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 1s59_1_E DATA FIRST_RESID 83 DATA SEQUENCE VEETYIMVKP DGIQRGLVGE IISRFEKKGF KLIGLKMFQC PKELAEEHYK DATA SEQUENCE DLSAKSFFPN LIEYITSGPV VCMAWEGVGV VASARKLIGK TDPLQAEPGT DATA SEQUENCE IRGDLAVQTG RNIVHGSDSP ENGKREIGLW FKEGELCKWD SALATWLRE 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 83 V HA 0.000 nan 4.120 nan 0.000 0.244 83 V C 0.000 176.088 176.094 -0.010 0.000 1.182 83 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 83 V CB 0.000 31.811 31.823 -0.021 0.000 1.184 84 E N 2.763 122.962 120.200 -0.002 0.000 2.452 84 E HA 0.224 4.574 4.350 0.001 0.000 0.261 84 E C -0.516 176.072 176.600 -0.020 0.000 0.987 84 E CA 0.264 56.659 56.400 -0.008 0.000 0.926 84 E CB 0.678 30.374 29.700 -0.007 0.000 0.934 84 E HN 0.682 nan 8.360 nan 0.000 0.452 85 E N 2.395 122.583 120.200 -0.020 0.000 2.293 85 E HA 0.340 4.691 4.350 0.001 0.000 0.270 85 E C -1.023 175.572 176.600 -0.008 0.000 0.879 85 E CA -0.816 55.572 56.400 -0.021 0.000 0.756 85 E CB 2.313 32.002 29.700 -0.020 0.000 1.208 85 E HN 0.364 nan 8.360 nan 0.000 0.428 86 T N 0.768 115.317 114.554 -0.008 0.000 2.906 86 T HA 0.380 4.730 4.350 0.001 0.000 0.295 86 T C -1.917 172.844 174.700 0.102 0.000 1.075 86 T CA -0.539 61.569 62.100 0.013 0.000 1.005 86 T CB 0.846 69.655 68.868 -0.099 0.000 1.136 86 T HN 0.421 nan 8.240 nan 0.000 0.498 87 Y N 3.650 123.953 120.300 0.005 0.000 2.331 87 Y HA 0.734 5.284 4.550 0.001 0.000 0.338 87 Y C -0.996 174.885 175.900 -0.032 0.000 0.992 87 Y CA -1.416 56.717 58.100 0.055 0.000 1.121 87 Y CB 0.561 39.097 38.460 0.127 0.000 1.184 87 Y HN 0.520 nan 8.280 nan 0.000 0.469 88 I N 8.082 128.270 120.570 -0.637 0.000 2.533 88 I HA 0.453 4.624 4.170 0.001 0.000 0.290 88 I C -0.905 174.777 176.117 -0.725 0.000 1.056 88 I CA -0.919 60.016 61.300 -0.608 0.000 1.057 88 I CB 2.122 39.848 38.000 -0.456 0.000 1.240 88 I HN 0.678 nan 8.210 nan 0.000 0.423 89 M N 6.535 125.802 119.600 -0.554 0.000 2.386 89 M HA 0.549 5.030 4.480 0.001 0.000 0.293 89 M C -1.870 174.329 176.300 -0.168 0.000 1.120 89 M CA -0.626 54.413 55.300 -0.434 0.000 0.909 89 M CB 2.263 34.478 32.600 -0.642 0.000 1.661 89 M HN 0.293 nan 8.290 nan 0.000 0.452 90 V N 4.864 124.718 119.914 -0.100 0.000 2.432 90 V HA 0.366 4.486 4.120 0.001 0.000 0.275 90 V C 0.042 176.106 176.094 -0.049 0.000 1.043 90 V CA -0.575 61.711 62.300 -0.025 0.000 0.925 90 V CB 1.049 32.882 31.823 0.017 0.000 0.985 90 V HN 0.858 nan 8.190 nan 0.000 0.466 91 K N 5.131 125.514 120.400 -0.028 0.000 2.102 91 K HA 0.300 4.621 4.320 0.001 0.000 0.244 91 K C -1.668 174.887 176.600 -0.074 0.000 1.021 91 K CA -1.442 54.787 56.287 -0.096 0.000 0.913 91 K CB 0.249 32.695 32.500 -0.090 0.000 1.062 91 K HN 0.250 nan 8.250 nan 0.000 0.485 92 P HA -0.270 nan 4.420 nan 0.000 0.216 92 P C 0.528 177.843 177.300 0.026 0.000 1.154 92 P CA 1.620 64.680 63.100 -0.067 0.000 0.865 92 P CB 0.035 31.664 31.700 -0.117 0.000 0.789 93 D N -1.356 119.107 120.400 0.105 0.000 2.178 93 D HA -0.082 4.558 4.640 0.001 0.000 0.202 93 D C 2.172 178.522 176.300 0.082 0.000 0.974 93 D CA 1.562 55.641 54.000 0.130 0.000 0.841 93 D CB -1.477 39.447 40.800 0.207 0.000 0.953 93 D HN 0.165 nan 8.370 nan 0.000 0.478 94 G N 0.651 109.495 108.800 0.073 0.000 2.408 94 G HA2 -0.155 3.806 3.960 0.001 0.000 0.217 94 G HA3 -0.155 3.806 3.960 0.001 0.000 0.217 94 G C 1.633 176.558 174.900 0.042 0.000 1.150 94 G CA 0.628 45.761 45.100 0.055 0.000 0.776 94 G HN 0.191 nan 8.290 nan 0.000 0.542 95 I N 0.509 121.099 120.570 0.033 0.000 2.133 95 I HA -0.101 4.070 4.170 0.001 0.000 0.238 95 I C 2.862 178.996 176.117 0.029 0.000 1.074 95 I CA 0.794 62.111 61.300 0.028 0.000 1.342 95 I CB -0.675 37.336 38.000 0.018 0.000 1.053 95 I HN 0.082 nan 8.210 nan 0.000 0.404 96 Q N 0.542 120.360 119.800 0.030 0.000 2.062 96 Q HA -0.232 4.109 4.340 0.001 0.000 0.209 96 Q C 2.341 178.358 176.000 0.029 0.000 0.996 96 Q CA 1.746 57.566 55.803 0.029 0.000 0.859 96 Q CB -0.490 28.270 28.738 0.037 0.000 0.920 96 Q HN 0.515 nan 8.270 nan 0.000 0.415 97 R N -0.557 119.963 120.500 0.033 0.000 2.339 97 R HA 0.049 4.389 4.340 0.001 0.000 0.199 97 R C 0.867 177.183 176.300 0.027 0.000 1.018 97 R CA 0.501 56.618 56.100 0.029 0.000 1.036 97 R CB -0.109 30.210 30.300 0.032 0.000 0.899 97 R HN 0.381 nan 8.270 nan 0.000 0.473 98 G N 1.563 110.380 108.800 0.028 0.000 2.333 98 G HA2 -0.237 3.724 3.960 0.001 0.000 0.296 98 G HA3 -0.237 3.724 3.960 0.001 0.000 0.296 98 G C 0.261 175.180 174.900 0.031 0.000 1.059 98 G CA -0.104 45.013 45.100 0.028 0.000 1.050 98 G HN 0.330 nan 8.290 nan 0.000 0.508 99 L N -0.409 120.836 121.223 0.036 0.000 2.728 99 L HA 0.134 4.475 4.340 0.001 0.000 0.238 99 L C 2.422 179.323 176.870 0.052 0.000 1.143 99 L CA -0.290 54.574 54.840 0.038 0.000 0.937 99 L CB 0.240 42.321 42.059 0.037 0.000 1.225 99 L HN 0.255 nan 8.230 nan 0.000 0.507 100 V N 0.974 120.921 119.914 0.055 0.000 2.233 100 V HA -0.249 3.872 4.120 0.001 0.000 0.247 100 V C 2.649 178.797 176.094 0.089 0.000 1.050 100 V CA 2.488 64.831 62.300 0.072 0.000 1.010 100 V CB -1.050 30.811 31.823 0.064 0.000 0.637 100 V HN 0.600 nan 8.190 nan 0.000 0.444 101 G N -0.773 108.071 108.800 0.073 0.000 2.440 