 0.819 15 L CB 2.237 44.285 42.059 -0.019 0.000 1.284 15 L HN 0.235 nan 8.230 nan 0.000 0.418 16 V N 1.988 121.922 119.914 0.033 0.000 2.540 16 V HA 0.516 4.634 4.120 -0.002 0.000 0.302 16 V C -0.575 175.589 176.094 0.118 0.000 1.035 16 V CA -0.630 61.745 62.300 0.125 0.000 0.873 16 V CB 2.078 34.056 31.823 0.259 0.000 0.992 16 V HN 0.645 nan 8.190 nan 0.000 0.428 17 E N 4.264 124.541 120.200 0.129 0.000 2.246 17 E HA 0.575 4.923 4.350 -0.002 0.000 0.266 17 E C -1.370 175.312 176.600 0.137 0.000 0.880 17 E CA -0.480 55.988 56.400 0.113 0.000 0.762 17 E CB 3.183 32.924 29.700 0.068 0.000 1.180 17 E HN 0.618 nan 8.360 nan 0.000 0.416 18 L N 2.253 123.569 121.223 0.154 0.000 2.408 18 L HA 0.522 4.861 4.340 -0.002 0.000 0.268 18 L C -1.353 175.520 176.870 0.005 0.000 0.986 18 L CA -0.581 54.333 54.840 0.123 0.000 0.820 18 L CB 1.755 43.976 42.059 0.271 0.000 1.303 18 L HN 0.231 nan 8.230 nan 0.000 0.411 19 D N 3.511 123.858 120.400 -0.088 0.000 2.391 19 D HA 0.651 5.290 4.640 -0.002 0.000 0.245 19 D C -0.428 175.643 176.300 -0.383 0.000 1.069 19 D CA -0.027 53.852 54.000 -0.202 0.000 0.831 19 D CB 2.235 42.960 40.800 -0.124 0.000 1.204 19 D HN 0.742 nan 8.370 nan 0.000 0.503 20 G N 0.622 108.962 108.800 -0.767 0.000 2.519 20 G HA2 0.485 4.443 3.960 -0.002 0.000 0.307 20 G HA3 0.485 4.443 3.960 -0.002 0.000 0.307 20 G C -1.433 173.041 174.900 -0.710 0.000 1.266 20 G CA -0.496 43.971 45.100 -1.054 0.000 0.970 20 G HN 0.280 nan 8.290 nan 0.000 0.481 21 D N 0.747 120.959 120.400 -0.313 0.000 2.602 21 D HA 0.392 5.031 4.640 -0.002 0.000 0.245 21 D C -1.226 175.128 176.300 0.090 0.000 1.325 21 D CA -0.266 53.706 54.000 -0.046 0.000 0.952 21 D CB 2.010 42.789 40.800 -0.034 0.000 1.317 21 D HN 0.153 nan 8.370 nan 0.000 0.577 22 V N 4.733 124.782 119.914 0.225 0.000 2.376 22 V HA 0.289 4.407 4.120 -0.002 0.000 0.287 22 V C 0.290 176.519 176.094 0.225 0.000 1.015 22 V CA -0.768 61.653 62.300 0.201 0.000 0.834 22 V CB 1.056 32.921 31.823 0.070 0.000 1.001 22 V HN 0.676 nan 8.190 nan 0.000 0.428 23 N N 4.047 122.875 118.700 0.213 0.000 2.725 23 N HA -0.215 4.523 4.740 -0.002 0.000 0.249 23 N C 1.181 176.690 175.510 -0.003 0.000 1.103 23 N CA 1.872 55.014 53.050 0.153 0.000 0.707 23 N CB -1.063 37.555 38.487 0.217 0.000 1.043 23 N HN 1.448 nan 8.380 nan 0.000 0.553 24 G N -1.922 106.879 108.800 0.002 0.000 2.176 24 G HA2 -0.331 3.627 3.960 -0.002 0.000 0.253 24 G HA3 -0.331 3.627 3.960 -0.002 0.000 0.253 24 G C -0.258 174.575 174.900 -0.111 0.000 0.979 24 G CA 0.369 45.425 45.100 -0.074 0.000 0.641 24 G HN 0.675 nan 8.290 nan 0.000 0.530 25 H N 1.448 120.558 119.070 0.067 0.000 2.864 25 H HA 0.334 4.888 4.556 -0.002 0.000 0.281 25 H C 0.440 175.874 175.328 0.177 0.000 1.093 25 H CA 0.261 56.362 56.048 0.089 0.000 1.453 25 H CB 0.587 30.380 29.762 0.051 0.000 1.462 25 H HN 0.325 nan 8.280 nan 0.000 0.480 26 K N 4.152 124.688 120.400 0.226 0.000 2.183 26 K HA 0.378 4.697 4.320 -0.002 0.000 0.274 26 K C -0.502 176.240 176.600 0.237 0.000 1.009 26 K CA -0.469 55.900 56.287 0.137 0.000 0.888 26 K CB 1.151 33.678 32.500 0.045 0.000 1.078 26 K HN 0.400 nan 8.250 nan 0.000 0.459 27 F N -2.047 117.901 119.950 -0.004 0.000 2.713 27 F HA 0.602 5.128 4.527 -0.002 0.000 0.311 27 F C -1.119 174.683 175.800 0.003 0.000 1.141 27 F CA -0.975 57.020 58.000 -0.009 0.000 0.939 27 F CB 1.439 40.410 39.000 -0.049 0.000 1.325 27 F HN 0.235 nan 8.300 nan 0.000 0.453 28 S N 0.867 116.641 115.700 0.124 0.000 2.541 28 S HA 0.839 5.308 4.470 -0.002 0.000 0.280 28 S C -1.506 173.227 174.600 0.222 0.000 1.112 28 S CA -0.776 57.477 58.200 0.090 0.000 0.925 28 S CB 2.108 65.341 63.200 0.055 0.000 1.067 28 S HN 0.666 nan 8.310 nan 0.000 0.479 29 V N 1.945 121.997 119.914 0.230 0.000 2.638 29 V HA 0.646 4.765 4.120 -0.002 0.000 0.306 29 V C -0.606 175.602 176.094 0.189 0.000 1.052 29 V CA -0.583 61.883 62.300 0.277 0.000 0.885 29 V CB 2.181 34.240 31.823 0.394 0.000 0.999 29 V HN 0.876 nan 8.190 nan 0.000 0.424 30 S N 2.143 117.940 115.700 0.162 0.000 2.500 30 S HA 0.863 5.332 4.470 -0.002 0.000 0.301 30 S C 0.112 174.745 174.600 0.055 0.000 1.092 30 S CA -0.521 57.736 58.200 0.094 0.000 1.030 30 S CB 1.906 65.140 63.200 0.057 0.000 1.031 30 S HN 1.145 nan 8.310 nan 0.000 0.483 31 G N 1.462 110.254 108.800 -0.013 0.000 2.571 31 G HA2 0.708 4.667 3.960 -0.002 0.000 0.304 31 G HA3 0.708 4.667 3.960 -0.002 0.000 0.304 31 G C -1.514 173.237 174.900 -0.248 0.000 1.314 31 G CA -0.691 44.256 45.100 -0.256 0.000 0.975 31 G HN 0.589 nan 8.290 nan 0.000 0.485 32 E N -0.379 119.622 120.200 -0.333 0.000 2.340 32 E HA 0.720 5.069 4.350 -0.002 0.000 0.273 32 E C 0.020 176.442 176.600 -0.297 0.000 0.891 32 E CA -0.744 55.510 56.400 -0.243 0.000 0.757 32 E CB 2.728 32.327 29.700 -0.167 0.000 1.231 32 E HN 0.925 nan 8.360 nan 0.000 0.439 33 G N 1.362 110.022 108.800 -0.233 0.000 2.441 33 G HA2 0.320 4.279 3.960 -0.002 0.000 0.225 33 G HA3 0.320 4.279 3.960 -0.002 0.000 0.225 33 G C -1.633 173.145 174.900 -0.204 0.000 1.200 33 G CA -0.474 44.488 45.100 -0.229 0.000 0.947 33 G HN 0.611 nan 8.290 nan 0.000 0.484 34 E N -1.423 118.633 120.200 -0.241 0.000 2.423 34 E HA 0.614 4.963 4.350 -0.002 0.000 0.280 34 E C -0.612 175.752 176.600 -0.393 0.000 1.030 34 E CA -0.797 55.449 56.400 -0.256 0.000 0.812 34 E CB 1.660 31.270 29.700 -0.150 0.000 1.313 34 E HN 1.359 nan 8.360 nan 0.000 0.456 35 G N 0.339 108.812 108.800 -0.546 0.000 2.571 35 G HA2 0.501 4.459 3.960 -0.002 0.000 0.304 35 G HA3 0.501 4.459 3.960 -0.002 0.000 0.304 35 G C -1.642 173.170 174.900 -0.147 0.000 1.314 35 G CA -0.477 44.160 45.100 -0.771 0.000 0.975 35 G HN 0.420 nan 8.290 nan 0.000 0.485 36 D N 0.989 121.441 120.400 0.087 0.000 2.363 36 D HA 0.447 5.086 4.640 -0.002 0.000 0.258 36 D C 1.118 177.622 176.300 0.340 0.000 1.259 36 D CA -0.057 54.112 54.000 0.281 0.000 0.921 36 D CB 1.271 42.242 40.800 0.286 0.000 1.201 36 D HN 0.390 nan 8.370 nan 0.000 0.524 37 A N 1.889 124.966 122.820 0.428 0.000 2.019 37 A HA -0.116 4.202 4.320 -0.002 0.000 0.219 37 A C 1.982 179.640 177.584 0.123 0.000 1.164 37 A CA 1.482 53.705 52.037 0.310 0.000 0.644 37 A CB -0.324 18.833 19.000 0.263 0.000 0.805 37 A HN 0.509 nan 8.150 nan 0.000 0.449 38 T N -1.132 113.426 114.554 0.007 0.000 2.822 38 T HA -0.171 4.177 4.350 -0.002 0.000 0.270 38 T C 0.801 175.192 174.700 -0.514 0.000 1.064 38 T CA 1.819 63.727 62.100 -0.320 0.000 1.131 38 T CB -0.407 68.133 68.868 -0.547 0.000 0.858 38 T HN 0.704 nan 8.240 nan 0.000 0.483 39 Y N -0.523 119.869 120.300 0.153 0.000 2.612 39 Y HA 0.469 5.018 4.550 -0.003 0.000 0.250 39 Y C 1.600 177.641 175.900 0.235 0.000 1.175 39 Y CA -0.778 57.428 58.100 0.176 0.000 1.205 39 Y CB -0.013 38.565 38.460 0.196 0.000 1.201 39 Y HN 0.170 nan 8.280 nan 0.000 0.532 40 G N 1.509 110.466 108.800 0.261 0.000 2.283 40 G HA2 -0.355 3.603 3.960 -0.002 0.000 0.280 40 G HA3 -0.355 3.603 3.960 -0.002 0.000 0.280 40 G C 0.154 175.165 174.900 0.185 0.000 1.029 40 G CA 0.549 45.782 45.100 0.221 0.000 0.840 40 G HN 0.377 nan 8.290 nan 0.000 0.505 41 K N -0.236 120.249 120.400 0.141 0.000 2.244 41 K HA 0.726 5.045 4.320 -0.002 0.000 0.260 41 K C -0.131 176.345 176.600 -0.208 0.000 0.951 41 K CA -0.922 55.276 56.287 -0.148 0.000 0.826 41 K CB 0.696 33.182 32.500 -0.023 0.000 