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_G 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 0.000 176.076 176.094 -0.031 0.000 1.182 99 V CA 0.000 62.275 62.300 -0.041 0.000 1.235 99 V CB 0.000 31.694 31.823 -0.216 0.000 1.184 100 A N 2.937 125.735 122.820 -0.036 0.000 2.556 100 A HA 1.093 5.413 4.320 0.000 0.000 0.294 100 A C 0.006 177.576 177.584 -0.023 0.000 1.091 100 A CA -0.157 51.865 52.037 -0.024 0.000 0.704 100 A CB 2.129 21.119 19.000 -0.018 0.000 1.300 100 A HN 2.634 nan 8.150 nan 0.000 0.406 101 G N 0.020 108.812 108.800 -0.013 0.000 2.428 101 G HA2 0.310 4.270 3.960 0.000 0.000 0.681 101 G HA3 0.310 4.270 3.960 0.000 0.000 0.681 101 G C -3.434 171.463 174.900 -0.005 0.000 1.340 101 G CA -0.393 44.699 45.100 -0.014 0.000 0.915 101 G HN 0.820 nan 8.290 nan 0.000 0.645 102 P HA 0.432 nan 4.420 nan 0.000 0.268 102 P C -0.326 176.945 177.300 -0.048 0.000 1.204 102 P CA 0.052 63.139 63.100 -0.022 0.000 0.768 102 P CB 1.274 32.958 31.700 -0.027 0.000 0.842 103 I N 1.898 122.427 120.570 -0.069 0.000 2.498 103 I HA 0.559 4.729 4.170 0.000 0.000 0.290 103 I C -0.948 175.070 176.117 -0.165 0.000 1.032 103 I CA -1.201 60.007 61.300 -0.154 0.000 1.073 103 I CB 2.006 39.849 38.000 -0.262 0.000 1.251 103 I HN 0.309 nan 8.210 nan 0.000 0.426 104 A N 7.594 130.311 122.820 -0.172 0.000 2.249 104 A HA 0.663 4.983 4.320 0.000 0.000 0.314 104 A C -1.021 176.427 177.584 -0.227 0.000 1.290 104 A CA -0.407 51.535 52.037 -0.157 0.000 0.893 104 A CB 0.795 19.725 19.000 -0.117 0.000 1.165 104 A HN 0.467 nan 8.150 nan 0.000 0.530 105 V N 2.987 122.768 119.914 -0.220 0.000 2.384 105 V HA 0.661 4.781 4.120 0.000 0.000 0.287 105 V C 0.877 176.851 176.094 -0.199 0.000 1.020 105 V CA -0.133 62.013 62.300 -0.256 0.000 0.850 105 V CB 1.323 32.943 31.823 -0.339 0.000 0.987 105 V HN 1.059 nan 8.190 nan 0.000 0.436 106 G N 2.321 110.988 108.800 -0.222 0.000 2.491 106 G HA2 0.722 4.682 3.960 0.000 0.000 0.327 106 G HA3 0.722 4.682 3.960 0.000 0.000 0.327 106 G C -0.505 174.267 174.900 -0.214 0.000 1.189 106 G CA -0.191 44.753 45.100 -0.261 0.000 0.956 106 G HN 1.285 nan 8.290 nan 0.000 0.491 107 C N -1.640 117.524 119.300 -0.228 0.000 3.312 107 C HA 0.667 5.127 4.460 0.000 0.000 0.332 107 C C -1.279 173.653 174.990 -0.097 0.000 1.340 107 C CA -1.719 57.182 59.018 -0.194 0.000 1.265 107 C CB 0.045 27.756 27.740 -0.049 0.000 1.563 107 C HN 0.666 nan 8.230 nan 0.000 0.471 108 Y N 1.354 121.621 120.300 -0.055 0.000 2.480 108 Y HA 0.311 4.861 4.550 0.000 0.000 0.338 108 Y C -1.425 174.464 175.900 -0.019 0.000 1.220 108 Y CA -1.514 56.571 58.100 -0.027 0.000 1.430 108 Y CB -0.271 38.184 38.460 -0.008 0.000 1.311 108 Y HN 0.510 nan 8.280 nan 0.000 0.575 109 P HA -0.237 nan 4.420 nan 0.000 0.217 109 P C 1.207 178.553 177.300 0.076 0.000 1.148 109 P CA 2.574 65.746 63.100 0.119 0.000 0.828 109 P CB 0.150 31.913 31.700 0.105 0.000 0.783 110 A N -0.970 121.909 122.820 0.098 0.000 2.024 110 A HA -0.155 4.166 4.320 0.000 0.000 0.220 110 A C 2.084 179.571 177.584 -0.161 0.000 1.164 110 A CA 1.420 53.441 52.037 -0.027 0.000 0.643 110 A CB -1.473 17.670 19.000 0.238 0.000 0.806 110 A HN 0.181 nan 8.150 nan 0.000 0.451 111 L N -1.492 119.678 121.223 -0.088 0.000 2.416 111 L HA 0.084 4.425 4.340 0.000 0.000 0.216 111 L C 2.673 179.521 176.870 -0.036 0.000 1.098 111 L CA 0.448 55.216 54.840 -0.120 0.000 0.840 111 L CB -0.506 41.439 42.059 -0.190 0.000 0.981 111 L HN 0.457 nan 8.230 nan 0.000 0.462 112 G N 1.896 110.720 108.800 0.040 0.000 2.491 112 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 112 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 112 G C -0.850 174.065 174.900 0.025 0.000 1.180 112 G CA 0.901 46.085 45.100 0.139 0.000 0.774 112 G HN 0.334 nan 8.290 nan 0.000 0.562 113 P HA 0.111 nan 4.420 nan 0.000 0.257 113 P C 1.600 178.865 177.300 -0.058 0.000 1.241 113 P CA 1.516 64.593 63.100 -0.039 0.000 0.816 113 P CB 0.481 32.166 31.700 -0.025 0.000 1.150 114 T N -4.209 110.295 114.554 -0.084 0.000 3.039 114 T HA 0.250 4.600 4.350 0.000 0.000 0.250 114 T C 1.629 176.305 174.700 -0.040 0.000 1.052 114 T CA 0.455 62.511 62.100 -0.074 0.000 1.125 114 T CB -0.477 68.319 68.868 -0.121 0.000 0.908 114 T HN -0.016 nan 8.240 nan 0.000 0.473 115 I N -0.619 119.929 120.570 -0.037 0.000 4.033 115 I HA 0.259 4.429 4.170 0.000 0.000 0.296 115 I C 1.838 177.958 176.117 0.005 0.000 1.210 115 I CA -0.062 61.228 61.300 -0.017 0.000 1.341 115 I CB 0.487 38.467 38.000 -0.033 0.000 1.369 115 I HN 0.054 nan 8.210 nan 0.000 0.453 116 L N 1.693 122.918 121.223 0.004 0.000 2.056 116 L HA -0.051 4.289 4.340 0.000 0.000 0.207 116 L C -0.236 176.620 176.870 -0.022 0.000 1.078 116 L CA 2.276 57.123 54.840 0.012 0.000 0.749 116 L CB -2.417 39.639 42.059 -0.005 0.000 0.901 116 L HN 0.129 nan 8.230 nan 0.000 0.433 117 P HA -0.100 nan 4.420 nan 0.000 0.215 117 P C 1.301 178.629 177.300 0.046 0.000 1.157 117 P CA 0.850 63.925 63.100 -0.043 0.000 0.868 117 P CB 0.085 31.751 31.700 -0.057 0.000 0.788 121 Y N 1.498 121.847 120.300 0.082 0.000 2.145 121 Y HA -0.106 4.444 4.550 0.000 0.000 0.286 121 Y C 2.323 178.263 175.900 0.067 0.000 1.145 121 Y CA 2.720 60.852 58.100 0.053 0.000 1.148 121 Y CB -0.013 38.464 38.460 0.029 0.000 0.981 121 Y HN 0.158 nan 8.280 nan 0.000 0.507 122 A N -0.218 122.775 122.820 0.289 0.000 1.877 122 A HA -0.225 4.095 4.320 0.000 0.000 0.216 122 A C 2.173 179.716 177.584 -0.068 0.000 1.186 122 A CA 1.580 53.771 52.037 0.256 0.000 0.620 122 A CB -1.558 17.758 19.000 0.527 0.000 0.822 122 A HN 0.643 nan 8.150 nan 0.000 0.443 123 F N 0.729 120.516 119.950 -0.271 0.000 2.161 123 F HA -0.138 4.389 4.527 0.000 0.000 0.300 123 F C 2.484 178.067 175.800 -0.361 0.000 1.089 123 F CA 2.207 59.789 58.000 -0.696 0.000 1.282 123 F CB -0.514 38.352 39.000 -0.223 0.000 1.010 123 F HN 0.196 nan 8.300 nan 0.000 0.485 124 T N -0.305 114.104 114.554 -0.242 0.000 2.942 124 T HA 0.048 4.399 4.350 0.000 0.000 0.265 124 T C 2.090 176.566 174.700 -0.373 0.000 1.062 124 T CA 0.964 62.913 62.100 -0.253 0.000 1.139 124 T CB -0.422 68.396 68.868 -0.083 0.000 0.883 124 T HN 0.342 nan 8.240 nan 0.000 0.468 125 A N 0.886 123.441 122.820 -0.443 0.000 1.898 125 A HA -0.029 4.292 4.320 0.000 0.000 0.216 125 A C 2.121 179.465 177.584 -0.400 0.000 1.181 125 A CA 1.831 53.615 52.037 -0.421 0.000 0.620 125 A CB -0.478 18.263 19.000 -0.433 0.000 0.819 125 A HN 0.454 nan 8.150 nan 0.000 0.442 126 E N -1.210 118.666 120.200 -0.539 0.000 2.107 126 E HA -0.060 4.290 4.350 0.000 0.000 