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 1jy5_1_A DATA FIRST_RESID 2 DATA SEQUENCE HKEFDYFTLA LTWSGTEcLX XXXScPTNAc SRSEVETGFT IKGLWPDYDD DATA SEQUENCE GTWPSccEGA KYDQNEISIL SNDLSKYWPS YScPSSSAcG SFDASDLAYE DATA SEQUENCE WAKHGTcSSP VLGNQYEYFS TTLMLYFKYN ISEILSESGY LPSNTAEYKV DATA SEQUENCE EGIMSAIQSA LRVTPVVKcK SDAVEQVQIc FDKTLQLQEc PSTASTcPSL DATA SEQUENCE VSLPIKN 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.375 175.328 0.078 0.000 0.993 2 H CA 0.000 56.081 56.048 0.056 0.000 1.023 2 H CB 0.000 29.819 29.762 0.095 0.000 1.292 3 K N 1.229 121.695 120.400 0.110 0.000 2.401 3 K HA 0.033 4.353 4.320 0.000 0.000 0.278 3 K C 0.092 176.813 176.600 0.202 0.000 1.018 3 K CA -0.149 56.165 56.287 0.045 0.000 0.981 3 K CB 0.852 33.306 32.500 -0.076 0.000 0.933 3 K HN 0.633 nan 8.250 nan 0.000 0.477 4 E N 3.700 123.938 120.200 0.064 0.000 2.413 4 E HA -0.029 4.321 4.350 0.000 0.000 0.263 4 E C -0.351 176.397 176.600 0.247 0.000 1.015 4 E CA -0.389 56.064 56.400 0.089 0.000 0.916 4 E CB 0.344 29.995 29.700 -0.081 0.000 0.947 4 E HN 0.407 nan 8.360 nan 0.000 0.440 5 F N 2.378 122.404 119.950 0.127 0.000 2.539 5 F HA 0.088 4.615 4.527 0.000 0.000 0.340 5 F C 0.648 176.464 175.800 0.026 0.000 1.185 5 F CA -0.395 57.603 58.000 -0.002 0.000 1.333 5 F CB 0.475 39.311 39.000 -0.273 0.000 1.152 5 F HN 0.382 nan 8.300 nan 0.000 0.602 6 D N 0.282 120.751 120.400 0.116 0.000 2.259 6 D HA 0.038 4.678 4.640 0.000 0.000 0.216 6 D C -0.234 176.137 176.300 0.119 0.000 0.961 6 D CA 1.550 55.600 54.000 0.084 0.000 0.878 6 D CB 0.040 41.026 40.800 0.311 0.000 1.009 6 D HN 0.670 nan 8.370 nan 0.000 0.490 7 Y N -2.120 118.289 120.300 0.182 0.000 2.670 7 Y HA 0.562 5.112 4.550 0.000 0.000 0.334 7 Y C -1.539 174.516 175.900 0.259 0.000 1.185 7 Y CA -1.673 56.543 58.100 0.193 0.000 1.053 7 Y CB 0.508 39.065 38.460 0.162 0.000 1.298 7 Y HN -0.342 nan 8.280 nan 0.000 0.459 8 F N 0.900 121.114 119.950 0.439 0.000 2.421 8 F HA 0.591 5.118 4.527 0.000 0.000 0.337 8 F C 0.023 176.013 175.800 0.317 0.000 1.105 8 F CA -0.674 57.475 58.000 0.248 0.000 1.049 8 F CB 2.207 41.364 39.000 0.261 0.000 1.139 8 F HN 0.485 nan 8.300 nan 0.000 0.479 9 T N 4.940 119.701 114.554 0.345 0.000 2.770 9 T HA 0.338 4.689 4.350 0.000 0.000 0.283 9 T C -1.008 173.628 174.700 -0.107 0.000 0.988 9 T CA -0.443 61.770 62.100 0.188 0.000 0.957 9 T CB 0.944 69.920 68.868 0.180 0.000 0.930 9 T HN 0.296 nan 8.240 nan 0.000 0.443 10 L N 4.723 125.900 121.223 -0.077 0.000 2.255 10 L HA 0.750 5.090 4.340 0.000 0.000 0.289 10 L C -0.062 176.557 176.870 -0.419 0.000 1.046 10 L CA -0.423 54.261 54.840 -0.260 0.000 0.816 10 L CB -0.039 42.007 42.059 -0.023 0.000 1.197 10 L HN 0.678 nan 8.230 nan 0.000 0.427 11 A N 6.589 128.965 122.820 -0.740 0.000 2.290 11 A HA 0.757 5.077 4.320 0.000 0.000 0.310 11 A C -0.900 176.423 177.584 -0.435 0.000 1.202 11 A CA -0.538 51.092 52.037 -0.677 0.000 0.837 11 A CB 0.440 18.721 19.000 -1.198 0.000 1.139 11 A HN 0.742 nan 8.150 nan 0.000 0.509 12 L N 1.701 122.783 121.223 -0.235 0.000 2.362 12 L HA 0.549 4.889 4.340 0.000 0.000 0.271 12 L C -0.162 176.826 176.870 0.196 0.000 1.002 12 L CA -0.566 54.244 54.840 -0.049 0.000 0.818 12 L CB 2.470 44.465 42.059 -0.107 0.000 1.298 12 L HN 0.650 nan 8.230 nan 0.000 0.420 13 T N 0.666 115.382 114.554 0.271 0.000 2.794 13 T HA 0.184 4.534 4.350 0.000 0.000 0.280 13 T C -0.717 174.138 174.700 0.258 0.000 0.987 13 T CA -0.298 61.957 62.100 0.259 0.000 0.993 13 T CB 1.341 70.292 68.868 0.138 0.000 0.939 13 T HN 0.452 nan 8.240 nan 0.000 0.449 14 W N 4.511 125.770 121.300 -0.068 0.000 2.481 14 W HA 0.178 4.838 4.660 0.000 0.000 0.320 14 W C 1.255 177.565 176.519 -0.348 0.000 1.209 14 W CA -0.660 56.438 57.345 -0.412 0.000 1.400 14 W CB 0.651 29.837 29.460 -0.457 0.000 1.361 14 W HN 0.956 nan 8.180 nan 0.000 0.456 15 S N 3.278 118.517 115.700 -0.767 0.000 2.387 15 S HA -0.221 4.249 4.470 0.000 0.000 0.230 15 S C 1.927 176.163 174.600 -0.607 0.000 1.035 15 S CA 1.669 59.411 58.200 -0.765 0.000 1.014 15 S CB -0.702 62.251 63.200 -0.412 0.000 0.836 15 S HN 0.622 nan 8.310 nan 0.000 0.466 16 G N 0.933 109.324 108.800 -0.683 0.000 2.432 16 G HA2 -0.097 3.863 3.960 0.000 0.000 0.219 16 G HA3 -0.097 3.863 3.960 0.000 0.000 0.219 16 G C 1.427 176.333 174.900 0.010 0.000 1.135 16 G CA 1.294 46.263 45.100 -0.218 0.000 0.767 16 G HN 0.585 nan 8.290 nan 0.000 0.550 17 T N 0.141 114.780 114.554 0.141 0.000 3.055 17 T HA 0.059 4.410 4.350 0.000 0.000 0.265 17 T C 2.021 176.708 174.700 -0.021 0.000 1.111 17 T CA 1.064 63.232 62.100 0.113 0.000 1.118 17 T CB 0.128 69.103 68.868 0.179 0.000 0.909 17 T HN 0.227 nan 8.240 nan 0.000 0.501 18 E N 0.043 120.141 120.200 -0.170 0.000 2.442 18 E HA 0.090 4.440 4.350 0.000 0.000 0.195 18 E C 0.509 177.040 176.600 -0.116 0.000 1.030 18 E CA 0.125 56.395 56.400 -0.215 0.000 0.869 18 E CB -0.034 29.308 29.700 -0.596 0.000 0.857 18 E HN 0.379 nan 8.360 nan 0.000 0.505 19 c N 1.003 119.542 118.600 -0.101 0.000 2.513 19 c HA 0.466 5.036 4.570 0.000 0.000 0.281 19 c C 0.300 174.390 174.090 0.000 0.000 1.501 19 c CA -0.878 55.440 56.329 -0.018 0.000 1.749 19 c CB -1.234 41.274 42.510 -0.004 0.000 2.955 19 c HN 0.222 nan 8.230 nan 0.000 0.532 26 c N 2.885 121.478 118.600 -0.012 0.000 3.275 26 c HA 0.601 5.171 4.570 0.000 0.000 0.345 26 c C -2.391 171.684 174.090 -0.026 0.000 1.257 26 c CA -1.054 55.263 56.329 -0.019 0.000 1.203 26 c CB 0.183 42.680 42.510 -0.021 0.000 1.492 26 c HN 0.580 nan 8.230 nan 0.000 0.484 27 P HA -0.048 nan 4.420 nan 0.000 0.219 27 P C 1.531 178.803 177.300 -0.048 0.000 1.146 27 P CA 2.212 65.291 63.100 -0.035 0.000 0.808 27 P CB 0.098 31.780 31.700 -0.031 0.000 0.779 28 T N -1.567 112.959 114.554 -0.047 0.000 2.867 28 T HA -0.080 4.270 4.350 0.000 0.000 0.268 28 T C 1.014 175.664 174.700 -0.084 0.000 1.057 28 T CA 0.646 62.709 62.100 -0.062 0.000 1.136 28 T CB -0.782 68.056 68.868 -0.050 0.000 0.874 28 T HN 0.096 nan 8.240 nan 0.000 0.466 29 N N 1.499 120.161 118.700 -0.063 0.000 2.452 29 N HA 0.219 4.959 4.740 0.000 0.000 0.266 29 N C 0.685 176.144 175.510 -0.086 0.000 1.175 29 N CA -0.019 52.992 53.050 -0.063 0.000 0.945 29 N CB 1.126 39.605 38.487 -0.014 0.000 1.063 29 N HN 0.225 nan 8.380 nan 0.000 0.472 30 A N 3.200 125.917 122.820 -0.172 0.000 2.208 30 A HA -0.007 4.313 4.320 0.000 0.000 0.209 30 A C 2.085 179.669 177.584 0.000 0.000 1.161 30 A CA 0.122 52.062 52.037 -0.161 0.000 0.782 30 A CB -0.324 18.445 19.000 -0.385 0.000 0.816 30 A HN 0.826 nan 8.150 nan 0.000 0.477 31 c N 0.309 118.959 118.600 0.084 0.000 2.422 31 c HA -0.063 4.507 4.570 0.000 0.000 0.286 31 c C 3.050 177.167 174.090 0.045 0.000 1.412 31 c CA 1.309 57.707 56.329 0.114 0.000 1.786 31 c CB -1.272 41.309 42.510 0.119 0.000 1.835 31 c HN 0.803 nan 8.230 nan 0.000 0.533 32 S N 0.408 116.119 115.700 0.018 0.000 2.496 32 S HA 0.030 4.500 4.470 0.000 0.000 0.224 32 S C 0.857 175.455 174.600 -0.004 0.000 0.996 32 S