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 2px0_1_A DATA FIRST_RESID 109 DATA SEQUENCE PEPLRKAEKL LQETGIKEST KTNTLKKLLR FSVEAGGLTE ENVVGKLQEI DATA SEQUENCE LCDMLPSADK WQEPIHSKYI VLFGSTGAGK TTTLAKLAAI SMLEKHKKIA DATA SEQUENCE FITTDTYRIA AVEQLKTYAE LLQAPLEVCY TKEEFQQAKE LFSEYDHVFV DATA SEQUENCE DTAGRNFKDP QYIDELKETI PFESSIQSFL VLSATAKYED MKHIVKRFSS DATA SEQUENCE VPVNQYIFTK IDETTSLGSV FNILAESKIG VGFMTNGQNV PEDIQTVSPL DATA SEQUENCE GFVRMLCR 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 109 P HA 0.000 nan 4.420 nan 0.000 0.216 109 P C 0.000 177.297 177.300 -0.005 0.000 1.155 109 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 109 P CB 0.000 31.697 31.700 -0.006 0.000 0.726 110 E N -1.969 118.227 120.200 -0.006 0.000 5.055 110 E HA 0.012 4.362 4.350 -0.000 0.000 0.474 110 E C -2.516 174.081 176.600 -0.006 0.000 2.245 110 E CA -0.395 56.002 56.400 -0.005 0.000 2.640 110 E CB -1.413 28.285 29.700 -0.003 0.000 0.910 110 E HN 0.221 nan 8.360 nan 0.000 0.478 111 P HA -0.054 nan 4.420 nan 0.000 0.223 111 P C 1.391 178.686 177.300 -0.009 0.000 1.144 111 P CA 1.004 64.099 63.100 -0.007 0.000 0.783 111 P CB 0.116 31.812 31.700 -0.005 0.000 0.771 112 L N -1.040 120.179 121.223 -0.006 0.000 2.156 112 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 112 L C 2.522 179.384 176.870 -0.012 0.000 1.095 112 L CA 1.501 56.337 54.840 -0.007 0.000 0.770 112 L CB -1.057 41.001 42.059 -0.003 0.000 0.914 112 L HN -0.111 nan 8.230 nan 0.000 0.439 113 R N 0.171 120.664 120.500 -0.011 0.000 2.170 113 R HA -0.233 4.107 4.340 -0.000 0.000 0.242 113 R C 2.301 178.590 176.300 -0.018 0.000 1.145 113 R CA 1.524 57.616 56.100 -0.014 0.000 0.984 113 R CB -0.092 30.201 30.300 -0.012 0.000 0.869 113 R HN 0.311 nan 8.270 nan 0.000 0.455 114 K N 0.014 120.403 120.400 -0.018 0.000 1.985 114 K HA -0.147 4.173 4.320 -0.000 0.000 0.210 114 K C 1.951 178.533 176.600 -0.029 0.000 1.047 114 K CA 1.603 57.876 56.287 -0.023 0.000 0.932 114 K CB -0.280 32.207 32.500 -0.021 0.000 0.716 114 K HN 0.246 nan 8.250 nan 0.000 0.439 115 A N 1.381 124.184 122.820 -0.029 0.000 1.986 115 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 115 A C 1.924 179.484 177.584 -0.040 0.000 1.171 115 A CA 2.211 54.226 52.037 -0.036 0.000 0.640 115 A CB -0.684 18.298 19.000 -0.030 0.000 0.811 115 A HN 0.682 nan 8.150 nan 0.000 0.451 116 E N 0.334 120.515 120.200 -0.031 0.000 2.110 116 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 116 E C 1.982 178.560 176.600 -0.036 0.000 0.988 116 E CA 1.812 58.193 56.400 -0.031 0.000 0.804 116 E CB -0.216 29.470 29.700 -0.023 0.000 0.745 116 E HN 0.607 nan 8.360 nan 0.000 