0.191 126 E C -0.528 175.466 176.600 -1.010 0.000 0.982 126 E CA 0.778 56.734 56.400 -0.740 0.000 0.809 126 E CB -0.149 29.006 29.700 -0.909 0.000 0.756 126 E HN 0.621 nan 8.360 nan 0.000 0.459 127 Y N -0.243 119.671 120.300 -0.644 0.000 2.842 127 Y HA 0.307 4.857 4.550 0.000 0.000 0.334 127 Y C -1.887 173.772 175.900 -0.401 0.000 1.019 127 Y CA -2.654 55.114 58.100 -0.553 0.000 1.258 127 Y CB 1.460 39.432 38.460 -0.813 0.000 1.106 127 Y HN 0.072 nan 8.280 nan 0.000 0.545 128 P HA -0.089 nan 4.420 nan 0.000 0.225 128 P C 1.155 178.404 177.300 -0.085 0.000 1.148 128 P CA 1.162 64.177 63.100 -0.141 0.000 0.779 128 P CB 0.466 32.092 31.700 -0.124 0.000 0.780 129 R N -0.854 119.611 120.500 -0.059 0.000 2.334 129 R HA 0.331 4.671 4.340 0.000 0.000 0.216 129 R C 0.800 177.087 176.300 -0.021 0.000 0.905 129 R CA -0.120 55.960 56.100 -0.034 0.000 1.064 129 R CB -0.096 30.190 30.300 -0.023 0.000 1.046 129 R HN 0.102 nan 8.270 nan 0.000 0.508 130 A N 1.154 123.958 122.820 -0.028 0.000 2.425 130 A HA 0.261 4.581 4.320 0.000 0.000 0.249 130 A C -0.058 177.557 177.584 0.051 0.000 1.084 130 A CA 0.112 52.170 52.037 0.035 0.000 0.781 130 A CB 0.670 19.718 19.000 0.080 0.000 1.019 130 A HN 0.063 nan 8.150 nan 0.000 0.490 131 S N 1.307 117.044 115.700 0.061 0.000 2.669 131 S HA 0.430 4.900 4.470 0.000 0.000 0.315 131 S C -0.765 173.865 174.600 0.049 0.000 1.106 131 S CA -0.453 57.772 58.200 0.041 0.000 1.107 131 S CB 0.726 63.935 63.200 0.015 0.000 0.990 131 S HN 1.306 nan 8.310 nan 0.000 0.471 132 V N 5.064 125.018 119.914 0.067 0.000 2.439 132 V HA 0.568 4.688 4.120 0.000 0.000 0.282 132 V C -0.116 176.005 176.094 0.045 0.000 1.039 132 V CA -0.421 61.907 62.300 0.045 0.000 0.913 132 V CB 1.402 33.265 31.823 0.067 0.000 0.983 132 V HN 0.923 nan 8.190 nan 0.000 0.460 133 E N 5.890 126.100 120.200 0.017 0.000 2.134 133 E HA 0.354 4.704 4.350 0.000 0.000 0.278 133 E C -1.603 175.039 176.600 0.071 0.000 0.959 133 E CA -0.701 55.720 56.400 0.036 0.000 0.783 133 E CB 1.273 30.966 29.700 -0.012 0.000 1.095 133 E HN 0.708 nan 8.360 nan 0.000 0.399 134 F N 4.689 124.609 119.950 -0.050 0.000 2.444 134 F HA 0.496 5.023 4.527 0.000 0.000 0.342 134 F C -0.796 174.982 175.800 -0.037 0.000 1.121 134 F CA -0.680 57.289 58.000 -0.051 0.000 0.997 134 F CB 0.875 39.861 39.000 -0.023 0.000 1.130 134 F HN 0.385 nan 8.300 nan 0.000 0.454 135 R N 5.386 125.413 120.500 -0.789 0.000 2.513 135 R HA 0.263 4.603 4.340 0.000 0.000 0.301 135 R C -1.114 174.657 176.300 -0.882 0.000 0.968 135 R CA -0.926 54.760 56.100 -0.689 0.000 0.872 135 R CB 2.026 32.132 30.300 -0.324 0.000 1.177 135 R HN 0.705 nan 8.270 nan 0.000 0.444 136 E N 3.299 123.081 120.200 -0.696 0.000 2.216 136 E HA 0.343 4.693 4.350 0.000 0.000 0.279 136 E C -1.051 175.468 176.600 -0.135 0.000 0.997 136 E CA -0.512 55.679 56.400 -0.349 0.000 0.817 136 E CB 1.718 31.322 29.700 -0.161 0.000 1.096 136 E HN 0.375 nan 8.360 nan 0.000 0.393 137 D N 1.432 121.810 120.400 -0.037 0.000 2.639 137 D HA 0.162 4.802 4.640 0.000 0.000 0.271 137 D C -0.686 175.685 176.300 0.120 0.000 1.254 137 D CA -0.251 53.763 54.000 0.023 0.000 0.810 137 D CB 2.144 42.944 40.800 0.001 0.000 1.351 137 D HN 0.630 nan 8.370 nan 0.000 0.427 138 T N -1.484 113.119 114.554 0.083 0.000 2.701 138 T HA 0.053 4.403 4.350 0.000 0.000 0.303 138 T C 1.318 176.089 174.700 0.119 0.000 1.030 138 T CA 0.207 62.345 62.100 0.063 0.000 1.010 138 T CB 0.787 69.664 68.868 0.016 0.000 1.007 138 T HN 0.496 nan 8.240 nan 0.000 0.532 139 Q N 0.636 120.434 119.800 -0.003 0.000 2.045 139 Q HA -0.226 4.114 4.340 0.000 0.000 0.206 139 Q C 1.918 178.000 176.000 0.137 0.000 0.991 139 Q CA 2.158 57.996 55.803 0.059 0.000 0.851 139 Q CB -0.210 28.449 28.738 -0.132 0.000 0.911 139 Q HN 0.733 nan 8.270 nan 0.000 0.418 140 N N -0.088 118.645 118.700 0.054 0.000 2.207 140 N HA -0.063 4.677 4.740 0.000 0.000 0.182 140 N C 1.610 177.160 175.510 0.067 0.000 1.020 140 N CA 1.162 54.238 53.050 0.043 0.000 0.858 140 N CB -0.185 38.304 38.487 0.003 0.000 0.991 140 N HN 0.297 nan 8.380 nan 0.000 0.427 141 R N 0.246 120.783 120.500 0.061 0.000 2.148 141 R HA -0.002 4.338 4.340 0.000 0.000 0.227 141 R C 1.667 178.008 176.300 0.067 0.000 1.103 141 R CA 0.472 56.601 56.100 0.048 0.000 0.983 141 R CB -0.458 29.858 30.300 0.027 0.000 0.874 141 R HN 0.123 nan 8.270 nan 0.000 0.451 142 L N 1.176 122.471 121.223 0.120 0.000 2.017 142 L HA -0.126 4.214 4.340 0.000 0.000 0.208 142 L C 2.591 179.580 176.870 0.199 0.000 1.073 142 L CA 1.658 56.581 54.840 0.139 0.000 0.745 142 L CB -0.532 41.665 42.059 0.229 0.000 0.894 142 L HN 0.025 nan 8.230 nan 0.000 0.432 143 R N -1.422 119.257 120.500 0.297 0.000 2.080 143 R HA -0.184 4.156 4.340 0.000 0.000 0.236 143 R C 2.152 178.542 176.300 0.150 0.000 1.137 143 R CA 2.222 58.525 56.100 0.338 0.000 0.943 143 R CB -0.475 29.921 30.300 0.160 0.000 0.846 143 R HN 0.350 nan 8.270 nan 0.000 0.431 144 T N 0.647 115.247 114.554 0.076 0.000 2.652 144 T HA -0.209 4.141 4.350 0.000 0.000 0.267 144 T C 1.779 176.485 174.700 0.011 0.000 1.039 144 T CA 1.660 63.776 62.100 0.027 0.000 1.153 144 T CB -0.219 68.658 68.868 0.016 0.000 0.863 144 T HN 0.387 nan 8.240 nan 0.000 0.428 145 Q N 0.065 119.872 119.800 0.012 0.000 2.030 145 Q HA -0.097 4.243 4.340 0.000 0.000 0.204 145 Q C 2.345 178.330 176.000 -0.026 0.000 0.986 145 Q CA 1.208 57.003 55.803 -0.014 0.000 0.843 145 Q CB -0.389 28.333 28.738 -0.027 0.000 0.904 145 Q HN 0.260 nan 8.270 nan 0.000 0.420 146 L N 1.369 122.581 121.223 -0.019 0.000 1.970 146 L HA -0.254 4.086 4.340 0.000 0.000 0.212 146 L C 2.331 179.167 176.870 -0.056 0.000 1.071 146 L CA 2.395 57.204 54.840 -0.052 0.000 0.751 146 L CB -0.703 41.293 42.059 -0.105 0.000 0.889 146 L HN 0.362 nan 8.230 nan 0.000 0.432 147 E N -1.855 118.289 120.200 -0.092 0.000 2.333 147 E HA -0.115 4.235 4.350 0.000 0.000 0.198 147 E C 1.812 178.366 176.600 -0.076 0.000 1.007 147 E CA 1.030 57.297 56.400 -0.223 0.000 0.845 147 E CB -0.541 28.999 29.700 -0.268 0.000 0.766 147 E HN 0.499 nan 8.360 nan 0.000 0.507 148 G N 0.206 108.984 108.800 -0.036 0.000 2.662 148 G HA2 0.229 4.189 3.960 0.000 0.000 0.212 148 G HA3 0.229 4.189 3.960 0.000 0.000 0.212 148 G C 1.145 176.042 174.900 -0.005 0.000 1.141 148 G CA 0.027 45.118 45.100 -0.014 0.000 0.797 148 G HN 0.614 nan 8.290 nan 0.000 0.531 149 G N 0.096 108.890 108.800 -0.009 0.000 2.134 149 G HA2 -0.206 3.754 3.960 0.000 0.000 0.209 149 G HA3 -0.206 3.754 3.960 0.000 0.000 0.209 149 G C 0.721 175.607 174.900 -0.024 0.000 