CA 0.091 58.294 58.200 0.004 0.000 0.927 32 S CB -0.391 62.806 63.200 -0.004 0.000 0.774 32 S HN 0.653 nan 8.310 nan 0.000 0.524 33 R N 2.926 123.421 120.500 -0.010 0.000 3.247 33 R HA 0.199 4.539 4.340 0.000 0.000 0.212 33 R C 1.367 177.660 176.300 -0.012 0.000 1.604 33 R CA 0.397 56.486 56.100 -0.018 0.000 1.279 33 R CB -0.247 30.031 30.300 -0.036 0.000 1.277 33 R HN 0.611 nan 8.270 nan 0.000 0.669 34 S N 1.323 117.018 115.700 -0.008 0.000 2.419 34 S HA -0.241 4.229 4.470 0.000 0.000 0.233 34 S C 1.656 176.251 174.600 -0.009 0.000 1.016 34 S CA 1.270 59.467 58.200 -0.006 0.000 0.974 34 S CB -0.049 63.149 63.200 -0.003 0.000 0.786 34 S HN 0.723 nan 8.310 nan 0.000 0.492 35 E N 1.115 121.308 120.200 -0.011 0.000 2.153 35 E HA -0.042 4.308 4.350 0.000 0.000 0.194 35 E C 0.148 176.741 176.600 -0.012 0.000 0.988 35 E CA 0.789 57.183 56.400 -0.010 0.000 0.811 35 E CB -0.563 29.129 29.700 -0.012 0.000 0.746 35 E HN 0.398 nan 8.360 nan 0.000 0.466 36 V N 2.525 122.427 119.914 -0.020 0.000 2.555 36 V HA 0.018 4.138 4.120 0.000 0.000 0.286 36 V C 0.386 176.465 176.094 -0.024 0.000 1.044 36 V CA -0.275 62.011 62.300 -0.024 0.000 1.026 36 V CB 1.038 32.837 31.823 -0.039 0.000 0.981 36 V HN 0.250 nan 8.190 nan 0.000 0.480 37 E N 2.993 123.183 120.200 -0.017 0.000 2.390 37 E HA 0.119 4.469 4.350 0.000 0.000 0.261 37 E C -0.235 176.310 176.600 -0.092 0.000 1.076 37 E CA -0.531 55.851 56.400 -0.030 0.000 0.905 37 E CB 0.777 30.477 29.700 -0.000 0.000 0.984 37 E HN 0.732 nan 8.360 nan 0.000 0.427 38 T N 1.958 116.424 114.554 -0.146 0.000 2.901 38 T HA 0.521 4.871 4.350 0.000 0.000 0.301 38 T C 0.108 174.480 174.700 -0.546 0.000 1.012 38 T CA 0.298 62.188 62.100 -0.350 0.000 1.135 38 T CB 1.057 69.744 68.868 -0.303 0.000 0.936 38 T HN 0.676 nan 8.240 nan 0.000 0.539 39 G N 1.335 109.588 108.800 -0.912 0.000 2.321 39 G HA2 0.435 4.396 3.960 0.000 0.000 0.296 39 G HA3 0.435 4.396 3.960 0.000 0.000 0.296 39 G C -1.675 172.803 174.900 -0.703 0.000 1.287 39 G CA -1.060 43.498 45.100 -0.903 0.000 0.846 39 G HN 0.518 nan 8.290 nan 0.000 0.508 40 F N 1.604 121.526 119.950 -0.047 0.000 2.412 40 F HA 0.560 5.087 4.527 0.000 0.000 0.348 40 F C 1.317 177.255 175.800 0.231 0.000 1.102 40 F CA 0.500 58.581 58.000 0.136 0.000 1.196 40 F CB 1.964 41.107 39.000 0.238 0.000 1.144 40 F HN 0.564 nan 8.300 nan 0.000 0.541 41 T N 0.627 115.388 114.554 0.346 0.000 2.907 41 T HA 0.642 4.992 4.350 0.000 0.000 0.290 41 T C -0.400 174.270 174.700 -0.050 0.000 1.066 41 T CA -0.991 61.202 62.100 0.156 0.000 1.012 41 T CB 1.341 70.306 68.868 0.161 0.000 1.184 41 T HN 0.343 nan 8.240 nan 0.000 0.522 42 I N 2.206 122.506 120.570 -0.450 0.000 2.533 42 I HA 0.233 4.403 4.170 0.000 0.000 0.284 42 I C 1.383 177.081 176.117 -0.697 0.000 1.109 42 I CA -0.396 60.446 61.300 -0.764 0.000 1.412 42 I CB 1.079 38.229 38.000 -1.417 0.000 1.396 42 I HN 0.740 nan 8.210 nan 0.000 0.543 43 K N 5.194 125.309 120.400 -0.476 0.000 2.121 43 K HA 0.321 4.641 4.320 0.000 0.000 0.203 43 K C 0.432 176.935 176.600 -0.163 0.000 1.041 43 K CA 0.910 57.100 56.287 -0.161 0.000 0.969 43 K CB 0.258 32.724 32.500 -0.058 0.000 0.799 43 K HN 0.812 nan 8.250 nan 0.000 0.456 44 G N -0.447 108.039 108.800 -0.524 0.000 2.451 44 G HA2 0.403 4.363 3.960 0.000 0.000 0.292 44 G HA3 0.403 4.363 3.960 0.000 0.000 0.292 44 G C -2.291 172.172 174.900 -0.727 0.000 1.427 44 G CA -0.608 44.274 45.100 -0.363 0.000 0.792 44 G HN 0.159 nan 8.290 nan 0.000 0.498 45 L N 0.657 121.691 121.223 -0.316 0.000 2.342 45 L HA 0.807 5.147 4.340 0.000 0.000 0.276 45 L C -1.419 175.487 176.870 0.060 0.000 0.997 45 L CA -1.145 53.515 54.840 -0.300 0.000 0.838 45 L CB 0.722 42.564 42.059 -0.363 0.000 1.224 45 L HN 0.525 nan 8.230 nan 0.000 0.416 46 W N 6.092 127.318 121.300 -0.124 0.000 2.376 46 W HA 0.471 5.131 4.660 0.000 0.000 0.312 46 W C -2.443 173.951 176.519 -0.207 0.000 1.060 46 W CA -3.202 53.955 57.345 -0.312 0.000 1.221 46 W CB 0.888 29.947 29.460 -0.668 0.000 1.281 46 W HN 0.407 nan 8.180 nan 0.000 0.456 47 P HA 0.091 nan 4.420 nan 0.000 0.276 47 P C -0.238 176.857 177.300 -0.342 0.000 1.243 47 P CA 0.609 63.334 63.100 -0.625 0.000 0.768 47 P CB 1.151 32.239 31.700 -1.019 0.000 0.856 48 D N 1.718 121.876 120.400 -0.403 0.000 2.493 48 D HA 0.332 4.972 4.640 0.000 0.000 0.239 48 D C -0.541 175.547 176.300 -0.353 0.000 1.049 48 D CA -0.286 53.462 54.000 -0.420 0.000 1.008 48 D CB 1.315 41.764 40.800 -0.585 0.000 1.398 48 D HN 0.275 nan 8.370 nan 0.000 0.513 49 Y N 0.420 120.751 120.300 0.051 0.000 2.420 49 Y HA 0.127 4.678 4.550 0.000 0.000 0.334 49 Y C 1.375 177.461 175.900 0.310 0.000 1.094 49 Y CA -0.930 57.258 58.100 0.146 0.000 1.126 49 Y CB 1.493 40.034 38.460 0.134 0.000 1.217 49 Y HN 0.198 nan 8.280 nan 0.000 0.462 50 D N 0.886 121.592 120.400 0.509 0.000 2.221 50 D HA -0.171 4.469 4.640 0.000 0.000 0.204 50 D C 1.176 177.649 176.300 0.288 0.000 0.982 50 D CA 1.533 55.784 54.000 0.418 0.000 0.857 50 D CB -0.162 40.784 40.800 0.242 0.000 0.934 50 D HN 0.703 nan 8.370 nan 0.000 0.475 51 D N -0.818 119.727 120.400 0.241 0.000 2.363 51 D HA 0.070 4.710 4.640 0.000 0.000 0.226 51 D C 1.499 177.914 176.300 0.192 0.000 1.020 51 D CA 0.813 54.910 54.000 0.162 0.000 0.892 51 D CB -0.167 40.683 40.800 0.084 0.000 0.900 51 D HN 0.228 nan 8.370 nan 0.000 0.531 52 G N -0.489 108.486 108.800 0.292 0.000 2.175 52 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 52 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 52 G C 0.520 175.644 174.900 0.372 0.000 0.982 52 G CA 0.548 45.838 45.100 0.316 0.000 0.641 52 G HN 0.817 nan 8.290 nan 0.000 0.527 53 T N -2.156 112.583 114.554 0.307 0.000 2.889 53 T HA 0.789 5.139 4.350 0.000 0.000 0.278 53 T C -0.210 174.704 174.700 0.357 0.000 0.995 53 T CA -0.057 62.105 62.100 0.104 0.000 0.966 53 T CB 2.066 70.915 68.868 -0.032 0.000 1.237 53 T HN 1.708 nan 8.240 nan 0.000 0.591 54 W N -1.326 120.025 121.300 0.085 0.000 3.153 54 W HA 0.655 5.315 4.660 0.000 0.000 0.316 54 W C -3.232 173.110 176.519 -0.296 0.000 1.255 54 W CA -2.094 55.079 57.345 -0.287 0.000 1.192 54 W CB -0.186 29.136 29.460 -0.230 0.000 1.400 54 W HN 0.628 nan 8.180 nan 0.000 0.568 55 P HA 0.385 nan 4.420 nan 0.000 0.278 55 P C -0.611 176.601 177.300 -0.147 0.000 1.238 55 P CA -0.076 62.879 63.100 -0.242 0.000 0.794 55 P CB 1.881 33.402 31.700 -0.297 0.000 0.955 56 S N 0.012 115.566 115.700 -0.243 0.000 2.541 56 S HA 0.349 4.819 4.470 0.000 0.000 0.271 56 S C -0.490 173.919 174.600 -0.319 0.000 1.133 56 S CA -0.527 57.517 58.200 -0.261 0.000 0.876 56 S CB 0.304 63.390 63.200 -0.190 0.000 1.105 56 S HN 0.620 nan 8.310 nan 0.000 0.470 57 c N 1.369 119.747 118.600 -0.370 0.000 4.056 57 c HA -0.142 4.428 4.570 0.000 0.000 0.302 57 c C 1.123 175.041 174.090 -0.288 0.000 1.356 57 c CA -0.190 55.943 56.329 -0.325 0.000 2.074 57 c CB -3.406 38.951 42.510 -0.255 0.000 1.328 57 c HN 0.942 nan 8.230 nan 0.000 0.684 58 c N 1.351 119.750 118.600 -0.335 