1.108 41 K HN 0.155 nan 8.250 nan 0.000 0.433 42 L N 3.272 124.292 121.223 -0.338 0.000 2.365 42 L HA 0.465 4.804 4.340 -0.002 0.000 0.273 42 L C -0.539 176.152 176.870 -0.298 0.000 1.000 42 L CA -0.865 53.794 54.840 -0.303 0.000 0.819 42 L CB 2.275 44.206 42.059 -0.213 0.000 1.284 42 L HN 0.767 nan 8.230 nan 0.000 0.418 43 T N 1.469 115.864 114.554 -0.266 0.000 2.840 43 T HA 0.772 5.121 4.350 -0.002 0.000 0.287 43 T C -0.725 173.825 174.700 -0.250 0.000 0.991 43 T CA -0.635 61.330 62.100 -0.225 0.000 0.964 43 T CB 1.243 69.998 68.868 -0.188 0.000 0.954 43 T HN 0.340 nan 8.240 nan 0.000 0.438 44 L N 2.107 123.166 121.223 -0.273 0.000 2.445 44 L HA 0.646 4.984 4.340 -0.002 0.000 0.262 44 L C -0.583 175.955 176.870 -0.553 0.000 0.974 44 L CA -0.992 53.565 54.840 -0.471 0.000 0.822 44 L CB 2.879 44.577 42.059 -0.601 0.000 1.339 44 L HN 0.641 nan 8.230 nan 0.000 0.409 45 K N 2.434 122.458 120.400 -0.626 0.000 2.413 45 K HA 0.620 4.939 4.320 -0.002 0.000 0.257 45 K C -1.748 174.488 176.600 -0.608 0.000 0.946 45 K CA -0.390 55.615 56.287 -0.470 0.000 0.823 45 K CB 1.177 33.529 32.500 -0.248 0.000 1.109 45 K HN 0.312 nan 8.250 nan 0.000 0.427 46 F N 4.728 124.559 119.950 -0.199 0.000 2.469 46 F HA 0.507 5.033 4.527 -0.002 0.000 0.332 46 F C 0.046 175.791 175.800 -0.092 0.000 1.103 46 F CA -0.892 56.981 58.000 -0.211 0.000 0.979 46 F CB 1.402 40.195 39.000 -0.346 0.000 1.137 46 F HN 0.227 nan 8.300 nan 0.000 0.463 47 I N 2.614 123.317 120.570 0.223 0.000 2.465 47 I HA 0.251 4.419 4.170 -0.002 0.000 0.291 47 I C -0.802 175.548 176.117 0.388 0.000 1.014 47 I CA -0.761 60.698 61.300 0.267 0.000 1.093 47 I CB 1.809 39.883 38.000 0.123 0.000 1.267 47 I HN 0.596 nan 8.210 nan 0.000 0.431 48 C N 5.218 124.813 119.300 0.491 0.000 2.464 48 C HA 0.253 4.712 4.460 -0.002 0.000 0.370 48 C C 1.751 176.875 174.990 0.222 0.000 1.267 48 C CA -0.045 59.186 59.018 0.355 0.000 1.781 48 C CB -0.620 27.287 27.740 0.279 0.000 2.431 48 C HN 0.968 nan 8.230 nan 0.000 0.556 49 T N 0.741 115.403 114.554 0.179 0.000 3.107 49 T HA -0.011 4.338 4.350 -0.002 0.000 0.249 49 T C 1.178 175.940 174.700 0.103 0.000 1.096 49 T CA 0.972 63.145 62.100 0.122 0.000 1.012 49 T CB -0.329 68.597 68.868 0.097 0.000 0.977 49 T HN 0.847 nan 8.240 nan 0.000 0.527 50 T N -2.314 112.312 114.554 0.120 0.000 3.069 50 T HA 0.625 4.974 4.350 -0.002 0.000 0.252 50 T C 1.256 176.006 174.700 0.084 0.000 1.053 50 T CA 0.222 62.381 62.100 0.099 0.000 0.964 50 T CB 0.291 69.230 68.868 0.119 0.000 1.005 50 T HN 0.788 nan 8.240 nan 0.000 0.532 51 G N 1.281 110.132 108.800 0.086 0.000 2.204 51 G HA2 0.103 4.062 3.960 -0.002 0.000 0.153 51 G HA3 0.103 4.062 3.960 -0.002 0.000 0.153 51 G C -1.453 173.481 174.900 0.056 0.000 1.295 51 G CA -0.780 44.358 45.100 0.063 0.000 1.257 51 G HN 0.433 nan 8.290 nan 0.000 0.495 52 K N 0.360 120.767 120.400 0.011 0.000 2.298 52 K HA 0.651 4.970 4.320 -0.002 0.000 0.280 52 K C 0.052 176.580 176.600 -0.119 0.000 1.032 52 K CA -0.480 55.785 56.287 -0.037 0.000 0.958 52 K CB 1.017 33.474 32.500 -0.072 0.000 0.978 52 K HN 0.606 nan 8.250 nan 0.000 0.472 53 L N 7.365 128.461 121.223 -0.211 0.000 2.410 53 L HA 0.263 4.602 4.340 -0.002 0.000 0.273 53 L C -1.699 174.899 176.870 -0.454 0.000 1.144 53 L CA -0.913 53.634 54.840 -0.488 0.000 0.863 53 L CB 0.801 42.342 42.059 -0.863 0.000 1.140 53 L HN 0.695 nan 8.230 nan 0.000 0.463 54 P HA 0.036 nan 4.420 nan 0.000 0.255 54 P C -0.448 176.555 177.300 -0.494 0.000 1.248 54 P CA 0.345 63.174 63.100 -0.452 0.000 0.807 54 P CB 0.153 31.544 31.700 -0.515 0.000 1.150 55 V N -4.598 114.954 119.914 -0.602 0.000 3.001 55 V HA 0.714 4.833 4.120 -0.002 0.000 0.314 55 V C -3.167 172.659 176.094 -0.446 0.000 1.099 55 V CA -3.391 58.538 62.300 -0.617 0.000 0.989 55 V CB 1.452 32.936 31.823 -0.565 0.000 1.040 55 V HN -0.334 nan 8.190 nan 0.000 0.434 56 P HA 0.192 nan 4.420 nan 0.000 0.271 56 P C -0.084 177.167 177.300 -0.081 0.000 1.216 56 P CA 0.213 63.246 63.100 -0.111 0.000 0.771 56 P CB 0.374 32.020 31.700 -0.089 0.000 0.864 57 W N 4.591 125.942 121.300 0.086 0.000 2.304 57 W HA -0.178 4.481 4.660 -0.003 0.000 0.315 57 W C -0.636 175.943 176.519 0.100 0.000 1.233 57 W CA 1.637 59.064 57.345 0.136 0.000 1.261 57 W CB -2.509 27.129 29.460 0.297 0.000 1.150 57 W HN 0.544 nan 8.180 nan 0.000 0.494 58 P HA -0.177 nan 4.420 nan 0.000 0.219 58 P C 1.554 178.993 177.300 0.232 0.000 1.146 58 P CA 2.665 65.941 63.100 0.293 0.000 0.808 58 P CB -0.551 31.281 31.700 0.220 0.000 0.779 59 T N -3.701 110.851 114.554 -0.003 0.000 3.051 59 T HA -0.028 4.320 4.350 -0.002 0.000 0.269 59 T C 1.418 176.309 174.700 0.318 0.000 1.127 59 T CA 0.856 63.021 62.100 0.109 0.000 1.107 59 T CB -0.937 67.965 68.868 0.056 0.000 0.898 59 T HN 0.094 nan 8.240 nan 0.000 0.517 60 L N 0.244 121.523 121.223 0.092 0.000 2.640 60 L HA 0.276 4.615 4.340 -0.002 0.000 0.230 60 L C 2.369 179.034 176.870 -0.340 0.000 1.123 60 L CA -0.170 54.520 54.840 -0.251 0.000 0.900 60 L CB 0.002 41.628 42.059 -0.722 0.000 1.146 60 L HN 0.098 nan 8.230 nan 0.000 0.484 61 V N 0.579 120.514 119.914 0.035 0.000 2.287 61 V HA -0.320 3.799 4.120 -0.002 0.000 0.248 61 V C 2.764 178.898 176.094 0.066 0.000 1.053 61 V CA 2.773 65.094 62.300 0.035 0.000 1.027 61 V CB -0.935 30.830 31.823 -0.096 0.000 0.646 61 V HN 0.672 nan 8.190 nan 0.000 0.447 62 T N -3.235 111.444 114.554 0.208 0.000 2.867 62 T HA -0.189 4.160 4.350 -0.002 0.000 0.268 62 T C 1.762 176.586 174.700 0.206 0.000 1.057 62 T CA 1.852 64.105 62.100 0.256 0.000 1.136 62 T CB -0.636 68.511 68.868 0.465 0.000 0.874 62 T HN 0.458 nan 8.240 nan 0.000 0.466 63 T N 1.329 115.944 114.554 0.101 0.000 2.777 63 T HA 0.184 4.533 4.350 -0.002 0.000 0.266 63 T C 0.674 175.424 174.700 0.083 0.000 1.040 63 T CA 0.589 62.713 62.100 0.041 0.000 1.141 63 T CB -0.496 68.303 68.868 -0.115 0.000 0.868 63 T HN 0.439 nan 8.240 nan 0.000 0.444 69 Q N 0.353 120.100 119.800 -0.088 0.000 2.515 69 Q HA -0.032 4.307 4.340 -0.002 0.000 0.212 69 Q C 2.044 177.718 176.000 -0.544 0.000 0.970 69 Q CA 1.525 57.026 55.803 -0.502 0.000 0.941 69 Q CB 0.086 28.154 28.738 -1.116 0.000 0.998 69 Q HN 1.118 nan 8.270 nan 0.000 0.518 70 C N -1.446 117.681 119.300 -0.289 0.000 2.437 70 C HA -0.007 4.452 4.460 -0.002 0.000 0.283 70 C C 1.644 176.200 174.990 -0.724 0.000 1.424 70 C CA -0.235 58.504 59.018 -0.465 0.000 1.782 70 C CB -1.317 26.075 27.740 -0.580 0.000 1.833 70 C HN 0.268 nan 8.230 nan 0.000 0.532 71 F N 2.185 122.053 119.950 -0.136 0.000 2.797 71 F HA 0.199 4.724 4.527 -0.004 0.000 0.302 71 F C 1.565 177.352 175.800 -0.022 0.000 1.130 71 F CA -0.016 57.961 58.000 -0.037 0.000 1.387 71 F CB -0.563 38.457 39.000 0.033 0.000 1.107 71 F HN 0.031 nan 8.300 nan 0.000 0.577 72 S N 0.899 116.636 115.700 0.061 0.000 2.568 72 S HA 0.060 4.529 4.470 -0.002 0.000 0.282 72 S C 0.532 175.199 174.600 0.111 0.000 1.338 72 S CA -0.538 57.700 58.200 0.064 0.000 1.045 72 S CB 0.517 63.739 63.200 0.037 0.000 0.873 72 S HN 0.272 nan 8.310 nan 0.000 0.516 73 R N 1.958 122.487 120.500 0.049 0.000 2.210 73 R HA 0.175 4.513 4.340 -0.002 0.000 0.338 73 R C -1.549 174.723 176.300 -0.047 0.000 1.062 73 R CA -0.205 55.922 56.100 0.044 0.000 0.902 73 R CB 0.116 30.436 30.300 0.034 0.000 1.050 73 R HN 0.575 nan 8.270 nan 0.000 