0.458 117 K N 0.384 120.763 120.400 -0.035 0.000 2.062 117 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 117 K C 2.180 178.752 176.600 -0.047 0.000 1.051 117 K CA 1.236 57.502 56.287 -0.036 0.000 0.941 117 K CB -0.154 32.327 32.500 -0.031 0.000 0.719 117 K HN 0.259 nan 8.250 nan 0.000 0.440 118 L N 1.184 122.375 121.223 -0.053 0.000 1.989 118 L HA -0.227 4.113 4.340 -0.000 0.000 0.211 118 L C 2.606 179.426 176.870 -0.083 0.000 1.071 118 L CA 1.234 56.034 54.840 -0.068 0.000 0.749 118 L CB -0.752 41.264 42.059 -0.072 0.000 0.890 118 L HN 0.201 nan 8.230 nan 0.000 0.431 119 L N -0.639 120.532 121.223 -0.086 0.000 2.021 119 L HA -0.275 4.065 4.340 -0.000 0.000 0.215 119 L C 2.980 179.796 176.870 -0.090 0.000 1.074 119 L CA 1.232 56.010 54.840 -0.103 0.000 0.760 119 L CB -0.659 41.346 42.059 -0.090 0.000 0.889 119 L HN 0.383 nan 8.230 nan 0.000 0.433 120 Q N 0.239 119.999 119.800 -0.066 0.000 2.045 120 Q HA -0.265 4.075 4.340 -0.000 0.000 0.206 120 Q C 2.099 178.065 176.000 -0.057 0.000 0.991 120 Q CA 1.871 57.642 55.803 -0.054 0.000 0.851 120 Q CB -0.388 28.326 28.738 -0.040 0.000 0.911 120 Q HN 0.589 nan 8.270 nan 0.000 0.418 121 E N 0.413 120.577 120.200 -0.060 0.000 2.130 121 E HA -0.119 4.231 4.350 -0.000 0.000 0.196 121 E C 0.829 177.386 176.600 -0.071 0.000 0.998 121 E CA 1.177 57.541 56.400 -0.059 0.000 0.806 121 E CB -0.209 29.454 29.700 -0.060 0.000 0.738 121 E HN 0.481 nan 8.360 nan 0.000 0.459 122 T N -2.551 111.946 114.554 -0.096 0.000 2.868 122 T HA 0.254 4.604 4.350 -0.000 0.000 0.292 122 T C 1.223 175.867 174.700 -0.093 0.000 1.028 122 T CA -0.330 61.701 62.100 -0.115 0.000 1.059 122 T CB 1.646 70.409 68.868 -0.175 0.000 0.991 122 T HN 0.058 nan 8.240 nan 0.000 0.531 123 G N 1.131 109.885 108.800 -0.077 0.000 2.776 123 G HA2 0.115 4.075 3.960 -0.000 0.000 0.209 123 G HA3 0.115 4.075 3.960 -0.000 0.000 0.209 123 G C 0.710 175.567 174.900 -0.071 0.000 1.145 123 G CA -0.403 44.668 45.100 -0.049 0.000 0.791 123 G HN 0.752 nan 8.290 nan 0.000 0.530 124 I N 1.436 121.937 120.570 -0.115 0.000 3.075 124 I HA -0.091 4.079 4.170 -0.000 0.000 0.320 124 I C 1.039 177.091 176.117 -0.108 0.000 1.211 124 I CA 0.411 61.628 61.300 -0.137 0.000 1.463 124 I CB -0.158 37.710 38.000 -0.220 0.000 1.308 124 I HN 0.380 nan 8.210 nan 0.000 0.553 125 K N 4.904 125.232 120.400 -0.121 0.000 2.218 125 K HA 0.171 4.491 4.320 -0.000 0.000 0.276 125 K C 0.712 177.276 176.600 -0.061 0.000 1.022 125 K CA -0.605 55.618 56.287 -0.106 0.000 0.946 125 K CB 1.131 33.528 32.500 -0.172 0.000 1.000 125 K HN 0.292 nan 8.250 nan 0.000 0.468 126 E N 1.890 122.066 120.200 -0.039 0.000 2.170 126 E