0.000 2.553 58 c HA 0.415 4.985 4.570 0.000 0.000 0.345 58 c C 1.086 175.074 174.090 -0.170 0.000 1.369 58 c CA -0.442 55.726 56.329 -0.269 0.000 2.447 58 c CB 0.325 42.660 42.510 -0.293 0.000 2.358 58 c HN 0.587 nan 8.230 nan 0.000 0.676 59 E N 0.458 120.623 120.200 -0.058 0.000 2.404 59 E HA 0.484 4.834 4.350 0.000 0.000 0.261 59 E C 0.393 176.992 176.600 -0.003 0.000 1.074 59 E CA 0.774 57.169 56.400 -0.009 0.000 0.917 59 E CB 0.523 30.248 29.700 0.042 0.000 0.965 59 E HN 1.029 nan 8.360 nan 0.000 0.433 60 G N -0.557 108.274 108.800 0.052 0.000 2.350 60 G HA2 0.377 4.337 3.960 0.000 0.000 0.304 60 G HA3 0.377 4.337 3.960 0.000 0.000 0.304 60 G C -1.051 173.986 174.900 0.229 0.000 1.421 60 G CA -0.430 44.756 45.100 0.144 0.000 0.934 60 G HN 0.565 nan 8.290 nan 0.000 0.632 61 A N 0.336 123.348 122.820 0.320 0.000 2.483 61 A HA 0.551 4.871 4.320 0.000 0.000 0.238 61 A C 1.034 178.857 177.584 0.398 0.000 1.070 61 A CA 0.815 53.011 52.037 0.266 0.000 0.770 61 A CB 0.023 19.128 19.000 0.174 0.000 1.008 61 A HN 1.312 nan 8.150 nan 0.000 0.497 62 K N 1.361 121.915 120.400 0.258 0.000 2.276 62 K HA 0.130 4.450 4.320 0.000 0.000 0.259 62 K C -0.387 176.372 176.600 0.265 0.000 1.001 62 K CA -0.403 56.066 56.287 0.303 0.000 0.927 62 K CB 0.284 32.889 32.500 0.175 0.000 0.969 62 K HN 0.546 nan 8.250 nan 0.000 0.490 63 Y N 1.653 122.082 120.300 0.216 0.000 2.805 63 Y HA -0.083 4.467 4.550 0.000 0.000 0.331 63 Y C -0.664 175.192 175.900 -0.072 0.000 1.241 63 Y CA 0.534 58.633 58.100 -0.002 0.000 1.546 63 Y CB 0.319 38.862 38.460 0.139 0.000 1.248 63 Y HN 0.751 nan 8.280 nan 0.000 0.559 64 D N 5.137 125.051 120.400 -0.811 0.000 2.389 64 D HA 0.107 4.747 4.640 0.000 0.000 0.256 64 D C 0.479 176.303 176.300 -0.793 0.000 1.239 64 D CA -0.553 53.071 54.000 -0.627 0.000 0.925 64 D CB 0.968 41.572 40.800 -0.327 0.000 1.145 64 D HN 0.685 nan 8.370 nan 0.000 0.542 65 Q N 2.557 121.843 119.800 -0.856 0.000 2.248 65 Q HA -0.201 4.139 4.340 0.000 0.000 0.208 65 Q C 0.868 176.680 176.000 -0.314 0.000 0.984 65 Q CA 1.519 56.986 55.803 -0.560 0.000 0.875 65 Q CB -0.354 28.219 28.738 -0.275 0.000 0.910 65 Q HN 0.329 nan 8.270 nan 0.000 0.433 66 N N 0.556 119.103 118.700 -0.256 0.000 2.166 66 N HA -0.140 4.600 4.740 0.000 0.000 0.186 66 N C 1.438 176.862 175.510 -0.144 0.000 1.019 66 N CA 1.424 54.378 53.050 -0.161 0.000 0.856 66 N CB -0.088 38.321 38.487 -0.131 0.000 0.993 66 N HN 0.441 nan 8.380 nan 0.000 0.426 67 E N 0.970 121.062 120.200 -0.181 0.000 2.204 67 E HA -0.118 4.232 4.350 0.000 0.000 0.195 67 E C 1.673 178.274 176.600 0.001 0.000 0.990 67 E CA 0.724 57.057 56.400 -0.111 0.000 0.821 67 E CB 0.010 29.617 29.700 -0.156 0.000 0.750 67 E HN 0.621 nan 8.360 nan 0.000 0.477 68 I N -1.626 118.901 120.570 -0.072 0.000 3.856 68 I HA 0.178 4.348 4.170 0.000 0.000 0.330 68 I C 1.706 177.811 176.117 -0.021 0.000 1.546 68 I CA -0.035 61.270 61.300 0.009 0.000 1.132 68 I CB 0.266 38.151 38.000 -0.191 0.000 1.157 68 I HN -0.205 nan 8.210 nan 0.000 0.440 69 S N 2.958 118.636 115.700 -0.037 0.000 2.387 69 S HA -0.248 4.222 4.470 0.000 0.000 0.230 69 S C 1.945 176.549 174.600 0.007 0.000 1.035 69 S CA 1.656 59.834 58.200 -0.036 0.000 1.014 69 S CB -0.883 62.289 63.200 -0.046 0.000 0.836 69 S HN 0.797 nan 8.310 nan 0.000 0.466 70 I N -1.502 119.100 120.570 0.053 0.000 3.176 70 I HA 0.187 4.357 4.170 0.000 0.000 0.275 70 I C 1.569 177.751 176.117 0.107 0.000 1.298 70 I CA 0.873 62.219 61.300 0.077 0.000 1.445 70 I CB -0.363 37.690 38.000 0.089 0.000 1.075 70 I HN 0.221 nan 8.210 nan 0.000 0.482 71 L N 0.969 122.251 121.223 0.099 0.000 2.640 71 L HA 0.112 4.452 4.340 0.000 0.000 0.230 71 L C 2.600 179.490 176.870 0.032 0.000 1.123 71 L CA 0.541 55.428 54.840 0.078 0.000 0.900 71 L CB -0.153 41.923 42.059 0.028 0.000 1.146 71 L HN 0.357 nan 8.230 nan 0.000 0.484 72 S N 0.286 115.987 115.700 0.001 0.000 2.372 72 S HA -0.244 4.227 4.470 0.000 0.000 0.227 72 S C 1.703 176.304 174.600 0.001 0.000 1.044 72 S CA 1.657 59.842 58.200 -0.025 0.000 1.050 72 S CB -0.435 62.746 63.200 -0.031 0.000 0.901 72 S HN 0.476 nan 8.310 nan 0.000 0.447 73 N N 1.970 120.689 118.700 0.031 0.000 2.142 73 N HA -0.061 4.679 4.740 0.000 0.000 0.186 73 N C 1.400 176.958 175.510 0.080 0.000 1.023 73 N CA 1.513 54.586 53.050 0.039 0.000 0.852 73 N CB -0.574 37.944 38.487 0.050 0.000 0.998 73 N HN 0.545 nan 8.380 nan 0.000 0.424 74 D N 0.907 121.409 120.400 0.169 0.000 2.149 74 D HA -0.023 4.617 4.640 0.000 0.000 0.201 74 D C 2.119 178.584 176.300 0.275 0.000 0.972 74 D CA 0.447 54.658 54.000 0.351 0.000 0.835 74 D CB 0.063 41.116 40.800 0.423 0.000 0.966 74 D HN 0.226 nan 8.370 nan 0.000 0.476 75 L N 0.543 121.851 121.223 0.142 0.000 2.217 75 L HA -0.094 4.246 4.340 0.000 0.000 0.211 75 L C 2.550 179.450 176.870 0.049 0.000 1.107 75 L CA 0.515 55.420 54.840 0.108 0.000 0.783 75 L CB -0.241 41.780 42.059 -0.064 0.000 0.919 75 L HN -0.035 nan 8.230 nan 0.000 0.442 76 S N -0.164 115.530 115.700 -0.010 0.000 2.406 76 S HA -0.189 4.281 4.470 0.000 0.000 0.228 76 S C 2.021 176.555 174.600 -0.110 0.000 1.020 76 S CA 1.334 59.498 58.200 -0.060 0.000 0.965 76 S CB 0.102 63.265 63.200 -0.062 0.000 0.798 76 S HN 0.354 nan 8.310 nan 0.000 0.488 77 K N -1.191 119.107 120.400 -0.169 0.000 2.202 77 K HA 0.103 4.424 4.320 0.000 0.000 0.201 77 K C 1.017 177.316 176.600 -0.501 0.000 1.051 77 K CA 0.682 56.729 56.287 -0.400 0.000 0.977 77 K CB -0.038 32.083 32.500 -0.631 0.000 0.792 77 K HN 0.507 nan 8.250 nan 0.000 0.469 78 Y N -2.247 118.063 120.300 0.016 0.000 2.449 78 Y HA 0.104 4.654 4.550 0.000 0.000 0.254 78 Y C 0.651 176.429 175.900 -0.204 0.000 1.140 78 Y CA -0.612 57.403 58.100 -0.142 0.000 1.272 78 Y CB 0.701 38.990 38.460 -0.286 0.000 1.114 78 Y HN 0.163 nan 8.280 nan 0.000 0.525 79 W N 2.848 124.076 121.300 -0.119 0.000 1.340 79 W HA 0.411 5.071 4.660 0.000 0.000 0.301 79 W C -3.203 173.252 176.519 -0.107 0.000 0.834 79 W CA -2.994 54.291 57.345 -0.100 0.000 2.473 79 W CB 0.457 29.889 29.460 -0.048 0.000 1.837 79 W HN -0.057 nan 8.180 nan 0.000 0.528 80 P HA 0.165 nan 4.420 nan 0.000 0.276 80 P C -0.231 176.940 177.300 -0.215 0.000 1.261 80 P CA 0.124 63.138 63.100 -0.143 0.000 0.800 80 P CB 1.360 32.853 31.700 -0.345 0.000 1.066 81 S N -0.438 115.099 115.700 -0.272 0.000 2.565 81 S HA 0.445 4.915 4.470 0.000 0.000 0.290 81 S C -0.849 173.515 174.600 -0.393 0.000 1.150 81 S CA -0.373 57.710 58.200 -0.194 0.000 1.058 81 S CB -0.021 63.130 63.200 -0.080 0.000 1.032 81 S HN 0.287 nan 8.310 nan 0.000 0.510 82 Y N 2.193 122.507 120.300 0.023 0.000 2.736 82 Y HA 0.510 5.060 4.550 0.000 0.000 0.293 82 Y C 0.636 176.539 175.900 0.005 0.000 1.062 82 Y CA -0.340 57.765 58.100 0.008 0.000 1.247 82 Y CB 0.584 39.050 38.460 0.009 0.000 1.200 82 Y HN 0.538 nan 8.280 nan 0.000 0.552 83 S N -1.896 113.849 115.700 0.074 0.000 2.587 83 S HA 0.369 4.839 4.470 0.000 0.000 0.269 83 S C -0.046 174.560 174.600 0.011 0.000 1.154 83 