101 G HA2 -0.332 3.628 3.960 0.001 0.000 0.218 101 G HA3 -0.332 3.628 3.960 0.001 0.000 0.218 101 G C 1.481 176.429 174.900 0.079 0.000 1.154 101 G CA 1.175 46.322 45.100 0.078 0.000 0.767 101 G HN 0.593 nan 8.290 nan 0.000 0.552 102 E N 0.386 120.620 120.200 0.057 0.000 2.012 102 E HA -0.134 4.217 4.350 0.001 0.000 0.197 102 E C 2.452 179.075 176.600 0.038 0.000 1.007 102 E CA 1.270 57.691 56.400 0.036 0.000 0.816 102 E CB -0.347 29.365 29.700 0.021 0.000 0.762 102 E HN 0.473 nan 8.360 nan 0.000 0.451 103 I N 0.469 121.076 120.570 0.063 0.000 2.163 103 I HA -0.309 3.861 4.170 0.001 0.000 0.243 103 I C 2.418 178.644 176.117 0.183 0.000 1.085 103 I CA 1.237 62.590 61.300 0.090 0.000 1.347 103 I CB -0.322 37.763 38.000 0.142 0.000 1.044 103 I HN 0.256 nan 8.210 nan 0.000 0.408 104 I N 0.024 120.742 120.570 0.248 0.000 2.091 104 I HA -0.351 3.819 4.170 0.001 0.000 0.239 104 I C 2.700 178.989 176.117 0.288 0.000 1.061 104 I CA 1.530 63.061 61.300 0.386 0.000 1.317 104 I CB -0.448 37.755 38.000 0.338 0.000 1.031 104 I HN 0.161 nan 8.210 nan 0.000 0.401 105 S N 0.225 116.025 115.700 0.166 0.000 2.380 105 S HA -0.234 4.236 4.470 0.001 0.000 0.229 105 S C 2.035 176.650 174.600 0.025 0.000 1.043 105 S CA 1.428 59.691 58.200 0.105 0.000 1.038 105 S CB -0.347 62.887 63.200 0.057 0.000 0.872 105 S HN 0.348 nan 8.310 nan 0.000 0.456 106 R N -0.492 119.964 120.500 -0.074 0.000 2.096 106 R HA -0.057 4.283 4.340 0.001 0.000 0.235 106 R C 1.834 177.907 176.300 -0.378 0.000 1.127 106 R CA 1.421 57.368 56.100 -0.255 0.000 0.968 106 R CB -0.391 29.669 30.300 -0.401 0.000 0.861 106 R HN 0.406 nan 8.270 nan 0.000 0.440 107 F N 0.798 120.586 119.950 -0.270 0.000 2.367 107 F HA -0.004 4.523 4.527 0.001 0.000 0.298 107 F C 2.204 177.825 175.800 -0.299 0.000 1.094 107 F CA 0.794 58.471 58.000 -0.538 0.000 1.409 107 F CB -0.086 38.021 39.000 -1.489 0.000 1.064 107 F HN 0.008 nan 8.300 nan 0.000 0.528 108 E N 0.525 120.815 120.200 0.150 0.000 2.015 108 E HA -0.202 4.148 4.350 0.001 0.000 0.191 108 E C 2.098 178.785 176.600 0.145 0.000 0.991 108 E CA 1.219 57.817 56.400 0.329 0.000 0.802 108 E CB -0.152 29.751 29.700 0.339 0.000 0.759 108 E HN 0.347 nan 8.360 nan 0.000 0.447 109 K N 0.921 121.353 120.400 0.053 0.000 2.074 109 K HA -0.230 4.090 4.320 0.001 0.000 0.209 109 K C 2.154 178.722 176.600 -0.053 0.000 1.048 109 K CA 1.391 57.676 56.287 -0.002 0.000 0.926 109 K CB -0.157 32.324 32.500 -0.033 0.000 0.713 109 K HN -0.127 nan 8.250 nan 0.000 0.444 110 K N 0.072 120.411 120.400 -0.102 0.000 2.113 110 K HA -0.169 4.151 4.320 0.001 0.000 0.208 110 K C 1.035 177.471 176.600 -0.274 0.000 1.047 110 K CA 2.009 58.189 56.287 -0.178 0.000 0.928 110 K CB -0.185 32.218 32.500 -0.161 0.000 0.716 110 K HN 0.373 nan 8.250 nan 0.000 0.446 111 G N -2.009 106.672 108.800 -0.199 0.000 2.151 111 G HA2 -0.125 3.836 3.960 0.001 0.000 0.140 111 G HA3 -0.125 3.836 3.960 0.001 0.000 0.140 111 G C -0.317 174.459 174.900 -0.206 0.000 1.020 111 G CA -0.261 44.720 45.100 -0.199 0.000 0.688 111 G HN 0.109 nan 8.290 nan 0.000 0.500 112 F N 0.973 121.054 119.950 0.218 0.000 2.377 112 F HA 0.636 5.163 4.527 0.001 0.000 0.328 112 F C 0.766 176.887 175.800 0.535 0.000 1.094 112 F CA -1.044 57.150 58.000 0.322 0.000 1.093 112 F CB 1.448 40.641 39.000 0.323 0.000 1.214 112 F HN 0.008 nan 8.300 nan 0.000 0.518 113 K N 2.833 123.562 120.400 0.549 0.000 2.227 113 K HA 0.432 4.752 4.320 0.001 0.000 0.280 113 K C -1.098 175.589 176.600 0.144 0.000 1.041 113 K CA -0.740 55.713 56.287 0.277 0.000 0.905 113 K CB 0.725 33.123 32.500 -0.171 0.000 1.068 113 K HN 0.595 nan 8.250 nan 0.000 0.470 114 L N 7.554 128.727 121.223 -0.083 0.000 2.315 114 L HA 0.233 4.574 4.340 0.001 0.000 0.283 114 L C 0.308 177.108 176.870 -0.117 0.000 1.089 114 L CA 0.368 54.765 54.840 -0.738 0.000 0.833 114 L CB 0.553 42.011 42.059 -1.001 0.000 1.170 114 L HN 0.805 nan 8.230 nan 0.000 0.442 115 I N 1.585 122.017 120.570 -0.230 0.000 4.154 115 I HA 0.600 4.770 4.170 0.001 0.000 0.334 115 I C 0.534 176.502 176.117 -0.248 0.000 1.371 115 I CA -0.070 61.184 61.300 -0.076 0.000 1.110 115 I CB 0.361 38.306 38.000 -0.093 0.000 1.085 115 I HN 0.625 nan 8.210 nan 0.000 0.398 116 G N 2.220 110.788 108.800 -0.387 0.000 2.760 116 G HA2 0.618 4.578 3.960 0.001 0.000 0.296 116 G HA3 0.618 4.578 3.960 0.001 0.000 0.296 116 G C -2.130 172.662 174.900 -0.180 0.000 1.427 116 G CA -0.406 44.419 45.100 -0.459 0.000 1.109 116 G HN 0.072 nan 8.290 nan 0.000 0.553 117 L N 1.393 122.654 121.223 0.064 0.000 2.545 117 L HA 0.935 5.275 4.340 0.001 0.000 0.258 117 L C -1.251 175.740 176.870 0.202 0.000 0.942 117 L CA -0.801 54.122 54.840 0.137 0.000 0.855 117 L CB 2.203 44.263 42.059 0.001 0.000 1.374 117 L HN 0.901 nan 8.230 nan 0.000 0.411 118 K N 3.990 124.497 120.400 0.179 0.000 2.633 118 K HA 0.360 4.680 4.320 0.001 0.000 0.268 118 K C -1.702 174.977 176.600 0.131 0.000 1.005 118 K CA -0.726 55.643 56.287 0.136 0.000 0.976 118 K CB 0.859 33.440 32.500 0.134 0.000 1.372 118 K HN 0.689 nan 8.250 nan 0.000 0.420 119 M N 4.382 124.056 119.600 0.125 0.000 2.200 119 M HA 0.468 4.949 4.480 0.001 0.000 0.355 119 M C -1.589 174.845 176.300 0.222 0.000 1.283 119 M CA -0.054 