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 1sxa_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGTIHF EAKGDTVVVT GSITGLTEGD HGFHVHQFGD DATA SEQUENCE NTQGcTSAGP HFNPLSKKHG GPKDEERHVG DLGNVTADKN GVAIVDIVDP DATA SEQUENCE LISLSGEYSI IGRTMVVHEK PDDLGRGGNE ESTKTGNAGS RLAcGVIGIA DATA SEQUENCE K 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 0.000 177.597 177.584 0.022 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 T N -1.583 112.991 114.554 0.033 0.000 2.959 2 T HA 0.404 4.754 4.350 -0.000 0.000 0.254 2 T C 0.438 175.180 174.700 0.069 0.000 1.003 2 T CA 0.435 62.562 62.100 0.046 0.000 0.950 2 T CB -0.008 68.883 68.868 0.039 0.000 1.090 2 T HN 0.588 nan 8.240 nan 0.000 0.503 3 K N 0.645 121.089 120.400 0.074 0.000 2.464 3 K HA 0.810 5.130 4.320 -0.000 0.000 0.253 3 K C -1.456 175.215 176.600 0.118 0.000 0.933 3 K CA -0.825 55.531 56.287 0.114 0.000 0.801 3 K CB 2.690 35.253 32.500 0.104 0.000 1.271 3 K HN 0.254 nan 8.250 nan 0.000 0.430 4 A N 1.146 124.083 122.820 0.194 0.000 2.569 4 A HA 0.829 5.149 4.320 -0.000 0.000 0.290 4 A C -1.698 176.092 177.584 0.344 0.000 1.136 4 A CA -0.722 51.410 52.037 0.160 0.000 0.710 4 A CB 2.068 21.040 19.000 -0.047 0.000 1.303 4 A HN 0.400 nan 8.150 nan 0.000 0.413 5 V N -0.793 119.264 119.914 0.239 0.000 3.087 5 V HA 0.733 4.853 4.120 -0.000 0.000 0.306 5 V C -1.398 174.801 176.094 0.175 0.000 1.187 5 V CA -0.237 62.184 62.300 0.202 0.000 0.999 5 V CB 1.761 33.633 31.823 0.082 0.000 1.049 5 V HN 1.850 nan 8.190 nan 0.000 0.431 6 C N 4.873 124.257 119.300 0.141 0.000 2.686 6 C HA 0.815 5.275 4.460 -0.000 0.000 0.318 6 C C -1.110 173.895 174.990 0.026 0.000 1.160 6 C CA -0.255 58.833 59.018 0.117 0.000 1.396 6 C CB 1.064 28.966 27.740 0.270 0.000 1.924 6 C HN 0.868 nan 8.230 nan 0.000 0.471 7 V N 6.921 126.842 119.914 0.012 0.000 2.357 7 V HA 0.416 4.535 4.120 -0.000 0.000 0.284 7 V C -0.112 175.984 176.094 0.004 0.000 1.018 7 V CA -0.273 62.024 62.300 -0.006 0.000 0.841 7 V CB 1.395 33.213 31.823 -0.008 0.000 0.991 7 V HN 0.757 nan 8.190 nan 0.000 0.437 8 L N 6.092 127.318 121.223 0.005 0.000 2.290 8 L HA 0.581 4.921 4.340 -0.000 0.000 0.284 8 L C 0.156 177.019 176.870 -0.012 0.000 1.078 8 L CA -0.066 54.776 54.840 0.003 0.000 0.815 8 L CB 0.580 42.649 42.059 0.017 0.000 1.162 8 L HN 0.543 nan 8.230 nan 0.000 0.435 9 K N 1.836 122.225 120.400 -0.018 0.000 2.508 9 K HA 0.835 5.155 4.320 -0.000 0.000 0.260 9 K C -0.396 176.187 176.600 -0.028 0.000 0.949 9 K CA -0.806 55.469 56.287 -0.021 0.000 0.834 9 K CB 2.769 35.259 32.500 -0.016 0.000 1.365 9 K HN 0.720 nan 8.250 nan 0.000 0.437 10 G N -0.168 108.616 108.800 -0.027 0.000 2.706 10 G HA2 0.157 4.117 3.960 -0.000 0.000 0.307 10 G HA3 0.157 4.117 3.960 -0.000 0.000 0.307 10 G C -0.760 174.127 174.900 -0.022 0.000 1.307 10 G CA -0.464 44.618 45.100 -0.030 0.000 0.790 10 G HN 0.524 nan 8.290 nan 0.000 0.503 11 D N -0.173 120.215 120.400 -0.020 0.000 2.349 11 D HA 0.150 4.790 4.640 -0.000 0.000 0.215 11 D C 1.358 177.650 176.300 -0.012 0.000 1.016 11 D CA 0.868 54.860 54.000 -0.014 0.000 0.870 11 D CB 0.978 41.772 40.800 -0.010 0.000 0.917 11 D HN 0.415 nan 8.370 nan 0.000 0.524 12 G N 1.342 110.133 108.800 -0.015 0.000 2.990 12 G HA2 0.320 4.279 3.960 -0.000 0.000 0.208 12 G HA3 0.320 4.279 3.960 -0.000 0.000 0.208 12 G C -1.722 173.167 174.900 -0.018 0.000 1.334 12 G CA -0.554 44.538 45.100 -0.014 0.000 1.024 12 G HN -0.129 nan 8.290 nan 0.000 0.574 13 P HA 0.160 nan 4.420 nan 0.000 0.249 13 P C 0.144 177.425 177.300 -0.032 0.000 1.229 13 P CA -0.044 63.043 63.100 -0.022 0.000 0.788 13 P CB 0.268 31.957 31.700 -0.019 0.000 1.072 14 V N 1.393 121.283 119.914 -0.041 0.000 2.555 14 V HA 0.116 4.236 4.120 -0.000 0.000 0.286 14 V C 0.481 176.548 176.094 -0.044 0.000 1.044 14 V CA 0.403 62.670 62.300 -0.056 0.000 1.026 14 V CB 0.444 32.221 31.823 -0.077 0.000 0.981 14 V HN 0.165 nan 8.190 nan 0.000 0.480 15 Q N 2.177 121.951 119.800 -0.043 0.000 2.511 15 Q HA 0.788 5.128 4.340 -0.000 0.000 0.289 15 Q C -0.271 175.710 176.000 -0.032 0.000 1.021 15 Q CA -0.651 55.133 55.803 -0.031 0.000 0.785 15 Q CB 2.985 31.709 28.738 -0.025 0.000 1.472 15 Q HN 0.938 nan 8.270 nan 0.000 0.411 16 G N -0.056 108.729 108.800 -0.023 0.000 2.368 16 G HA2 0.491 4.451 3.960 -0.000 0.000 0.293 16 G HA3 0.491 4.451 3.960 -0.000 0.000 0.293 16 G C -1.600 173.284 174.900 -0.028 0.000 1.467 16 G CA -0.418 44.666 45.100 -0.027 0.000 0.804 16 G HN 0.318 nan 8.290 nan 0.000 0.535 17 T N 1.144 115.671 114.554 -0.046 0.000 2.879 17 T HA 0.584 4.934 4.350 -0.000 0.000 0.290 17 T C -0.496 174.107 174.700 -0.162 0.000 0.993 17 T CA -0.417 61.621 62.100 -0.104 0.000 0.975 17 T CB 1.152 69.959 68.868 -0.102 0.000 0.981 17 T HN 0.450 nan 8.240 nan 0.000 0.439 18 I N 3.589 124.036 120.570 -0.205 0.000 2.404 18 I HA 0.413 4.583 4.170 -0.000 0.000 0.293 18 I C 0.090 175.930 176.117 -0.462 0.000 0.992 18 I CA -0.766 60.377 61.300 -0.263 0.000 1.149 18 I CB 1.500 39.417 38.000 -0.139 0.000 1.315 18 I HN 0.612 nan 8.210 nan 0.000 0.446 19 H N 5.551 124.459 119.070 -0.270 0.000 2.529 19 H HA 0.584 5.140 4.556 -0.000 0.000 0.348 19 H C -1.267 173.862 175.328 -0.331 0.000 1.152 19 H CA -0.327 55.639 56.048 -0.136 0.000 1.202 19 H CB 2.263 31.998 29.762 -0.045 0.000 1.562 19 H HN 0.280 