S CA -0.512 57.718 58.200 0.050 0.000 0.824 83 S CB 0.494 63.725 63.200 0.053 0.000 1.118 83 S HN 0.238 nan 8.310 nan 0.000 0.462 84 c N 2.145 120.749 118.600 0.006 0.000 2.609 84 c HA 0.348 4.918 4.570 0.000 0.000 0.305 84 c C -1.567 172.513 174.090 -0.016 0.000 1.319 84 c CA -0.123 56.200 56.329 -0.010 0.000 1.793 84 c CB -1.116 41.388 42.510 -0.010 0.000 2.260 84 c HN 0.736 nan 8.230 nan 0.000 0.535 85 P HA 0.125 nan 4.420 nan 0.000 0.271 85 P C -0.238 177.056 177.300 -0.009 0.000 1.216 85 P CA 1.134 64.222 63.100 -0.019 0.000 0.771 85 P CB 0.659 32.357 31.700 -0.003 0.000 0.864 86 S N 2.268 117.950 115.700 -0.030 0.000 2.560 86 S HA 0.205 4.676 4.470 0.000 0.000 0.284 86 S C 0.615 175.298 174.600 0.137 0.000 1.327 86 S CA -0.317 57.897 58.200 0.024 0.000 1.055 86 S CB -0.126 63.054 63.200 -0.033 0.000 0.868 86 S HN 0.609 nan 8.310 nan 0.000 0.506 87 S N 3.168 118.951 115.700 0.137 0.000 2.730 87 S HA 0.797 5.267 4.470 0.000 0.000 0.284 87 S C -0.351 174.422 174.600 0.288 0.000 1.153 87 S CA -0.474 57.800 58.200 0.123 0.000 0.995 87 S CB 1.279 64.384 63.200 -0.159 0.000 1.058 87 S HN 1.114 nan 8.310 nan 0.000 0.552 88 S N -0.812 115.036 115.700 0.246 0.000 2.546 88 S HA 0.899 5.369 4.470 0.000 0.000 0.274 88 S C -0.828 173.888 174.600 0.194 0.000 1.121 88 S CA -0.550 57.725 58.200 0.124 0.000 0.887 88 S CB 1.282 64.332 63.200 -0.251 0.000 1.094 88 S HN 1.953 nan 8.310 nan 0.000 0.474 89 A N 0.280 123.112 122.820 0.020 0.000 2.594 89 A HA 0.646 4.966 4.320 0.000 0.000 0.296 89 A C 0.218 177.710 177.584 -0.154 0.000 1.056 89 A CA -0.253 51.714 52.037 -0.116 0.000 0.693 89 A CB -0.052 18.713 19.000 -0.391 0.000 1.278 89 A HN 2.221 nan 8.150 nan 0.000 0.408 90 c N 0.543 119.037 118.600 -0.177 0.000 4.356 90 c HA 0.063 4.633 4.570 0.000 0.000 0.296 90 c C 1.842 175.862 174.090 -0.117 0.000 1.424 90 c CA 1.291 57.526 56.329 -0.157 0.000 2.000 90 c CB -2.213 40.193 42.510 -0.174 0.000 1.262 90 c HN 2.978 nan 8.230 nan 0.000 0.789 91 G N -0.756 107.970 108.800 -0.123 0.000 2.175 91 G HA2 0.129 4.089 3.960 0.000 0.000 0.244 91 G HA3 0.129 4.089 3.960 0.000 0.000 0.244 91 G C -0.029 174.792 174.900 -0.131 0.000 0.982 91 G CA 0.650 45.680 45.100 -0.116 0.000 0.641 91 G HN 2.335 nan 8.290 nan 0.000 0.527 92 S N -1.126 114.482 115.700 -0.152 0.000 2.565 92 S HA 0.757 5.227 4.470 0.000 0.000 0.269 92 S C -0.477 174.026 174.600 -0.161 0.000 1.153 92 S CA -1.083 57.028 58.200 -0.148 0.000 0.835 92 S CB 1.525 64.714 63.200 -0.018 0.000 1.122 92 S HN 0.638 nan 8.310 nan 0.000 0.462 93 F N 1.546 121.523 119.950 0.044 0.000 2.450 93 F HA 0.371 4.898 4.527 0.000 0.000 0.339 93 F C 0.990 176.826 175.800 0.061 0.000 1.146 93 F CA 0.321 58.354 58.000 0.055 0.000 1.267 93 F CB 0.602 39.626 39.000 0.039 0.000 1.178 93 F HN 0.507 nan 8.300 nan 0.000 0.585 94 D N 0.981 121.548 120.400 0.279 0.000 2.248 94 D HA 0.320 4.960 4.640 0.000 0.000 0.246 94 D C 0.390 176.762 176.300 0.120 0.000 1.027 94 D CA -0.279 53.823 54.000 0.171 0.000 0.853 94 D CB 2.006 42.916 40.800 0.184 0.000 1.243 94 D HN 0.583 nan 8.370 nan 0.000 0.462 95 A N 1.409 124.272 122.820 0.071 0.000 2.119 95 A HA 0.064 4.384 4.320 0.000 0.000 0.217 95 A C 0.820 178.405 177.584 0.001 0.000 1.153 95 A CA 0.927 52.989 52.037 0.043 0.000 0.692 95 A CB -0.046 18.990 19.000 0.060 0.000 0.799 95 A HN 0.539 nan 8.150 nan 0.000 0.458 96 S N -1.991 113.689 115.700 -0.033 0.000 2.611 96 S HA 0.334 4.804 4.470 0.000 0.000 0.268 96 S C 0.044 174.614 174.600 -0.051 0.000 1.156 96 S CA 0.038 58.199 58.200 -0.065 0.000 0.817 96 S CB 0.612 63.743 63.200 -0.116 0.000 1.122 96 S HN 0.218 nan 8.310 nan 0.000 0.466 97 D N 1.027 121.405 120.400 -0.035 0.000 2.218 97 D HA -0.108 4.532 4.640 0.000 0.000 0.204 97 D C 1.726 178.057 176.300 0.051 0.000 0.976 97 D CA 1.091 55.126 54.000 0.058 0.000 0.853 97 D CB -0.585 40.283 40.800 0.112 0.000 0.939 97 D HN 0.533 nan 8.370 nan 0.000 0.481 98 L N 0.438 121.539 121.223 -0.203 0.000 2.027 98 L HA -0.024 4.316 4.340 0.000 0.000 0.206 98 L C 2.878 179.585 176.870 -0.271 0.000 1.074 98 L CA 1.240 55.889 54.840 -0.319 0.000 0.745 98 L CB -0.667 41.036 42.059 -0.593 0.000 0.898 98 L HN 0.062 nan 8.230 nan 0.000 0.433 99 A N -0.599 121.806 122.820 -0.691 0.000 1.933 99 A HA -0.273 4.047 4.320 0.000 0.000 0.218 99 A C 2.217 179.765 177.584 -0.059 0.000 1.175 99 A CA 1.490 53.094 52.037 -0.722 0.000 0.628 99 A CB -0.842 17.791 19.000 -0.611 0.000 0.814 99 A HN 0.492 nan 8.150 nan 0.000 0.444 100 Y N 0.676 120.930 120.300 -0.077 0.000 2.114 100 Y HA -0.185 4.365 4.550 0.000 0.000 0.284 100 Y C 2.337 178.287 175.900 0.082 0.000 1.143 100 Y CA 2.176 60.288 58.100 0.021 0.000 1.135 100 Y CB -0.046 38.450 38.460 0.059 0.000 0.980 100 Y HN 0.300 nan 8.280 nan 0.000 0.499 101 E N -0.061 120.352 120.200 0.355 0.000 2.150 101 E HA -0.251 4.099 4.350 0.000 0.000 0.193 101 E C 2.077 178.763 176.600 0.143 0.000 0.985 101 E CA 1.182 57.812 56.400 0.382 0.000 0.814 101 E CB -0.935 29.204 29.700 0.731 0.000 0.752 101 E HN 0.764 nan 8.360 nan 0.000 0.466 102 W N 1.577 122.893 121.300 0.027 0.000 2.378 102 W HA -0.167 4.493 4.660 0.000 0.000 0.313 102 W C 2.097 178.518 176.519 -0.164 0.000 1.197 102 W CA 1.848 59.126 57.345 -0.112 0.000 1.304 102 W CB -0.207 29.388 29.460 0.225 0.000 1.148 102 W HN 0.044 nan 8.180 nan 0.000 0.494 103 A N 0.969 123.610 122.820 -0.298 0.000 1.883 103 A HA -0.271 4.049 4.320 0.000 0.000 0.217 103 A C 2.102 179.372 177.584 -0.523 0.000 1.186 103 A CA 2.266 54.055 52.037 -0.413 0.000 0.624 103 A CB -1.063 17.839 19.000 -0.163 0.000 0.822 103 A HN 0.391 nan 8.150 nan 0.000 0.444 104 K N -2.377 117.699 120.400 -0.539 0.000 2.062 104 K HA -0.132 4.188 4.320 0.000 0.000 0.205 104 K C 1.730 177.876 176.600 -0.756 0.000 1.051 104 K CA 1.510 57.387 56.287 -0.684 0.000 0.941 104 K CB -0.086 31.866 32.500 -0.914 0.000 0.719 104 K HN 0.685 nan 8.250 nan 0.000 0.440 105 H N -2.563 116.267 119.070 -0.401 0.000 2.545 105 H HA 0.145 4.701 4.556 0.000 0.000 0.251 105 H C 1.904 176.885 175.328 -0.579 0.000 0.934 105 H CA 0.689 56.529 56.048 -0.347 0.000 1.116 105 H CB 0.035 29.759 29.762 -0.064 0.000 1.439 105 H HN 0.295 nan 8.280 nan 0.000 0.445 106 G N 1.403 109.692 108.800 -0.851 0.000 2.469 106 G HA2 -0.316 3.644 3.960 0.000 0.000 0.219 106 G HA3 -0.316 3.644 3.960 0.000 0.000 0.219 106 G C 1.868 175.957 174.900 -1.351 0.000 1.150 106 G CA 2.288 46.410 45.100 -1.630 0.000 0.763 106 G HN 0.509 nan 8.290 nan 0.000 0.561 107 T N -1.545 112.043 114.554 -1.611 0.000 2.849 107 T HA -0.176 4.174 4.350 0.000 0.000 0.270 107 T C 2.094 176.508 174.700 -0.476 0.000 1.066 107 T CA 1.441 62.884 62.100 -1.095 0.000 1.130 107 T CB -0.796 67.559 68.868 -0.856 0.000 0.864 107 T HN 0.242 nan 8.240 nan 0.000 0.481 108 c N 2.568 120.910 118.600 -0.430 0.000 2.576 108 c HA 0.259 4.829 4.570 0.000 0.000 0.267 108 c C 2.942 176.935 174.090 -0.162 0.000 1.364 108 c CA 0.172 56.371 56.329 -0.218 0.000 1.723 