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_I 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 0.000 176.036 176.094 -0.096 0.000 1.182 99 V CA 0.000 62.218 62.300 -0.137 0.000 1.235 99 V CB 0.000 31.561 31.823 -0.437 0.000 1.184 100 A N 2.916 125.691 122.820 -0.075 0.000 2.602 100 A HA 1.077 5.397 4.320 0.000 0.000 0.290 100 A C 0.146 177.707 177.584 -0.039 0.000 1.114 100 A CA 0.067 52.074 52.037 -0.051 0.000 0.683 100 A CB 1.753 20.732 19.000 -0.036 0.000 1.281 100 A HN 2.588 nan 8.150 nan 0.000 0.416 101 G N -0.730 108.054 108.800 -0.027 0.000 2.710 101 G HA2 0.129 4.089 3.960 0.000 0.000 0.668 101 G HA3 0.129 4.089 3.960 0.000 0.000 0.668 101 G C -3.111 171.781 174.900 -0.013 0.000 1.320 101 G CA -0.297 44.790 45.100 -0.022 0.000 0.860 101 G HN 1.002 nan 8.290 nan 0.000 0.538 102 P HA 0.517 nan 4.420 nan 0.000 0.275 102 P C -0.447 176.828 177.300 -0.041 0.000 1.227 102 P CA -0.026 63.061 63.100 -0.022 0.000 0.781 102 P CB 1.421 33.103 31.700 -0.030 0.000 0.906 103 I N 1.723 122.262 120.570 -0.053 0.000 2.499 103 I HA 0.534 4.704 4.170 0.000 0.000 0.288 103 I C -0.892 175.130 176.117 -0.158 0.000 1.048 103 I CA -1.130 60.090 61.300 -0.133 0.000 1.062 103 I CB 1.923 39.798 38.000 -0.208 0.000 1.238 103 I HN 0.323 nan 8.210 nan 0.000 0.426 104 A N 7.599 130.315 122.820 -0.175 0.000 2.269 104 A HA 0.637 4.957 4.320 0.000 0.000 0.302 104 A C -0.894 176.542 177.584 -0.246 0.000 1.266 104 A CA -0.358 51.578 52.037 -0.168 0.000 0.894 104 A CB 0.517 19.438 19.000 -0.132 0.000 1.147 104 A HN 0.474 nan 8.150 nan 0.000 0.537 105 V N 2.890 122.664 119.914 -0.233 0.000 2.417 105 V HA 0.693 4.813 4.120 0.000 0.000 0.291 105 V C 0.823 176.813 176.094 -0.174 0.000 1.024 105 V CA -0.049 62.088 62.300 -0.271 0.000 0.861 105 V CB 1.525 33.153 31.823 -0.325 0.000 0.985 105 V HN 1.060 nan 8.190 nan 0.000 0.436 106 G N 2.404 111.089 108.800 -0.192 0.000 2.473 106 G HA2 0.736 4.696 3.960 0.000 0.000 0.321 106 G HA3 0.736 4.696 3.960 0.000 0.000 0.321 106 G C -0.665 174.132 174.900 -0.172 0.000 1.200 106 G CA -0.348 44.623 45.100 -0.215 0.000 0.963 106 G HN 1.219 nan 8.290 nan 0.000 0.483 107 C N -0.842 118.344 119.300 -0.190 0.000 3.311 107 C HA 0.736 5.196 4.460 0.000 0.000 0.325 107 C C -1.253 173.683 174.990 -0.090 0.000 1.352 107 C CA -1.645 57.269 59.018 -0.173 0.000 1.308 107 C CB 0.214 27.937 27.740 -0.029 0.000 1.619 107 C HN 0.641 nan 8.230 nan 0.000 0.469 108 Y N 1.394 121.655 120.300 -0.065 0.000 2.397 108 Y HA 0.325 4.875 4.550 0.000 0.000 0.335 108 Y C -1.356 174.528 175.900 -0.026 0.000 1.213 108 Y CA -1.559 56.516 58.100 -0.041 0.000 1.391 108 Y CB -0.220 38.215 38.460 -0.043 0.000 1.293 108 Y HN 0.506 nan 8.280 nan 0.000 0.557 109 P HA -0.279 nan 4.420 nan 0.000 0.216 109 P C 1.260 178.609 177.300 0.081 0.000 1.157 109 P CA 2.966 66.134 63.100 0.113 0.000 0.880 109 P CB 0.108 31.868 31.700 0.101 0.000 0.791 110 A N -1.253 121.624 122.820 0.095 0.000 2.084 110 A HA -0.167 4.153 4.320 0.000 0.000 0.221 110 A C 1.996 179.500 177.584 -0.134 0.000 1.161 110 A CA 1.507 53.526 52.037 -0.031 0.000 0.653 110 A CB -1.520 17.567 19.000 0.145 0.000 0.802 110 A HN 0.192 nan 8.150 nan 0.000 0.457 111 L N -1.581 119.605 121.223 -0.061 0.000 2.554 111 L HA 0.145 4.485 4.340 0.000 0.000 0.225 111 L C 2.536 179.398 176.870 -0.013 0.000 1.104 111 L CA 0.363 55.147 54.840 -0.094 0.000 0.866 111 L CB -0.299 41.659 42.059 -0.169 0.000 1.047 111 L HN 0.402 nan 8.230 nan 0.000 0.468 112 G N 1.866 110.703 108.800 0.061 0.000 2.446 112 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 112 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 112 G C -0.551 174.376 174.900 0.044 0.000 1.168 112 G CA 0.809 46.010 45.100 0.169 0.000 0.771 112 G HN 0.307 nan 8.290 nan 0.000 0.551 113 P HA 0.072 nan 4.420 nan 0.000 0.251 113 P C 1.436 178.711 177.300 -0.042 0.000 1.223 113 P CA 1.553 64.641 63.100 -0.020 0.000 0.796 113 P CB 0.518 32.215 31.700 -0.006 0.000 1.068 114 T N -3.212 111.302 114.554 -0.066 0.000 3.045 114 T HA 0.212 4.562 4.350 0.000 0.000 0.239 114 T C 1.882 176.564 174.700 -0.030 0.000 1.008 114 T CA 0.318 62.382 62.100 -0.059 0.000 1.143 114 T CB -0.691 68.116 68.868 -0.100 0.000 0.894 114 T HN -0.069 nan 8.240 nan 0.000 0.451 115 I N 0.348 120.901 120.570 -0.028 0.000 3.172 115 I HA 0.200 4.370 4.170 0.000 0.000 0.278 115 I C 2.092 178.215 176.117 0.010 0.000 1.174 115 I CA 0.151 61.447 61.300 -0.007 0.000 1.445 115 I CB 0.116 38.107 38.000 -0.015 0.000 1.175 115 I HN 0.093 nan 8.210 nan 0.000 0.447 116 L N 1.230 122.456 121.223 0.005 0.000 2.093 116 L HA -0.075 4.265 4.340 0.000 0.000 0.208 116 L C -0.108 176.738 176.870 -0.040 0.000 1.085 116 L CA 2.238 57.077 54.840 -0.002 0.000 0.755 116 L CB -2.508 39.538 42.059 -0.022 0.000 0.904 116 L HN 0.167 nan 8.230 nan 0.000 0.435 117 P HA -0.085 nan 4.420 nan 0.000 0.215 117 P C 1.155 178.483 177.300 0.046 0.000 1.157 117 P CA 0.854 63.927 63.100 -0.045 0.000 0.863 117 P CB -0.076 31.593 31.700 -0.052 0.000 0.787 121 Y N 1.772 122.117 120.300 0.075 0.000 2.089 121 Y HA -0.078 4.472 4.550 0.000 0.000 0.282 121 Y C 2.402 178.339 175.900 0.062 0.000 1.139 121 Y CA 2.750 60.879 58.100 0.048 0.000 1.123 121 Y CB -0.111 38.364 38.460 0.025 0.000 0.980 121 Y HN 0.134 nan 8.280 nan 0.000 0.493 122 A N -0.184 122.784 122.820 0.246 0.000 1.948 122 A HA -0.261 4.059 4.320 0.000 0.000 0.220 122 A C 2.193 179.771 177.584 -0.010 0.000 1.177 122 A CA 1.862 54.027 52.037 0.213 0.000 0.636 122 A CB -1.550 17.706 19.000 0.426 0.000 0.815 122 A HN 0.687 nan 8.150 nan 0.000 0.449 123 F N 1.710 121.534 119.950 -0.210 0.000 2.128 123 F HA -0.130 4.397 4.527 0.000 0.000 0.295 123 F C 2.690 178.293 175.800 -0.329 0.000 1.100 123 F CA 2.358 60.000 58.000 -0.597 0.000 1.260 123 F CB -0.665 38.172 39.000 -0.272 0.000 1.009 123 F HN 0.310 nan 8.300 nan 0.000 0.476 124 T N -1.238 113.161 114.554 -0.259 0.000 2.867 124 T HA -0.033 4.317 4.350 0.000 0.000 0.268 124 T C 2.127 176.596 174.700 -0.385 0.000 1.057 124 T CA 0.883 62.794 62.100 -0.317 0.000 1.136 124 T CB -1.037 67.750 68.868 -0.134 0.000 0.874 124 T HN 0.286 nan 8.240 nan 0.000 0.466 125 A N 1.851 124.403 122.820 -0.447 0.000 1.902 125 A HA -0.073 4.247 4.320 0.000 0.000 0.217 125 A C 2.318 179.669 177.584 -0.388 0.000 1.181 125 A CA 1.949 53.730 52.037 -0.426 0.000 0.623 125 A CB -0.874 17.851 19.000 -0.459 0.000 0.818 125 A HN 0.557 nan 8.150 nan 0.000 0.443 126 E N -1.185 118.711 120.200 -0.508 0.000 2.106 126 E HA -0.118 4.232 4.350 0.000 0.000 