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 1slb_1_B DATA FIRST_RESID 1 DATA SEQUENCE ACGLVASNLN LKPGECLRVR GEVAADAKSF LLNLGKDDNN LCLHFNPRFN DATA SEQUENCE AHGDVNTIVC NSKDAGAWGA EQRESAFPFQ PGSVVEVCIS FNQTDLTIKL DATA SEQUENCE PDGYEFKFPN RLNLEAINYL SAGGDFKIKC VAFE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.649 177.584 0.108 0.000 1.274 1 A CA 0.000 52.089 52.037 0.086 0.000 0.836 1 A CB 0.000 19.052 19.000 0.086 0.000 0.831 2 C N 1.815 121.172 119.300 0.096 0.000 2.498 2 C HA 0.893 5.353 4.460 0.000 0.000 0.316 2 C C 1.288 176.330 174.990 0.088 0.000 1.209 2 C CA 0.205 59.287 59.018 0.107 0.000 1.518 2 C CB 1.226 29.030 27.740 0.106 0.000 2.147 2 C HN 1.284 nan 8.230 nan 0.000 0.483 3 G N 1.525 110.384 108.800 0.098 0.000 2.945 3 G HA2 0.581 4.541 3.960 0.000 0.000 0.156 3 G HA3 0.581 4.541 3.960 0.000 0.000 0.156 3 G C -0.140 174.791 174.900 0.052 0.000 1.375 3 G CA -0.471 44.671 45.100 0.070 0.000 1.039 3 G HN 0.884 nan 8.290 nan 0.000 0.586 4 L N -0.794 120.450 121.223 0.035 0.000 2.483 4 L HA 0.567 4.908 4.340 0.000 0.000 0.276 4 L C -0.363 176.498 176.870 -0.015 0.000 1.213 4 L CA -0.681 54.165 54.840 0.011 0.000 0.843 4 L CB 0.560 42.620 42.059 0.002 0.000 1.107 4 L HN 0.119 nan 8.230 nan 0.000 0.487 5 V N 2.877 122.767 119.914 -0.040 0.000 2.483 5 V HA 0.842 4.963 4.120 0.000 0.000 0.297 5 V C 0.233 176.254 176.094 -0.121 0.000 1.027 5 V CA -0.074 62.152 62.300 -0.122 0.000 0.855 5 V CB 1.000 32.809 31.823 -0.023 0.000 0.995 5 V HN 1.264 nan 8.190 nan 0.000 0.424 6 A N 3.869 126.562 122.820 -0.212 0.000 2.355 6 A HA 0.947 5.267 4.320 0.000 0.000 0.317 6 A C -0.201 177.326 177.584 -0.094 0.000 1.094 6 A CA -0.420 51.559 52.037 -0.097 0.000 0.764 6 A CB 1.653 20.637 19.000 -0.027 0.000 1.230 6 A HN 0.730 nan 8.150 nan 0.000 0.448 7 S N 0.719 116.417 115.700 -0.003 0.000 2.709 7 S HA 0.612 5.082 4.470 0.000 0.000 0.302 7 S C -0.165 174.448 174.600 0.021 0.000 1.127 7 S CA -0.794 57.435 58.200 0.048 0.000 0.905 7 S CB 1.062 64.312 63.200 0.083 0.000 1.151 7 S HN 0.787 nan 8.310 nan 0.000 0.510 8 N N -0.096 118.618 118.700 0.024 0.000 2.735 8 N HA -0.131 4.609 4.740 0.000 0.000 0.248 8 N C 0.199 175.680 175.510 -0.049 0.000 1.083 8 N CA 0.207 53.252 53.050 -0.010 0.000 0.703 8 N CB -1.407 37.068 38.487 -0.020 0.000 1.005 8 N HN 0.399 nan 8.380 nan 0.000 0.550 9 L N 0.843 122.049 121.223 -0.027 0.000 2.027 9 L HA 0.061 4.401 4.340 0.000 0.000 0.206 9 L C 1.437 178.251 176.870 -0.093 0.000 1.074 9 L CA 1.573 56.378 54.840 -0.059 0.000 0.745 9 L CB -0.482 41.610 42.059 0.055 0.000 0.898 9 L HN 0.589 nan 8.230 nan 0.000 0.433 10 N N 0.111 118.791 118.700 -0.035 0.000 2.714 10 N HA -0.245 4.495 4.740 0.000 0.000 0.252 10 N C -0.249 175.265 175.510 0.006 0.000 1.014 10 N CA -0.075 52.965 53.050 -0.016 0.000 0.735 10 N CB -0.729 37.741 38.487 -0.028 0.000 0.924 10 N HN 0.095 nan 8.380 nan 0.000 0.540 11 L N 1.740 122.979 121.223 0.027 0.000 2.361 11 L HA 0.246 4.587 4.340 0.000 0.000 0.278 11 L C 0.216 177.182 176.870 0.160 0.000 1.113 11 L CA 0.441 55.336 54.840 0.092 0.000 0.849 11 L CB 0.608 42.714 42.059 0.078 0.000 1.155 11 L HN 0.035 nan 8.230 nan 0.000 0.452 12 K N 5.676 126.204 120.400 0.213 0.000 2.123 12 K HA 0.511 4.831 4.320 0.000 0.000 0.248 12 K C -2.401 174.407 176.600 0.348 0.000 0.969 12 K CA -1.838 54.620 56.287 0.284 0.000 0.882 12 K CB 0.742 33.329 32.500 0.144 0.000 1.080 12 K HN 0.370 nan 8.250 nan 0.000 0.441 13 P HA -0.101 nan 4.420 nan 0.000 0.264 13 P C 0.492 177.797 177.300 0.009 0.000 1.183 13 P CA 1.171 64.221 63.100 -0.085 0.000 0.763 13 P CB 0.487 32.022 31.700 -0.274 0.000 0.807 14 G N 1.852 110.659 108.800 0.011 0.000 2.308 14 G HA2 -0.200 3.760 3.960 0.000 0.000 0.221 14 G HA3 -0.200 3.760 3.960 0.000 0.000 0.221 14 G C 0.052 174.988 174.900 0.061 0.000 1.032 14 G CA -0.369 44.744 45.100 0.022 0.000 0.623 14 G HN 0.548 nan 8.290 nan 0.000 0.506 15 E N 0.114 120.380 120.200 0.110 0.000 2.390 15 E HA 0.448 4.798 4.350 0.000 0.000 0.261 15 E C -0.229 176.443 176.600 0.119 0.000 1.076 15 E CA 0.159 56.631 56.400 0.121 0.000 0.905 15 E CB 1.644 31.438 29.700 0.156 0.000 0.984 15 E HN 0.361 nan 8.360 nan 0.000 0.427 16 C N 3.891 123.242 119.300 0.085 0.000 2.345 16 C HA 0.439 4.899 4.460 0.000 0.000 0.323 16 C C -0.470 174.528 174.990 0.013 0.000 1.276 16 C CA -0.636 58.408 59.018 0.044 0.000 1.543 16 C CB -0.301 27.448 27.740 0.016 0.000 2.211 16 C HN 0.651 nan 8.230 nan 0.000 0.493 17 L N 6.702 127.910 121.223 -0.025 0.000 2.265 17 L HA 0.553 4.893 4.340 0.000 0.000 0.289 17 L C 0.014 176.805 176.870 -0.133 0.000 1.033 17 L CA -0.219 54.552 54.840 -0.115 0.000 0.814 17 L CB 0.458 42.461 42.059 -0.094 0.000 1.203 17 L HN 0.791 nan 8.230 nan 0.000 0.423 18 R N 4.025 124.421 120.500 -0.172 0.000 2.265 18 R HA 0.571 4.911 4.340 0.000 0.000 0.328 18 R C -1.548 174.679 176.300 -0.123 0.000 0.969 18 R CA -0.478 55.552 56.100 -0.117 0.000 0.832 18 R CB 1.404 31.650 30.300 -0.091 0.000 1.139 18 R HN 0.452 nan 8.270 nan 0.000 0.457 19 V N 5.174 125.056 119.914 -0.054 0.000 2.444 19 V HA 0.488 4.608 4.120 0.000 0.000 0.294 19 V C -0.220 175.931 176.094 0.095 0.000 1.022 19 V CA -0.821 61.484 62.300 0.008 0.000 0.850 19 V CB 1.490 33.347 31.823 0.057 0.000 0.992 19 V HN 0.705 nan 8.190 nan 0.000 0.426 20 R N 2.666 123.216 120.500 0.083 0.000 2.637 20 R HA 0.832 5.172 4.340 0.000 0.000 0.291 20 R C -0.140 176.209 176.300 0.081 0.000 0.963 20 R CA -0.098 56.065 56.100 0.106 0.000 0.901 20 R CB 2.172 32.492 30.300 0.034 0.000 1.160 20 R HN 0.943 nan 8.270 nan 0.000 0.457 21 G N 1.387 110.247 108.800 0.100 0.000 2.606 21 G HA2 0.204 4.164 3.960 0.000 0.000 0.300 21 G HA3 0.204 4.164 3.960 0.000 0.000 0.300 21 G C -1.800 172.961 174.900 -0.231 0.000 1.360 21 G CA -0.600 44.294 45.100 -0.344 0.000 0.783 21 G HN 0.540 nan 8.290 nan 0.000 0.484 22 E N -0.108 119.805 120.200 -0.480 0.000 2.165 22 E HA 0.538 4.888 4.350 0.000 0.000 0.266 22 E C -0.585 175.924 176.600 -0.151 0.000 0.889 22 E CA -0.595 55.681 56.400 -0.206 0.000 0.756 22 E CB 1.916 31.512 29.700 -0.172 0.000 1.131 22 E HN 0.266 nan 8.360 nan 0.000 0.411 23 V N 3.247 123.149 119.914 -0.021 0.000 2.614 23 V HA 0.321 4.441 4.120 0.000 0.000 0.291 23 V C 0.702 176.755 176.094 -0.069 0.000 1.049 23 V CA -0.227 62.047 62.300 -0.043 0.000 1.038 23 V CB 1.014 32.826 31.823 -0.018 0.000 0.980 23 V HN 0.849 nan 8.190 nan 0.000 0.481 24 A N 3.928 126.697 122.820 -0.085 0.000 2.366 24 A HA 0.618 4.938 4.320 0.000 0.000 0.249 24 A C 1.494 179.004 177.584 -0.124 0.000 1.084 24 A CA 0.330 52.313 52.037 -0.089 0.000 0.794 24 A CB 0.320 19.280 19.000 -0.067 0.000 1.034 24 A HN 1.249 nan 8.150 nan 0.000 0.491 25 A N 0.686 123.453 122.820 -0.090 0.000 1.898 25 A HA -0.077 4.243 4.320 0.000 0.000 0.216 25 A C 1.229 178.746 177.584 -0.113 0.000 1.181 25 A CA 1.684 53.670 52.037 -0.084 0.000 0.620 25 A CB -0.428 18.541 19.000 -0.051 0.000 0.819 25 A HN 0.870 nan 8.150 nan 0.000 0.442 26 D N 0.274 120.612 120.400 -0.103 0.000 2.881 26 D HA 0.364 5.004 4.640 0.000 0.000 0.240 26 D C 0.200 176.412 176.300 -0.147 0.000 1.249 26 D CA 0.297 54.237 54.000 -0.101 0.000 0.839 26 D CB -0.382 40.382 40.800 -0.060 0.000 1.042 26 D HN 0.291 nan 8.370 nan 0.000 0.475 27 A N 0.941 123.593 122.820 -0.280 0.000 2.476 27 A HA 0.102 4.423 4.320 0.000 0.000 0.275 27 A C 1.137 178.506 177.584 -0.358 0.000 1.133 27 A CA -0.255 51.533 52.037 -0.414 0.000 0.797 27 A CB 0.436 18.919 19.000 -0.862 0.000 1.081 27 A HN 0.046 nan 8.150 nan 0.000 0.510 28 K N 0.979 121.343 120.400 -0.060 0.000 2.166 28 K HA 0.103 4.423 4.320 0.000 0.000 0.201 28 K C 0.665 177.435 176.600 0.284 0.000 1.052 28 K CA 1.318 57.647 56.287 0.070 0.000 0.969 28 K CB 0.154 32.666 32.500 0.020 0.000 0.761 28 K HN 0.995 nan 8.250 nan 0.000 0.459 29 S N -1.764 114.138 115.700 0.337 0.000 2.663 29 S HA 0.557 5.027 4.470 0.000 0.000 0.264 29 S C -1.559 173.278 174.600 0.396 0.000 1.112 29 S CA -1.164 57.277 58.200 0.402 0.000 0.823 29 S CB 0.285 63.556 63.200 0.118 0.000 1.111 29 S HN 0.139 nan 8.310 nan 0.000 0.476 30 F N -0.485 119.481 119.950 0.028 0.000 2.713 30 F HA 0.906 5.433 4.527 0.000 0.000 0.311 30 F C -1.824 173.847 175.800 -0.214 0.000 1.141 30 F CA -1.246 56.716 58.000 -0.063 0.000 0.939 30 F CB 0.673 39.611 39.000 -0.103 0.000 1.325 30 F HN 0.902 nan 8.300 nan 0.000 0.453 31 L N 0.137 121.358 121.223 -0.003 0.000 2.568 31 L HA 0.892 5.232 4.340 0.000 0.000 0.257 31 L C -2.098 174.799 176.870 0.045 0.000 1.024 31 L CA -1.086 53.664 54.840 -0.149 0.000 0.854 31 L CB 2.322 44.316 42.059 -0.108 0.000 1.460 31 L HN 0.831 nan 8.230 nan 0.000 0.409 32 L N 1.787 123.046 121.223 0.061 0.000 2.438 32 L HA 0.609 4.949 4.340 0.000 0.000 0.270 32 L C -1.192 175.784 176.870 0.177 0.000 0.972 32 L CA -0.476 54.456 54.840 0.153 0.000 0.831 32 L CB 2.162 44.330 42.059 0.182 0.000 1.273 32 L HN 0.655 nan 8.230 nan 0.000 0.405 33 N N 3.879 122.705 118.700 0.210 0.000 2.372 33 N HA 0.736 5.476 4.740 0.000 0.000 0.291 33 N C -1.326 174.321 175.510 0.229 0.000 1.024 33 N CA -0.451 52.769 53.050 0.284 0.000 0.873 33 N CB 2.416 41.142 38.487 0.398 0.000 1.206 33 N HN 0.255 nan 8.380 nan 0.000 0.486 34 L N 0.990 122.341 121.223 0.212 0.000 2.410 