108 c CB -1.719 40.634 42.510 -0.261 0.000 1.778 108 c HN 0.797 nan 8.230 nan 0.000 0.572 109 S N 0.784 116.378 115.700 -0.175 0.000 2.558 109 S HA 0.006 4.476 4.470 0.000 0.000 0.217 109 S C 0.755 175.501 174.600 0.245 0.000 0.975 109 S CA 0.193 58.358 58.200 -0.058 0.000 0.912 109 S CB -0.438 62.894 63.200 0.220 0.000 0.776 109 S HN 0.656 nan 8.310 nan 0.000 0.526 110 S N 2.399 118.220 115.700 0.202 0.000 2.592 110 S HA 0.389 4.859 4.470 0.000 0.000 0.271 110 S C -1.489 173.270 174.600 0.265 0.000 1.326 110 S CA -1.073 57.270 58.200 0.238 0.000 1.024 110 S CB 0.743 64.051 63.200 0.180 0.000 0.921 110 S HN 0.256 nan 8.310 nan 0.000 0.527 111 P HA 0.114 nan 4.420 nan 0.000 0.249 111 P C 1.258 178.688 177.300 0.216 0.000 1.229 111 P CA -0.011 63.197 63.100 0.179 0.000 0.788 111 P CB -0.072 31.696 31.700 0.114 0.000 1.072 112 V N 0.535 120.627 119.914 0.297 0.000 2.287 112 V HA -0.160 3.960 4.120 0.000 0.000 0.248 112 V C 1.601 177.891 176.094 0.327 0.000 1.053 112 V CA 1.471 63.972 62.300 0.334 0.000 1.027 112 V CB -0.697 31.441 31.823 0.525 0.000 0.646 112 V HN 0.098 nan 8.190 nan 0.000 0.447 113 L N 0.032 121.473 121.223 0.365 0.000 2.298 113 L HA 0.507 4.847 4.340 0.000 0.000 0.284 113 L C 1.287 178.331 176.870 0.290 0.000 1.013 113 L CA 0.017 55.046 54.840 0.314 0.000 0.824 113 L CB 1.312 43.588 42.059 0.361 0.000 1.221 113 L HN 0.180 nan 8.230 nan 0.000 0.418 114 G N 2.570 111.515 108.800 0.242 0.000 2.572 114 G HA2 -0.050 3.910 3.960 0.000 0.000 0.216 114 G HA3 -0.050 3.910 3.960 0.000 0.000 0.216 114 G C 0.361 175.407 174.900 0.243 0.000 1.133 114 G CA 0.312 45.544 45.100 0.220 0.000 0.791 114 G HN 0.723 nan 8.290 nan 0.000 0.538 115 N N -2.787 116.076 118.700 0.273 0.000 3.020 115 N HA 0.150 4.890 4.740 0.000 0.000 0.248 115 N C 0.496 176.122 175.510 0.194 0.000 1.480 115 N CA -0.750 52.442 53.050 0.237 0.000 0.874 115 N CB 0.453 39.027 38.487 0.145 0.000 1.433 115 N HN -0.098 nan 8.380 nan 0.000 0.530 116 Q N -1.027 118.671 119.800 -0.171 0.000 2.077 116 Q HA -0.223 4.117 4.340 0.000 0.000 0.206 116 Q C 1.041 177.142 176.000 0.169 0.000 0.989 116 Q CA 1.969 57.547 55.803 -0.376 0.000 0.853 116 Q CB -0.456 27.870 28.738 -0.686 0.000 0.907 116 Q HN 0.624 nan 8.270 nan 0.000 0.418 117 Y N 1.721 122.057 120.300 0.060 0.000 2.145 117 Y HA -0.228 4.322 4.550 0.000 0.000 0.286 117 Y C 1.877 177.872 175.900 0.159 0.000 1.145 117 Y CA 1.803 59.971 58.100 0.114 0.000 1.148 117 Y CB 0.071 38.555 38.460 0.040 0.000 0.981 117 Y HN 0.100 nan 8.280 nan 0.000 0.507 118 E N -1.251 119.082 120.200 0.222 0.000 2.110 118 E HA -0.269 4.081 4.350 0.000 0.000 0.193 118 E C 1.890 178.538 176.600 0.080 0.000 0.988 118 E CA 1.345 57.834 56.400 0.148 0.000 0.804 118 E CB -0.547 29.285 29.700 0.219 0.000 0.745 118 E HN 0.630 nan 8.360 nan 0.000 0.458 119 Y N 0.769 121.098 120.300 0.049 0.000 2.089 119 Y HA -0.260 4.290 4.550 0.000 0.000 0.282 119 Y C 1.889 177.711 175.900 -0.131 0.000 1.139 119 Y CA 1.661 59.749 58.100 -0.019 0.000 1.123 119 Y CB -0.532 37.980 38.460 0.087 0.000 0.980 119 Y HN -0.084 nan 8.280 nan 0.000 0.493 120 F N 0.314 120.205 119.950 -0.098 0.000 2.146 120 F HA -0.195 4.332 4.527 0.000 0.000 0.298 120 F C 2.876 178.539 175.800 -0.229 0.000 1.096 120 F CA 1.625 59.514 58.000 -0.186 0.000 1.275 120 F CB -0.823 38.099 39.000 -0.131 0.000 1.008 120 F HN 0.188 nan 8.300 nan 0.000 0.480 121 S N -1.236 114.341 115.700 -0.205 0.000 2.383 121 S HA -0.161 4.309 4.470 0.000 0.000 0.227 121 S C 1.906 176.407 174.600 -0.164 0.000 1.026 121 S CA 1.635 59.681 58.200 -0.257 0.000 0.981 121 S CB -1.092 61.782 63.200 -0.542 0.000 0.818 121 S HN 0.310 nan 8.310 nan 0.000 0.472 122 T N 2.146 116.583 114.554 -0.196 0.000 2.821 122 T HA -0.037 4.313 4.350 0.000 0.000 0.267 122 T C 1.934 176.449 174.700 -0.309 0.000 1.046 122 T CA 1.787 63.757 62.100 -0.217 0.000 1.139 122 T CB -0.830 67.907 68.868 -0.219 0.000 0.871 122 T HN 0.572 nan 8.240 nan 0.000 0.454 123 T N 2.380 116.714 114.554 -0.367 0.000 2.746 123 T HA -0.013 4.337 4.350 0.000 0.000 0.267 123 T C 1.824 176.337 174.700 -0.312 0.000 1.039 123 T CA 0.753 62.608 62.100 -0.408 0.000 1.142 123 T CB -0.343 68.278 68.868 -0.411 0.000 0.866 123 T HN 0.092 nan 8.240 nan 0.000 0.444 124 L N 0.811 121.902 121.223 -0.221 0.000 2.046 124 L HA 0.056 4.396 4.340 0.000 0.000 0.208 124 L C 2.445 179.148 176.870 -0.279 0.000 1.077 124 L CA 1.494 56.139 54.840 -0.325 0.000 0.747 124 L CB -0.948 41.020 42.059 -0.151 0.000 0.896 124 L HN 0.301 nan 8.230 nan 0.000 0.432 125 M N -1.163 118.376 119.600 -0.101 0.000 2.065 125 M HA -0.265 4.215 4.480 0.000 0.000 0.259 125 M C 2.231 178.484 176.300 -0.079 0.000 1.069 125 M CA 1.939 57.232 55.300 -0.012 0.000 1.110 125 M CB -0.142 32.430 32.600 -0.046 0.000 1.328 125 M HN 0.214 nan 8.290 nan 0.000 0.405 126 L N -1.046 120.068 121.223 -0.181 0.000 2.046 126 L HA -0.239 4.101 4.340 0.000 0.000 0.208 126 L C 2.571 179.413 176.870 -0.046 0.000 1.077 126 L CA 1.509 56.249 54.840 -0.166 0.000 0.747 126 L CB -1.065 40.718 42.059 -0.461 0.000 0.896 126 L HN 0.397 nan 8.230 nan 0.000 0.432 127 Y N 0.247 120.372 120.300 -0.292 0.000 2.165 127 Y HA -0.278 4.272 4.550 0.000 0.000 0.286 127 Y C 2.213 177.962 175.900 -0.251 0.000 1.155 127 Y CA 1.537 59.441 58.100 -0.327 0.000 1.164 127 Y CB -0.412 37.715 38.460 -0.556 0.000 0.978 127 Y HN -0.018 nan 8.280 nan 0.000 0.513 128 F N 0.165 120.026 119.950 -0.149 0.000 2.259 128 F HA -0.082 4.445 4.527 0.000 0.000 0.298 128 F C 2.551 178.193 175.800 -0.263 0.000 1.088 128 F CA 1.099 58.944 58.000 -0.259 0.000 1.358 128 F CB -0.214 38.691 39.000 -0.158 0.000 1.040 128 F HN -0.061 nan 8.300 nan 0.000 0.505 129 K N 0.353 120.705 120.400 -0.081 0.000 2.025 129 K HA -0.149 4.171 4.320 0.000 0.000 0.207 129 K C -0.247 176.088 176.600 -0.442 0.000 1.049 129 K CA 1.226 57.327 56.287 -0.310 0.000 0.933 129 K CB -0.168 32.046 32.500 -0.476 0.000 0.714 129 K HN 0.208 nan 8.250 nan 0.000 0.438 130 Y N 1.619 121.881 120.300 -0.062 0.000 2.931 130 Y HA 0.196 4.746 4.550 0.000 0.000 0.330 130 Y C -0.345 175.460 175.900 -0.158 0.000 1.115 130 Y CA -1.098 56.962 58.100 -0.066 0.000 1.283 130 Y CB 0.374 38.839 38.460 0.008 0.000 1.215 130 Y HN 0.006 nan 8.280 nan 0.000 0.534 131 N N 3.689 122.351 118.700 -0.064 0.000 2.406 131 N HA 0.010 4.750 4.740 0.000 0.000 0.269 131 N C 0.883 176.374 175.510 -0.031 0.000 1.210 131 N CA 0.254 53.230 53.050 -0.123 0.000 0.966 131 N CB 0.390 38.825 38.487 -0.087 0.000 1.293 131 N HN 0.540 nan 8.380 nan 0.000 0.491 132 I N 1.480 122.017 120.570 -0.055 0.000 2.394 132 I HA -0.188 3.982 4.170 0.000 0.000 0.251 132 I C 1.935 178.151 176.117 0.165 0.000 1.136 132 I CA 0.733 62.013 61.300 -0.034 0.000 1.425 132 I CB -1.216 36.605 38.000 -0.298 0.000 1.079 132 I HN 0.394 nan 8.210 nan 0.000 0.425 133 S N 0.350 116.233 115.700 0.305 0.000 2.382 133 S HA -0.219 4.251 4.470 0.000 0.000 0.228 133 S C 1.944 176.678 174.600 0.224 0.000 1.027 