0.192 126 E C -0.500 175.553 176.600 -0.912 0.000 0.984 126 E CA 0.958 56.927 56.400 -0.718 0.000 0.806 126 E CB -0.187 28.950 29.700 -0.938 0.000 0.750 126 E HN 0.632 nan 8.360 nan 0.000 0.458 127 Y N -0.894 119.077 120.300 -0.548 0.000 2.662 127 Y HA 0.324 4.874 4.550 0.000 0.000 0.358 127 Y C -2.012 173.649 175.900 -0.397 0.000 1.041 127 Y CA -2.578 55.228 58.100 -0.490 0.000 1.184 127 Y CB 1.536 39.570 38.460 -0.711 0.000 1.114 127 Y HN 0.051 nan 8.280 nan 0.000 0.650 128 P HA -0.099 nan 4.420 nan 0.000 0.221 128 P C 1.102 178.346 177.300 -0.094 0.000 1.145 128 P CA 1.426 64.442 63.100 -0.142 0.000 0.795 128 P CB 0.345 31.972 31.700 -0.121 0.000 0.775 129 R N -1.186 119.270 120.500 -0.073 0.000 2.312 129 R HA 0.322 4.663 4.340 0.000 0.000 0.205 129 R C 0.814 177.084 176.300 -0.050 0.000 0.904 129 R CA -0.176 55.893 56.100 -0.051 0.000 1.052 129 R CB 0.133 30.410 30.300 -0.038 0.000 1.014 129 R HN 0.117 nan 8.270 nan 0.000 0.503 130 A N 0.951 123.726 122.820 -0.074 0.000 2.351 130 A HA 0.286 4.606 4.320 0.000 0.000 0.257 130 A C -0.128 177.461 177.584 0.008 0.000 1.087 130 A CA -0.068 51.947 52.037 -0.038 0.000 0.798 130 A CB 1.031 19.990 19.000 -0.069 0.000 1.033 130 A HN 0.072 nan 8.150 nan 0.000 0.488 131 S N 1.246 116.972 115.700 0.044 0.000 2.653 131 S HA 0.398 4.868 4.470 0.000 0.000 0.272 131 S C -0.702 173.932 174.600 0.057 0.000 1.221 131 S CA -0.453 57.770 58.200 0.038 0.000 1.149 131 S CB 0.365 63.572 63.200 0.011 0.000 1.029 131 S HN 1.621 nan 8.310 nan 0.000 0.481 132 V N 4.735 124.700 119.914 0.085 0.000 2.461 132 V HA 0.509 4.629 4.120 0.000 0.000 0.275 132 V C 0.116 176.246 176.094 0.060 0.000 1.047 132 V CA -0.223 62.117 62.300 0.067 0.000 0.955 132 V CB 1.167 33.041 31.823 0.086 0.000 0.988 132 V HN 0.915 nan 8.190 nan 0.000 0.471 133 E N 6.598 126.812 120.200 0.024 0.000 1.993 133 E HA 0.240 4.590 4.350 0.000 0.000 0.271 133 E C -1.143 175.485 176.600 0.047 0.000 1.008 133 E CA -0.624 55.793 56.400 0.029 0.000 0.814 133 E CB 0.672 30.361 29.700 -0.020 0.000 1.098 133 E HN 0.773 nan 8.360 nan 0.000 0.407 134 F N 4.652 124.572 119.950 -0.050 0.000 2.404 134 F HA 0.434 4.961 4.527 0.000 0.000 0.345 134 F C -0.355 175.422 175.800 -0.038 0.000 1.110 134 F CA -0.624 57.345 58.000 -0.051 0.000 1.130 134 F CB 0.712 39.701 39.000 -0.019 0.000 1.129 134 F HN 0.261 nan 8.300 nan 0.000 0.500 135 R N 6.140 126.098 120.500 -0.903 0.000 2.512 135 R HA 0.124 4.464 4.340 0.000 0.000 0.291 135 R C -1.231 174.589 176.300 -0.799 0.000 1.097 135 R CA -0.525 55.165 56.100 -0.684 0.000 0.940 135 R CB 1.797 31.907 30.300 -0.317 0.000 1.198 135 R HN 0.922 nan 8.270 nan 0.000 0.429 136 E N 3.221 122.991 120.200 -0.716 0.000 2.277 136 E HA 0.422 4.772 4.350 0.000 0.000 0.274 136 E C -1.013 175.501 176.600 -0.143 0.000 1.022 136 E CA -0.486 55.696 56.400 -0.365 0.000 0.853 136 E CB 1.878 31.456 29.700 -0.204 0.000 1.086 136 E HN 0.332 nan 8.360 nan 0.000 0.397 137 D N 0.969 121.352 120.400 -0.029 0.000 2.671 137 D HA 0.147 4.787 4.640 0.000 0.000 0.273 137 D C -0.928 175.445 176.300 0.122 0.000 1.264 137 D CA -0.269 53.747 54.000 0.027 0.000 0.788 137 D CB 2.071 42.873 40.800 0.003 0.000 1.324 137 D HN 0.618 nan 8.370 nan 0.000 0.424 138 T N -1.375 113.227 114.554 0.079 0.000 2.802 138 T HA 0.087 4.437 4.350 0.000 0.000 0.305 138 T C 1.328 176.082 174.700 0.090 0.000 1.053 138 T CA 0.098 62.226 62.100 0.047 0.000 1.058 138 T CB 1.162 70.037 68.868 0.011 0.000 0.988 138 T HN 0.478 nan 8.240 nan 0.000 0.539 139 Q N 1.196 120.964 119.800 -0.054 0.000 2.012 139 Q HA -0.309 4.031 4.340 0.000 0.000 0.211 139 Q C 1.889 177.975 176.000 0.142 0.000 1.009 139 Q CA 2.584 58.386 55.803 -0.001 0.000 0.866 139 Q CB -0.326 28.329 28.738 -0.139 0.000 0.945 139 Q HN 0.799 nan 8.270 nan 0.000 0.414 140 N N -0.050 118.692 118.700 0.069 0.000 2.120 140 N HA -0.120 4.620 4.740 0.000 0.000 0.188 140 N C 1.756 177.326 175.510 0.100 0.000 1.024 140 N CA 1.422 54.519 53.050 0.077 0.000 0.852 140 N CB -0.273 38.237 38.487 0.037 0.000 1.003 140 N HN 0.257 nan 8.380 nan 0.000 0.424 141 R N 0.378 120.928 120.500 0.084 0.000 2.075 141 R HA 0.034 4.374 4.340 0.000 0.000 0.232 141 R C 2.253 178.609 176.300 0.093 0.000 1.126 141 R CA 0.559 56.701 56.100 0.071 0.000 0.963 141 R CB -0.485 29.841 30.300 0.043 0.000 0.858 141 R HN 0.211 nan 8.270 nan 0.000 0.435 142 L N 1.051 122.356 121.223 0.137 0.000 2.012 142 L HA -0.235 4.105 4.340 0.000 0.000 0.210 142 L C 2.697 179.685 176.870 0.196 0.000 1.073 142 L CA 1.586 56.511 54.840 0.143 0.000 0.748 142 L CB -0.245 41.935 42.059 0.201 0.000 0.891 142 L HN 0.086 nan 8.230 nan 0.000 0.431 143 R N -0.770 119.924 120.500 0.324 0.000 2.094 143 R HA -0.213 4.127 4.340 0.000 0.000 0.239 143 R C 2.092 178.580 176.300 0.315 0.000 1.137 143 R CA 2.494 58.873 56.100 0.465 0.000 0.943 143 R CB -0.699 29.806 30.300 0.343 0.000 0.850 143 R HN 0.372 nan 8.270 nan 0.000 0.433 144 T N 0.845 115.510 114.554 0.185 0.000 2.685 144 T HA -0.231 4.119 4.350 0.000 0.000 0.268 144 T C 1.810 176.559 174.700 0.082 0.000 1.034 144 T CA 1.966 64.137 62.100 0.119 0.000 1.149 144 T CB -0.200 68.713 68.868 0.075 0.000 0.860 144 T HN 0.469 nan 8.240 nan 0.000 0.449 145 Q N -0.206 119.629 119.800 0.058 0.000 2.083 145 Q HA 0.057 4.397 4.340 0.000 0.000 0.198 145 Q C 2.334 178.320 176.000 -0.023 0.000 0.969 145 Q CA 0.882 56.687 55.803 0.004 0.000 0.838 145 Q CB -0.250 28.477 28.738 -0.018 0.000 0.900 145 Q HN 0.314 nan 8.270 nan 0.000 0.436 146 L N 1.042 122.250 121.223 -0.025 0.000 2.093 146 L HA -0.160 4.180 4.340 0.000 0.000 0.208 146 L C 2.034 178.887 176.870 -0.028 0.000 1.085 146 L CA 1.613 56.384 54.840 -0.115 0.000 0.755 146 L CB -0.161 41.676 42.059 -0.369 0.000 0.904 146 L HN 0.121 nan 8.230 nan 0.000 0.435 147 E N -0.471 119.803 120.200 0.124 0.000 2.110 147 E HA -0.143 4.207 4.350 0.000 0.000 0.193 147 E C 1.938 178.506 176.600 -0.053 0.000 0.988 147 E CA 1.265 57.730 56.400 0.108 0.000 0.804 147 E CB -0.433 29.401 29.700 0.225 0.000 0.745 147 E HN 0.611 nan 8.360 nan 0.000 0.458 148 G N -0.327 108.459 108.800 -0.023 0.000 2.985 148 G HA2 0.141 4.101 3.960 0.000 0.000 0.209 148 G HA3 0.141 4.101 3.960 0.000 0.000 0.209 148 G C 1.104 175.964 174.900 -0.066 0.000 1.165 148 G CA 0.419 45.493 45.100 -0.042 0.000 0.776 148 G HN 0.394 nan 8.290 nan 0.000 0.541 149 G N 0.736 109.485 108.800 -0.084 0.000 2.143 149 G HA2 -0.295 3.666 3.960 0.000 0.000 0.249 149 G HA3 -0.295 3.666 3.960 0.000 0.000 0.249 149 G C 0.980 175.835 174.900 -0.074 0.000 