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 2ql3_1_E DATA FIRST_RESID 99 DATA SEQUENCE VAGPIAVGCY PALGPTILPS XLYAFTAEYP RASVEFREDT QNRLRTQLEG DATA SEQUENCE GELDVAIVYD LDLSPEWQTV PLXTREPXVV LGAEHPLAGV DGPVRLADLA DATA SEQUENCE EHPXVLLDAP PSTNHAXDVC REAGFAPRVA YRTANFETAR AFVGRGLGWT DATA SEQUENCE LLLQRPRVDV TYEGLPVVVK PIAEPKPASV AVVVAWHQEA TLSRVARAFI DATA SEQUENCE RFVTA 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 99 V HA 0.000 nan 4.120 nan 0.000 0.244 99 V C 0.000 176.047 176.094 -0.078 0.000 1.182 99 V CA 0.000 62.249 62.300 -0.085 0.000 1.235 99 V CB 0.000 31.674 31.823 -0.249 0.000 1.184 100 A N 4.357 127.134 122.820 -0.071 0.000 2.609 100 A HA 1.119 5.439 4.320 -0.000 0.000 0.291 100 A C 0.262 177.818 177.584 -0.046 0.000 1.096 100 A CA -0.006 51.999 52.037 -0.053 0.000 0.684 100 A CB 1.307 20.285 19.000 -0.036 0.000 1.282 100 A HN 2.963 nan 8.150 nan 0.000 0.412 101 G N -0.505 108.274 108.800 -0.034 0.000 2.498 101 G HA2 0.212 4.172 3.960 -0.000 0.000 0.651 101 G HA3 0.212 4.172 3.960 -0.000 0.000 0.651 101 G C -3.308 171.579 174.900 -0.020 0.000 1.284 101 G CA -0.293 44.790 45.100 -0.028 0.000 0.950 101 G HN 1.004 nan 8.290 nan 0.000 0.511 102 P HA 0.520 nan 4.420 nan 0.000 0.276 102 P C -0.439 176.833 177.300 -0.046 0.000 1.235 102 P CA 0.017 63.100 63.100 -0.028 0.000 0.772 102 P CB 1.308 32.989 31.700 -0.031 0.000 0.871 103 I N 2.031 122.568 120.570 -0.054 0.000 2.569 103 I HA 0.572 4.742 4.170 -0.000 0.000 0.290 103 I C -1.175 174.858 176.117 -0.139 0.000 1.088 103 I CA -1.202 60.024 61.300 -0.122 0.000 1.047 103 I CB 2.173 40.065 38.000 -0.180 0.000 1.237 103 I HN 0.320 nan 8.210 nan 0.000 0.421 104 A N 7.436 130.161 122.820 -0.157 0.000 2.258 104 A HA 0.601 4.921 4.320 -0.000 0.000 0.316 104 A C -1.102 176.368 177.584 -0.191 0.000 1.279 104 A CA -0.479 51.477 52.037 -0.134 0.000 0.876 104 A CB 1.181 20.119 19.000 -0.102 0.000 1.170 104 A HN 0.625 nan 8.150 nan 0.000 0.520 105 V N 3.149 122.964 119.914 -0.166 0.000 2.448 105 V HA 0.857 4.977 4.120 -0.000 0.000 0.295 105 V C 0.319 176.386 176.094 -0.046 0.000 1.025 105 V CA 0.359 62.553 62.300 -0.178 0.000 0.859 105 V CB 1.267 32.857 31.823 -0.388 0.000 0.988 105 V HN 1.149 nan 8.190 nan 0.000 0.431 106 G N 4.521 113.269 108.800 -0.086 0.000 2.434 106 G HA2 0.732 4.692 3.960 -0.000 0.000 0.330 106 G HA3 0.732 4.692 3.960 -0.000 0.000 0.330 106 G C -0.468 174.403 174.900 -0.047 0.000 1.155 106 G CA -0.099 44.939 45.100 -0.104 0.000 0.917 106 G HN 1.774 nan 8.290 nan 0.000 0.493 107 C N -0.866 118.398 119.300 -0.060 0.000 3.239 107 C HA 0.709 5.169 4.460 -0.000 0.000 0.317 107 C C -1.064 173.936 174.990 0.016 0.000 1.310 107 C CA -1.770 57.213 59.018 -0.059 0.000 1.371 107 C CB 0.251 28.040 27.740 0.082 0.000 1.714 107 C HN 0.630 nan 8.230 nan 0.000 0.473 108 Y N 1.539 121.831 120.300 -0.013 0.000 2.597 108 Y HA 0.267 4.817 4.550 -0.000 0.000 0.336 108 Y C -1.389 174.514 175.900 0.006 0.000 1.216 108 Y CA -1.370 56.727 58.100 -0.004 0.000 1.463 108 Y CB -0.245 38.211 38.460 -0.006 0.000 1.303 108 Y HN 0.534 nan 8.280 nan 0.000 0.576 109 P HA -0.219 nan 4.420 nan 0.000 0.217 109 P C 1.068 178.432 177.300 0.105 0.000 1.148 109 P CA 2.479 65.653 63.100 0.125 0.000 0.828 109 P CB 0.199 31.958 31.700 0.097 0.000 0.783 110 A N -1.066 121.834 122.820 0.133 0.000 2.066 110 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 110 A C 2.006 179.543 177.584 -0.077 0.000 1.157 110 A CA 1.059 53.116 52.037 0.033 0.000 0.670 110 A CB -1.354 17.778 19.000 0.219 0.000 0.804 110 A HN 0.167 nan 8.150 nan 0.000 0.453 111 L N -1.151 120.061 121.223 -0.020 0.000 2.418 111 L HA 0.061 4.401 4.340 -0.000 0.000 0.218 111 L C 2.652 179.532 176.870 0.017 0.000 1.125 111 L CA 0.491 55.297 54.840 -0.056 0.000 0.835 111 L CB -0.611 41.370 42.059 -0.128 0.000 0.953 111 L HN 0.429 nan 8.230 nan 0.000 0.454 112 G N 1.891 110.749 108.800 0.096 0.000 2.491 112 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 112 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 112 G C -0.703 174.242 174.900 0.075 0.000 1.180 112 G CA 0.932 46.150 45.100 0.197 0.000 0.774 112 G HN 0.343 nan 8.290 nan 0.000 0.562 113 P HA 0.114 nan 4.420 nan 0.000 0.257 113 P C 1.503 178.779 177.300 -0.039 0.000 1.241 113 P CA 1.381 64.479 63.100 -0.003 0.000 0.816 113 P CB 0.601 32.305 31.700 0.007 0.000 1.150 114 T N -2.406 112.107 114.554 -0.069 0.000 3.004 114 T HA 0.106 4.456 4.350 -0.000 0.000 0.243 114 T C 1.742 176.421 174.700 -0.035 0.000 1.020 114 T CA 0.533 62.589 62.100 -0.072 0.000 1.145 114 T CB -0.690 68.105 68.868 -0.121 0.000 0.876 114 T HN 0.154 nan 8.240 nan 0.000 0.449 115 I N -1.162 119.390 120.570 -0.030 0.000 4.244 115 I HA 0.297 4.467 4.170 -0.000 0.000 0.318 115 I C 1.619 177.731 176.117 -0.008 0.000 1.282 115 I CA -0.042 61.249 61.300 -0.015 0.000 1.276 115 I CB 0.133 38.124 38.000 -0.016 0.000 1.183 115 I HN 0.010 nan 8.210 nan 0.000 0.431 116 L N 2.208 123.418 121.223 -0.022 0.000 2.201 116 L HA 0.040 4.380 4.340 -0.000 0.000 0.212 116 L C -0.244 176.573 176.870 -0.088 0.000 1.105 116 L CA 1.858 56.662 54.840 -0.061 0.000 0.775 116 L CB -2.473 39.498 42.059 -0.146 0.000 0.913 116 L HN 0.281 nan 8.230 nan 0.000 0.440 117 P HA -0.063 nan 4.420 nan 0.000 0.215 117 P C 1.153 178.478 177.300 0.042 0.000 1.157 117 P CA 0.727 63.802 63.100 -0.042 0.000 0.859 117 P CB -0.036 31.645 31.700 -0.032 0.000 0.786 121 Y N 1.499 121.839 120.300 0.068 0.000 2.097 121 Y HA -0.148 4.402 4.550 -0.000 0.000 0.282 121 Y C 2.345 178.281 175.900 0.060 0.000 1.152 121 Y CA 2.808 60.936 58.100 0.047 0.000 1.136 121 Y CB -0.065 38.412 38.460 0.027 0.000 0.975 121 Y HN 0.151 nan 8.280 nan 0.000 0.498 122 A N -0.447 122.520 122.820 0.246 0.000 1.933 122 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 122 A C 2.154 179.699 177.584 -0.065 0.000 1.175 122 A CA 1.518 53.695 52.037 0.234 0.000 0.628 122 A CB -1.462 17.832 19.000 0.490 0.000 0.814 122 A HN 0.649 nan 8.150 nan 0.000 0.444 123 F N 2.046 121.849 119.950 -0.245 0.000 2.075 123 F HA -0.178 4.349 4.527 -0.000 0.000 0.297 123 F C 2.671 178.262 175.800 -0.349 0.000 1.113 123 F CA 2.467 60.094 58.000 -0.622 0.000 1.218 123 F CB -0.749 38.122 39.000 -0.215 0.000 0.984 123 F HN 0.310 nan 8.300 nan 0.000 0.472 124 T N -1.390 112.965 114.554 -0.332 0.000 2.962 124 T HA 0.021 4.371 4.350 -0.000 0.000 0.270 124 T C 2.063 176.504 174.700 -0.431 0.000 1.088 124 T CA 0.783 62.646 62.100 -0.396 0.000 1.127 124 T CB -0.944 67.814 68.868 -0.183 0.000 0.883 124 T HN 0.295 nan 8.240 nan 0.000 0.493 125 A N 1.693 124.225 122.820 -0.479 0.000 1.930 125 A HA 0.011 4.331 4.320 -0.000 0.000 0.217 125 A C 2.303 179.646 177.584 -0.402 0.000 1.175 125 A CA 1.691 53.469 52.037 -0.432 0.000 0.627 125 A CB -0.635 18.108 19.000 -0.429 0.000 0.815 125 A HN 0.533 nan 8.150 nan 0.000 0.443 126 E N -1.226 118.645 120.200 -0.548 0.000 2.170 126 E HA -0.044 4.306 4.350 -0.000 0.000 0.191 126 E C -0.584 175.425 176.600 -0.984 0.000 0.981 126 E CA 0.735 56.697 56.400 -0.729 0.000 0.830 126 E CB -0.153 29.004 29.700 -0.905 0.000 0.775 126 E HN 0.608 nan 8.360 nan 0.000 0.470 127 Y N -0.374 119.573 120.300 -0.588 0.000 2.787 127 Y HA 0.341 4.891 4.550 -0.000 0.000 0.352 127 Y C -1.981 173.660 175.900 -0.432 0.000 1.027 127 Y CA -2.576 55.214 58.100 -0.515 0.000 1.219 127 Y CB 1.615 39.660 38.460 -0.690 0.000 1.110 127 Y HN 0.043 nan 8.280 nan 0.000 0.614 128 P HA -0.057 nan 4.420 nan 0.000 0.225 128 P C 0.829 178.064 177.300 -0.110 0.000 1.148 128 P CA 1.221 64.224 63.100 -0.161 0.000 0.779 128 P CB 0.348 31.967 31.700 -0.136 0.000 0.780 129 R N -0.930 119.519 120.500 -0.085 0.000 2.334 129 R HA 0.354 4.694 4.340 -0.000 0.000 0.216 129 R C 0.785 177.049 176.300 -0.060 0.000 0.905 129 R CA -0.245 55.818 56.100 -0.060 0.000 1.064 129 R CB 0.103 30.378 30.300 -0.042 0.000 1.046 129 R HN 0.068 nan 8.270 nan 0.000 0.508 130 A N 1.541 124.308 122.820 -0.089 0.000 2.462 130 A HA 0.231 4.551 4.320 -0.000 0.000 0.243 130 A C 0.096 177.673 177.584 -0.011 0.000 1.076 130 A CA -0.058 51.949 52.037 -0.049 0.000 0.773 130 A CB 0.318 19.274 19.000 -0.073 0.000 1.010 130 A HN 0.253 nan 8.150 nan 0.000 0.493 131 S N 1.312 117.023 115.700 0.018 0.000 2.640 131 S HA 0.508 4.978 4.470 -0.000 0.000 0.320 131 S C -0.617 174.006 174.600 0.039 0.000 1.097 131 S CA -0.724 57.489 58.200 0.021 0.000 1.092 131 S CB 1.013 64.214 63.200 0.002 0.000 0.988 131 S HN 0.582 nan 8.310 nan 0.000 0.470 132 V N 3.121 123.075 119.914 0.067 0.000 2.432 132 V HA 0.317 4.437 4.120 -0.000 0.000 0.271 132 V C 0.518 176.646 176.094 0.057 0.000 1.046 132 V CA -0.415 61.922 62.300 0.062 0.000 0.945 132 V CB 0.888 32.772 31.823 0.103 0.000 0.992 132 V HN 0.974 nan 8.190 nan 0.000 0.471 133 E N 4.898 125.115 120.200 0.028 0.000 2.081 133 E HA 0.313 4.663 4.350 -0.000 0.000 0.281 133 E C -1.242 175.412 176.600 0.089 0.000 0.986 133 E CA -0.523 55.902 56.400 0.041 0.000 0.796 133 E CB 0.767 30.462 29.700 -0.009 0.000 1.085 133 E HN 0.611 nan 8.360 nan 0.000 0.398 134 F N 4.973 124.899 119.950 -0.040 0.000 2.415 134 F HA 0.461 4.988 4.527 -0.000 0.000 0.348 134 F C -0.466 175.320 175.800 -0.025 0.000 1.119 134 F CA -0.721 57.257 58.000 -0.038 0.000 1.069 134 F CB 0.674 39.670 39.000 -0.007 0.000 1.124 134 F HN 0.387 nan 8.300 nan 0.000 0.472 135 R N 4.935 125.001 120.500 -0.724 0.000 2.575 135 R HA 0.327 4.667 4.340 -0.000 0.000 0.293 135 R C -1.352 174.460 176.300 -0.814 0.000 0.983 135 R CA -0.971 54.724 56.100 -0.675 0.000 0.887 135 R CB 2.350 32.471 30.300 -0.299 0.000 1.184 135 R HN 0.656 nan 8.270 nan 0.000 0.445 136 E N 1.401 121.226 120.200 -0.624 0.000 2.191 136 E HA 0.289 4.639 4.350 -0.000 0.000 0.278 136 E C -1.008 175.514 176.600 -0.129 0.000 0.972 136 E CA -0.476 55.736 56.400 -0.314 0.000 0.804 136 E CB 1.520 31.106 29.700 -0.191 0.000 1.110 136 E HN 0.318 nan 8.360 nan 0.000 0.394 137 D N 0.521 120.913 120.400 -0.014 0.000 2.622 137 D HA 0.125 4.765 4.640 -0.000 0.000 0.255 137 D C -0.706 175.664 176.300 0.116 0.000 1.246 137 D CA -0.363 53.658 54.000 0.034 0.000 0.795 137 D CB 1.798 42.605 40.800 0.012 0.000 1.369 137 D HN 0.474 nan 8.370 nan 0.000 0.425 138 T N -1.494 113.094 114.554 0.057 0.000 2.701 138 T HA 0.047 4.397 4.350 -0.000 0.000 0.303 138 T C 1.309 176.025 174.700 0.027 0.000 1.030 138 T CA 0.028 62.131 62.100 0.005 0.000 1.010 138 T CB 0.859 69.713 68.868 -0.024 0.000 1.007 138 T HN 0.475 nan 8.240 nan 0.000 0.532 139 Q N 0.606 120.323 119.800 -0.139 0.000 2.045 139 Q HA -0.252 4.088 4.340 -0.000 0.000 0.206 139 Q C 1.891 177.943 176.000 0.087 0.000 0.991 139 Q CA 2.094 57.837 55.803 -0.099 0.000 0.851 139 Q CB -0.232 28.370 28.738 -0.227 0.000 0.911 139 Q HN 0.714 nan 8.270 nan 0.000 0.418 140 N N -0.015 118.702 118.700 0.030 0.000 2.300 140 N HA -0.067 4.673 4.740 -0.000 0.000 0.179 140 N C 1.747 177.300 175.510 0.071 0.000 1.016 140 N CA 0.947 54.025 53.050 0.047 0.000 0.876 140 N CB -0.148 38.345 38.487 0.011 0.000 0.979 140 N HN 0.256 nan 8.380 nan 0.000 0.432 141 R N 0.334 120.871 120.500 0.062 0.000 2.075 141 R HA 0.018 4.358 4.340 -0.000 0.000 0.232 141 R C 2.063 178.412 176.300 0.082 0.000 1.126 141 R CA 0.598 56.730 56.100 0.054 0.000 0.963 141 R CB -0.443 29.875 30.300 0.030 0.000 0.858 141 R HN 0.061 nan 8.270 nan 0.000 0.435 142 L N 1.174 122.478 121.223 0.134 0.000 2.042 142 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 142 L C 2.569 179.568 176.870 0.215 0.000 1.076 142 L CA 1.693 56.632 54.840 0.165 0.000 0.749 142 L CB -0.335 41.884 42.059 0.266 0.000 0.893 142 L HN 0.067 nan 8.230 nan 0.000 0.432 143 R N -1.598 119.084 120.500 0.303 0.000 2.081 143 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 143 R C 2.026 178.460 176.300 0.222 0.000 1.131 143 R CA 1.965 58.319 56.100 0.424 0.000 0.960 143 R CB -0.445 30.045 30.300 0.318 0.000 0.856 143 R HN 0.299 nan 8.270 nan 0.000 0.436 144 T N 0.802 115.426 114.554 0.118 0.000 2.708 144 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 144 T C 1.734 176.443 174.700 0.016 0.000 1.037 144 T CA 1.604 63.734 62.100 0.050 0.000 1.146 144 T CB -0.118 68.770 68.868 0.034 0.000 0.865 144 T HN 0.421 nan 8.240 nan 0.000 0.435 145 Q N -0.019 119.790 119.800 0.015 0.000 2.119 145 Q HA 0.018 4.358 4.340 -0.000 0.000 0.201 145 Q C 2.277 178.246 176.000 -0.051 0.000 0.972 145 Q CA 0.887 56.678 55.803 -0.020 0.000 0.847 145 Q CB -0.240 28.484 28.738 -0.024 0.000 0.903 145 Q HN 0.292 nan 8.270 nan 0.000 0.433 146 L N 1.084 122.270 121.223 -0.061 0.000 2.027 146 L HA -0.164 4.176 4.340 -0.000 0.000 0.206 146 L C 1.755 178.525 176.870 -0.166 0.000 1.074 146 L CA 1.842 56.590 54.840 -0.154 0.000 0.745 146 L CB -0.135 41.731 42.059 -0.322 0.000 0.898 146 L HN 0.134 nan 8.230 nan 0.000 0.433 147 E N -1.105 119.004 120.200 -0.152 0.000 2.208 147 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 147 E C 1.894 178.389 176.600 -0.175 0.000 0.988 147 E CA 0.724 56.942 56.400 -0.304 0.000 0.828 147 E CB -0.309 29.213 29.700 -0.295 0.000 0.763 147 E HN 0.629 nan 8.360 nan 0.000 0.478 148 G N 0.065 108.811 108.800 -0.089 0.000 2.848 148 G HA2 0.081 4.041 3.960 -0.000 0.000 0.208 148 G HA3 0.081 4.041 3.960 -0.000 0.000 0.208 148 G C 1.075 175.950 174.900 -0.041 0.000 1.152 148 G CA 0.287 45.356 45.100 -0.051 0.000 0.789 148 G HN 0.380 nan 8.290 nan 0.000 0.531 149 G N -0.114 108.656 108.800 -0.050 0.000 2.136 149 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.242 149 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.242 149 G C 0.903 175.776 174.900 -0.045 0.000 0.989 149 G CA 0.515 45.592 45.100 -0.038 0.000 0.682 149 G HN 0.414 nan 8.290 nan 0.000 0.522 150 E N -0.718 119.452 120.200 -0.051 0.000 2.250 150 E HA 0.218 4.568 4.350 -0.000 0.000 0.192 150 E C 1.300 177.859 176.600 -0.068 0.000 0.986 150 E CA 0.457 56.825 56.400 -0.052 0.000 0.849 150 E CB 0.315 29.988 29.700 -0.045 0.000 0.797 150 E HN 0.615 nan 8.360 nan 0.000 0.482 151 L N 1.032 122.205 121.223 -0.082 0.000 2.334 151 L HA 0.245 4.585 4.340 -0.000 0.000 0.276 151 L C 0.988 177.791 176.870 -0.112 0.000 1.014 151 L CA -0.611 54.166 54.840 -0.106 0.000 0.815 151 L CB 1.740 43.728 42.059 -0.118 0.000 1.268 151 L HN -0.215 nan 8.230 nan 0.000 0.428 152 D N 0.806 121.125 120.400 -0.134 0.000 2.149 152 D HA 0.017 4.657 4.640 -0.000 0.000 0.206 152 D C 0.266 176.491 176.300 -0.125 0.000 0.967 152 D CA 1.380 55.297 54.000 -0.139 0.000 0.848 152 D CB 0.695 41.387 40.800 -0.181 0.000 0.998 152 D HN 0.298 nan 8.370 nan 0.000 0.474 153 V N -2.788 117.031 119.914 -0.158 0.000 3.114 153 V HA 0.865 4.984 4.120 -0.000 0.000 0.308 153 V C -1.293 174.729 176.094 -0.120 0.000 1.168 153 V CA -1.190 61.055 62.300 -0.092 0.000 1.015 153 V CB 1.955 33.735 31.823 -0.072 0.000 1.050 153 V HN 0.074 nan 8.190 nan 0.000 0.433 154 A N 2.936 125.705 122.820 -0.084 0.000 2.435 154 A HA 0.907 5.227 4.320 -0.000 0.000 0.304 154 A C -1.072 176.486 177.584 -0.044 0.000 1.064 154 A CA -0.678 51.299 52.037 -0.100 0.000 0.727 154 A CB 1.629 20.524 19.000 -0.175 0.000 1.284 154 A HN 0.879 nan 8.150 nan 0.000 0.415 155 I N 3.122 123.655 120.570 -0.063 0.000 2.307 155 I HA 0.492 4.662 4.170 -0.000 0.000 0.289 155 I C 0.105 176.045 176.117 -0.295 0.000 1.021 155 I CA -0.370 60.878 61.300 -0.088 0.000 1.224 155 I CB 0.106 38.096 38.000 -0.017 0.000 1.376 155 I HN 0.562 nan 8.210 nan 0.000 0.470 156 V N 3.954 123.679 119.914 -0.314 0.000 3.181 156 V HA 0.583 4.703 4.120 -0.000 0.000 0.308 156 V C -0.926 175.015 176.094 -0.255 0.000 1.214 156 V CA -1.067 60.889 62.300 -0.573 0.000 1.053 156 V CB 1.902 33.355 31.823 -0.616 0.000 1.069 156 V HN 0.408 nan 8.190 nan 0.000 0.441 157 Y N 0.166 120.521 120.300 0.091 0.000 2.326 157 Y HA 0.458 5.008 4.550 -0.000 0.000 0.333 157 Y C 0.711 176.669 175.900 0.098 0.000 1.240 157 Y CA 0.106 58.277 58.100 0.118 0.000 1.365 157 Y CB 0.476 39.023 38.460 0.145 0.000 1.289 157 Y HN 0.850 nan 8.280 nan 0.000 0.548 158 D N 3.191 123.723 120.400 0.219 0.000 2.563 158 D HA 0.311 4.951 4.640 -0.000 0.000 0.222 158 D C -1.413 174.942 176.300 0.092 0.000 1.145 158 D CA 0.213 54.286 54.000 0.122 0.000 1.001 158 D CB -0.795 40.051 40.800 0.077 0.000 1.049 158 D HN 0.427 nan 8.370 nan 0.000 0.515 159 L N 2.061 123.350 121.223 0.109 0.000 2.505 159 L HA 0.260 4.600 4.340 -0.000 0.000 0.266 159 L C -0.247 176.647 176.870 0.041 0.000 0.954 159 L CA -0.894 53.982 54.840 0.061 0.000 0.852 159 L CB 2.195 44.286 42.059 0.054 0.000 1.282 159 L HN -0.020 nan 8.230 nan 0.000 0.403 160 D N 1.106 121.501 120.400 -0.008 0.000 2.911 160 D HA -0.169 4.471 4.640 -0.000 0.000 0.227 160 D C -0.284 175.943 176.300 -0.122 0.000 1.164 160 D CA 0.851 54.821 54.000 -0.051 0.000 0.782 160 D CB -0.654 40.124 40.800 -0.036 0.000 1.094 160 D HN 0.076 nan 8.370 nan 0.000 0.425 161 L N 0.451 121.586 121.223 -0.147 0.000 2.417 161 L HA 0.223 4.563 4.340 -0.000 0.000 0.268 161 L C 1.176 177.810 176.870 -0.394 0.000 1.158 161 L CA -0.054 54.583 54.840 -0.338 0.000 0.819 161 L CB 1.176 43.102 42.059 -0.220 0.000 1.112 161 L HN 0.019 nan 8.230 nan 0.000 0.458 162 S N 3.783 119.060 115.700 -0.705 0.000 2.546 162 S HA 0.072 4.542 4.470 -0.000 0.000 0.290 162 S C -1.361 173.084 174.600 -0.259 0.000 1.290 162 S CA -0.802 57.098 58.200 -0.500 0.000 1.069 162 S CB 0.399 63.199 63.200 -0.666 0.000 0.846 162 S HN 0.497 nan 8.310 nan 0.000 0.495 163 P HA -0.187 nan 4.420 nan 0.000 0.216 163 P C 0.696 177.991 177.300 -0.008 0.000 1.154 163 P CA 1.565 64.633 63.100 -0.052 0.000 0.865 163 P CB -0.117 31.561 31.700 -0.036 0.000 0.789 164 E N -2.697 117.526 120.200 0.037 0.000 2.416 164 E HA -0.045 4.304 4.350 -0.000 0.000 0.189 164 E C -0.356 176.373 176.600 0.215 0.000 1.091 164 E CA -0.300 56.149 56.400 0.083 0.000 0.889 164 E CB -0.420 29.334 29.700 0.090 0.000 1.015 164 E HN 0.194 nan 8.360 nan 0.000 0.479 165 W N 1.753 122.996 121.300 -0.096 0.000 2.469 165 W HA 0.364 5.024 4.660 -0.000 0.000 0.320 165 W C 0.123 176.448 176.519 -0.324 0.000 1.086 165 W CA -1.251 55.994 57.345 -0.167 0.000 1.211 165 W CB 1.250 30.650 29.460 -0.100 0.000 1.298 165 W HN -0.016 nan 8.180 nan 0.000 0.525 166 Q N 1.740 121.285 119.800 -0.425 0.000 2.286 166 Q HA 0.440 4.780 4.340 -0.000 0.000 0.257 166 Q C 0.172 175.634 176.000 -0.896 0.000 0.941 166 Q CA 0.182 55.524 55.803 -0.768 0.000 0.912 166 Q CB 0.895 28.797 28.738 -1.393 0.000 1.192 166 Q HN 0.445 nan 8.270 nan 0.000 0.410 167 T N -0.634 113.617 114.554 -0.505 0.000 2.907 167 T HA 0.826 5.176 4.350 -0.000 0.000 0.292 167 T C -0.922 173.692 174.700 -0.144 0.000 1.043 167 T CA -0.832 61.097 62.100 -0.285 0.000 1.003 167 T CB 1.300 70.122 68.868 -0.077 0.000 1.084 167 T HN 0.254 nan 8.240 nan 0.000 0.483 168 V N 3.028 122.940 119.914 -0.003 0.000 2.577 168 V HA 0.548 4.668 4.120 -0.000 0.000 0.303 168 V C -2.459 173.670 176.094 0.059 0.000 1.042 168 V CA -2.123 60.222 62.300 0.074 0.000 0.872 168 V CB 1.944 33.874 31.823 0.179 0.000 0.998 168 V HN 0.875 nan 8.190 nan 0.000 0.423 169 P HA 0.324 nan 4.420 nan 0.000 0.276 169 P C -0.881 176.437 177.300 0.031 0.000 1.230 169 P CA -0.147 62.974 63.100 0.036 0.000 0.776 169 P CB 1.507 33.225 31.700 0.029 0.000 0.888 173 R N 1.963 122.501 120.500 0.062 0.000 2.589 173 R HA 0.498 4.838 4.340 -0.000 0.000 0.293 173 R C 0.157 176.487 176.300 0.049 0.000 0.963 173 R CA -0.981 55.156 56.100 0.062 0.000 0.905 173 R CB 2.155 32.505 30.300 0.085 0.000 1.144 173 R HN 0.807 nan 8.270 nan 0.000 0.459 174 E N 3.591 123.822 120.200 0.052 0.000 2.338 174 E HA 0.241 4.591 4.350 -0.000 0.000 0.272 174 E C -1.985 174.656 176.600 0.069 0.000 1.029 174 E CA -1.687 54.746 56.400 0.055 0.000 0.872 174 E CB 0.570 30.300 29.700 0.050 0.000 1.015 174 E HN 0.165 nan 8.360 nan 0.000 0.417 178 V N 5.469 125.444 119.914 0.102 0.000 2.459 178 V HA 0.695 4.815 4.120 -0.000 0.000 0.295 178 V C -0.755 175.371 176.094 0.053 0.000 1.029 178 V CA -0.654 61.677 62.300 0.052 