HA -0.338 4.012 4.350 -0.000 0.000 0.229 126 E C 1.823 178.413 176.600 -0.016 0.000 1.074 126 E CA 3.004 59.390 56.400 -0.023 0.000 0.930 126 E CB -0.648 29.046 29.700 -0.009 0.000 0.806 126 E HN 0.859 nan 8.360 nan 0.000 0.478 127 S N -0.941 114.755 115.700 -0.007 0.000 2.392 127 S HA -0.265 4.205 4.470 -0.000 0.000 0.232 127 S C 2.117 176.721 174.600 0.007 0.000 1.041 127 S CA 1.963 60.165 58.200 0.004 0.000 1.026 127 S CB -1.050 62.158 63.200 0.013 0.000 0.845 127 S HN 0.298 nan 8.310 nan 0.000 0.465 128 T N 2.263 116.818 114.554 0.002 0.000 2.812 128 T HA 0.009 4.359 4.350 -0.000 0.000 0.264 128 T C 1.804 176.497 174.700 -0.011 0.000 1.042 128 T CA 1.305 63.415 62.100 0.016 0.000 1.140 128 T CB -0.214 68.675 68.868 0.036 0.000 0.870 128 T HN 0.502 nan 8.240 nan 0.000 0.445 129 K N 0.765 121.143 120.400 -0.036 0.000 2.026 129 K HA -0.072 4.248 4.320 -0.000 0.000 0.208 129 K C 2.639 179.226 176.600 -0.022 0.000 1.048 129 K CA 1.484 57.745 56.287 -0.044 0.000 0.929 129 K CB -0.522 31.947 32.500 -0.051 0.000 0.713 129 K HN 0.215 nan 8.250 nan 0.000 0.439 130 T N 1.598 116.145 114.554 -0.013 0.000 2.624 130 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 130 T C 1.707 176.409 174.700 0.004 0.000 1.041 130 T CA 1.533 63.632 62.100 -0.003 0.000 1.159 130 T CB -0.325 68.544 68.868 0.002 0.000 0.863 130 T HN 0.246 nan 8.240 nan 0.000 0.434 131 N N 0.207 118.912 118.700 0.009 0.000 2.188 131 N HA -0.067 4.673 4.740 -0.000 0.000 0.184 131 N C 1.878 177.399 175.510 0.018 0.000 1.018 131 N CA 1.295 54.357 53.050 0.019 0.000 0.858 131 N CB -0.210 38.295 38.487 0.029 0.000 0.989 131 N HN 0.382 nan 8.380 nan 0.000 0.426 132 T N 1.342 115.900 114.554 0.007 0.000 2.867 132 T HA 0.015 4.365 4.350 -0.000 0.000 0.268 132 T C 2.061 176.761 174.700 -0.001 0.000 1.057 132 T CA 0.455 62.554 62.100 -0.001 0.000 1.136 132 T CB 0.087 68.937 68.868 -0.029 0.000 0.874 132 T HN 0.170 nan 8.240 nan 0.000 0.466 133 L N 0.259 121.481 121.223 -0.002 0.000 2.131 133 L HA -0.002 4.338 4.340 -0.000 0.000 0.206 133 L C 2.657 179.537 176.870 0.016 0.000 1.087 133 L CA 0.834 55.675 54.840 0.002 0.000 0.767 133 L CB -0.269 41.788 42.059 -0.004 0.000 0.917 133 L HN 0.061 nan 8.230 nan 0.000 0.441 134 K N 0.321 120.732 120.400 0.020 0.000 2.057 134 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 134 K C 2.006 178.634 176.600 0.046 0.000 1.049 134 K CA 1.076 57.381 56.287 0.029 0.000 0.931 134 K CB -0.225 32.291 32.500 0.027 0.000 0.714 134 K HN 0.264 nan 8.250 nan 0.000 0.440 135 K N 1.189 121.618 120.400 0.048 0.000 1.985 135 K HA -0.066 4.254 4.320 -0.000 0.000 0.210 135 K C 2.300 178.951 176.600 