0.981 149 G CA 0.657 45.705 45.100 -0.087 0.000 0.665 149 G HN 0.638 nan 8.290 nan 0.000 0.528 150 E N -0.604 119.556 120.200 -0.066 0.000 2.358 150 E HA 0.198 4.548 4.350 0.000 0.000 0.195 150 E C 1.070 177.617 176.600 -0.087 0.000 1.010 150 E CA 0.260 56.621 56.400 -0.066 0.000 0.856 150 E CB 0.320 29.990 29.700 -0.051 0.000 0.795 150 E HN 0.569 nan 8.360 nan 0.000 0.504 151 L N 1.554 122.714 121.223 -0.103 0.000 2.334 151 L HA 0.246 4.586 4.340 0.000 0.000 0.273 151 L C 0.512 177.296 176.870 -0.143 0.000 1.013 151 L CA -0.781 53.977 54.840 -0.137 0.000 0.816 151 L CB 1.811 43.777 42.059 -0.156 0.000 1.278 151 L HN -0.185 nan 8.230 nan 0.000 0.431 152 D N 0.781 121.081 120.400 -0.166 0.000 2.216 152 D HA 0.048 4.688 4.640 0.000 0.000 0.208 152 D C 0.215 176.425 176.300 -0.149 0.000 0.960 152 D CA 1.166 55.072 54.000 -0.158 0.000 0.861 152 D CB 0.793 41.480 40.800 -0.189 0.000 0.985 152 D HN 0.289 nan 8.370 nan 0.000 0.493 153 V N -2.883 116.911 119.914 -0.200 0.000 3.120 153 V HA 0.865 4.985 4.120 0.000 0.000 0.303 153 V C -1.376 174.610 176.094 -0.181 0.000 1.238 153 V CA -1.238 60.977 62.300 -0.140 0.000 1.008 153 V CB 1.865 33.609 31.823 -0.132 0.000 1.064 153 V HN 0.034 nan 8.190 nan 0.000 0.434 154 A N 3.487 126.225 122.820 -0.137 0.000 2.454 154 A HA 0.963 5.283 4.320 0.000 0.000 0.302 154 A C -1.155 176.380 177.584 -0.082 0.000 1.079 154 A CA -0.728 51.214 52.037 -0.159 0.000 0.731 154 A CB 1.844 20.696 19.000 -0.245 0.000 1.299 154 A HN 0.954 nan 8.150 nan 0.000 0.413 155 I N 2.732 123.230 120.570 -0.119 0.000 2.390 155 I HA 0.504 4.674 4.170 0.000 0.000 0.283 155 I C -0.217 175.715 176.117 -0.309 0.000 1.016 155 I CA -0.364 60.871 61.300 -0.108 0.000 1.151 155 I CB 0.449 38.435 38.000 -0.023 0.000 1.293 155 I HN 0.617 nan 8.210 nan 0.000 0.458 156 V N 3.489 123.216 119.914 -0.312 0.000 3.206 156 V HA 0.579 4.699 4.120 0.000 0.000 0.305 156 V C -1.015 174.951 176.094 -0.212 0.000 1.257 156 V CA -1.040 60.935 62.300 -0.542 0.000 1.057 156 V CB 1.999 33.515 31.823 -0.510 0.000 1.075 156 V HN 0.380 nan 8.190 nan 0.000 0.443 157 Y N 0.313 120.681 120.300 0.113 0.000 2.397 157 Y HA 0.434 4.984 4.550 0.000 0.000 0.335 157 Y C 0.779 176.747 175.900 0.113 0.000 1.213 157 Y CA 0.034 58.212 58.100 0.129 0.000 1.391 157 Y CB 0.392 38.952 38.460 0.166 0.000 1.293 157 Y HN 0.857 nan 8.280 nan 0.000 0.557 158 D N 3.553 124.091 120.400 0.230 0.000 2.619 158 D HA 0.232 4.872 4.640 0.000 0.000 0.224 158 D C -1.327 175.037 176.300 0.107 0.000 1.133 158 D CA 0.190 54.271 54.000 0.134 0.000 1.017 158 D CB -0.818 40.035 40.800 0.088 0.000 1.077 158 D HN 0.426 nan 8.370 nan 0.000 0.503 159 L N 2.483 123.786 121.223 0.132 0.000 2.404 159 L HA 0.298 4.638 4.340 0.000 0.000 0.272 159 L C -0.119 176.779 176.870 0.047 0.000 0.980 159 L CA -0.771 54.116 54.840 0.078 0.000 0.836 159 L CB 1.785 43.890 42.059 0.077 0.000 1.238 159 L HN 0.087 nan 8.230 nan 0.000 0.408 160 D N 2.021 122.419 120.400 -0.005 0.000 2.870 160 D HA -0.161 4.479 4.640 0.000 0.000 0.228 160 D C -0.115 176.110 176.300 -0.126 0.000 1.147 160 D CA 0.782 54.752 54.000 -0.051 0.000 0.757 160 D CB -0.829 39.950 40.800 -0.034 0.000 1.091 160 D HN 0.332 nan 8.370 nan 0.000 0.429 161 L N 0.405 121.533 121.223 -0.158 0.000 2.436 161 L HA 0.187 4.527 4.340 0.000 0.000 0.265 161 L C 1.435 178.035 176.870 -0.449 0.000 1.168 161 L CA -0.079 54.544 54.840 -0.361 0.000 0.815 161 L CB 1.152 43.078 42.059 -0.222 0.000 1.109 161 L HN 0.002 nan 8.230 nan 0.000 0.462 162 S N 2.608 117.838 115.700 -0.783 0.000 2.560 162 S HA 0.124 4.594 4.470 0.000 0.000 0.284 162 S C -1.206 173.139 174.600 -0.426 0.000 1.327 162 S CA -1.056 56.769 58.200 -0.624 0.000 1.055 162 S CB 0.751 63.423 63.200 -0.880 0.000 0.868 162 S HN 0.491 nan 8.310 nan 0.000 0.506 163 P HA -0.013 nan 4.420 nan 0.000 0.229 163 P C 0.502 177.727 177.300 -0.125 0.000 1.160 163 P CA 0.806 63.817 63.100 -0.148 0.000 0.777 163 P CB 0.022 31.659 31.700 -0.105 0.000 0.814 164 E N -1.355 118.757 120.200 -0.147 0.000 2.472 164 E HA -0.089 4.261 4.350 0.000 0.000 0.200 164 E C -0.145 176.405 176.600 -0.083 0.000 1.046 164 E CA 0.306 56.629 56.400 -0.129 0.000 0.871 164 E CB -0.104 29.489 29.700 -0.178 0.000 0.806 164 E HN 0.332 nan 8.360 nan 0.000 0.533 165 W N 2.291 123.372 121.300 -0.366 0.000 2.361 165 W HA 0.231 4.891 4.660 0.000 0.000 0.309 165 W C 0.366 176.624 176.519 -0.435 0.000 1.122 165 W CA -1.246 55.865 57.345 -0.390 0.000 1.208 165 W CB 0.446 29.745 29.460 -0.269 0.000 1.246 165 W HN -0.117 nan 8.180 nan 0.000 0.490 166 Q N 2.166 121.659 119.800 -0.512 0.000 2.314 166 Q HA 0.421 4.761 4.340 0.000 0.000 0.258 166 Q C 0.359 175.847 176.000 -0.853 0.000 0.954 166 Q CA 0.156 55.475 55.803 -0.806 0.000 0.890 166 Q CB 1.020 28.909 28.738 -1.416 0.000 1.210 166 Q HN 0.483 nan 8.270 nan 0.000 0.410 167 T N -2.050 112.214 114.554 -0.484 0.000 2.909 167 T HA 0.664 5.014 4.350 0.000 0.000 0.299 167 T C -0.642 174.011 174.700 -0.079 0.000 1.073 167 T CA -0.759 61.212 62.100 -0.215 0.000 0.999 167 T CB 1.527 70.364 68.868 -0.052 0.000 1.098 167 T HN 0.284 nan 8.240 nan 0.000 0.477 168 V N 2.740 122.694 119.914 0.067 0.000 2.577 168 V HA 0.498 4.619 4.120 0.000 0.000 0.303 168 V C -2.647 173.498 176.094 0.084 0.000 1.042 168 V CA -2.218 60.145 62.300 0.105 0.000 0.872 168 V CB 2.021 33.961 31.823 0.195 0.000 0.998 168 V HN 0.795 nan 8.190 nan 0.000 0.423 169 P HA 0.216 nan 4.420 nan 0.000 0.267 169 P C -0.642 176.684 177.300 0.044 0.000 1.205 169 P CA -0.085 63.044 63.100 0.050 0.000 0.765 169 P CB 0.508 32.233 31.700 0.040 0.000 0.828 173 R N 2.900 123.439 120.500 0.066 0.000 2.599 173 R HA 0.491 4.831 4.340 0.000 0.000 0.295 173 R C -0.593 175.737 176.300 0.051 0.000 0.963 173 R CA -0.863 55.277 56.100 0.067 0.000 0.883 173 R CB 1.534 31.890 30.300 0.094 0.000 1.171 173 R HN 0.642 nan 8.270 nan 0.000 0.450 174 E N 3.595 123.828 120.200 0.056 0.000 2.229 174 E HA 0.294 4.644 4.350 0.000 0.000 0.283 174 E C -1.869 174.774 176.600 0.072 0.000 1.030 174 E CA -1.872 54.563 56.400 0.059 0.000 0.836 174 E CB 0.497 30.229 29.700 0.053 0.000 1.068 174 E HN 0.245 nan 8.360 nan 0.000 0.401 178 V N 5.345 125.307 119.914 0.079 0.000 2.487 178 V HA 0.704 4.824 4.120 0.000 0.000 0.298 178 V C -0.922 175.184 176.094 0.020 0.000 1.028 178 V CA -0.556 61.761 62.300 0.030 0.000 0.860 178 V CB 1.683 33.508 31.823 0.004 0.000 0.991 178 V HN 0.572 nan 8.190 nan 0.000 0.427 179 L N 2.964 124.173 121.223 -0.023 0.000 2.333 179 L HA 0.846 5.186 4.340 0.000 0.000 