34 L HA 0.869 5.209 4.340 0.000 0.000 0.270 34 L C 0.856 177.819 176.870 0.155 0.000 0.983 34 L CA -0.350 54.581 54.840 0.151 0.000 0.822 34 L CB 1.906 43.993 42.059 0.047 0.000 1.285 34 L HN 0.725 nan 8.230 nan 0.000 0.409 35 G N 1.848 110.745 108.800 0.162 0.000 2.393 35 G HA2 0.205 4.165 3.960 0.000 0.000 0.264 35 G HA3 0.205 4.165 3.960 0.000 0.000 0.264 35 G C -0.264 174.682 174.900 0.076 0.000 1.221 35 G CA 0.081 45.232 45.100 0.084 0.000 0.912 35 G HN 0.539 nan 8.290 nan 0.000 0.483 36 K N -0.483 119.921 120.400 0.007 0.000 2.308 36 K HA 0.383 4.703 4.320 0.000 0.000 0.197 36 K C 0.222 176.782 176.600 -0.068 0.000 1.049 36 K CA 1.445 57.733 56.287 0.001 0.000 0.991 36 K CB 0.263 32.756 32.500 -0.013 0.000 0.836 36 K HN 0.613 nan 8.250 nan 0.000 0.500 37 D N -1.351 118.886 120.400 -0.271 0.000 2.713 37 D HA 0.025 4.665 4.640 0.000 0.000 0.306 37 D C -0.373 175.403 176.300 -0.873 0.000 1.299 37 D CA -0.719 52.922 54.000 -0.598 0.000 0.823 37 D CB 0.551 41.171 40.800 -0.300 0.000 1.353 37 D HN -0.122 nan 8.370 nan 0.000 0.447 38 D N -1.126 118.722 120.400 -0.920 0.000 2.178 38 D HA -0.088 4.552 4.640 0.000 0.000 0.201 38 D C 0.626 176.711 176.300 -0.358 0.000 0.980 38 D CA 1.308 54.959 54.000 -0.581 0.000 0.842 38 D CB -0.119 40.508 40.800 -0.289 0.000 0.948 38 D HN 0.428 nan 8.370 nan 0.000 0.472 39 N N -0.887 117.629 118.700 -0.308 0.000 2.383 39 N HA 0.119 4.859 4.740 0.000 0.000 0.192 39 N C -0.796 174.569 175.510 -0.242 0.000 1.141 39 N CA 0.041 52.930 53.050 -0.268 0.000 0.851 39 N CB 0.326 38.693 38.487 -0.200 0.000 0.976 39 N HN 0.045 nan 8.380 nan 0.000 0.465 40 N N 0.337 118.900 118.700 -0.227 0.000 2.685 40 N HA 0.285 5.025 4.740 0.000 0.000 0.252 40 N C -1.776 173.676 175.510 -0.096 0.000 1.261 40 N CA -0.233 52.731 53.050 -0.144 0.000 0.768 40 N CB 1.342 39.765 38.487 -0.106 0.000 1.304 40 N HN -0.055 nan 8.380 nan 0.000 0.536 41 L N 0.821 122.012 121.223 -0.054 0.000 2.341 41 L HA 0.456 4.797 4.340 0.000 0.000 0.278 41 L C 1.190 178.142 176.870 0.137 0.000 1.005 41 L CA -0.974 53.900 54.840 0.055 0.000 0.818 41 L CB 1.533 43.651 42.059 0.098 0.000 1.259 41 L HN 0.648 nan 8.230 nan 0.000 0.418 42 C N 1.306 120.704 119.300 0.162 0.000 2.563 42 C HA 0.393 4.853 4.460 0.000 0.000 0.268 42 C C 0.312 175.513 174.990 0.353 0.000 1.365 42 C CA -0.256 58.906 59.018 0.240 0.000 1.754 42 C CB -0.579 27.288 27.740 0.212 0.000 1.932 42 C HN 0.618 nan 8.230 nan 0.000 0.536 43 L N 0.782 122.158 121.223 0.255 0.000 2.528 43 L HA 0.462 4.802 4.340 0.000 0.000 0.267 43 L C -1.106 175.882 176.870 0.196 0.000 0.961 43 L CA -0.397 54.547 54.840 0.173 0.000 0.866 43 L CB 0.980 43.107 42.059 0.114 0.000 1.248 43 L HN 0.386 nan 8.230 nan 0.000 0.404 44 H N 5.002 124.117 119.070 0.074 0.000 2.643 44 H HA 0.357 4.913 4.556 0.000 0.000 0.259 44 H C -1.445 173.890 175.328 0.011 0.000 1.298 44 H CA -0.588 55.543 56.048 0.138 0.000 1.301 44 H CB 0.232 30.189 29.762 0.325 0.000 1.422 44 H HN 0.467 nan 8.280 nan 0.000 0.521 45 F N 4.557 124.307 119.950 -0.332 0.000 2.466 45 F HA 0.215 4.742 4.527 0.000 0.000 0.363 45 F C -0.248 175.232 175.800 -0.533 0.000 1.109 45 F CA -0.075 57.713 58.000 -0.354 0.000 1.161 45 F CB 0.085 38.964 39.000 -0.203 0.000 1.117 45 F HN 0.656 nan 8.300 nan 0.000 0.539 46 N N 7.978 126.091 118.700 -0.978 0.000 2.716 46 N HA 0.336 5.076 4.740 0.000 0.000 0.253 46 N C -2.979 171.991 175.510 -0.900 0.000 1.170 46 N CA -1.862 50.626 53.050 -0.937 0.000 0.807 46 N CB 1.177 39.200 38.487 -0.772 0.000 1.183 46 N HN 0.204 nan 8.380 nan 0.000 0.524 47 P HA 0.094 nan 4.420 nan 0.000 0.271 47 P C -1.000 175.945 177.300 -0.591 0.000 1.233 47 P CA 0.107 62.624 63.100 -0.971 0.000 0.764 47 P CB 0.437 31.043 31.700 -1.823 0.000 0.825 48 R N 4.043 124.319 120.500 -0.373 0.000 2.275 48 R HA 0.281 4.621 4.340 0.000 0.000 0.326 48 R C 0.342 176.396 176.300 -0.410 0.000 0.973 48 R CA -0.477 55.464 56.100 -0.264 0.000 0.854 48 R CB 0.404 30.576 30.300 -0.213 0.000 1.156 48 R HN 0.411 nan 8.270 nan 0.000 0.487 49 F N 0.965 120.831 119.950 -0.141 0.000 2.084 49 F HA -0.047 4.480 4.527 0.000 0.000 0.296 49 F C 1.213 176.896 175.800 -0.195 0.000 1.111 49 F CA 1.145 59.054 58.000 -0.150 0.000 1.224 49 F CB 0.245 39.312 39.000 0.112 0.000 0.991 49 F HN 0.340 nan 8.300 nan 0.000 0.471 50 N N -0.040 118.717 118.700 0.094 0.000 2.969 50 N HA 0.469 5.209 4.740 0.000 0.000 0.230 50 N C -1.821 173.676 175.510 -0.022 0.000 1.397 50 N CA 0.214 53.264 53.050 -0.001 0.000 0.762 50 N CB 0.980 39.480 38.487 0.020 0.000 1.495 50 N HN 0.098 nan 8.380 nan 0.000 0.583 51 A N 1.446 124.232 122.820 -0.057 