0.000 0.874 178 V CB 1.661 33.498 31.823 0.022 0.000 0.985 178 V HN 0.557 nan 8.190 nan 0.000 0.438 179 L N 3.194 124.417 121.223 0.001 0.000 2.370 179 L HA 0.773 5.113 4.340 -0.000 0.000 0.266 179 L C 0.754 177.641 176.870 0.027 0.000 1.002 179 L CA -0.030 54.784 54.840 -0.043 0.000 0.818 179 L CB 1.687 43.660 42.059 -0.143 0.000 1.325 179 L HN 0.777 nan 8.230 nan 0.000 0.418 180 G N 0.831 109.679 108.800 0.081 0.000 2.544 180 G HA2 0.359 4.319 3.960 -0.000 0.000 0.242 180 G HA3 0.359 4.319 3.960 -0.000 0.000 0.242 180 G C 0.916 175.865 174.900 0.082 0.000 1.247 180 G CA 0.210 45.362 45.100 0.087 0.000 0.840 180 G HN 0.920 nan 8.290 nan 0.000 0.578 181 A N 0.678 123.533 122.820 0.058 0.000 2.024 181 A HA -0.047 4.273 4.320 -0.000 0.000 0.220 181 A C 1.800 179.415 177.584 0.052 0.000 1.164 181 A CA 1.844 53.909 52.037 0.047 0.000 0.643 181 A CB -0.155 18.866 19.000 0.035 0.000 0.806 181 A HN 0.683 nan 8.150 nan 0.000 0.451 182 E N -1.420 118.815 120.200 0.058 0.000 2.499 182 E HA 0.146 4.496 4.350 -0.000 0.000 0.199 182 E C -0.008 176.624 176.600 0.053 0.000 1.016 182 E CA -0.321 56.105 56.400 0.045 0.000 0.933 182 E CB 0.019 29.734 29.700 0.024 0.000 1.050 182 E HN 0.795 nan 8.360 nan 0.000 0.462 183 H N 0.701 119.762 119.070 -0.014 0.000 2.848 183 H HA 0.024 4.580 4.556 -0.000 0.000 0.341 183 H C -1.537 173.747 175.328 -0.073 0.000 1.060 183 H CA -1.435 54.586 56.048 -0.044 0.000 1.444 183 H CB 1.052 30.785 29.762 -0.047 0.000 1.446 183 H HN -0.131 nan 8.280 nan 0.000 0.583 184 P HA -0.212 nan 4.420 nan 0.000 0.217 184 P C 0.790 178.114 177.300 0.039 0.000 1.148 184 P CA 0.994 64.035 63.100 -0.098 0.000 0.834 184 P CB 0.227 31.843 31.700 -0.140 0.000 0.783 185 L N -2.094 119.258 121.223 0.216 0.000 2.567 185 L HA 0.203 4.543 4.340 -0.000 0.000 0.225 185 L C 2.114 179.004 176.870 0.033 0.000 1.119 185 L CA 0.519 55.409 54.840 0.084 0.000 0.871 185 L CB -1.621 40.428 42.059 -0.018 0.000 1.036 185 L HN -0.117 nan 8.230 nan 0.000 0.459 186 A N -0.618 122.244 122.820 0.070 0.000 2.016 186 A HA 0.112 4.432 4.320 -0.000 0.000 0.217 186 A C 2.311 179.906 177.584 0.018 0.000 1.162 186 A CA 1.185 53.236 52.037 0.023 0.000 0.662 186 A CB -0.702 18.327 19.000 0.047 0.000 0.812 186 A HN 0.378 nan 8.150 nan 0.000 0.450 187 G N -0.320 108.494 108.800 0.023 0.000 2.430 187 G HA2 0.170 4.130 3.960 -0.000 0.000 0.216 187 G HA3 0.170 4.130 3.960 -0.000 0.000 0.216 187 G C 0.629 175.533 174.900 0.007 0.000 1.146 187 G CA 0.702 45.811 45.100 0.014 0.000 0.793 187 G HN 0.296 nan 8.290 nan 0.000 0.537 188 V N 3.260 123.177 119.914 0.005 0.000 2.493 188 V HA 0.140 4.260 4.120 -0.000 0.000 0.292 188 V C 0.262 176.354 176.094 -0.004 0.000 1.016 188 V CA -0.594 61.705 62.300 -0.001 0.000 1.097 188 V CB 0.530 32.350 31.823 -0.005 0.000 0.947 188 V HN 0.515 nan 8.190 nan 0.000 0.479 189 D N 3.671 124.070 120.400 -0.002 0.000 2.388 189 D HA 0.602 5.241 4.640 -0.000 0.000 0.254 189 D C 0.342 176.639 176.300 -0.005 0.000 1.111 189 D CA 0.561 54.559 54.000 -0.003 0.000 0.993 189 D CB 1.887 42.688 40.800 0.001 0.000 1.118 189 D HN 1.033 nan 8.370 nan 0.000 0.502 190 G N 0.259 109.057 108.800 -0.004 0.000 2.698 190 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.225 190 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.225 190 G C -2.825 172.069 174.900 -0.009 0.000 1.345 190 G CA -0.602 44.495 45.100 -0.004 0.000 0.871 190 G HN 0.625 nan 8.290 nan 0.000 0.540 191 P HA 0.430 nan 4.420 nan 0.000 0.272 191 P C 0.067 177.351 177.300 -0.026 0.000 1.240 191 P CA -0.487 62.606 63.100 -0.013 0.000 0.791 191 P CB 1.039 32.735 31.700 -0.006 0.000 0.978 192 V N 2.026 121.916 119.914 -0.040 0.000 2.509 192 V HA 0.278 4.398 4.120 -0.000 0.000 0.284 192 V C 0.273 176.332 176.094 -0.058 0.000 1.047 192 V CA -0.809 61.451 62.300 -0.066 0.000 0.952 192 V CB 0.694 32.449 31.823 -0.113 0.000 0.988 192 V HN 0.377 nan 8.190 nan 0.000 0.469 193 R N 4.748 125.213 120.500 -0.058 0.000 2.242 193 R HA 0.188 4.528 4.340 -0.000 0.000 0.334 193 R C 0.728 176.992 176.300 -0.060 0.000 1.071 193 R CA -0.471 55.604 56.100 -0.042 0.000 0.922 193 R CB 0.787 31.068 30.300 -0.032 0.000 1.023 193 R HN 0.842 nan 8.270 nan 0.000 0.458 194 L N 5.403 126.609 121.223 -0.028 0.000 2.083 194 L HA -0.094 4.246 4.340 -0.000 0.000 0.209 194 L C 2.058 178.977 176.870 0.082 0.000 1.083 194 L CA 2.305 57.146 54.840 0.002 0.000 0.752 194 L CB -0.631 41.459 42.059 0.051 0.000 0.899 194 L HN 0.863 nan 8.230 nan 0.000 0.433 195 A N -0.867 122.005 122.820 0.087 0.000 1.997 195 A HA -0.279 4.041 4.320 -0.000 0.000 0.221 195 A C 1.941 179.449 177.584 -0.127 0.000 1.172 195 A CA 2.068 54.128 52.037 0.039 0.000 0.645 195 A CB -0.842 18.181 19.000 0.037 0.000 0.813 195 A HN 0.537 nan 8.150 nan 0.000 0.454 196 D N -0.372 119.959 120.400 -0.115 0.000 2.310 196 D HA -0.046 4.594 4.640 -0.000 0.000 0.212 196 D C 1.636 177.844 176.300 -0.154 0.000 0.965 196 D CA 0.719 54.651 54.000 -0.113 0.000 0.879 196 D CB -0.185 40.574 40.800 -0.067 0.000 0.921 196 D HN 0.525 nan 8.370 nan 0.000 0.510 197 L N 0.117 121.137 121.223 -0.337 0.000 2.418 197 L HA 0.076 4.416 4.340 -0.000 0.000 0.218 197 L C 2.408 178.914 176.870 -0.606 0.000 1.125 197 L CA 0.244 54.763 54.840 -0.535 0.000 0.835 197 L CB -0.245 41.204 42.059 -1.016 0.000 0.953 197 L HN -0.073 nan 8.230 nan 0.000 0.454 198 A N 0.303 122.500 122.820 -1.038 0.000 1.903 198 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 198 A C 2.150 179.458 177.584 -0.460 0.000 1.191 198 A CA 1.777 53.027 52.037 -1.312 0.000 0.638 198 A CB -0.287 18.140 19.000 -0.955 0.000 0.823 198 A HN 0.331 nan 8.150 nan 0.000 0.451 199 E N -0.322 119.682 120.200 -0.327 0.000 2.481 199 E HA 0.037 4.387 4.350 -0.000 0.000 0.195 199 E C -0.280 176.217 176.600 -0.172 0.000 1.047 199 E CA 0.161 56.418 56.400 -0.239 0.000 0.867 199 E CB -0.234 29.286 29.700 -0.300 0.000 0.858 199 E HN 0.811 nan 8.360 nan 0.000 0.513 200 H N 0.804 119.918 119.070 0.074 0.000 2.487 200 H HA 0.154 4.710 4.556 -0.000 0.000 0.333 200 H C -1.802 173.777 175.328 0.419 0.000 1.114 200 H CA -1.699 54.496 56.048 0.244 0.000 1.310 200 H CB 0.922 30.864 29.762 0.300 0.000 1.462 200 H HN -0.028 nan 8.280 nan 0.000 0.516 204 L N 5.481 126.599 121.223 -0.176 0.000 2.276 204 L HA 0.646 4.986 4.340 -0.000 0.000 0.286 204 L C -0.288 176.492 176.870 -0.150 0.000 1.061 204 L CA -0.210 54.524 54.840 -0.176 0.000 0.807 204 L CB 1.300 43.279 42.059 -0.134 0.000 1.177 204 L HN 0.685 nan 8.230 nan 0.000 0.429 205 L N 5.331 126.465 121.223 -0.148 0.000 2.454 205 L HA 0.250 4.590 4.340 -0.000 0.000 0.284 205 L C -0.130 176.695 176.870 -0.074 0.000 