0.993 149 G CA 0.526 45.622 45.100 -0.007 0.000 0.669 149 G HN 0.496 nan 8.290 nan 0.000 0.519 150 E N -1.280 118.900 120.200 -0.032 0.000 2.250 150 E HA 0.215 4.565 4.350 0.000 0.000 0.192 150 E C 0.508 177.070 176.600 -0.063 0.000 0.986 150 E CA 0.311 56.686 56.400 -0.042 0.000 0.849 150 E CB 0.423 30.100 29.700 -0.038 0.000 0.797 150 E HN 0.318 nan 8.360 nan 0.000 0.482 151 L N 0.744 121.922 121.223 -0.074 0.000 2.334 151 L HA 0.176 4.516 4.340 0.000 0.000 0.276 151 L C 0.149 176.955 176.870 -0.106 0.000 1.014 151 L CA 0.156 54.931 54.840 -0.108 0.000 0.815 151 L CB 1.795 43.778 42.059 -0.126 0.000 1.268 151 L HN -0.162 nan 8.230 nan 0.000 0.428 152 D N 0.830 121.148 120.400 -0.137 0.000 2.162 152 D HA 0.089 4.729 4.640 0.000 0.000 0.205 152 D C -0.040 176.180 176.300 -0.134 0.000 0.964 152 D CA 0.953 54.871 54.000 -0.136 0.000 0.847 152 D CB 0.603 41.295 40.800 -0.180 0.000 0.988 152 D HN 0.163 nan 8.370 nan 0.000 0.480 153 V N -0.826 118.973 119.914 -0.192 0.000 3.188 153 V HA 0.750 4.870 4.120 0.000 0.000 0.305 153 V C -1.637 174.332 176.094 -0.209 0.000 1.232 153 V CA -0.935 61.269 62.300 -0.159 0.000 1.043 153 V CB 2.181 33.901 31.823 -0.170 0.000 1.068 153 V HN 0.090 nan 8.190 nan 0.000 0.439 154 A N 3.863 126.557 122.820 -0.211 0.000 2.449 154 A HA 0.861 5.181 4.320 0.000 0.000 0.302 154 A C -1.438 176.036 177.584 -0.184 0.000 1.048 154 A CA -0.522 51.368 52.037 -0.245 0.000 0.708 154 A CB 1.464 20.248 19.000 -0.361 0.000 1.274 154 A HN 0.549 nan 8.150 nan 0.000 0.410 155 I N 3.295 123.765 120.570 -0.167 0.000 2.307 155 I HA 0.470 4.640 4.170 0.000 0.000 0.289 155 I C 0.132 176.032 176.117 -0.362 0.000 1.021 155 I CA -0.293 60.914 61.300 -0.154 0.000 1.224 155 I CB 0.186 38.157 38.000 -0.048 0.000 1.376 155 I HN 0.545 nan 8.210 nan 0.000 0.470 156 V N 4.033 123.732 119.914 -0.359 0.000 3.160 156 V HA 0.572 4.692 4.120 0.000 0.000 0.310 156 V C -0.830 175.143 176.094 -0.201 0.000 1.181 156 V CA -1.081 60.880 62.300 -0.564 0.000 1.047 156 V CB 1.880 33.423 31.823 -0.466 0.000 1.068 156 V HN 0.401 nan 8.190 nan 0.000 0.441 157 Y N 0.177 120.558 120.300 0.135 0.000 2.397 157 Y HA 0.362 4.912 4.550 0.000 0.000 0.335 157 Y C 0.869 176.863 175.900 0.156 0.000 1.213 157 Y CA 0.142 58.346 58.100 0.173 0.000 1.391 157 Y CB 0.330 38.924 38.460 0.224 0.000 1.293 157 Y HN 0.826 nan 8.280 nan 0.000 0.557 158 D N 3.726 124.289 120.400 0.272 0.000 2.600 158 D HA 0.262 4.902 4.640 0.000 0.000 0.226 158 D C -1.332 175.059 176.300 0.151 0.000 1.119 158 D CA 0.387 54.493 54.000 0.176 0.000 1.051 158 D CB -0.900 39.970 40.800 0.117 0.000 1.106 158 D HN 0.401 nan 8.370 nan 0.000 0.491 159 L N 1.337 122.668 121.223 0.180 0.000 2.482 159 L HA 0.268 4.608 4.340 0.000 0.000 0.263 159 L C -0.142 176.790 176.870 0.104 0.000 0.957 159 L CA -1.059 53.851 54.840 0.117 0.000 0.836 159 L CB 2.231 44.342 42.059 0.087 0.000 1.324 159 L HN -0.098 nan 8.230 nan 0.000 0.406 160 D N 1.706 122.132 120.400 0.043 0.000 2.701 160 D HA -0.143 4.497 4.640 0.000 0.000 0.235 160 D C -0.166 176.101 176.300 -0.056 0.000 1.155 160 D CA 0.785 54.780 54.000 -0.009 0.000 0.649 160 D CB -0.657 40.131 40.800 -0.021 0.000 1.050 160 D HN 0.125 nan 8.370 nan 0.000 0.425 161 L N -0.306 120.895 121.223 -0.037 0.000 2.483 161 L HA 0.140 4.480 4.340 0.000 0.000 0.275 161 L C 1.579 178.290 176.870 -0.264 0.000 1.220 161 L CA 0.356 55.130 54.840 -0.109 0.000 0.833 161 L CB 0.137 42.208 42.059 0.021 0.000 1.102 161 L HN -0.022 nan 8.230 nan 0.000 0.490 162 S N 2.922 118.274 115.700 -0.580 0.000 2.566 162 S HA 0.186 4.656 4.470 0.000 0.000 0.280 162 S C -2.042 172.464 174.600 -0.158 0.000 1.343 162 S CA -0.669 57.244 58.200 -0.478 0.000 1.036 162 S CB 0.371 63.022 63.200 -0.915 0.000 0.866 162 S HN 0.513 nan 8.310 nan 0.000 0.526 163 P HA 0.266 nan 4.420 nan 0.000 0.282 163 P C 0.094 177.401 177.300 0.012 0.000 1.249 163 P CA -0.015 63.080 63.100 -0.008 0.000 0.806 163 P CB 1.028 32.721 31.700 -0.011 0.000 0.984 164 E N 0.425 120.682 120.200 0.095 0.000 4.061 164 E HA -0.099 4.251 4.350 0.000 0.000 0.429 164 E C -1.376 175.524 176.600 0.499 0.000 0.497 164 E CA 0.110 56.662 56.400 0.253 0.000 1.537 164 E CB -1.410 28.431 29.700 0.236 0.000 1.987 164 E HN 0.362 nan 8.360 nan 0.000 0.356 165 W N 2.677 123.961 121.300 -0.027 0.000 2.554 165 W HA 0.523 5.183 4.660 0.000 0.000 0.324 165 W C 0.079 176.422 176.519 -0.293 0.000 1.018 165 W CA -0.608 56.660 57.345 -0.129 0.000 1.243 165 W CB 1.368 30.775 29.460 -0.088 0.000 1.345 165 W HN -0.038 nan 8.180 nan 0.000 0.441 166 Q N 1.827 121.372 119.800 -0.424 0.000 2.259 166 Q HA 0.622 4.962 4.340 0.000 0.000 0.246 166 Q C 0.290 175.716 176.000 -0.957 0.000 0.920 166 Q CA 0.126 55.510 55.803 -0.697 0.000 0.895 166 Q CB 2.021 30.233 28.738 -0.878 0.000 1.220 166 Q HN 0.571 nan 8.270 nan 0.000 0.439 167 T N -2.399 111.791 114.554 -0.608 0.000 2.894 167 T HA 0.657 5.007 4.350 0.000 0.000 0.309 167 T C -1.063 173.553 174.700 -0.141 0.000 1.208 167 T CA -0.853 61.022 62.100 -0.374 0.000 1.016 167 T CB 1.535 70.324 68.868 -0.130 0.000 1.192 167 T HN 0.339 nan 8.240 nan 0.000 0.491 168 V N 2.209 122.128 119.914 0.009 0.000 2.733 168 V HA 0.751 4.871 4.120 0.000 0.000 0.306 168 V C -2.981 173.153 176.094 0.066 0.000 1.084 168 V CA -2.188 60.159 62.300 0.079 0.000 0.905 168 V CB 2.200 34.122 31.823 0.165 0.000 1.010 168 V HN 0.899 nan 8.190 nan 0.000 0.424 169 P HA 0.565 nan 4.420 nan 0.000 0.276 169 P C -1.136 176.183 177.300 0.032 0.000 1.252 169 P CA -0.386 62.739 63.100 0.041 0.000 0.802 169 P CB 0.986 32.710 31.700 0.040 0.000 1.035 173 R N 2.531 123.072 120.500 0.068 0.000 2.628 173 R HA 0.461 4.801 4.340 0.000 0.000 0.288 173 R C -0.631 175.702 176.300 0.055 0.000 0.980 173 R CA -1.029 55.110 56.100 0.066 0.000 0.891 173 R CB 2.242 32.595 30.300 0.088 0.000 1.188 173 R HN 0.814 nan 8.270 nan 0.000 0.450 174 E N 4.300 124.532 120.200 0.054 0.000 2.313 174 E HA 0.283 4.633 4.350 0.000 0.000 0.276 174 E C -1.854 174.784 176.600 0.064 0.000 1.031 174 E CA -1.592 54.842 56.400 0.056 0.000 0.857 174 E CB 0.785 30.516 29.700 0.053 0.000 1.040 174 E HN 0.203 nan 8.360 nan 0.000 0.408 178 V N 5.805 125.776 119.914 0.096 0.000 2.588 178 V HA 0.835 4.955 4.120 0.000 0.000 0.304 178 V C -1.299 174.828 176.094 0.054 0.000 1.042 178 V CA -0.214 62.117 62.300 0.052 0.000 0.877 178 V CB 1.649 33.489 31.823 0.028 0.000 0.996 178 V HN 0.737 nan 8.190 nan 0.000 0.425 179 L N 5.559 126.789 121.223 0.012 0.000 2.354 179 L HA 0.813 5.153 4.340 0.000 0.000 0.264 179 