nan 8.280 nan 0.000 0.515 20 F N 0.427 120.475 119.950 0.163 0.000 2.556 20 F HA 0.313 4.840 4.527 -0.000 0.000 0.314 20 F C 0.203 176.059 175.800 0.092 0.000 1.106 20 F CA -0.717 57.348 58.000 0.109 0.000 0.911 20 F CB 2.287 41.332 39.000 0.075 0.000 1.190 20 F HN 0.427 nan 8.300 nan 0.000 0.448 21 E N 1.517 121.860 120.200 0.239 0.000 2.278 21 E HA 0.711 5.061 4.350 -0.000 0.000 0.272 21 E C -1.399 175.277 176.600 0.125 0.000 0.890 21 E CA -0.887 55.604 56.400 0.152 0.000 0.770 21 E CB 1.800 31.559 29.700 0.099 0.000 1.212 21 E HN 0.790 nan 8.360 nan 0.000 0.415 22 A N 4.480 127.361 122.820 0.103 0.000 2.409 22 A HA 0.347 4.667 4.320 -0.000 0.000 0.267 22 A C -0.315 177.307 177.584 0.063 0.000 1.127 22 A CA 0.025 52.111 52.037 0.082 0.000 0.795 22 A CB 0.308 19.348 19.000 0.067 0.000 1.061 22 A HN 0.497 nan 8.150 nan 0.000 0.502 23 K N 2.914 123.350 120.400 0.060 0.000 2.613 23 K HA 0.522 4.842 4.320 -0.000 0.000 0.248 23 K C 0.737 177.362 176.600 0.041 0.000 0.959 23 K CA 0.427 56.741 56.287 0.046 0.000 0.855 23 K CB 0.884 33.411 32.500 0.045 0.000 1.143 23 K HN 1.649 nan 8.250 nan 0.000 0.437 24 G N 3.483 112.303 108.800 0.034 0.000 2.611 24 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.301 24 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.301 24 G C 0.067 174.989 174.900 0.037 0.000 1.233 24 G CA 0.643 45.761 45.100 0.031 0.000 0.993 24 G HN 0.830 nan 8.290 nan 0.000 0.553 25 D N 1.284 121.707 120.400 0.038 0.000 2.491 25 D HA 0.357 4.997 4.640 -0.000 0.000 0.228 25 D C 1.062 177.395 176.300 0.056 0.000 1.183 25 D CA 1.089 55.116 54.000 0.045 0.000 0.827 25 D CB -0.479 40.346 40.800 0.041 0.000 0.989 25 D HN 0.980 nan 8.370 nan 0.000 0.494 26 T N -3.512 111.077 114.554 0.058 0.000 2.888 26 T HA 0.668 5.018 4.350 -0.000 0.000 0.288 26 T C -0.523 174.228 174.700 0.085 0.000 1.063 26 T CA -0.849 61.292 62.100 0.069 0.000 1.010 26 T CB 1.875 70.779 68.868 0.060 0.000 1.214 26 T HN -0.146 nan 8.240 nan 0.000 0.533 27 V N 1.320 121.297 119.914 0.104 0.000 2.540 27 V HA 0.537 4.657 4.120 -0.000 0.000 0.302 27 V C -0.393 175.777 176.094 0.127 0.000 1.035 27 V CA -0.810 61.572 62.300 0.137 0.000 0.873 27 V CB 1.830 33.764 31.823 0.185 0.000 0.992 27 V HN 0.877 nan 8.190 nan 0.000 0.428 28 V N 5.800 125.782 119.914 0.113 0.000 2.383 28 V HA 0.404 4.524 4.120 -0.000 0.000 0.275 28 V C -0.127 176.007 176.094 0.066 0.000 1.036 28 V CA -0.425 61.922 62.300 0.078 0.000 0.889 28 V CB 1.643 33.499 31.823 0.055 0.000 0.985 28 V HN 0.614 nan 8.190 nan 0.000 0.459 29 V N 5.026 124.957 119.914 0.027 0.000 2.384 29 V HA 0.690 4.810 4.120 -0.000 0.000 0.287 29 V C 0.301 176.344 176.094 -0.085 0.000 1.020 29 V CA -0.283 61.962 62.300 -0.092 0.000 0.850 29 V CB 1.571 33.383 31.823 -0.018 0.000 0.987 29 V HN 1.031 nan 8.190 nan 0.000 0.436 30 T N 1.102 115.588 114.554 -0.113 0.000 2.887 30 T HA 1.006 5.356 4.350 -0.000 0.000 0.292 30 T C -0.019 174.656 174.700 -0.042 0.000 1.087 30 T CA -0.167 61.899 62.100 -0.056 0.000 1.009 30 T CB 2.277 71.135 68.868 -0.016 0.000 1.203 30 T HN 1.629 nan 8.240 nan 0.000 0.518 31 G N 0.186 108.975 108.800 -0.018 0.000 2.320 31 G HA2 0.476 4.436 3.960 -0.000 0.000 0.274 31 G HA3 0.476 4.436 3.960 -0.000 0.000 0.274 31 G C -0.852 174.019 174.900 -0.048 0.000 1.324 31 G CA -0.069 45.033 45.100 0.004 0.000 0.957 31 G HN 2.070 nan 8.290 nan 0.000 0.481 32 S N -1.316 114.353 115.700 -0.052 0.000 2.550 32 S HA 0.808 5.278 4.470 -0.000 0.000 0.270 32 S C -1.065 173.491 174.600 -0.072 0.000 1.145 32 S CA -0.790 57.368 58.200 -0.069 0.000 0.852 32 S CB 1.866 65.041 63.200 -0.042 0.000 1.119 32 S HN 1.176 nan 8.310 nan 0.000 0.465 33 I N 2.121 122.637 120.570 -0.090 0.000 2.545 33 I HA 0.617 4.787 4.170 -0.000 0.000 0.292 33 I C -0.124 175.948 176.117 -0.076 0.000 1.040 33 I CA -0.647 60.602 61.300 -0.085 0.000 1.068 33 I CB 2.580 40.510 38.000 -0.118 0.000 1.251 33 I HN 0.976 nan 8.210 nan 0.000 0.424 34 T N -0.096 114.419 114.554 -0.064 0.000 2.916 34 T HA 0.689 5.039 4.350 -0.000 0.000 0.292 34 T C 0.609 175.273 174.700 -0.060 0.000 1.064 34 T CA -0.096 61.972 62.100 -0.054 0.000 1.011 34 T CB 1.871 70.718 68.868 -0.036 0.000 1.152 34 T HN 1.119 nan 8.240 nan 0.000 0.510 35 G N 0.299 109.070 108.800 -0.049 0.000 2.143 35 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.249 35 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.249 35 G C -0.124 174.737 174.900 -0.064 0.000 0.981 35 G CA 0.169 45.241 45.100 -0.046 0.000 0.665 35 G HN 0.867 nan 8.290 nan 0.000 0.528 36 L N 1.351 122.520 121.223 -0.091 0.000 2.399 36 L HA 0.597 4.937 4.340 -0.000 0.000 0.265 36 L C 1.523 178.389 176.870 -0.007 0.000 1.089 36 L CA -0.246 54.508 54.840 -0.144 0.000 0.802 36 L CB 1.200 43.105 42.059 -0.257 0.000 1.180 36 L HN 0.354 nan 8.230 nan 0.000 0.454 37 T N -1.608 113.000 114.554 0.090 0.000 2.913 37 T HA 0.138 4.488 4.350 -0.000 0.000 0.297 37 T C 0.006 174.834 174.700 0.214 0.000 1.029 37 T CA -0.783 61.408 62.100 0.152 0.000 1.104 37 T CB 1.060 70.024 68.868 0.160 0.000 0.964 37 T HN 0.650 nan 8.240 nan 0.000 0.532 38 E N 1.124 121.387 120.200 0.105 0.000 2.467 38 E HA 0.390 4.740 4.350 -0.000 0.000 0.264 38 E C 0.781 177.416 176.600 0.058 0.000 1.020 38 E CA 0.751 57.196 56.400 0.074 0.000 0.945 38 E CB -0.501 29.220 