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 3q91_1_C DATA FIRST_RESID 40 DATA SEQUENCE HDSVTVLLFN SSRRSLVLVK QFRPAVYAGE VERXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXAGV TVELCAGLVD QPGLSLEEVA CKEAWEECGY HLAPSDLRRV DATA SEQUENCE ATYWSGVXXT GSRQTMFYTE VTDAQRSXXX XXXXXXGELI EVVHLPLEGA DATA SEQUENCE QAFADDPDIP KTLGVIFGVS WFLSQVAPNL D 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 40 H HA 0.000 nan 4.556 nan 0.000 0.296 40 H C 0.000 175.295 175.328 -0.054 0.000 0.993 40 H CA 0.000 56.037 56.048 -0.018 0.000 1.023 40 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 41 D N 1.408 121.816 120.400 0.013 0.000 2.382 41 D HA 0.277 4.917 4.640 0.001 0.000 0.240 41 D C 0.675 176.949 176.300 -0.043 0.000 1.146 41 D CA 0.442 54.389 54.000 -0.088 0.000 0.897 41 D CB 1.122 41.837 40.800 -0.143 0.000 1.197 41 D HN 0.501 nan 8.370 nan 0.000 0.432 42 S N -0.872 114.766 115.700 -0.104 0.000 2.704 42 S HA 0.831 5.302 4.470 0.001 0.000 0.296 42 S C -0.529 174.015 174.600 -0.093 0.000 1.138 42 S CA -0.877 57.283 58.200 -0.066 0.000 0.875 42 S CB 1.598 64.768 63.200 -0.051 0.000 1.151 42 S HN 0.432 nan 8.310 nan 0.000 0.500 43 V N -1.728 118.168 119.914 -0.030 0.000 3.049 43 V HA 0.971 5.091 4.120 0.001 0.000 0.309 43 V C -0.632 175.488 176.094 0.043 0.000 1.148 43 V CA -0.351 61.952 62.300 0.004 0.000 0.990 43 V CB 1.252 33.154 31.823 0.130 0.000 1.039 43 V HN 1.407 nan 8.190 nan 0.000 0.430 44 T N -0.057 114.535 114.554 0.063 0.000 2.912 44 T HA 0.786 5.136 4.350 0.001 0.000 0.299 44 T C -1.073 173.709 174.700 0.136 0.000 1.052 44 T CA -0.624 61.529 62.100 0.089 0.000 0.996 44 T CB 1.645 70.569 68.868 0.093 0.000 1.070 44 T HN 1.753 nan 8.240 nan 0.000 0.465 45 V N 3.334 123.321 119.914 0.122 0.000 2.656 45 V HA 0.780 4.900 4.120 0.001 0.000 0.307 45 V C -1.374 174.775 176.094 0.092 0.000 1.051 45 V CA -1.125 61.258 62.300 0.137 0.000 0.893 45 V CB 1.587 33.476 31.823 0.110 0.000 0.999 45 V HN 1.037 nan 8.190 nan 0.000 0.426 46 L N 7.318 128.620 121.223 0.131 0.000 2.272 46 L HA 0.707 5.048 4.340 0.001 0.000 0.289 46 L C -1.141 175.824 176.870 0.157 0.000 1.032 46 L CA 0.023 54.946 54.840 0.139 0.000 0.810 46 L CB 1.280 43.458 42.059 0.198 0.000 1.205 46 L HN 0.624 nan 8.230 nan 0.000 0.422 47 L N 5.905 127.138 121.223 0.015 0.000 2.329 47 L HA 0.505 4.845 4.340 0.001 0.000 0.279 47 L C -0.752 176.137 176.870 0.032 0.000 1.014 47 L CA -0.129 54.666 54.840 -0.074 0.000 0.814 47 L CB 1.340 43.213 42.059 -0.311 0.000 1.257 47 L HN 0.493 nan 8.230 nan 0.000 0.424 48 F N 3.193 123.112 119.950 -0.052 0.000 2.426 48 F HA 0.457 4.984 4.527 0.001 0.000 0.348 48 F C 0.112 175.897 175.800 -0.026 0.000 1.124 48 F CA -0.907 57.058 58.000 -0.058 0.000 1.008 48 F CB 1.009 40.067 39.000 0.096 0.000 1.139 48 F HN 0.481 nan 8.300 nan 0.000 0.452 49 N N 4.094 122.420 118.700 -0.624 0.000 2.469 49 N HA 0.077 4.818 4.740 0.001 0.000 0.239 49 N C 0.645 175.615 175.510 -0.900 0.000 1.053 49 N CA 0.313 53.045 53.050 -0.531 0.000 0.937 49 N CB 1.135 39.532 38.487 -0.150 0.000 1.163 49 N HN 0.719 nan 8.380 nan 0.000 0.509 50 S N 1.668 116.927 115.700 -0.736 0.000 2.387 50 S HA -0.145 4.325 4.470 0.001 0.000 0.230 50 S C 1.649 176.115 174.600 -0.224 0.000 1.035 50 S CA 1.509 59.438 58.200 -0.452 0.000 1.014 50 S CB 0.030 63.151 63.200 -0.132 0.000 0.836 50 S HN 0.658 nan 8.310 nan 0.000 0.466 51 S N 0.937 116.540 115.700 -0.162 0.000 2.447 51 S HA 0.023 4.494 4.470 0.001 0.000 0.233 51 S C 1.376 175.937 174.600 -0.064 0.000 1.006 51 S CA 0.634 58.789 58.200 -0.075 0.000 0.957 51 S CB -0.045 63.128 63.200 -0.046 0.000 0.773 51 S HN 0.526 nan 8.310 nan 0.000 0.507 52 R N 0.168 120.612 120.500 -0.094 0.000 2.549 52 R HA 0.325 4.666 4.340 0.001 0.000 0.344 52 R C -0.477 175.826 176.300 0.005 0.000 0.979 52 R CA -0.411 55.662 56.100 -0.045 0.000 1.140 52 R CB 0.256 30.522 30.300 -0.057 0.000 1.377 52 R HN 0.080 nan 8.270 nan 0.000 0.541 53 R N 1.618 122.124 120.500 0.009 0.000 3.109 53 R HA -0.141 4.199 4.340 0.001 0.000 0.241 53 R C -0.963 175.520 176.300 0.304 0.000 0.882 53 R CA 0.756 57.009 56.100 0.255 0.000 0.604 53 R CB -1.549 28.906 30.300 0.259 0.000 1.040 53 R HN 0.142 nan 8.270 nan 0.000 0.480 54 S N 0.704 116.528 115.700 0.207 0.000 2.547 54 S HA 0.481 4.951 4.470 0.001 0.000 0.281 54 S C -0.027 174.689 174.600 0.193 0.000 1.118 54 S CA -0.893 57.416 58.200 0.182 0.000 0.947 54 S CB 2.028 65.317 63.200 0.149 0.000 1.053 54 S HN 0.232 nan 8.310 nan 0.000 0.482 55 L N 2.511 123.786 121.223 0.085 0.000 2.331 55 L HA 0.433 4.774 4.340 0.001 0.000 0.278 55 L C -0.341 176.453 176.870 -0.127 0.000 1.106 55 L CA -0.712 54.102 54.840 -0.044 0.000 0.824 55 L CB 0.641 42.582 42.059 -0.196 0.000 1.142 55 L HN 0.327 nan 8.230 nan 0.000 0.443 56 V N 5.474 125.271 119.914 -0.195 0.000 2.461 56 V HA 0.388 4.509 4.120 0.001 0.000 0.275 56 V C 0.377 176.333 176.094 -0.231 0.000 1.047 56 V CA -0.095 62.003 62.300 -0.337 0.000 0.955 56 V CB 1.235 32.761 31.823 -0.496 0.000 0.988 56 V HN 0.546 nan 8.190 nan 0.000 0.471 57 L N 4.615 125.704 121.223 -0.224 0.000 2.251 57 L HA 0.774 5.114 4.340 0.001 0.000 0.244 57 L C -1.128 175.687 176.870 -0.092 0.000 1.095 57 L CA -1.041 53.725 54.840 -0.123 0.000 0.910 57 L CB 2.457 44.452 42.059 -0.108 0.000 1.516 57 L HN 0.281 nan 8.230 nan 0.000 0.429 58 V N 0.480 120.375 119.914 -0.032 0.000 2.577 58 V HA 0.377 4.497 4.120 0.001 0.000 0.303 58 V C -0.630 175.479 176.094 0.024 0.000 1.042 58 V CA -0.894 61.401 62.300 -0.008 0.000 0.872 58 V CB 1.829 33.653 31.823 0.002 0.000 0.998 58 V HN 0.547 nan 8.190 nan 0.000 0.423 59 K N 4.547 124.965 120.400 0.030 0.000 2.156 59 K HA 0.702 5.022 4.320 0.001 0.000 0.271 59 K C -0.446 176.187 176.600 0.056 0.000 0.995 59 K CA -0.493 55.826 56.287 0.054 0.000 0.890 59 K CB 1.549 34.086 32.500 0.060 0.000 1.073 59 K HN 0.902 nan 8.250 nan 0.000 0.454 60 Q N 1.519 121.360 119.800 0.068 0.000 2.630 60 Q HA 0.338 4.678 4.340 0.001 0.000 0.295 60 Q C -1.453 174.621 176.000 0.124 0.000 0.944 60 Q CA -0.983 54.876 55.803 0.093 0.000 0.766 60 Q CB 0.974 29.757 28.738 0.075 0.000 1.471 60 Q HN 0.473 nan 8.270 nan 0.000 0.416 61 F N 1.739 121.693 119.950 0.006 0.000 2.391 61 F HA 0.483 5.011 4.527 0.001 0.000 0.359 61 F C -0.640 175.169 175.800 0.014 0.000 1.122 61 F CA -0.640 57.362 58.000 0.004 0.000 1.120 61 F CB 0.843 39.824 39.000 -0.031 0.000 1.142 61 F HN 0.331 nan 8.300 nan 0.000 0.483 62 R N 7.758 128.064 120.500 -0.323 0.000 2.229 62 R HA 0.249 4.590 4.340 0.001 0.000 0.332 62 R C -2.012 174.067 176.300 -0.368 0.000 0.989 62 R CA -2.017 53.970 56.100 -0.189 0.000 0.842 62 R CB 1.128 31.359 30.300 -0.116 0.000 1.119 62 R HN 0.425 nan 8.270 nan 0.000 0.456 63 P HA -0.234 nan 4.420 nan 0.000 0.215 63 P C 1.129 178.443 177.300 0.023 0.000 1.163 63 P CA 1.901 65.068 63.100 0.113 0.000 0.894 63 P CB 0.261 32.082 31.700 0.202 0.000 0.791 64 A N -0.660 122.160 122.820 0.000 0.000 1.884 64 A HA -0.246 4.075 4.320 0.001 0.000 0.219 64 A C 2.399 179.958 177.584 -0.042 0.000 1.197 64 A CA 2.564 54.596 52.037 -0.008 0.000 0.637 64 A CB -1.846 17.148 19.000 -0.009 0.000 0.827 64 A HN 0.069 nan 8.150 nan 0.000 0.450 65 V N -1.681 118.177 119.914 -0.093 0.000 2.295 65 V HA -0.285 3.836 4.120 0.001 0.000 0.246 65 V C 2.367 178.398 176.094 -0.104 0.000 1.049 65 V CA 2.202 64.436 62.300 -0.110 0.000 1.024 65 V CB -1.032 30.703 31.823 -0.146 0.000 0.648 65 V HN 0.702 nan 8.190 nan 0.000 0.447 66 Y N 1.303 121.426 120.300 -0.295 0.000 2.224 66 Y HA -0.209 4.341 4.550 0.001 0.000 0.289 66 Y C 2.365 178.236 175.900 -0.048 0.000 1.146 66 Y CA 1.261 59.251 58.100 -0.184 0.000 1.182 66 Y CB -0.625 37.740 38.460 -0.159 0.000 0.983 66 Y HN 0.157 nan 8.280 nan 0.000 0.524 67 A N 0.143 122.945 122.820 -0.031 0.000 1.865 67 A HA -0.158 4.162 4.320 0.001 0.000 0.217 67 A C 2.553 180.061 177.584 -0.126 0.000 1.191 67 A CA 2.000 53.995 52.037 -0.070 0.000 0.623 67 A CB -1.748 17.256 19.000 0.007 0.000 0.826 67 A HN 0.579 nan 8.150 nan 0.000 0.444 68 G N -0.335 108.407 108.800 -0.097 0.000 2.545 68 G HA2 -0.272 3.688 3.960 0.001 0.000 0.217 68 G HA3 -0.272 3.688 3.960 0.001 0.000 0.217 68 G C 1.382 176.212 174.900 -0.118 0.000 1.218 68 G CA 1.109 46.155 45.100 -0.089 0.000 0.787 68 G HN 0.516 nan 8.290 nan 0.000 0.571 69 E N 0.187 120.300 120.200 -0.145 0.000 2.058 69 E HA -0.109 4.242 4.350 0.001 0.000 0.194 69 E C 2.844 179.334 176.600 -0.183 0.000 0.997 69 E CA 1.039 57.353 56.400 -0.144 0.000 0.801 69 E CB -0.763 28.859 29.700 -0.129 0.000 0.746 69 E HN 0.307 nan 8.360 nan 0.000 0.450 70 V N 1.583 121.308 119.914 -0.314 0.000 2.379 70 V HA -0.202 3.919 4.120 0.001 0.000 0.245 70 V C 2.240 178.233 176.094 -0.168 0.000 1.044 70 V CA 1.520 63.637 62.300 -0.304 0.000 1.036 70 V CB -0.387 31.111 31.823 -0.542 0.000 0.664 70 V HN 0.237 nan 8.190 nan 0.000 0.453 71 E N -0.141 119.973 120.200 -0.144 0.000 2.097 71 E HA -0.184 4.167 4.350 0.001 0.000 0.196 71 E C 1.178 177.739 176.600 -0.066 0.000 1.000 71 E CA 1.017 57.367 56.400 -0.083 0.000 0.804 71 E CB 0.049 29.709 29.700 -0.066 0.000 0.740 71 E HN 0.571 nan 8.360 nan 0.000 0.454 98 G N -0.257 108.655 108.800 0.187 0.000 2.298 98 G HA2 0.166 4.126 3.960 0.001 0.000 0.287 98 G HA3 0.166 4.126 3.960 0.001 0.000 0.287 98 G C -0.002 174.740 174.900 -0.263 0.000 1.075 98 G CA 0.542 45.631 45.100 -0.017 0.000 0.960 98 G HN 2.042 nan 8.290 nan 0.000 0.502 99 V N 1.510 121.386 119.914 -0.064 0.000 2.409 99 V HA 0.800 4.921 4.120 0.001 0.000 0.290 99 V C 0.445 176.539 176.094 0.000 0.000 1.017 99 V CA 0.230 62.526 62.300 -0.006 0.000 0.841 99 V CB 1.898 33.775 31.823 0.090 0.000 1.003 99 V HN 1.001 nan 8.190 nan 0.000 0.426 100 T N 3.837 118.386 114.554 -0.008 0.000 2.767 100 T HA 0.639 4.990 4.350 0.001 0.000 0.284 