0.000 2.566 51 A HA 0.473 4.793 4.320 0.000 0.000 0.297 51 A C -0.075 177.475 177.584 -0.058 0.000 1.059 51 A CA -0.367 51.601 52.037 -0.114 0.000 0.691 51 A CB 0.636 19.585 19.000 -0.086 0.000 1.282 51 A HN 0.657 nan 8.150 nan 0.000 0.401 52 H N 0.602 119.636 119.070 -0.060 0.000 2.776 52 H HA -0.268 4.289 4.556 0.000 0.000 0.300 52 H C 1.478 176.761 175.328 -0.076 0.000 1.161 52 H CA 2.100 58.105 56.048 -0.071 0.000 1.147 52 H CB -1.338 28.367 29.762 -0.095 0.000 1.366 52 H HN 2.491 nan 8.280 nan 0.000 0.397 53 G N -0.350 108.448 108.800 -0.003 0.000 2.217 53 G HA2 -0.239 3.721 3.960 0.000 0.000 0.246 53 G HA3 -0.239 3.721 3.960 0.000 0.000 0.246 53 G C -0.101 174.769 174.900 -0.049 0.000 0.990 53 G CA 0.320 45.405 45.100 -0.025 0.000 0.627 53 G HN 0.524 nan 8.290 nan 0.000 0.522 54 D N 0.656 121.020 120.400 -0.061 0.000 2.193 54 D HA 0.495 5.135 4.640 0.000 0.000 0.244 54 D C -0.201 176.007 176.300 -0.153 0.000 1.064 54 D CA -0.171 53.762 54.000 -0.112 0.000 0.845 54 D CB 2.422 43.142 40.800 -0.134 0.000 1.148 54 D HN 0.075 nan 8.370 nan 0.000 0.464 55 V N 3.481 123.288 119.914 -0.178 0.000 2.370 55 V HA 0.157 4.278 4.120 0.000 0.000 0.283 55 V C 0.756 176.629 176.094 -0.367 0.000 1.023 55 V CA -0.710 61.462 62.300 -0.215 0.000 0.857 55 V CB 0.866 32.605 31.823 -0.138 0.000 0.985 55 V HN 0.675 nan 8.190 nan 0.000 0.443 56 N N 2.586 120.894 118.700 -0.653 0.000 2.727 56 N HA -0.157 4.583 4.740 0.000 0.000 0.249 56 N C -0.036 174.924 175.510 -0.917 0.000 1.048 56 N CA 0.837 53.142 53.050 -1.241 0.000 0.714 56 N CB -0.318 37.778 38.487 -0.652 0.000 0.959 56 N HN 0.722 nan 8.380 nan 0.000 0.544 57 T N 0.871 115.017 114.554 -0.679 0.000 2.841 57 T HA 0.527 4.877 4.350 0.000 0.000 0.283 57 T C 0.420 174.960 174.700 -0.266 0.000 1.000 57 T CA -0.454 61.441 62.100 -0.341 0.000 0.977 57 T CB 2.098 70.819 68.868 -0.244 0.000 0.979 57 T HN 0.066 nan 8.240 nan 0.000 0.446 58 I N 3.008 123.484 120.570 -0.156 0.000 2.325 58 I HA 0.329 4.499 4.170 0.000 0.000 0.291 58 I C -0.378 175.592 176.117 -0.244 0.000 1.019 58 I CA -0.661 60.505 61.300 -0.223 0.000 1.302 58 I CB 1.102 39.026 38.000 -0.127 0.000 1.401 58 I HN 0.232 nan 8.210 nan 0.000 0.485 59 V N 6.495 126.221 119.914 -0.313 0.000 2.398 59 V HA 0.328 4.449 4.120 0.000 0.000 0.286 59 V C -0.222 175.715 176.094 -0.262 0.000 1.026 59 V CA -0.383 61.774 62.300 -0.239 0.000 0.868 59 V CB 1.549 33.229 31.823 -0.238 0.000 0.982 59 V HN 0.796 nan 8.190 nan 0.000 0.443 60 C N 4.935 124.138 119.300 -0.161 0.000 2.507 60 C HA 0.764 5.224 4.460 0.000 0.000 0.319 60 C C 0.107 175.010 174.990 -0.144 0.000 1.208 60 C CA -0.575 58.279 59.018 -0.272 0.000 1.619 60 C CB 1.456 28.941 27.740 -0.426 0.000 2.230 60 C HN 0.950 nan 8.230 nan 0.000 0.492 61 N N 0.009 118.659 118.700 -0.083 0.000 3.020 61 N HA 0.582 5.322 4.740 0.000 0.000 0.248 61 N C -1.078 174.715 175.510 0.472 0.000 1.480 61 N CA -0.149 53.094 53.050 0.322 0.000 0.874 61 N CB 2.347 41.017 38.487 0.305 0.000 1.433 61 N HN 0.791 nan 8.380 nan 0.000 0.530 62 S N -0.338 115.694 115.700 0.553 0.000 2.677 62 S HA 0.711 5.181 4.470 0.000 0.000 0.304 62 S C -0.820 173.962 174.600 0.304 0.000 1.108 62 S CA -0.693 57.763 58.200 0.425 0.000 0.944 62 S CB 2.493 65.906 63.200 0.355 0.000 1.127 62 S HN 0.532 nan 8.310 nan 0.000 0.511 63 K N 0.382 120.831 120.400 0.083 0.000 2.565 63 K HA 0.352 4.672 4.320 0.000 0.000 0.249 63 K C -2.314 174.211 176.600 -0.124 0.000 0.958 63 K CA -0.319 55.861 56.287 -0.179 0.000 0.806 63 K CB 1.502 33.677 32.500 -0.542 0.000 1.194 63 K HN 0.689 nan 8.250 nan 0.000 0.434 64 D N 2.698 123.035 120.400 -0.107 0.000 2.440 64 D HA 0.368 5.009 4.640 0.000 0.000 0.239 64 D C -0.035 176.202 176.300 -0.106 0.000 1.084 64 D CA 0.465 54.421 54.000 -0.074 0.000 0.843 64 D CB 1.529 42.316 40.800 -0.023 0.000 1.097 64 D HN 0.747 nan 8.370 nan 0.000 0.531 65 A N 2.935 125.686 122.820 -0.114 0.000 2.799 65 A HA -0.043 4.278 4.320 0.000 0.000 0.287 65 A C 1.496 178.991 177.584 -0.147 0.000 1.484 65 A CA 1.965 53.934 52.037 -0.113 0.000 0.813 65 A CB -1.873 17.082 19.000 -0.075 0.000 1.009 65 A HN 1.547 nan 8.150 nan 0.000 0.545 66 G N -3.350 105.316 108.800 -0.224 0.000 2.213 66 G HA2 0.278 4.238 3.960 0.000 0.000 0.226 66 G HA3 0.278 4.238 3.960 0.000 0.000 0.226 66 G C 0.625 175.331 174.900 -0.324 0.000 0.992 66 G CA 1.006 45.938 45.100 -0.280 0.000 0.632 66 G HN 2.467 nan 8.290 nan 0.000 0.511 67 A N 0.103 122.784 122.820 -0.233 0.000 2.260 67 A HA 0.623 4.943 4.320 0.000 0.000 0.308 67 A C 0.059 177.564 177.584 -0.130 0.000 1.254 67 A CA -0.446 51.502 52.037 -0.148 0.000 