0.086 0.000 1.047 135 K CA 0.637 56.966 56.287 0.069 0.000 0.932 135 K CB -0.733 31.790 32.500 0.039 0.000 0.716 135 K HN 0.120 nan 8.250 nan 0.000 0.439 136 L N 1.035 122.288 121.223 0.050 0.000 1.971 136 L HA -0.242 4.098 4.340 -0.000 0.000 0.215 136 L C 2.558 179.468 176.870 0.066 0.000 1.072 136 L CA 1.324 56.194 54.840 0.050 0.000 0.758 136 L CB -0.384 41.687 42.059 0.019 0.000 0.889 136 L HN 0.125 nan 8.230 nan 0.000 0.433 137 L N 0.079 121.330 121.223 0.046 0.000 2.083 137 L HA -0.239 4.101 4.340 -0.000 0.000 0.209 137 L C 2.731 179.629 176.870 0.047 0.000 1.083 137 L CA 1.717 56.580 54.840 0.038 0.000 0.752 137 L CB -0.685 41.387 42.059 0.023 0.000 0.899 137 L HN 0.222 nan 8.230 nan 0.000 0.433 138 R N -1.086 119.455 120.500 0.068 0.000 2.070 138 R HA -0.200 4.140 4.340 -0.000 0.000 0.227 138 R C 1.247 177.591 176.300 0.072 0.000 1.147 138 R CA 1.555 57.693 56.100 0.064 0.000 0.924 138 R CB -0.764 29.590 30.300 0.091 0.000 0.827 138 R HN 0.272 nan 8.270 nan 0.000 0.431 139 F N 1.509 121.459 119.950 -0.001 0.000 2.730 139 F HA -0.019 4.508 4.527 0.000 0.000 0.333 139 F C 0.529 176.327 175.800 -0.003 0.000 1.215 139 F CA 0.873 58.873 58.000 -0.001 0.000 1.388 139 F CB 0.185 39.185 39.000 0.000 0.000 1.418 139 F HN 0.275 nan 8.300 nan 0.000 0.576 140 S N -3.457 112.301 115.700 0.097 0.000 2.290 140 S HA 0.007 4.477 4.470 -0.000 0.000 0.266 140 S C 0.692 175.300 174.600 0.013 0.000 0.995 140 S CA 0.412 58.651 58.200 0.065 0.000 1.482 140 S CB -0.384 62.857 63.200 0.068 0.000 1.176 140 S HN 0.084 nan 8.310 nan 0.000 0.599 141 V N 2.755 122.664 119.914 -0.008 0.000 3.506 141 V HA 0.350 4.470 4.120 -0.000 0.000 0.263 141 V C 1.001 177.065 176.094 -0.051 0.000 1.203 141 V CA 1.453 63.740 62.300 -0.022 0.000 1.133 141 V CB 0.162 31.975 31.823 -0.017 0.000 0.802 141 V HN 0.727 nan 8.190 nan 0.000 0.459 142 E N -0.868 119.278 120.200 -0.091 0.000 3.105 142 E HA 0.658 5.008 4.350 -0.000 0.000 0.198 142 E C -0.054 176.442 176.600 -0.173 0.000 0.976 142 E CA 0.392 56.709 56.400 -0.139 0.000 1.219 142 E CB 0.864 30.447 29.700 -0.196 0.000 1.081 142 E HN 0.401 nan 8.360 nan 0.000 0.464 143 A N 0.117 122.882 122.820 -0.092 0.000 3.136 143 A HA 0.779 5.099 4.320 -0.000 0.000 0.299 143 A C 0.739 178.329 177.584 0.011 0.000 1.197 143 A CA -0.305 51.708 52.037 -0.041 0.000 0.640 143 A CB -0.100 18.913 19.000 0.022 0.000 1.440 143 A HN 0.228 nan 8.150 nan 0.000 0.614 144 G N -0.571 108.259 108.800 0.049 0.000 2.121 144 G HA2 0.398 4.358 3.960 -0.000 0.000 0.662 144 G HA3 0.398 4.358 3.960 -0.000 0.000 0.662 144 G C 0.606 175.521 174.900 0.025 0.000 1.317 144 G CA 0.521 45.645 45.100 0.039 