29.700 0.035 0.000 0.942 38 E HN 1.212 nan 8.360 nan 0.000 0.449 39 G N 3.264 112.083 108.800 0.032 0.000 2.409 39 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.421 39 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.421 39 G C -1.327 173.525 174.900 -0.079 0.000 1.259 39 G CA -0.359 44.715 45.100 -0.043 0.000 1.011 39 G HN 0.634 nan 8.290 nan 0.000 0.497 40 D N 0.965 121.261 120.400 -0.173 0.000 2.255 40 D HA 0.643 5.283 4.640 -0.000 0.000 0.249 40 D C 0.095 176.153 176.300 -0.403 0.000 1.078 40 D CA 0.332 54.238 54.000 -0.157 0.000 0.896 40 D CB 0.558 41.311 40.800 -0.078 0.000 1.194 40 D HN 0.432 nan 8.370 nan 0.000 0.429 41 H N 0.010 119.098 119.070 0.030 0.000 2.771 41 H HA 0.416 4.972 4.556 0.000 0.000 0.361 41 H C 0.321 175.697 175.328 0.080 0.000 1.108 41 H CA -0.818 55.267 56.048 0.062 0.000 1.201 41 H CB 1.854 31.645 29.762 0.048 0.000 1.681 41 H HN 0.426 nan 8.280 nan 0.000 0.534 42 G N 1.311 110.226 108.800 0.193 0.000 2.491 42 G HA2 0.259 4.219 3.960 -0.000 0.000 0.242 42 G HA3 0.259 4.219 3.960 -0.000 0.000 0.242 42 G C -1.091 173.813 174.900 0.006 0.000 1.266 42 G CA -0.003 45.120 45.100 0.039 0.000 0.844 42 G HN 0.362 nan 8.290 nan 0.000 0.571 43 F N 2.137 121.846 119.950 -0.403 0.000 2.659 43 F HA 0.507 5.034 4.527 -0.000 0.000 0.342 43 F C -0.401 175.272 175.800 -0.211 0.000 1.168 43 F CA -1.012 56.867 58.000 -0.201 0.000 1.003 43 F CB 0.966 39.938 39.000 -0.045 0.000 1.267 43 F HN 0.610 nan 8.300 nan 0.000 0.463 44 H N 2.594 121.638 119.070 -0.043 0.000 2.946 44 H HA 0.668 5.224 4.556 -0.000 0.000 0.365 44 H C -1.183 174.096 175.328 -0.081 0.000 1.197 44 H CA -1.518 54.448 56.048 -0.136 0.000 1.131 44 H CB 2.190 31.816 29.762 -0.226 0.000 1.849 44 H HN 0.211 nan 8.280 nan 0.000 0.555 45 V N 2.482 122.427 119.914 0.053 0.000 2.432 45 V HA 0.093 4.213 4.120 -0.000 0.000 0.271 45 V C 0.219 176.411 176.094 0.164 0.000 1.046 45 V CA -0.322 62.025 62.300 0.078 0.000 0.945 45 V CB 0.109 31.962 31.823 0.051 0.000 0.992 45 V HN 0.686 nan 8.190 nan 0.000 0.471 46 H N 2.864 121.970 119.070 0.060 0.000 2.496 46 H HA 0.216 4.772 4.556 -0.000 0.000 0.342 46 H C 0.673 175.960 175.328 -0.069 0.000 1.170 46 H CA -0.474 55.629 56.048 0.091 0.000 1.274 46 H CB 2.173 32.009 29.762 0.123 0.000 1.538 46 H HN 0.659 nan 8.280 nan 0.000 0.542 47 Q N 1.569 121.313 119.800 -0.093 0.000 2.050 47 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 47 Q C -0.378 175.294 176.000 -0.546 0.000 0.980 47 Q CA 1.439 56.983 55.803 -0.431 0.000 0.840 47 Q CB 0.254 28.516 28.738 -0.794 0.000 0.898 47 Q HN 0.316 nan 8.270 nan 0.000 0.424 48 F N -1.322 118.643 119.950 0.025 0.000 2.425 48 F HA 0.416 4.943 4.527 -0.000 0.000 0.331 48 F C 0.988 176.772 175.800 -0.026 0.000 1.085 48 F CA -0.878 57.114 58.000 -0.012 0.000 1.028 48 F CB 1.414 40.421 39.000 0.011 0.000 1.177 48 F HN -0.088 nan 8.300 nan 0.000 0.487 49 G N 0.799 109.694 108.800 0.158 0.000 3.639 49 G HA2 0.060 4.020 3.960 -0.000 0.000 0.279 49 G HA3 0.060 4.020 3.960 -0.000 0.000 0.279 49 G C -0.696 174.239 174.900 0.059 0.000 1.312 49 G CA -0.137 44.997 45.100 0.057 0.000 1.355 49 G HN 0.484 nan 8.290 nan 0.000 0.595 50 D N 0.285 120.743 120.400 0.095 0.000 2.373 50 D HA 0.093 4.733 4.640 -0.000 0.000 0.227 50 D C 0.259 176.578 176.300 0.031 0.000 1.091 50 D CA -0.506 53.521 54.000 0.045 0.000 0.840 50 D CB 0.591 41.405 40.800 0.024 0.000 1.060 50 D HN 0.196 nan 8.370 nan 0.000 0.502 51 N N 2.569 121.275 118.700 0.010 0.000 2.238 51 N HA -0.060 4.680 4.740 -0.000 0.000 0.222 51 N C 1.041 176.548 175.510 -0.004 0.000 1.133 51 N CA 0.081 53.132 53.050 0.001 0.000 0.854 51 N CB 0.514 38.998 38.487 -0.004 0.000 1.041 51 N HN 0.436 nan 8.380 nan 0.000 0.510 52 T N -2.085 112.465 114.554 -0.007 0.000 2.881 52 T HA -0.083 4.267 4.350 -0.000 0.000 0.270 52 T C 1.056 175.751 174.700 -0.008 0.000 1.068 52 T CA 1.064 63.157 62.100 -0.011 0.000 1.131 52 T CB 0.003 68.861 68.868 -0.018 0.000 0.871 52 T HN 0.187 nan 8.240 nan 0.000 0.479 53 Q N 1.032 120.829 119.800 -0.004 0.000 2.324 53 Q HA 0.487 4.827 4.340 -0.000 0.000 0.373 53 Q C 0.923 176.921 176.000 -0.003 0.000 0.909 53 Q CA -0.237 55.564 55.803 -0.003 0.000 1.135 53 Q CB 0.805 29.543 28.738 0.000 0.000 1.313 53 Q HN 0.664 nan 8.270 nan 0.000 0.417 54 G N 0.225 109.021 108.800 -0.008 0.000 2.547 54 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.271 54 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.271 54 G C 0.732 175.620 174.900 -0.019 0.000 1.209 54 G CA -0.015 45.077 45.100 -0.014 0.000 0.959 54 G HN 0.474 nan 8.290 nan 0.000 0.563 55 c N 0.601 119.179 118.600 -0.036 0.000 2.481 55 c HA 0.207 4.777 4.570 -0.000 0.000 0.275 55 c C 3.074 177.138 174.090 -0.043 0.000 1.419 55 c CA 1.651 57.941 56.329 -0.065 0.000 1.773 55 c CB -1.475 40.969 42.510 -0.109 0.000 1.862 55 c HN 0.816 nan 8.230 nan 0.000 0.530 56 T N 1.580 116.129 114.554 -0.010 0.000 2.821 56 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 56 T C 1.879 176.610 174.700 0.053 0.000 1.046 56 T CA 1.948 64.061 62.100 0.022 0.000 1.139 56 T CB -0.328 68.552 68.868 0.021 0.000 0.871 56 T HN 0.746 nan 8.240 nan 0.000 0.454 57 S N 1.481 117.208 115.700 0.046 0.000 2.603 57 S HA 0.277 4.747 4.470 -0.000 0.000 0.229 57 S C 2.112 176.800 174.600 0.147 0.000 