100 T C -0.309 174.424 174.700 0.055 0.000 0.973 100 T CA -0.616 61.491 62.100 0.013 0.000 0.996 100 T CB 1.373 70.236 68.868 -0.007 0.000 0.927 100 T HN 0.408 nan 8.240 nan 0.000 0.456 101 V N 4.131 124.100 119.914 0.093 0.000 2.508 101 V HA 0.292 4.412 4.120 0.001 0.000 0.281 101 V C 0.329 176.489 176.094 0.109 0.000 1.041 101 V CA 0.020 62.400 62.300 0.134 0.000 1.016 101 V CB 0.035 32.030 31.823 0.286 0.000 0.984 101 V HN 0.942 nan 8.190 nan 0.000 0.478 102 E N 4.095 124.343 120.200 0.079 0.000 2.367 102 E HA 0.517 4.868 4.350 0.001 0.000 0.273 102 E C -1.185 175.446 176.600 0.053 0.000 0.903 102 E CA -1.060 55.380 56.400 0.066 0.000 0.764 102 E CB 2.427 32.157 29.700 0.051 0.000 1.252 102 E HN 0.431 nan 8.360 nan 0.000 0.446 103 L N 1.268 122.526 121.223 0.059 0.000 2.456 103 L HA 0.052 4.393 4.340 0.001 0.000 0.272 103 L C 0.637 177.530 176.870 0.039 0.000 1.189 103 L CA -0.511 54.357 54.840 0.047 0.000 0.846 103 L CB 0.353 42.454 42.059 0.070 0.000 1.111 103 L HN 0.681 nan 8.230 nan 0.000 0.475 104 C N 4.425 123.739 119.300 0.023 0.000 2.298 104 C HA 0.305 4.765 4.460 0.001 0.000 0.395 104 C C 0.709 175.726 174.990 0.045 0.000 1.526 104 C CA 0.034 59.068 59.018 0.027 0.000 1.458 104 C CB -1.892 25.858 27.740 0.017 0.000 2.506 104 C HN 0.862 nan 8.230 nan 0.000 0.604 105 A N 4.563 127.408 122.820 0.043 0.000 2.588 105 A HA 1.027 5.348 4.320 0.001 0.000 0.290 105 A C -0.261 177.344 177.584 0.035 0.000 1.136 105 A CA 0.086 52.150 52.037 0.045 0.000 0.681 105 A CB 1.323 20.349 19.000 0.044 0.000 1.282 105 A HN 2.221 nan 8.150 nan 0.000 0.421 106 G N -0.886 107.931 108.800 0.029 0.000 2.377 106 G HA2 0.537 4.497 3.960 0.001 0.000 0.297 106 G HA3 0.537 4.497 3.960 0.001 0.000 0.297 106 G C -1.352 173.553 174.900 0.008 0.000 1.547 106 G CA -0.834 44.276 45.100 0.017 0.000 0.833 106 G HN 0.822 nan 8.290 nan 0.000 0.583 107 L N 0.220 121.437 121.223 -0.010 0.000 2.436 107 L HA 0.399 4.739 4.340 0.001 0.000 0.265 107 L C 0.435 177.317 176.870 0.020 0.000 1.168 107 L CA -0.859 53.972 54.840 -0.015 0.000 0.815 107 L CB 1.347 43.349 42.059 -0.095 0.000 1.109 107 L HN 0.230 nan 8.230 nan 0.000 0.462 108 V N 2.112 122.059 119.914 0.055 0.000 2.299 108 V HA 0.036 4.156 4.120 0.001 0.000 0.255 108 V C 0.227 176.415 176.094 0.155 0.000 1.100 108 V CA 0.041 62.385 62.300 0.072 0.000 0.938 108 V CB 0.520 32.367 31.823 0.041 0.000 1.139 108 V HN 0.940 nan 8.190 nan 0.000 0.490 109 D N 2.466 122.943 120.400 0.128 0.000 2.470 109 D HA 0.044 4.685 4.640 0.001 0.000 0.238 109 D C 0.971 177.339 176.300 0.113 0.000 1.054 109 D CA -0.192 53.929 54.000 0.201 0.000 0.896 109 D CB 0.100 40.978 40.800 0.131 0.000 1.118 109 D HN 0.398 nan 8.370 nan 0.000 0.497 110 Q N 1.681 121.521 119.800 0.066 0.000 2.307 110 Q HA 0.315 4.655 4.340 0.001 0.000 0.261 110 Q C -2.331 173.689 176.000 0.032 0.000 1.051 110 Q CA -1.796 54.033 55.803 0.043 0.000 0.911 110 Q CB 1.012 29.769 28.738 0.031 0.000 1.227 110 Q HN 0.116 nan 8.270 nan 0.000 0.418 111 P HA 0.207 nan 4.420 nan 0.000 0.271 111 P C 0.112 177.419 177.300 0.010 0.000 1.218 111 P CA 0.229 63.338 63.100 0.015 0.000 0.780 111 P CB 0.912 32.618 31.700 0.011 0.000 0.901 112 G N 0.697 109.500 108.800 0.006 0.000 2.137 112 G HA2 -0.181 3.780 3.960 0.001 0.000 0.237 112 G HA3 -0.181 3.780 3.960 0.001 0.000 0.237 112 G C -0.437 174.463 174.900 0.000 0.000 1.002 112 G CA -0.397 44.705 45.100 0.003 0.000 0.702 112 G HN 0.457 nan 8.290 nan 0.000 0.515 113 L N 1.714 122.939 121.223 0.002 0.000 2.376 113 L HA 0.520 4.861 4.340 0.001 0.000 0.275 113 L C 0.943 177.812 176.870 -0.001 0.000 0.987 113 L CA -0.632 54.207 54.840 -0.002 0.000 0.828 113 L CB 1.974 44.035 42.059 0.003 0.000 1.249 113 L HN 0.352 nan 8.230 nan 0.000 0.409 114 S N 2.422 118.117 115.700 -0.009 0.000 2.573 114 S HA 0.196 4.667 4.470 0.001 0.000 0.277 114 S C 1.440 176.040 174.600 0.001 0.000 1.346 114 S CA -0.724 57.474 58.200 -0.004 0.000 1.034 114 S CB 0.894 64.084 63.200 -0.018 0.000 0.879 114 S HN 0.569 nan 8.310 nan 0.000 0.528 115 L N 0.587 121.836 121.223 0.043 0.000 2.051 115 L HA -0.229 4.111 4.340 0.001 0.000 0.214 115 L C 2.694 179.573 176.870 0.016 0.000 1.076 115 L CA 1.962 56.867 54.840 0.108 0.000 0.758 115 L CB -1.041 41.173 42.059 0.258 0.000 0.890 115 L HN 0.684 nan 8.230 nan 0.000 0.433 116 E N 0.144 120.249 120.200 -0.158 0.000 2.097 116 E HA -0.215 4.136 4.350 0.001 0.000 0.196 116 E C 2.195 178.653 176.600 -0.236 0.000 1.000 116 E CA 1.284 57.425 56.400 -0.431 0.000 0.804 116 E CB -0.103 29.372 29.700 -0.375 0.000 0.740 116 E HN 0.453 nan 8.360 nan 0.000 0.454 117 E N 0.049 120.175 120.200 -0.123 0.000 2.077 117 E HA -0.145 4.205 4.350 0.001 0.000 0.193 117 E C 2.234 178.806 176.600 -0.046 0.000 0.989 117 E CA 1.187 57.541 56.400 -0.077 0.000 0.800 117 E CB -0.128 29.544 29.700 -0.047 0.000 0.746 117 E HN 0.174 nan 8.360 nan 0.000 0.452 