0.461 74 Y N 6.613 126.883 120.300 -0.050 0.000 2.404 74 Y HA 0.275 4.824 4.550 -0.002 0.000 0.344 74 Y C -1.760 174.072 175.900 -0.115 0.000 0.970 74 Y CA -2.298 55.749 58.100 -0.089 0.000 1.180 74 Y CB 1.200 39.610 38.460 -0.082 0.000 1.138 74 Y HN 0.590 nan 8.280 nan 0.000 0.510 75 P HA -0.076 nan 4.420 nan 0.000 0.268 75 P C 0.519 177.757 177.300 -0.104 0.000 1.208 75 P CA 0.274 63.315 63.100 -0.098 0.000 0.777 75 P CB 0.870 32.472 31.700 -0.165 0.000 0.875 76 D N 1.217 121.611 120.400 -0.010 0.000 2.149 76 D HA -0.270 4.369 4.640 -0.002 0.000 0.194 76 D C 1.516 177.821 176.300 0.008 0.000 1.001 76 D CA 1.410 55.417 54.000 0.012 0.000 0.849 76 D CB -0.201 40.629 40.800 0.049 0.000 0.939 76 D HN 0.569 nan 8.370 nan 0.000 0.449 77 H N -0.811 118.279 119.070 0.032 0.000 2.546 77 H HA 0.022 4.577 4.556 -0.002 0.000 0.277 77 H C 1.169 176.542 175.328 0.074 0.000 1.004 77 H CA 0.610 56.681 56.048 0.038 0.000 1.231 77 H CB -0.282 29.497 29.762 0.028 0.000 1.382 77 H HN 0.334 nan 8.280 nan 0.000 0.580 78 M N 1.260 120.658 119.600 -0.336 0.000 2.347 78 M HA 0.108 4.587 4.480 -0.002 0.000 0.302 78 M C 1.787 178.125 176.300 0.063 0.000 1.051 78 M CA -0.106 55.160 55.300 -0.058 0.000 0.988 78 M CB 0.637 33.114 32.600 -0.204 0.000 1.475 78 M HN 0.184 nan 8.290 nan 0.000 0.530 79 K N 0.879 121.265 120.400 -0.024 0.000 2.211 79 K HA -0.167 4.151 4.320 -0.002 0.000 0.204 79 K C 1.615 178.112 176.600 -0.172 0.000 1.047 79 K CA 1.237 57.482 56.287 -0.069 0.000 0.935 79 K CB -0.294 32.171 32.500 -0.057 0.000 0.728 79 K HN 0.394 nan 8.250 nan 0.000 0.452 80 Q N 0.607 120.267 119.800 -0.232 0.000 2.515 80 Q HA -0.125 4.214 4.340 -0.002 0.000 0.212 80 Q C 0.358 176.050 176.000 -0.512 0.000 0.970 80 Q CA 1.085 56.673 55.803 -0.359 0.000 0.941 80 Q CB -0.205 28.298 28.738 -0.392 0.000 0.998 80 Q HN 0.608 nan 8.270 nan 0.000 0.518 81 H N 0.114 119.085 119.070 -0.165 0.000 2.594 81 H HA 0.187 4.742 4.556 -0.002 0.000 0.279 81 H C -0.457 174.668 175.328 -0.338 0.000 1.042 81 H CA -0.224 55.712 56.048 -0.186 0.000 1.177 81 H CB 0.671 30.293 29.762 -0.234 0.000 1.524 81 H HN 0.222 nan 8.280 nan 0.000 0.537 82 D N 1.013 121.109 120.400 -0.506 0.000 2.483 82 D HA -0.053 4.586 4.640 -0.002 0.000 0.220 82 D C 1.032 177.089 176.300 -0.406 0.000 1.173 82 D CA -0.470 53.013 54.000 -0.862 0.000 0.964 82 D CB -0.291 39.908 40.800 -1.001 0.000 1.046 82 D HN 0.069 nan 8.370 nan 0.000 0.517 83 F N 3.564 123.236 119.950 -0.464 0.000 2.095 83 F HA -0.184 4.342 4.527 -0.001 0.000 0.298 83 F C 1.239 176.822 175.800 -0.362 0.000 1.104 83 F CA 1.500 59.232 58.000 -0.447 0.000 1.232 83 F CB -0.260 38.352 39.000 -0.645 0.000 0.987 83 F HN 0.235 nan 8.300 nan 0.000 0.475 84 F N 1.007 120.826 119.950 -0.219 0.000 2.095 84 F HA -0.148 4.378 4.527 -0.003 0.000 0.298 84 F C 2.379 178.040 175.800 -0.233 0.000 1.104 84 F CA 1.779 59.642 58.000 -0.228 0.000 1.232 84 F CB -1.052 37.912 39.000 -0.061 0.000 0.987 84 F HN -0.128 nan 8.300 nan 0.000 0.475 85 K N 0.165 120.471 120.400 -0.156 0.000 2.217 85 K HA -0.090 4.229 4.320 -0.002 0.000 0.202 85 K C 2.223 178.769 176.600 -0.090 0.000 1.051 85 K CA 1.326 57.494 56.287 -0.198 0.000 0.952 85 K CB -0.356 31.948 32.500 -0.326 0.000 0.736 85 K HN 0.319 nan 8.250 nan 0.000 0.453 86 S N 0.708 116.274 115.700 -0.224 0.000 2.447 86 S HA -0.042 4.426 4.470 -0.002 0.000 0.233 86 S C 2.053 176.536 174.600 -0.195 0.000 1.006 86 S CA 0.802 58.881 58.200 -0.202 0.000 0.957 86 S CB -0.031 63.023 63.200 -0.242 0.000 0.773 86 S HN 0.252 nan 8.310 nan 0.000 0.507 87 A N 1.011 123.665 122.820 -0.277 0.000 2.208 87 A HA 0.395 4.714 4.320 -0.002 0.000 0.209 87 A C 1.003 178.587 177.584 -0.000 0.000 1.161 87 A CA 0.213 52.142 52.037 -0.180 0.000 0.782 87 A CB -0.323 18.525 19.000 -0.254 0.000 0.816 87 A HN 0.488 nan 8.150 nan 0.000 0.477 88 M N -0.056 119.589 119.600 0.075 0.000 2.288 88 M HA 0.240 4.719 4.480 -0.002 0.000 0.334 88 M C -1.724 174.630 176.300 0.090 0.000 1.150 88 M CA -2.458 52.955 55.300 0.188 0.000 1.118 88 M CB 0.473 33.340 32.600 0.444 0.000 1.501 88 M HN -0.037 nan 8.290 nan 0.000 0.462 89 P HA 0.020 nan 4.420 nan 0.000 0.240 89 P C 0.446 177.841 177.300 0.158 0.000 1.190 89 P CA 0.859 64.061 63.100 0.169 0.000 0.781 89 P CB 0.360 32.046 31.700 -0.024 0.000 0.931 90 E N 0.573 120.821 120.200 0.080 0.000 2.160 90 E HA 0.105 4.454 4.350 -0.002 0.000 0.195 90 E C 1.374 178.007 176.600 0.055 0.000 0.991 90 E CA 1.446 57.882 56.400 0.060 0.000 0.810 90 E CB -0.772 28.953 29.700 0.042 0.000 0.742 90 E HN 0.366 nan 8.360 nan 0.000 0.466 91 G N -0.910 107.922 108.800 0.053 0.000 2.631 91 G HA2 -0.063 3.895 3.960 -0.002 0.000 0.504 91 G HA3 -0.063 3.895 3.960 -0.002 0.000 0.504 91 G C -1.115 173.824 174.900 0.066 0.000 1.306 91 G CA -0.544 44.546 45.100 -0.017 0.000 0.897 91 G HN 0.253 nan 8.290 nan 0.000 0.520 92 Y N -3.005 117.359 120.300 0.107 0.000 2.581 92 Y HA 0.767 5.317 4.550 -0.001 0.000 0.345 92 Y C -0.066 175.924 175.900 0.150 0.000 1.036 92 Y CA -1.663 56.533 58.100 0.159 0.000 1.042 92 Y CB 1.150 39.777 38.460 0.278 0.000 1.289 92 Y HN 0.695 nan 8.280 nan 0.000 0.471 93 V N 2.765 122.893 119.914 0.358 0.000 2.465 93 V HA 0.330 4.449 4.120 -0.002 0.000 0.279 93 V C -0.390 175.904 176.094 0.334 0.000 1.045 93 V CA -0.445 62.011 62.300 0.260 0.000 0.938 93 V CB 1.155 33.076 31.823 0.163 0.000 0.986 93 V HN 0.850 nan 8.190 nan 0.000 0.467 94 Q N 3.824 123.807 119.800 0.305 0.000 2.331 94 Q HA 0.525 4.864 4.340 -0.002 0.000 0.267 94 Q C -0.975 175.114 176.000 0.149 0.000 1.006 94 Q CA -0.522 55.440 55.803 0.264 0.000 0.818 94 Q CB 1.724 30.686 28.738 0.373 0.000 1.276 94 Q HN 0.816 nan 8.270 nan 0.000 0.450 95 E N 3.074 123.320 120.200 0.077 0.000 2.238 95 E HA 0.579 4.928 4.350 -0.002 0.000 0.267 95 E C -1.090 175.507 176.600 -0.006 0.000 0.887 95 E CA -0.841 55.580 56.400 0.036 0.000 0.769 95 E CB 2.181 31.886 29.700 0.009 0.000 1.187 95 E HN 0.434 nan 8.360 nan 0.000 0.416 96 R N 0.826 121.331 120.500 0.009 0.000 2.740 96 R HA 0.492 4.830 4.340 -0.002 0.000 0.273 96 R C -1.157 175.141 176.300 -0.003 0.000 0.998 96 R CA -0.848 55.240 56.100 -0.020 0.000 0.900 96 R CB 2.452 32.763 30.300 0.018 0.000 1.223 96 R HN 0.389 nan 8.270 nan 0.000 0.466 97 T N 2.743 117.287 114.554 -0.018 0.000 2.791 97 T HA 0.477 4.825 4.350 -0.002 0.000 0.288 97 T C -0.016 174.595 174.700 -0.147 0.000 0.999 97 T CA -0.448 61.643 62.100 -0.014 0.000 0.952 97 T CB 0.619 69.517 68.868 0.049 0.000 0.938 97 T HN 0.302 nan 8.240 nan 0.000 0.444 98 I N 2.955 123.395 120.570 -0.217 0.000 2.354 98 I HA 0.286 4.455 4.170 -0.002 0.000 0.286 98 I C 0.150 175.974 176.117 -0.488 0.000 1.007 98 I CA -0.508 60.473 61.300 -0.531 0.000 1.167 98 I CB 1.265 38.870 38.000 -0.659 0.000 1.320 98 I HN 0.485 nan 8.210 nan 0.000 0.458 99 S N 6.527 121.950 115.700 -0.463 0.000 2.423 99 S HA 0.465 4.933 4.470 -0.002 0.000 0.317 99 S C -0.350 174.023 174.600 -0.378 0.000 1.065 99 S CA -0.501 57.509 58.200 -0.316 0.000 1.111 99 S CB 0.105 63.190 63.200 -0.192 0.000 0.968 99 S HN 0.255 nan 8.310 nan 0.000 0.474 100 F N 2.967 122.807 119.950 -0.183 0.000 2.471 100 F HA 0.240 4.766 4.527 -0.003 0.000 0.365 100 F C 0.990 176.725 175.800 -0.109 0.000 1.095 100 F CA -0.561 57.369 58.000 -0.116 0.000 1.174 100 F CB 