0.972 57 S CA 0.394 58.636 58.200 0.070 0.000 0.935 57 S CB -0.372 62.843 63.200 0.025 0.000 0.769 57 S HN 0.486 nan 8.310 nan 0.000 0.536 58 A N 1.507 124.410 122.820 0.138 0.000 2.172 58 A HA 0.465 4.785 4.320 -0.000 0.000 0.216 58 A C 1.651 179.428 177.584 0.321 0.000 1.154 58 A CA 0.732 52.886 52.037 0.195 0.000 0.701 58 A CB -1.337 17.701 19.000 0.063 0.000 0.789 58 A HN 1.362 nan 8.150 nan 0.000 0.465 59 G N -0.763 108.236 108.800 0.332 0.000 2.598 59 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.244 59 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.244 59 G C -2.391 172.667 174.900 0.263 0.000 1.302 59 G CA -0.100 45.196 45.100 0.326 0.000 0.903 59 G HN 0.544 nan 8.290 nan 0.000 0.575 60 P HA 0.329 nan 4.420 nan 0.000 0.293 60 P C -0.111 177.024 177.300 -0.276 0.000 1.304 60 P CA -0.511 62.516 63.100 -0.122 0.000 0.767 60 P CB 0.365 31.960 31.700 -0.176 0.000 1.247 61 H N -1.256 117.506 119.070 -0.512 0.000 2.871 61 H HA 0.029 4.585 4.556 -0.000 0.000 0.355 61 H C 0.020 175.165 175.328 -0.304 0.000 1.092 61 H CA -0.592 55.155 56.048 -0.502 0.000 1.420 61 H CB -0.021 29.498 29.762 -0.404 0.000 1.400 61 H HN 0.271 nan 8.280 nan 0.000 0.604 62 F N 3.228 123.071 119.950 -0.178 0.000 2.533 62 F HA 0.008 4.535 4.527 0.000 0.000 0.378 62 F C 0.090 175.780 175.800 -0.184 0.000 1.070 62 F CA -0.580 57.308 58.000 -0.187 0.000 1.172 62 F CB -0.199 38.726 39.000 -0.126 0.000 1.085 62 F HN 0.469 nan 8.300 nan 0.000 0.552 63 N N 8.157 126.622 118.700 -0.392 0.000 2.711 63 N HA 0.317 5.057 4.740 -0.000 0.000 0.263 63 N C -2.077 173.214 175.510 -0.365 0.000 1.667 63 N CA -1.574 51.225 53.050 -0.418 0.000 0.785 63 N CB 0.646 38.889 38.487 -0.408 0.000 1.231 63 N HN 0.266 nan 8.380 nan 0.000 0.503 64 P HA -0.057 nan 4.420 nan 0.000 0.222 64 P C 0.775 177.995 177.300 -0.134 0.000 1.147 64 P CA 0.751 63.703 63.100 -0.247 0.000 0.790 64 P CB 0.569 32.165 31.700 -0.174 0.000 0.780 65 L N -0.796 120.311 121.223 -0.193 0.000 2.611 65 L HA 0.145 4.485 4.340 -0.000 0.000 0.229 65 L C 0.421 177.249 176.870 -0.070 0.000 1.137 65 L CA -0.083 54.690 54.840 -0.111 0.000 0.901 65 L CB -0.682 41.288 42.059 -0.147 0.000 1.098 65 L HN -0.154 nan 8.230 nan 0.000 0.456 66 S N 0.752 116.414 115.700 -0.063 0.000 3.550 66 S HA -0.180 4.290 4.470 -0.000 0.000 0.372 66 S C 0.297 174.898 174.600 0.003 0.000 0.966 66 S CA 0.974 59.160 58.200 -0.025 0.000 1.229 66 S CB -1.213 61.976 63.200 -0.018 0.000 0.917 66 S HN 0.473 nan 8.310 nan 0.000 0.496 67 K N 0.300 120.720 120.400 0.034 0.000 2.245 67 K HA 0.501 4.821 4.320 -0.000 0.000 0.234 67 K C 0.398 177.038 176.600 0.067 0.000 1.021 67 K CA -0.957 55.341 56.287 0.018 0.000 0.898 67 K CB 1.076 33.554 32.500 -0.037 0.000 1.163 67 K HN 0.085 nan 8.250 nan 0.000 0.459 68 K N 0.585 120.950 120.400 -0.058 0.000 2.109 68 K HA 0.120 4.440 4.320 -0.000 0.000 0.243 68 K C -0.347 175.961 176.600 -0.486 0.000 1.006 68 K CA -0.528 55.692 56.287 -0.112 0.000 0.917 68 K CB 0.615 33.073 32.500 -0.069 0.000 1.081 68 K HN 0.474 nan 8.250 nan 0.000 0.468 69 H N -0.617 118.068 119.070 -0.642 0.000 2.848 69 H HA 0.233 4.789 4.556 -0.000 0.000 0.341 69 H C -0.050 175.072 175.328 -0.343 0.000 1.060 69 H CA 0.990 56.622 56.048 -0.694 0.000 1.444 69 H CB 0.511 30.098 29.762 -0.292 0.000 1.446 69 H HN 0.645 nan 8.280 nan 0.000 0.583 70 G N 1.984 110.272 108.800 -0.854 0.000 2.870 70 G HA2 0.517 4.477 3.960 -0.000 0.000 0.299 70 G HA3 0.517 4.477 3.960 -0.000 0.000 0.299 70 G C -0.463 174.138 174.900 -0.499 0.000 1.324 70 G CA -0.543 44.256 45.100 -0.501 0.000 0.808 70 G HN 0.886 nan 8.290 nan 0.000 0.535 71 G N -0.980 107.680 108.800 -0.234 0.000 2.462 71 G HA2 0.565 4.525 3.960 -0.000 0.000 0.319 71 G HA3 0.565 4.525 3.960 -0.000 0.000 0.319 71 G C -1.214 173.625 174.900 -0.102 0.000 1.171 71 G CA -1.103 43.924 45.100 -0.121 0.000 0.920 71 G HN 0.300 nan 8.290 nan 0.000 0.499 72 P HA -0.059 nan 4.420 nan 0.000 0.219 72 P C 1.108 178.390 177.300 -0.029 0.000 1.146 72 P CA 1.179 64.265 63.100 -0.023 0.000 0.808 72 P CB 0.315 32.029 31.700 0.025 0.000 0.779 73 K N -1.025 119.357 120.400 -0.029 0.000 2.404 73 K HA 0.056 4.376 4.320 -0.000 0.000 0.194 73 K C 0.268 176.843 176.600 -0.040 0.000 1.023 73 K CA 0.040 56.311 56.287 -0.026 0.000 1.094 73 K CB 0.021 32.513 32.500 -0.014 0.000 0.841 73 K HN 0.171 nan 8.250 nan 0.000 0.523 74 D N 0.639 121.002 120.400 -0.062 0.000 2.283 74 D HA 0.002 4.642 4.640 -0.000 0.000 0.248 74 D C 0.688 176.941 176.300 -0.079 0.000 1.072 74 D CA 0.009 53.964 54.000 -0.074 0.000 0.929 74 D CB 1.698 42.437 40.800 -0.102 0.000 1.182 74 D HN -0.036 nan 8.370 nan 0.000 0.433 75 E N 0.296 120.454 120.200 -0.069 0.000 2.112 75 E HA -0.133 4.217 4.350 -0.000 0.000 0.190 75 E C 0.070 176.618 176.600 -0.087 0.000 0.979 75 E CA 0.611 56.970 56.400 -0.067 0.000 0.814 75 E CB 0.303 29.972 29.700 -0.051 0.000 0.762 75 E HN 0.312 nan 8.360 nan 0.000 0.460 76 E N 0.853 120.995 120.200 -0.097 0.000 1.993 76 E HA 0.140 4.490 4.350 -0.000 0.000 0.271 76 E C -0.993 175.500 176.600 -0.178 0.000 1.008 76 E CA -0.362 55.968 56.400 -0.116 0.000 0.814 76 E CB 0.116 29.758 29.700 -0.097 0.000 1.098 76 E HN 0.144 nan 8.360 nan 0.000 0.407 77 R N 1.983 122.364 120.500 -0.199 0.000 2.692 77 R HA 0.438 4.778 4.340 -0.000 0.000 0.269 