L C 0.887 177.784 176.870 0.045 0.000 1.008 179 L CA -0.519 54.314 54.840 -0.013 0.000 0.819 179 L CB 2.119 44.095 42.059 -0.137 0.000 1.339 179 L HN 0.785 nan 8.230 nan 0.000 0.420 180 G N -0.118 108.738 108.800 0.093 0.000 2.569 180 G HA2 0.361 4.321 3.960 0.000 0.000 0.249 180 G HA3 0.361 4.321 3.960 0.000 0.000 0.249 180 G C 0.882 175.831 174.900 0.080 0.000 1.216 180 G CA 0.215 45.366 45.100 0.085 0.000 0.845 180 G HN 0.856 nan 8.290 nan 0.000 0.568 181 A N -0.115 122.739 122.820 0.057 0.000 2.024 181 A HA -0.008 4.312 4.320 0.000 0.000 0.220 181 A C 1.802 179.415 177.584 0.048 0.000 1.164 181 A CA 1.575 53.640 52.037 0.046 0.000 0.643 181 A CB -0.107 18.914 19.000 0.034 0.000 0.806 181 A HN 0.686 nan 8.150 nan 0.000 0.451 182 E N -1.415 118.816 120.200 0.051 0.000 2.501 182 E HA 0.066 4.416 4.350 0.000 0.000 0.201 182 E C -0.374 176.244 176.600 0.031 0.000 1.016 182 E CA -0.380 56.039 56.400 0.032 0.000 0.920 182 E CB 0.019 29.727 29.700 0.014 0.000 1.023 182 E HN 0.794 nan 8.360 nan 0.000 0.474 183 H N 1.849 120.902 119.070 -0.027 0.000 3.064 183 H HA -0.044 4.512 4.556 0.000 0.000 0.329 183 H C -1.410 173.868 175.328 -0.083 0.000 1.020 183 H CA -0.741 55.267 56.048 -0.067 0.000 1.402 183 H CB 0.925 30.648 29.762 -0.065 0.000 1.379 183 H HN -0.103 nan 8.280 nan 0.000 0.594 184 P HA -0.252 nan 4.420 nan 0.000 0.219 184 P C 0.790 178.110 177.300 0.034 0.000 1.153 184 P CA 1.605 64.629 63.100 -0.128 0.000 0.865 184 P CB 0.159 31.719 31.700 -0.234 0.000 0.788 185 L N -2.965 118.393 121.223 0.224 0.000 2.640 185 L HA 0.282 4.622 4.340 0.000 0.000 0.230 185 L C 2.171 179.069 176.870 0.045 0.000 1.123 185 L CA 0.284 55.194 54.840 0.118 0.000 0.900 185 L CB -0.504 41.598 42.059 0.072 0.000 1.146 185 L HN -0.123 nan 8.230 nan 0.000 0.484 186 A N 0.627 123.489 122.820 0.070 0.000 2.014 186 A HA 0.014 4.334 4.320 0.000 0.000 0.218 186 A C 2.083 179.679 177.584 0.019 0.000 1.163 186 A CA 1.472 53.526 52.037 0.028 0.000 0.652 186 A CB -0.525 18.505 19.000 0.049 0.000 0.808 186 A HN 0.395 nan 8.150 nan 0.000 0.449 187 G N -0.924 107.889 108.800 0.022 0.000 3.189 187 G HA2 0.394 4.354 3.960 0.000 0.000 0.225 187 G HA3 0.394 4.354 3.960 0.000 0.000 0.225 187 G C 0.031 174.936 174.900 0.008 0.000 1.159 187 G CA 0.150 45.258 45.100 0.014 0.000 0.763 187 G HN 0.197 nan 8.290 nan 0.000 0.549 188 V N 1.399 121.317 119.914 0.006 0.000 2.383 188 V HA 0.213 4.333 4.120 0.000 0.000 0.275 188 V C -0.113 175.980 176.094 -0.002 0.000 1.036 188 V CA -1.247 61.053 62.300 0.001 0.000 0.889 188 V CB 1.489 33.311 31.823 -0.001 0.000 0.985 188 V HN 0.113 nan 8.190 nan 0.000 0.459 189 D N 2.857 123.257 120.400 -0.000 0.000 2.368 189 D HA 0.462 5.102 4.640 0.000 0.000 0.240 189 D C 0.633 176.932 176.300 -0.002 0.000 1.169 189 D CA 1.769 55.769 54.000 0.000 0.000 0.906 189 D CB 1.616 42.417 40.800 0.002 0.000 1.187 189 D HN 0.967 nan 8.370 nan 0.000 0.435 190 G N 1.679 110.478 108.800 -0.001 0.000 2.796 190 G HA2 -0.155 3.805 3.960 0.000 0.000 0.571 190 G HA3 -0.155 3.805 3.960 0.000 0.000 0.571 190 G C -2.584 172.312 174.900 -0.006 0.000 1.370 190 G CA -0.689 44.410 45.100 -0.002 0.000 0.856 190 G HN 0.456 nan 8.290 nan 0.000 0.538 191 P HA 0.446 nan 4.420 nan 0.000 0.272 191 P C -0.134 177.153 177.300 -0.021 0.000 1.240 191 P CA -0.234 62.861 63.100 -0.008 0.000 0.791 191 P CB 1.359 33.059 31.700 -0.002 0.000 0.978 192 V N 2.350 122.244 119.914 -0.034 0.000 2.435 192 V HA 0.303 4.423 4.120 0.000 0.000 0.290 192 V C 0.297 176.355 176.094 -0.060 0.000 1.030 192 V CA -0.974 61.290 62.300 -0.060 0.000 0.881 192 V CB 0.732 32.495 31.823 -0.100 0.000 0.983 192 V HN 0.400 nan 8.190 nan 0.000 0.445 193 R N 5.576 126.038 120.500 -0.062 0.000 2.347 193 R HA 0.182 4.522 4.340 0.000 0.000 0.304 193 R C 0.537 176.783 176.300 -0.089 0.000 1.072 193 R CA -0.510 55.560 56.100 -0.050 0.000 0.980 193 R CB 0.831 31.108 30.300 -0.038 0.000 0.986 193 R HN 0.650 nan 8.270 nan 0.000 0.448 194 L N 3.430 124.635 121.223 -0.030 0.000 2.079 194 L HA -0.210 4.130 4.340 0.000 0.000 0.210 194 L C 2.438 179.289 176.870 -0.032 0.000 1.081 194 L CA 2.128 56.973 54.840 0.008 0.000 0.752 194 L CB -0.747 41.445 42.059 0.222 0.000 0.896 194 L HN 0.886 nan 8.230 nan 0.000 0.433 195 A N -0.852 121.978 122.820 0.016 0.000 1.948 195 A HA -0.252 4.069 4.320 0.000 0.000 0.220 195 A C 1.960 179.376 177.584 -0.280 0.000 1.177 195 A CA 2.035 53.990 52.037 -0.137 0.000 0.636 195 A CB -0.658 18.332 19.000 -0.017 0.000 0.815 195 A HN 0.426 nan 8.150 nan 0.000 0.449 196 D N -0.535 119.749 120.400 -0.194 0.000 2.310 196 D HA -0.012 4.628 4.640 0.000 0.000 0.212 196 D C 1.434 177.639 176.300 -0.157 0.000 0.965 196 D CA 0.729 54.639 54.000 -0.149 0.000 0.879 196 D CB -0.078 40.671 40.800 -0.086 0.000 0.921 196 D HN 0.489 nan 8.370 nan 0.000 0.510 197 L N -0.169 120.846 121.223 -0.347 0.000 2.640 197 L HA 0.252 4.592 4.340 0.000 0.000 0.230 197 L C 2.184 178.798 176.870 -0.427 0.000 1.123 197 L CA -0.066 54.517 54.840 -0.428 0.000 0.900 197 L CB 0.106 41.468 42.059 -1.162 0.000 1.146 197 L HN -0.109 nan 8.230 nan 0.000 0.484 198 A N 0.331 122.718 122.820 -0.723 0.000 1.940 198 A HA -0.184 4.136 4.320 0.000 0.000 0.219 198 A C 2.047 179.440 177.584 -0.317 0.000 1.176 198 A CA 1.572 53.030 52.037 -0.966 0.000 0.631 198 A CB -0.147 18.177 19.000 -1.127 0.000 0.814 198 A HN 0.304 nan 8.150 nan 0.000 0.446 199 E N -0.057 119.970 120.200 -0.289 0.000 2.478 199 E HA 0.038 4.388 4.350 0.000 0.000 0.194 199 E C -0.184 176.306 176.600 -0.184 0.000 1.045 199 E CA 0.112 56.371 56.400 -0.234 0.000 0.868 199 E CB -0.179 29.341 29.700 -0.300 0.000 0.885 199 E HN 0.654 nan 8.360 nan 0.000 0.505 200 H N 1.395 120.531 119.070 0.110 0.000 2.502 200 H HA 0.212 4.768 4.556 0.000 0.000 0.327 200 H C -1.787 173.787 175.328 0.410 0.000 1.099 200 H CA -2.011 54.182 56.048 0.243 0.000 1.323 200 H CB 0.770 30.699 29.762 0.278 0.000 1.450 200 H HN -0.025 nan 8.280 nan 0.000 0.502 204 L N 5.461 126.594 121.223 -0.150 0.000 2.282 204 L HA 0.699 5.039 4.340 0.000 0.000 0.288 204 L C -0.425 176.359 176.870 -0.142 0.000 1.033 204 L CA -0.325 54.413 54.840 -0.170 0.000 0.807 204 L CB 1.408 43.383 42.059 -0.140 0.000 1.209 204 L HN 0.697 nan 8.230 nan 0.000 0.423 205 L N 5.274 126.407 121.223 -0.150 0.000 2.454 205 L HA 0.240 4.580 4.340 0.000 0.000 0.284 205 L C -0.077 176.748 176.870 -0.076 0.000 1.139 205 L CA 0.405 55.171 54.840 -0.123 0.000 0.911 205 L CB -0.283 41.697 42.059 -0.133 0.000 1.262 205 L HN 0.612 nan 8.230 nan 0.000 