0.874 67 A CB 0.202 19.172 19.000 -0.049 0.000 1.153 67 A HN 0.512 nan 8.150 nan 0.000 0.527 68 W N 2.138 123.424 121.300 -0.025 0.000 2.158 68 W HA 0.416 5.076 4.660 0.000 0.000 0.339 68 W C 1.094 177.622 176.519 0.016 0.000 1.294 68 W CA 0.810 58.144 57.345 -0.018 0.000 1.231 68 W CB 0.914 30.346 29.460 -0.047 0.000 1.143 68 W HN 0.911 nan 8.180 nan 0.000 0.571 69 G N 0.670 109.668 108.800 0.331 0.000 2.574 69 G HA2 0.572 4.532 3.960 0.000 0.000 0.248 69 G HA3 0.572 4.532 3.960 0.000 0.000 0.248 69 G C -0.961 174.059 174.900 0.200 0.000 1.422 69 G CA -0.757 44.475 45.100 0.219 0.000 1.051 69 G HN 0.695 nan 8.290 nan 0.000 0.560 70 A N -0.459 122.458 122.820 0.161 0.000 2.409 70 A HA 0.500 4.820 4.320 0.000 0.000 0.262 70 A C 0.248 177.935 177.584 0.172 0.000 1.113 70 A CA -0.233 51.881 52.037 0.128 0.000 0.790 70 A CB 0.058 19.113 19.000 0.092 0.000 1.046 70 A HN 0.570 nan 8.150 nan 0.000 0.496 71 E N 0.956 121.227 120.200 0.118 0.000 2.366 71 E HA 0.287 4.637 4.350 0.000 0.000 0.266 71 E C -0.229 176.454 176.600 0.137 0.000 1.051 71 E CA -0.219 56.250 56.400 0.115 0.000 0.884 71 E CB 0.874 30.580 29.700 0.010 0.000 1.006 71 E HN 0.688 nan 8.360 nan 0.000 0.417 72 Q N 2.531 122.441 119.800 0.183 0.000 2.330 72 Q HA 0.343 4.683 4.340 0.000 0.000 0.269 72 Q C -1.142 174.898 176.000 0.068 0.000 1.022 72 Q CA -0.673 55.240 55.803 0.184 0.000 0.796 72 Q CB 1.256 30.232 28.738 0.397 0.000 1.271 72 Q HN 0.383 nan 8.270 nan 0.000 0.450 73 R N 2.338 122.844 120.500 0.009 0.000 2.514 73 R HA 0.387 4.727 4.340 0.000 0.000 0.301 73 R C -0.964 175.276 176.300 -0.100 0.000 0.962 73 R CA -0.715 55.346 56.100 -0.064 0.000 0.882 73 R CB 1.533 31.790 30.300 -0.072 0.000 1.143 73 R HN 0.558 nan 8.270 nan 0.000 0.452 74 E N 0.898 120.993 120.200 -0.175 0.000 2.183 74 E HA 0.142 4.492 4.350 0.000 0.000 0.271 74 E C 0.056 176.550 176.600 -0.176 0.000 0.919 74 E CA -0.273 55.982 56.400 -0.242 0.000 0.781 74 E CB 2.060 31.445 29.700 -0.524 0.000 1.140 74 E HN 0.649 nan 8.360 nan 0.000 0.402 75 S N 0.282 115.890 115.700 -0.155 0.000 2.593 75 S HA 0.167 4.637 4.470 0.000 0.000 0.217 75 S C 0.902 175.415 174.600 -0.146 0.000 0.966 75 S CA -0.375 57.746 58.200 -0.132 0.000 0.914 75 S CB 0.232 63.370 63.200 -0.104 0.000 0.776 75 S HN 0.471 nan 8.310 nan 0.000 0.523 76 A N 1.731 124.410 122.820 -0.236 0.000 2.347 76 A HA 0.645 4.965 4.320 0.000 0.000 0.287 76 A C -0.747 176.781 177.584 -0.094 0.000 1.199 76 A CA -0.346 51.493 52.037 -0.329 0.000 0.851 76 A CB -0.351 18.163 19.000 -0.809 0.000 1.118 76 A HN 0.448 nan 8.150 nan 0.000 0.525 77 F N 6.195 126.005 119.950 -0.234 0.000 2.660 77 F HA 0.398 4.925 4.527 0.000 0.000 0.352 77 F C -1.863 173.785 175.800 -0.253 0.000 1.257 77 F CA -1.926 55.977 58.000 -0.161 0.000 1.200 77 F CB 1.943 40.876 39.000 -0.113 0.000 1.473 77 F HN 0.485 nan 8.300 nan 0.000 0.561 78 P HA 0.081 nan 4.420 nan 0.000 0.258 78 P C -0.854 175.958 177.300 -0.813 0.000 1.559 78 P CA 0.396 63.112 63.100 -0.639 0.000 0.855 78 P CB -0.559 30.799 31.700 -0.570 0.000 1.594 79 F N -0.061 119.565 119.950 -0.540 0.000 2.480 79 F HA 0.498 5.025 4.527 0.000 0.000 0.329 79 F C 0.822 176.627 175.800 0.007 0.000 1.091 79 F CA -0.725 57.055 58.000 -0.366 0.000 0.972 79 F CB 1.482 40.073 39.000 -0.681 0.000 1.150 79 F HN -0.222 nan 8.300 nan 0.000 0.467 80 Q N 2.230 122.265 119.800 0.392 0.000 2.375 80 Q HA 0.434 4.774 4.340 0.000 0.000 0.271 80 Q C -2.685 173.545 176.000 0.384 0.000 1.074 80 Q CA -2.249 53.791 55.803 0.395 0.000 0.808 80 Q CB 2.448 31.306 28.738 0.201 0.000 1.327 80 Q HN 0.252 nan 8.270 nan 0.000 0.441 81 P HA 0.061 nan 4.420 nan 0.000 0.269 81 P C 0.560 177.868 177.300 0.014 0.000 1.215 81 P CA 0.763 63.843 63.100 -0.035 0.000 0.780 81 P CB 0.450 32.072 31.700 -0.129 0.000 0.898 82 G N 0.690 109.472 108.800 -0.031 0.000 2.166 82 G HA2 -0.231 3.729 3.960 0.000 0.000 0.260 82 G HA3 -0.231 3.729 3.960 0.000 0.000 0.260 82 G C 0.285 175.192 174.900 0.013 0.000 0.986 82 G CA 0.508 45.599 45.100 -0.015 0.000 0.683 82 G HN 0.803 nan 8.290 nan 0.000 0.527 83 S N -1.543 114.186 115.700 0.049 0.000 2.690 83 S HA 0.759 5.229 4.470 0.000 0.000 0.291 83 S C -0.123 174.510 174.600 0.055 0.000 1.138 83 S CA -0.566 57.670 58.200 0.060 0.000 1.013 83 S CB 2.751 66.010 63.200 0.100 0.000 1.053 83 S HN 0.833 nan 8.310 nan 0.000 0.539 84 V N 2.201 122.144 119.914 0.048 0.000 2.348 84 V HA 0.399 4.519 4.120 0.000 0.000 0.270 84 V C -0.448 175.701 176.094 0.093 0.000 1.037 84 V CA -0.441 61.885 62.300 0.043 0.000 0.872 84 V CB 0.731 32.563 31.823 0.014 0.000 1.002 84 V HN 0.755 nan 8.190 nan 0.000 