118 V N 1.685 121.585 119.914 -0.023 0.000 2.427 118 V HA -0.230 3.891 4.120 0.001 0.000 0.248 118 V C 2.463 178.567 176.094 0.016 0.000 1.051 118 V CA 1.647 63.954 62.300 0.011 0.000 1.048 118 V CB -0.792 31.049 31.823 0.030 0.000 0.666 118 V HN 0.244 nan 8.190 nan 0.000 0.456 119 A N -0.705 122.108 122.820 -0.010 0.000 1.902 119 A HA -0.260 4.061 4.320 0.001 0.000 0.217 119 A C 2.375 179.953 177.584 -0.009 0.000 1.181 119 A CA 2.252 54.289 52.037 -0.001 0.000 0.623 119 A CB -1.123 17.835 19.000 -0.070 0.000 0.818 119 A HN 0.597 nan 8.150 nan 0.000 0.443 120 C N -0.786 118.485 119.300 -0.049 0.000 2.429 120 C HA -0.072 4.388 4.460 0.001 0.000 0.277 120 C C 2.660 177.696 174.990 0.077 0.000 1.262 120 C CA 1.283 60.292 59.018 -0.015 0.000 1.733 120 C CB -1.071 26.627 27.740 -0.070 0.000 2.010 120 C HN 0.732 nan 8.230 nan 0.000 0.483 121 K N 0.900 121.341 120.400 0.068 0.000 1.991 121 K HA -0.183 4.137 4.320 0.001 0.000 0.212 121 K C 2.066 178.768 176.600 0.170 0.000 1.049 121 K CA 1.650 58.010 56.287 0.123 0.000 0.932 121 K CB -0.118 32.429 32.500 0.078 0.000 0.717 121 K HN 0.419 nan 8.250 nan 0.000 0.441 122 E N 0.242 120.507 120.200 0.108 0.000 2.106 122 E HA -0.147 4.203 4.350 0.001 0.000 0.192 122 E C 2.009 178.671 176.600 0.103 0.000 0.984 122 E CA 1.007 57.461 56.400 0.089 0.000 0.806 122 E CB -0.342 29.395 29.700 0.061 0.000 0.750 122 E HN 0.437 nan 8.360 nan 0.000 0.458 123 A N 1.853 124.742 122.820 0.114 0.000 1.927 123 A HA -0.212 4.108 4.320 0.001 0.000 0.220 123 A C 2.015 179.742 177.584 0.239 0.000 1.185 123 A CA 1.671 53.791 52.037 0.139 0.000 0.639 123 A CB -1.086 17.981 19.000 0.111 0.000 0.820 123 A HN 0.569 nan 8.150 nan 0.000 0.451 124 W N 0.249 121.587 121.300 0.063 0.000 2.488 124 W HA -0.043 4.617 4.660 0.001 0.000 0.304 124 W C 1.870 178.422 176.519 0.055 0.000 1.175 124 W CA 1.341 58.729 57.345 0.072 0.000 1.365 124 W CB -0.186 29.311 29.460 0.062 0.000 1.131 124 W HN 0.505 nan 8.180 nan 0.000 0.520 125 E N 0.493 120.706 120.200 0.022 0.000 2.051 125 E HA -0.229 4.122 4.350 0.001 0.000 0.192 125 E C 1.969 178.493 176.600 -0.127 0.000 0.991 125 E CA 1.724 58.062 56.400 -0.104 0.000 0.799 125 E CB -0.235 29.491 29.700 0.044 0.000 0.748 125 E HN 0.435 nan 8.360 nan 0.000 0.449 126 E N -0.394 119.779 120.200 -0.045 0.000 2.060 126 E HA -0.050 4.301 4.350 0.001 0.000 0.189 126 E C 1.985 178.562 176.600 -0.039 0.000 0.974 126 E CA 0.846 57.227 56.400 -0.033 0.000 0.808 126 E CB 0.164 29.865 29.700 0.003 0.000 0.768 126 E HN 0.244 nan 8.360 nan 0.000 0.453 127 C N -0.233 119.068 119.300 0.002 0.000 2.865 127 C HA 0.314 4.774 4.460 0.001 0.000 0.280 127 C C 1.460 176.505 174.990 0.093 0.000 1.255 127 C CA 0.142 59.212 59.018 0.087 0.000 1.705 127 C CB -0.236 27.597 27.740 0.156 0.000 2.080 127 C HN 0.668 nan 8.230 nan 0.000 0.591 128 G N 0.352 109.076 108.800 -0.127 0.000 2.246 128 G HA2 -0.273 3.688 3.960 0.001 0.000 0.273 128 G HA3 -0.273 3.688 3.960 0.001 0.000 0.273 128 G C -0.456 174.316 174.900 -0.214 0.000 1.055 128 G CA -0.024 44.830 45.100 -0.409 0.000 0.851 128 G HN 0.602 nan 8.290 nan 0.000 0.500 129 Y N -0.691 119.673 120.300 0.106 0.000 2.364 129 Y HA 0.545 5.095 4.550 0.001 0.000 0.340 129 Y C 0.561 176.729 175.900 0.446 0.000 0.975 129 Y CA -1.039 57.204 58.100 0.238 0.000 1.089 129 Y CB 1.530 40.054 38.460 0.107 0.000 1.192 129 Y HN 0.388 nan 8.280 nan 0.000 0.454 130 H N 4.046 123.375 119.070 0.433 0.000 2.668 130 H HA 0.578 5.135 4.556 0.001 0.000 0.303 130 H C -1.423 173.992 175.328 0.144 0.000 1.074 130 H CA -0.123 56.060 56.048 0.224 0.000 1.406 130 H CB 0.347 30.137 29.762 0.047 0.000 1.442 130 H HN 0.608 nan 8.280 nan 0.000 0.482 131 L N 3.775 124.749 121.223 -0.414 0.000 2.301 131 L HA 0.733 5.074 4.340 0.001 0.000 0.264 131 L C -0.416 176.147 176.870 -0.512 0.000 1.016 131 L CA -1.464 53.138 54.840 -0.396 0.000 0.821 131 L CB 2.050 44.009 42.059 -0.166 0.000 1.346 131 L HN 0.731 nan 8.230 nan 0.000 0.429 132 A N 1.068 123.690 122.820 -0.330 0.000 2.318 132 A HA 0.652 4.972 4.320 0.001 0.000 0.324 132 A C -2.095 175.385 177.584 -0.174 0.000 1.170 132 A CA -1.578 50.329 52.037 -0.217 0.000 0.810 132 A CB 1.058 19.973 19.000 -0.141 0.000 1.198 132 A HN 0.531 nan 8.150 nan 0.000 0.484 133 P HA -0.246 nan 4.420 nan 0.000 0.218 133 P C 1.614 178.816 177.300 -0.162 0.000 1.152 133 P CA 2.380 65.370 63.100 -0.183 0.000 0.857 133 P CB 0.109 31.722 31.700 -0.145 0.000 0.787 134 S N -1.603 114.033 115.700 -0.108 0.000 2.447 134 S HA -0.134 4.337 4.470 0.001 0.000 0.233 134 S C 1.541 176.102 174.600 -0.065 0.000 1.006 134 S CA 1.055 59.212 58.200 -0.071 0.000 0.957 134 S CB -1.053 62.120 63.200 -0.045 0.000 0.773 134 S HN 0.136 nan 8.310 nan 0.000 0.507 135 D N 2.026 122.373 120.400 -0.090 0.000 2.144 135 D HA 0.019 4.659 4.640 0.001 0.000 0.199 135 D C 0.601 176.851 176.300 -0.083 0.000 0.984 135 D CA 0.586 