0.453 206 D N 5.179 125.537 120.400 -0.069 0.000 2.558 206 D HA 0.336 4.976 4.640 0.000 0.000 0.221 206 D C -0.682 175.594 176.300 -0.040 0.000 1.143 206 D CA 0.077 54.045 54.000 -0.053 0.000 1.010 206 D CB 0.416 41.186 40.800 -0.051 0.000 1.068 206 D HN 0.561 nan 8.370 nan 0.000 0.511 207 A N 4.098 126.900 122.820 -0.031 0.000 2.855 207 A HA 0.472 4.792 4.320 0.000 0.000 0.313 207 A C -2.683 174.865 177.584 -0.061 0.000 1.173 207 A CA -1.272 50.749 52.037 -0.025 0.000 0.753 207 A CB 0.993 20.010 19.000 0.029 0.000 1.200 207 A HN 0.211 nan 8.150 nan 0.000 0.442 208 P HA 0.133 nan 4.420 nan 0.000 0.266 208 P C -2.015 175.124 177.300 -0.269 0.000 1.195 208 P CA -0.675 62.346 63.100 -0.131 0.000 0.768 208 P CB 0.550 32.183 31.700 -0.113 0.000 0.838 209 P HA -0.006 nan 4.420 nan 0.000 0.256 209 P C 0.919 178.184 177.300 -0.058 0.000 1.384 209 P CA 0.358 63.405 63.100 -0.089 0.000 0.879 209 P CB -0.179 31.510 31.700 -0.019 0.000 1.403 210 S N -0.903 114.755 115.700 -0.071 0.000 2.383 210 S HA -0.137 4.333 4.470 0.000 0.000 0.227 210 S C 1.711 176.310 174.600 -0.002 0.000 1.026 210 S CA 1.668 59.828 58.200 -0.067 0.000 0.981 210 S CB -1.780 61.391 63.200 -0.048 0.000 0.818 210 S HN 0.128 nan 8.310 nan 0.000 0.472 211 T N 2.902 117.441 114.554 -0.025 0.000 2.652 211 T HA -0.134 4.216 4.350 0.000 0.000 0.267 211 T C 1.721 176.403 174.700 -0.029 0.000 1.039 211 T CA 1.907 63.988 62.100 -0.032 0.000 1.153 211 T CB -0.863 67.978 68.868 -0.044 0.000 0.863 211 T HN 0.646 nan 8.240 nan 0.000 0.428 212 N N -0.023 118.664 118.700 -0.022 0.000 2.142 212 N HA -0.155 4.585 4.740 0.000 0.000 0.186 212 N C 1.982 177.473 175.510 -0.032 0.000 1.023 212 N CA 0.781 53.812 53.050 -0.031 0.000 0.852 212 N CB -0.247 38.226 38.487 -0.024 0.000 0.998 212 N HN 0.452 nan 8.380 nan 0.000 0.424 213 H N 1.505 120.532 119.070 -0.073 0.000 2.319 213 H HA -0.061 4.495 4.556 0.000 0.000 0.297 213 H C 0.859 176.146 175.328 -0.069 0.000 1.097 213 H CA 1.507 57.511 56.048 -0.074 0.000 1.285 213 H CB -0.183 29.520 29.762 -0.097 0.000 1.368 213 H HN 0.176 nan 8.280 nan 0.000 0.495 217 V N 0.970 120.701 119.914 -0.305 0.000 2.453 217 V HA -0.174 3.946 4.120 0.000 0.000 0.247 217 V C 2.387 178.335 176.094 -0.243 0.000 1.048 217 V CA 1.701 63.844 62.300 -0.262 0.000 1.049 217 V CB -0.205 31.426 31.823 -0.320 0.000 0.672 217 V HN 0.348 nan 8.190 nan 0.000 0.457 218 C N -0.546 118.555 119.300 -0.333 0.000 2.476 218 C HA -0.101 4.359 4.460 0.000 0.000 0.278 218 C C 2.903 177.493 174.990 -0.665 0.000 1.274 218 C CA 1.212 59.814 59.018 -0.693 0.000 1.713 218 C CB -1.019 26.241 27.740 -0.800 0.000 2.039 218 C HN 0.568 nan 8.230 nan 0.000 0.484 219 R N 1.295 121.563 120.500 -0.386 0.000 2.105 219 R HA -0.175 4.165 4.340 0.000 0.000 0.239 219 R C 1.770 177.978 176.300 -0.153 0.000 1.135 219 R CA 1.781 57.744 56.100 -0.228 0.000 0.967 219 R CB -0.315 29.895 30.300 -0.150 0.000 0.861 219 R HN 0.607 nan 8.270 nan 0.000 0.442 220 E N -0.635 119.475 120.200 -0.150 0.000 2.418 220 E HA -0.088 4.263 4.350 0.000 0.000 0.197 220 E C 1.258 177.824 176.600 -0.057 0.000 1.026 220 E CA 0.756 57.103 56.400 -0.088 0.000 0.862 220 E CB 0.212 29.860 29.700 -0.085 0.000 0.799 220 E HN 0.460 nan 8.360 nan 0.000 0.518 221 A N -0.179 122.593 122.820 -0.079 0.000 2.308 221 A HA 0.392 4.712 4.320 0.000 0.000 0.217 221 A C 1.567 179.230 177.584 0.133 0.000 1.216 221 A CA 0.587 52.643 52.037 0.031 0.000 0.864 221 A CB 0.260 19.314 19.000 0.090 0.000 0.902 221 A HN 0.279 nan 8.150 nan 0.000 0.499 222 G N -1.502 107.334 108.800 0.060 0.000 2.168 222 G HA2 -0.085 3.875 3.960 0.000 0.000 0.197 222 G HA3 -0.085 3.875 3.960 0.000 0.000 0.197 222 G C -0.048 174.980 174.900 0.212 0.000 0.997 222 G CA 0.074 45.248 45.100 0.124 0.000 0.658 222 G HN 1.473 nan 8.290 nan 0.000 0.513 223 F N -1.201 118.758 119.950 0.014 0.000 2.662 223 F HA 0.883 5.410 4.527 0.000 0.000 0.312 223 F C -0.413 175.409 175.800 0.036 0.000 1.113 223 F CA -1.507 56.509 58.000 0.026 0.000 0.951 223 F CB 1.096 40.118 39.000 0.037 0.000 1.344 223 F HN 0.694 nan 8.300 nan 0.000 0.462 224 A N 2.985 125.921 122.820 0.194 0.000 2.288 224 A HA 0.782 5.102 4.320 0.000 0.000 0.320 224 A C -2.675 175.121 177.584 0.354 0.000 1.217 224 A CA -1.756 50.344 52.037 0.105 0.000 0.840 224 A CB 0.079 19.120 19.000 0.069 0.000 1.179 224 A HN 0.612 nan 8.150 nan 0.000 0.504 225 P HA 0.213 nan 4.420 nan 0.000 0.272 225 P C -0.794 176.643 177.300 0.230 0.000 1.230 225 P CA -0.275 63.114 63.100 0.481 0.000 0.788 225 P CB 0.617 32.535 31.700 0.363 0.000 0.949 226 R N 0.974 121.600 120.500 0.211 0.000 2.308 226 R HA 0.289 4.629 4.340 0.000 0.000 0.325 226 R C -0.428 175.891 176.300 0.033 0.000 1.161 226 R CA -0.573 55.588 56.100 0.101 0.000 1.022 226 R CB -0.029 30.331 30.300 0.101 0.000 1.091 226 R HN 0.256 nan 8.270 nan 0.000 0.497 227 V N 3.400 123.304 119.914 -0.017 0.000 2.397 227 V HA 0.040 4.160 4.120 0.000 0.000 0.262 227 V C 1.239 177.268 176.094 -0.109 0.000 1.047 227 V CA 0.307 62.563 62.300 -0.073 0.000 1.003 227 V CB 0.742 32.520 31.823 -0.074 0.000 1.037 227 V HN 0.885 nan 8.190 nan 0.000 0.480 228 A N 4.742 127.485 122.820 -0.127 0.000 2.021 228 A HA 0.202 4.522 4.320 0.000 0.000 0.216 228 A C 0.480 177.661 177.584 -0.671 0.000 1.163 228 A CA 0.960 52.797 52.037 -0.334 0.000 0.676 228 A CB 0.094 18.948 19.000 -0.245 0.000 0.818 228 A HN 0.673 nan 8.150 nan 0.000 0.453 229 Y N -1.681 118.634 120.300 0.025 0.000 2.534 229 Y HA 0.628 5.178 4.550 0.000 0.000 0.345 229 Y C 0.014 175.898 175.900 -0.028 0.000 1.031 229 Y CA -0.966 57.169 58.100 0.060 0.000 1.022 229 Y CB 1.564 40.167 38.460 0.238 0.000 1.292 229 Y HN 0.011 nan 8.280 nan 0.000 0.459 230 R N 0.643 121.201 120.500 0.097 0.000 2.740 230 R HA 0.814 5.154 4.340 0.000 0.000 0.282 230 R C -1.104 175.166 176.300 -0.051 0.000 0.969 230 R CA -0.922 55.172 56.100 -0.010 0.000 0.918 230 R CB 2.461 32.749 30.300 -0.020 0.000 1.175 230 R HN 0.719 nan 8.270 nan 0.000 0.464 231 T N -0.643 113.847 114.554 -0.108 0.000 2.889 231 T HA 0.428 4.778 4.350 0.000 0.000 0.315 231 T C -0.373 174.269 174.700 -0.097 0.000 1.291 231 T CA -0.226 61.792 62.100 -0.137 0.000 1.028 231 T CB 1.778 70.481 68.868 -0.276 0.000 1.235 231 T HN 0.605 nan 8.240 nan 0.000 0.491 232 A N 2.974 125.755 122.820 -0.065 0.000 2.275 232 A HA 0.308 4.628 4.320 0.000 0.000 0.212 232 A C 0.861 178.443 177.584 -0.004 0.000 1.201 232 A CA 0.027 52.047 52.037 -0.028 0.000 0.843 232 A CB -0.321 18.670 19.000 -0.014 0.000 0.873 232 A HN 0.623 nan 8.150 