133 S CA 1.358 59.799 58.200 0.401 0.000 0.991 133 S CB -0.203 63.203 63.200 0.343 0.000 0.823 133 S HN 0.533 nan 8.310 nan 0.000 0.469 134 E N 0.850 121.128 120.200 0.131 0.000 2.107 134 E HA -0.063 4.287 4.350 0.000 0.000 0.191 134 E C 1.930 178.578 176.600 0.081 0.000 0.982 134 E CA 0.724 57.177 56.400 0.087 0.000 0.809 134 E CB -0.121 29.606 29.700 0.045 0.000 0.756 134 E HN 0.474 nan 8.360 nan 0.000 0.459 135 I N 0.979 121.593 120.570 0.074 0.000 2.226 135 I HA -0.288 3.882 4.170 0.000 0.000 0.245 135 I C 2.369 178.537 176.117 0.085 0.000 1.100 135 I CA 0.876 62.212 61.300 0.060 0.000 1.374 135 I CB -0.154 37.865 38.000 0.032 0.000 1.057 135 I HN 0.225 nan 8.210 nan 0.000 0.413 136 L N 0.235 121.526 121.223 0.113 0.000 2.027 136 L HA -0.177 4.163 4.340 0.000 0.000 0.206 136 L C 2.874 179.841 176.870 0.161 0.000 1.074 136 L CA 1.661 56.589 54.840 0.146 0.000 0.745 136 L CB -0.731 41.403 42.059 0.125 0.000 0.898 136 L HN 0.362 nan 8.230 nan 0.000 0.433 137 S N -0.128 115.650 115.700 0.130 0.000 2.370 137 S HA -0.233 4.237 4.470 0.000 0.000 0.226 137 S C 1.598 176.230 174.600 0.054 0.000 1.033 137 S CA 1.306 59.560 58.200 0.091 0.000 1.011 137 S CB -0.547 62.713 63.200 0.100 0.000 0.852 137 S HN 0.494 nan 8.310 nan 0.000 0.457 138 E N 0.984 121.219 120.200 0.059 0.000 2.478 138 E HA 0.091 4.441 4.350 0.000 0.000 0.198 138 E C 0.987 177.604 176.600 0.029 0.000 1.046 138 E CA 0.619 57.041 56.400 0.037 0.000 0.870 138 E CB -0.095 29.627 29.700 0.037 0.000 0.818 138 E HN 0.479 nan 8.360 nan 0.000 0.527 139 S N -0.892 114.839 115.700 0.051 0.000 2.578 139 S HA 0.236 4.706 4.470 0.000 0.000 0.231 139 S C 1.078 175.555 174.600 -0.206 0.000 0.994 139 S CA 0.378 58.601 58.200 0.039 0.000 0.956 139 S CB 1.118 64.463 63.200 0.242 0.000 0.870 139 S HN 0.484 nan 8.310 nan 0.000 0.494 140 G N 1.033 109.709 108.800 -0.206 0.000 2.175 140 G HA2 -0.263 3.697 3.960 0.000 0.000 0.244 140 G HA3 -0.263 3.697 3.960 0.000 0.000 0.244 140 G C -0.185 174.420 174.900 -0.492 0.000 0.982 140 G CA -0.312 44.588 45.100 -0.333 0.000 0.641 140 G HN 0.545 nan 8.290 nan 0.000 0.527 141 Y N 1.088 121.243 120.300 -0.242 0.000 2.676 141 Y HA 0.668 5.218 4.550 0.000 0.000 0.338 141 Y C 0.967 176.678 175.900 -0.315 0.000 1.057 141 Y CA -0.656 57.081 58.100 -0.604 0.000 1.314 141 Y CB 0.351 38.428 38.460 -0.639 0.000 1.164 141 Y HN 0.173 nan 8.280 nan 0.000 0.509 142 L N 4.394 125.588 121.223 -0.048 0.000 2.313 142 L HA 0.638 4.978 4.340 0.000 0.000 0.268 142 L C -2.418 174.598 176.870 0.243 0.000 1.010 142 L CA -2.712 52.207 54.840 0.131 0.000 0.814 142 L CB 1.398 43.537 42.059 0.132 0.000 1.304 142 L HN 0.244 nan 8.230 nan 0.000 0.441 143 P HA 0.101 nan 4.420 nan 0.000 0.268 143 P C -0.875 176.579 177.300 0.257 0.000 1.204 143 P CA 0.154 63.486 63.100 0.387 0.000 0.768 143 P CB 0.947 32.855 31.700 0.347 0.000 0.842 144 S N 2.287 118.127 115.700 0.234 0.000 2.542 144 S HA 0.281 4.751 4.470 0.000 0.000 0.276 144 S C -0.115 174.540 174.600 0.092 0.000 1.148 144 S CA -0.717 57.566 58.200 0.139 0.000 0.886 144 S CB 0.493 63.762 63.200 0.115 0.000 1.109 144 S HN 0.241 nan 8.310 nan 0.000 0.458 145 N N 1.950 120.684 118.700 0.056 0.000 2.270 145 N HA 0.109 4.849 4.740 0.000 0.000 0.198 145 N C 1.081 176.592 175.510 0.002 0.000 1.117 145 N CA 0.909 53.980 53.050 0.035 0.000 0.845 145 N CB 0.763 39.271 38.487 0.035 0.000 0.980 145 N HN 0.808 nan 8.380 nan 0.000 0.486 146 T N -4.029 110.513 114.554 -0.020 0.000 3.010 146 T HA 0.384 4.734 4.350 0.000 0.000 0.253 146 T C 0.785 175.418 174.700 -0.111 0.000 0.939 146 T CA -0.230 61.840 62.100 -0.050 0.000 0.910 146 T CB 0.287 69.133 68.868 -0.037 0.000 1.226 146 T HN 0.043 nan 8.240 nan 0.000 0.508 147 A N 1.288 124.009 122.820 -0.166 0.000 2.388 147 A HA 0.608 4.928 4.320 0.000 0.000 0.257 147 A C -0.170 177.109 177.584 -0.507 0.000 1.095 147 A CA -0.328 51.478 52.037 -0.384 0.000 0.791 147 A CB 0.206 18.887 19.000 -0.531 0.000 1.029 147 A HN 0.518 nan 8.150 nan 0.000 0.489 148 E N 0.601 120.478 120.200 -0.537 0.000 2.218 148 E HA 0.472 4.822 4.350 0.000 0.000 0.263 148 E C -1.742 174.629 176.600 -0.381 0.000 0.879 148 E CA -0.160 56.023 56.400 -0.362 0.000 0.762 148 E CB 1.547 31.149 29.700 -0.163 0.000 1.166 148 E HN 0.673 nan 8.360 nan 0.000 0.415 149 Y N 0.866 121.186 120.300 0.035 0.000 2.528 149 Y HA 0.371 4.921 4.550 0.000 0.000 0.335 149 Y C 0.323 176.258 175.900 0.058 0.000 1.093 149 Y CA -1.178 56.981 58.100 0.097 0.000 1.134 149 Y CB 1.183 39.785 38.460 0.237 0.000 1.253 149 Y HN 0.136 nan 8.280 nan 0.000 0.478 150 K N 0.913 121.465 120.400 0.254 0.000 2.322 150 K HA 0.182 4.502 4.320 0.000 0.000 0.283 150 K C 0.555 177.190 176.600 0.058 0.000 1.042 150 K CA -0.243 56.117 56.287 0.121 0.000 0.958 150 K CB 1.293 33.856 32.500 0.105 0.000 0.984 150 K HN 0.523 nan 8.250 nan 0.000 0.473 151 V N 2.801 122.719 119.914 0.007 0.000 2.332 151 V HA -0.302 3.818 4.120 0.000 0.000 0.248 151 V C 2.191 178.236 176.094 -0.081 0.000 1.055 151 V CA 2.294 64.562 62.300 -0.053 0.000 1.038 151 V CB -0.776 31.024 31.823 -0.039 0.000 0.651 151 V HN 0.864 nan 8.190 nan 0.000 0.450 152 E N 1.866 122.043 120.200 -0.039 0.000 2.160 152 E HA -0.139 4.211 4.350 0.000 0.000 0.195 152 E C 2.103 178.672 176.600 -0.053 0.000 0.991 152 E CA 1.866 58.242 56.400 -0.039 0.000 0.810 152 E CB -1.039 28.655 29.700 -0.010 0.000 0.742 152 E HN 0.446 nan 8.360 nan 0.000 0.466 153 G N 0.806 109.585 108.800 -0.035 0.000 2.403 153 G HA2 -0.105 3.855 3.960 0.000 0.000 0.216 153 G HA3 -0.105 3.855 3.960 0.000 0.000 0.216 153 G C 1.682 176.379 174.900 -0.338 0.000 1.154 153 G CA 0.812 45.908 45.100 -0.006 0.000 0.784 153 G HN 0.286 nan 8.290 nan 0.000 0.538 154 I N 0.638 120.865 120.570 -0.571 0.000 2.252 154 I HA -0.142 4.028 4.170 0.000 0.000 0.245 154 I C 2.882 178.774 176.117 -0.376 0.000 1.102 154 I CA 0.707 61.553 61.300 -0.757 0.000 1.385 154 I CB -0.159 37.491 38.000 -0.583 0.000 1.064 154 I HN 0.107 nan 8.210 nan 0.000 0.414 155 M N -0.082 119.376 119.600 -0.238 0.000 2.065 155 M HA -0.219 4.261 4.480 0.000 0.000 0.259 155 M C 2.630 178.852 176.300 -0.131 0.000 1.069 155 M CA 1.776 56.981 55.300 -0.158 0.000 1.110 155 M CB -1.360 31.173 32.600 -0.111 0.000 1.328 155 M HN 0.208 nan 8.290 nan 0.000 0.405 156 S N 0.178 115.815 115.700 -0.105 0.000 2.382 156 S HA -0.084 4.386 4.470 0.000 0.000 0.228 156 S C 2.008 176.575 174.600 -0.056 0.000 1.027 156 S CA 1.453 59.616 58.200 -0.063 0.000 0.991 156 S CB -0.168 63.017 63.200 -0.027 0.000 0.823 156 S HN 0.476 nan 8.310 nan 0.000 0.469 157 A N 1.427 124.201 122.820 -0.076 0.000 1.877 157 A HA 0.001 4.321 4.320 0.000 0.000 0.216 157 A C 2.125 179.676 177.584 -0.056 0.000 1.186 157 A CA 1.593 53.610 52.037 -0.033 0.000 0.620 157 A CB -0.778 18.206 19.000 -0.027 0.000 0.822 157 A HN 0.631 nan 8.150 nan 0.000 0.443 158 I N -0.610 119.896 120.570 -0.106 0.000 2.202 158 I HA -0.272 3.898 4.170 0.000 0.000 0.242 158 I C 2.761 