0.000 1.197 144 G HN 1.879 nan 8.290 nan 0.000 0.642 145 G N -1.173 107.640 108.800 0.022 0.000 3.164 145 G HA2 0.471 4.431 3.960 -0.000 0.000 0.312 145 G HA3 0.471 4.431 3.960 -0.000 0.000 0.312 145 G C 0.082 174.990 174.900 0.014 0.000 1.530 145 G CA -0.691 44.417 45.100 0.014 0.000 1.079 145 G HN 0.518 nan 8.290 nan 0.000 0.527 146 L N 2.846 124.079 121.223 0.016 0.000 3.515 146 L HA 0.004 4.344 4.340 -0.000 0.000 0.248 146 L C 0.768 177.640 176.870 0.004 0.000 1.499 146 L CA 0.023 54.871 54.840 0.012 0.000 1.101 146 L CB -1.239 40.828 42.059 0.014 0.000 1.434 146 L HN 0.347 nan 8.230 nan 0.000 0.451 147 T N 0.431 114.987 114.554 0.003 0.000 2.822 147 T HA -0.025 4.325 4.350 -0.000 0.000 0.288 147 T C 1.362 176.059 174.700 -0.004 0.000 0.991 147 T CA -0.209 61.891 62.100 -0.001 0.000 1.176 147 T CB 0.659 69.526 68.868 -0.001 0.000 0.951 147 T HN 0.563 nan 8.240 nan 0.000 0.526 148 E N 2.170 122.366 120.200 -0.006 0.000 2.483 148 E HA -0.236 4.114 4.350 -0.000 0.000 0.205 148 E C 1.577 178.170 176.600 -0.011 0.000 1.075 148 E CA 1.111 57.505 56.400 -0.009 0.000 0.889 148 E CB -0.075 29.619 29.700 -0.010 0.000 0.816 148 E HN 0.735 nan 8.360 nan 0.000 0.567 149 E N 1.481 121.675 120.200 -0.009 0.000 2.102 149 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 149 E C 0.500 177.093 176.600 -0.012 0.000 0.971 149 E CA 1.223 57.617 56.400 -0.011 0.000 0.821 149 E CB -0.049 29.645 29.700 -0.009 0.000 0.777 149 E HN 0.540 nan 8.360 nan 0.000 0.460 150 N N -0.345 118.350 118.700 -0.010 0.000 2.328 150 N HA 0.048 4.788 4.740 -0.000 0.000 0.247 150 N C 0.879 176.383 175.510 -0.010 0.000 1.165 150 N CA 0.061 53.105 53.050 -0.010 0.000 0.873 150 N CB 0.826 39.309 38.487 -0.006 0.000 1.125 150 N HN -0.127 nan 8.380 nan 0.000 0.513 151 V N -0.475 119.432 119.914 -0.012 0.000 2.649 151 V HA -0.081 4.039 4.120 -0.000 0.000 0.248 151 V C 1.950 178.031 176.094 -0.021 0.000 1.054 151 V CA 0.957 63.249 62.300 -0.013 0.000 1.073 151 V CB -0.215 31.600 31.823 -0.013 0.000 0.699 151 V HN 0.321 nan 8.190 nan 0.000 0.463 152 V N 1.248 121.146 119.914 -0.026 0.000 3.078 152 V HA -0.043 4.077 4.120 -0.000 0.000 0.265 152 V C 2.399 178.471 176.094 -0.037 0.000 1.122 152 V CA 1.626 63.905 62.300 -0.036 0.000 1.141 152 V CB -1.543 30.257 31.823 -0.038 0.000 0.735 152 V HN 0.545 nan 8.190 nan 0.000 0.498 153 G N 0.093 108.875 108.800 -0.030 0.000 2.425 153 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.213 153 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.213 153 G C 1.649 176.529 174.900 -0.034 0.000 1.201 153 G CA 0.254 45.336 45.100 -0.031 0.000 0.799 153 G HN 0.341 nan 8.290 