55.324 55.300 0.131 0.000 1.124 119 M CB 0.369 33.020 32.600 0.085 0.000 1.625 119 M HN 0.686 nan 8.290 nan 0.000 0.463 120 F N 3.870 123.832 119.950 0.021 0.000 2.596 120 F HA 0.368 4.896 4.527 0.001 0.000 0.311 120 F C -1.385 174.440 175.800 0.041 0.000 1.116 120 F CA -0.702 57.317 58.000 0.032 0.000 0.957 120 F CB 1.616 40.645 39.000 0.049 0.000 1.250 120 F HN 0.562 nan 8.300 nan 0.000 0.444 121 Q N 5.504 124.917 119.800 -0.645 0.000 2.390 121 Q HA 0.328 4.669 4.340 0.001 0.000 0.249 121 Q C -0.943 174.438 176.000 -1.031 0.000 0.996 121 Q CA -0.215 55.253 55.803 -0.559 0.000 0.899 121 Q CB 0.738 29.278 28.738 -0.330 0.000 1.216 121 Q HN 0.807 nan 8.270 nan 0.000 0.465 122 C N 8.349 127.264 119.300 -0.642 0.000 2.566 122 C HA 0.511 4.971 4.460 0.001 0.000 0.393 122 C C -2.048 172.791 174.990 -0.251 0.000 1.309 122 C CA -1.582 57.190 59.018 -0.410 0.000 1.801 122 C CB -0.308 27.516 27.740 0.139 0.000 2.493 122 C HN 0.724 nan 8.230 nan 0.000 0.575 123 P HA 0.173 nan 4.420 nan 0.000 0.278 123 P C 0.415 177.665 177.300 -0.083 0.000 1.238 123 P CA -0.100 62.922 63.100 -0.129 0.000 0.794 123 P CB 0.717 32.359 31.700 -0.096 0.000 0.955 124 K N 1.954 122.319 120.400 -0.057 0.000 2.030 124 K HA -0.246 4.074 4.320 0.001 0.000 0.222 124 K C 1.776 178.364 176.600 -0.019 0.000 1.056 124 K CA 1.966 58.233 56.287 -0.033 0.000 0.957 124 K CB -0.792 31.694 32.500 -0.023 0.000 0.727 124 K HN 0.623 nan 8.250 nan 0.000 0.452 125 E N 0.632 120.821 120.200 -0.019 0.000 2.070 125 E HA -0.221 4.129 4.350 0.001 0.000 0.197 125 E C 2.053 178.634 176.600 -0.032 0.000 1.004 125 E CA 1.265 57.662 56.400 -0.006 0.000 0.805 125 E CB -0.095 29.596 29.700 -0.014 0.000 0.744 125 E HN 0.143 nan 8.360 nan 0.000 0.451 126 L N 0.750 121.914 121.223 -0.098 0.000 2.093 126 L HA -0.055 4.286 4.340 0.001 0.000 0.208 126 L C 2.199 178.940 176.870 -0.215 0.000 1.085 126 L CA 2.170 56.881 54.840 -0.215 0.000 0.755 126 L CB -0.818 41.049 42.059 -0.320 0.000 0.904 126 L HN 0.152 nan 8.230 nan 0.000 0.435 127 A N -0.548 122.212 122.820 -0.099 0.000 1.877 127 A HA -0.218 4.102 4.320 0.001 0.000 0.216 127 A C 2.163 179.857 177.584 0.183 0.000 1.186 127 A CA 1.777 53.856 52.037 0.071 0.000 0.620 127 A CB -0.660 18.409 19.000 0.116 0.000 0.822 127 A HN 0.614 nan 8.150 nan 0.000 0.443 128 E N -0.667 119.619 120.200 0.144 0.000 2.118 128 E HA -0.195 4.155 4.350 0.001 0.000 0.195 128 E C 2.052 178.825 176.600 0.288 0.000 0.992 128 E CA 1.027 57.607 56.400 0.300 0.000 0.804 128 E CB -0.105 29.766 29.700 0.285 0.000 0.741 128 E HN 0.528 nan 8.360 nan 0.000 0.458 129 E N 0.381 120.656 120.200 0.124 0.000 2.077 129 E HA -0.206 4.145 4.350 0.001 0.000 0.193 129 E C 1.971 178.616 176.600 0.075 0.000 0.989 129 E CA 1.123 57.561 56.400 0.063 0.000 0.800 129 E CB -0.196 29.482 29.700 -0.036 0.000 0.746 129 E HN 0.319 nan 8.360 nan 0.000 0.452 130 H N -0.704 118.335 119.070 -0.052 0.000 2.352 130 H HA -0.166 4.390 4.556 0.001 0.000 0.299 130 H C 0.626 175.901 175.328 -0.087 0.000 1.097 130 H CA 1.705 57.708 56.048 -0.076 0.000 1.311 130 H CB -0.239 29.496 29.762 -0.046 0.000 1.377 130 H HN 0.104 nan 8.280 nan 0.000 0.504 131 Y N 1.124 121.511 120.300 0.145 0.000 2.718 131 Y HA 0.175 4.725 4.550 0.001 0.000 0.322 131 Y C 1.877 177.913 175.900 0.226 0.000 1.122 131 Y CA -0.264 57.936 58.100 0.166 0.000 1.348 131 Y CB -0.312 38.359 38.460 0.352 0.000 1.174 131 Y HN 0.182 nan 8.280 nan 0.000 0.523 132 K N 1.119 121.645 120.400 0.210 0.000 2.044 132 K HA -0.291 4.029 4.320 0.001 0.000 0.224 132 K C 1.523 178.155 176.600 0.053 0.000 1.056 132 K CA 2.476 58.831 56.287 0.113 0.000 0.962 132 K CB -0.172 32.359 32.500 0.052 0.000 0.730 132 K HN 0.515 nan 8.250 nan 0.000 0.453 133 D N 0.237 120.678 120.400 0.069 0.000 2.351 133 D HA -0.176 4.464 4.640 0.001 0.000 0.216 133 D C 1.399 177.718 176.300 0.033 0.000 0.968 133 D CA 0.887 54.911 54.000 0.040 0.000 0.899 133 D CB -0.123 40.714 40.800 0.062 0.000 0.907 133 D HN 0.375 nan 8.370 nan 0.000 0.514 134 L N 1.157 122.438 121.223 0.097 0.000 2.700 134 L HA 0.095 4.436 4.340 0.001 0.000 0.234 134 L C 2.076 178.802 176.870 -0.241 0.000 1.156 134 L CA -0.047 54.848 54.840 0.092 0.000 0.946 134 L CB 0.103 42.395 42.059 0.388 0.000 1.216 134 L HN -0.052 nan 8.230 nan 0.000 0.493 135 S N 0.303 115.647 115.700 -0.593 0.000 2.442 135 S HA -0.128 4.343 4.470 0.001 0.000 0.236 135 S C 1.892 176.022 174.600 -0.782 0.000 1.007 135 S CA 0.902 58.283 58.200 -1.365 0.000 0.965 135 S CB -0.083 62.619 63.200 -0.830 0.000 0.773 135 S HN 0.401 nan 8.310 nan 0.000 0.504 136 A N 0.920 123.491 122.820 -0.414 0.000 2.238 136 A HA 0.278 4.598 4.320 0.001 0.000 0.210 136 A C 0.916 178.345 177.584 -0.259 0.000 1.179 136 A CA -0.124 51.752 52.037 -0.268 0.000 0.827 136 A CB -0.022 18.872 19.000 -0.177 0.000 0.856 136 A HN 0.248 nan 8.150 nan 0.000 0.488 137 K N -0.152 120.043 120.400 -0.341 0.000 2.187 137 K HA 0.142 4.462 4.320 0.001 0.000 0.247 137 K C 1.202 177.523 176.600 -0.465 0.000 1.019 137 K CA 0.253 56.229 56.287 -0.519 0.000 0.893 137 K CB 0.509 32.407 32.500 -1.003 0.000 1.025 137 K HN 0.137 nan 8.250 nan 0.000 0.500 138 S N 0.251 115.631 115.700 -0.534 0.000 2.414 138 S HA -0.071 4.399 4.470 