0.523 39.474 39.000 -0.082 0.000 1.105 100 F HN 0.383 nan 8.300 nan 0.000 0.535 101 K N 3.037 123.472 120.400 0.058 0.000 2.484 101 K HA -0.104 4.215 4.320 -0.002 0.000 0.280 101 K C 0.445 177.059 176.600 0.025 0.000 1.013 101 K CA 0.350 56.645 56.287 0.013 0.000 1.029 101 K CB 0.167 32.671 32.500 0.007 0.000 0.902 101 K HN 0.766 nan 8.250 nan 0.000 0.481 102 D N 1.544 121.939 120.400 -0.009 0.000 2.911 102 D HA -0.210 4.429 4.640 -0.002 0.000 0.227 102 D C -0.842 175.443 176.300 -0.024 0.000 1.164 102 D CA 1.683 55.673 54.000 -0.016 0.000 0.782 102 D CB -0.520 40.278 40.800 -0.003 0.000 1.094 102 D HN 0.754 nan 8.370 nan 0.000 0.425 103 D N -2.822 117.549 120.400 -0.048 0.000 3.236 103 D HA 0.588 5.226 4.640 -0.002 0.000 0.325 103 D C 0.769 176.886 176.300 -0.305 0.000 1.352 103 D CA 0.231 54.162 54.000 -0.115 0.000 0.979 103 D CB 0.301 41.085 40.800 -0.027 0.000 1.410 103 D HN 0.067 nan 8.370 nan 0.000 0.588 104 G N -0.789 107.528 108.800 -0.805 0.000 2.508 104 G HA2 0.489 4.448 3.960 -0.002 0.000 0.278 104 G HA3 0.489 4.448 3.960 -0.002 0.000 0.278 104 G C -0.480 173.909 174.900 -0.851 0.000 1.389 104 G CA -0.226 44.122 45.100 -1.253 0.000 1.050 104 G HN 0.670 nan 8.290 nan 0.000 0.522 105 N N -2.953 115.391 118.700 -0.593 0.000 2.284 105 N HA 0.469 5.208 4.740 -0.002 0.000 0.289 105 N C -1.856 173.871 175.510 0.361 0.000 1.179 105 N CA -0.845 52.180 53.050 -0.041 0.000 0.774 105 N CB 1.596 40.049 38.487 -0.057 0.000 1.548 105 N HN 0.322 nan 8.380 nan 0.000 0.473 106 Y N 0.154 120.656 120.300 0.337 0.000 2.342 106 Y HA 0.473 5.022 4.550 -0.002 0.000 0.334 106 Y C 0.092 176.049 175.900 0.095 0.000 1.067 106 Y CA -1.003 57.248 58.100 0.252 0.000 1.128 106 Y CB 1.390 40.002 38.460 0.253 0.000 1.200 106 Y HN 0.383 nan 8.280 nan 0.000 0.464 107 K N 2.057 122.600 120.400 0.240 0.000 2.244 107 K HA 0.592 4.911 4.320 -0.002 0.000 0.260 107 K C -0.519 176.138 176.600 0.094 0.000 0.951 107 K CA -0.701 55.662 56.287 0.127 0.000 0.826 107 K CB 1.705 34.259 32.500 0.090 0.000 1.108 107 K HN 0.759 nan 8.250 nan 0.000 0.433 108 T N -0.113 114.485 114.554 0.073 0.000 2.893 108 T HA 0.516 4.864 4.350 -0.002 0.000 0.291 108 T C -0.667 174.065 174.700 0.054 0.000 1.028 108 T CA -1.040 61.091 62.100 0.052 0.000 0.995 108 T CB 1.953 70.856 68.868 0.059 0.000 1.051 108 T HN 0.566 nan 8.240 nan 0.000 0.470 109 R N 1.113 121.643 120.500 0.050 0.000 2.532 109 R HA 0.721 5.059 4.340 -0.002 0.000 0.297 109 R C -1.493 174.848 176.300 0.070 0.000 0.984 109 R CA -0.596 55.540 56.100 0.060 0.000 0.884 109 R CB 1.557 31.885 30.300 0.047 0.000 1.182 109 R HN 1.026 nan 8.270 nan 0.000 0.442 110 A N 3.531 126.409 122.820 0.097 0.000 2.454 110 A HA 0.547 4.865 4.320 -0.002 0.000 0.302 110 A C -1.296 176.349 177.584 0.102 0.000 1.079 110 A CA -0.770 51.328 52.037 0.102 0.000 0.731 110 A CB 1.779 20.859 19.000 0.133 0.000 1.299 110 A HN 0.761 nan 8.150 nan 0.000 0.413 111 E N 0.663 120.902 120.200 0.065 0.000 2.165 111 E HA 0.508 4.857 4.350 -0.002 0.000 0.266 111 E C -1.435 175.143 176.600 -0.036 0.000 0.889 111 E CA -0.682 55.735 56.400 0.028 0.000 0.756 111 E CB 2.243 31.959 29.700 0.027 0.000 1.131 111 E HN 0.327 nan 8.360 nan 0.000 0.411 112 V N 4.342 124.155 119.914 -0.167 0.000 2.378 112 V HA 0.452 4.570 4.120 -0.002 0.000 0.288 112 V C -0.199 175.696 176.094 -0.332 0.000 1.016 112 V CA -0.549 61.568 62.300 -0.305 0.000 0.840 112 V CB 0.832 32.313 31.823 -0.569 0.000 0.994 112 V HN 0.698 nan 8.190 nan 0.000 0.431 113 K N 3.366 123.644 120.400 -0.202 0.000 2.607 113 K HA 0.560 4.879 4.320 -0.002 0.000 0.287 113 K C -1.612 174.917 176.600 -0.118 0.000 0.996 113 K CA -0.926 55.294 56.287 -0.111 0.000 0.876 113 K CB 1.333 33.816 32.500 -0.027 0.000 1.496 113 K HN 0.195 nan 8.250 nan 0.000 0.415 114 F N 1.625 121.560 119.950 -0.026 0.000 2.443 114 F HA 0.204 4.728 4.527 -0.004 0.000 0.353 114 F C 0.419 176.208 175.800 -0.018 0.000 1.101 114 F CA 0.152 58.136 58.000 -0.025 0.000 1.226 114 F CB 1.000 39.969 39.000 -0.051 0.000 1.140 114 F HN 0.308 nan 8.300 nan 0.000 0.557 115 E N 3.145 123.432 120.200 0.144 0.000 2.101 115 E HA 0.364 4.713 4.350 -0.002 0.000 0.260 115 E C 0.748 177.414 176.600 0.111 0.000 0.897 115 E CA 0.035 56.492 56.400 0.095 0.000 0.744 115 E CB 1.060 30.788 29.700 0.046 0.000 1.140 115 E HN 0.829 nan 8.360 nan 0.000 0.419 116 G N 4.664 113.522 108.800 0.096 0.000 2.583 116 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.292 116 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.292 116 G C 0.353 175.324 174.900 0.118 0.000 1.203 116 G CA 0.319 45.461 45.100 0.069 0.000 0.987 116 G HN 0.520 nan 8.290 nan 0.000 0.554 117 D N 1.356 121.819 120.400 0.105 0.000 2.342 117 D HA 0.289 4.927 4.640 -0.002 0.000 0.221 117 D C 0.760 177.237 176.300 0.294 0.000 1.101 117 D CA 0.838 54.923 54.000 0.142 0.000 0.837 117 D CB 0.253 41.078 40.800 0.042 0.000 0.938 117 D HN 0.322 nan 8.370 nan 0.000 0.508 118 T N 1.349 116.046 114.554 0.238 0.000 2.829 118 T HA 0.250 4.599 4.350 -0.002 0.000 0.282 118 T C -0.095 174.571 174.700 -0.056 0.000 0.990 118 T CA -0.606 61.557 62.100 0.105 0.000 1.028 118 T CB 2.021 70.915 68.868 0.043 0.000 0.951 118 T HN -0.084 nan 8.240 nan 0.000 0.460 119 L N 5.175 126.261 121.223 -0.228 0.000 2.265 119 L HA 0.531 4.870 4.340 -0.002 0.000 0.288 119 L C -0.912 175.872 176.870 -0.144 0.000 1.058 119 L CA -0.261 54.318 54.840 -0.435 0.000 0.809 119 L CB 0.651 42.517 42.059 -0.321 0.000 1.179 119 L HN 0.399 nan 8.230 nan 0.000 0.429 120 V N 5.315 125.147 119.914 -0.137 0.000 2.459 120 V HA 0.393 4.511 4.120 -0.002 0.000 0.295 120 V C -0.124 175.954 176.094 -0.028 0.000 1.029 120 V CA -0.852 61.420 62.300 -0.047 0.000 0.874 120 V CB 1.926 33.730 31.823 -0.031 0.000 0.985 120 V HN 0.772 nan 8.190 nan 0.000 0.438 121 N N 4.082 122.801 118.700 0.032 0.000 2.518 121 N HA 0.376 5.114 4.740 -0.002 0.000 0.254 121 N C -0.633 174.931 175.510 0.091 0.000 0.979 121 N CA -0.452 52.640 53.050 0.071 0.000 0.930 121 N CB 0.979 39.549 38.487 0.138 0.000 1.152 121 N HN 0.584 nan 8.380 nan 0.000 0.505 122 R N 3.370 123.910 120.500 0.066 0.000 2.255 122 R HA 0.545 4.884 4.340 -0.002 0.000 0.326 122 R C -0.567 175.778 176.300 0.075 0.000 0.986 122 R CA -0.558 55.583 56.100 0.067 0.000 0.847 122 R CB 1.002 31.327 30.300 0.042 0.000 1.111 122 R HN 0.518 nan 8.270 nan 0.000 0.452 123 I N 1.726 122.346 120.570 0.083 0.000 2.582 123 I HA 0.273 4.442 4.170 -0.002 0.000 0.292 123 I C -0.448 175.684 176.117 0.025 0.000 1.066 123 I CA -0.625 60.718 61.300 0.071 0.000 1.053 123 I CB 2.470 40.535 38.000 0.107 0.000 1.241 123 I HN 0.392 nan 8.210 nan 0.000 0.421 124 E N 5.856 126.060 120.200 0.006 0.000 2.158 124 E HA 0.639 4.988 4.350 -0.002 0.000 0.271 124 E C -1.276 175.295 176.600 -0.048 0.000 0.911 124 E CA -0.729 55.650 56.400 -0.035 0.000 0.767 124 E CB 2.884 32.570 29.700 -0.022 0.000 1.120 124 E HN 0.407 nan 8.360 nan 0.000 0.405 125 L N 2.924 124.079 121.223 -0.114 0.000 2.362 125 L HA 0.581 4.919 4.340 -0.002 0.000 0.275 125 L C -1.346 175.455 176.870 -0.114 0.000 0.998 125 L CA -0.781 53.984 54.840 -0.125 0.000 0.820 125 L CB 1.196 43.123 42.059 -0.221 0.000 1.270 125 L HN 0.310 nan 8.230 nan 0.000 0.415 126 K N 3.178 123.567 120.400 -0.019 0.000 2.463 126 K HA 0.726 5.045 