nan 0.000 0.534 154 K N 0.076 120.458 120.400 -0.030 0.000 2.097 154 K HA 0.055 4.375 4.320 -0.000 0.000 0.205 154 K C 2.351 178.927 176.600 -0.039 0.000 1.050 154 K CA 0.398 56.663 56.287 -0.037 0.000 0.938 154 K CB -0.654 31.831 32.500 -0.025 0.000 0.718 154 K HN 0.302 nan 8.250 nan 0.000 0.442 155 L N 1.951 123.152 121.223 -0.037 0.000 2.261 155 L HA -0.195 4.145 4.340 -0.000 0.000 0.216 155 L C 1.896 178.734 176.870 -0.053 0.000 1.114 155 L CA 1.668 56.481 54.840 -0.045 0.000 0.777 155 L CB -0.183 41.845 42.059 -0.051 0.000 0.910 155 L HN 0.197 nan 8.230 nan 0.000 0.440 156 Q N -1.290 118.481 119.800 -0.048 0.000 2.304 156 Q HA -0.114 4.226 4.340 -0.000 0.000 0.204 156 Q C 1.963 177.948 176.000 -0.025 0.000 0.936 156 Q CA 0.873 56.650 55.803 -0.043 0.000 0.878 156 Q CB -0.113 28.596 28.738 -0.049 0.000 0.983 156 Q HN 0.613 nan 8.270 nan 0.000 0.516 157 E N 1.564 121.743 120.200 -0.036 0.000 2.070 157 E HA -0.218 4.132 4.350 -0.000 0.000 0.197 157 E C 1.961 178.542 176.600 -0.031 0.000 1.004 157 E CA 1.087 57.463 56.400 -0.041 0.000 0.805 157 E CB -0.045 29.619 29.700 -0.059 0.000 0.744 157 E HN 0.283 nan 8.360 nan 0.000 0.451 158 I N 0.804 121.353 120.570 -0.034 0.000 2.099 158 I HA -0.335 3.835 4.170 -0.000 0.000 0.239 158 I C 2.600 178.739 176.117 0.037 0.000 1.066 158 I CA 1.115 62.403 61.300 -0.020 0.000 1.324 158 I CB -0.396 37.590 38.000 -0.025 0.000 1.037 158 I HN 0.232 nan 8.210 nan 0.000 0.401 159 L N -0.106 121.145 121.223 0.046 0.000 2.043 159 L HA -0.330 4.010 4.340 -0.000 0.000 0.212 159 L C 2.853 179.883 176.870 0.268 0.000 1.075 159 L CA 1.387 56.315 54.840 0.147 0.000 0.752 159 L CB -0.656 41.409 42.059 0.011 0.000 0.891 159 L HN 0.492 nan 8.230 nan 0.000 0.432 160 C N 0.412 119.799 119.300 0.145 0.000 2.413 160 C HA -0.195 4.265 4.460 -0.000 0.000 0.276 160 C C 1.874 176.908 174.990 0.073 0.000 1.248 160 C CA 1.022 60.105 59.018 0.108 0.000 1.742 160 C CB -0.893 26.856 27.740 0.014 0.000 2.017 160 C HN 0.477 nan 8.230 nan 0.000 0.481 161 D N -0.341 120.087 120.400 0.047 0.000 2.370 161 D HA 0.012 4.652 4.640 -0.000 0.000 0.256 161 D C 1.463 177.792 176.300 0.049 0.000 1.197 161 D CA 0.691 54.706 54.000 0.025 0.000 0.922 161 D CB -0.102 40.694 40.800 -0.007 0.000 0.911 161 D HN 0.565 nan 8.370 nan 0.000 0.517 162 M N -0.732 118.920 119.600 0.087 0.000 2.304 162 M HA 0.118 4.598 4.480 -0.000 0.000 0.281 162 M C -0.378 175.912 176.300 -0.016 0.000 1.014 162 M CA -0.063 55.279 55.300 0.069 0.000 1.054 162 M CB 1.154 33.859 32.600 0.176 0.000 1.551 162 M HN -0.136 nan 8.290 nan 0.000 0.548 163 L N 1.353 122.581 121.223 0.009 0.000 2.358 163 L HA 0.525 4.865 