0.001 0.000 0.227 138 S C 1.584 176.097 174.600 -0.145 0.000 1.022 138 S CA 0.748 58.797 58.200 -0.253 0.000 0.958 138 S CB -0.179 62.938 63.200 -0.140 0.000 0.797 138 S HN 0.488 nan 8.310 nan 0.000 0.493 139 F N -0.055 119.936 119.950 0.069 0.000 2.615 139 F HA 0.302 4.830 4.527 0.000 0.000 0.297 139 F C 1.575 177.422 175.800 0.079 0.000 1.124 139 F CA -0.528 57.501 58.000 0.048 0.000 1.451 139 F CB -1.291 37.714 39.000 0.008 0.000 1.103 139 F HN 0.174 nan 8.300 nan 0.000 0.569 140 F N 3.979 123.945 119.950 0.026 0.000 2.064 140 F HA -0.268 4.260 4.527 0.001 0.000 0.292 140 F C -0.331 175.535 175.800 0.109 0.000 1.107 140 F CA 2.651 60.705 58.000 0.090 0.000 1.243 140 F CB -1.903 37.081 39.000 -0.027 0.000 0.949 140 F HN -0.051 nan 8.300 nan 0.000 0.506 141 P HA -0.218 nan 4.420 nan 0.000 0.215 141 P C 1.044 178.323 177.300 -0.035 0.000 1.157 141 P CA 2.265 65.340 63.100 -0.042 0.000 0.874 141 P CB -0.422 31.313 31.700 0.058 0.000 0.790 142 N N 0.119 118.845 118.700 0.043 0.000 2.104 142 N HA -0.147 4.593 4.740 0.001 0.000 0.190 142 N C 1.955 177.501 175.510 0.060 0.000 1.024 142 N CA 0.861 53.944 53.050 0.054 0.000 0.853 142 N CB -1.162 37.369 38.487 0.072 0.000 1.008 142 N HN 0.133 nan 8.380 nan 0.000 0.424 143 L N 1.657 122.906 121.223 0.042 0.000 2.017 143 L HA -0.076 4.265 4.340 0.001 0.000 0.208 143 L C 1.974 178.861 176.870 0.027 0.000 1.073 143 L CA 1.377 56.233 54.840 0.028 0.000 0.745 143 L CB -0.626 41.360 42.059 -0.122 0.000 0.894 143 L HN 0.020 nan 8.230 nan 0.000 0.432 144 I N -0.126 120.366 120.570 -0.130 0.000 2.264 144 I HA -0.262 3.908 4.170 0.001 0.000 0.248 144 I C 2.487 178.593 176.117 -0.020 0.000 1.111 144 I CA 1.379 62.609 61.300 -0.117 0.000 1.382 144 I CB -1.348 36.474 38.000 -0.297 0.000 1.060 144 I HN 0.454 nan 8.210 nan 0.000 0.418 145 E N -0.033 120.169 120.200 0.005 0.000 2.028 145 E HA -0.257 4.094 4.350 0.001 0.000 0.191 145 E C 2.234 178.885 176.600 0.084 0.000 0.988 145 E CA 1.199 57.620 56.400 0.035 0.000 0.799 145 E CB -0.461 29.264 29.700 0.043 0.000 0.755 145 E HN 0.440 nan 8.360 nan 0.000 0.447 146 Y N 2.482 122.779 120.300 -0.005 0.000 2.102 146 Y HA -0.237 4.314 4.550 0.001 0.000 0.280 146 Y C 2.045 177.967 175.900 0.038 0.000 1.178 146 Y CA 1.872 59.977 58.100 0.010 0.000 1.146 146 Y CB -0.402 38.056 38.460 -0.002 0.000 0.968 146 Y HN 0.079 nan 8.280 nan 0.000 0.504 147 I N -1.600 118.819 120.570 -0.252 0.000 3.291 147 I HA 0.034 4.205 4.170 0.001 0.000 0.279 147 I C 1.421 177.473 176.117 -0.108 0.000 1.294 147 I CA 1.422 62.551 61.300 -0.284 0.000 1.428 147 I CB -0.689 37.303 38.000 -0.014 0.000 1.070 147 I HN 0.346 nan 8.210 nan 0.000 0.478 148 T N -2.565 111.952 114.554 -0.062 0.000 3.044 148 T HA 0.138 4.489 4.350 0.001 0.000 0.260 148 T C 1.570 176.240 174.700 -0.050 0.000 1.019 148 T CA 0.369 62.437 62.100 -0.053 0.000 0.921 148 T CB -0.204 68.641 68.868 -0.039 0.000 1.053 148 T HN 0.441 nan 8.240 nan 0.000 0.533 149 S N 0.455 116.132 115.700 -0.038 0.000 2.603 149 S HA 0.497 4.968 4.470 0.001 0.000 0.229 149 S C 1.010 175.599 174.600 -0.019 0.000 0.972 149 S CA 0.054 58.249 58.200 -0.008 0.000 0.935 149 S CB -0.410 62.817 63.200 0.045 0.000 0.769 149 S HN 0.996 nan 8.310 nan 0.000 0.536 150 G N 0.876 109.647 108.800 -0.048 0.000 2.466 150 G HA2 0.485 4.446 3.960 0.001 0.000 0.291 150 G HA3 0.485 4.446 3.960 0.001 0.000 0.291 150 G C -3.557 171.307 174.900 -0.061 0.000 1.460 150 G CA -1.041 44.033 45.100 -0.042 0.000 0.791 150 G HN 0.058 nan 8.290 nan 0.000 0.505 151 P HA 0.451 nan 4.420 nan 0.000 0.272 151 P C 0.113 177.399 177.300 -0.024 0.000 1.240 151 P CA -0.082 62.991 63.100 -0.045 0.000 0.791 151 P CB 1.560 33.247 31.700 -0.022 0.000 0.978 152 V N -1.829 118.093 119.914 0.013 0.000 3.155 152 V HA 0.676 4.797 4.120 0.001 0.000 0.313 152 V C -0.670 175.455 176.094 0.052 0.000 1.162 152 V CA -1.031 61.276 62.300 0.012 0.000 1.048 152 V CB 1.951 33.773 31.823 -0.002 0.000 1.092 152 V HN 0.235 nan 8.190 nan 0.000 0.447 153 V N 0.873 120.795 119.914 0.013 0.000 2.380 153 V HA 0.346 4.467 4.120 0.001 0.000 0.286 153 V C -0.040 176.048 176.094 -0.010 0.000 1.015 153 V CA -0.350 61.974 62.300 0.039 0.000 0.834 153 V CB 0.932 32.785 31.823 0.050 0.000 1.009 153 V HN 1.148 nan 8.190 nan 0.000 0.428 154 C N 6.388 125.695 119.300 0.012 0.000 2.605 154 C HA 0.677 5.137 4.460 0.001 0.000 0.404 154 C C 0.328 175.456 174.990 0.229 0.000 1.284 154 C CA -0.440 58.578 59.018 -0.000 0.000 2.199 154 C CB -0.193 27.412 27.740 -0.225 0.000 2.647 154 C HN 0.806 nan 8.230 nan 0.000 0.604 155 M N 1.972 121.752 119.600 0.300 0.000 2.470 155 M HA 0.550 5.030 4.480 0.001 0.000 0.285 155 M C -0.834 175.607 176.300 0.236 0.000 1.213 155 M CA -0.192 55.257 55.300 0.248 0.000 0.901 155 M CB 2.068 34.755 32.600 0.144 0.000 1.718 155 M HN 0.690 nan 8.290 nan 0.000 0.469 156 A N 2.083 124.820 122.820 -0.139 0.000 2.340 156 A HA 0.760 5.080 4.320 0.001 0.000 0.297 156 A C -2.185 175.197 177.584 -0.338 0.000 1.195 156 A CA -0.351 51.562 52.037 -0.205 0.000 0.769 156 A CB 0.490 19.170 19.000 -0.533 0.000 1.163 156 A HN 0.838 nan 8.150 nan 0.000 0.472 157 W N 1.007 122.218 121.300 -0.149 0.000 2.606 157 W HA 0.608 5.268 4.660 0.001 