178.820 176.117 -0.096 0.000 1.091 158 I CA 1.735 62.971 61.300 -0.106 0.000 1.368 158 I CB -0.418 37.492 38.000 -0.149 0.000 1.058 158 I HN 0.491 nan 8.210 nan 0.000 0.410 159 Q N 1.838 121.579 119.800 -0.098 0.000 2.077 159 Q HA -0.245 4.095 4.340 0.000 0.000 0.206 159 Q C 2.190 178.152 176.000 -0.063 0.000 0.989 159 Q CA 2.995 58.746 55.803 -0.088 0.000 0.853 159 Q CB -0.575 28.116 28.738 -0.079 0.000 0.907 159 Q HN 0.563 nan 8.270 nan 0.000 0.418 160 S N -0.843 114.831 115.700 -0.043 0.000 2.447 160 S HA 0.042 4.512 4.470 0.000 0.000 0.233 160 S C 1.960 176.550 174.600 -0.017 0.000 1.006 160 S CA 0.801 58.986 58.200 -0.024 0.000 0.957 160 S CB -0.434 62.761 63.200 -0.010 0.000 0.773 160 S HN 0.531 nan 8.310 nan 0.000 0.507 161 A N 1.380 124.189 122.820 -0.018 0.000 1.943 161 A HA 0.442 4.762 4.320 0.000 0.000 0.213 161 A C 2.139 179.725 177.584 0.004 0.000 1.181 161 A CA 0.633 52.671 52.037 0.001 0.000 0.653 161 A CB -0.383 18.622 19.000 0.009 0.000 0.833 161 A HN 0.520 nan 8.150 nan 0.000 0.451 162 L N -2.761 118.438 121.223 -0.040 0.000 2.463 162 L HA 0.209 4.549 4.340 0.000 0.000 0.219 162 L C 1.006 177.824 176.870 -0.087 0.000 1.088 162 L CA 0.249 55.044 54.840 -0.075 0.000 0.849 162 L CB 0.045 41.993 42.059 -0.185 0.000 1.012 162 L HN 0.359 nan 8.230 nan 0.000 0.468 163 R N -0.682 119.773 120.500 -0.075 0.000 3.919 163 R HA -0.122 4.218 4.340 0.000 0.000 0.412 163 R C -0.507 175.733 176.300 -0.100 0.000 1.102 163 R CA 0.740 56.799 56.100 -0.069 0.000 1.082 163 R CB -2.231 28.042 30.300 -0.046 0.000 1.671 163 R HN 0.349 nan 8.270 nan 0.000 0.540 164 V N -4.184 115.647 119.914 -0.139 0.000 3.078 164 V HA 0.711 4.832 4.120 0.000 0.000 0.311 164 V C 0.186 176.182 176.094 -0.163 0.000 1.138 164 V CA -0.878 61.323 62.300 -0.165 0.000 1.007 164 V CB 2.346 34.027 31.823 -0.237 0.000 1.045 164 V HN 0.030 nan 8.190 nan 0.000 0.432 165 T N 4.953 119.417 114.554 -0.150 0.000 2.771 165 T HA 0.550 4.900 4.350 0.000 0.000 0.291 165 T C -2.326 172.282 174.700 -0.154 0.000 0.954 165 T CA -0.588 61.431 62.100 -0.135 0.000 1.045 165 T CB 1.307 70.113 68.868 -0.104 0.000 0.917 165 T HN 0.843 nan 8.240 nan 0.000 0.484 166 P HA 0.430 nan 4.420 nan 0.000 0.278 166 P C -1.025 176.204 177.300 -0.119 0.000 1.266 166 P CA -0.539 62.464 63.100 -0.163 0.000 0.807 166 P CB 0.914 32.504 31.700 -0.183 0.000 1.094 167 V N 1.033 120.885 119.914 -0.102 0.000 2.459 167 V HA 0.306 4.426 4.120 0.000 0.000 0.295 167 V C 0.238 176.300 176.094 -0.053 0.000 1.029 167 V CA -0.605 61.660 62.300 -0.057 0.000 0.874 167 V CB 1.837 33.646 31.823 -0.022 0.000 0.985 167 V HN 0.265 nan 8.190 nan 0.000 0.438 168 V N 5.140 125.033 119.914 -0.034 0.000 2.604 168 V HA 0.628 4.748 4.120 0.000 0.000 0.305 168 V C -0.339 175.761 176.094 0.010 0.000 1.043 168 V CA -0.945 61.344 62.300 -0.019 0.000 0.888 168 V CB 2.092 33.892 31.823 -0.038 0.000 0.995 168 V HN 0.730 nan 8.190 nan 0.000 0.429 169 K N 2.276 122.697 120.400 0.035 0.000 2.259 169 K HA 0.702 5.022 4.320 0.000 0.000 0.252 169 K C -1.054 175.574 176.600 0.047 0.000 0.936 169 K CA -0.332 55.984 56.287 0.048 0.000 0.810 169 K CB 2.129 34.673 32.500 0.074 0.000 1.143 169 K HN 0.701 nan 8.250 nan 0.000 0.427 170 c N 0.857 119.479 118.600 0.037 0.000 2.667 170 c HA 0.489 5.059 4.570 0.000 0.000 0.323 170 c C -0.061 174.050 174.090 0.036 0.000 1.214 170 c CA -0.782 55.565 56.329 0.029 0.000 1.721 170 c CB 1.588 44.105 42.510 0.012 0.000 2.275 170 c HN 0.737 nan 8.230 nan 0.000 0.491 171 K N 1.246 121.665 120.400 0.032 0.000 2.527 171 K HA 0.401 4.721 4.320 0.000 0.000 0.240 171 K C 0.575 177.190 176.600 0.025 0.000 0.989 171 K CA 0.438 56.745 56.287 0.034 0.000 0.985 171 K CB 0.603 33.127 32.500 0.040 0.000 1.221 171 K HN 0.885 nan 8.250 nan 0.000 0.458 172 S N 3.263 118.977 115.700 0.022 0.000 1.619 172 S HA -0.302 4.168 4.470 0.000 0.000 0.235 172 S C 0.623 175.230 174.600 0.011 0.000 0.805 172 S CA 2.529 60.739 58.200 0.017 0.000 1.403 172 S CB -1.123 62.087 63.200 0.017 0.000 1.782 172 S HN 0.974 nan 8.310 nan 0.000 0.524 173 D N -0.471 119.934 120.400 0.009 0.000 2.440 173 D HA 0.435 5.075 4.640 0.000 0.000 0.481 173 D C -0.344 175.953 176.300 -0.006 0.000 1.095 173 D CA 0.808 54.808 54.000 0.001 0.000 1.044 173 D CB 0.312 41.111 40.800 -0.001 0.000 1.513 173 D HN 0.800 nan 8.370 nan 0.000 0.416 174 A N 0.633 123.451 122.820 -0.004 0.000 2.312 174 A HA 0.645 4.965 4.320 0.000 0.000 0.326 174 A C -0.109 177.452 177.584 -0.037 0.000 1.172 174 A CA -0.498 51.525 52.037 -0.023 0.000 0.821 174 A CB 1.351 20.356 19.000 0.008 0.000 1.166 174 A HN 0.060 nan 8.150 nan 0.000 0.493 175 V N 2.462 122.306 119.914 -0.117 0.000 2.485 175 V HA 0.004 4.124 4.120 0.000 0.000 0.287 175 V C 1.260 177.348 176.094 -0.009 0.000 1.022 175 V CA 1.137 63.376 62.300 -0.102 0.000 1.067 175 V CB 0.445 32.130 31.823 -0.229 0.000 0.967 175 V HN 1.180 nan 8.190 nan 0.000 0.479 176 E N 3.746 123.993 120.200 0.079 0.000 2.256 176 E HA 0.108 4.458 4.350 0.000 0.000 0.198 176 E C 0.744 177.468 176.600 0.207 0.000 0.908 176 E CA 0.040 56.521 56.400 0.136 0.000 0.915 176 E CB 0.590 30.346 29.700 0.093 0.000 0.890 176 E HN 0.770 nan 8.360 nan 0.000 0.484 177 Q N 0.575 120.489 119.800 0.190 0.000 2.345 177 Q HA 0.450 4.791 4.340 0.000 0.000 0.275 177 Q C -1.977 174.099 176.000 0.126 0.000 1.063 177 Q CA -0.746 55.173 55.803 0.193 0.000 0.819 177 Q CB 2.565 31.380 28.738 0.128 0.000 1.356 177 Q HN 0.036 nan 8.270 nan 0.000 0.418 178 V N 3.398 123.338 119.914 0.043 0.000 2.540 178 V HA 0.413 4.533 4.120 0.000 0.000 0.302 178 V C -0.936 175.041 176.094 -0.196 0.000 1.035 178 V CA -0.585 61.633 62.300 -0.135 0.000 0.873 178 V CB 1.941 33.527 31.823 -0.395 0.000 0.992 178 V HN 0.799 nan 8.190 nan 0.000 0.428 179 Q N 4.604 124.305 119.800 -0.165 0.000 2.331 179 Q HA 0.624 4.964 4.340 0.000 0.000 0.267 179 Q C -1.325 174.564 176.000 -0.185 0.000 1.006 179 Q CA -0.629 55.069 55.803 -0.175 0.000 0.818 179 Q CB 2.568 31.249 28.738 -0.095 0.000 1.276 179 Q HN 0.485 nan 8.270 nan 0.000 0.450 180 I N 1.782 122.229 120.570 -0.205 0.000 2.433 180 I HA 0.376 4.546 4.170 0.000 0.000 0.292 180 I C -0.317 175.637 176.117 -0.271 0.000 1.001 180 I CA -0.761 60.364 61.300 -0.291 0.000 1.119 180 I CB 1.370 39.165 38.000 -0.342 0.000 1.289 180 I HN 0.687 nan 8.210 nan 0.000 0.438 181 c N 5.948 124.327 118.600 -0.369 0.000 2.366 181 c HA 0.715 5.285 4.570 0.000 0.000 0.345 181 c C -0.180 173.641 174.090 -0.449 0.000 1.209 181 c CA -0.427 55.792 56.329 -0.184 0.000 2.050 181 c CB 0.715 43.151 42.510 -0.125 0.000 2.359 181 c HN 0.532 nan 8.230 nan 0.000 0.527 182 F N 1.162 121.221 119.950 0.181 0.000 2.576 182 F HA 0.410 4.937 4.527 0.000 0.000 0.313 182 F C 0.253 176.245 175.800 0.319 0.000 1.078 182 F CA -0.775 57.338 58.000 0.188 0.000 0.921 182 F CB 1.165 40.272 39.000 0.179 0.000 1.232 182 F HN 0.619 nan 8.300 nan 0.000 0.459 183 D N 0.616 121.260 120.400 0.407 0.000 2.433 183 D HA 0.158 