77 R C -0.894 175.275 176.300 -0.217 0.000 1.030 77 R CA -0.936 54.994 56.100 -0.283 0.000 0.882 77 R CB 0.709 30.872 30.300 -0.230 0.000 1.250 77 R HN 0.359 nan 8.270 nan 0.000 0.465 78 H N -0.219 118.744 119.070 -0.177 0.000 2.607 78 H HA 0.122 4.678 4.556 0.000 0.000 0.367 78 H C 1.063 176.261 175.328 -0.217 0.000 1.181 78 H CA -0.676 55.268 56.048 -0.173 0.000 1.402 78 H CB 1.727 31.441 29.762 -0.079 0.000 1.474 78 H HN 0.271 nan 8.280 nan 0.000 0.596 79 V N 2.024 121.828 119.914 -0.184 0.000 2.469 79 V HA -0.197 3.923 4.120 -0.000 0.000 0.251 79 V C 2.242 178.305 176.094 -0.051 0.000 1.064 79 V CA 2.320 64.478 62.300 -0.237 0.000 1.066 79 V CB -0.676 30.835 31.823 -0.519 0.000 0.667 79 V HN 1.057 nan 8.190 nan 0.000 0.461 80 G N -0.711 108.095 108.800 0.011 0.000 2.848 80 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.208 80 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.208 80 G C 0.187 175.065 174.900 -0.036 0.000 1.152 80 G CA -0.059 45.067 45.100 0.043 0.000 0.789 80 G HN 0.457 nan 8.290 nan 0.000 0.531 81 D N 0.790 121.163 120.400 -0.045 0.000 2.402 81 D HA 0.218 4.858 4.640 -0.000 0.000 0.235 81 D C 1.054 177.389 176.300 0.059 0.000 1.226 81 D CA -0.027 53.951 54.000 -0.036 0.000 0.918 81 D CB 1.281 41.961 40.800 -0.200 0.000 1.043 81 D HN 0.117 nan 8.370 nan 0.000 0.506 82 L N 1.306 122.633 121.223 0.173 0.000 2.667 82 L HA 0.255 4.595 4.340 -0.000 0.000 0.232 82 L C 1.491 178.499 176.870 0.231 0.000 1.138 82 L CA -0.218 54.732 54.840 0.184 0.000 0.921 82 L CB -0.176 42.009 42.059 0.211 0.000 1.180 82 L HN 0.553 nan 8.230 nan 0.000 0.487 83 G N 0.876 109.822 108.800 0.243 0.000 2.496 83 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.243 83 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.243 83 G C -0.402 174.626 174.900 0.213 0.000 1.176 83 G CA -0.498 44.723 45.100 0.203 0.000 0.940 83 G HN 0.248 nan 8.290 nan 0.000 0.573 84 N N -0.137 118.652 118.700 0.147 0.000 2.265 84 N HA 0.645 5.385 4.740 -0.000 0.000 0.300 84 N C -0.202 175.330 175.510 0.037 0.000 1.148 84 N CA 0.260 53.375 53.050 0.108 0.000 0.772 84 N CB 2.358 40.886 38.487 0.067 0.000 1.434 84 N HN 1.312 nan 8.380 nan 0.000 0.481 85 V N -1.567 118.342 119.914 -0.009 0.000 2.769 85 V HA 0.737 4.857 4.120 -0.000 0.000 0.312 85 V C -0.059 176.029 176.094 -0.011 0.000 1.058 85 V CA -0.468 61.762 62.300 -0.117 0.000 0.952 85 V CB 1.653 33.267 31.823 -0.347 0.000 1.019 85 V HN 0.566 nan 8.190 nan 0.000 0.445 86 T N 3.272 117.812 114.554 -0.024 0.000 2.791 86 T HA 0.746 5.096 4.350 -0.000 0.000 0.288 86 T C 0.077 174.792 174.700 0.025 0.000 0.999 86 T CA 0.080 62.191 62.100 0.018 0.000 0.952 86 T CB 1.169 70.034 68.868 -0.005 0.000 0.938 86 T HN 1.317 nan 8.240 nan 0.000 0.444 87 A N 3.652 126.524 122.820 0.086 0.000 2.331 87 A HA 0.586 4.906 4.320 -0.000 0.000 0.283 87 A C 0.480 178.086 177.584 0.038 0.000 1.142 87 A CA -0.809 51.263 52.037 0.058 0.000 0.812 87 A CB 0.199 19.263 19.000 0.107 0.000 1.074 87 A HN 0.859 nan 8.150 nan 0.000 0.497 88 D N 1.751 122.160 120.400 0.014 0.000 2.447 88 D HA 0.113 4.753 4.640 -0.000 0.000 0.265 88 D C 0.762 177.070 176.300 0.013 0.000 1.250 88 D CA -0.339 53.666 54.000 0.008 0.000 1.046 88 D CB 0.358 41.157 40.800 -0.002 0.000 1.095 88 D HN 0.469 nan 8.370 nan 0.000 0.555 89 K N -0.617 119.788 120.400 0.008 0.000 2.160 89 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 89 K C 1.297 177.901 176.600 0.008 0.000 1.047 89 K CA 1.196 57.488 56.287 0.009 0.000 0.930 89 K CB -0.316 32.187 32.500 0.005 0.000 0.720 89 K HN 0.354 nan 8.250 nan 0.000 0.450 90 N N -0.022 118.680 118.700 0.003 0.000 2.467 90 N HA -0.021 4.719 4.740 -0.000 0.000 0.184 90 N C 0.953 176.461 175.510 -0.002 0.000 1.106 90 N CA 1.070 54.120 53.050 -0.000 0.000 0.892 90 N CB 0.939 39.424 38.487 -0.004 0.000 0.969 90 N HN 0.451 nan 8.380 nan 0.000 0.454 91 G N 0.282 109.083 108.800 0.002 0.000 2.141 91 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.242 91 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.242 91 G C -0.198 174.689 174.900 -0.023 0.000 0.982 91 G CA 0.003 45.100 45.100 -0.004 0.000 0.662 91 G HN 0.170 nan 8.290 nan 0.000 0.527 92 V N 0.706 120.609 119.914 -0.020 0.000 2.398 92 V HA 0.797 4.917 4.120 -0.000 0.000 0.286 92 V C 0.586 176.657 176.094 -0.038 0.000 1.026 92 V CA -0.206 62.074 62.300 -0.033 0.000 0.868 92 V CB 1.516 33.323 31.823 -0.027 0.000 0.982 92 V HN 1.145 nan 8.190 nan 0.000 0.443 93 A N 6.312 129.094 122.820 -0.062 0.000 2.304 93 A HA 0.819 5.139 4.320 -0.000 0.000 0.323 93 A C -0.687 176.838 177.584 -0.098 0.000 1.195 93 A CA -0.532 51.458 52.037 -0.078 0.000 0.826 93 A CB 0.590 19.529 19.000 -0.103 0.000 1.184 93 A HN 0.589 nan 8.150 nan 0.000 0.496 94 I N 3.105 123.623 120.570 -0.088 0.000 2.331 94 I HA 0.274 4.444 4.170 -0.000 0.000 0.292 94 I C -0.005 176.038 176.117 -0.123 0.000 0.998 94 I CA -0.713 60.535 61.300 -0.086 0.000 1.267 94 I CB 1.155 39.120 38.000 -0.057 0.000 1.386 94 I HN 0.296 nan 8.210 nan 0.000 0.476 95 V N 6.007 125.832 119.914 -0.149 0.000 2.407 95 V HA 0.354 4.474 4.120 -0.000 0.000 0.278 95 V C -0.311 175.718 176.094 -0.108 0.000 1.037 95 V CA -0.387 61.796 62.300 -0.195 0.000 0.900 95 V CB 1.584 33.232 31.823 -0.291 0.000 0.983 95 V HN 0.742 nan 8.190 nan 0.000 