0.464 85 V N 5.053 125.060 119.914 0.155 0.000 2.513 85 V HA 0.460 4.580 4.120 0.000 0.000 0.299 85 V C 0.018 176.246 176.094 0.223 0.000 1.035 85 V CA -0.601 61.830 62.300 0.219 0.000 0.889 85 V CB 2.011 34.053 31.823 0.365 0.000 0.988 85 V HN 0.915 nan 8.190 nan 0.000 0.440 86 E N 3.274 123.580 120.200 0.176 0.000 2.195 86 E HA 0.733 5.083 4.350 0.000 0.000 0.271 86 E C -1.812 174.879 176.600 0.152 0.000 0.923 86 E CA -0.427 56.055 56.400 0.137 0.000 0.790 86 E CB 2.164 31.908 29.700 0.073 0.000 1.155 86 E HN 0.442 nan 8.360 nan 0.000 0.402 87 V N 2.917 122.899 119.914 0.113 0.000 2.925 87 V HA 0.414 4.534 4.120 0.000 0.000 0.311 87 V C -0.932 175.143 176.094 -0.032 0.000 1.104 87 V CA -0.935 61.399 62.300 0.057 0.000 0.954 87 V CB 1.863 33.718 31.823 0.052 0.000 1.022 87 V HN 0.886 nan 8.190 nan 0.000 0.427 88 C N 5.445 124.695 119.300 -0.085 0.000 2.481 88 C HA 0.759 5.219 4.460 0.000 0.000 0.324 88 C C -0.816 174.085 174.990 -0.148 0.000 1.170 88 C CA -0.350 58.610 59.018 -0.096 0.000 1.361 88 C CB -0.094 27.609 27.740 -0.061 0.000 1.977 88 C HN 0.804 nan 8.230 nan 0.000 0.459 89 I N 5.909 126.399 120.570 -0.133 0.000 2.410 89 I HA 0.354 4.524 4.170 0.000 0.000 0.286 89 I C 0.195 176.287 176.117 -0.041 0.000 1.009 89 I CA 0.089 61.311 61.300 -0.131 0.000 1.111 89 I CB 1.944 39.857 38.000 -0.145 0.000 1.262 89 I HN 0.756 nan 8.210 nan 0.000 0.443 90 S N 5.827 121.514 115.700 -0.021 0.000 2.480 90 S HA 0.538 5.008 4.470 0.000 0.000 0.286 90 S C -0.618 174.064 174.600 0.138 0.000 1.180 90 S CA -0.599 57.628 58.200 0.045 0.000 1.075 90 S CB 1.480 64.684 63.200 0.006 0.000 0.996 90 S HN 0.375 nan 8.310 nan 0.000 0.487 91 F N 3.123 123.069 119.950 -0.006 0.000 2.371 91 F HA 0.633 5.160 4.527 0.000 0.000 0.329 91 F C 0.252 176.058 175.800 0.009 0.000 1.107 91 F CA -0.843 57.164 58.000 0.012 0.000 1.137 91 F CB 0.839 39.858 39.000 0.032 0.000 1.214 91 F HN 0.876 nan 8.300 nan 0.000 0.536 92 N N 3.487 121.822 118.700 -0.608 0.000 2.710 92 N HA 0.016 4.756 4.740 0.000 0.000 0.257 92 N C 0.050 175.192 175.510 -0.615 0.000 1.140 92 N CA -0.324 52.383 53.050 -0.572 0.000 0.953 92 N CB 1.524 39.880 38.487 -0.220 0.000 1.664 92 N HN 0.725 nan 8.380 nan 0.000 0.497 93 Q N 0.827 120.333 119.800 -0.489 0.000 2.170 93 Q HA -0.069 4.271 4.340 0.000 0.000 0.203 93 Q C 0.859 176.781 176.000 -0.129 0.000 0.976 93 Q CA 1.863 57.501 55.803 -0.274 0.000 0.858 93 Q CB -0.624 28.007 28.738 -0.178 0.000 0.907 93 Q HN 0.630 nan 8.270 nan 0.000 0.433 94 T N 1.151 115.633 114.554 -0.119 0.000 2.737 94 T HA -0.089 4.261 4.350 0.000 0.000 0.265 94 T C 0.262 174.932 174.700 -0.050 0.000 1.038 94 T CA 1.726 63.784 62.100 -0.070 0.000 1.144 94 T CB -0.183 68.646 68.868 -0.064 0.000 0.866 94 T HN 0.720 nan 8.240 nan 0.000 0.434 95 D N -1.202 119.172 120.400 -0.044 0.000 2.792 95 D HA 0.459 5.100 4.640 0.000 0.000 0.335 95 D C -1.848 174.485 176.300 0.055 0.000 1.353 95 D CA -0.870 53.135 54.000 0.008 0.000 0.839 95 D CB 0.171 40.966 40.800 -0.008 0.000 1.396 95 D HN -0.033 nan 8.370 nan 0.000 0.479 96 L N -0.337 120.961 121.223 0.125 0.000 2.334 96 L HA 0.720 5.060 4.340 0.000 0.000 0.276 96 L C -0.109 176.774 176.870 0.021 0.000 1.014 96 L CA -0.208 54.713 54.840 0.134 0.000 0.815 96 L CB 2.203 44.397 42.059 0.224 0.000 1.268 96 L HN 0.507 nan 8.230 nan 0.000 0.428 97 T N 3.200 117.721 114.554 -0.056 0.000 2.792 97 T HA 0.690 5.040 4.350 0.000 0.000 0.280 97 T C -0.502 174.032 174.700 -0.276 0.000 0.990 97 T CA -0.246 61.755 62.100 -0.166 0.000 0.960 97 T CB 0.912 69.713 68.868 -0.112 0.000 0.939 97 T HN 0.117 nan 8.240 nan 0.000 0.439 98 I N 3.228 123.479 120.570 -0.532 0.000 2.377 98 I HA 0.445 4.615 4.170 0.000 0.000 0.293 98 I C -0.086 175.816 176.117 -0.359 0.000 0.987 98 I CA -0.778 60.185 61.300 -0.563 0.000 1.185 98 I CB 1.391 38.863 38.000 -0.879 0.000 1.341 98 I HN 0.248 nan 8.210 nan 0.000 0.455 99 K N 6.401 126.682 120.400 -0.198 0.000 2.293 99 K HA 0.603 4.923 4.320 0.000 0.000 0.267 99 K C -0.719 175.883 176.600 0.003 0.000 1.010 99 K CA -0.221 56.024 56.287 -0.071 0.000 0.875 99 K CB 0.848 33.311 32.500 -0.063 0.000 1.106 99 K HN 0.448 nan 8.250 nan 0.000 0.450 100 L N 4.116 125.402 121.223 0.105 0.000 2.454 100 L HA 0.345 4.685 4.340 0.000 0.000 0.256 100 L C -1.210 175.687 176.870 0.044 0.000 1.136 100 L CA -2.150 52.765 54.840 0.125 0.000 0.804 100 L CB 0.530 42.682 42.059 0.155 0.000 1.181 100 L HN 0.422 nan 8.230 nan 0.000 0.469 101 P HA -0.185 nan 4.420 nan 0.000 0.216 101 P C 0.615 177.900 177.300 -0.024 0.000 1.150 101 P CA 1.237 64.326 63.100 -0.018 0.000 0.843 101 P CB 0.011 