1.139 205 L CA 0.351 55.121 54.840 -0.117 0.000 0.911 205 L CB -0.177 41.813 42.059 -0.114 0.000 1.262 205 L HN 0.620 nan 8.230 nan 0.000 0.453 206 D N 5.061 125.418 120.400 -0.072 0.000 2.558 206 D HA 0.332 4.972 4.640 -0.000 0.000 0.221 206 D C -0.565 175.710 176.300 -0.042 0.000 1.143 206 D CA 0.086 54.053 54.000 -0.055 0.000 1.010 206 D CB 0.263 41.029 40.800 -0.055 0.000 1.068 206 D HN 0.579 nan 8.370 nan 0.000 0.511 207 A N 3.657 126.460 122.820 -0.029 0.000 2.763 207 A HA 0.492 4.812 4.320 -0.000 0.000 0.325 207 A C -2.560 174.990 177.584 -0.058 0.000 1.209 207 A CA -1.415 50.605 52.037 -0.027 0.000 0.764 207 A CB 0.798 19.813 19.000 0.026 0.000 1.120 207 A HN 0.210 nan 8.150 nan 0.000 0.463 208 P HA 0.042 nan 4.420 nan 0.000 0.263 208 P C -1.958 175.200 177.300 -0.238 0.000 1.175 208 P CA -0.449 62.580 63.100 -0.118 0.000 0.761 208 P CB 0.534 32.171 31.700 -0.105 0.000 0.794 209 P HA 0.061 nan 4.420 nan 0.000 0.257 209 P C 0.678 177.963 177.300 -0.024 0.000 1.325 209 P CA 0.424 63.494 63.100 -0.049 0.000 0.850 209 P CB 0.199 31.911 31.700 0.020 0.000 1.324 210 S N -0.277 115.404 115.700 -0.032 0.000 2.423 210 S HA -0.081 4.389 4.470 -0.000 0.000 0.231 210 S C 1.723 176.328 174.600 0.008 0.000 1.014 210 S CA 1.650 59.830 58.200 -0.033 0.000 0.965 210 S CB -0.786 62.402 63.200 -0.020 0.000 0.785 210 S HN 0.334 nan 8.310 nan 0.000 0.495 211 T N 2.783 117.328 114.554 -0.016 0.000 2.701 211 T HA -0.055 4.295 4.350 -0.000 0.000 0.263 211 T C 1.679 176.363 174.700 -0.027 0.000 1.040 211 T CA 1.212 63.295 62.100 -0.029 0.000 1.147 211 T CB -0.430 68.414 68.868 -0.040 0.000 0.865 211 T HN 0.307 nan 8.240 nan 0.000 0.426 212 N N 0.650 119.340 118.700 -0.017 0.000 2.188 212 N HA -0.105 4.635 4.740 -0.000 0.000 0.184 212 N C 1.660 177.160 175.510 -0.016 0.000 1.018 212 N CA 0.834 53.871 53.050 -0.021 0.000 0.858 212 N CB -0.652 37.825 38.487 -0.017 0.000 0.989 212 N HN 0.560 nan 8.380 nan 0.000 0.426 213 H N 0.617 119.648 119.070 -0.066 0.000 2.319 213 H HA 0.023 4.579 4.556 -0.000 0.000 0.299 213 H C 0.701 175.991 175.328 -0.064 0.000 1.092 213 H CA 1.262 57.269 56.048 -0.069 0.000 1.302 213 H CB -0.042 29.665 29.762 -0.092 0.000 1.373 213 H HN 0.152 nan 8.280 nan 0.000 0.497 217 V N 1.478 121.203 119.914 -0.315 0.000 2.287 217 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 217 V C 2.516 178.442 176.094 -0.280 0.000 1.053 217 V CA 2.222 64.356 62.300 -0.276 0.000 1.027 217 V CB -0.663 30.979 31.823 -0.302 0.000 0.646 217 V HN 0.351 nan 8.190 nan 0.000 0.447 218 C N -0.533 118.546 119.300 -0.369 0.000 2.413 218 C HA -0.174 4.286 4.460 -0.000 0.000 0.277 218 C C 2.882 177.477 174.990 -0.658 0.000 1.228 218 C CA 1.115 59.665 59.018 -0.780 0.000 1.731 218 C CB -1.196 26.067 27.740 -0.794 0.000 2.042 218 C HN 0.495 nan 8.230 nan 0.000 0.468 219 R N 0.636 120.918 120.500 -0.363 0.000 2.112 219 R HA -0.210 4.130 4.340 -0.000 0.000 0.242 219 R C 2.165 178.372 176.300 -0.155 0.000 1.137 219 R CA 2.108 58.083 56.100 -0.209 0.000 0.944 219 R CB -0.435 29.785 30.300 -0.133 0.000 0.857 219 R HN 0.469 nan 8.270 nan 0.000 0.435 220 E N 0.177 120.288 120.200 -0.148 0.000 2.268 220 E HA -0.076 4.274 4.350 -0.000 0.000 0.195 220 E C 1.192 177.749 176.600 -0.070 0.000 0.995 220 E CA 1.287 57.632 56.400 -0.092 0.000 0.836 220 E CB 0.046 29.695 29.700 -0.084 0.000 0.763 220 E HN 0.387 nan 8.360 nan 0.000 0.491 221 A N -0.952 121.804 122.820 -0.106 0.000 2.275 221 A HA 0.453 4.773 4.320 -0.000 0.000 0.212 221 A C 1.589 179.233 177.584 0.099 0.000 1.201 221 A CA 0.716 52.749 52.037 -0.008 0.000 0.843 221 A CB -0.175 18.839 19.000 0.025 0.000 0.873 221 A HN 0.410 nan 8.150 nan 0.000 0.492 222 G N -1.612 107.210 108.800 0.037 0.000 2.159 222 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.170 222 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.170 222 G C -0.095 174.931 174.900 0.211 0.000 1.007 222 G CA -0.002 45.166 45.100 0.113 0.000 0.672 222 G HN 1.454 nan 8.290 nan 0.000 0.507 223 F N -1.488 118.469 119.950 0.013 0.000 2.668 223 F HA 0.872 5.399 4.527 -0.000 0.000 0.309 223 F C -0.405 175.417 175.800 0.037 0.000 1.117 223 F CA -1.599 56.417 58.000 0.027 0.000 0.951 223 F CB 1.045 40.068 39.000 0.039 0.000 1.323 223 F HN 0.693 nan 8.300 nan 0.000 0.451 224 A N 3.157 126.117 122.820 0.234 0.000 2.260 224 A HA 0.755 5.075 4.320 -0.000 0.000 0.314 224 A C -2.597 175.200 177.584 0.355 0.000 1.257 224 A CA -1.727 50.398 52.037 0.147 0.000 0.871 224 A CB -0.138 18.916 19.000 0.090 0.000 1.166 224 A HN 0.598 nan 8.150 nan 0.000 0.522 225 P HA 0.156 nan 4.420 nan 0.000 0.269 225 P C -0.777 176.655 177.300 0.220 0.000 1.215 225 P CA -0.136 63.231 63.100 0.446 0.000 0.780 225 P CB 0.564 32.453 31.700 0.317 0.000 0.898 226 R N 1.077 121.697 120.500 0.201 0.000 2.235 226 R HA 0.332 4.672 4.340 -0.000 0.000 0.338 226 R C -0.529 175.789 176.300 0.030 0.000 1.087 226 R CA -0.675 55.480 56.100 0.092 0.000 0.948 226 R CB 0.316 30.666 30.300 0.084 0.000 1.099 226 R HN 0.260 nan 8.270 nan 0.000 0.483 227 V N 3.452 123.356 119.914 -0.016 0.000 2.353 227 V HA 0.110 4.230 4.120 -0.000 0.000 0.264 227 V C 1.121 177.156 176.094 -0.099 0.000 1.049 227 V CA 0.103 62.362 62.300 -0.068 0.000 0.896 227 V CB 0.881 32.665 31.823 -0.064 0.000 1.025 227 V HN 0.916 nan 8.190 nan 0.000 0.475 228 A N 4.535 127.282 122.820 -0.123 0.000 1.935 228 A HA 0.197 4.517 4.320 -0.000 0.000 0.214 228 A C 0.518 177.792 177.584 -0.516 0.000 1.178 228 A CA 1.149 53.018 52.037 -0.280 0.000 0.640 228 A CB 0.078 18.959 19.000 -0.198 0.000 0.825 228 A HN 0.649 nan 8.150 nan 0.000 0.447 229 Y N -2.367 117.945 120.300 0.021 0.000 2.588 229 Y HA 0.678 5.228 4.550 -0.000 0.000 0.343 229 Y C 0.047 175.911 175.900 -0.060 0.000 1.065 229 Y CA -0.943 57.179 58.100 0.036 0.000 1.038 229 Y CB 1.538 40.116 38.460 0.197 0.000 1.297 229 Y HN 0.073 nan 8.280 nan 0.000 0.467 230 R N 0.346 120.899 120.500 0.088 0.000 2.686 230 R HA 0.740 5.080 4.340 -0.000 0.000 0.283 230 R C -1.447 174.785 176.300 -0.114 0.000 0.978 230 R CA -0.711 55.365 56.100 -0.039 0.000 0.897 230 R CB 2.337 32.619 30.300 -0.029 0.000 1.192 230 R HN 0.735 nan 8.270 nan 0.000 0.457 231 T N 0.390 114.849 114.554 -0.160 0.000 2.956 231 T HA 0.420 4.770 4.350 -0.000 0.000 0.312 231 T C 0.137 174.766 174.700 -0.119 0.000 1.151 231 T CA -0.150 61.840 62.100 -0.183 0.000 1.024 231 T CB 1.706 70.378 68.868 -0.326 0.000 1.140 231 T HN 0.625 nan 8.240 nan 0.000 0.473 232 A N 3.577 126.349 122.820 -0.080 0.000 2.206 232 A HA 0.225 4.545 4.320 -0.000 0.000 0.211 232 A C 0.943 178.519 177.584 -0.014 0.000 1.158 232 A CA 0.343 52.356 52.037 -0.040 