4.798 4.640 0.000 0.000 0.255 183 D C 0.398 176.932 176.300 0.391 0.000 1.226 183 D CA -0.485 53.708 54.000 0.322 0.000 1.015 183 D CB 0.639 41.549 40.800 0.184 0.000 1.091 183 D HN 0.503 nan 8.370 nan 0.000 0.527 184 K N -1.599 118.941 120.400 0.233 0.000 2.574 184 K HA -0.021 4.299 4.320 0.000 0.000 0.193 184 K C 0.859 177.615 176.600 0.261 0.000 1.035 184 K CA 1.078 57.500 56.287 0.226 0.000 0.982 184 K CB -0.267 32.216 32.500 -0.028 0.000 0.795 184 K HN 0.637 nan 8.250 nan 0.000 0.491 185 T N -1.860 112.830 114.554 0.227 0.000 3.176 185 T HA 0.269 4.619 4.350 0.000 0.000 0.263 185 T C 0.623 175.446 174.700 0.204 0.000 1.021 185 T CA -0.432 61.778 62.100 0.184 0.000 0.905 185 T CB -0.277 68.669 68.868 0.130 0.000 1.057 185 T HN 0.176 nan 8.240 nan 0.000 0.558 186 L N -0.519 120.871 121.223 0.277 0.000 4.232 186 L HA -0.212 4.128 4.340 0.000 0.000 0.415 186 L C -0.124 176.961 176.870 0.359 0.000 1.168 186 L CA 0.462 55.446 54.840 0.240 0.000 0.966 186 L CB -2.099 40.003 42.059 0.072 0.000 2.052 186 L HN 0.533 nan 8.230 nan 0.000 0.887 187 Q N 0.464 120.469 119.800 0.342 0.000 2.241 187 Q HA 0.591 4.931 4.340 0.000 0.000 0.254 187 Q C 0.114 176.252 176.000 0.230 0.000 0.917 187 Q CA -0.845 55.124 55.803 0.277 0.000 0.919 187 Q CB 2.058 30.891 28.738 0.159 0.000 1.237 187 Q HN 0.209 nan 8.270 nan 0.000 0.434 188 L N 3.144 124.402 121.223 0.059 0.000 2.559 188 L HA -0.094 4.246 4.340 0.000 0.000 0.282 188 L C 0.417 177.159 176.870 -0.213 0.000 1.232 188 L CA 0.776 55.408 54.840 -0.346 0.000 0.885 188 L CB -0.087 41.730 42.059 -0.404 0.000 1.131 188 L HN 0.693 nan 8.230 nan 0.000 0.498 189 Q N 1.662 121.294 119.800 -0.280 0.000 2.626 189 Q HA 0.490 4.830 4.340 0.000 0.000 0.300 189 Q C -1.472 174.389 176.000 -0.232 0.000 0.988 189 Q CA -1.157 54.538 55.803 -0.179 0.000 0.761 189 Q CB 1.622 30.301 28.738 -0.098 0.000 1.494 189 Q HN 0.310 nan 8.270 nan 0.000 0.439 190 E N 0.358 120.443 120.200 -0.192 0.000 2.366 190 E HA 0.254 4.604 4.350 0.000 0.000 0.266 190 E C -0.476 175.967 176.600 -0.262 0.000 1.051 190 E CA -0.239 56.042 56.400 -0.198 0.000 0.884 190 E CB 1.253 30.865 29.700 -0.147 0.000 1.006 190 E HN 0.548 nan 8.360 nan 0.000 0.417 191 c N 2.888 121.343 118.600 -0.243 0.000 2.422 191 c HA 0.330 4.900 4.570 0.000 0.000 0.364 191 c C -1.794 172.161 174.090 -0.224 0.000 1.251 191 c CA -1.153 55.005 56.329 -0.286 0.000 2.441 191 c CB -0.180 42.243 42.510 -0.146 0.000 2.393 191 c HN 0.564 nan 8.230 nan 0.000 0.606 192 P HA 0.090 nan 4.420 nan 0.000 0.267 192 P C -0.521 176.761 177.300 -0.030 0.000 1.200 192 P CA 0.330 63.382 63.100 -0.080 0.000 0.772 192 P CB 0.295 32.016 31.700 0.034 0.000 0.855 193 S N 1.280 116.969 115.700 -0.018 0.000 2.546 193 S HA 0.262 4.732 4.470 0.000 0.000 0.290 193 S C 0.086 174.695 174.600 0.015 0.000 1.290 193 S CA 0.226 58.421 58.200 -0.009 0.000 1.069 193 S CB -0.521 62.676 63.200 -0.005 0.000 0.846 193 S HN 0.473 nan 8.310 nan 0.000 0.495 194 T N 1.452 116.014 114.554 0.012 0.000 2.956 194 T HA 0.641 4.991 4.350 0.000 0.000 0.312 194 T C -0.281 174.430 174.700 0.018 0.000 1.151 194 T CA -0.793 61.325 62.100 0.028 0.000 1.024 194 T CB 1.617 70.510 68.868 0.042 0.000 1.140 194 T HN 0.666 nan 8.240 nan 0.000 0.473 195 A N 1.979 124.813 122.820 0.024 0.000 2.407 195 A HA 0.635 4.955 4.320 0.000 0.000 0.248 195 A C 0.633 178.226 177.584 0.015 0.000 1.082 195 A CA -0.454 51.593 52.037 0.017 0.000 0.785 195 A CB -0.012 19.000 19.000 0.020 0.000 1.020 195 A HN 0.775 nan 8.150 nan 0.000 0.489 196 S N 0.133 115.837 115.700 0.007 0.000 2.572 196 S HA 0.340 4.811 4.470 0.000 0.000 0.279 196 S C 1.342 175.949 174.600 0.011 0.000 1.341 196 S CA 0.384 58.587 58.200 0.004 0.000 1.043 196 S CB 0.759 63.957 63.200 -0.003 0.000 0.887 196 S HN 0.988 nan 8.310 nan 0.000 0.516 197 T N -2.693 111.869 114.554 0.013 0.000 2.993 197 T HA 0.188 4.538 4.350 0.000 0.000 0.260 197 T C 0.519 175.227 174.700 0.014 0.000 0.939 197 T CA -0.168 61.943 62.100 0.018 0.000 0.886 197 T CB -0.331 68.554 68.868 0.028 0.000 1.209 197 T HN 0.512 nan 8.240 nan 0.000 0.518 198 c N 3.529 122.133 118.600 0.007 0.000 2.534 198 c HA 0.612 5.182 4.570 0.000 0.000 0.385 198 c C -1.756 172.335 174.090 0.001 0.000 1.264 198 c CA -1.082 55.249 56.329 0.003 0.000 2.342 198 c CB 0.541 43.046 42.510 -0.007 0.000 2.564 198 c HN 0.410 nan 8.230 nan 0.000 0.603 199 P HA 0.124 nan 4.420 nan 0.000 0.273 199 P C 0.642 177.942 177.300 0.000 0.000 1.250 199 P CA -0.001 63.099 63.100 0.002 0.000 0.793 199 P CB 0.451 32.152 31.700 0.002 0.000 1.011 200 S N 0.070 115.771 115.700 0.002 0.000 2.383 200 S HA -0.046 4.424 4.470 0.000 0.000 0.229 200 S C 0.611 175.217 174.600 0.010 0.000 1.030 200 S CA 0.983 59.185 58.200 0.004 0.000 1.002 200 S CB -0.554 62.649 63.200 0.005 0.000 0.829 200 S HN 0.249 nan 8.310 nan 0.000 0.467 201 L N 2.267 123.495 121.223 0.008 0.000 2.341 201 L HA 0.632 4.972 4.340 0.000 0.000 0.278 201 L C -0.532 176.343 176.870 0.009 0.000 1.005 201 L CA -0.883 53.965 54.840 0.014 0.000 0.818 201 L CB 1.938 43.997 42.059 -0.000 0.000 1.259 201 L HN 0.114 nan 8.230 nan 0.000 0.418 202 V N -0.099 119.831 119.914 0.027 0.000 3.141 202 V HA 0.893 5.013 4.120 0.000 0.000 0.312 202 V C -0.285 175.834 176.094 0.041 0.000 1.157 202 V CA -0.627 61.682 62.300 0.015 0.000 1.041 202 V CB 1.950 33.769 31.823 -0.006 0.000 1.071 202 V HN 0.792 nan 8.190 nan 0.000 0.441 203 S N 0.865 116.568 115.700 0.005 0.000 2.634 203 S HA 0.817 5.287 4.470 0.000 0.000 0.296 203 S C -0.799 173.757 174.600 -0.074 0.000 1.104 203 S CA -0.853 57.359 58.200 0.020 0.000 0.920 203 S CB 1.747 64.938 63.200 -0.015 0.000 1.111 203 S HN 0.899 nan 8.310 nan 0.000 0.493 204 L N 1.916 123.118 121.223 -0.035 0.000 2.679 204 L HA 0.406 4.746 4.340 0.000 0.000 0.238 204 L C -2.401 174.586 176.870 0.196 0.000 1.330 204 L CA -2.012 52.619 54.840 -0.348 0.000 0.935 204 L CB 1.168 42.868 42.059 -0.598 0.000 1.243 204 L HN 0.498 nan 8.230 nan 0.000 0.484 205 P HA 0.004 nan 4.420 nan 0.000 0.267 205 P C -0.126 177.381 177.300 0.345 0.000 1.201 205 P CA 0.358 63.615 63.100 0.261 0.000 0.775 205 P CB 1.276 33.077 31.700 0.168 0.000 0.854 206 I N 1.183 121.860 120.570 0.177 0.000 2.577 206 I HA 0.236 4.406 4.170 0.000 0.000 0.300 206 I C 1.434 177.568 176.117 0.028 0.000 0.990 206 I CA -0.964 60.391 61.300 0.092 0.000 1.283 206 I CB 0.660 38.704 38.000 0.074 0.000 1.411 206 I HN 0.236 nan 8.210 nan 0.000 0.515 207 K N 3.123 123.505 120.400 -0.030 0.000 2.188 207 K HA 0.118 4.438 4.320 0.000 0.000 0.246 207 K C -0.037 176.563 176.600 -0.001 0.000 1.026 207 K CA -0.151 56.117 56.287 -0.031 0.000 0.871 207 K CB 0.113 32.587 32.500 -0.044 0.000 1.042 207 K HN 0.659 nan 8.250 nan 0.000 0.509 208 N N 0.000 118.703 118.700 0.005 0.000 1.763 208 N HA 0.000 4.740 4.740 0.000 0.000 0.220 208 N CA 0.000 53.056 53.050 0.011 0.000 0.885 208 N CB 0.000 38.492 38.487 0.009 0.000 1.341 208 N HN 0.000 nan 8.380 nan 0.000 0.667