4.320 -0.002 0.000 0.255 126 K C -0.771 175.935 176.600 0.177 0.000 0.942 126 K CA -0.338 55.977 56.287 0.046 0.000 0.814 126 K CB 1.991 34.522 32.500 0.052 0.000 1.122 126 K HN 0.684 nan 8.250 nan 0.000 0.425 127 G N 4.669 113.619 108.800 0.249 0.000 2.470 127 G HA2 0.666 4.625 3.960 -0.002 0.000 0.320 127 G HA3 0.666 4.625 3.960 -0.002 0.000 0.320 127 G C -0.817 174.370 174.900 0.478 0.000 1.245 127 G CA -0.776 44.664 45.100 0.567 0.000 0.935 127 G HN 0.717 nan 8.290 nan 0.000 0.476 128 I N -1.268 119.554 120.570 0.420 0.000 2.969 128 I HA 0.657 4.825 4.170 -0.002 0.000 0.307 128 I C -0.432 175.700 176.117 0.026 0.000 1.149 128 I CA -1.006 60.428 61.300 0.224 0.000 1.008 128 I CB 2.640 40.706 38.000 0.109 0.000 1.232 128 I HN 0.450 nan 8.210 nan 0.000 0.435 129 D N 1.581 122.000 120.400 0.032 0.000 2.945 129 D HA -0.192 4.447 4.640 -0.002 0.000 0.225 129 D C -0.593 175.601 176.300 -0.176 0.000 1.158 129 D CA 1.078 55.035 54.000 -0.071 0.000 0.805 129 D CB -1.051 39.682 40.800 -0.112 0.000 1.098 129 D HN 0.431 nan 8.370 nan 0.000 0.426 130 F N 0.892 120.851 119.950 0.016 0.000 2.418 130 F HA 0.192 4.718 4.527 -0.002 0.000 0.341 130 F C 1.665 177.456 175.800 -0.016 0.000 1.120 130 F CA -0.004 57.985 58.000 -0.019 0.000 1.232 130 F CB 0.656 39.635 39.000 -0.035 0.000 1.175 130 F HN -0.398 nan 8.300 nan 0.000 0.569 131 K N 2.572 123.051 120.400 0.133 0.000 2.276 131 K HA 0.048 4.366 4.320 -0.002 0.000 0.283 131 K C 0.919 177.562 176.600 0.072 0.000 1.044 131 K CA -0.464 55.865 56.287 0.070 0.000 0.944 131 K CB 0.909 33.429 32.500 0.033 0.000 1.012 131 K HN 0.588 nan 8.250 nan 0.000 0.472 132 E N 1.450 121.684 120.200 0.057 0.000 2.130 132 E HA -0.216 4.132 4.350 -0.002 0.000 0.196 132 E C 0.129 176.744 176.600 0.024 0.000 0.998 132 E CA 1.602 58.033 56.400 0.052 0.000 0.806 132 E CB 0.142 29.872 29.700 0.049 0.000 0.738 132 E HN 0.550 nan 8.360 nan 0.000 0.459 133 D N -0.605 119.804 120.400 0.016 0.000 2.895 133 D HA 0.197 4.836 4.640 -0.002 0.000 0.350 133 D C 0.099 176.397 176.300 -0.003 0.000 1.389 133 D CA -0.057 53.944 54.000 0.002 0.000 0.812 133 D CB 0.175 40.981 40.800 0.009 0.000 1.164 133 D HN 0.055 nan 8.370 nan 0.000 0.455 134 G N -0.318 108.480 108.800 -0.003 0.000 2.516 134 G HA2 -0.019 3.940 3.960 -0.002 0.000 0.276 134 G HA3 -0.019 3.940 3.960 -0.002 0.000 0.276 134 G C 1.087 175.963 174.900 -0.040 0.000 1.390 134 G CA -0.406 44.691 45.100 -0.006 0.000 1.050 134 G HN 0.172 nan 8.290 nan 0.000 0.519 135 N N -0.935 117.740 118.700 -0.042 0.000 2.381 135 N HA -0.071 4.667 4.740 -0.002 0.000 0.182 135 N C 2.010 177.419 175.510 -0.168 0.000 1.025 135 N CA 0.640 53.650 53.050 -0.068 0.000 0.888 135 N CB 0.005 38.475 38.487 -0.028 0.000 0.965 135 N HN 0.332 nan 8.380 nan 0.000 0.438 136 I N 0.605 121.038 120.570 -0.229 0.000 2.368 136 I HA -0.054 4.115 4.170 -0.002 0.000 0.238 136 I C 2.112 177.917 176.117 -0.521 0.000 1.076 136 I CA 0.591 61.633 61.300 -0.430 0.000 1.397 136 I CB -0.419 37.232 38.000 -0.582 0.000 1.141 136 I HN -0.056 nan 8.210 nan 0.000 0.430 137 L N 0.305 121.305 121.223 -0.371 0.000 2.362 137 L HA -0.025 4.314 4.340 -0.002 0.000 0.219 137 L C 2.072 178.791 176.870 -0.252 0.000 1.134 137 L CA 0.994 55.620 54.840 -0.356 0.000 0.807 137 L CB -0.807 41.155 42.059 -0.162 0.000 0.927 137 L HN 0.402 nan 8.230 nan 0.000 0.447 138 G N -2.830 105.867 108.800 -0.172 0.000 3.042 138 G HA2 -0.047 3.912 3.960 -0.002 0.000 0.212 138 G HA3 -0.047 3.912 3.960 -0.002 0.000 0.212 138 G C 0.287 175.192 174.900 0.010 0.000 1.166 138 G CA -0.297 44.775 45.100 -0.047 0.000 0.767 138 G HN 0.513 nan 8.290 nan 0.000 0.546 139 H N -0.178 118.829 119.070 -0.106 0.000 2.672 139 H HA -0.115 4.440 4.556 -0.002 0.000 0.325 139 H C 0.612 175.911 175.328 -0.049 0.000 1.158 139 H CA 1.252 57.244 56.048 -0.093 0.000 1.134 139 H CB -1.035 28.671 29.762 -0.094 0.000 1.553 139 H HN 0.488 nan 8.280 nan 0.000 0.419 140 K N 0.693 121.098 120.400 0.007 0.000 2.373 140 K HA 0.277 4.596 4.320 -0.002 0.000 0.202 140 K C 0.694 177.313 176.600 0.030 0.000 1.025 140 K CA -0.037 56.264 56.287 0.024 0.000 1.115 140 K CB 1.116 33.620 32.500 0.007 0.000 0.858 140 K HN 0.159 nan 8.250 nan 0.000 0.525 141 L N 2.026 123.265 121.223 0.026 0.000 2.307 141 L HA 0.241 4.580 4.340 -0.002 0.000 0.282 141 L C 0.328 177.257 176.870 0.099 0.000 1.051 141 L CA -0.605 54.262 54.840 0.046 0.000 0.804 141 L CB 1.057 43.110 42.059 -0.010 0.000 1.197 141 L HN 0.078 nan 8.230 nan 0.000 0.431 142 E N 1.129 121.394 120.200 0.108 0.000 2.404 142 E HA -0.045 4.304 4.350 -0.002 0.000 0.261 142 E C -0.996 175.726 176.600 0.204 0.000 1.074 142 E CA -0.154 56.332 56.400 0.142 0.000 0.917 142 E CB 0.708 30.475 29.700 0.113 0.000 0.965 142 E HN 0.346 nan 8.360 nan 0.000 0.433 143 Y N 4.326 124.683 120.300 0.095 0.000 2.636 143 Y HA 0.094 4.643 4.550 -0.003 0.000 0.334 143 Y C -0.760 175.215 175.900 0.124 0.000 1.286 143 Y CA -0.247 57.922 58.100 0.116 0.000 1.688 143 Y CB -0.829 37.682 38.460 0.085 0.000 1.662 143 Y HN 0.502 nan 8.280 nan 0.000 0.465 144 N N 0.978 119.682 118.700 0.007 0.000 3.277 144 N HA 0.387 5.126 4.740 -0.002 0.000 0.278 144 N C -2.343 173.254 175.510 0.146 0.000 1.544 144 N CA -1.046 52.022 53.050 0.031 0.000 0.869 144 N CB 1.320 39.851 38.487 0.073 0.000 1.584 144 N HN 0.129 nan 8.380 nan 0.000 0.564 145 Y N -0.684 119.622 120.300 0.010 0.000 2.436 145 Y HA 0.445 4.994 4.550 -0.002 0.000 0.327 145 Y C -1.471 174.451 175.900 0.037 0.000 1.138 145 Y CA -0.769 57.358 58.100 0.045 0.000 1.042 145 Y CB 1.684 40.163 38.460 0.031 0.000 1.302 145 Y HN 0.572 nan 8.280 nan 0.000 0.439 146 N N 2.105 120.733 118.700 -0.119 0.000 2.495 146 N HA 0.331 5.069 4.740 -0.002 0.000 0.280 146 N C -0.747 174.813 175.510 0.083 0.000 1.168 146 N CA -0.301 52.736 53.050 -0.022 0.000 0.978 146 N CB 1.705 40.130 38.487 -0.104 0.000 1.191 146 N HN 0.508 nan 8.380 nan 0.000 0.497 147 S N -0.572 115.172 115.700 0.073 0.000 2.592 147 S HA 0.690 5.159 4.470 -0.002 0.000 0.271 147 S C 0.609 175.228 174.600 0.033 0.000 1.326 147 S CA -0.438 57.808 58.200 0.077 0.000 1.024 147 S CB 1.166 64.402 63.200 0.060 0.000 0.921 147 S HN 0.727 nan 8.310 nan 0.000 0.527 148 G N 1.642 110.454 108.800 0.019 0.000 2.550 148 G HA2 0.454 4.413 3.960 -0.002 0.000 0.293 148 G HA3 0.454 4.413 3.960 -0.002 0.000 0.293 148 G C -2.069 172.778 174.900 -0.088 0.000 1.402 148 G CA -0.816 44.269 45.100 -0.024 0.000 0.784 148 G HN 0.520 nan 8.290 nan 0.000 0.482 149 N N -0.769 117.829 118.700 -0.169 0.000 2.314 149 N HA 0.607 5.346 4.740 -0.002 0.000 0.304 149 N C -0.837 174.354 175.510 -0.531 0.000 1.073 149 N CA -0.406 52.417 53.050 -0.378 0.000 0.822 149 N CB 2.344 40.411 38.487 -0.699 0.000 1.280 149 N HN 0.291 nan 8.380 nan 0.000 0.489 150 V N 3.035 122.599 119.914 -0.585 0.000 2.334 150 V HA 0.309 4.428 4.120 -0.002 0.000 0.281 150 V C -0.936 174.912 176.094 -0.410 0.000 1.016 150 V CA -0.629 61.302 62.300 -0.615 0.000 0.832 150 V CB -0.106 31.277 31.823 -0.734 0.000 0.999 150 V HN 0.487 nan 8.190 nan 0.000 0.439 151 Y N 5.224 125.551 120.300 0.045 0.000 2.367 151 Y HA 0.554 5.103 4.550 -0.002 0.000 0.342 151 Y C 0.404 176.314 175.900 0.017 0.000 0.979 151 Y CA -0.451 57.677 58.100 0.048 0.000 1.161 151 Y CB 0.881 39.376 38.460 0.059 