0.263 179 L C 0.703 177.585 176.870 0.020 0.000 1.014 179 L CA -0.115 54.688 54.840 -0.062 0.000 0.820 179 L CB 1.824 43.789 42.059 -0.157 0.000 1.352 179 L HN 0.737 nan 8.230 nan 0.000 0.421 180 G N -0.136 108.709 108.800 0.076 0.000 2.476 180 G HA2 0.457 4.417 3.960 0.000 0.000 0.269 180 G HA3 0.457 4.417 3.960 0.000 0.000 0.269 180 G C 0.707 175.660 174.900 0.088 0.000 1.195 180 G CA 0.173 45.325 45.100 0.086 0.000 0.843 180 G HN 0.865 nan 8.290 nan 0.000 0.545 181 A N 0.538 123.396 122.820 0.062 0.000 2.070 181 A HA -0.003 4.317 4.320 0.000 0.000 0.220 181 A C 1.781 179.400 177.584 0.058 0.000 1.159 181 A CA 1.521 53.589 52.037 0.051 0.000 0.656 181 A CB -0.158 18.865 19.000 0.038 0.000 0.800 181 A HN 0.710 nan 8.150 nan 0.000 0.453 182 E N -1.252 118.987 120.200 0.065 0.000 2.465 182 E HA 0.069 4.419 4.350 0.000 0.000 0.191 182 E C 0.045 176.685 176.600 0.066 0.000 1.053 182 E CA -0.351 56.081 56.400 0.052 0.000 0.869 182 E CB -0.051 29.669 29.700 0.032 0.000 0.977 182 E HN 0.809 nan 8.360 nan 0.000 0.483 183 H N 0.812 119.887 119.070 0.008 0.000 2.707 183 H HA 0.022 4.578 4.556 0.000 0.000 0.359 183 H C -1.609 173.701 175.328 -0.029 0.000 1.113 183 H CA -1.396 54.651 56.048 -0.002 0.000 1.422 183 H CB 1.078 30.835 29.762 -0.009 0.000 1.443 183 H HN -0.176 nan 8.280 nan 0.000 0.591 184 P HA -0.160 nan 4.420 nan 0.000 0.220 184 P C 0.440 177.753 177.300 0.022 0.000 1.144 184 P CA 1.009 64.051 63.100 -0.096 0.000 0.800 184 P CB 0.262 31.887 31.700 -0.125 0.000 0.772 185 L N -2.262 119.079 121.223 0.197 0.000 2.640 185 L HA 0.285 4.625 4.340 0.000 0.000 0.230 185 L C 1.978 178.867 176.870 0.031 0.000 1.123 185 L CA 0.148 55.023 54.840 0.058 0.000 0.900 185 L CB -1.237 40.789 42.059 -0.054 0.000 1.146 185 L HN -0.148 nan 8.230 nan 0.000 0.484 186 A N -0.370 122.496 122.820 0.076 0.000 2.066 186 A HA 0.058 4.378 4.320 0.000 0.000 0.218 186 A C 2.309 179.903 177.584 0.018 0.000 1.157 186 A CA 1.366 53.423 52.037 0.035 0.000 0.670 186 A CB -0.706 18.333 19.000 0.064 0.000 0.804 186 A HN 0.394 nan 8.150 nan 0.000 0.453 187 G N -0.481 108.330 108.800 0.019 0.000 2.394 187 G HA2 0.094 4.054 3.960 0.000 0.000 0.215 187 G HA3 0.094 4.054 3.960 0.000 0.000 0.215 187 G C 0.713 175.613 174.900 0.001 0.000 1.165 187 G CA 0.570 45.675 45.100 0.009 0.000 0.784 187 G HN 0.281 nan 8.290 nan 0.000 0.535 188 V N 2.376 122.287 119.914 -0.005 0.000 2.899 188 V HA -0.165 3.955 4.120 0.000 0.000 0.293 188 V C 1.711 177.797 176.094 -0.012 0.000 1.114 188 V CA 1.278 63.570 62.300 -0.013 0.000 1.270 188 V CB 0.156 31.963 31.823 -0.027 0.000 0.814 188 V HN 0.618 nan 8.190 nan 0.000 0.457 189 D N 4.835 125.230 120.400 -0.009 0.000 2.078 189 D HA -0.030 4.610 4.640 0.000 0.000 0.193 189 D C 1.413 177.708 176.300 -0.008 0.000 0.990 189 D CA 1.726 55.722 54.000 -0.006 0.000 0.827 189 D CB -0.115 40.683 40.800 -0.004 0.000 0.975 189 D HN 0.632 nan 8.370 nan 0.000 0.451 190 G N -0.419 108.375 108.800 -0.011 0.000 2.624 190 G HA2 0.365 4.325 3.960 0.000 0.000 0.217 190 G HA3 0.365 4.325 3.960 0.000 0.000 0.217 190 G C -2.170 172.722 174.900 -0.014 0.000 1.506 190 G CA -0.460 44.634 45.100 -0.010 0.000 1.072 190 G HN 0.215 nan 8.290 nan 0.000 0.568 191 P HA 0.181 nan 4.420 nan 0.000 0.270 191 P C -0.450 176.831 177.300 -0.031 0.000 1.227 191 P CA -0.149 62.941 63.100 -0.017 0.000 0.788 191 P CB 1.055 32.749 31.700 -0.009 0.000 0.926 192 V N 2.104 121.992 119.914 -0.044 0.000 2.472 192 V HA 0.319 4.439 4.120 0.000 0.000 0.290 192 V C 0.401 176.455 176.094 -0.066 0.000 1.037 192 V CA -1.112 61.145 62.300 -0.072 0.000 0.908 192 V CB 0.945 32.699 31.823 -0.115 0.000 0.985 192 V HN 0.445 nan 8.190 nan 0.000 0.454 193 R N 5.141 125.599 120.500 -0.070 0.000 2.351 193 R HA 0.209 4.549 4.340 0.000 0.000 0.318 193 R C 1.015 177.261 176.300 -0.090 0.000 1.055 193 R CA -0.075 55.989 56.100 -0.059 0.000 0.968 193 R CB 0.414 30.683 30.300 -0.052 0.000 0.974 193 R HN 0.971 nan 8.270 nan 0.000 0.439 194 L N 3.945 125.141 121.223 -0.046 0.000 2.042 194 L HA -0.199 4.141 4.340 0.000 0.000 0.210 194 L C 2.066 178.910 176.870 -0.042 0.000 1.076 194 L CA 1.819 56.636 54.840 -0.039 0.000 0.749 194 L CB -0.389 41.734 42.059 0.106 0.000 0.893 194 L HN 0.887 nan 8.230 nan 0.000 0.432 195 A N -0.596 122.243 122.820 0.032 0.000 2.084 195 A HA -0.260 4.060 4.320 0.000 0.000 0.221 195 A C 1.677 179.102 177.584 -0.264 0.000 1.161 195 A CA 1.981 53.980 52.037 -0.064 0.000 0.653 195 A CB -0.506 18.514 19.000 0.034 0.000 0.802 195 A HN 0.440 nan 8.150 nan 0.000 0.457 196 D N -0.497 119.780 120.400 -0.205 0.000 2.312 196 D HA -0.009 4.631 4.640 0.000 0.000 0.211 196 D C 1.340 177.507 176.300 -0.221 0.000 0.964 196 D CA 0.697 54.589 54.000 -0.179 0.000 0.877 196 D CB -0.103 40.622 40.800 -0.126 0.000 0.924 196 D HN 0.485 nan 8.370 nan 0.000 0.515 197 L N -0.042 120.913 121.223 -0.447 0.000 2.592 197 L HA 0.218 4.558 4.340 0.000 0.000 0.227 197 L C 2.177 178.777 176.870 -0.450 0.000 1.127 197 L CA -0.062 54.451 54.840 -0.546 0.000 0.884 197 L CB 0.020 41.214 42.059 -1.441 0.000 1.065 197 L HN -0.102 nan 8.230 nan 0.000 0.457 198 A N 0.237 122.601 122.820 -0.760 0.000 1.978 198 A HA -0.225 4.095 4.320 0.000 0.000 0.220 198 A C 2.112 179.537 177.584 -0.265 0.000 1.170 198 A CA 1.799 53.240 52.037 -0.994 0.000 0.636 198 A CB -0.188 18.220 19.000 -0.987 0.000 0.810 198 A HN 0.376 nan 8.150 nan 0.000 0.448 199 E N -0.755 119.335 120.200 -0.184 0.000 2.474 199 E HA 0.073 4.423 4.350 0.000 0.000 0.195 199 E C -0.125 176.400 176.600 -0.125 0.000 1.039 199 E CA -0.150 56.168 56.400 -0.136 0.000 0.881 199 E CB 0.066 29.650 29.700 -0.193 0.000 0.970 199 E HN 0.659 nan 8.360 nan 0.000 0.486 200 H N 0.856 119.996 119.070 0.117 0.000 2.525 200 H HA 0.172 4.728 4.556 0.000 0.000 0.339 200 H C -1.946 173.638 175.328 0.425 0.000 1.109 200 H CA -1.981 54.223 56.048 0.261 0.000 1.352 200 H CB 0.733 30.685 29.762 0.316 0.000 1.461 200 H HN 0.104 nan 8.280 nan 0.000 0.533 204 L N 5.636 126.769 121.223 -0.151 0.000 2.275 204 L HA 0.707 5.047 4.340 0.000 0.000 0.288 204 L C -0.459 176.337 176.870 -0.122 0.000 1.046 204 L CA -0.319 54.429 54.840 -0.154 0.000 0.805 204 L CB 1.376 43.364 42.059 -0.120 0.000 1.193 204 L HN 0.693 nan 8.230 nan 0.000 0.426 205 L N 5.237 126.387 121.223 -0.121 0.000 2.342 205 L HA 0.310 4.650 4.340 0.000 0.000 0.285 205 L C -0.434 176.405 176.870 -0.052 0.000 1.095 205 L CA 0.360 55.145 54.840 -0.092 0.000 0.843 205 L CB 0.084 42.096 42.059 -0.078 0.000 1.201 205 L HN 0.657 nan 8.230 nan 