0.459 96 D N 4.551 124.903 120.400 -0.079 0.000 2.328 96 D HA 0.506 5.146 4.640 -0.000 0.000 0.243 96 D C -1.000 175.292 176.300 -0.012 0.000 1.324 96 D CA -0.109 53.868 54.000 -0.038 0.000 0.966 96 D CB 0.612 41.394 40.800 -0.031 0.000 1.324 96 D HN 0.425 nan 8.370 nan 0.000 0.549 97 I N 2.165 122.742 120.570 0.012 0.000 2.608 97 I HA 0.514 4.684 4.170 -0.000 0.000 0.295 97 I C -0.606 175.545 176.117 0.056 0.000 1.049 97 I CA -1.253 60.076 61.300 0.048 0.000 1.063 97 I CB 2.393 40.455 38.000 0.104 0.000 1.248 97 I HN 0.003 nan 8.210 nan 0.000 0.424 98 V N 3.815 123.763 119.914 0.055 0.000 2.448 98 V HA 0.438 4.558 4.120 -0.000 0.000 0.295 98 V C -1.113 175.021 176.094 0.066 0.000 1.025 98 V CA -0.345 61.989 62.300 0.057 0.000 0.859 98 V CB 1.883 33.731 31.823 0.042 0.000 0.988 98 V HN 0.741 nan 8.190 nan 0.000 0.431 99 D N 5.133 125.580 120.400 0.079 0.000 2.934 99 D HA 0.558 5.198 4.640 -0.000 0.000 0.230 99 D C -2.110 174.234 176.300 0.073 0.000 1.204 99 D CA -1.258 52.787 54.000 0.074 0.000 0.873 99 D CB 3.441 44.296 40.800 0.091 0.000 1.645 99 D HN 0.283 nan 8.370 nan 0.000 0.502 100 P HA 0.076 nan 4.420 nan 0.000 0.252 100 P C 0.939 178.275 177.300 0.060 0.000 1.218 100 P CA -0.020 63.113 63.100 0.055 0.000 0.807 100 P CB 0.790 32.513 31.700 0.038 0.000 1.072 101 L N 0.417 121.665 121.223 0.041 0.000 2.168 101 L HA 0.186 4.526 4.340 -0.000 0.000 0.203 101 L C 1.606 178.519 176.870 0.073 0.000 1.078 101 L CA 0.479 55.326 54.840 0.012 0.000 0.780 101 L CB -0.850 41.158 42.059 -0.084 0.000 0.939 101 L HN -0.092 nan 8.230 nan 0.000 0.451 102 I N -2.528 118.097 120.570 0.091 0.000 2.836 102 I HA 0.333 4.503 4.170 -0.000 0.000 0.285 102 I C 0.426 176.643 176.117 0.165 0.000 1.174 102 I CA 0.105 61.496 61.300 0.153 0.000 1.405 102 I CB 0.766 38.856 38.000 0.150 0.000 1.385 102 I HN 0.031 nan 8.210 nan 0.000 0.594 103 S N 3.883 119.689 115.700 0.176 0.000 2.618 103 S HA 0.564 5.034 4.470 -0.000 0.000 0.277 103 S C 0.024 174.665 174.600 0.068 0.000 1.138 103 S CA -0.936 57.342 58.200 0.130 0.000 0.844 103 S CB 1.753 65.041 63.200 0.148 0.000 1.127 103 S HN 0.746 nan 8.310 nan 0.000 0.474 104 L N 2.188 123.437 121.223 0.043 0.000 2.640 104 L HA 0.350 4.690 4.340 -0.000 0.000 0.230 104 L C 0.255 177.123 176.870 -0.004 0.000 1.123 104 L CA 0.003 54.842 54.840 -0.002 0.000 0.900 104 L CB 0.089 42.154 42.059 0.011 0.000 1.146 104 L HN 0.750 nan 8.230 nan 0.000 0.484 105 S N -2.008 113.700 115.700 0.012 0.000 2.615 105 S HA 0.810 5.280 4.470 -0.000 0.000 0.269 105 S C -0.083 174.514 174.600 -0.006 0.000 1.161 105 S CA -0.212 57.988 58.200 -0.001 0.000 0.817 105 S CB 2.089 65.288 63.200 -0.001 0.000 1.131 105 S HN 0.281 nan 8.310 nan 0.000 0.467 106 G N 0.913 109.698 108.800 -0.025 0.000 2.693 106 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.226 106 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.226 106 G C 0.309 175.166 174.900 -0.071 0.000 1.354 106 G CA 0.375 45.439 45.100 -0.061 0.000 0.873 106 G HN 0.885 nan 8.290 nan 0.000 0.562 107 E N -1.075 119.018 120.200 -0.179 0.000 2.153 107 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 107 E C 1.318 177.922 176.600 0.008 0.000 0.988 107 E CA 1.445 57.734 56.400 -0.186 0.000 0.811 107 E CB -0.101 29.340 29.700 -0.432 0.000 0.746 107 E HN 0.455 nan 8.360 nan 0.000 0.466 108 Y N 0.132 120.512 120.300 0.135 0.000 2.583 108 Y HA 0.194 4.744 4.550 -0.000 0.000 0.294 108 Y C 0.642 176.699 175.900 0.261 0.000 1.170 108 Y CA -0.652 57.596 58.100 0.247 0.000 1.265 108 Y CB -0.295 38.236 38.460 0.119 0.000 1.119 108 Y HN -0.202 nan 8.280 nan 0.000 0.522 109 S N 1.428 117.262 115.700 0.222 0.000 2.549 109 S HA 0.126 4.596 4.470 -0.000 0.000 0.286 109 S C 1.275 175.837 174.600 -0.064 0.000 1.314 109 S CA -0.359 57.880 58.200 0.064 0.000 1.062 109 S CB 0.165 63.362 63.200 -0.006 0.000 0.865 109 S HN 0.506 nan 8.310 nan 0.000 0.498 110 I N 3.080 123.571 120.570 -0.132 0.000 3.956 110 I HA 0.376 4.546 4.170 -0.000 0.000 0.333 110 I C -0.130 175.812 176.117 -0.292 0.000 1.302 110 I CA -0.544 60.585 61.300 -0.286 0.000 1.122 110 I CB 0.029 37.888 38.000 -0.236 0.000 1.013 110 I HN 0.375 nan 8.210 nan 0.000 0.405 111 I N 3.647 124.084 120.570 -0.223 0.000 2.683 111 I HA 0.121 4.291 4.170 -0.000 0.000 0.286 111 I C 1.549 177.569 176.117 -0.162 0.000 1.175 111 I CA 1.331 62.517 61.300 -0.191 0.000 1.429 111 I CB -0.240 37.686 38.000 -0.124 0.000 1.371 111 I HN 0.600 nan 8.210 nan 0.000 0.569 112 G N 5.923 114.641 108.800 -0.137 0.000 2.176 112 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.253 112 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.253 112 G C 0.571 175.406 174.900 -0.109 0.000 0.979 112 G CA -0.102 44.939 45.100 -0.098 0.000 0.641 112 G HN 0.607 nan 8.290 nan 0.000 0.530 113 R N -0.602 119.795 120.500 -0.173 0.000 2.867 113 R HA 0.713 5.053 4.340 -0.000 0.000 0.227 113 R C -0.505 175.729 176.300 -0.111 0.000 1.372 113 R CA -0.292 55.702 56.100 -0.177 0.000 1.083 113 R CB 0.659 30.751 30.300 -0.348 0.000 1.596 113 R HN 0.121 nan 8.270 nan 0.000 0.522 114 T N 1.406 115.922 114.554 -0.063 0.000 2.792 114 T HA 0.321 4.671 4.350 -0.000 0.000 0.280 114 T C -0.632 174.062 174.700 -0.009 0.000 0.990 114 T CA -0.572 61.514 62.100 -0.024 0.000 0.960 114 T CB 1.272 70.141 68.868 