54.536 54.000 -0.084 0.000 0.834 135 D CB -0.399 40.334 40.800 -0.110 0.000 0.955 135 D HN 0.427 nan 8.370 nan 0.000 0.465 136 L N 1.346 122.494 121.223 -0.126 0.000 2.410 136 L HA 0.145 4.485 4.340 0.001 0.000 0.273 136 L C 0.951 177.853 176.870 0.053 0.000 1.144 136 L CA -0.091 54.683 54.840 -0.110 0.000 0.863 136 L CB 0.569 42.392 42.059 -0.393 0.000 1.140 136 L HN -0.183 nan 8.230 nan 0.000 0.463 137 R N 4.242 124.853 120.500 0.186 0.000 2.294 137 R HA 0.306 4.647 4.340 0.001 0.000 0.319 137 R C -0.207 176.333 176.300 0.401 0.000 0.984 137 R CA -0.815 55.456 56.100 0.286 0.000 0.861 137 R CB 0.987 31.479 30.300 0.321 0.000 1.104 137 R HN 0.580 nan 8.270 nan 0.000 0.451 138 R N 3.151 123.870 120.500 0.364 0.000 2.537 138 R HA 0.065 4.405 4.340 0.001 0.000 0.280 138 R C 0.171 176.457 176.300 -0.022 0.000 1.058 138 R CA -0.105 56.043 56.100 0.080 0.000 1.057 138 R CB 0.936 31.222 30.300 -0.023 0.000 0.973 138 R HN 0.534 nan 8.270 nan 0.000 0.438 139 V N 3.113 122.910 119.914 -0.195 0.000 2.788 139 V HA 0.343 4.463 4.120 0.001 0.000 0.241 139 V C 0.062 176.041 176.094 -0.193 0.000 1.083 139 V CA 1.215 63.310 62.300 -0.342 0.000 1.103 139 V CB 0.542 31.928 31.823 -0.727 0.000 0.800 139 V HN 0.926 nan 8.190 nan 0.000 0.476 140 A N -1.062 121.678 122.820 -0.132 0.000 2.590 140 A HA 0.604 4.924 4.320 0.001 0.000 0.296 140 A C -0.667 176.882 177.584 -0.057 0.000 1.050 140 A CA 0.178 52.205 52.037 -0.016 0.000 0.697 140 A CB 1.410 20.459 19.000 0.082 0.000 1.277 140 A HN 0.027 nan 8.150 nan 0.000 0.411 141 T N 0.685 115.201 114.554 -0.064 0.000 2.908 141 T HA 0.894 5.245 4.350 0.001 0.000 0.290 141 T C -0.938 173.724 174.700 -0.064 0.000 1.034 141 T CA -0.077 61.878 62.100 -0.242 0.000 1.010 141 T CB 0.931 69.640 68.868 -0.264 0.000 1.068 141 T HN 1.709 nan 8.240 nan 0.000 0.481 142 Y N -0.224 119.973 120.300 -0.173 0.000 2.779 142 Y HA 0.709 5.259 4.550 0.001 0.000 0.340 142 Y C -2.228 173.586 175.900 -0.144 0.000 1.252 142 Y CA -2.091 55.964 58.100 -0.075 0.000 1.072 142 Y CB 0.508 38.916 38.460 -0.085 0.000 1.343 142 Y HN 0.627 nan 8.280 nan 0.000 0.450 143 W N 0.861 122.251 121.300 0.150 0.000 2.520 143 W HA 0.716 5.376 4.660 0.000 0.000 0.323 143 W C -0.283 176.327 176.519 0.152 0.000 1.062 143 W CA -0.668 56.723 57.345 0.076 0.000 1.215 143 W CB 2.227 31.706 29.460 0.032 0.000 1.340 143 W HN 0.530 nan 8.180 nan 0.000 0.516 144 S N 1.807 117.676 115.700 0.281 0.000 2.745 144 S HA 0.608 5.078 4.470 0.001 0.000 0.283 144 S C 0.382 175.082 174.600 0.167 0.000 1.170 144 S CA 0.345 58.673 58.200 0.214 0.000 1.119 144 S CB 0.139 63.448 63.200 0.181 0.000 1.035 144 S HN 0.952 nan 8.310 nan 0.000 0.483 145 G N 3.430 112.319 108.800 0.148 0.000 3.426 145 G HA2 -0.041 3.920 3.960 0.001 0.000 0.196 145 G HA3 -0.041 3.920 3.960 0.001 0.000 0.196 145 G C 0.377 175.336 174.900 0.098 0.000 1.763 145 G CA 0.147 45.314 45.100 0.112 0.000 1.210 145 G HN 2.216 nan 8.290 nan 0.000 0.472 150 G N 1.175 110.045 108.800 0.118 0.000 2.537 150 G HA2 0.665 4.625 3.960 0.001 0.000 0.308 150 G HA3 0.665 4.625 3.960 0.001 0.000 0.308 150 G C -0.827 174.197 174.900 0.208 0.000 1.237 150 G CA -0.175 45.016 45.100 0.152 0.000 0.968 150 G HN 1.038 nan 8.290 nan 0.000 0.481 151 S N -0.535 115.262 115.700 0.162 0.000 2.570 151 S HA 0.657 5.127 4.470 0.001 0.000 0.286 151 S C -0.373 174.116 174.600 -0.184 0.000 1.099 151 S CA -0.841 57.381 58.200 0.037 0.000 0.913 151 S CB 2.161 65.361 63.200 -0.000 0.000 1.085 151 S HN 0.784 nan 8.310 nan 0.000 0.480 152 R N 1.124 121.248 120.500 -0.627 0.000 2.438 152 R HA 0.369 4.709 4.340 0.001 0.000 0.287 152 R C -0.470 175.441 176.300 -0.648 0.000 1.077 152 R CA -0.098 55.348 56.100 -1.090 0.000 1.034 152 R CB 0.532 29.992 30.300 -1.401 0.000 0.993 152 R HN 0.824 nan 8.270 nan 0.000 0.459 153 Q N 2.218 121.573 119.800 -0.742 0.000 2.331 153 Q HA 0.329 4.669 4.340 0.001 0.000 0.272 153 Q C -1.610 173.830 176.000 -0.933 0.000 1.062 153 Q CA -0.696 54.676 55.803 -0.718 0.000 0.806 153 Q CB 2.438 30.785 28.738 -0.651 0.000 1.312 153 Q HN 0.634 nan 8.270 nan 0.000 0.431 154 T N 3.825 118.013 114.554 -0.610 0.000 2.807 154 T HA 0.503 4.853 4.350 0.001 0.000 0.279 154 T C -0.779 173.613 174.700 -0.514 0.000 0.993 154 T CA -0.554 61.187 62.100 -0.599 0.000 0.970 154 T CB 1.099 69.641 68.868 -0.542 0.000 0.950 154 T HN 0.675 nan 8.240 nan 0.000 0.441 155 M N 3.742 123.074 119.600 -0.446 0.000 2.336 155 M HA 0.700 5.181 4.480 0.001 0.000 0.342 155 M C -1.859 174.183 176.300 -0.430 0.000 1.128 155 M CA -0.568 54.585 55.300 -0.244 0.000 1.016 155 M CB 0.764 33.386 32.600 0.037 0.000 1.665 155 M HN 0.495 nan 8.290 nan 0.000 0.445 156 F N 3.163 123.106 119.950 -0.011 0.000 2.579 156 F HA 0.578 5.105 4.527 0.000 0.000 0.324 156 F C -1.077 174.761 175.800 0.063 0.000 1.058 156 F CA -0.519 57.484 58.000 0.004 0.000 0.944 156 F CB 1.634 40.631 39.000 -0.004 0.000 1.245 156 F HN 0.495 nan 8.300 nan 0.000 0.477 157 Y N 0.502 120.920 120.300 0.197 0.000 2.462 157 Y HA 0.672 5.222 4.550 0.001 0.000 0.346 157 Y C -0.861 175.150 175.900 0.185 0.000 0.976 157 Y CA -0.870 57.331 58.100 0.169 0.000 1.044 157 Y CB 2.057 40.656 38.460 0.231 0.000 1.230 157 Y HN 0.607 nan 8.280 nan 0.000 0.455 158 T N 4.871 118.932 114.554 -0.822 0.000 2.932 158 T HA 0.258 4.608 4.350 0.001 0.000 0.318 158 T C -1.852 172.408 174.700 -0.733 0.000 1.265 158 T CA -0.733 60.914 62.100 -0.756 0.000 1.036 158 T CB 1.246 69.938 68.868 -0.293 0.000 1.209 158 T HN 0.800 nan 8.240 nan 0.000 0.484 159 E N 2.292 122.240 120.200 -0.420 0.000 2.249 159 E HA 0.629 4.979 4.350 0.001 0.000 0.280 159 E C -0.585 175.964 176.600 -0.085 0.000 1.016 159 E CA -0.696 55.651 56.400 -0.088 0.000 0.830 159 E CB 1.003 30.766 29.700 0.104 0.000 1.081 159 E HN 0.524 nan 8.360 nan 0.000 0.395 160 V N 0.905 120.766 119.914 -0.089 0.000 3.114 160 V HA 0.737 4.857 4.120 0.001 0.000 0.308 160 V C -0.437 175.642 176.094 -0.024 0.000 1.168 160 V CA -0.374 61.904 62.300 -0.038 0.000 1.015 160 V CB 1.555 33.368 31.823 -0.018 0.000 1.050 160 V HN 0.820 nan 8.190 nan 0.000 0.433 161 T N -1.612 112.971 114.554 0.049 0.000 2.940 161 T HA 0.495 4.846 4.350 0.001 0.000 0.288 161 T C 0.320 175.079 174.700 0.100 0.000 1.045 161 T CA -0.203 61.921 62.100 0.040 0.000 1.018 161 T CB 1.703 70.584 68.868 0.022 0.000 1.151 161 T HN 0.672 nan 8.240 nan 0.000 0.529 162 D N 0.426 120.857 120.400 0.052 0.000 2.218 162 D HA -0.066 4.575 4.640 0.001 0.000 0.204 162 D C 2.308 178.618 176.300 0.016 0.000 0.976 162 D CA 1.366 55.385 54.000 0.031 0.000 0.853 162 D CB -0.532 40.263 40.800 -0.009 0.000 0.939 162 D HN 0.737 nan 8.370 nan 0.000 0.481 163 A N 0.979 123.816 122.820 0.028 0.000 1.997 163 A HA -0.257 4.064 4.320 0.001 0.000 0.221 163 A C 1.940 179.555 177.584 0.053 0.000 1.172 163 A CA 1.468 53.523 52.037 0.030 0.000 0.645 163 A CB -0.541 18.480 19.000 0.035 0.000 0.813 163 A HN 0.313 nan 8.150 nan 0.000 0.454 164 Q N -1.325 118.531 119.800 0.094 0.000 2.360 164 Q HA 0.112 4.452 4.340 0.001 0.000 0.202 164 Q C 0.787 176.809 176.000 0.037 0.000 0.915 164 Q CA -0.169 55.728 55.803 0.158 0.000 0.943 164 Q CB 0.249 29.138 28.738 0.252 0.000 1.064 164 Q HN 0.523 nan 8.270 nan 0.000 0.511 165 R N 0.849 121.267 120.500 -0.137 0.000 2.404 165 R HA 0.306 4.646 4.340 0.001 0.000 0.291 165 R C -0.315 175.862 176.300 -0.205 0.000 1.025 165 R CA 0.010 55.840 56.100 -0.449 0.000 0.991 165 R CB 1.419 31.451 30.300 -0.447 0.000 1.053 165 R HN -0.024 nan 8.270 nan 0.000 0.479 177 E N -0.026 120.168 120.200 -0.010 0.000 2.408 177 E HA 0.348 4.698 4.350 0.001 0.000 0.259 177 E C -0.776 175.819 176.600 -0.008 0.000 1.110 177 E CA -0.569 55.828 56.400 -0.005 0.000 0.929 177 E CB 1.535 31.238 29.700 0.006 0.000 0.971 177 E HN 0.287 nan 8.360 nan 0.000 0.438 178 L N 3.178 124.400 121.223 -0.002 0.000 2.264 178 L HA 0.377 4.717 4.340 0.001 0.000 0.287 178 L C -1.404 175.475 176.870 0.015 0.000 1.039 178 L CA -0.502 54.336 54.840 -0.003 0.000 0.829 178 L CB 0.414 42.465 42.059 -0.014 0.000 1.211 178 L HN 0.542 nan 8.230 nan 0.000 0.427 179 I N 3.774 124.346 120.570 0.004 0.000 2.465 179 I HA 0.392 4.562 4.170 0.001 0.000 0.291 179 I C -0.344 175.773 176.117 -0.000 0.000 1.014 179 I CA -0.373 60.932 61.300 0.008 0.000 1.093 179 I CB 2.119 40.118 38.000 -0.000 0.000 1.267 179 I HN 0.489 nan 8.210 nan 0.000 0.431 180 E N 4.752 124.959 120.200 0.011 0.000 2.151 180 E HA 0.567 4.917 4.350 0.001 0.000 0.275 180 E C -1.014 175.589 176.600 0.005 0.000 0.936 180 E CA -0.621 55.785 56.400 0.010 0.000 0.777 180 E CB 1.277 30.991 29.700 0.023 0.000 1.108 180 E HN 0.348 nan 8.360 nan 0.000 0.401 181 V N 3.600 123.516 119.914 0.002 0.000 2.963 181 V HA 0.218 4.338 4.120 0.001 0.000 0.306 181 V C 0.018 176.098 176.094 -0.022 0.000 1.077 181 V CA -0.313 61.977 62.300 -0.017 0.000 1.124 181 V CB 1.200 33.038 31.823 0.024 0.000 0.987 181 V HN 0.486 nan 8.190 nan 0.000 0.487 182 V N 2.787 122.629 119.914 -0.121 0.000 2.733 182 V HA 0.421 4.541 4.120 0.001 0.000 0.306 182 V C -1.251 174.684 176.094 -0.265 0.000 1.084 182 V CA -0.651 61.590 62.300 -0.098 0.000 0.905 182 V CB 2.206 33.991 31.823 -0.064 0.000 1.010 182 V HN 1.008 nan 8.190 nan 0.000 0.424 183 H N 4.502 123.547 119.070 -0.043 0.000 2.595 183 H HA 0.595 5.151 4.556 0.001 0.000 0.313 183 H C -0.627 174.644 175.328 -0.095 0.000 1.023 183 H CA -0.381 55.636 56.048 -0.052 0.000 1.218 183 H CB 1.507 31.262 29.762 -0.012 0.000 1.403 183 H HN 0.428 nan 8.280 nan 0.000 0.477 184 L N 6.277 127.456 121.223 -0.074 0.000 2.262 184 L HA 0.466 4.806 4.340 0.001 0.000 0.288 184 L C -2.601 174.237 176.870 -0.054 0.000 1.035 184 L CA -2.268 52.475 54.840 -0.161 0.000 0.820 184 L CB 0.808 42.633 42.059 -0.389 0.000 1.204 184 L HN 0.390 nan 8.230 nan 0.000 0.424 185 