0.000 1.155 151 Y HN 0.446 nan 8.280 nan 0.000 0.503 152 I N 3.874 124.440 120.570 -0.007 0.000 2.392 152 I HA 0.490 4.658 4.170 -0.002 0.000 0.295 152 I C -0.149 175.942 176.117 -0.043 0.000 0.985 152 I CA -0.552 60.693 61.300 -0.092 0.000 1.221 152 I CB 1.808 39.607 38.000 -0.335 0.000 1.366 152 I HN 0.603 nan 8.210 nan 0.000 0.467 153 T N 1.846 116.398 114.554 -0.004 0.000 2.903 153 T HA 0.752 5.100 4.350 -0.002 0.000 0.299 153 T C -0.416 174.270 174.700 -0.022 0.000 1.093 153 T CA -0.917 61.195 62.100 0.020 0.000 1.002 153 T CB 1.805 70.699 68.868 0.043 0.000 1.127 153 T HN 0.641 nan 8.240 nan 0.000 0.488 154 A N 1.051 123.868 122.820 -0.005 0.000 2.351 154 A HA 0.549 4.868 4.320 -0.002 0.000 0.257 154 A C 0.008 177.564 177.584 -0.046 0.000 1.087 154 A CA -0.354 51.657 52.037 -0.044 0.000 0.798 154 A CB 0.055 19.054 19.000 -0.002 0.000 1.033 154 A HN 0.862 nan 8.150 nan 0.000 0.488 155 D N 1.082 121.431 120.400 -0.085 0.000 2.434 155 D HA 0.226 4.865 4.640 -0.002 0.000 0.275 155 D C 0.719 176.993 176.300 -0.044 0.000 1.172 155 D CA -0.438 53.528 54.000 -0.056 0.000 0.916 155 D CB 0.455 41.209 40.800 -0.075 0.000 1.041 155 D HN 0.369 nan 8.370 nan 0.000 0.501 156 K N 1.202 121.591 120.400 -0.018 0.000 2.103 156 K HA -0.156 4.163 4.320 -0.002 0.000 0.207 156 K C 1.598 178.198 176.600 -0.000 0.000 1.048 156 K CA 1.147 57.431 56.287 -0.005 0.000 0.930 156 K CB 0.084 32.587 32.500 0.006 0.000 0.716 156 K HN 0.589 nan 8.250 nan 0.000 0.444 157 Q N 0.531 120.332 119.800 0.000 0.000 2.167 157 Q HA -0.080 4.259 4.340 -0.002 0.000 0.202 157 Q C 1.324 177.328 176.000 0.007 0.000 0.970 157 Q CA 0.999 56.805 55.803 0.006 0.000 0.855 157 Q CB -0.053 28.690 28.738 0.008 0.000 0.911 157 Q HN 0.328 nan 8.270 nan 0.000 0.438 158 K N 0.614 121.013 120.400 -0.003 0.000 2.387 158 K HA 0.050 4.369 4.320 -0.002 0.000 0.198 158 K C 0.055 176.659 176.600 0.006 0.000 1.022 158 K CA -0.127 56.160 56.287 -0.000 0.000 1.128 158 K CB 0.200 32.691 32.500 -0.015 0.000 0.853 158 K HN 0.064 nan 8.250 nan 0.000 0.523 159 N N 0.842 119.547 118.700 0.007 0.000 2.735 159 N HA -0.171 4.568 4.740 -0.002 0.000 0.248 159 N C -0.495 175.037 175.510 0.038 0.000 1.083 159 N CA 1.058 54.130 53.050 0.036 0.000 0.703 159 N CB -0.961 37.565 38.487 0.064 0.000 1.005 159 N HN 0.494 nan 8.380 nan 0.000 0.550 160 G N -1.148 107.589 108.800 -0.106 0.000 2.871 160 G HA2 0.720 4.679 3.960 -0.002 0.000 0.282 160 G HA3 0.720 4.679 3.960 -0.002 0.000 0.282 160 G C -0.668 173.897 174.900 -0.558 0.000 1.212 160 G CA -0.290 44.565 45.100 -0.407 0.000 0.812 160 G HN 0.617 nan 8.290 nan 0.000 0.547 161 I N -2.761 117.363 120.570 -0.742 0.000 3.042 161 I HA 0.805 4.974 4.170 -0.002 0.000 0.310 161 I C -1.042 174.891 176.117 -0.307 0.000 1.117 161 I CA -1.200 59.789 61.300 -0.519 0.000 1.003 161 I CB 2.594 40.190 38.000 -0.673 0.000 1.228 161 I HN 0.287 nan 8.210 nan 0.000 0.443 162 K N 2.135 122.438 120.400 -0.161 0.000 2.340 162 K HA 0.899 5.217 4.320 -0.002 0.000 0.244 162 K C -1.143 175.465 176.600 0.015 0.000 0.973 162 K CA -1.017 55.228 56.287 -0.069 0.000 0.828 162 K CB 2.394 34.924 32.500 0.050 0.000 1.226 162 K HN 0.852 nan 8.250 nan 0.000 0.437 163 A N 1.847 124.720 122.820 0.088 0.000 2.475 163 A HA 0.578 4.897 4.320 -0.002 0.000 0.301 163 A C -1.406 176.388 177.584 0.350 0.000 1.059 163 A CA -0.864 51.313 52.037 0.234 0.000 0.710 163 A CB 1.239 20.412 19.000 0.287 0.000 1.288 163 A HN 0.743 nan 8.150 nan 0.000 0.408 164 N N 0.676 119.632 118.700 0.428 0.000 2.310 164 N HA 0.768 5.506 4.740 -0.002 0.000 0.292 164 N C -1.523 174.301 175.510 0.524 0.000 1.049 164 N CA 0.009 53.282 53.050 0.372 0.000 0.849 164 N CB 2.302 40.934 38.487 0.242 0.000 1.532 164 N HN 0.713 nan 8.380 nan 0.000 0.479 165 F N -1.053 119.003 119.950 0.177 0.000 2.773 165 F HA 0.540 5.065 4.527 -0.002 0.000 0.314 165 F C -1.559 174.283 175.800 0.070 0.000 1.160 165 F CA -1.161 56.922 58.000 0.139 0.000 0.920 165 F CB 1.362 40.393 39.000 0.052 0.000 1.323 165 F HN -0.048 nan 8.300 nan 0.000 0.457 166 K N 2.344 122.853 120.400 0.181 0.000 2.323 166 K HA 0.607 4.926 4.320 -0.002 0.000 0.259 166 K C -1.477 175.136 176.600 0.021 0.000 0.947 166 K CA -0.815 55.492 56.287 0.032 0.000 0.819 166 K CB 2.444 34.956 32.500 0.021 0.000 1.109 166 K HN 0.427 nan 8.250 nan 0.000 0.429 167 I N 3.200 123.712 120.570 -0.098 0.000 2.354 167 I HA 0.304 4.473 4.170 -0.002 0.000 0.292 167 I C 0.090 176.013 176.117 -0.323 0.000 0.989 167 I CA -0.689 60.474 61.300 -0.229 0.000 1.188 167 I CB 1.350 39.164 38.000 -0.309 0.000 1.342 167 I HN 0.457 nan 8.210 nan 0.000 0.457 168 R N 5.603 125.910 120.500 -0.321 0.000 2.246 168 R HA 0.371 4.710 4.340 -0.002 0.000 0.332 168 R C -0.684 175.430 176.300 -0.310 0.000 0.974 168 R CA -0.727 55.227 56.100 -0.243 0.000 0.837 168 R CB 1.083 31.309 30.300 -0.124 0.000 1.145 168 R HN 0.468 nan 8.270 nan 0.000 0.467 169 H N 2.283 121.325 119.070 -0.047 0.000 2.604 169 H HA 0.154 4.709 4.556 -0.002 0.000 0.306 169 H C -0.035 175.286 175.328 -0.013 0.000 1.075 169 H CA -0.622 55.400 56.048 -0.043 0.000 1.357 169 H CB 0.853 30.640 29.762 0.041 0.000 1.426 169 H HN 0.326 nan 8.280 nan 0.000 0.470 170 N N 3.603 122.360 118.700 0.096 0.000 2.468 170 N HA 0.050 4.789 4.740 -0.002 0.000 0.265 170 N C 0.407 175.967 175.510 0.082 0.000 1.199 170 N CA 0.151 53.242 53.050 0.069 0.000 0.928 170 N CB 0.901 39.420 38.487 0.053 0.000 1.059 170 N HN 0.469 nan 8.380 nan 0.000 0.467 171 I N 1.220 121.829 120.570 0.064 0.000 2.499 171 I HA 0.033 4.202 4.170 -0.002 0.000 0.296 171 I C 1.854 177.999 176.117 0.048 0.000 0.992 171 I CA -0.545 60.788 61.300 0.054 0.000 1.297 171 I CB 1.076 39.104 38.000 0.045 0.000 1.410 171 I HN 0.577 nan 8.210 nan 0.000 0.507 172 E N 2.914 123.142 120.200 0.047 0.000 2.396 172 E HA -0.241 4.108 4.350 -0.002 0.000 0.200 172 E C 0.365 176.986 176.600 0.035 0.000 1.023 172 E CA 1.142 57.569 56.400 0.044 0.000 0.857 172 E CB -0.246 29.480 29.700 0.044 0.000 0.775 172 E HN 0.770 nan 8.360 nan 0.000 0.525 173 D N -0.466 119.953 120.400 0.030 0.000 2.340 173 D HA 0.117 4.756 4.640 -0.002 0.000 0.217 173 D C 1.301 177.615 176.300 0.023 0.000 1.081 173 D CA 0.383 54.397 54.000 0.024 0.000 0.842 173 D CB 0.493 41.305 40.800 0.021 0.000 0.934 173 D HN 0.298 nan 8.370 nan 0.000 0.511 174 G N -0.598 108.218 108.800 0.026 0.000 2.194 174 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.236 174 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.236 174 G C 0.428 175.341 174.900 0.021 0.000 0.987 174 G CA 0.326 45.440 45.100 0.023 0.000 0.635 174 G HN 0.609 nan 8.290 nan 0.000 0.520 175 S N -1.365 114.349 115.700 0.024 0.000 2.666 175 S HA 0.787 5.256 4.470 -0.002 0.000 0.279 175 S C 0.196 174.813 174.600 0.028 0.000 1.149 175 S CA 0.284 58.497 58.200 0.022 0.000 1.020 175 S CB 1.486 64.699 63.200 0.021 0.000 1.127 175 S HN 0.967 nan 8.310 nan 0.000 0.537 176 V N 2.072 122.003 119.914 0.028 0.000 2.709 176 V HA 0.474 4.592 4.120 -0.002 0.000 0.308 176 V C -0.949 175.175 176.094 0.051 0.000 1.062 176 V CA -0.736 61.585 62.300 0.034 0.000 0.901 176 V CB 1.676 33.506 31.823 0.012 0.000 1.003 176 V HN 0.829 nan 8.190 nan 0.000 0.425 177 Q N 3.298 123.152 119.800 0.090 0.000 2.398 177 Q HA 0.529 4.868 4.340 -0.002 0.000 0.251 177 Q