0.000 0.332 157 W C 0.405 176.837 176.519 -0.145 0.000 1.052 157 W CA -0.162 57.097 57.345 -0.144 0.000 1.223 157 W CB 1.448 30.746 29.460 -0.271 0.000 1.383 157 W HN 0.762 nan 8.180 nan 0.000 0.524 158 E N 1.769 122.057 120.200 0.147 0.000 2.277 158 E HA 0.793 5.144 4.350 0.001 0.000 0.266 158 E C -0.237 176.472 176.600 0.182 0.000 0.901 158 E CA -0.852 55.588 56.400 0.068 0.000 0.782 158 E CB 2.045 31.740 29.700 -0.009 0.000 1.228 158 E HN 0.630 nan 8.360 nan 0.000 0.424 159 G N 0.676 109.556 108.800 0.132 0.000 2.352 159 G HA2 0.093 4.054 3.960 0.001 0.000 0.305 159 G HA3 0.093 4.054 3.960 0.001 0.000 0.305 159 G C -1.253 173.762 174.900 0.192 0.000 1.537 159 G CA -0.609 44.666 45.100 0.290 0.000 0.959 159 G HN 0.441 nan 8.290 nan 0.000 0.668 160 V N 1.593 121.630 119.914 0.204 0.000 2.493 160 V HA 0.396 4.516 4.120 0.001 0.000 0.292 160 V C 1.873 178.067 176.094 0.168 0.000 1.016 160 V CA 2.056 64.436 62.300 0.134 0.000 1.097 160 V CB 0.631 32.512 31.823 0.097 0.000 0.947 160 V HN 2.634 nan 8.190 nan 0.000 0.479 161 G N 3.805 112.654 108.800 0.081 0.000 2.168 161 G HA2 -0.262 3.699 3.960 0.001 0.000 0.257 161 G HA3 -0.262 3.699 3.960 0.001 0.000 0.257 161 G C 0.822 175.730 174.900 0.014 0.000 0.997 161 G CA 0.610 45.748 45.100 0.063 0.000 0.708 161 G HN 0.938 nan 8.290 nan 0.000 0.520 162 V N -0.191 119.637 119.914 -0.142 0.000 2.469 162 V HA -0.192 3.929 4.120 0.001 0.000 0.251 162 V C 2.756 178.628 176.094 -0.371 0.000 1.064 162 V CA 2.818 64.730 62.300 -0.648 0.000 1.066 162 V CB -0.211 31.025 31.823 -0.979 0.000 0.667 162 V HN 0.435 nan 8.190 nan 0.000 0.461 163 V N 0.530 120.333 119.914 -0.186 0.000 2.231 163 V HA -0.291 3.829 4.120 0.001 0.000 0.248 163 V C 2.798 178.847 176.094 -0.075 0.000 1.054 163 V CA 2.559 64.790 62.300 -0.114 0.000 1.015 163 V CB -1.274 30.518 31.823 -0.052 0.000 0.638 163 V HN 0.671 nan 8.190 nan 0.000 0.444 164 A N -1.255 121.544 122.820 -0.034 0.000 1.897 164 A HA -0.191 4.129 4.320 0.001 0.000 0.215 164 A C 2.532 180.124 177.584 0.015 0.000 1.181 164 A CA 1.997 54.032 52.037 -0.002 0.000 0.620 164 A CB -0.772 18.238 19.000 0.016 0.000 0.821 164 A HN 0.470 nan 8.150 nan 0.000 0.443 165 S N -0.253 115.468 115.700 0.035 0.000 2.370 165 S HA -0.097 4.374 4.470 0.001 0.000 0.226 165 S C 2.191 176.853 174.600 0.104 0.000 1.033 165 S CA 1.657 59.922 58.200 0.108 0.000 1.011 165 S CB -0.475 62.891 63.200 0.277 0.000 0.852 165 S HN 0.808 nan 8.310 nan 0.000 0.457 166 A N 1.893 124.736 122.820 0.037 0.000 1.902 166 A HA -0.086 4.234 4.320 0.001 0.000 0.217 166 A C 2.275 179.914 177.584 0.092 0.000 1.181 166 A CA 1.275 53.392 52.037 0.133 0.000 0.623 166 A CB -0.585 18.334 19.000 -0.134 0.000 0.818 166 A HN 0.545 nan 8.150 nan 0.000 0.443 167 R N -0.471 120.037 120.500 0.012 0.000 2.081 167 R HA -0.133 4.207 4.340 0.001 0.000 0.235 167 R C 2.341 178.652 176.300 0.017 0.000 1.131 167 R CA 1.584 57.686 56.100 0.003 0.000 0.960 167 R CB -0.351 29.946 30.300 -0.006 0.000 0.856 167 R HN 0.667 nan 8.270 nan 0.000 0.436 168 K N 1.147 121.560 120.400 0.022 0.000 2.097 168 K HA -0.083 4.238 4.320 0.001 0.000 0.206 168 K C 2.039 178.635 176.600 -0.006 0.000 1.049 168 K CA 0.999 57.294 56.287 0.012 0.000 0.933 168 K CB 0.018 32.530 32.500 0.020 0.000 0.717 168 K HN 0.125 nan 8.250 nan 0.000 0.442 169 L N 0.683 121.899 121.223 -0.011 0.000 2.217 169 L HA -0.080 4.261 4.340 0.001 0.000 0.211 169 L C 2.283 179.102 176.870 -0.084 0.000 1.107 169 L CA 0.698 55.482 54.840 -0.093 0.000 0.783 169 L CB -0.262 41.658 42.059 -0.232 0.000 0.919 169 L HN 0.225 nan 8.230 nan 0.000 0.442 170 I N -0.485 120.081 120.570 -0.006 0.000 2.406 170 I HA -0.004 4.166 4.170 0.001 0.000 0.249 170 I C 1.280 177.396 176.117 -0.002 0.000 1.122 170 I CA 0.709 62.017 61.300 0.012 0.000 1.431 170 I CB -0.341 37.685 38.000 0.042 0.000 1.087 170 I HN 0.400 nan 8.210 nan 0.000 0.424 171 G N 1.130 109.928 108.800 -0.003 0.000 2.710 171 G HA2 -0.152 3.808 3.960 0.001 0.000 0.668 171 G HA3 -0.152 3.808 3.960 0.001 0.000 0.668 171 G C -0.482 174.422 174.900 0.006 0.000 1.320 171 G CA -0.930 44.168 45.100 -0.003 0.000 0.860 171 G HN 0.007 nan 8.290 nan 0.000 0.538 172 K N -0.398 120.005 120.400 0.005 0.000 2.397 172 K HA 0.197 4.517 4.320 0.001 0.000 0.265 172 K C 1.864 178.472 176.600 0.012 0.000 0.982 172 K CA 0.498 56.790 56.287 0.009 0.000 0.931 172 K CB 0.592 33.095 32.500 0.004 0.000 0.943 172 K HN 0.825 nan 8.250 nan 0.000 0.501 173 T N -0.139 114.425 114.554 0.015 0.000 2.803 173 T HA -0.186 4.164 4.350 0.001 0.000 0.269 173 T C 0.333 175.032 174.700 -0.001 0.000 1.052 173 T CA 1.344 63.454 62.100 0.016 0.000 1.136 173 T CB -0.093 68.783 68.868 0.014 0.000 0.864 173 T HN 0.474 nan 8.240 nan 0.000 0.467 174 D N 0.731 121.127 120.400 -0.006 0.000 2.412 174 D HA 0.325 4.965 4.640 0.001 0.000 0.224 174 D C -1.832 174.462 176.300 -0.010 0.000 1.093 174 D CA -2.668 51.323 54.000 -0.015 0.000 0.850 174 D CB 1.743 42.533 40.800 -0.016 0.000 1.046 174 D HN 0.061 nan 8.370 nan 0.000 0.507 175 P HA -0.154 nan 4.420 nan 0.000 0.217 175 P C 1.613 178.908 177.300 -0.009 0.000 1.151 175 P CA 0.975 64.071 63.100 -0.007 0.000 0.849 175 P CB 0.272 31.968 31.700 -0.007 0.000 0.787 176 L