0.000 0.445 206 D N 5.195 125.565 120.400 -0.050 0.000 2.524 206 D HA 0.481 5.121 4.640 0.000 0.000 0.222 206 D C -0.756 175.528 176.300 -0.025 0.000 1.142 206 D CA 0.000 53.978 54.000 -0.038 0.000 0.973 206 D CB 0.508 41.284 40.800 -0.040 0.000 1.025 206 D HN 0.626 nan 8.370 nan 0.000 0.519 207 A N 4.076 126.887 122.820 -0.015 0.000 2.815 207 A HA 0.487 4.807 4.320 0.000 0.000 0.318 207 A C -2.620 174.935 177.584 -0.049 0.000 1.186 207 A CA -1.321 50.708 52.037 -0.014 0.000 0.754 207 A CB 0.761 19.784 19.000 0.038 0.000 1.151 207 A HN 0.262 nan 8.150 nan 0.000 0.452 208 P HA 0.065 nan 4.420 nan 0.000 0.264 208 P C -1.930 175.231 177.300 -0.233 0.000 1.179 208 P CA -0.480 62.554 63.100 -0.109 0.000 0.763 208 P CB 0.588 32.230 31.700 -0.096 0.000 0.806 209 P HA 0.043 nan 4.420 nan 0.000 0.255 209 P C 0.982 178.265 177.300 -0.029 0.000 1.248 209 P CA 0.535 63.593 63.100 -0.070 0.000 0.807 209 P CB 0.122 31.816 31.700 -0.009 0.000 1.150 210 S N 0.118 115.793 115.700 -0.041 0.000 2.387 210 S HA -0.143 4.327 4.470 0.000 0.000 0.230 210 S C 1.761 176.373 174.600 0.020 0.000 1.035 210 S CA 2.158 60.348 58.200 -0.017 0.000 1.014 210 S CB -1.165 62.038 63.200 0.004 0.000 0.836 210 S HN 0.346 nan 8.310 nan 0.000 0.466 211 T N 2.636 117.185 114.554 -0.008 0.000 2.643 211 T HA -0.087 4.263 4.350 0.000 0.000 0.264 211 T C 1.715 176.402 174.700 -0.022 0.000 1.045 211 T CA 1.359 63.446 62.100 -0.021 0.000 1.155 211 T CB -0.536 68.312 68.868 -0.032 0.000 0.863 211 T HN 0.288 nan 8.240 nan 0.000 0.420 212 N N 0.519 119.209 118.700 -0.015 0.000 2.166 212 N HA -0.114 4.626 4.740 0.000 0.000 0.186 212 N C 1.698 177.194 175.510 -0.022 0.000 1.019 212 N CA 0.901 53.938 53.050 -0.023 0.000 0.856 212 N CB -0.691 37.786 38.487 -0.016 0.000 0.993 212 N HN 0.540 nan 8.380 nan 0.000 0.426 213 H N 0.711 119.741 119.070 -0.067 0.000 2.319 213 H HA -0.032 4.524 4.556 0.000 0.000 0.297 213 H C 0.706 175.996 175.328 -0.064 0.000 1.097 213 H CA 1.377 57.382 56.048 -0.071 0.000 1.285 213 H CB -0.145 29.559 29.762 -0.098 0.000 1.368 213 H HN 0.165 nan 8.280 nan 0.000 0.495 217 V N 1.255 120.988 119.914 -0.301 0.000 2.358 217 V HA -0.213 3.907 4.120 0.000 0.000 0.246 217 V C 2.470 178.423 176.094 -0.234 0.000 1.047 217 V CA 1.947 64.091 62.300 -0.261 0.000 1.035 217 V CB -0.403 31.239 31.823 -0.302 0.000 0.658 217 V HN 0.347 nan 8.190 nan 0.000 0.452 218 C N -0.308 118.802 119.300 -0.316 0.000 2.432 218 C HA -0.160 4.300 4.460 0.000 0.000 0.277 218 C C 2.910 177.514 174.990 -0.642 0.000 1.249 218 C CA 1.431 60.042 59.018 -0.678 0.000 1.725 218 C CB -1.156 26.074 27.740 -0.850 0.000 2.028 218 C HN 0.587 nan 8.230 nan 0.000 0.477 219 R N 1.292 121.565 120.500 -0.378 0.000 2.083 219 R HA -0.174 4.166 4.340 0.000 0.000 0.237 219 R C 2.005 178.213 176.300 -0.154 0.000 1.137 219 R CA 1.836 57.797 56.100 -0.232 0.000 0.951 219 R CB -0.363 29.845 30.300 -0.154 0.000 0.851 219 R HN 0.600 nan 8.270 nan 0.000 0.434 220 E N -0.419 119.697 120.200 -0.140 0.000 2.204 220 E HA -0.140 4.210 4.350 0.000 0.000 0.195 220 E C 1.453 178.025 176.600 -0.048 0.000 0.990 220 E CA 0.952 57.304 56.400 -0.079 0.000 0.821 220 E CB 0.029 29.685 29.700 -0.073 0.000 0.750 220 E HN 0.497 nan 8.360 nan 0.000 0.477 221 A N 0.067 122.849 122.820 -0.063 0.000 2.251 221 A HA 0.279 4.599 4.320 0.000 0.000 0.209 221 A C 1.549 179.222 177.584 0.148 0.000 1.187 221 A CA 0.736 52.804 52.037 0.052 0.000 0.823 221 A CB -0.114 18.961 19.000 0.125 0.000 0.846 221 A HN 0.307 nan 8.150 nan 0.000 0.486 222 G N -1.530 107.302 108.800 0.052 0.000 2.141 222 G HA2 -0.163 3.797 3.960 0.000 0.000 0.231 222 G HA3 -0.163 3.797 3.960 0.000 0.000 0.231 222 G C -0.061 174.957 174.900 0.197 0.000 0.984 222 G CA 0.255 45.419 45.100 0.108 0.000 0.660 222 G HN 1.572 nan 8.290 nan 0.000 0.525 223 F N -1.677 118.284 119.950 0.018 0.000 2.645 223 F HA 0.860 5.387 4.527 0.000 0.000 0.310 223 F C -0.377 175.449 175.800 0.043 0.000 1.102 223 F CA -1.644 56.376 58.000 0.033 0.000 0.952 223 F CB 1.092 40.119 39.000 0.046 0.000 1.326 223 F HN 0.690 nan 8.300 nan 0.000 0.456 224 A N 3.661 126.573 122.820 0.153 0.000 2.249 224 A HA 0.721 5.041 4.320 0.000 0.000 0.314 224 A C -2.519 175.238 177.584 0.289 0.000 1.290 224 A CA -1.684 50.401 52.037 0.081 0.000 0.893 224 A CB -0.288 18.748 19.000 0.060 0.000 1.165 224 A HN 0.611 nan 8.150 nan 0.000 0.530 225 P HA 0.129 nan 4.420 nan 0.000 0.270 225 P C -0.740 176.695 177.300 0.224 0.000 1.223 225 P CA -0.146 63.223 63.100 0.449 0.000 0.785 225 P CB 0.586 32.490 31.700 0.340 0.000 0.923 226 R N 0.961 121.591 120.500 0.216 0.000 2.296 226 R HA 0.326 4.666 4.340 0.000 0.000 0.327 226 R C -0.557 175.763 176.300 0.033 0.000 1.137 226 R CA -0.670 55.492 56.100 0.102 0.000 1.020 226 R CB 0.324 30.684 30.300 0.101 0.000 1.110 226 R HN 0.271 nan 8.270 nan 0.000 0.499 227 V N 3.417 123.321 119.914 -0.017 0.000 2.389 227 V HA 0.084 4.204 4.120 0.000 0.000 0.264 227 V C 1.125 177.146 176.094 -0.122 0.000 1.049 227 V CA 0.230 62.485 62.300 -0.076 0.000 0.932 227 V CB 0.956 32.736 31.823 -0.071 0.000 1.011 227 V HN 0.882 nan 8.190 nan 0.000 0.475 228 A N 4.796 127.518 122.820 -0.163 0.000 1.903 228 A HA 0.210 4.530 4.320 0.000 0.000 0.213 228 A C 0.453 177.584 177.584 -0.754 0.000 1.185 228 A CA 1.039 52.841 52.037 -0.393 0.000 0.628 228 A CB 0.116 18.949 19.000 -0.278 0.000 0.830 228 A HN 0.655 nan 8.150 nan 0.000 0.446 229 Y N -1.244 119.076 120.300 0.034 0.000 2.534 229 Y HA 0.627 5.177 4.550 0.000 0.000 0.345 229 Y C -0.104 175.788 175.900 -0.013 0.000 1.031 229 Y CA -1.008 57.137 58.100 0.075 0.000 1.022 229 Y CB 1.614 40.233 38.460 0.265 0.000 1.292 229 Y HN 0.080 nan 8.280 nan 0.000 0.459 230 R N 0.848 121.413 120.500 0.107 0.000 2.686 230 R HA 0.811 5.151 4.340 0.000 0.000 0.286 230 R C -1.125 175.146 176.300 -0.049 0.000 0.969 230 R CA -0.960 55.138 56.100 -0.003 0.000 0.898 230 R CB 2.311 32.601 30.300 -0.017 0.000 1.183 230 R HN 0.780 nan 8.270 nan 0.000 0.456 231 T N -2.450 112.036 114.554 -0.114 0.000 2.896 231 T HA 0.534 4.884 4.350 0.000 0.000 0.297 231 T C 0.278 174.920 174.700 -0.096 0.000 1.108 231 T CA -0.785 61.223 62.100 -0.154 0.000 1.004 231 T CB 2.095 70.775 68.868 -0.312 0.000 1.159 231 T HN 0.557 nan 8.240 nan 0.000 0.499 232 A N 0.991 123.772 122.820 -0.066 0.000 2.308 232 A HA 0.302 4.622 4.320 0.000 0.000 0.217 232 A C 0.850 178.431 177.584 -0.004 0.000 1.216 232 A CA -0.315 51.706 52.037 -0.027 0.000 0.864 232 A CB -0.419 18.574 19.000 -0.011 0.000 0.902 232 A HN 0.812 nan 