0.003 0.000 0.939 114 T HN 0.243 nan 8.240 nan 0.000 0.439 115 M N 4.438 124.027 119.600 -0.019 0.000 2.188 115 M HA 0.540 5.020 4.480 -0.000 0.000 0.357 115 M C -1.286 174.974 176.300 -0.066 0.000 1.204 115 M CA -0.276 54.999 55.300 -0.042 0.000 1.095 115 M CB 0.482 33.103 32.600 0.035 0.000 1.604 115 M HN 0.373 nan 8.290 nan 0.000 0.464 116 V N 5.304 125.160 119.914 -0.097 0.000 2.656 116 V HA 0.635 4.755 4.120 -0.000 0.000 0.307 116 V C -1.236 174.805 176.094 -0.089 0.000 1.051 116 V CA -0.934 61.268 62.300 -0.163 0.000 0.893 116 V CB 2.036 33.631 31.823 -0.380 0.000 0.999 116 V HN 0.633 nan 8.190 nan 0.000 0.426 117 V N 4.776 124.648 119.914 -0.069 0.000 2.417 117 V HA 0.584 4.704 4.120 -0.000 0.000 0.291 117 V C -0.476 175.562 176.094 -0.093 0.000 1.024 117 V CA -0.195 62.146 62.300 0.068 0.000 0.861 117 V CB 1.301 33.195 31.823 0.118 0.000 0.985 117 V HN 0.913 nan 8.190 nan 0.000 0.436 118 H N 3.542 122.674 119.070 0.104 0.000 2.544 118 H HA 0.314 4.870 4.556 0.000 0.000 0.342 118 H C 0.608 176.074 175.328 0.229 0.000 1.185 118 H CA 0.013 56.142 56.048 0.134 0.000 1.264 118 H CB 2.137 31.992 29.762 0.155 0.000 1.607 118 H HN 0.834 nan 8.280 nan 0.000 0.550 119 E N 1.194 121.595 120.200 0.335 0.000 2.077 119 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 119 E C -0.304 176.466 176.600 0.284 0.000 0.989 119 E CA 1.197 57.773 56.400 0.294 0.000 0.800 119 E CB 0.394 30.207 29.700 0.188 0.000 0.746 119 E HN 0.403 nan 8.360 nan 0.000 0.452 120 K N 0.048 120.564 120.400 0.193 0.000 2.313 120 K HA 0.398 4.718 4.320 -0.000 0.000 0.235 120 K C -2.680 173.932 176.600 0.019 0.000 1.035 120 K CA -2.430 53.884 56.287 0.045 0.000 0.868 120 K CB 1.642 34.171 32.500 0.048 0.000 1.232 120 K HN -0.142 nan 8.250 nan 0.000 0.459 121 P HA -0.037 nan 4.420 nan 0.000 0.271 121 P C -1.129 176.199 177.300 0.046 0.000 1.218 121 P CA -0.043 63.046 63.100 -0.019 0.000 0.780 121 P CB 0.414 32.090 31.700 -0.041 0.000 0.901 122 D N 1.737 122.196 120.400 0.097 0.000 2.277 122 D HA 0.023 4.663 4.640 -0.000 0.000 0.249 122 D C 0.362 176.743 176.300 0.135 0.000 1.134 122 D CA -0.291 53.810 54.000 0.169 0.000 0.863 122 D CB 0.558 41.555 40.800 0.329 0.000 1.143 122 D HN 0.302 nan 8.370 nan 0.000 0.458 123 D N 3.762 124.230 120.400 0.113 0.000 2.349 123 D HA -0.055 4.585 4.640 -0.000 0.000 0.224 123 D C 1.167 177.525 176.300 0.097 0.000 1.029 123 D CA -0.072 53.976 54.000 0.081 0.000 0.879 123 D CB -0.565 40.264 40.800 0.049 0.000 0.906 123 D HN 0.563 nan 8.370 nan 0.000 0.528 124 L N -1.555 119.765 121.223 0.161 0.000 4.232 124 L HA -0.237 4.103 4.340 -0.000 0.000 0.415 124 L C 1.394 178.298 176.870 0.057 0.000 1.168 124 L CA 0.209 55.101 54.840 0.087 0.000 0.966 124 L CB -2.190 39.884 42.059 0.024 0.000 2.052 124 L HN 0.426 nan 8.230 nan 0.000 0.887 125 G N -0.371 108.533 108.800 0.172 0.000 2.176 125 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.253 125 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.253 125 G C 0.567 175.489 174.900 0.036 0.000 0.979 125 G CA 0.475 45.634 45.100 0.098 0.000 0.641 125 G HN 0.479 nan 8.290 nan 0.000 0.530 126 R N 0.387 120.906 120.500 0.032 0.000 2.609 126 R HA 0.393 4.733 4.340 -0.000 0.000 0.326 126 R C 2.131 178.440 176.300 0.015 0.000 1.090 126 R CA 0.483 56.592 56.100 0.015 0.000 1.072 126 R CB 0.276 30.582 30.300 0.009 0.000 1.330 126 R HN 0.273 nan 8.270 nan 0.000 0.572 127 G N -0.598 108.213 108.800 0.019 0.000 2.712 127 G HA2 0.108 4.068 3.960 -0.000 0.000 0.212 127 G HA3 0.108 4.068 3.960 -0.000 0.000 0.212 127 G C 1.113 176.016 174.900 0.005 0.000 1.142 127 G CA 0.558 45.665 45.100 0.012 0.000 0.789 127 G HN 0.450 nan 8.290 nan 0.000 0.535 128 G N 0.317 109.119 108.800 0.004 0.000 2.284 128 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.247 128 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.247 128 G C 0.539 175.439 174.900 -0.001 0.000 1.012 128 G CA 0.563 45.663 45.100 0.001 0.000 0.618 128 G HN 0.978 nan 8.290 nan 0.000 0.521 129 N N 0.427 119.126 118.700 -0.001 0.000 2.530 129 N HA 0.481 5.221 4.740 -0.000 0.000 0.283 129 N C 0.923 176.429 175.510 -0.006 0.000 1.238 129 N CA -0.034 53.014 53.050 -0.004 0.000 0.971 129 N CB 0.685 39.170 38.487 -0.005 0.000 1.195 129 N HN 0.282 nan 8.380 nan 0.000 0.583 130 E N -0.606 119.590 120.200 -0.008 0.000 2.047 130 E HA -0.231 4.119 4.350 -0.000 0.000 0.191 130 E C 0.944 177.533 176.600 -0.017 0.000 0.987 130 E CA 0.937 57.331 56.400 -0.010 0.000 0.799 130 E CB 0.003 29.698 29.700 -0.008 0.000 0.752 130 E HN 0.636 nan 8.360 nan 0.000 0.449 131 E N 0.503 120.689 120.200 -0.024 0.000 2.118 131 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 131 E C 1.924 178.487 176.600 -0.063 0.000 0.992 131 E CA 1.250 57.624 56.400 -0.043 0.000 0.804 131 E CB -0.468 29.210 29.700 -0.036 0.000 0.741 131 E HN 0.169 nan 8.360 nan 0.000 0.458 132 S N -0.924 114.754 115.700 -0.036 0.000 2.387 132 S HA -0.184 4.286 4.470 -0.000 0.000 0.230 132 S C 1.904 176.503 174.600 -0.001 0.000 1.035 132 S CA 2.161 60.348 58.200 -0.022 0.000 1.014 132 S CB -0.671 62.533 63.200 0.008 0.000 0.836 132 S HN 0.563 nan 8.310 nan 0.000 0.466 133 T N -2.140 112.417 114.554 0.004 0.000 3.148 133 T HA 0.287 4.637 4.350 -0.000 0.000 0.253 133 T C 1.296 176.018 174.700 0.037 0.000 