nan 0.000 0.492 233 N N -0.247 118.426 118.700 -0.044 0.000 2.462 233 N HA 0.219 4.959 4.740 0.000 0.000 0.242 233 N C 0.279 175.784 175.510 -0.008 0.000 1.010 233 N CA -0.731 52.309 53.050 -0.017 0.000 0.939 233 N CB 0.063 38.511 38.487 -0.066 0.000 1.127 233 N HN 0.182 nan 8.380 nan 0.000 0.509 234 F N 3.085 122.989 119.950 -0.077 0.000 2.063 234 F HA -0.280 4.247 4.527 0.000 0.000 0.298 234 F C 2.100 177.820 175.800 -0.134 0.000 1.105 234 F CA 2.010 59.965 58.000 -0.074 0.000 1.215 234 F CB 0.248 39.234 39.000 -0.023 0.000 0.972 234 F HN 0.603 nan 8.300 nan 0.000 0.483 235 E N -0.561 119.661 120.200 0.037 0.000 2.152 235 E HA -0.119 4.231 4.350 0.000 0.000 0.192 235 E C 2.008 178.457 176.600 -0.252 0.000 0.983 235 E CA 1.752 58.036 56.400 -0.194 0.000 0.818 235 E CB -0.478 28.905 29.700 -0.529 0.000 0.758 235 E HN 0.371 nan 8.360 nan 0.000 0.467 236 T N 0.357 114.761 114.554 -0.250 0.000 2.684 236 T HA -0.213 4.137 4.350 0.000 0.000 0.267 236 T C 1.849 176.267 174.700 -0.470 0.000 1.036 236 T CA 1.731 63.608 62.100 -0.371 0.000 1.148 236 T CB -0.662 67.931 68.868 -0.458 0.000 0.863 236 T HN 0.363 nan 8.240 nan 0.000 0.436 237 A N 1.957 124.539 122.820 -0.397 0.000 1.873 237 A HA -0.219 4.101 4.320 0.000 0.000 0.218 237 A C 2.402 179.863 177.584 -0.206 0.000 1.193 237 A CA 1.903 53.741 52.037 -0.332 0.000 0.629 237 A CB -0.607 18.175 19.000 -0.363 0.000 0.826 237 A HN 0.464 nan 8.150 nan 0.000 0.447 238 R N -0.794 119.572 120.500 -0.223 0.000 2.075 238 R HA -0.027 4.313 4.340 0.000 0.000 0.232 238 R C 2.517 178.804 176.300 -0.023 0.000 1.126 238 R CA 1.175 57.201 56.100 -0.123 0.000 0.963 238 R CB -0.466 29.765 30.300 -0.115 0.000 0.858 238 R HN 0.525 nan 8.270 nan 0.000 0.435 239 A N 0.886 123.700 122.820 -0.010 0.000 1.898 239 A HA -0.141 4.179 4.320 0.000 0.000 0.216 239 A C 1.834 179.541 177.584 0.204 0.000 1.181 239 A CA 1.090 53.182 52.037 0.092 0.000 0.620 239 A CB -0.546 18.516 19.000 0.105 0.000 0.819 239 A HN 0.148 nan 8.150 nan 0.000 0.442 240 F N 0.192 120.074 119.950 -0.112 0.000 2.091 240 F HA -0.175 4.352 4.527 0.000 0.000 0.299 240 F C 2.562 178.310 175.800 -0.086 0.000 1.103 240 F CA 1.166 59.081 58.000 -0.141 0.000 1.228 240 F CB -1.099 37.782 39.000 -0.199 0.000 0.984 240 F HN 0.034 nan 8.300 nan 0.000 0.477 241 V N -0.154 119.849 119.914 0.149 0.000 2.295 241 V HA -0.242 3.878 4.120 0.000 0.000 0.246 241 V C 2.717 178.856 176.094 0.076 0.000 1.049 241 V CA 1.992 64.350 62.300 0.096 0.000 1.024 241 V CB -1.562 30.298 31.823 0.061 0.000 0.648 241 V HN 0.455 nan 8.190 nan 0.000 0.447 242 G N -0.328 108.509 108.800 0.061 0.000 2.442 242 G HA2 -0.312 3.648 3.960 0.000 0.000 0.219 242 G HA3 -0.312 3.648 3.960 0.000 0.000 0.219 242 G C 1.682 176.604 174.900 0.036 0.000 1.141 242 G CA 0.878 46.009 45.100 0.051 0.000 0.763 242 G HN 0.396 nan 8.290 nan 0.000 0.554 243 R N 0.114 120.624 120.500 0.017 0.000 2.240 243 R HA 0.208 4.548 4.340 0.000 0.000 0.203 243 R C 1.672 177.957 176.300 -0.025 0.000 1.011 243 R CA 0.862 56.948 56.100 -0.023 0.000 1.007 243 R CB -0.236 30.013 30.300 -0.085 0.000 0.911 243 R HN 0.496 nan 8.270 nan 0.000 0.468 244 G N -1.051 107.754 108.800 0.007 0.000 2.154 244 G HA2 -0.179 3.781 3.960 0.000 0.000 0.186 244 G HA3 -0.179 3.781 3.960 0.000 0.000 0.186 244 G C 0.229 175.152 174.900 0.039 0.000 1.000 244 G CA 0.124 45.244 45.100 0.032 0.000 0.664 244 G HN 0.174 nan 8.290 nan 0.000 0.513 245 L N 0.480 121.707 121.223 0.006 0.000 2.478 245 L HA 0.526 4.866 4.340 0.000 0.000 0.223 245 L C 1.663 178.648 176.870 0.193 0.000 1.140 245 L CA 1.855 56.711 54.840 0.027 0.000 0.842 245 L CB -0.675 41.227 42.059 -0.262 0.000 0.953 245 L HN 1.136 nan 8.230 nan 0.000 0.452 246 G N -2.672 106.243 108.800 0.191 0.000 2.324 246 G HA2 0.249 4.209 3.960 0.000 0.000 0.293 246 G HA3 0.249 4.209 3.960 0.000 0.000 0.293 246 G C -1.893 173.160 174.900 0.255 0.000 1.297 246 G CA -0.429 44.806 45.100 0.224 0.000 0.853 246 G HN 0.049 nan 8.290 nan 0.000 0.535 247 W N -0.428 120.947 121.300 0.126 0.000 2.655 247 W HA 0.850 5.510 4.660 0.000 0.000 0.358 247 W C -0.739 175.801 176.519 0.034 0.000 1.100 247 W CA -0.587 56.773 57.345 0.025 0.000 1.195 247 W CB 1.201 30.628 29.460 -0.055 0.000 1.403 247 W HN 0.864 nan 8.180 nan 0.000 0.589 248 T N 1.316 115.988 114.554 0.197 0.000 2.838 248 T HA 0.513 4.863 4.350 0.000 0.000 0.292 248 T C -1.700 173.127 174.700 0.211 0.000 1.113 248 T CA -0.761 61.322 62.100 -0.029 0.000 1.008 248 T CB 1.804 70.594 68.868 -0.130 0.000 1.259 248 T HN 0.424 nan 8.240 nan 0.000 0.520 249 L N 3.638 124.902 121.223 0.067 0.000 2.325 249 L HA 0.669 5.009 4.340 0.000 0.000 0.281 249 L C -1.447 175.440 176.870 0.029 0.000 1.004 249 L CA -0.605 54.319 54.840 0.138 0.000 0.823 249 L CB 0.887 43.054 42.059 0.181 0.000 1.236 249 L HN 0.665 nan 8.230 nan 0.000 0.415 250 L N 4.564 125.811 121.223 0.040 0.000 2.371 250 L HA 0.368 4.708 4.340 0.000 0.000 0.262 250 L C 0.055 176.983 176.870 0.097 0.000 1.006 250 L CA -0.729 54.124 54.840 0.021 0.000 0.818 250 L CB 2.384 44.398 42.059 -0.075 0.000 1.354 250 L HN 0.398 nan 8.230 nan 0.000 0.415 251 L N 0.610 121.911 121.223 0.130 0.000 2.554 251 L HA 0.281 4.621 4.340 0.000 0.000 0.225 251 L C 0.175 177.159 176.870 0.190 0.000 1.104 251 L CA 0.930 55.807 54.840 0.063 0.000 0.866 251 L CB -0.175 41.779 42.059 -0.174 0.000 1.047 251 L HN 0.579 nan 8.230 nan 0.000 0.468 252 Q N -0.649 119.345 119.800 0.324 0.000 2.423 252 Q HA 0.498 4.838 4.340 0.000 0.000 0.278 252 Q C -0.753 175.441 176.000 0.323 0.000 1.097 252 Q CA -0.514 55.461 55.803 0.286 0.000 0.809 252 Q CB 2.216 31.076 28.738 0.204 0.000 1.391 252 Q HN -0.007 nan 8.270 nan 0.000 0.428 253 R N 3.015 123.634 120.500 0.197 0.000 2.412 253 R HA 0.470 4.810 4.340 0.000 0.000 0.304 253 R C -2.383 173.999 176.300 0.137 0.000 1.066 253 R CA -1.721 54.487 56.100 0.179 0.000 0.923 253 R CB 0.815 31.189 30.300 0.123 0.000 1.156 253 R HN 0.495 nan 8.270 nan 0.000 0.513 254 P HA -0.046 nan 4.420 nan 0.000 0.263 254 P C 0.165 177.520 177.300 0.092 0.000 1.175 254 P CA -0.026 63.145 63.100 0.118 0.000 0.761 254 P CB 0.726 32.522 31.700 0.160 0.000 0.794 255 R N 3.240 123.779 120.500 0.066 0.000 2.091 255 R HA -0.075 4.265 4.340 0.000 0.000 0.238 255 R C 0.032 176.365 176.300 0.055 0.000 1.136 255 R CA 1.558 57.690 56.100 0.052 0.000 0.959 255 R CB -0.620 29.702 30.300 0.036 0.000 0.856 255 R HN 0.339 nan 8.270 nan 0.000 0.437 256 V N 1.949 121.900 119.914 0.063 0.000 2.394 256 V HA 0.165 4.285 4.120 0.000 0.000 