C -1.060 175.016 176.000 0.127 0.000 0.999 177 Q CA -0.327 55.557 55.803 0.135 0.000 0.874 177 Q CB 1.374 30.233 28.738 0.201 0.000 1.215 177 Q HN 0.683 nan 8.270 nan 0.000 0.470 178 L N 3.424 124.687 121.223 0.067 0.000 2.416 178 L HA 0.629 4.967 4.340 -0.002 0.000 0.272 178 L C -0.879 175.985 176.870 -0.009 0.000 1.161 178 L CA 0.437 55.279 54.840 0.002 0.000 0.845 178 L CB 0.920 42.967 42.059 -0.020 0.000 1.119 178 L HN 0.746 nan 8.230 nan 0.000 0.464 179 A N 4.700 127.450 122.820 -0.118 0.000 2.545 179 A HA 0.407 4.725 4.320 -0.002 0.000 0.300 179 A C -0.872 176.600 177.584 -0.188 0.000 1.252 179 A CA -0.751 51.092 52.037 -0.324 0.000 0.753 179 A CB -0.035 18.744 19.000 -0.367 0.000 1.144 179 A HN 0.697 nan 8.150 nan 0.000 0.457 180 D N 1.873 122.130 120.400 -0.239 0.000 2.390 180 D HA 0.254 4.893 4.640 -0.002 0.000 0.249 180 D C -0.587 175.560 176.300 -0.255 0.000 1.144 180 D CA 0.881 54.778 54.000 -0.171 0.000 0.880 180 D CB 0.667 41.377 40.800 -0.149 0.000 1.182 180 D HN 0.555 nan 8.370 nan 0.000 0.451 181 H N 1.341 120.127 119.070 -0.474 0.000 2.481 181 H HA 0.235 4.789 4.556 -0.002 0.000 0.333 181 H C -0.858 174.284 175.328 -0.310 0.000 1.066 181 H CA -0.524 55.178 56.048 -0.577 0.000 1.209 181 H CB 0.771 29.696 29.762 -1.394 0.000 1.445 181 H HN 0.289 nan 8.280 nan 0.000 0.488 182 Y N 2.824 123.013 120.300 -0.184 0.000 2.341 182 Y HA 0.372 4.921 4.550 -0.002 0.000 0.338 182 Y C -0.837 175.057 175.900 -0.010 0.000 0.965 182 Y CA -0.873 57.183 58.100 -0.073 0.000 1.108 182 Y CB 1.323 39.745 38.460 -0.064 0.000 1.180 182 Y HN 0.662 nan 8.280 nan 0.000 0.458 183 Q N 5.051 124.606 119.800 -0.409 0.000 2.372 183 Q HA 0.539 4.878 4.340 -0.002 0.000 0.273 183 Q C -1.927 173.820 176.000 -0.421 0.000 1.078 183 Q CA -0.780 54.854 55.803 -0.281 0.000 0.806 183 Q CB 2.046 30.831 28.738 0.079 0.000 1.332 183 Q HN 0.833 nan 8.270 nan 0.000 0.435 184 Q N 2.177 121.799 119.800 -0.297 0.000 2.347 184 Q HA 0.505 4.844 4.340 -0.002 0.000 0.271 184 Q C -1.582 174.354 176.000 -0.108 0.000 1.064 184 Q CA -0.868 54.801 55.803 -0.225 0.000 0.800 184 Q CB 2.261 30.862 28.738 -0.227 0.000 1.304 184 Q HN 0.566 nan 8.270 nan 0.000 0.438 185 N N 0.563 119.167 118.700 -0.159 0.000 2.258 185 N HA 0.591 5.330 4.740 -0.002 0.000 0.299 185 N C -1.536 173.898 175.510 -0.127 0.000 1.047 185 N CA -0.498 52.488 53.050 -0.105 0.000 0.814 185 N CB 2.439 40.788 38.487 -0.230 0.000 1.413 185 N HN 0.408 nan 8.380 nan 0.000 0.478 186 T N 0.736 115.358 114.554 0.113 0.000 2.952 186 T HA 0.548 4.897 4.350 -0.002 0.000 0.305 186 T C -2.995 171.899 174.700 0.325 0.000 1.064 186 T CA -2.060 60.138 62.100 0.162 0.000 1.008 186 T CB 1.207 70.123 68.868 0.080 0.000 1.078 186 T HN 0.183 nan 8.240 nan 0.000 0.459 187 P HA 0.296 nan 4.420 nan 0.000 0.271 187 P C 0.693 178.098 177.300 0.176 0.000 1.218 187 P CA -0.171 63.093 63.100 0.272 0.000 0.780 187 P CB 0.864 32.677 31.700 0.188 0.000 0.901 188 I N 0.485 121.142 120.570 0.145 0.000 2.585 188 I HA 0.040 4.209 4.170 -0.002 0.000 0.254 188 I C 1.675 177.834 176.117 0.070 0.000 1.129 188 I CA 0.725 62.083 61.300 0.097 0.000 1.455 188 I CB -0.549 37.498 38.000 0.080 0.000 1.111 188 I HN 0.410 nan 8.210 nan 0.000 0.433 189 G N 0.311 109.148 108.800 0.061 0.000 2.616 189 G HA2 0.069 4.028 3.960 -0.002 0.000 0.268 189 G HA3 0.069 4.028 3.960 -0.002 0.000 0.268 189 G C 0.045 174.970 174.900 0.041 0.000 1.213 189 G CA -0.251 44.874 45.100 0.042 0.000 0.926 189 G HN 0.183 nan 8.290 nan 0.000 0.523 190 D N -0.264 120.154 120.400 0.029 0.000 2.369 190 D HA 0.087 4.725 4.640 -0.002 0.000 0.211 190 D C 1.502 177.814 176.300 0.020 0.000 1.077 190 D CA 0.159 54.175 54.000 0.027 0.000 0.842 190 D CB 0.552 41.365 40.800 0.022 0.000 0.947 190 D HN 0.408 nan 8.370 nan 0.000 0.509 191 G N 2.557 111.364 108.800 0.013 0.000 2.606 191 G HA2 0.295 4.253 3.960 -0.002 0.000 0.252 191 G HA3 0.295 4.253 3.960 -0.002 0.000 0.252 191 G C -2.155 172.746 174.900 0.001 0.000 1.206 191 G CA -0.650 44.451 45.100 0.002 0.000 0.861 191 G HN -0.065 nan 8.290 nan 0.000 0.561 192 P HA 0.304 nan 4.420 nan 0.000 0.275 192 P C -0.054 177.232 177.300 -0.022 0.000 1.228 192 P CA -0.222 62.875 63.100 -0.005 0.000 0.786 192 P CB 1.332 33.025 31.700 -0.011 0.000 0.927 193 V N 0.023 119.932 119.914 -0.008 0.000 3.113 193 V HA 0.534 4.653 4.120 -0.002 0.000 0.316 193 V C -0.204 175.884 176.094 -0.009 0.000 1.125 193 V CA -1.321 60.956 62.300 -0.039 0.000 1.026 193 V CB 1.515 33.332 31.823 -0.011 0.000 1.080 193 V HN 0.268 nan 8.190 nan 0.000 0.444 194 L N 2.362 123.563 121.223 -0.036 0.000 2.281 194 L HA 0.463 4.802 4.340 -0.002 0.000 0.285 194 L C -0.560 176.359 176.870 0.081 0.000 1.074 194 L CA -0.261 54.566 54.840 -0.022 0.000 0.817 194 L CB 0.970 42.964 42.059 -0.107 0.000 1.168 194 L HN 0.495 nan 8.230 nan 0.000 0.434 195 L N 6.464 127.721 121.223 0.058 0.000 2.262 195 L HA 0.431 4.769 4.340 -0.002 0.000 0.288 195 L C -1.917 175.006 176.870 0.089 0.000 1.035 195 L CA -1.737 53.142 54.840 0.065 0.000 0.820 195 L CB 1.022 43.106 42.059 0.041 0.000 1.204 195 L HN 0.399 nan 8.230 nan 0.000 0.424 196 P HA 0.209 nan 4.420 nan 0.000 0.279 196 P C -0.944 176.523 177.300 0.278 0.000 1.252 196 P CA -0.612 62.675 63.100 0.312 0.000 0.811 196 P CB 1.296 33.216 31.700 0.366 0.000 1.035 197 D N 0.779 121.374 120.400 0.325 0.000 2.361 197 D HA 0.075 4.714 4.640 -0.002 0.000 0.239 197 D C 0.330 176.732 176.300 0.170 0.000 1.200 197 D CA 0.238 54.319 54.000 0.135 0.000 0.915 197 D CB 0.017 40.827 40.800 0.016 0.000 1.170 197 D HN 0.258 nan 8.370 nan 0.000 0.444 198 N N 1.752 120.528 118.700 0.127 0.000 2.357 198 N HA 0.029 4.768 4.740 -0.002 0.000 0.257 198 N C 0.202 175.839 175.510 0.211 0.000 1.250 198 N CA 0.607 53.744 53.050 0.144 0.000 0.862 198 N CB 0.123 38.675 38.487 0.108 0.000 1.066 198 N HN 0.485 nan 8.380 nan 0.000 0.468 199 H N -0.678 118.452 119.070 0.099 0.000 2.883 199 H HA 0.400 4.955 4.556 -0.002 0.000 0.277 199 H C -1.349 174.088 175.328 0.181 0.000 1.451 199 H CA -0.867 55.229 56.048 0.080 0.000 1.157 199 H CB 0.702 30.417 29.762 -0.078 0.000 1.851 199 H HN 0.520 nan 8.280 nan 0.000 0.566 200 Y N -0.446 119.825 120.300 -0.048 0.000 2.615 200 Y HA 0.682 5.230 4.550 -0.002 0.000 0.341 200 Y C -1.673 174.122 175.900 -0.176 0.000 1.089 200 Y CA -1.475 56.470 58.100 -0.258 0.000 1.049 200 Y CB 1.545 39.748 38.460 -0.429 0.000 1.296 200 Y HN 0.493 nan 8.280 nan 0.000 0.470 201 L N 2.741 123.889 121.223 -0.124 0.000 2.296 201 L HA 0.521 4.860 4.340 -0.002 0.000 0.286 201 L C 0.025 176.857 176.870 -0.063 0.000 1.023 201 L CA -0.917 53.829 54.840 -0.157 0.000 0.812 201 L CB 1.836 43.793 42.059 -0.170 0.000 1.223 201 L HN 0.797 nan 8.230 nan 0.000 0.421 202 S N 2.234 117.916 115.700 -0.030 0.000 2.430 202 S HA 0.511 4.980 4.470 -0.002 0.000 0.289 202 S C -0.043 174.555 174.600 -0.004 0.000 1.143 202 S CA -0.524 57.699 58.200 0.038 0.000 1.067 202 S CB 0.519 63.779 63.200 0.099 0.000 0.964 202 S HN 0.703 nan 8.310 nan 0.000 0.485 203 T N 2.746 117.296 114.554 -0.007 0.000 2.912 203 T HA 0.653 5.001 4.350 -0.002 0.000 0.288 203 T C -1.000 173.742 174.700 0.070 0.000 1.030 203 T CA -0.831 61.279 62.100 0.017 0.000 1.020 203 T CB 1.454 70.307 68.868 -0.024 0.000 1.056 203 T HN 0.669 nan 8.240 nan 0.000 