1.134 133 T CA 0.208 62.326 62.100 0.029 0.000 1.051 133 T CB 0.007 68.879 68.868 0.006 0.000 0.959 133 T HN 0.423 nan 8.240 nan 0.000 0.525 134 K N 0.824 121.208 120.400 -0.026 0.000 2.312 134 K HA 0.132 4.452 4.320 -0.000 0.000 0.206 134 K C 2.173 178.648 176.600 -0.209 0.000 1.121 134 K CA 1.060 57.329 56.287 -0.030 0.000 0.923 134 K CB 0.452 32.909 32.500 -0.071 0.000 1.162 134 K HN 0.415 nan 8.250 nan 0.000 0.478 135 T N -3.460 110.851 114.554 -0.406 0.000 3.004 135 T HA 0.237 4.587 4.350 -0.000 0.000 0.266 135 T C 1.219 175.434 174.700 -0.808 0.000 0.986 135 T CA 0.445 62.175 62.100 -0.616 0.000 0.902 135 T CB 1.081 69.754 68.868 -0.325 0.000 1.118 135 T HN 0.315 nan 8.240 nan 0.000 0.522 136 G N 2.536 110.938 108.800 -0.663 0.000 2.148 136 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.254 136 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.254 136 G C 0.413 175.258 174.900 -0.092 0.000 0.981 136 G CA 0.094 45.049 45.100 -0.241 0.000 0.670 136 G HN 0.649 nan 8.290 nan 0.000 0.528 137 N N -2.040 116.591 118.700 -0.115 0.000 2.725 137 N HA -0.268 4.472 4.740 -0.000 0.000 0.249 137 N C 1.440 176.937 175.510 -0.021 0.000 1.103 137 N CA 1.474 54.494 53.050 -0.050 0.000 0.707 137 N CB -1.341 37.134 38.487 -0.019 0.000 1.043 137 N HN 1.571 nan 8.380 nan 0.000 0.553 138 A N -0.051 122.740 122.820 -0.050 0.000 2.209 138 A HA 0.398 4.718 4.320 -0.000 0.000 0.212 138 A C 1.576 179.202 177.584 0.070 0.000 1.158 138 A CA 1.775 53.799 52.037 -0.021 0.000 0.742 138 A CB -0.228 18.714 19.000 -0.097 0.000 0.790 138 A HN 1.205 nan 8.150 nan 0.000 0.472 139 G N -0.526 108.316 108.800 0.071 0.000 2.593 139 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.237 139 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.237 139 G C 0.383 175.447 174.900 0.274 0.000 1.312 139 G CA 0.364 45.548 45.100 0.140 0.000 0.896 139 G HN 1.785 nan 8.290 nan 0.000 0.574 140 S N -0.335 115.492 115.700 0.212 0.000 2.589 140 S HA 0.518 4.988 4.470 -0.000 0.000 0.265 140 S C 0.544 175.236 174.600 0.153 0.000 1.342 140 S CA 0.553 58.859 58.200 0.177 0.000 1.005 140 S CB 0.757 64.014 63.200 0.095 0.000 0.909 140 S HN 0.822 nan 8.310 nan 0.000 0.555 141 R N 1.930 122.431 120.500 0.000 0.000 2.205 141 R HA 0.348 4.688 4.340 -0.000 0.000 0.342 141 R C 0.628 176.865 176.300 -0.105 0.000 1.058 141 R CA -0.315 55.672 56.100 -0.188 0.000 0.904 141 R CB 0.398 30.565 30.300 -0.222 0.000 1.089 141 R HN 0.644 nan 8.270 nan 0.000 0.471 142 L N 1.450 122.613 121.223 -0.099 0.000 2.095 142 L HA 0.117 4.457 4.340 -0.000 0.000 0.204 142 L C 0.865 177.692 176.870 -0.071 0.000 1.080 142 L CA 0.838 55.641 54.840 -0.062 0.000 0.759 142 L CB 0.003 42.026 42.059 -0.060 0.000 0.914 142 L HN 0.634 nan 8.230 nan 0.000 0.439 143 A N -1.363 121.402 122.820 -0.090 0.000 2.604 143 A HA 0.613 4.933 4.320 -0.000 0.000 0.295 143 A C -1.160 176.376 177.584 -0.080 0.000 1.067 143 A CA -0.552 51.444 52.037 -0.068 0.000 0.683 143 A CB 1.282 20.254 19.000 -0.048 0.000 1.281 143 A HN 0.264 nan 8.150 nan 0.000 0.407 144 c N -0.962 117.601 118.600 -0.062 0.000 3.321 144 c HA 1.057 5.627 4.570 -0.000 0.000 0.329 144 c C 0.078 174.150 174.090 -0.030 0.000 1.394 144 c CA -0.120 56.172 56.329 -0.062 0.000 1.291 144 c CB 1.223 43.671 42.510 -0.102 0.000 1.606 144 c HN 2.404 nan 8.230 nan 0.000 0.463 145 G N -0.146 108.643 108.800 -0.019 0.000 2.703 145 G HA2 0.614 4.574 3.960 -0.000 0.000 0.294 145 G HA3 0.614 4.574 3.960 -0.000 0.000 0.294 145 G C -1.601 173.294 174.900 -0.007 0.000 1.451 145 G CA -0.500 44.596 45.100 -0.006 0.000 0.869 145 G HN 1.237 nan 8.290 nan 0.000 0.516 146 V N 1.535 121.442 119.914 -0.011 0.000 2.583 146 V HA 0.268 4.388 4.120 -0.000 0.000 0.287 146 V C 0.586 176.659 176.094 -0.035 0.000 1.051 146 V CA -0.270 62.015 62.300 -0.026 0.000 1.010 146 V CB 1.206 33.016 31.823 -0.021 0.000 0.988 146 V HN 0.539 nan 8.190 nan 0.000 0.478 147 I N 4.573 125.094 120.570 -0.081 0.000 2.379 147 I HA 0.430 4.600 4.170 -0.000 0.000 0.290 147 I C 0.969 177.017 176.117 -0.114 0.000 1.063 147 I CA 0.596 61.813 61.300 -0.138 0.000 1.351 147 I CB 0.562 38.364 38.000 -0.330 0.000 1.410 147 I HN 0.752 nan 8.210 nan 0.000 0.505 148 G N 6.353 115.117 108.800 -0.061 0.000 2.568 148 G HA2 0.694 4.654 3.960 -0.000 0.000 0.313 148 G HA3 0.694 4.654 3.960 -0.000 0.000 0.313 148 G C -0.530 174.357 174.900 -0.023 0.000 1.227 148 G CA -0.853 44.224 45.100 -0.039 0.000 0.979 148 G HN 0.448 nan 8.290 nan 0.000 0.486 149 I N 1.111 121.673 120.570 -0.013 0.000 2.556 149 I HA 0.376 4.546 4.170 -0.000 0.000 0.284 149 I C 0.890 177.026 176.117 0.032 0.000 1.114 149 I CA 0.116 61.419 61.300 0.005 0.000 1.418 149 I CB 1.168 39.168 38.000 -0.000 0.000 1.394 149 I HN 0.502 nan 8.210 nan 0.000 0.552 150 A N 6.690 129.544 122.820 0.056 0.000 2.350 150 A HA 0.569 4.889 4.320 -0.000 0.000 0.318 150 A C -0.180 177.440 177.584 0.061 0.000 1.132 150 A CA -0.783 51.299 52.037 0.075 0.000 0.811 150 A CB 1.155 20.231 19.000 0.127 0.000 1.313 150 A HN 0.714 nan 8.150 nan 0.000 0.454 151 K N 0.000 120.433 120.400 0.056 0.000 2.780 151 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 151 K CA 0.000 56.312 56.287 0.041 0.000 0.838 151 K CB 0.000 32.520 32.500 0.034 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543