N -1.349 119.867 121.223 -0.011 0.000 2.131 176 L HA -0.195 4.145 4.340 0.001 0.000 0.210 176 L C 2.481 179.346 176.870 -0.008 0.000 1.092 176 L CA 1.324 56.158 54.840 -0.010 0.000 0.759 176 L CB -0.727 41.325 42.059 -0.012 0.000 0.903 176 L HN 0.026 nan 8.230 nan 0.000 0.435 177 Q N -0.022 119.773 119.800 -0.007 0.000 2.250 177 Q HA 0.168 4.508 4.340 0.001 0.000 0.200 177 Q C 1.000 176.998 176.000 -0.005 0.000 0.941 177 Q CA 0.564 56.364 55.803 -0.005 0.000 0.872 177 Q CB -0.122 28.614 28.738 -0.004 0.000 0.965 177 Q HN 0.396 nan 8.270 nan 0.000 0.480 178 A N 2.394 125.211 122.820 -0.005 0.000 2.531 178 A HA 0.042 4.363 4.320 0.001 0.000 0.236 178 A C 0.224 177.802 177.584 -0.009 0.000 1.062 178 A CA -0.109 51.925 52.037 -0.006 0.000 0.760 178 A CB 0.233 19.229 19.000 -0.006 0.000 0.995 178 A HN 0.001 nan 8.150 nan 0.000 0.501 179 E N 1.873 122.067 120.200 -0.011 0.000 2.383 179 E HA 0.224 4.574 4.350 0.001 0.000 0.264 179 E C -2.396 174.193 176.600 -0.018 0.000 1.050 179 E CA -1.858 54.534 56.400 -0.013 0.000 0.896 179 E CB -0.189 29.504 29.700 -0.013 0.000 0.982 179 E HN 0.349 nan 8.360 nan 0.000 0.424 180 P HA 0.066 nan 4.420 nan 0.000 0.267 180 P C 0.656 177.939 177.300 -0.028 0.000 1.205 180 P CA 0.846 63.933 63.100 -0.022 0.000 0.765 180 P CB 0.528 32.218 31.700 -0.018 0.000 0.828 181 G N 1.426 110.205 108.800 -0.036 0.000 2.316 181 G HA2 -0.167 3.794 3.960 0.001 0.000 0.203 181 G HA3 -0.167 3.794 3.960 0.001 0.000 0.203 181 G C 0.375 175.237 174.900 -0.063 0.000 0.999 181 G CA 0.194 45.266 45.100 -0.047 0.000 0.649 181 G HN 0.752 nan 8.290 nan 0.000 0.489 182 T N -0.836 113.685 114.554 -0.054 0.000 2.862 182 T HA 0.741 5.091 4.350 0.001 0.000 0.276 182 T C 1.729 176.390 174.700 -0.065 0.000 0.974 182 T CA -0.111 61.951 62.100 -0.064 0.000 0.966 182 T CB 1.555 70.398 68.868 -0.041 0.000 1.072 182 T HN 0.143 nan 8.240 nan 0.000 0.538 183 I N 0.366 120.895 120.570 -0.070 0.000 2.133 183 I HA -0.101 4.069 4.170 0.001 0.000 0.238 183 I C 3.097 179.202 176.117 -0.021 0.000 1.074 183 I CA 1.183 62.452 61.300 -0.052 0.000 1.342 183 I CB -0.334 37.640 38.000 -0.042 0.000 1.053 183 I HN 0.636 nan 8.210 nan 0.000 0.404 184 R N 0.698 121.193 120.500 -0.009 0.000 2.115 184 R HA -0.076 4.265 4.340 0.001 0.000 0.230 184 R C 2.353 178.648 176.300 -0.008 0.000 1.111 184 R CA 1.245 57.345 56.100 0.000 0.000 0.976 184 R CB -0.626 29.679 30.300 0.008 0.000 0.870 184 R HN 0.452 nan 8.270 nan 0.000 0.445 185 G N 0.853 109.645 108.800 -0.015 0.000 2.422 185 G HA2 -0.214 3.746 3.960 0.001 0.000 0.218 185 G HA3 -0.214 3.746 3.960 0.001 0.000 0.218 185 G C 0.835 175.725 174.900 -0.017 0.000 1.140 185 G CA 0.845 45.936 45.100 -0.016 0.000 0.775 185 G HN 0.231 nan 8.290 nan 0.000 0.545 186 D N -0.078 120.309 120.400 -0.021 0.000 2.394 186 D HA 0.096 4.736 4.640 0.001 0.000 0.226 186 D C 2.216 178.508 176.300 -0.013 0.000 0.990 186 D CA 0.324 54.312 54.000 -0.019 0.000 0.902 186 D CB 0.218 41.002 40.800 -0.027 0.000 1.038 186 D HN 0.324 nan 8.370 nan 0.000 0.499 187 L N -0.020 121.197 121.223 -0.010 0.000 2.693 187 L HA 0.463 4.803 4.340 0.001 0.000 0.235 187 L C 0.618 177.492 176.870 0.005 0.000 1.127 187 L CA -0.234 54.605 54.840 -0.002 0.000 0.914 187 L CB 0.583 42.643 42.059 0.001 0.000 1.193 187 L HN -0.152 nan 8.230 nan 0.000 0.502 188 A N 0.072 122.894 122.820 0.003 0.000 2.485 188 A HA 0.678 4.998 4.320 0.001 0.000 0.292 188 A C 0.245 177.827 177.584 -0.003 0.000 1.147 188 A CA 0.003 52.043 52.037 0.005 0.000 0.750 188 A CB 1.904 20.911 19.000 0.011 0.000 1.331 188 A HN -0.054 nan 8.150 nan 0.000 0.419 189 V N -2.998 116.912 119.914 -0.008 0.000 3.382 189 V HA 0.434 4.554 4.120 0.001 0.000 0.296 189 V C -0.050 176.031 176.094 -0.022 0.000 1.529 189 V CA 0.553 62.845 62.300 -0.013 0.000 1.048 189 V CB -0.357 31.459 31.823 -0.012 0.000 0.878 189 V HN 0.862 nan 8.190 nan 0.000 0.442 190 Q N -0.691 119.091 119.800 -0.030 0.000 2.435 190 Q HA 0.362 4.703 4.340 0.001 0.000 0.282 190 Q C 0.180 176.142 176.000 -0.063 0.000 1.020 190 Q CA 0.234 56.009 55.803 -0.047 0.000 0.820 190 Q CB 2.448 31.151 28.738 -0.059 0.000 1.436 190 Q HN 0.234 nan 8.270 nan 0.000 0.395 191 T N 0.811 115.321 114.554 -0.074 0.000 2.746 191 T HA -0.101 4.250 4.350 0.001 0.000 0.267 191 T C 1.334 175.943 174.700 -0.151 0.000 1.039 191 T CA 1.571 63.617 62.100 -0.091 0.000 1.142 191 T CB -0.346 68.464 68.868 -0.096 0.000 0.866 191 T HN 0.806 nan 8.240 nan 0.000 0.444 192 G N 0.914 109.593 108.800 -0.200 0.000 2.625 192 G HA2 -0.101 3.859 3.960 0.001 0.000 0.214 192 G HA3 -0.101 3.859 3.960 0.001 0.000 0.214 192 G C 0.837 175.426 174.900 -0.519 0.000 1.132 192 G CA 0.110 45.007 45.100 -0.339 0.000 0.782 192 G HN 0.311 nan 8.290 nan 0.000 0.538 193 R N 0.547 120.878 120.500 -0.282 0.000 2.627 193 R HA 0.075 4.416 4.340 0.001 0.000 0.251 193 R C -0.510 175.782 176.300 -0.014 0.000 1.524 193 R CA -0.355 55.641 56.100 -0.175 0.000 1.606 193 R CB 0.085 30.320 30.300 -0.108 0.000 1.396 193 R HN 0.344 nan 8.270 nan 0.000 0.724 194 N N 1.624 120.343 118.700 0.031 0.000 2.455 194 N HA 0.013 4.753 4.740 0.001 0.000 0.258 194 N C 1.335 176.905 175.510 0.100 0.000 1.158 194 N CA -0.299 52.783 53.050 0.055 0.000 