0.000 0.761 232 A CB -0.437 18.549 19.000 -0.024 0.000 0.801 232 A HN 0.639 nan 8.150 nan 0.000 0.473 233 N N -0.770 117.902 118.700 -0.045 0.000 2.437 233 N HA 0.300 5.040 4.740 -0.000 0.000 0.259 233 N C 0.205 175.717 175.510 0.002 0.000 0.983 233 N CA -0.791 52.256 53.050 -0.005 0.000 0.937 233 N CB 0.264 38.728 38.487 -0.039 0.000 1.122 233 N HN 0.154 nan 8.380 nan 0.000 0.499 234 F N 3.070 122.985 119.950 -0.058 0.000 2.091 234 F HA -0.208 4.319 4.527 -0.000 0.000 0.299 234 F C 2.038 177.776 175.800 -0.103 0.000 1.103 234 F CA 1.809 59.778 58.000 -0.052 0.000 1.228 234 F CB 0.258 39.254 39.000 -0.007 0.000 0.984 234 F HN 0.618 nan 8.300 nan 0.000 0.477 235 E N -0.378 119.860 120.200 0.063 0.000 2.107 235 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 235 E C 2.064 178.533 176.600 -0.218 0.000 0.982 235 E CA 1.819 58.118 56.400 -0.169 0.000 0.809 235 E CB -0.566 28.855 29.700 -0.465 0.000 0.756 235 E HN 0.365 nan 8.360 nan 0.000 0.459 236 T N 0.417 114.861 114.554 -0.184 0.000 2.665 236 T HA -0.237 4.113 4.350 -0.000 0.000 0.268 236 T C 1.821 176.351 174.700 -0.283 0.000 1.035 236 T CA 1.783 63.745 62.100 -0.231 0.000 1.151 236 T CB -0.623 68.052 68.868 -0.321 0.000 0.862 236 T HN 0.355 nan 8.240 nan 0.000 0.438 237 A N 1.888 124.529 122.820 -0.298 0.000 1.865 237 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 237 A C 2.392 179.878 177.584 -0.163 0.000 1.191 237 A CA 1.726 53.604 52.037 -0.265 0.000 0.623 237 A CB -0.633 18.174 19.000 -0.321 0.000 0.826 237 A HN 0.437 nan 8.150 nan 0.000 0.444 238 R N -0.606 119.763 120.500 -0.219 0.000 2.096 238 R HA -0.170 4.170 4.340 -0.000 0.000 0.240 238 R C 2.488 178.775 176.300 -0.022 0.000 1.139 238 R CA 1.421 57.446 56.100 -0.125 0.000 0.952 238 R CB -0.560 29.662 30.300 -0.130 0.000 0.854 238 R HN 0.541 nan 8.270 nan 0.000 0.436 239 A N 0.732 123.550 122.820 -0.003 0.000 1.902 239 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 239 A C 1.917 179.599 177.584 0.163 0.000 1.181 239 A CA 1.175 53.260 52.037 0.079 0.000 0.623 239 A CB -0.601 18.456 19.000 0.096 0.000 0.818 239 A HN 0.182 nan 8.150 nan 0.000 0.443 240 F N 0.003 119.890 119.950 -0.105 0.000 2.126 240 F HA -0.164 4.363 4.527 -0.000 0.000 0.299 240 F C 2.536 178.302 175.800 -0.056 0.000 1.096 240 F CA 1.311 59.244 58.000 -0.112 0.000 1.255 240 F CB -0.828 38.081 39.000 -0.152 0.000 0.997 240 F HN 0.033 nan 8.300 nan 0.000 0.479 241 V N -0.386 119.609 119.914 0.135 0.000 2.307 241 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 241 V C 2.700 178.833 176.094 0.066 0.000 1.045 241 V CA 1.973 64.325 62.300 0.086 0.000 1.024 241 V CB -1.487 30.364 31.823 0.047 0.000 0.651 241 V HN 0.449 nan 8.190 nan 0.000 0.449 242 G N -0.291 108.538 108.800 0.048 0.000 2.442 242 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.219 242 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.219 242 G C 1.661 176.577 174.900 0.027 0.000 1.141 242 G CA 0.949 46.072 45.100 0.040 0.000 0.763 242 G HN 0.427 nan 8.290 nan 0.000 0.554 243 R N 0.217 120.719 120.500 0.003 0.000 2.307 243 R HA 0.205 4.545 4.340 -0.000 0.000 0.199 243 R C 1.663 177.949 176.300 -0.023 0.000 1.000 243 R CA 0.966 57.045 56.100 -0.035 0.000 1.023 243 R CB -0.325 29.904 30.300 -0.120 0.000 0.908 243 R HN 0.444 nan 8.270 nan 0.000 0.473 244 G N -0.129 108.685 108.800 0.023 0.000 2.149 244 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.235 244 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.235 244 G C 0.389 175.331 174.900 0.070 0.000 1.018 244 G CA 0.316 45.453 45.100 0.061 0.000 0.728 244 G HN 0.337 nan 8.290 nan 0.000 0.508 245 L N -0.395 120.860 121.223 0.053 0.000 2.558 245 L HA 0.480 4.820 4.340 -0.000 0.000 0.225 245 L C 1.570 178.570 176.870 0.218 0.000 1.128 245 L CA 0.904 55.812 54.840 0.112 0.000 0.868 245 L CB -0.054 41.974 42.059 -0.052 0.000 1.006 245 L HN 0.765 nan 8.230 nan 0.000 0.454 246 G N -1.323 107.593 108.800 0.194 0.000 2.323 246 G HA2 0.099 4.059 3.960 -0.000 0.000 0.291 246 G HA3 0.099 4.059 3.960 -0.000 0.000 0.291 246 G C -2.190 172.834 174.900 0.206 0.000 1.278 246 G CA -0.568 44.649 45.100 0.195 0.000 0.860 246 G HN 0.029 nan 8.290 nan 0.000 0.504 247 W N -0.315 121.050 121.300 0.107 0.000 2.576 247 W HA 0.846 5.506 4.660 -0.000 0.000 0.360 247 W C -0.728 175.798 176.519 0.012 0.000 1.109 247 W CA -0.531 56.805 57.345 -0.015 0.000 1.237 247 W CB 1.125 30.497 29.460 -0.148 0.000 1.369 247 W HN 0.874 nan 8.180 nan 0.000 0.609 248 T N 0.898 115.502 114.554 0.083 0.000 2.812 248 T HA 0.574 4.924 4.350 -0.000 0.000 0.294 248 T C -1.838 172.964 174.700 0.170 0.000 1.159 248 T CA -0.656 61.377 62.100 -0.110 0.000 1.008 248 T CB 1.956 70.727 68.868 -0.163 0.000 1.289 248 T HN 0.459 nan 8.240 nan 0.000 0.514 249 L N 2.908 124.171 121.223 0.067 0.000 2.362 249 L HA 0.827 5.167 4.340 -0.000 0.000 0.275 249 L C -1.736 175.163 176.870 0.048 0.000 0.998 249 L CA -0.398 54.529 54.840 0.145 0.000 0.820 249 L CB 1.084 43.263 42.059 0.200 0.000 1.270 249 L HN 0.610 nan 8.230 nan 0.000 0.415 250 L N 5.146 126.408 121.223 0.065 0.000 2.393 250 L HA 0.416 4.756 4.340 -0.000 0.000 0.260 250 L C -0.230 176.720 176.870 0.133 0.000 1.002 250 L CA -0.802 54.080 54.840 0.070 0.000 0.818 250 L CB 2.074 44.130 42.059 -0.006 0.000 1.369 250 L HN 0.495 nan 8.230 nan 0.000 0.412 251 L N 0.447 121.769 121.223 0.166 0.000 2.554 251 L HA 0.258 4.598 4.340 -0.000 0.000 0.225 251 L C 0.317 177.309 176.870 0.203 0.000 1.104 251 L CA 0.839 55.746 54.840 0.112 0.000 0.866 251 L CB -0.324 41.686 42.059 -0.082 0.000 1.047 251 L HN 0.545 nan 8.230 nan 0.000 0.468 252 Q N -0.101 119.892 119.800 0.322 0.000 2.351 252 Q HA 0.461 4.801 4.340 -0.000 0.000 0.273 252 Q C -0.604 175.583 176.000 0.311 0.000 1.077 252 Q CA -0.427 55.526 55.803 0.249 0.000 0.843 252 Q CB 2.654 31.422 28.738 0.050 0.000 1.367 252 Q HN 0.000 nan 8.270 nan 0.000 0.449 253 R N 1.618 122.231 120.500 0.189 0.000 2.467 253 R HA 0.424 4.764 4.340 -0.000 0.000 0.299 253 R C -2.477 173.903 176.300 0.133 0.000 1.120 253 R CA -1.447 54.760 56.100 0.178 0.000 0.940 253 R CB 0.881 31.255 30.300 0.124 0.000 1.161 253 R HN 0.317 nan 8.270 nan 0.000 0.506 254 P HA 0.033 nan 4.420 nan 0.000 0.264 254 P C -0.009 177.346 177.300 0.091 0.000 1.183 254 P CA -0.049 63.121 63.100 0.117 0.000 0.763 254 P CB 0.707 32.502 31.700 0.159 0.000 0.807 255 R N 1.097 121.637 120.500 0.067 0.000 2.152 255 R HA -0.004 4.336 4.340 -0.000 0.000 0.232 255 R C 0.156 176.489 176.300 0.055 0.000 1.117 255 R CA 0.722 56.855 56.100 0.054 0.000 0.981 255 R CB -0.176 30.148 30.300 0.039 0.000 0.870 255 R HN 0.300 nan 8.270 nan 