31.673 31.700 -0.063 0.000 0.787 102 D N -2.062 118.313 120.400 -0.041 0.000 2.347 102 D HA 0.039 4.679 4.640 0.000 0.000 0.215 102 D C 1.425 177.746 176.300 0.036 0.000 0.976 102 D CA 1.017 55.011 54.000 -0.010 0.000 0.884 102 D CB -0.862 39.919 40.800 -0.032 0.000 0.915 102 D HN 0.256 nan 8.370 nan 0.000 0.526 103 G N -0.538 108.296 108.800 0.056 0.000 2.163 103 G HA2 -0.271 3.689 3.960 0.000 0.000 0.213 103 G HA3 -0.271 3.689 3.960 0.000 0.000 0.213 103 G C -0.267 174.691 174.900 0.095 0.000 0.991 103 G CA -0.053 45.081 45.100 0.056 0.000 0.653 103 G HN 0.460 nan 8.290 nan 0.000 0.518 104 Y N 2.413 122.724 120.300 0.018 0.000 2.402 104 Y HA 0.564 5.114 4.550 0.000 0.000 0.333 104 Y C 0.429 176.393 175.900 0.106 0.000 1.076 104 Y CA -0.057 58.079 58.100 0.060 0.000 1.299 104 Y CB 0.600 39.098 38.460 0.063 0.000 1.197 104 Y HN 0.304 nan 8.280 nan 0.000 0.517 105 E N 6.619 126.576 120.200 -0.404 0.000 2.244 105 E HA 0.480 4.830 4.350 0.000 0.000 0.266 105 E C -1.607 174.811 176.600 -0.303 0.000 0.914 105 E CA -0.954 55.289 56.400 -0.262 0.000 0.794 105 E CB 2.272 31.858 29.700 -0.189 0.000 1.210 105 E HN 0.548 nan 8.360 nan 0.000 0.414 106 F N -1.193 118.647 119.950 -0.183 0.000 2.678 106 F HA 0.563 5.090 4.527 0.000 0.000 0.308 106 F C -1.152 174.668 175.800 0.034 0.000 1.118 106 F CA -1.176 56.782 58.000 -0.071 0.000 0.959 106 F CB 1.061 40.110 39.000 0.083 0.000 1.305 106 F HN 0.107 nan 8.300 nan 0.000 0.443 107 K N 1.528 122.035 120.400 0.179 0.000 2.106 107 K HA 0.674 4.994 4.320 0.000 0.000 0.246 107 K C -1.957 174.841 176.600 0.329 0.000 0.987 107 K CA -0.902 55.451 56.287 0.110 0.000 0.904 107 K CB 1.949 34.493 32.500 0.073 0.000 1.071 107 K HN 0.654 nan 8.250 nan 0.000 0.453 108 F N 3.222 123.224 119.950 0.086 0.000 2.573 108 F HA 0.319 4.846 4.527 0.000 0.000 0.316 108 F C -2.508 173.354 175.800 0.103 0.000 1.148 108 F CA -2.478 55.611 58.000 0.150 0.000 0.940 108 F CB 1.516 40.624 39.000 0.179 0.000 1.214 108 F HN 0.316 nan 8.300 nan 0.000 0.448 109 P HA -0.011 nan 4.420 nan 0.000 0.265 109 P C -0.715 176.413 177.300 -0.287 0.000 1.193 109 P CA 0.060 62.950 63.100 -0.350 0.000 0.765 109 P CB 0.647 32.139 31.700 -0.347 0.000 0.823 110 N N 3.341 122.004 118.700 -0.062 0.000 2.968 110 N HA 0.037 4.777 4.740 0.000 0.000 0.271 110 N C 1.181 176.707 175.510 0.027 0.000 1.174 110 N CA -0.113 52.974 53.050 0.061 0.000 1.096 110 N CB -0.325 38.225 38.487 0.105 0.000 1.403 110 N HN 0.211 nan 8.380 nan 0.000 0.522 111 R N 1.263 121.765 120.500 0.003 0.000 2.105 111 R HA -0.058 4.282 4.340 0.000 0.000 0.239 111 R C 1.250 177.576 176.300 0.042 0.000 1.135 111 R CA 1.148 57.253 56.100 0.009 0.000 0.967 111 R CB -0.058 30.249 30.300 0.012 0.000 0.861 111 R HN 0.480 nan 8.270 nan 0.000 0.442 112 L N 0.571 121.839 121.223 0.076 0.000 2.554 112 L HA 0.051 4.391 4.340 0.000 0.000 0.226 112 L C 0.088 176.999 176.870 0.068 0.000 1.137 112 L CA 0.131 55.011 54.840 0.067 0.000 0.863 112 L CB -0.482 41.621 42.059 0.074 0.000 0.985 112 L HN 0.308 nan 8.230 nan 0.000 0.451 113 N N 0.967 119.713 118.700 0.078 0.000 2.735 113 N HA -0.167 4.573 4.740 0.000 0.000 0.248 113 N C -0.100 175.473 175.510 0.106 0.000 1.083 113 N CA 0.489 53.581 53.050 0.070 0.000 0.703 113 N CB -1.327 37.181 38.487 0.034 0.000 1.005 113 N HN 0.336 nan 8.380 nan 0.000 0.550 114 L N 0.752 122.081 121.223 0.177 0.000 2.455 114 L HA 0.001 4.341 4.340 0.000 0.000 0.272 114 L C 1.517 178.603 176.870 0.360 0.000 1.174 114 L CA 0.322 55.300 54.840 0.231 0.000 0.869 114 L CB 0.439 42.633 42.059 0.225 0.000 1.130 114 L HN 0.009 nan 8.230 nan 0.000 0.474 115 E N 1.779 122.135 120.200 0.261 0.000 2.474 115 E HA 0.325 4.675 4.350 0.000 0.000 0.195 115 E C -0.321 176.524 176.600 0.410 0.000 1.039 115 E CA 0.003 56.545 56.400 0.237 0.000 0.881 115 E CB 0.744 30.510 29.700 0.110 0.000 0.970 115 E HN 0.621 nan 8.360 nan 0.000 0.486 116 A N 0.433 123.498 122.820 0.408 0.000 2.547 116 A HA 0.431 4.751 4.320 0.000 0.000 0.298 116 A C -1.200 176.349 177.584 -0.057 0.000 1.062 116 A CA -0.700 51.477 52.037 0.233 0.000 0.748 116 A CB 0.634 19.720 19.000 0.143 0.000 1.288 116 A HN 0.094 nan 8.150 nan 0.000 0.396 117 I N 2.785 123.167 120.570 -0.314 0.000 2.342 117 I HA 0.254 4.424 4.170 0.000 0.000 0.291 117 I C 0.343 176.416 176.117 -0.074 0.000 1.010 117 I CA -0.479 60.658 61.300 -0.271 0.000 1.308 117 I CB 1.246 38.985 38.000 -0.434 0.000 1.400 117 I HN 0.713 nan 8.210 nan 0.000 0.488 118 N N 4.428 123.133 118.700 0.007 0.000 2.181 118 N HA 0.052 4.792 4.740 0.000 0.000 0.207 118 N C -0.713 174.874 175.510 0.128 0.000 1.182 118 N CA 