0.893 194 N CB -0.563 37.946 38.487 0.037 0.000 1.173 194 N HN 0.626 nan 8.380 nan 0.000 0.503 195 I N -4.529 116.120 120.570 0.131 0.000 3.528 195 I HA -0.395 3.775 4.170 0.001 0.000 0.190 195 I C -0.368 175.811 176.117 0.104 0.000 0.503 195 I CA 1.353 62.725 61.300 0.120 0.000 1.243 195 I CB -1.290 36.755 38.000 0.076 0.000 1.045 195 I HN 0.151 nan 8.210 nan 0.000 0.290 196 V N 0.143 120.121 119.914 0.106 0.000 3.159 196 V HA 0.744 4.864 4.120 0.001 0.000 0.308 196 V C -1.088 175.081 176.094 0.126 0.000 1.190 196 V CA -0.118 62.235 62.300 0.088 0.000 1.037 196 V CB 2.243 34.109 31.823 0.072 0.000 1.060 196 V HN 0.490 nan 8.190 nan 0.000 0.437 197 H N 1.749 120.802 119.070 -0.028 0.000 2.768 197 H HA 0.851 5.407 4.556 0.001 0.000 0.371 197 H C -0.461 174.810 175.328 -0.096 0.000 1.151 197 H CA 0.238 56.274 56.048 -0.021 0.000 1.165 197 H CB 2.269 32.022 29.762 -0.014 0.000 1.722 197 H HN 1.021 nan 8.280 nan 0.000 0.543 198 G N 1.787 109.981 108.800 -1.012 0.000 2.719 198 G HA2 0.413 4.373 3.960 0.001 0.000 0.298 198 G HA3 0.413 4.373 3.960 0.001 0.000 0.298 198 G C -1.124 173.379 174.900 -0.662 0.000 1.411 198 G CA -0.817 43.849 45.100 -0.723 0.000 0.991 198 G HN 0.683 nan 8.290 nan 0.000 0.509 199 S N 0.528 116.053 115.700 -0.291 0.000 2.558 199 S HA 0.119 4.590 4.470 0.001 0.000 0.288 199 S C 0.953 175.543 174.600 -0.016 0.000 1.318 199 S CA 0.368 58.568 58.200 0.000 0.000 1.056 199 S CB 1.099 64.359 63.200 0.100 0.000 0.853 199 S HN 0.811 nan 8.310 nan 0.000 0.505 200 D N -0.289 120.145 120.400 0.056 0.000 2.349 200 D HA 0.071 4.711 4.640 0.001 0.000 0.214 200 D C 0.245 176.570 176.300 0.042 0.000 1.063 200 D CA -0.107 53.919 54.000 0.044 0.000 0.847 200 D CB -0.008 40.836 40.800 0.074 0.000 0.933 200 D HN 0.396 nan 8.370 nan 0.000 0.513 201 S N -1.670 114.059 115.700 0.048 0.000 2.537 201 S HA 0.460 4.930 4.470 0.001 0.000 0.271 201 S C -2.691 171.933 174.600 0.040 0.000 1.148 201 S CA -1.030 57.194 58.200 0.040 0.000 0.868 201 S CB 2.105 65.334 63.200 0.047 0.000 1.115 201 S HN -0.322 nan 8.310 nan 0.000 0.461 202 P HA -0.039 nan 4.420 nan 0.000 0.219 202 P C 0.837 178.159 177.300 0.037 0.000 1.146 202 P CA 1.241 64.356 63.100 0.025 0.000 0.808 202 P CB 0.101 31.811 31.700 0.016 0.000 0.779 203 E N -0.860 119.364 120.200 0.040 0.000 2.047 203 E HA -0.120 4.230 4.350 0.001 0.000 0.191 203 E C 1.813 178.449 176.600 0.059 0.000 0.987 203 E CA 1.003 57.428 56.400 0.042 0.000 0.799 203 E CB -0.950 28.772 29.700 0.038 0.000 0.752 203 E HN 0.209 nan 8.360 nan 0.000 0.449 204 N N 0.208 118.953 118.700 0.075 0.000 2.381 204 N HA -0.060 4.681 4.740 0.001 0.000 0.182 204 N C 1.739 177.334 175.510 0.141 0.000 1.025 204 N CA 1.065 54.180 53.050 0.108 0.000 0.888 204 N CB -0.252 38.312 38.487 0.127 0.000 0.965 204 N HN 0.263 nan 8.380 nan 0.000 0.438 205 G N 1.444 110.313 108.800 0.115 0.000 2.421 205 G HA2 -0.230 3.731 3.960 0.001 0.000 0.216 205 G HA3 -0.230 3.731 3.960 0.001 0.000 0.216 205 G C 1.661 176.633 174.900 0.119 0.000 1.171 205 G CA 0.629 45.807 45.100 0.129 0.000 0.775 205 G HN 0.304 nan 8.290 nan 0.000 0.543 206 K N -0.055 120.392 120.400 0.078 0.000 2.097 206 K HA -0.009 4.312 4.320 0.001 0.000 0.205 206 K C 2.545 179.184 176.600 0.066 0.000 1.050 206 K CA 0.934 57.257 56.287 0.060 0.000 0.938 206 K CB -0.124 32.399 32.500 0.038 0.000 0.718 206 K HN 0.246 nan 8.250 nan 0.000 0.442 207 R N 1.913 122.457 120.500 0.072 0.000 2.070 207 R HA -0.175 4.166 4.340 0.001 0.000 0.232 207 R C 1.772 178.120 176.300 0.080 0.000 1.138 207 R CA 1.928 58.067 56.100 0.066 0.000 0.936 207 R CB -0.082 30.259 30.300 0.068 0.000 0.839 207 R HN 0.179 nan 8.270 nan 0.000 0.429 208 E N 0.199 120.474 120.200 0.126 0.000 2.153 208 E HA -0.171 4.179 4.350 0.001 0.000 0.194 208 E C 2.072 178.642 176.600 -0.050 0.000 0.988 208 E CA 1.448 57.916 56.400 0.114 0.000 0.811 208 E CB -0.077 29.755 29.700 0.219 0.000 0.746 208 E HN 0.471 nan 8.360 nan 0.000 0.466 209 I N 0.531 121.136 120.570 0.058 0.000 2.353 209 I HA -0.117 4.053 4.170 0.001 0.000 0.248 209 I C 2.438 178.667 176.117 0.186 0.000 1.119 209 I CA 0.966 62.383 61.300 0.195 0.000 1.417 209 I CB -0.308 37.796 38.000 0.174 0.000 1.078 209 I HN 0.141 nan 8.210 nan 0.000 0.421 210 G N 0.613 109.465 108.800 0.087 0.000 2.534 210 G HA2 -0.172 3.789 3.960 0.001 0.000 0.217 210 G HA3 -0.172 3.789 3.960 0.001 0.000 0.217 210 G C 1.532 176.431 174.900 -0.003 0.000 1.128 210 G CA 0.248 45.377 45.100 0.049 0.000 0.784 210 G HN 0.235 nan 8.290 nan 0.000 0.542 211 L N -1.706 119.495 121.223 -0.036 0.000 2.253 211 L HA 0.408 4.748 4.340 0.001 0.000 0.205 211 L C 1.984 178.631 176.870 -0.371 0.000 1.078 211 L CA 0.845 55.576 54.840 -0.181 0.000 0.805 211 L CB -0.316 41.634 42.059 -0.181 0.000 0.963 211 L HN 0.283 nan 8.230 nan 0.000 0.459 212 W N -1.323 119.720 121.300 -0.430 0.000 2.942 212 W HA 0.214 4.875 4.660 0.000 0.000 0.263 212 W C 0.235 176.262 176.519 -0.819 0.000 1.296 212 W CA -0.234 56.696 57.345 -0.692 0.000 1.504 212 W CB -0.076 28.815 29.460 -0.948 0.000 1.096 212 W HN -0.141 nan 8.180 nan 0.000 0.639 213 F N 1.158 121.050 119.950 -0.096 0.000 2.480 213 F HA 0.379 4.907 4.527 0.001 0.000 0.329 213 F C 0.713 176.449 