P HA 0.066 nan 4.420 nan 0.000 0.267 185 P C 0.884 178.210 177.300 0.044 0.000 1.200 185 P CA 0.016 63.142 63.100 0.044 0.000 0.772 185 P CB 0.651 32.375 31.700 0.040 0.000 0.855 186 L N 1.490 122.769 121.223 0.092 0.000 2.046 186 L HA -0.189 4.151 4.340 0.001 0.000 0.208 186 L C 2.250 179.160 176.870 0.067 0.000 1.077 186 L CA 1.574 56.465 54.840 0.085 0.000 0.747 186 L CB -0.756 41.379 42.059 0.125 0.000 0.896 186 L HN 0.500 nan 8.230 nan 0.000 0.432 187 E N 0.285 120.524 120.200 0.064 0.000 2.086 187 E HA -0.244 4.107 4.350 0.001 0.000 0.205 187 E C 1.670 178.302 176.600 0.053 0.000 1.027 187 E CA 1.643 58.075 56.400 0.052 0.000 0.830 187 E CB -0.229 29.500 29.700 0.048 0.000 0.751 187 E HN 0.555 nan 8.360 nan 0.000 0.456 188 G N -1.039 107.796 108.800 0.059 0.000 3.690 188 G HA2 0.366 4.327 3.960 0.001 0.000 0.283 188 G HA3 0.366 4.327 3.960 0.001 0.000 0.283 188 G C 0.947 175.916 174.900 0.114 0.000 1.057 188 G CA 0.433 45.581 45.100 0.080 0.000 0.821 188 G HN 0.248 nan 8.290 nan 0.000 0.526 189 A N 0.440 123.314 122.820 0.090 0.000 1.872 189 A HA 0.003 4.323 4.320 0.001 0.000 0.214 189 A C 2.183 179.878 177.584 0.184 0.000 1.187 189 A CA 1.861 53.963 52.037 0.109 0.000 0.614 189 A CB -0.204 18.824 19.000 0.047 0.000 0.826 189 A HN 0.360 nan 8.150 nan 0.000 0.442 190 Q N 0.175 120.047 119.800 0.120 0.000 2.124 190 Q HA -0.021 4.319 4.340 0.001 0.000 0.202 190 Q C 1.951 178.012 176.000 0.101 0.000 0.977 190 Q CA 2.129 57.992 55.803 0.100 0.000 0.850 190 Q CB -0.647 28.125 28.738 0.058 0.000 0.901 190 Q HN 0.543 nan 8.270 nan 0.000 0.429 191 A N -0.691 122.192 122.820 0.105 0.000 1.968 191 A HA -0.077 4.243 4.320 0.001 0.000 0.217 191 A C 1.944 179.594 177.584 0.109 0.000 1.169 191 A CA 1.041 53.130 52.037 0.086 0.000 0.638 191 A CB -0.853 18.193 19.000 0.077 0.000 0.812 191 A HN 0.548 nan 8.150 nan 0.000 0.446 192 F N 1.133 121.094 119.950 0.018 0.000 2.146 192 F HA -0.034 4.494 4.527 0.001 0.000 0.298 192 F C 2.387 178.197 175.800 0.017 0.000 1.096 192 F CA 1.309 59.320 58.000 0.019 0.000 1.275 192 F CB -0.320 38.693 39.000 0.021 0.000 1.008 192 F HN 0.224 nan 8.300 nan 0.000 0.480 193 A N -0.219 122.664 122.820 0.105 0.000 2.019 193 A HA -0.162 4.158 4.320 0.001 0.000 0.219 193 A C 1.789 179.316 177.584 -0.094 0.000 1.164 193 A CA 1.973 54.012 52.037 0.003 0.000 0.644 193 A CB -0.759 18.310 19.000 0.116 0.000 0.805 193 A HN 0.501 nan 8.150 nan 0.000 0.449 194 D N -0.310 120.048 120.400 -0.069 0.000 2.277 194 D HA -0.013 4.628 4.640 0.001 0.000 0.209 194 D C 0.188 176.429 176.300 -0.098 0.000 0.970 194 D CA 0.314 54.277 54.000 -0.062 0.000 0.874 194 D CB -0.329 40.459 40.800 -0.021 0.000 0.982 194 D HN 0.326 nan 8.370 nan 0.000 0.504 195 D N 2.187 122.505 120.400 -0.137 0.000 2.359 195 D HA -0.028 4.613 4.640 0.001 0.000 0.273 195 D C -1.519 174.686 176.300 -0.157 0.000 1.362 195 D CA -1.329 52.594 54.000 -0.129 0.000 1.010 195 D CB 1.122 41.849 40.800 -0.121 0.000 1.090 195 D HN 0.060 nan 8.370 nan 0.000 0.521 196 P HA -0.024 nan 4.420 nan 0.000 0.242 196 P C 0.422 177.672 177.300 -0.083 0.000 1.197 196 P CA 0.223 63.266 63.100 -0.095 0.000 0.765 196 P CB 0.482 32.144 31.700 -0.064 0.000 0.936 197 D N 0.378 120.733 120.400 -0.075 0.000 2.264 197 D HA -0.013 4.627 4.640 0.001 0.000 0.208 197 D C 0.929 177.195 176.300 -0.057 0.000 0.966 197 D CA 0.886 54.855 54.000 -0.052 0.000 0.864 197 D CB -0.032 40.748 40.800 -0.033 0.000 0.933 197 D HN 0.348 nan 8.370 nan 0.000 0.499 198 I N 1.702 122.210 120.570 -0.104 0.000 2.354 198 I HA 0.229 4.399 4.170 0.001 0.000 0.286 198 I C -2.429 173.615 176.117 -0.122 0.000 1.007 198 I CA -2.273 58.967 61.300 -0.100 0.000 1.167 198 I CB 1.703 39.617 38.000 -0.144 0.000 1.320 198 I HN -0.425 nan 8.210 nan 0.000 0.458 199 P HA 0.122 nan 4.420 nan 0.000 0.263 199 P C -1.060 176.219 177.300 -0.034 0.000 1.195 199 P CA 0.133 63.202 63.100 -0.052 0.000 0.762 199 P CB 0.425 32.104 31.700 -0.035 0.000 0.799 200 K N 0.599 120.976 120.400 -0.039 0.000 2.509 200 K HA 0.605 4.925 4.320 0.001 0.000 0.266 200 K C -0.310 176.298 176.600 0.013 0.000 0.987 200 K CA -0.922 55.367 56.287 0.004 0.000 0.868 200 K CB 1.292 33.777 32.500 -0.025 0.000 1.421 200 K HN 0.304 nan 8.250 nan 0.000 0.444 201 T N -1.084 113.496 114.554 0.043 0.000 2.918 201 T HA 0.166 4.516 4.350 0.001 0.000 0.283 201 T C 1.014 175.742 174.700 0.046 0.000 1.001 201 T CA -0.873 61.250 62.100 0.039 0.000 1.041 201 T CB 0.906 69.806 68.868 0.052 0.000 1.028 201 T HN 0.521 nan 8.240 nan 0.000 0.511 202 L N 2.403 123.643 121.223 0.029 0.000 2.081 202 L HA 0.069 4.409 4.340 0.001 0.000 0.212 202 L C 2.475 179.392 176.870 0.079 0.000 1.080 202 L CA 2.572 57.430 54.840 0.029 0.000 0.754 202 L CB -1.399 40.645 42.059 -0.024 0.000 0.893 202 L HN 0.975 nan 8.230 nan 0.000 0.433 203 G N -1.152 107.697 108.800 0.081 0.000 2.446 203 G HA2 -0.231 3.730 3.960 