0.282 256 V C -0.689 175.448 176.094 0.073 0.000 1.031 256 V CA -0.678 61.658 62.300 0.060 0.000 0.881 256 V CB 1.597 33.455 31.823 0.058 0.000 0.982 256 V HN 0.174 nan 8.190 nan 0.000 0.451 257 D N 4.109 124.547 120.400 0.063 0.000 2.845 257 D HA 0.321 4.961 4.640 0.000 0.000 0.235 257 D C -0.367 175.972 176.300 0.064 0.000 1.158 257 D CA 0.501 54.540 54.000 0.064 0.000 0.990 257 D CB 0.579 41.410 40.800 0.052 0.000 1.094 257 D HN 0.265 nan 8.370 nan 0.000 0.486 258 V N 0.147 120.108 119.914 0.079 0.000 3.012 258 V HA 0.402 4.522 4.120 0.000 0.000 0.307 258 V C 0.437 176.598 176.094 0.112 0.000 1.166 258 V CA -0.953 61.397 62.300 0.083 0.000 0.974 258 V CB 2.478 34.347 31.823 0.077 0.000 1.040 258 V HN 0.311 nan 8.190 nan 0.000 0.428 259 T N -0.638 113.985 114.554 0.116 0.000 2.910 259 T HA 0.449 4.799 4.350 0.000 0.000 0.279 259 T C 0.924 175.781 174.700 0.260 0.000 0.989 259 T CA -0.302 61.886 62.100 0.147 0.000 0.968 259 T CB 0.863 69.789 68.868 0.097 0.000 1.135 259 T HN 0.493 nan 8.240 nan 0.000 0.562 260 Y N 0.203 120.536 120.300 0.056 0.000 2.256 260 Y HA -0.136 4.414 4.550 0.000 0.000 0.288 260 Y C 2.664 178.588 175.900 0.040 0.000 1.155 260 Y CA 0.976 59.106 58.100 0.049 0.000 1.203 260 Y CB -0.023 38.469 38.460 0.053 0.000 0.980 260 Y HN 0.714 nan 8.280 nan 0.000 0.530 261 E N -0.777 119.542 120.200 0.199 0.000 2.482 261 E HA -0.004 4.346 4.350 0.000 0.000 0.196 261 E C 1.546 178.195 176.600 0.082 0.000 1.047 261 E CA 0.494 56.962 56.400 0.114 0.000 0.869 261 E CB 0.049 29.803 29.700 0.089 0.000 0.836 261 E HN 0.604 nan 8.360 nan 0.000 0.520 262 G N 1.367 110.222 108.800 0.092 0.000 2.141 262 G HA2 -0.270 3.690 3.960 0.000 0.000 0.242 262 G HA3 -0.270 3.690 3.960 0.000 0.000 0.242 262 G C 0.129 175.062 174.900 0.056 0.000 0.982 262 G CA -0.088 45.052 45.100 0.065 0.000 0.662 262 G HN 0.136 nan 8.290 nan 0.000 0.527 263 L N 1.810 123.069 121.223 0.061 0.000 2.334 263 L HA 0.450 4.791 4.340 0.000 0.000 0.277 263 L C -1.339 175.562 176.870 0.052 0.000 1.075 263 L CA -2.201 52.669 54.840 0.049 0.000 0.804 263 L CB 1.139 43.224 42.059 0.044 0.000 1.174 263 L HN -0.035 nan 8.230 nan 0.000 0.438 264 P HA 0.126 nan 4.420 nan 0.000 0.272 264 P C -0.862 176.465 177.300 0.045 0.000 1.230 264 P CA -0.209 62.918 63.100 0.044 0.000 0.788 264 P CB 1.701 33.422 31.700 0.036 0.000 0.949 265 V N 1.991 121.932 119.914 0.045 0.000 2.735 265 V HA 0.238 4.358 4.120 0.000 0.000 0.310 265 V C -0.211 175.905 176.094 0.037 0.000 1.061 265 V CA -0.859 61.466 62.300 0.042 0.000 0.913 265 V CB 2.597 34.446 31.823 0.043 0.000 1.005 265 V HN 0.215 nan 8.190 nan 0.000 0.428 266 V N 5.629 125.561 119.914 0.031 0.000 2.333 266 V HA 0.390 4.510 4.120 0.000 0.000 0.274 266 V C -0.163 175.942 176.094 0.019 0.000 1.028 266 V CA -0.520 61.794 62.300 0.022 0.000 0.851 266 V CB 1.485 33.316 31.823 0.015 0.000 1.000 266 V HN 0.574 nan 8.190 nan 0.000 0.456 267 V N 5.808 125.737 119.914 0.026 0.000 2.407 267 V HA 0.463 4.583 4.120 0.000 0.000 0.278 267 V C 0.132 176.239 176.094 0.021 0.000 1.037 267 V CA -0.679 61.639 62.300 0.031 0.000 0.900 267 V CB 1.294 33.144 31.823 0.046 0.000 0.983 267 V HN 0.787 nan 8.190 nan 0.000 0.459 268 K N 5.388 125.797 120.400 0.016 0.000 2.378 268 K HA 0.534 4.854 4.320 0.000 0.000 0.252 268 K C -2.749 173.860 176.600 0.015 0.000 0.931 268 K CA -1.816 54.475 56.287 0.006 0.000 0.794 268 K CB 2.485 34.973 32.500 -0.020 0.000 1.181 268 K HN 0.369 nan 8.250 nan 0.000 0.425 269 P HA 0.079 nan 4.420 nan 0.000 0.270 269 P C -0.444 176.864 177.300 0.013 0.000 1.223 269 P CA -0.060 63.053 63.100 0.021 0.000 0.785 269 P CB 0.479 32.190 31.700 0.019 0.000 0.923 270 I N 0.967 121.550 120.570 0.022 0.000 2.371 270 I HA 0.281 4.451 4.170 0.000 0.000 0.290 270 I C 1.051 177.175 176.117 0.011 0.000 1.028 270 I CA -0.537 60.772 61.300 0.014 0.000 1.345 270 I CB 0.843 38.862 38.000 0.032 0.000 1.407 270 I HN 0.366 nan 8.210 nan 0.000 0.501 271 A N 6.539 129.360 122.820 0.000 0.000 2.346 271 A HA 0.213 4.533 4.320 0.000 0.000 0.255 271 A C 0.346 177.935 177.584 0.007 0.000 1.113 271 A CA -0.464 51.573 52.037 0.001 0.000 0.798 271 A CB 0.209 19.205 19.000 -0.007 0.000 1.073 271 A HN 0.662 nan 8.150 nan 0.000 0.502 272 E N 0.893 121.097 120.200 0.007 0.000 2.437 272 E HA 0.168 4.518 4.350 0.000 0.000 0.263 272 E C -2.072 174.535 176.600 0.012 0.000 1.030 272 E CA -0.760 55.646 56.400 0.010 0.000 0.934 272 E CB -0.157 29.548 29.700 0.008 0.000 0.943 272 E HN 0.401 nan 8.360 nan 0.000 0.444 273 P HA 0.186 nan 4.420 nan 0.000 0.287 273 P C -0.683 176.625 177.300 0.014 0.000 1.281 273 P CA -0.370 62.737 63.100 0.011 0.000 0.781 273 P CB 0.640 32.344 31.700 0.008 0.000 0.903 274 K N 4.724 125.134 120.400 0.016 0.000 2.436 274 K HA 0.162 4.482 4.320 0.000 0.000 0.282 274 K C -1.880 174.735 176.600 0.026 0.000 1.044 274 K CA -1.117 55.184 56.287 0.023 0.000 1.028 274 K CB -0.416 32.098 32.500 0.024 0.000 0.919 274 K HN 0.399 nan 8.250 nan 0.000 0.474 275 P HA -0.086 nan 4.420 nan 0.000 0.266 275 P C -0.698 176.638 177.300 0.060 0.000 1.193 275 P CA -0.049 63.076 63.100 0.041 0.000 0.770 275 P CB 0.504 32.242 31.700 0.064 0.000 0.836 276 A N 2.708 125.567 122.820 0.064 0.000 2.498 276 A HA 0.190 4.510 4.320 0.000 0.000 0.239 276 A C 0.848 178.479 177.584 0.079 0.000 1.068 276 A CA 0.037 52.112 52.037 0.064 0.000 0.766 276 A CB -0.336 18.698 19.000 0.056 0.000 1.003 276 A HN 0.509 nan 8.150 nan 0.000 0.497 277 S N 0.648 116.383 115.700 0.058 0.000 2.552 277 S HA 0.275 4.745 4.470 0.000 0.000 0.289 277 S C 0.012 174.639 174.600 0.046 0.000 1.304 277 S CA -0.267 57.964 58.200 0.051 0.000 1.063 277 S CB -0.159 63.067 63.200 0.045 0.000 0.848 277 S HN 0.690 nan 8.310 nan 0.000 0.499 278 V N 4.620 124.549 119.914 0.026 0.000 2.398 278 V HA 0.667 4.787 4.120 0.000 0.000 0.286 278 V C 0.571 176.708 176.094 0.071 0.000 1.026 278 V CA -0.722 61.582 62.300 0.007 0.000 0.868 278 V CB 0.999 32.741 31.823 -0.135 0.000 0.982 278 V HN 1.028 nan 8.190 nan 0.000 0.443 279 A N 4.656 127.532 122.820 0.093 0.000 2.293 279 A HA 0.796 5.116 4.320 0.000 0.000 0.302 279 A C -0.457 177.224 177.584 0.162 0.000 1.119 279 A CA -0.452 51.649 52.037 0.106 0.000 0.823 279 A CB 1.110 20.158 19.000 0.079 0.000 1.097 279 A HN 0.654 nan 8.150 nan 0.000 0.491 280 V N 1.721 121.705 119.914 0.117 0.000 2.459 280 V HA 0.543 4.663 4.120 0.000 0.000 0.295 280 V C -0.326 175.790 176.094 0.037 0.000 1.029 280 V CA -0.423 61.920 62.300 0.072 0.000 0.874 280 V CB 1.393 33.227 31.823 0.018 0.000 