0.000 0.451 256 V N 2.455 122.408 119.914 0.064 0.000 2.370 256 V HA 0.060 4.180 4.120 -0.000 0.000 0.279 256 V C -0.359 175.779 176.094 0.072 0.000 1.029 256 V CA -0.489 61.848 62.300 0.063 0.000 0.870 256 V CB 1.603 33.464 31.823 0.063 0.000 0.984 256 V HN 0.041 nan 8.190 nan 0.000 0.451 257 D N 4.222 124.659 120.400 0.062 0.000 2.934 257 D HA 0.260 4.900 4.640 -0.000 0.000 0.237 257 D C -0.249 176.088 176.300 0.061 0.000 1.158 257 D CA 0.521 54.558 54.000 0.061 0.000 0.971 257 D CB 0.314 41.144 40.800 0.050 0.000 1.123 257 D HN 0.292 nan 8.370 nan 0.000 0.467 258 V N -0.035 119.923 119.914 0.074 0.000 2.971 258 V HA 0.410 4.529 4.120 -0.000 0.000 0.309 258 V C 0.589 176.743 176.094 0.100 0.000 1.130 258 V CA -1.079 61.268 62.300 0.078 0.000 0.964 258 V CB 2.323 34.191 31.823 0.076 0.000 1.029 258 V HN 0.265 nan 8.190 nan 0.000 0.427 259 T N -0.797 113.817 114.554 0.099 0.000 2.862 259 T HA 0.386 4.736 4.350 -0.000 0.000 0.276 259 T C 0.997 175.837 174.700 0.233 0.000 0.974 259 T CA -0.170 61.997 62.100 0.112 0.000 0.966 259 T CB 0.619 69.530 68.868 0.071 0.000 1.072 259 T HN 0.520 nan 8.240 nan 0.000 0.538 260 Y N 0.353 120.689 120.300 0.060 0.000 2.193 260 Y HA -0.188 4.362 4.550 -0.000 0.000 0.285 260 Y C 2.693 178.617 175.900 0.040 0.000 1.166 260 Y CA 1.257 59.388 58.100 0.051 0.000 1.181 260 Y CB -0.104 38.390 38.460 0.057 0.000 0.976 260 Y HN 0.734 nan 8.280 nan 0.000 0.520 261 E N -0.855 119.470 120.200 0.209 0.000 2.478 261 E HA -0.018 4.332 4.350 -0.000 0.000 0.198 261 E C 1.569 178.218 176.600 0.082 0.000 1.046 261 E CA 0.499 56.968 56.400 0.114 0.000 0.870 261 E CB -0.003 29.745 29.700 0.079 0.000 0.818 261 E HN 0.627 nan 8.360 nan 0.000 0.527 262 G N 1.165 110.022 108.800 0.095 0.000 2.141 262 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.231 262 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.231 262 G C 0.119 175.052 174.900 0.056 0.000 0.984 262 G CA -0.181 44.960 45.100 0.069 0.000 0.660 262 G HN 0.129 nan 8.290 nan 0.000 0.525 263 L N 2.111 123.368 121.223 0.057 0.000 2.375 263 L HA 0.474 4.814 4.340 -0.000 0.000 0.271 263 L C -1.302 175.596 176.870 0.047 0.000 1.107 263 L CA -2.151 52.715 54.840 0.044 0.000 0.806 263 L CB 1.159 43.239 42.059 0.036 0.000 1.146 263 L HN -0.009 nan 8.230 nan 0.000 0.447 264 P HA 0.187 nan 4.420 nan 0.000 0.276 264 P C -0.987 176.337 177.300 0.040 0.000 1.244 264 P CA -0.297 62.827 63.100 0.041 0.000 0.801 264 P CB 1.956 33.677 31.700 0.035 0.000 1.006 265 V N 1.807 121.745 119.914 0.040 0.000 2.735 265 V HA 0.247 4.367 4.120 -0.000 0.000 0.310 265 V C -0.249 175.865 176.094 0.032 0.000 1.061 265 V CA -0.882 61.439 62.300 0.036 0.000 0.913 265 V CB 2.534 34.378 31.823 0.036 0.000 1.005 265 V HN 0.222 nan 8.190 nan 0.000 0.428 266 V N 5.827 125.756 119.914 0.025 0.000 2.333 266 V HA 0.391 4.511 4.120 -0.000 0.000 0.274 266 V C -0.214 175.888 176.094 0.014 0.000 1.028 266 V CA -0.467 61.843 62.300 0.017 0.000 0.851 266 V CB 1.592 33.420 31.823 0.008 0.000 1.000 266 V HN 0.571 nan 8.190 nan 0.000 0.456 267 V N 6.086 126.013 119.914 0.022 0.000 2.350 267 V HA 0.436 4.556 4.120 -0.000 0.000 0.276 267 V C 0.115 176.221 176.094 0.020 0.000 1.028 267 V CA -0.695 61.622 62.300 0.028 0.000 0.860 267 V CB 1.321 33.170 31.823 0.045 0.000 0.990 267 V HN 0.765 nan 8.190 nan 0.000 0.453 268 K N 6.483 126.891 120.400 0.013 0.000 2.292 268 K HA 0.548 4.868 4.320 -0.000 0.000 0.257 268 K C -2.576 174.031 176.600 0.012 0.000 0.940 268 K CA -1.762 54.527 56.287 0.003 0.000 0.811 268 K CB 2.564 35.051 32.500 -0.022 0.000 1.120 268 K HN 0.400 nan 8.250 nan 0.000 0.428 269 P HA 0.159 nan 4.420 nan 0.000 0.274 269 P C -0.471 176.834 177.300 0.007 0.000 1.246 269 P CA -0.229 62.882 63.100 0.018 0.000 0.795 269 P CB 0.765 32.476 31.700 0.019 0.000 1.006 270 I N 0.432 121.009 120.570 0.013 0.000 2.365 270 I HA 0.311 4.481 4.170 -0.000 0.000 0.291 270 I C 0.916 177.034 176.117 0.001 0.000 1.004 270 I CA -0.805 60.497 61.300 0.003 0.000 1.311 270 I CB 1.240 39.247 38.000 0.012 0.000 1.401 270 I HN 0.363 nan 8.210 nan 0.000 0.491 271 A N 6.228 129.044 122.820 -0.007 0.000 2.445 271 A HA 0.168 4.488 4.320 -0.000 0.000 0.242 271 A C 0.255 177.839 177.584 0.000 0.000 1.075 271 A CA -0.455 51.579 52.037 -0.004 0.000 0.777 271 A CB 0.128 19.122 19.000 -0.010 0.000 1.013 271 A HN 0.661 nan 8.150 nan 0.000 0.493 272 E N 1.522 121.724 120.200 0.002 0.000 2.481 272 E HA 0.106 4.456 4.350 -0.000 0.000 0.263 272 E C -1.972 174.630 176.600 0.004 0.000 0.992 272 E CA -0.616 55.786 56.400 0.004 0.000 0.938 272 E CB -0.200 29.502 29.700 0.004 0.000 0.933 272 E HN 0.410 nan 8.360 nan 0.000 0.453 273 P HA 0.180 nan 4.420 nan 0.000 0.282 273 P C -0.472 176.832 177.300 0.007 0.000 1.274 273 P CA -0.187 62.916 63.100 0.005 0.000 0.770 273 P CB 0.559 32.261 31.700 0.004 0.000 0.867 274 K N 4.376 124.782 120.400 0.010 0.000 2.401 274 K HA 0.222 4.542 4.320 -0.000 0.000 0.278 274 K C -1.883 174.728 176.600 0.018 0.000 1.018 274 K CA -1.198 55.099 56.287 0.016 0.000 0.981 274 K CB -0.212 32.300 32.500 0.020 0.000 0.933 274 K HN 0.402 nan 8.250 nan 0.000 0.477 275 P HA 0.007 nan 4.420 nan 0.000 0.269 275 P C -0.967 176.365 177.300 0.054 0.000 1.215 275 P CA -0.352 62.766 63.100 0.030 0.000 0.780 275 P CB 0.593 32.312 31.700 0.031 0.000 0.898 276 A N 2.359 125.216 122.820 0.060 0.000 2.531 276 A HA 0.177 4.496 4.320 -0.000 0.000 0.236 276 A C 0.729 178.356 177.584 0.072 0.000 1.062 276 A CA 0.164 52.236 52.037 0.058 0.000 0.760 276 A CB -0.554 18.477 19.000 0.051 0.000 0.995 276 A HN 0.520 nan 8.150 nan 0.000 0.501 277 S N -0.173 115.556 115.700 0.047 0.000 2.566 277 S HA 0.270 4.740 4.470 -0.000 0.000 0.280 277 S C 0.181 174.788 174.600 0.012 0.000 1.343 277 S CA -0.234 57.987 58.200 0.036 0.000 1.036 277 S CB 0.411 63.631 63.200 0.033 0.000 0.866 277 S HN 0.588 nan 8.310 nan 0.000 0.526 278 V N 2.371 122.271 119.914 -0.024 0.000 2.435 278 V HA 0.580 4.700 4.120 -0.000 0.000 0.290 278 V C 0.369 176.482 176.094 0.032 0.000 1.030 278 V CA -0.871 61.391 62.300 -0.064 0.000 0.881 278 V CB 1.240 32.906 31.823 -0.261 0.000 0.983 278 V HN 0.977 nan 8.190 nan 0.000 0.445 279 A N 5.013 127.867 122.820 0.055 0.000 2.363 279 A HA 0.659 4.979 4.320 -0.000 0.000 0.270 279 A C -0.294 177.379 177.584 0.149 0.000 1.121 279 A CA -0.247 51.840 52.037 0.084 0.000 0.800 279 A CB 0.565 19.601 19.000 0.059 0.000 1.052 279 A HN 0.665 nan 8.150 nan 0.000 0.493 280 V N 3.084 123.072 119.914 0.123 0.000 2.472 280 V HA 0.552 4.672 4.120 -0.000 0.000 0.290 280 V C 0.015 176.132 176.094 0.039 0.000 1.037 280 V CA -0.330 62.014 62.300 0.074 0.000 0.908 280 