4.340 -0.000 0.000 0.268 163 L C -2.065 174.894 176.870 0.149 0.000 1.032 163 L CA -2.010 52.854 54.840 0.041 0.000 0.805 163 L CB -0.548 41.628 42.059 0.195 0.000 1.253 163 L HN -0.102 nan 8.230 nan 0.000 0.452 164 P HA 0.020 nan 4.420 nan 0.000 0.266 164 P C -0.178 177.285 177.300 0.271 0.000 1.193 164 P CA -0.189 63.033 63.100 0.203 0.000 0.770 164 P CB 0.241 32.029 31.700 0.147 0.000 0.836 165 S N 1.371 117.156 115.700 0.141 0.000 2.559 165 S HA 0.093 4.563 4.470 -0.000 0.000 0.282 165 S C 1.718 176.380 174.600 0.104 0.000 1.336 165 S CA -0.038 58.209 58.200 0.077 0.000 1.037 165 S CB 0.036 63.263 63.200 0.044 0.000 0.853 165 S HN 0.605 nan 8.310 nan 0.000 0.523 166 A N 2.120 124.920 122.820 -0.035 0.000 1.971 166 A HA -0.281 4.039 4.320 -0.000 0.000 0.222 166 A C 2.010 179.643 177.584 0.080 0.000 1.182 166 A CA 2.110 54.101 52.037 -0.075 0.000 0.649 166 A CB -1.283 17.657 19.000 -0.099 0.000 0.818 166 A HN 1.043 nan 8.150 nan 0.000 0.458 167 D N -0.814 119.633 120.400 0.078 0.000 2.218 167 D HA -0.179 4.461 4.640 -0.000 0.000 0.204 167 D C 1.421 177.793 176.300 0.120 0.000 0.976 167 D CA 1.560 55.609 54.000 0.083 0.000 0.853 167 D CB -0.272 40.559 40.800 0.051 0.000 0.939 167 D HN 0.327 nan 8.370 nan 0.000 0.481 168 K N -0.832 119.677 120.400 0.181 0.000 2.487 168 K HA 0.122 4.442 4.320 -0.000 0.000 0.192 168 K C -0.271 176.431 176.600 0.169 0.000 1.027 168 K CA -0.011 56.360 56.287 0.141 0.000 1.054 168 K CB 0.029 32.591 32.500 0.103 0.000 0.824 168 K HN 0.162 nan 8.250 nan 0.000 0.510 169 W N 0.396 121.677 121.300 -0.032 0.000 2.594 169 W HA 0.307 4.967 4.660 -0.000 0.000 0.365 169 W C 0.173 176.661 176.519 -0.052 0.000 1.196 169 W CA -0.772 56.551 57.345 -0.038 0.000 1.258 169 W CB 0.421 29.863 29.460 -0.030 0.000 1.405 169 W HN -0.065 nan 8.180 nan 0.000 0.640 170 Q N -0.025 119.889 119.800 0.189 0.000 2.411 170 Q HA -0.285 4.055 4.340 -0.000 0.000 0.305 170 Q C -0.137 175.857 176.000 -0.010 0.000 1.273 170 Q CA 0.751 56.564 55.803 0.018 0.000 0.895 170 Q CB -0.939 27.831 28.738 0.053 0.000 1.198 170 Q HN 0.493 nan 8.270 nan 0.000 0.470 171 E N 2.036 122.234 120.200 -0.002 0.000 2.220 171 E HA 0.089 4.439 4.350 -0.000 0.000 0.272 171 E C -1.740 174.877 176.600 0.028 0.000 1.099 171 E CA -1.591 54.834 56.400 0.041 0.000 0.907 171 E CB 0.695 30.422 29.700 0.045 0.000 1.022 171 E HN 0.146 nan 8.360 nan 0.000 0.428 172 P HA 0.004 nan 4.420 nan 0.000 0.272 172 P C -0.068 177.178 177.300 -0.090 0.000 1.254 172 P CA -0.041 63.020 63.100 -0.066 0.000 0.795 172 P CB 0.800 32.396 31.700 -0.174 0.000 1.022 173 I N 2.047 122.587 120.570 -0.049 0.000 2.379 173 I HA 0.026 4.196 