8.150 nan 0.000 0.499 233 N N -0.554 118.124 118.700 -0.038 0.000 2.419 233 N HA 0.214 4.954 4.740 0.000 0.000 0.277 233 N C 0.295 175.799 175.510 -0.010 0.000 1.006 233 N CA -0.443 52.605 53.050 -0.003 0.000 0.923 233 N CB 0.748 39.218 38.487 -0.028 0.000 1.140 233 N HN 0.119 nan 8.380 nan 0.000 0.488 234 F N 3.456 123.362 119.950 -0.073 0.000 2.091 234 F HA -0.218 4.309 4.527 0.000 0.000 0.299 234 F C 2.281 178.006 175.800 -0.125 0.000 1.103 234 F CA 1.811 59.770 58.000 -0.068 0.000 1.228 234 F CB 0.226 39.215 39.000 -0.018 0.000 0.984 234 F HN 0.633 nan 8.300 nan 0.000 0.477 235 E N -0.471 119.740 120.200 0.019 0.000 2.152 235 E HA -0.109 4.241 4.350 0.000 0.000 0.192 235 E C 2.017 178.463 176.600 -0.256 0.000 0.983 235 E CA 1.760 58.040 56.400 -0.200 0.000 0.818 235 E CB -0.532 28.864 29.700 -0.508 0.000 0.758 235 E HN 0.356 nan 8.360 nan 0.000 0.467 236 T N 0.375 114.786 114.554 -0.238 0.000 2.708 236 T HA -0.170 4.180 4.350 0.000 0.000 0.266 236 T C 1.839 176.284 174.700 -0.425 0.000 1.037 236 T CA 1.635 63.531 62.100 -0.340 0.000 1.146 236 T CB -0.632 67.983 68.868 -0.422 0.000 0.865 236 T HN 0.350 nan 8.240 nan 0.000 0.435 237 A N 2.039 124.636 122.820 -0.372 0.000 1.884 237 A HA -0.235 4.085 4.320 0.000 0.000 0.219 237 A C 2.392 179.851 177.584 -0.208 0.000 1.197 237 A CA 1.974 53.827 52.037 -0.308 0.000 0.637 237 A CB -0.629 18.169 19.000 -0.337 0.000 0.827 237 A HN 0.458 nan 8.150 nan 0.000 0.450 238 R N -0.882 119.468 120.500 -0.250 0.000 2.092 238 R HA 0.002 4.342 4.340 0.000 0.000 0.231 238 R C 2.458 178.729 176.300 -0.048 0.000 1.119 238 R CA 1.111 57.115 56.100 -0.160 0.000 0.970 238 R CB -0.405 29.794 30.300 -0.169 0.000 0.864 238 R HN 0.534 nan 8.270 nan 0.000 0.440 239 A N 0.559 123.360 122.820 -0.031 0.000 1.929 239 A HA -0.105 4.215 4.320 0.000 0.000 0.216 239 A C 1.749 179.440 177.584 0.178 0.000 1.176 239 A CA 0.927 53.005 52.037 0.068 0.000 0.628 239 A CB -0.427 18.618 19.000 0.074 0.000 0.816 239 A HN 0.142 nan 8.150 nan 0.000 0.444 240 F N 0.065 119.948 119.950 -0.113 0.000 2.134 240 F HA -0.131 4.396 4.527 0.000 0.000 0.299 240 F C 2.506 178.257 175.800 -0.082 0.000 1.097 240 F CA 1.023 58.942 58.000 -0.135 0.000 1.264 240 F CB -0.873 38.018 39.000 -0.182 0.000 1.001 240 F HN 0.035 nan 8.300 nan 0.000 0.479 241 V N -0.403 119.588 119.914 0.128 0.000 2.358 241 V HA -0.195 3.925 4.120 0.000 0.000 0.246 241 V C 2.685 178.818 176.094 0.065 0.000 1.047 241 V CA 1.904 64.253 62.300 0.081 0.000 1.035 241 V CB -1.466 30.381 31.823 0.041 0.000 0.658 241 V HN 0.430 nan 8.190 nan 0.000 0.452 242 G N -0.162 108.667 108.800 0.049 0.000 2.432 242 G HA2 -0.298 3.662 3.960 0.000 0.000 0.219 242 G HA3 -0.298 3.662 3.960 0.000 0.000 0.219 242 G C 1.652 176.572 174.900 0.033 0.000 1.135 242 G CA 0.771 45.896 45.100 0.042 0.000 0.767 242 G HN 0.408 nan 8.290 nan 0.000 0.550 243 R N 0.324 120.832 120.500 0.015 0.000 2.276 243 R HA 0.193 4.533 4.340 0.000 0.000 0.203 243 R C 1.597 177.883 176.300 -0.023 0.000 1.017 243 R CA 0.764 56.848 56.100 -0.026 0.000 1.010 243 R CB -0.395 29.849 30.300 -0.094 0.000 0.900 243 R HN 0.486 nan 8.270 nan 0.000 0.469 244 G N -0.536 108.275 108.800 0.019 0.000 2.131 244 G HA2 -0.172 3.788 3.960 0.000 0.000 0.201 244 G HA3 -0.172 3.788 3.960 0.000 0.000 0.201 244 G C 0.100 175.036 174.900 0.060 0.000 1.000 244 G CA 0.118 45.252 45.100 0.057 0.000 0.680 244 G HN 0.199 nan 8.290 nan 0.000 0.514 245 L N 0.095 121.337 121.223 0.032 0.000 2.592 245 L HA 0.561 4.901 4.340 0.000 0.000 0.227 245 L C 1.595 178.588 176.870 0.206 0.000 1.127 245 L CA 1.618 56.484 54.840 0.043 0.000 0.884 245 L CB -0.542 41.370 42.059 -0.245 0.000 1.065 245 L HN 1.160 nan 8.230 nan 0.000 0.457 246 G N -2.164 106.762 108.800 0.211 0.000 2.351 246 G HA2 0.150 4.110 3.960 0.000 0.000 0.279 246 G HA3 0.150 4.110 3.960 0.000 0.000 0.279 246 G C -1.911 173.146 174.900 0.262 0.000 1.297 246 G CA -0.315 44.940 45.100 0.258 0.000 0.886 246 G HN 0.028 nan 8.290 nan 0.000 0.493 247 W N -0.264 121.113 121.300 0.129 0.000 2.736 247 W HA 0.838 5.498 4.660 0.000 0.000 0.355 247 W C -0.747 175.783 176.519 0.017 0.000 1.102 247 W CA -0.538 56.796 57.345 -0.019 0.000 1.164 247 W CB 1.198 30.571 29.460 -0.145 0.000 1.422 247 W HN 0.910 nan 8.180 nan 0.000 0.572 248 T N 1.005 115.615 114.554 0.093 0.000 2.841 248 T HA 0.566 4.916 4.350 0.000 0.000 0.296 248 T C -1.849 172.952 174.700 0.169 0.000 1.166 248 T CA -0.656 61.393 62.100 -0.085 0.000 1.007 248 T CB 1.986 70.766 68.868 -0.147 0.000 1.253 248 T HN 0.448 nan 8.240 nan 0.000 0.511 249 L N 3.179 124.449 121.223 0.078 0.000 2.325 249 L HA 0.767 5.107 4.340 0.000 0.000 0.281 249 L C -1.561 175.338 176.870 0.049 0.000 1.004 249 L CA -0.358 54.568 54.840 0.143 0.000 0.823 249 L CB 0.775 42.945 42.059 0.185 0.000 1.236 249 L HN 0.590 nan 8.230 nan 0.000 0.415 250 L N 5.006 126.265 121.223 0.060 0.000 2.354 250 L HA 0.407 4.747 4.340 0.000 0.000 0.264 250 L C -0.077 176.876 176.870 0.139 0.000 1.008 250 L CA -0.854 54.028 54.840 0.070 0.000 0.819 250 L CB 2.065 44.110 42.059 -0.023 0.000 1.339 250 L HN 0.506 nan 8.230 nan 0.000 0.420 251 L N 0.409 121.745 121.223 0.189 0.000 2.554 251 L HA 0.268 4.608 4.340 0.000 0.000 0.225 251 L C 0.295 177.283 176.870 0.198 0.000 1.104 251 L CA 0.914 55.827 54.840 0.122 0.000 0.866 251 L CB -0.190 41.834 42.059 -0.059 0.000 1.047 251 L HN 0.557 nan 8.230 nan 0.000 0.468 252 Q N -0.451 119.540 119.800 0.319 0.000 2.451 252 Q HA 0.479 4.819 4.340 0.000 0.000 0.281 252 Q C -0.724 175.472 176.000 0.328 0.000 1.099 252 Q CA -0.703 55.249 55.803 0.249 0.000 0.806 252 Q CB 2.790 31.583 28.738 0.092 0.000 1.419 252 Q HN -0.049 nan 8.270 nan 0.000 0.427 253 R N 1.801 122.422 120.500 0.202 0.000 2.422 253 R HA 0.404 4.744 4.340 0.000 0.000 0.307 253 R C -2.503 173.882 176.300 0.142 0.000 1.004 253 R CA -1.510 54.699 56.100 0.181 0.000 0.882 253 R CB 0.891 31.262 30.300 0.119 0.000 1.164 253 R HN 0.377 nan 8.270 nan 0.000 0.489 254 P HA 0.014 nan 4.420 nan 0.000 0.265 254 P C 0.154 177.508 177.300 0.091 0.000 1.187 254 P CA -0.083 63.090 63.100 0.122 0.000 0.766 254 P CB 0.678 32.472 31.700 0.157 0.000 0.820 255 R N 0.776 121.316 120.500 0.067 0.000 2.152 255 R HA -0.008 4.332 4.340 0.000 0.000 0.232 255 R C 0.068 176.400 176.300 0.053 0.000 1.117 255 R CA 0.866 56.998 56.100 0.053 0.000 0.981 255 R CB -0.147 30.176 30.300 0.038 0.000 0.870 255 R HN 0.298 nan 8.270 nan 0.000 0.451 256 V N 2.302 122.253 119.914 0.062 0.000 2.357 256 V HA 0.078 4.198 4.120 0.000 0.000 