0.480 204 Q N 1.149 121.014 119.800 0.109 0.000 2.271 204 Q HA 0.603 4.942 4.340 -0.002 0.000 0.268 204 Q C -1.505 174.575 176.000 0.133 0.000 1.021 204 Q CA -0.915 54.974 55.803 0.144 0.000 0.802 204 Q CB 2.688 31.529 28.738 0.172 0.000 1.282 204 Q HN 0.775 nan 8.270 nan 0.000 0.431 205 S N 0.968 116.739 115.700 0.118 0.000 2.571 205 S HA 0.813 5.282 4.470 -0.002 0.000 0.284 205 S C -1.312 173.322 174.600 0.057 0.000 1.128 205 S CA -0.766 57.445 58.200 0.018 0.000 0.970 205 S CB 1.845 64.929 63.200 -0.193 0.000 1.039 205 S HN 0.657 nan 8.310 nan 0.000 0.485 206 A N 3.303 126.133 122.820 0.017 0.000 2.343 206 A HA 0.805 5.123 4.320 -0.002 0.000 0.308 206 A C -0.905 176.662 177.584 -0.027 0.000 1.092 206 A CA -0.670 51.382 52.037 0.025 0.000 0.751 206 A CB 0.569 19.603 19.000 0.058 0.000 1.203 206 A HN 0.774 nan 8.150 nan 0.000 0.452 207 L N 2.309 123.489 121.223 -0.071 0.000 2.325 207 L HA 0.797 5.136 4.340 -0.002 0.000 0.278 207 L C 0.485 177.356 176.870 0.002 0.000 1.023 207 L CA -0.444 54.294 54.840 -0.170 0.000 0.811 207 L CB 1.777 43.474 42.059 -0.604 0.000 1.249 207 L HN 0.911 nan 8.230 nan 0.000 0.431 208 S N 1.202 116.991 115.700 0.148 0.000 2.688 208 S HA 0.684 5.152 4.470 -0.002 0.000 0.275 208 S C -1.385 173.328 174.600 0.188 0.000 1.175 208 S CA -1.136 57.198 58.200 0.223 0.000 0.818 208 S CB 2.524 65.787 63.200 0.105 0.000 1.157 208 S HN 0.408 nan 8.310 nan 0.000 0.482 209 K N 0.823 121.286 120.400 0.105 0.000 2.385 209 K HA 0.506 4.825 4.320 -0.002 0.000 0.248 209 K C -1.689 175.030 176.600 0.199 0.000 0.955 209 K CA -0.540 55.806 56.287 0.097 0.000 0.816 209 K CB 1.775 34.251 32.500 -0.041 0.000 1.250 209 K HN 0.807 nan 8.250 nan 0.000 0.434 210 D N 3.170 123.805 120.400 0.391 0.000 2.316 210 D HA 0.142 4.781 4.640 -0.002 0.000 0.245 210 D C -1.443 174.872 176.300 0.025 0.000 1.171 210 D CA -2.074 51.964 54.000 0.064 0.000 0.856 210 D CB 1.198 41.917 40.800 -0.135 0.000 1.090 210 D HN 0.089 nan 8.370 nan 0.000 0.476 211 P HA -0.069 nan 4.420 nan 0.000 0.225 211 P C 0.277 177.564 177.300 -0.021 0.000 1.148 211 P CA 0.533 63.636 63.100 0.005 0.000 0.779 211 P CB 0.482 32.182 31.700 0.001 0.000 0.780 212 N N -0.165 118.502 118.700 -0.055 0.000 2.230 212 N HA 0.028 4.766 4.740 -0.002 0.000 0.202 212 N C 0.160 175.610 175.510 -0.099 0.000 1.119 212 N CA 0.213 53.224 53.050 -0.065 0.000 0.851 212 N CB 0.280 38.730 38.487 -0.062 0.000 0.990 212 N HN 0.216 nan 8.380 nan 0.000 0.497 213 E N 0.935 121.039 120.200 -0.159 0.000 2.134 213 E HA 0.213 4.562 4.350 -0.002 0.000 0.278 213 E C 0.331 176.857 176.600 -0.123 0.000 0.959 213 E CA -0.134 56.111 56.400 -0.259 0.000 0.783 213 E CB 0.894 30.177 29.700 -0.695 0.000 1.095 213 E HN -0.107 nan 8.360 nan 0.000 0.399 214 K N 3.091 123.453 120.400 -0.063 0.000 2.352 214 K HA 0.206 4.525 4.320 -0.002 0.000 0.194 214 K C 0.254 176.881 176.600 0.045 0.000 1.038 214 K CA -0.051 56.238 56.287 0.003 0.000 1.023 214 K CB 0.423 32.922 32.500 -0.003 0.000 0.840 214 K HN 0.349 nan 8.250 nan 0.000 0.519 215 R N 1.609 122.129 120.500 0.034 0.000 2.738 215 R HA 0.014 4.353 4.340 -0.002 0.000 0.268 215 R C -0.112 176.328 176.300 0.233 0.000 1.062 215 R CA -0.331 55.828 56.100 0.099 0.000 1.158 215 R CB 0.264 30.608 30.300 0.073 0.000 1.046 215 R HN -0.049 nan 8.270 nan 0.000 0.493 216 D N 1.852 122.403 120.400 0.252 0.000 2.417 216 D HA 0.018 4.657 4.640 -0.002 0.000 0.250 216 D C -0.450 176.145 176.300 0.490 0.000 1.166 216 D CA 0.668 54.884 54.000 0.360 0.000 0.881 216 D CB 0.373 41.379 40.800 0.342 0.000 1.164 216 D HN 0.535 nan 8.370 nan 0.000 0.467 217 H N 1.408 120.522 119.070 0.073 0.000 2.948 217 H HA 0.497 5.052 4.556 -0.002 0.000 0.315 217 H C -1.676 173.037 175.328 -1.024 0.000 1.360 217 H CA -1.105 54.717 56.048 -0.377 0.000 1.125 217 H CB 0.841 30.498 29.762 -0.175 0.000 1.844 217 H HN 0.424 nan 8.280 nan 0.000 0.529 218 M N 2.195 121.246 119.600 -0.915 0.000 2.322 218 M HA 0.431 4.909 4.480 -0.002 0.000 0.286 218 M C -2.050 174.196 176.300 -0.089 0.000 1.111 218 M CA -0.762 54.172 55.300 -0.610 0.000 0.941 218 M CB 2.086 34.269 32.600 -0.695 0.000 1.671 218 M HN 0.382 nan 8.290 nan 0.000 0.470 219 V N 5.164 125.080 119.914 0.003 0.000 2.407 219 V HA 0.530 4.648 4.120 -0.002 0.000 0.278 219 V C -0.814 175.295 176.094 0.025 0.000 1.037 219 V CA -0.701 61.608 62.300 0.014 0.000 0.900 219 V CB 1.357 33.196 31.823 0.027 0.000 0.983 219 V HN 0.755 nan 8.190 nan 0.000 0.459 220 L N 6.398 127.631 121.223 0.016 0.000 2.356 220 L HA 0.723 5.062 4.340 -0.002 0.000 0.277 220 L C -1.041 175.792 176.870 -0.061 0.000 0.996 220 L CA -0.427 54.425 54.840 0.020 0.000 0.822 220 L CB 1.603 43.765 42.059 0.172 0.000 1.256 220 L HN 0.615 nan 8.230 nan 0.000 0.413 221 L N 4.801 125.977 121.223 -0.079 0.000 2.325 221 L HA 0.650 4.989 4.340 -0.002 0.000 0.281 221 L C -0.854 175.907 176.870 -0.181 0.000 1.004 221 L CA 0.156 54.905 54.840 -0.151 0.000 0.823 221 L CB 1.403 43.408 42.059 -0.090 0.000 1.236 221 L HN 0.824 nan 8.230 nan 0.000 0.415 222 E N 3.934 123.939 120.200 -0.325 0.000 2.314 222 E HA 0.519 4.868 4.350 -0.002 0.000 0.272 222 E C -1.884 174.425 176.600 -0.485 0.000 0.884 222 E CA -0.621 55.628 56.400 -0.252 0.000 0.753 222 E CB 1.482 31.095 29.700 -0.145 0.000 1.213 222 E HN 0.509 nan 8.360 nan 0.000 0.432 223 F N 2.327 122.280 119.950 0.005 0.000 2.507 223 F HA 0.515 5.041 4.527 -0.002 0.000 0.325 223 F C -0.675 175.126 175.800 0.001 0.000 1.116 223 F CA -0.770 57.240 58.000 0.017 0.000 0.930 223 F CB 2.077 41.092 39.000 0.024 0.000 1.146 223 F HN 0.128 nan 8.300 nan 0.000 0.447 224 V N 2.182 122.189 119.914 0.156 0.000 2.623 224 V HA 0.568 4.687 4.120 -0.002 0.000 0.304 224 V C -0.706 175.400 176.094 0.020 0.000 1.054 224 V CA -0.613 61.716 62.300 0.049 0.000 0.882 224 V CB 2.156 33.971 31.823 -0.014 0.000 1.002 224 V HN 0.800 nan 8.190 nan 0.000 0.424 225 T N 3.628 118.159 114.554 -0.040 0.000 2.848 225 T HA 0.715 5.064 4.350 -0.002 0.000 0.285 225 T C 0.081 174.633 174.700 -0.247 0.000 0.995 225 T CA -0.297 61.738 62.100 -0.109 0.000 0.970 225 T CB 1.813 70.647 68.868 -0.057 0.000 0.976 225 T HN 0.957 nan 8.240 nan 0.000 0.441 226 A N 2.306 124.868 122.820 -0.431 0.000 2.371 226 A HA 0.864 5.182 4.320 -0.002 0.000 0.257 226 A C 0.336 177.639 177.584 -0.468 0.000 1.089 226 A CA -0.223 51.463 52.037 -0.585 0.000 0.794 226 A CB 0.069 18.333 19.000 -1.226 0.000 1.029 226 A HN 1.239 nan 8.150 nan 0.000 0.488 227 A N -0.063 122.408 122.820 -0.581 0.000 2.515 227 A HA 0.796 5.115 4.320 -0.002 0.000 0.299 227 A C 0.614 177.791 177.584 -0.678 0.000 1.179 227 A CA -0.010 51.666 52.037 -0.602 0.000 0.656 227 A CB 0.085 18.706 19.000 -0.631 0.000 1.306 227 A HN 2.644 nan 8.150 nan 0.000 0.459 228 G N -1.324 107.274 108.800 -0.336 0.000 2.159 228 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.227 228 G HA3 -0.112 3.847 3.960 -0.002 0.000 0.227 228 G C 0.038 174.965 174.900 0.046 0.000 0.986 228 G CA 0.441 45.544 45.100 0.005 0.000 0.651 228 G HN 0.957 nan 8.290 nan 0.000 0.523 229 I N 0.000 120.571 120.570 0.002 0.000 2.984 229 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 229 I CA 0.000 61.311 61.300 0.019 0.000 1.566 229 I CB 0.000 37.931 38.000 -0.114 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494