0.001 0.000 0.217 203 G HA3 -0.231 3.730 3.960 0.001 0.000 0.217 203 G C 1.538 176.532 174.900 0.156 0.000 1.168 203 G CA 1.215 46.401 45.100 0.143 0.000 0.771 203 G HN 0.360 nan 8.290 nan 0.000 0.551 204 V N 1.285 121.274 119.914 0.125 0.000 2.255 204 V HA -0.223 3.898 4.120 0.001 0.000 0.247 204 V C 2.801 178.983 176.094 0.146 0.000 1.051 204 V CA 1.871 64.253 62.300 0.136 0.000 1.018 204 V CB -0.520 31.405 31.823 0.171 0.000 0.641 204 V HN 0.407 nan 8.190 nan 0.000 0.445 205 I N -0.800 119.853 120.570 0.138 0.000 2.163 205 I HA -0.276 3.894 4.170 0.001 0.000 0.243 205 I C 2.367 178.584 176.117 0.167 0.000 1.085 205 I CA 2.089 63.468 61.300 0.132 0.000 1.347 205 I CB -0.481 37.576 38.000 0.095 0.000 1.044 205 I HN 0.363 nan 8.210 nan 0.000 0.408 206 F N 1.989 121.960 119.950 0.036 0.000 2.069 206 F HA -0.138 4.389 4.527 0.001 0.000 0.298 206 F C 2.336 178.207 175.800 0.118 0.000 1.113 206 F CA 1.635 59.660 58.000 0.041 0.000 1.214 206 F CB -1.163 37.814 39.000 -0.039 0.000 0.978 206 F HN 0.010 nan 8.300 nan 0.000 0.474 207 G N 0.248 108.977 108.800 -0.118 0.000 2.505 207 G HA2 -0.263 3.697 3.960 0.001 0.000 0.220 207 G HA3 -0.263 3.697 3.960 0.001 0.000 0.220 207 G C 1.745 176.647 174.900 0.004 0.000 1.145 207 G CA 1.533 46.551 45.100 -0.136 0.000 0.761 207 G HN 0.392 nan 8.290 nan 0.000 0.571 208 V N 0.306 120.244 119.914 0.040 0.000 2.453 208 V HA -0.116 4.005 4.120 0.001 0.000 0.247 208 V C 2.942 179.074 176.094 0.064 0.000 1.048 208 V CA 2.062 64.408 62.300 0.076 0.000 1.049 208 V CB -0.090 31.797 31.823 0.108 0.000 0.672 208 V HN 0.449 nan 8.190 nan 0.000 0.457 209 S N -1.506 114.213 115.700 0.032 0.000 2.371 209 S HA -0.210 4.260 4.470 0.001 0.000 0.224 209 S C 1.603 176.182 174.600 -0.035 0.000 1.029 209 S CA 1.504 59.716 58.200 0.020 0.000 0.978 209 S CB -0.337 62.913 63.200 0.084 0.000 0.833 209 S HN 0.764 nan 8.310 nan 0.000 0.466 210 W N 0.903 121.989 121.300 -0.357 0.000 2.418 210 W HA -0.037 4.623 4.660 0.001 0.000 0.292 210 W C 1.704 178.054 176.519 -0.282 0.000 1.213 210 W CA 1.064 58.167 57.345 -0.403 0.000 1.283 210 W CB -0.568 28.407 29.460 -0.809 0.000 1.119 210 W HN 0.356 nan 8.180 nan 0.000 0.542 211 F N 0.916 120.687 119.950 -0.298 0.000 2.075 211 F HA -0.178 4.349 4.527 0.001 0.000 0.297 211 F C 2.045 177.529 175.800 -0.526 0.000 1.113 211 F CA 2.159 59.834 58.000 -0.541 0.000 1.218 211 F CB -0.750 38.073 39.000 -0.296 0.000 0.984 211 F HN -0.209 nan 8.300 nan 0.000 0.472 212 L N -0.228 120.833 121.223 -0.271 0.000 2.362 212 L HA -0.142 4.198 4.340 0.001 0.000 0.219 212 L C 2.378 179.031 176.870 -0.361 0.000 1.134 212 L CA 1.311 55.972 54.840 -0.298 0.000 0.807 212 L CB -0.687 41.317 42.059 -0.093 0.000 0.927 212 L HN 0.373 nan 8.230 nan 0.000 0.447 213 S N -2.193 113.272 115.700 -0.391 0.000 2.506 213 S HA 0.021 4.491 4.470 0.001 0.000 0.219 213 S C 1.695 176.022 174.600 -0.455 0.000 1.031 213 S CA -0.326 57.672 58.200 -0.337 0.000 0.911 213 S CB 0.312 63.384 63.200 -0.213 0.000 0.812 213 S HN 0.283 nan 8.310 nan 0.000 0.497 214 Q N 0.414 119.769 119.800 -0.742 0.000 2.316 214 Q HA 0.403 4.743 4.340 0.001 0.000 0.235 214 Q C 1.729 177.239 176.000 -0.816 0.000 0.863 214 Q CA 0.542 55.864 55.803 -0.803 0.000 0.939 214 Q CB 0.637 28.659 28.738 -1.193 0.000 1.108 214 Q HN 0.535 nan 8.270 nan 0.000 0.522 215 V N -0.322 118.980 119.914 -1.019 0.000 3.090 215 V HA 0.219 4.340 4.120 0.001 0.000 0.237 215 V C 2.031 177.619 176.094 -0.843 0.000 1.209 215 V CA 1.022 62.748 62.300 -0.956 0.000 1.209 215 V CB -0.254 30.803 31.823 -1.277 0.000 0.971 215 V HN 0.156 nan 8.190 nan 0.000 0.477 216 A N 1.705 123.923 122.820 -1.002 0.000 1.898 216 A HA -0.031 4.289 4.320 0.001 0.000 0.216 216 A C 0.531 177.898 177.584 -0.360 0.000 1.181 216 A CA 1.977 53.605 52.037 -0.681 0.000 0.620 216 A CB -1.717 16.931 19.000 -0.588 0.000 0.819 216 A HN 0.572 nan 8.150 nan 0.000 0.442 217 P HA -0.037 nan 4.420 nan 0.000 0.237 217 P C 0.162 177.365 177.300 -0.162 0.000 1.178 217 P CA 0.637 63.616 63.100 -0.201 0.000 0.766 217 P CB -0.109 31.479 31.700 -0.187 0.000 0.876 218 N N -0.102 118.485 118.700 -0.188 0.000 2.353 218 N HA 0.065 4.806 4.740 0.001 0.000 0.185 218 N C 0.716 176.178 175.510 -0.081 0.000 1.098 218 N CA 0.099 53.075 53.050 -0.124 0.000 0.872 218 N CB -0.053 38.356 38.487 -0.130 0.000 0.970 218 N HN 0.263 nan 8.380 nan 0.000 0.467 219 L N 3.488 124.658 121.223 -0.088 0.000 2.652 219 L HA -0.023 4.318 4.340 0.001 0.000 0.284 219 L C 0.755 177.624 176.870 -0.002 0.000 1.204 219 L CA -0.126 54.702 54.840 -0.021 0.000 1.105 219 L CB -0.517 41.540 42.059 -0.004 0.000 1.393 219 L HN 0.114 nan 8.230 nan 0.000 0.452 220 D N 0.000 120.404 120.400 0.006 0.000 6.856 220 D HA 0.000 4.640 4.640 0.001 0.000 0.175 220 D CA 0.000 54.005 54.000 0.008 0.000 0.868 220 D CB 0.000 40.803 40.800 0.006 0.000 0.688 220 D HN 0.000 nan 8.370 nan 0.000 0.683