0.985 280 V HN 0.702 nan 8.190 nan 0.000 0.438 281 V N 4.899 124.824 119.914 0.018 0.000 2.823 281 V HA 0.549 4.669 4.120 0.000 0.000 0.312 281 V C -0.396 175.702 176.094 0.006 0.000 1.072 281 V CA -0.609 61.706 62.300 0.025 0.000 0.937 281 V CB 2.633 34.482 31.823 0.043 0.000 1.013 281 V HN 0.646 nan 8.190 nan 0.000 0.430 282 V N 5.199 125.144 119.914 0.052 0.000 2.686 282 V HA 0.891 5.011 4.120 0.000 0.000 0.295 282 V C 0.209 176.339 176.094 0.059 0.000 1.057 282 V CA 0.481 62.841 62.300 0.100 0.000 1.012 282 V CB 1.498 33.453 31.823 0.219 0.000 1.006 282 V HN 1.238 nan 8.190 nan 0.000 0.477 283 A N 6.006 128.825 122.820 -0.002 0.000 2.486 283 A HA 0.899 5.219 4.320 0.000 0.000 0.300 283 A C -1.412 176.078 177.584 -0.156 0.000 1.048 283 A CA -0.517 51.362 52.037 -0.263 0.000 0.696 283 A CB 1.308 20.017 19.000 -0.486 0.000 1.278 283 A HN 1.510 nan 8.150 nan 0.000 0.405 284 W N 0.209 121.307 121.300 -0.337 0.000 3.083 284 W HA 0.690 5.350 4.660 0.000 0.000 0.333 284 W C -0.810 175.574 176.519 -0.225 0.000 1.217 284 W CA -0.885 56.281 57.345 -0.299 0.000 1.170 284 W CB 0.513 29.879 29.460 -0.156 0.000 1.437 284 W HN 0.831 nan 8.180 nan 0.000 0.557 285 H N 3.617 122.628 119.070 -0.099 0.000 2.848 285 H HA 0.004 4.560 4.556 0.000 0.000 0.317 285 H C 1.916 177.309 175.328 0.109 0.000 1.046 285 H CA 1.009 57.059 56.048 0.004 0.000 1.470 285 H CB 1.452 31.258 29.762 0.074 0.000 1.483 285 H HN 0.589 nan 8.280 nan 0.000 0.548 286 Q N 3.869 123.551 119.800 -0.198 0.000 2.197 286 Q HA -0.256 4.084 4.340 0.000 0.000 0.207 286 Q C 1.037 176.942 176.000 -0.158 0.000 0.984 286 Q CA 2.157 57.878 55.803 -0.136 0.000 0.869 286 Q CB -0.100 28.571 28.738 -0.112 0.000 0.906 286 Q HN 0.825 nan 8.270 nan 0.000 0.426 287 E N 1.219 121.159 120.200 -0.434 0.000 2.110 287 E HA 0.049 4.399 4.350 0.000 0.000 0.193 287 E C 0.543 177.138 176.600 -0.008 0.000 0.988 287 E CA 0.846 57.139 56.400 -0.178 0.000 0.804 287 E CB -0.249 29.375 29.700 -0.127 0.000 0.745 287 E HN 0.556 nan 8.360 nan 0.000 0.458 288 A N 0.662 123.521 122.820 0.064 0.000 2.555 288 A HA 0.027 4.347 4.320 0.000 0.000 0.233 288 A C 0.049 177.667 177.584 0.056 0.000 1.060 288 A CA 0.448 52.546 52.037 0.103 0.000 0.759 288 A CB 0.227 19.320 19.000 0.155 0.000 0.995 288 A HN 0.069 nan 8.150 nan 0.000 0.506 289 T N 4.236 118.802 114.554 0.019 0.000 2.781 289 T HA 0.386 4.736 4.350 0.000 0.000 0.305 289 T C -0.142 174.524 174.700 -0.056 0.000 1.001 289 T CA -0.372 61.718 62.100 -0.017 0.000 0.950 289 T CB 0.055 68.914 68.868 -0.014 0.000 0.955 289 T HN 0.368 nan 8.240 nan 0.000 0.471 290 L N 4.170 125.327 121.223 -0.111 0.000 2.410 290 L HA 0.277 4.617 4.340 0.000 0.000 0.273 290 L C 1.259 178.049 176.870 -0.134 0.000 1.152 290 L CA 0.028 54.764 54.840 -0.174 0.000 0.855 290 L CB 0.305 42.170 42.059 -0.322 0.000 1.129 290 L HN 0.801 nan 8.230 nan 0.000 0.463 291 S N 4.467 120.095 115.700 -0.121 0.000 2.608 291 S HA 0.197 4.667 4.470 0.000 0.000 0.261 291 S C 1.376 175.915 174.600 -0.102 0.000 1.314 291 S CA -0.331 57.812 58.200 -0.095 0.000 0.992 291 S CB 0.739 63.888 63.200 -0.084 0.000 0.935 291 S HN 0.658 nan 8.310 nan 0.000 0.564 292 R N -0.095 120.357 120.500 -0.081 0.000 2.103 292 R HA -0.107 4.233 4.340 0.000 0.000 0.242 292 R C 2.190 178.432 176.300 -0.096 0.000 1.142 292 R CA 1.886 57.936 56.100 -0.082 0.000 0.960 292 R CB -0.844 29.417 30.300 -0.066 0.000 0.858 292 R HN 0.694 nan 8.270 nan 0.000 0.439 293 V N 0.290 120.155 119.914 -0.083 0.000 2.453 293 V HA -0.069 4.051 4.120 0.000 0.000 0.247 293 V C 2.203 178.265 176.094 -0.054 0.000 1.048 293 V CA 1.889 64.158 62.300 -0.051 0.000 1.049 293 V CB -0.301 31.522 31.823 0.000 0.000 0.672 293 V HN 0.405 nan 8.190 nan 0.000 0.457 294 A N 0.316 123.064 122.820 -0.120 0.000 1.908 294 A HA -0.177 4.143 4.320 0.000 0.000 0.218 294 A C 2.314 179.807 177.584 -0.151 0.000 1.181 294 A CA 1.744 53.676 52.037 -0.176 0.000 0.627 294 A CB -0.628 18.242 19.000 -0.216 0.000 0.818 294 A HN 0.501 nan 8.150 nan 0.000 0.445 295 R N -0.443 119.960 120.500 -0.161 0.000 2.092 295 R HA 0.002 4.342 4.340 0.000 0.000 0.231 295 R C 2.405 178.663 176.300 -0.070 0.000 1.119 295 R CA 1.338 57.339 56.100 -0.164 0.000 0.970 295 R CB -1.238 28.967 30.300 -0.158 0.000 0.864 295 R HN 0.527 nan 8.270 nan 0.000 0.440 296 A N 0.116 122.907 122.820 -0.049 0.000 1.933 296 A HA -0.181 4.139 4.320 0.000 0.000 0.218 296 A C 2.076 179.789 177.584 0.215 0.000 1.175 296 A CA 1.147 53.178 52.037 -0.010 0.000 0.628 296 A CB -0.662 18.125 19.000 -0.354 0.000 0.814 296 A HN 0.319 nan 8.150 nan 0.000 0.444 297 F N 0.490 120.410 119.950 -0.049 0.000 2.075 297 F HA -0.155 4.372 4.527 0.000 0.000 0.297 297 F C 1.966 177.731 175.800 -0.059 0.000 1.113 297 F CA 1.917 59.758 58.000 -0.265 0.000 1.218 297 F CB -0.241 38.340 39.000 -0.699 0.000 0.984 297 F HN 0.173 nan 8.300 nan 0.000 0.472 298 I N 0.109 120.722 120.570 0.071 0.000 2.163 298 I HA -0.329 3.841 4.170 0.000 0.000 0.243 298 I C 2.652 178.762 176.117 -0.011 0.000 1.085 298 I CA 1.567 62.865 61.300 -0.003 0.000 1.347 298 I CB -0.593 37.322 38.000 -0.142 0.000 1.044 298 I HN 0.067 nan 8.210 nan 0.000 0.408 299 R N 0.216 120.730 120.500 0.024 0.000 2.097 299 R HA -0.244 4.096 4.340 0.000 0.000 0.236 299 R C 2.424 178.782 176.300 0.097 0.000 1.135 299 R CA 2.173 58.311 56.100 0.063 0.000 0.934 299 R CB -0.495 29.860 30.300 0.092 0.000 0.846 299 R HN 0.232 nan 8.270 nan 0.000 0.431 300 F N 0.840 120.815 119.950 0.042 0.000 2.095 300 F HA -0.227 4.300 4.527 0.000 0.000 0.298 300 F C 2.021 177.787 175.800 -0.057 0.000 1.104 300 F CA 1.912 59.957 58.000 0.075 0.000 1.232 300 F CB -0.261 38.920 39.000 0.301 0.000 0.987 300 F HN -0.025 nan 8.300 nan 0.000 0.475 301 V N -3.611 116.235 119.914 -0.112 0.000 3.461 301 V HA 0.006 4.126 4.120 0.000 0.000 0.267 301 V C 1.204 177.205 176.094 -0.154 0.000 1.186 301 V CA 1.837 64.007 62.300 -0.216 0.000 1.154 301 V CB -0.903 30.710 31.823 -0.351 0.000 0.802 301 V HN 0.349 nan 8.190 nan 0.000 0.474 302 T N 0.831 115.321 114.554 -0.107 0.000 3.054 302 T HA 0.626 4.976 4.350 0.000 0.000 0.255 302 T C 0.872 175.532 174.700 -0.067 0.000 1.035 302 T CA 0.561 62.627 62.100 -0.056 0.000 0.941 302 T CB 0.306 69.174 68.868 -0.000 0.000 1.026 302 T HN 0.747 nan 8.240 nan 0.000 0.533 303 A N 0.000 122.747 122.820 -0.122 0.000 2.254 303 A HA 0.000 4.320 4.320 0.000 0.000 0.244 303 A CA 0.000 51.971 52.037 -0.110 0.000 0.836 303 A CB 0.000 18.914 19.000 -0.144 0.000 0.831 303 A HN 0.000 nan 8.150 nan 0.000 0.486