0.284 256 V C -0.463 175.672 176.094 0.068 0.000 1.018 256 V CA -0.603 61.732 62.300 0.059 0.000 0.841 256 V CB 1.753 33.610 31.823 0.057 0.000 0.991 256 V HN -0.003 nan 8.190 nan 0.000 0.437 257 D N 3.906 124.341 120.400 0.058 0.000 2.977 257 D HA 0.180 4.820 4.640 0.000 0.000 0.241 257 D C -0.131 176.204 176.300 0.058 0.000 1.206 257 D CA 0.562 54.596 54.000 0.058 0.000 0.902 257 D CB 0.271 41.099 40.800 0.046 0.000 1.131 257 D HN 0.277 nan 8.370 nan 0.000 0.447 258 V N 0.125 120.081 119.914 0.071 0.000 2.823 258 V HA 0.416 4.536 4.120 0.000 0.000 0.312 258 V C 0.652 176.808 176.094 0.103 0.000 1.072 258 V CA -0.990 61.357 62.300 0.077 0.000 0.937 258 V CB 2.297 34.164 31.823 0.073 0.000 1.013 258 V HN 0.234 nan 8.190 nan 0.000 0.430 259 T N -0.310 114.305 114.554 0.102 0.000 2.912 259 T HA 0.386 4.736 4.350 0.000 0.000 0.280 259 T C 0.964 175.807 174.700 0.238 0.000 0.989 259 T CA -0.278 61.891 62.100 0.115 0.000 0.995 259 T CB 0.637 69.546 68.868 0.069 0.000 1.077 259 T HN 0.511 nan 8.240 nan 0.000 0.531 260 Y N 0.110 120.442 120.300 0.053 0.000 2.365 260 Y HA -0.163 4.387 4.550 0.000 0.000 0.287 260 Y C 2.556 178.479 175.900 0.039 0.000 1.162 260 Y CA 0.919 59.047 58.100 0.047 0.000 1.260 260 Y CB -0.104 38.387 38.460 0.051 0.000 0.976 260 Y HN 0.733 nan 8.280 nan 0.000 0.548 261 E N -0.835 119.483 120.200 0.195 0.000 2.481 261 E HA 0.031 4.381 4.350 0.000 0.000 0.195 261 E C 1.564 178.213 176.600 0.082 0.000 1.047 261 E CA 0.450 56.919 56.400 0.115 0.000 0.867 261 E CB 0.173 29.924 29.700 0.084 0.000 0.858 261 E HN 0.576 nan 8.360 nan 0.000 0.513 262 G N 1.285 110.140 108.800 0.091 0.000 2.141 262 G HA2 -0.259 3.701 3.960 0.000 0.000 0.242 262 G HA3 -0.259 3.701 3.960 0.000 0.000 0.242 262 G C 0.084 175.017 174.900 0.055 0.000 0.982 262 G CA -0.153 44.986 45.100 0.065 0.000 0.662 262 G HN 0.126 nan 8.290 nan 0.000 0.527 263 L N 1.590 122.849 121.223 0.059 0.000 2.343 263 L HA 0.528 4.868 4.340 0.000 0.000 0.275 263 L C -1.620 175.279 176.870 0.048 0.000 1.056 263 L CA -2.295 52.573 54.840 0.047 0.000 0.804 263 L CB 1.528 43.612 42.059 0.041 0.000 1.203 263 L HN -0.046 nan 8.230 nan 0.000 0.440 264 P HA 0.211 nan 4.420 nan 0.000 0.281 264 P C -1.024 176.299 177.300 0.038 0.000 1.249 264 P CA -0.324 62.800 63.100 0.040 0.000 0.810 264 P CB 1.592 33.312 31.700 0.035 0.000 1.008 265 V N -0.241 119.695 119.914 0.036 0.000 2.815 265 V HA 0.624 4.744 4.120 0.000 0.000 0.314 265 V C -0.401 175.709 176.094 0.028 0.000 1.064 265 V CA -1.022 61.296 62.300 0.030 0.000 0.952 265 V CB 1.916 33.752 31.823 0.022 0.000 1.020 265 V HN 0.223 nan 8.190 nan 0.000 0.439 266 V N 3.579 123.505 119.914 0.020 0.000 2.357 266 V HA 0.481 4.601 4.120 0.000 0.000 0.284 266 V C -0.029 176.069 176.094 0.007 0.000 1.018 266 V CA -0.440 61.868 62.300 0.014 0.000 0.841 266 V CB 1.321 33.149 31.823 0.008 0.000 0.991 266 V HN 0.767 nan 8.190 nan 0.000 0.437 267 V N 5.579 125.502 119.914 0.015 0.000 2.427 267 V HA 0.510 4.630 4.120 0.000 0.000 0.286 267 V C 0.014 176.116 176.094 0.012 0.000 1.034 267 V CA -0.696 61.616 62.300 0.020 0.000 0.893 267 V CB 1.597 33.442 31.823 0.037 0.000 0.982 267 V HN 0.822 nan 8.190 nan 0.000 0.452 268 K N 5.874 126.278 120.400 0.006 0.000 2.443 268 K HA 0.525 4.845 4.320 0.000 0.000 0.252 268 K C -2.714 173.889 176.600 0.006 0.000 0.933 268 K CA -1.712 54.573 56.287 -0.003 0.000 0.792 268 K CB 2.789 35.272 32.500 -0.029 0.000 1.185 268 K HN 0.414 nan 8.250 nan 0.000 0.425 269 P HA 0.146 nan 4.420 nan 0.000 0.272 269 P C -0.530 176.773 177.300 0.004 0.000 1.230 269 P CA -0.151 62.958 63.100 0.015 0.000 0.788 269 P CB 0.762 32.471 31.700 0.015 0.000 0.949 270 I N 0.854 121.430 120.570 0.011 0.000 2.365 270 I HA 0.315 4.485 4.170 0.000 0.000 0.291 270 I C 1.057 177.176 176.117 0.003 0.000 1.004 270 I CA -0.814 60.488 61.300 0.003 0.000 1.311 270 I CB 1.234 39.244 38.000 0.016 0.000 1.401 270 I HN 0.369 nan 8.210 nan 0.000 0.491 271 A N 5.396 128.212 122.820 -0.006 0.000 2.406 271 A HA 0.119 4.440 4.320 0.000 0.000 0.243 271 A C 0.278 177.863 177.584 0.002 0.000 1.082 271 A CA -0.273 51.761 52.037 -0.004 0.000 0.786 271 A CB 0.216 19.209 19.000 -0.012 0.000 1.029 271 A HN 0.798 nan 8.150 nan 0.000 0.495 272 E N 0.989 121.191 120.200 0.003 0.000 2.414 272 E HA 0.256 4.606 4.350 0.000 0.000 0.263 272 E C -2.057 174.545 176.600 0.005 0.000 1.000 272 E CA -1.267 55.137 56.400 0.005 0.000 0.914 272 E CB 0.263 29.966 29.700 0.005 0.000 0.948 272 E HN 0.411 nan 8.360 nan 0.000 0.444 273 P HA 0.143 nan 4.420 nan 0.000 0.287 273 P C -1.316 175.990 177.300 0.010 0.000 1.294 273 P CA -0.279 62.825 63.100 0.008 0.000 0.776 273 P CB 0.626 32.330 31.700 0.007 0.000 0.889 274 K N 3.882 124.289 120.400 0.012 0.000 2.095 274 K HA 0.615 4.935 4.320 0.000 0.000 0.252 274 K C -2.248 174.363 176.600 0.018 0.000 0.977 274 K CA -1.958 54.339 56.287 0.017 0.000 0.900 274 K CB 0.059 32.572 32.500 0.021 0.000 1.060 274 K HN 0.220 nan 8.250 nan 0.000 0.449 275 P HA 0.011 nan 4.420 nan 0.000 0.270 275 P C -0.612 176.717 177.300 0.049 0.000 1.223 275 P CA -0.369 62.746 63.100 0.025 0.000 0.785 275 P CB 0.479 32.194 31.700 0.025 0.000 0.923 276 A N 1.887 124.741 122.820 0.056 0.000 2.483 276 A HA 0.152 4.472 4.320 0.000 0.000 0.238 276 A C 0.863 178.494 177.584 0.078 0.000 1.070 276 A CA 0.073 52.146 52.037 0.060 0.000 0.770 276 A CB -0.486 18.548 19.000 0.057 0.000 1.008 276 A HN 0.531 nan 8.150 nan 0.000 0.497 277 S N 0.086 115.819 115.700 0.054 0.000 2.568 277 S HA 0.345 4.815 4.470 0.000 0.000 0.282 277 S C -0.053 174.568 174.600 0.035 0.000 1.338 277 S CA -0.290 57.937 58.200 0.046 0.000 1.045 277 S CB 0.041 63.264 63.200 0.039 0.000 0.873 277 S HN 0.655 nan 8.310 nan 0.000 0.516 278 V N 3.918 123.837 119.914 0.009 0.000 2.417 278 V HA 0.651 4.771 4.120 0.000 0.000 0.291 278 V C 0.408 176.529 176.094 0.045 0.000 1.024 278 V CA -0.884 61.403 62.300 -0.022 0.000 0.861 278 V CB 1.163 32.873 31.823 -0.188 0.000 0.985 278 V HN 1.008 nan 8.190 nan 0.000 0.436 279 A N 4.671 127.534 122.820 0.070 0.000 2.316 279 A HA 0.730 5.050 4.320 0.000 0.000 0.284 279 A C -0.355 177.322 177.584 0.155 0.000 1.115 279 A CA -0.356 51.738 52.037 0.095 0.000 0.812 279 A CB 0.847 19.889 19.000 0.070 0.000 1.064 279 A HN 0.677 nan 8.150 nan 0.000 0.489 280 V N 2.707 122.699 119.914 0.129 0.000 2.427 280 V HA 0.503 4.623 4.120 0.000 0.000 0.286 280 V C -0.116 176.010 176.094 0.054 0.000 1.034 280 V CA -0.343 62.011 62.300 0.090 0.000 0.893 280 V CB 1.238 33.091 31.823 0.050 