175.800 -0.105 0.000 1.091 213 F CA -1.286 56.654 58.000 -0.101 0.000 0.972 213 F CB 1.014 39.987 39.000 -0.046 0.000 1.150 213 F HN -0.505 nan 8.300 nan 0.000 0.467 214 K N 0.954 121.397 120.400 0.071 0.000 2.109 214 K HA 0.205 4.525 4.320 0.001 0.000 0.243 214 K C -0.231 176.397 176.600 0.046 0.000 1.006 214 K CA -0.985 55.315 56.287 0.021 0.000 0.917 214 K CB 0.559 33.053 32.500 -0.010 0.000 1.081 214 K HN 0.460 nan 8.250 nan 0.000 0.468 215 E N 0.958 121.170 120.200 0.019 0.000 2.603 215 E HA -0.083 4.267 4.350 0.001 0.000 0.242 215 E C 0.752 177.362 176.600 0.016 0.000 1.083 215 E CA 0.994 57.403 56.400 0.015 0.000 0.950 215 E CB 0.013 29.716 29.700 0.005 0.000 0.952 215 E HN 0.913 nan 8.360 nan 0.000 0.498 216 G N 4.078 112.887 108.800 0.015 0.000 2.194 216 G HA2 -0.301 3.659 3.960 0.001 0.000 0.236 216 G HA3 -0.301 3.659 3.960 0.001 0.000 0.236 216 G C 0.827 175.736 174.900 0.015 0.000 0.987 216 G CA 0.231 45.336 45.100 0.009 0.000 0.635 216 G HN 0.542 nan 8.290 nan 0.000 0.520 217 E N -0.109 120.116 120.200 0.041 0.000 2.418 217 E HA 0.169 4.519 4.350 0.001 0.000 0.197 217 E C 1.174 177.774 176.600 0.000 0.000 1.026 217 E CA 0.133 56.575 56.400 0.069 0.000 0.862 217 E CB 0.179 29.991 29.700 0.187 0.000 0.799 217 E HN 0.554 nan 8.360 nan 0.000 0.518 218 L N 0.478 121.658 121.223 -0.072 0.000 2.418 218 L HA 0.209 4.549 4.340 0.001 0.000 0.265 218 L C -0.208 176.617 176.870 -0.075 0.000 1.143 218 L CA -0.605 54.135 54.840 -0.166 0.000 0.809 218 L CB 1.144 43.082 42.059 -0.202 0.000 1.124 218 L HN 0.019 nan 8.230 nan 0.000 0.456 219 C N 1.991 121.258 119.300 -0.055 0.000 2.431 219 C HA 0.461 4.922 4.460 0.001 0.000 0.321 219 C C 0.016 175.098 174.990 0.153 0.000 1.202 219 C CA -0.990 58.044 59.018 0.026 0.000 1.398 219 C CB 1.396 29.131 27.740 -0.008 0.000 2.047 219 C HN 0.604 nan 8.230 nan 0.000 0.465 220 K N 3.520 124.008 120.400 0.146 0.000 2.110 220 K HA 0.777 5.098 4.320 0.001 0.000 0.263 220 K C -0.915 175.881 176.600 0.326 0.000 0.975 220 K CA -0.149 56.237 56.287 0.164 0.000 0.895 220 K CB 0.832 33.356 32.500 0.039 0.000 1.060 220 K HN 0.865 nan 8.250 nan 0.000 0.448 221 W N 1.212 122.489 121.300 -0.037 0.000 3.161 221 W HA 0.357 5.018 4.660 0.001 0.000 0.314 221 W C -1.586 174.926 176.519 -0.011 0.000 1.245 221 W CA -0.664 56.667 57.345 -0.023 0.000 1.191 221 W CB 0.204 29.649 29.460 -0.026 0.000 1.392 221 W HN 0.389 nan 8.180 nan 0.000 0.568 222 D N 2.182 122.637 120.400 0.091 0.000 2.274 222 D HA 0.202 4.842 4.640 0.001 0.000 0.239 222 D C 0.091 176.389 176.300 -0.003 0.000 1.104 222 D CA -0.065 53.900 54.000 -0.057 0.000 0.840 222 D CB 2.086 42.889 40.800 0.006 0.000 1.100 222 D HN 0.308 nan 8.370 nan 0.000 0.477 223 S N 1.217 116.788 115.700 -0.216 0.000 2.533 223 S HA 0.234 4.705 4.470 0.001 0.000 0.282 223 S C 1.290 175.929 174.600 0.065 0.000 1.304 223 S CA -0.435 57.727 58.200 -0.064 0.000 1.063 223 S CB 0.938 64.028 63.200 -0.183 0.000 0.881 223 S HN 0.474 nan 8.310 nan 0.000 0.493 224 A N 4.972 127.887 122.820 0.157 0.000 2.067 224 A HA 0.117 4.437 4.320 0.001 0.000 0.219 224 A C 1.620 179.301 177.584 0.161 0.000 1.158 224 A CA 0.922 53.043 52.037 0.141 0.000 0.661 224 A CB -0.414 18.676 19.000 0.150 0.000 0.801 224 A HN 0.858 nan 8.150 nan 0.000 0.452 225 L N -1.011 120.312 121.223 0.168 0.000 2.628 225 L HA 0.169 4.510 4.340 0.001 0.000 0.229 225 L C 2.491 179.445 176.870 0.139 0.000 1.137 225 L CA 0.255 55.235 54.840 0.234 0.000 0.909 225 L CB -0.258 41.926 42.059 0.207 0.000 1.137 225 L HN 0.363 nan 8.230 nan 0.000 0.470 226 A N 1.042 123.883 122.820 0.036 0.000 1.915 226 A HA -0.315 4.005 4.320 0.001 0.000 0.220 226 A C 2.451 179.977 177.584 -0.096 0.000 1.198 226 A CA 2.836 54.848 52.037 -0.041 0.000 0.647 226 A CB -1.019 17.937 19.000 -0.072 0.000 0.825 226 A HN 0.516 nan 8.150 nan 0.000 0.456 227 T N -5.186 109.246 114.554 -0.204 0.000 3.035 227 T HA -0.137 4.214 4.350 0.001 0.000 0.268 227 T C 1.259 175.644 174.700 -0.525 0.000 1.109 227 T CA 1.059 62.909 62.100 -0.416 0.000 1.119 227 T CB -0.493 68.002 68.868 -0.622 0.000 0.900 227 T HN 0.665 nan 8.240 nan 0.000 0.503 228 W N 0.176 121.468 121.300 -0.014 0.000 3.278 228 W HA 0.502 5.162 4.660 0.001 0.000 0.308 228 W C 1.321 177.825 176.519 -0.024 0.000 1.253 228 W CA -0.808 56.528 57.345 -0.015 0.000 1.759 228 W CB 0.252 29.707 29.460 -0.008 0.000 1.093 228 W HN 0.126 nan 8.180 nan 0.000 0.648 229 L N -0.492 120.784 121.223 0.088 0.000 2.642 229 L HA 0.348 4.688 4.340 0.001 0.000 0.233 229 L C 0.522 177.385 176.870 -0.012 0.000 1.077 229 L CA 0.922 55.782 54.840 0.033 0.000 0.879 229 L CB -0.198 41.864 42.059 0.006 0.000 1.151 229 L HN -0.162 nan 8.230 nan 0.000 0.495 230 R N -0.152 120.324 120.500 -0.040 0.000 2.668 230 R HA 0.343 4.683 4.340 0.001 0.000 0.272 230 R C -0.379 175.870 176.300 -0.084 0.000 1.019 230 R CA -0.681 55.390 56.100 -0.050 0.000 0.894 230 R CB 2.307 32.580 30.300 -0.044 0.000 1.228 230 R HN 0.001 nan 8.270 nan 0.000 0.460 231 E N 0.000 120.160 120.200 -0.066 0.000 2.725 231 E HA 0.000 4.350 4.350 0.001 0.000 0.291 231 E CA 0.000 56.350 56.400 -0.083 0.000 0.976 231 E CB 0.000 29.669 29.700 -0.052 0.000 0.812 231 E HN 0.000 nan 8.360 nan 0.000 0.440