0.122 53.204 53.050 0.053 0.000 0.893 118 N CB 0.998 39.516 38.487 0.053 0.000 1.032 118 N HN 0.514 nan 8.380 nan 0.000 0.513 119 Y N 0.928 121.224 120.300 -0.007 0.000 2.446 119 Y HA 0.589 5.139 4.550 0.000 0.000 0.345 119 Y C -1.341 174.578 175.900 0.032 0.000 0.984 119 Y CA -1.112 56.998 58.100 0.016 0.000 1.058 119 Y CB 1.291 39.757 38.460 0.010 0.000 1.220 119 Y HN -0.152 nan 8.280 nan 0.000 0.455 120 L N 4.490 125.418 121.223 -0.490 0.000 2.445 120 L HA 0.802 5.142 4.340 0.000 0.000 0.262 120 L C -1.516 175.027 176.870 -0.546 0.000 0.974 120 L CA -0.197 54.454 54.840 -0.316 0.000 0.822 120 L CB 2.287 44.282 42.059 -0.107 0.000 1.339 120 L HN 0.596 nan 8.230 nan 0.000 0.409 121 S N 2.972 118.529 115.700 -0.239 0.000 2.535 121 S HA 0.951 5.421 4.470 0.000 0.000 0.272 121 S C -1.389 173.254 174.600 0.071 0.000 1.149 121 S CA 0.123 58.252 58.200 -0.119 0.000 0.888 121 S CB 1.337 64.515 63.200 -0.036 0.000 1.110 121 S HN 1.243 nan 8.310 nan 0.000 0.463 122 A N 2.281 125.168 122.820 0.111 0.000 2.350 122 A HA 1.061 5.381 4.320 0.000 0.000 0.318 122 A C 0.401 178.108 177.584 0.206 0.000 1.132 122 A CA -0.222 51.937 52.037 0.204 0.000 0.811 122 A CB 1.318 20.474 19.000 0.259 0.000 1.313 122 A HN 1.685 nan 8.150 nan 0.000 0.454 123 G N -1.775 107.176 108.800 0.251 0.000 2.554 123 G HA2 0.739 4.700 3.960 0.000 0.000 0.306 123 G HA3 0.739 4.700 3.960 0.000 0.000 0.306 123 G C 0.212 175.261 174.900 0.248 0.000 1.320 123 G CA 0.472 45.703 45.100 0.218 0.000 0.800 123 G HN 2.491 nan 8.290 nan 0.000 0.481 124 G N -0.567 108.354 108.800 0.202 0.000 2.645 124 G HA2 -0.127 3.833 3.960 0.000 0.000 0.246 124 G HA3 -0.127 3.833 3.960 0.000 0.000 0.246 124 G C -0.392 174.637 174.900 0.215 0.000 1.322 124 G CA 0.202 45.427 45.100 0.207 0.000 0.898 124 G HN 0.942 nan 8.290 nan 0.000 0.573 125 D N 0.669 121.201 120.400 0.220 0.000 2.558 125 D HA 0.477 5.117 4.640 0.000 0.000 0.221 125 D C -0.409 176.012 176.300 0.202 0.000 1.143 125 D CA 0.718 54.808 54.000 0.150 0.000 1.010 125 D CB 0.163 41.004 40.800 0.069 0.000 1.068 125 D HN 0.380 nan 8.370 nan 0.000 0.511 126 F N 0.664 120.597 119.950 -0.028 0.000 2.665 126 F HA 0.302 4.829 4.527 0.000 0.000 0.308 126 F C -1.540 174.217 175.800 -0.072 0.000 1.112 126 F CA -0.948 56.975 58.000 -0.128 0.000 0.972 126 F CB 1.701 40.620 39.000 -0.136 0.000 1.295 126 F HN -0.273 nan 8.300 nan 0.000 0.440 127 K N 6.639 126.565 120.400 -0.790 0.000 2.559 127 K HA 0.472 4.792 4.320 0.000 0.000 0.249 127 K C -0.912 175.180 176.600 -0.847 0.000 0.958 127 K CA -0.589 55.345 56.287 -0.588 0.000 0.901 127 K CB 1.859 34.163 32.500 -0.327 0.000 1.124 127 K HN 0.551 nan 8.250 nan 0.000 0.437 128 I N 4.249 124.445 120.570 -0.622 0.000 2.662 128 I HA -0.082 4.088 4.170 0.000 0.000 0.285 128 I C 1.051 177.015 176.117 -0.255 0.000 1.161 128 I CA 0.378 61.431 61.300 -0.413 0.000 1.415 128 I CB 0.385 38.316 38.000 -0.115 0.000 1.385 128 I HN 0.437 nan 8.210 nan 0.000 0.552 129 K N 4.510 124.780 120.400 -0.217 0.000 2.367 129 K HA 0.221 4.541 4.320 0.000 0.000 0.195 129 K C -0.129 176.423 176.600 -0.080 0.000 1.060 129 K CA 0.321 56.527 56.287 -0.135 0.000 1.022 129 K CB 0.322 32.746 32.500 -0.126 0.000 0.894 129 K HN 0.648 nan 8.250 nan 0.000 0.540 130 C N 0.167 119.426 119.300 -0.068 0.000 3.181 130 C HA 0.544 5.004 4.460 0.000 0.000 0.362 130 C C -1.744 173.207 174.990 -0.065 0.000 1.125 130 C CA -0.616 58.371 59.018 -0.051 0.000 1.265 130 C CB 0.955 28.670 27.740 -0.041 0.000 1.632 130 C HN 0.020 nan 8.230 nan 0.000 0.525 131 V N 4.501 124.357 119.914 -0.095 0.000 2.443 131 V HA 0.847 4.968 4.120 0.000 0.000 0.293 131 V C 0.295 176.196 176.094 -0.322 0.000 1.021 131 V CA -0.034 62.139 62.300 -0.212 0.000 0.848 131 V CB 1.329 33.032 31.823 -0.201 0.000 0.998 131 V HN 1.288 nan 8.190 nan 0.000 0.424 132 A N 4.734 127.316 122.820 -0.397 0.000 2.343 132 A HA 0.919 5.239 4.320 0.000 0.000 0.316 132 A C -1.114 176.187 177.584 -0.471 0.000 1.104 132 A CA -0.390 51.453 52.037 -0.324 0.000 0.768 132 A CB 0.817 19.743 19.000 -0.123 0.000 1.213 132 A HN 0.614 nan 8.150 nan 0.000 0.456 133 F N 1.480 121.434 119.950 0.006 0.000 2.405 133 F HA 0.544 5.071 4.527 -0.000 0.000 0.355 133 F C 0.752 176.558 175.800 0.011 0.000 1.121 133 F CA 0.199 58.204 58.000 0.008 0.000 1.112 133 F CB 1.374 40.378 39.000 0.007 0.000 1.126 133 F HN 0.670 nan 8.300 nan 0.000 0.481 134 E N 0.000 120.278 120.200 0.130 0.000 2.725 134 E HA 0.000 4.350 4.350 0.000 0.000 0.291 134 E CA 0.000 56.451 56.400 0.084 0.000 0.976 134 E CB 0.000 29.722 29.700 0.036 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440