0.000 0.982 280 V HN 0.681 nan 8.190 nan 0.000 0.452 281 V N 4.746 124.683 119.914 0.038 0.000 2.876 281 V HA 0.504 4.624 4.120 0.000 0.000 0.312 281 V C -0.476 175.655 176.094 0.062 0.000 1.085 281 V CA -0.706 61.629 62.300 0.057 0.000 0.945 281 V CB 2.718 34.581 31.823 0.067 0.000 1.017 281 V HN 0.621 nan 8.190 nan 0.000 0.428 282 V N 4.684 124.668 119.914 0.117 0.000 2.546 282 V HA 0.874 4.994 4.120 0.000 0.000 0.284 282 V C 0.202 176.432 176.094 0.226 0.000 1.050 282 V CA 0.345 62.758 62.300 0.189 0.000 0.981 282 V CB 1.259 33.235 31.823 0.255 0.000 0.990 282 V HN 1.161 nan 8.190 nan 0.000 0.474 283 A N 6.679 129.608 122.820 0.181 0.000 2.414 283 A HA 0.959 5.279 4.320 0.000 0.000 0.306 283 A C -1.287 176.348 177.584 0.084 0.000 1.054 283 A CA -0.557 51.509 52.037 0.048 0.000 0.724 283 A CB 1.309 20.325 19.000 0.027 0.000 1.267 283 A HN 1.536 nan 8.150 nan 0.000 0.418 284 W N 0.809 121.987 121.300 -0.203 0.000 3.137 284 W HA 0.632 5.292 4.660 0.000 0.000 0.324 284 W C -1.035 175.352 176.519 -0.221 0.000 1.253 284 W CA -0.645 56.551 57.345 -0.248 0.000 1.183 284 W CB 0.761 30.147 29.460 -0.123 0.000 1.424 284 W HN 0.769 nan 8.180 nan 0.000 0.566 285 H N 2.670 121.646 119.070 -0.157 0.000 2.690 285 H HA 0.136 4.692 4.556 0.000 0.000 0.314 285 H C 1.082 176.410 175.328 0.001 0.000 1.069 285 H CA 0.782 56.742 56.048 -0.148 0.000 1.436 285 H CB 1.762 31.461 29.762 -0.105 0.000 1.462 285 H HN 0.831 nan 8.280 nan 0.000 0.511 286 Q N 2.880 122.674 119.800 -0.010 0.000 2.197 286 Q HA -0.242 4.098 4.340 0.000 0.000 0.211 286 Q C 1.257 177.386 176.000 0.215 0.000 0.993 286 Q CA 2.152 58.004 55.803 0.081 0.000 0.883 286 Q CB 0.184 28.933 28.738 0.018 0.000 0.916 286 Q HN 0.677 nan 8.270 nan 0.000 0.418 287 E N -0.233 120.200 120.200 0.388 0.000 2.435 287 E HA 0.086 4.436 4.350 0.000 0.000 0.195 287 E C -0.211 176.472 176.600 0.137 0.000 1.029 287 E CA 0.258 56.799 56.400 0.235 0.000 0.865 287 E CB 0.215 30.027 29.700 0.186 0.000 0.833 287 E HN 0.326 nan 8.360 nan 0.000 0.510 288 A N 0.999 123.919 122.820 0.166 0.000 2.462 288 A HA 0.207 4.528 4.320 0.000 0.000 0.243 288 A C 0.409 178.048 177.584 0.091 0.000 1.076 288 A CA 0.096 52.189 52.037 0.092 0.000 0.773 288 A CB 0.057 19.120 19.000 0.105 0.000 1.010 288 A HN 0.170 nan 8.150 nan 0.000 0.493 289 T N 1.789 116.366 114.554 0.039 0.000 2.743 289 T HA 0.560 4.910 4.350 0.000 0.000 0.292 289 T C -0.202 174.496 174.700 -0.003 0.000 0.972 289 T CA -0.541 61.575 62.100 0.026 0.000 0.967 289 T CB -0.096 68.779 68.868 0.013 0.000 0.926 289 T HN 0.414 nan 8.240 nan 0.000 0.459 290 L N 3.894 125.105 121.223 -0.020 0.000 2.426 290 L HA 0.353 4.693 4.340 0.000 0.000 0.271 290 L C 1.387 178.216 176.870 -0.069 0.000 1.169 290 L CA -0.697 54.101 54.840 -0.071 0.000 0.836 290 L CB 0.714 42.688 42.059 -0.142 0.000 1.112 290 L HN 0.935 nan 8.230 nan 0.000 0.465 291 S N 2.020 117.673 115.700 -0.078 0.000 2.608 291 S HA 0.120 4.590 4.470 0.000 0.000 0.261 291 S C 0.941 175.493 174.600 -0.080 0.000 1.314 291 S CA -0.469 57.688 58.200 -0.071 0.000 0.992 291 S CB 1.154 64.311 63.200 -0.071 0.000 0.935 291 S HN 0.693 nan 8.310 nan 0.000 0.564 292 R N 0.449 120.907 120.500 -0.069 0.000 2.075 292 R HA -0.047 4.293 4.340 0.000 0.000 0.232 292 R C 2.154 178.401 176.300 -0.088 0.000 1.126 292 R CA 1.814 57.869 56.100 -0.075 0.000 0.963 292 R CB -1.218 29.042 30.300 -0.067 0.000 0.858 292 R HN 0.613 nan 8.270 nan 0.000 0.435 293 V N 0.505 120.375 119.914 -0.073 0.000 2.407 293 V HA -0.129 3.991 4.120 0.000 0.000 0.248 293 V C 2.026 178.105 176.094 -0.025 0.000 1.055 293 V CA 2.144 64.426 62.300 -0.029 0.000 1.049 293 V CB -0.581 31.252 31.823 0.016 0.000 0.662 293 V HN 0.513 nan 8.190 nan 0.000 0.455 294 A N 0.104 122.866 122.820 -0.096 0.000 1.898 294 A HA -0.205 4.115 4.320 0.000 0.000 0.216 294 A C 2.448 179.939 177.584 -0.155 0.000 1.181 294 A CA 1.894 53.841 52.037 -0.151 0.000 0.620 294 A CB -0.687 18.202 19.000 -0.185 0.000 0.819 294 A HN 0.592 nan 8.150 nan 0.000 0.442 295 R N -0.461 119.941 120.500 -0.164 0.000 2.075 295 R HA -0.044 4.296 4.340 0.000 0.000 0.232 295 R C 2.306 178.547 176.300 -0.100 0.000 1.126 295 R CA 1.277 57.264 56.100 -0.188 0.000 0.963 295 R CB -0.373 29.835 30.300 -0.152 0.000 0.858 295 R HN 0.429 nan 8.270 nan 0.000 0.435 296 A N 0.502 123.288 122.820 -0.056 0.000 1.933 296 A HA -0.206 4.114 4.320 0.000 0.000 0.218 296 A C 1.964 179.641 177.584 0.156 0.000 1.175 296 A CA 1.290 53.325 52.037 -0.003 0.000 0.628 296 A CB -0.783 18.080 19.000 -0.228 0.000 0.814 296 A HN 0.519 nan 8.150 nan 0.000 0.444 297 F N 0.417 120.309 119.950 -0.097 0.000 2.102 297 F HA -0.167 4.360 4.527 0.000 0.000 0.298 297 F C 1.972 177.683 175.800 -0.148 0.000 1.105 297 F CA 1.925 59.709 58.000 -0.359 0.000 1.239 297 F CB -0.175 38.403 39.000 -0.704 0.000 0.991 297 F HN 0.184 nan 8.300 nan 0.000 0.474 298 I N -0.018 120.527 120.570 -0.043 0.000 2.202 298 I HA -0.269 3.901 4.170 0.000 0.000 0.242 298 I C 2.560 178.609 176.117 -0.112 0.000 1.091 298 I CA 1.155 62.369 61.300 -0.142 0.000 1.368 298 I CB -0.491 37.248 38.000 -0.434 0.000 1.058 298 I HN 0.021 nan 8.210 nan 0.000 0.410 299 R N 0.026 120.487 120.500 -0.064 0.000 2.103 299 R HA -0.234 4.106 4.340 0.000 0.000 0.242 299 R C 2.376 178.706 176.300 0.050 0.000 1.142 299 R CA 1.942 58.045 56.100 0.004 0.000 0.960 299 R CB -0.738 29.584 30.300 0.035 0.000 0.858 299 R HN 0.279 nan 8.270 nan 0.000 0.439 300 F N 0.831 120.756 119.950 -0.042 0.000 2.102 300 F HA -0.182 4.345 4.527 0.000 0.000 0.298 300 F C 2.180 177.913 175.800 -0.112 0.000 1.105 300 F CA 1.312 59.311 58.000 -0.001 0.000 1.239 300 F CB -0.181 38.921 39.000 0.170 0.000 0.991 300 F HN -0.267 nan 8.300 nan 0.000 0.474 301 V N -0.246 119.592 119.914 -0.128 0.000 2.871 301 V HA -0.163 3.957 4.120 0.000 0.000 0.256 301 V C 2.048 178.045 176.094 -0.163 0.000 1.082 301 V CA 2.013 64.175 62.300 -0.230 0.000 1.105 301 V CB -0.612 30.910 31.823 -0.503 0.000 0.713 301 V HN 0.643 nan 8.190 nan 0.000 0.473 302 T N -2.838 111.646 114.554 -0.117 0.000 3.069 302 T HA 0.442 4.792 4.350 0.000 0.000 0.252 302 T C 0.786 175.438 174.700 -0.081 0.000 1.053 302 T CA 0.553 62.616 62.100 -0.061 0.000 0.964 302 T CB 0.272 69.141 68.868 0.003 0.000 1.005 302 T HN 0.342 nan 8.240 nan 0.000 0.532 303 A N 0.000 122.737 122.820 -0.138 0.000 2.254 303 A HA 0.000 4.320 4.320 0.000 0.000 0.244 303 A CA 0.000 51.949 52.037 -0.147 0.000 0.836 303 A CB 0.000 18.887 19.000 -0.188 0.000 0.831 303 A HN 0.000 nan 8.150 nan 0.000 0.486