V CB 1.388 33.226 31.823 0.025 0.000 0.985 280 V HN 0.700 nan 8.190 nan 0.000 0.454 281 V N 4.123 124.050 119.914 0.022 0.000 3.007 281 V HA 0.514 4.634 4.120 -0.000 0.000 0.311 281 V C -0.696 175.424 176.094 0.045 0.000 1.120 281 V CA -0.588 61.736 62.300 0.039 0.000 0.980 281 V CB 2.908 34.761 31.823 0.050 0.000 1.033 281 V HN 0.628 nan 8.190 nan 0.000 0.429 282 V N 2.856 122.825 119.914 0.091 0.000 2.439 282 V HA 0.883 5.003 4.120 -0.000 0.000 0.282 282 V C 0.253 176.450 176.094 0.171 0.000 1.039 282 V CA -0.265 62.135 62.300 0.166 0.000 0.913 282 V CB 1.127 33.109 31.823 0.265 0.000 0.983 282 V HN 1.035 nan 8.190 nan 0.000 0.460 283 A N 4.870 127.771 122.820 0.136 0.000 2.414 283 A HA 0.979 5.299 4.320 -0.000 0.000 0.306 283 A C -1.280 176.317 177.584 0.021 0.000 1.054 283 A CA -0.683 51.325 52.037 -0.047 0.000 0.724 283 A CB 1.502 20.515 19.000 0.022 0.000 1.267 283 A HN 1.192 nan 8.150 nan 0.000 0.418 284 W N 0.345 121.500 121.300 -0.242 0.000 3.083 284 W HA 0.637 5.297 4.660 -0.000 0.000 0.333 284 W C -0.574 175.753 176.519 -0.319 0.000 1.217 284 W CA -0.754 56.402 57.345 -0.314 0.000 1.170 284 W CB 0.668 30.027 29.460 -0.168 0.000 1.437 284 W HN 0.843 nan 8.180 nan 0.000 0.557 285 H N 2.880 121.787 119.070 -0.271 0.000 2.803 285 H HA -0.040 4.516 4.556 -0.000 0.000 0.330 285 H C 1.521 176.847 175.328 -0.003 0.000 1.057 285 H CA 1.144 57.059 56.048 -0.221 0.000 1.458 285 H CB 1.590 31.276 29.762 -0.127 0.000 1.470 285 H HN 0.857 nan 8.280 nan 0.000 0.560 286 Q N 3.084 122.640 119.800 -0.407 0.000 2.234 286 Q HA -0.173 4.167 4.340 -0.000 0.000 0.206 286 Q C 0.717 176.629 176.000 -0.146 0.000 0.980 286 Q CA 1.655 57.320 55.803 -0.229 0.000 0.869 286 Q CB 0.020 28.634 28.738 -0.206 0.000 0.912 286 Q HN 0.724 nan 8.270 nan 0.000 0.436 287 E N 0.494 120.521 120.200 -0.290 0.000 2.489 287 E HA 0.201 4.551 4.350 -0.000 0.000 0.193 287 E C -0.170 176.465 176.600 0.057 0.000 1.057 287 E CA -0.023 56.336 56.400 -0.069 0.000 0.866 287 E CB 0.446 30.136 29.700 -0.016 0.000 0.916 287 E HN 0.461 nan 8.360 nan 0.000 0.500 288 A N 0.873 123.757 122.820 0.106 0.000 2.340 288 A HA 0.316 4.636 4.320 -0.000 0.000 0.268 288 A C 0.098 177.722 177.584 0.067 0.000 1.100 288 A CA -0.240 51.865 52.037 0.113 0.000 0.803 288 A CB 0.769 19.860 19.000 0.151 0.000 1.043 288 A HN -0.046 nan 8.150 nan 0.000 0.488 289 T N 2.968 117.532 114.554 0.017 0.000 2.749 289 T HA 0.467 4.817 4.350 -0.000 0.000 0.287 289 T C -0.058 174.598 174.700 -0.072 0.000 0.970 289 T CA -0.017 62.070 62.100 -0.022 0.000 0.980 289 T CB 0.189 69.045 68.868 -0.019 0.000 0.924 289 T HN 0.429 nan 8.240 nan 0.000 0.456 290 L N 3.363 124.503 121.223 -0.139 0.000 2.349 290 L HA 0.353 4.693 4.340 -0.000 0.000 0.275 290 L C 1.300 178.081 176.870 -0.149 0.000 1.115 290 L CA -0.690 54.026 54.840 -0.207 0.000 0.820 290 L CB 0.753 42.587 42.059 -0.374 0.000 1.135 290 L HN 0.724 nan 8.230 nan 0.000 0.445 291 S N 2.138 117.758 115.700 -0.133 0.000 2.598 291 S HA 0.054 4.524 4.470 -0.000 0.000 0.256 291 S C 1.014 175.548 174.600 -0.111 0.000 1.350 291 S CA -0.341 57.797 58.200 -0.104 0.000 0.984 291 S CB 0.814 63.959 63.200 -0.091 0.000 0.930 291 S HN 0.722 nan 8.310 nan 0.000 0.577 292 R N 0.023 120.470 120.500 -0.088 0.000 2.092 292 R HA -0.038 4.302 4.340 -0.000 0.000 0.231 292 R C 2.026 178.267 176.300 -0.098 0.000 1.119 292 R CA 1.660 57.708 56.100 -0.086 0.000 0.970 292 R CB -1.086 29.173 30.300 -0.069 0.000 0.864 292 R HN 0.569 nan 8.270 nan 0.000 0.440 293 V N 0.400 120.261 119.914 -0.089 0.000 2.427 293 V HA -0.063 4.057 4.120 -0.000 0.000 0.248 293 V C 2.052 178.120 176.094 -0.044 0.000 1.051 293 V CA 1.952 64.212 62.300 -0.067 0.000 1.048 293 V CB -0.413 31.390 31.823 -0.033 0.000 0.666 293 V HN 0.526 nan 8.190 nan 0.000 0.456 294 A N 0.070 122.825 122.820 -0.108 0.000 1.930 294 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 294 A C 2.287 179.784 177.584 -0.146 0.000 1.175 294 A CA 1.737 53.681 52.037 -0.155 0.000 0.627 294 A CB -0.545 18.322 19.000 -0.222 0.000 0.815 294 A HN 0.591 nan 8.150 nan 0.000 0.443 295 R N -0.473 119.930 120.500 -0.161 0.000 2.073 295 R HA -0.094 4.246 4.340 -0.000 0.000 0.234 295 R C 2.523 178.784 176.300 -0.064 0.000 1.134 295 R CA 1.252 57.258 56.100 -0.157 0.000 0.952 295 R CB -0.536 29.681 30.300 -0.138 0.000 0.850 295 R HN 0.500 nan 8.270 nan 0.000 0.433 296 A N 0.998 123.794 122.820 -0.040 0.000 1.908 296 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 296 A C 1.997 179.677 177.584 0.159 0.000 1.181 296 A CA 1.340 53.382 52.037 0.008 0.000 0.627 296 A CB -0.703 18.152 19.000 -0.241 0.000 0.818 296 A HN 0.385 nan 8.150 nan 0.000 0.445 297 F N 0.520 120.420 119.950 -0.084 0.000 2.075 297 F HA -0.175 4.352 4.527 -0.000 0.000 0.297 297 F C 2.002 177.727 175.800 -0.125 0.000 1.113 297 F CA 2.004 59.796 58.000 -0.348 0.000 1.218 297 F CB -0.217 38.334 39.000 -0.749 0.000 0.984 297 F HN 0.187 nan 8.300 nan 0.000 0.472 298 I N 0.134 120.718 120.570 0.023 0.000 2.179 298 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 298 I C 2.551 178.646 176.117 -0.037 0.000 1.088 298 I CA 1.323 62.607 61.300 -0.027 0.000 1.357 298 I CB -0.536 37.407 38.000 -0.095 0.000 1.051 298 I HN 0.066 nan 8.210 nan 0.000 0.409 299 R N 0.022 120.523 120.500 0.003 0.000 2.091 299 R HA -0.223 4.117 4.340 -0.000 0.000 0.238 299 R C 2.358 178.696 176.300 0.064 0.000 1.136 299 R CA 1.931 58.054 56.100 0.039 0.000 0.959 299 R CB -0.570 29.769 30.300 0.065 0.000 0.856 299 R HN 0.292 nan 8.270 nan 0.000 0.437 300 F N 1.116 121.054 119.950 -0.019 0.000 2.113 300 F HA -0.163 4.364 4.527 -0.000 0.000 0.297 300 F C 2.119 177.853 175.800 -0.110 0.000 1.103 300 F CA 1.382 59.394 58.000 0.020 0.000 1.248 300 F CB -0.105 39.039 39.000 0.241 0.000 0.999 300 F HN -0.164 nan 8.300 nan 0.000 0.475 301 V N -1.846 117.980 119.914 -0.147 0.000 3.129 301 V HA -0.032 4.088 4.120 -0.000 0.000 0.259 301 V C 1.761 177.743 176.094 -0.186 0.000 1.116 301 V CA 1.593 63.745 62.300 -0.247 0.000 1.127 301 V CB -1.546 30.004 31.823 -0.454 0.000 0.742 301 V HN 0.494 nan 8.190 nan 0.000 0.474 302 T N -1.713 112.761 114.554 -0.133 0.000 3.129 302 T HA 0.557 4.907 4.350 -0.000 0.000 0.251 302 T C 0.848 175.494 174.700 -0.090 0.000 1.117 302 T CA 0.515 62.570 62.100 -0.076 0.000 1.034 302 T CB -0.154 68.706 68.868 -0.014 0.000 0.968 302 T HN 0.885 nan 8.240 nan 0.000 0.526 303 A N 0.000 122.728 122.820 -0.154 0.000 2.254 303 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 303 A CA 0.000 51.946 52.037 -0.152 0.000 0.836 303 A CB 0.000 18.876 19.000 -0.206 0.000 0.831 303 A HN 0.000 nan 8.150 nan 0.000 0.486