4.170 -0.000 0.000 0.290 173 I C 1.559 177.500 176.117 -0.294 0.000 1.063 173 I CA 0.041 61.294 61.300 -0.080 0.000 1.351 173 I CB 0.178 38.144 38.000 -0.058 0.000 1.410 173 I HN 0.417 nan 8.210 nan 0.000 0.505 174 H N 2.908 121.951 119.070 -0.044 0.000 2.143 174 H HA 0.200 4.757 4.556 0.000 0.000 0.238 174 H C 0.890 176.184 175.328 -0.057 0.000 0.914 174 H CA 0.089 56.137 56.048 -0.001 0.000 1.154 174 H CB -0.062 29.724 29.762 0.039 0.000 1.359 174 H HN 0.419 nan 8.280 nan 0.000 0.493 175 S N 1.516 117.265 115.700 0.081 0.000 2.540 175 S HA -0.105 4.365 4.470 -0.000 0.000 0.272 175 S C 1.561 176.103 174.600 -0.097 0.000 1.357 175 S CA 0.385 58.597 58.200 0.020 0.000 1.011 175 S CB 0.941 64.170 63.200 0.049 0.000 0.852 175 S HN 0.398 nan 8.310 nan 0.000 0.535 176 K N 0.101 120.422 120.400 -0.131 0.000 2.296 176 K HA -0.011 4.309 4.320 -0.000 0.000 0.200 176 K C -0.756 175.437 176.600 -0.678 0.000 1.048 176 K CA 0.908 56.970 56.287 -0.375 0.000 0.966 176 K CB 0.076 32.225 32.500 -0.585 0.000 0.754 176 K HN 0.595 nan 8.250 nan 0.000 0.466 177 Y N 0.920 121.200 120.300 -0.032 0.000 2.328 177 Y HA 0.354 4.904 4.550 -0.000 0.000 0.336 177 Y C -0.378 175.483 175.900 -0.064 0.000 0.960 177 Y CA -1.349 56.728 58.100 -0.039 0.000 1.134 177 Y CB 1.287 39.791 38.460 0.072 0.000 1.166 177 Y HN -0.152 nan 8.280 nan 0.000 0.464 178 I N 5.079 125.622 120.570 -0.045 0.000 2.354 178 I HA 0.341 4.511 4.170 -0.000 0.000 0.286 178 I C -0.515 175.699 176.117 0.161 0.000 1.007 178 I CA -0.821 60.481 61.300 0.002 0.000 1.167 178 I CB 1.082 38.895 38.000 -0.313 0.000 1.320 178 I HN 0.299 nan 8.210 nan 0.000 0.458 179 V N 7.309 127.369 119.914 0.244 0.000 2.513 179 V HA 0.525 4.645 4.120 -0.000 0.000 0.299 179 V C 0.045 176.219 176.094 0.133 0.000 1.035 179 V CA -0.618 61.825 62.300 0.239 0.000 0.889 179 V CB 2.625 34.641 31.823 0.322 0.000 0.988 179 V HN 0.413 nan 8.190 nan 0.000 0.440 180 L N 6.032 127.305 121.223 0.083 0.000 2.376 180 L HA 0.653 4.993 4.340 -0.000 0.000 0.275 180 L C -0.999 175.847 176.870 -0.039 0.000 0.987 180 L CA -0.284 54.498 54.840 -0.097 0.000 0.828 180 L CB 1.489 43.541 42.059 -0.011 0.000 1.249 180 L HN 0.695 nan 8.230 nan 0.000 0.409 181 F N 0.457 120.446 119.950 0.065 0.000 2.611 181 F HA 1.022 5.549 4.527 0.000 0.000 0.324 181 F C 0.277 176.012 175.800 -0.108 0.000 1.061 181 F CA -1.145 56.880 58.000 0.042 0.000 0.954 181 F CB 1.928 40.988 39.000 0.100 0.000 1.301 181 F HN 0.538 nan 8.300 nan 0.000 0.482 182 G N -0.247 108.647 108.800 0.157 0.000 2.341 182 G HA2 0.405 4.365 3.960 -0.000 0.000 0.293 182 G HA3 0.405 4.365 3.960 -0.000 0.000 0.293 182 G C -1.418 173.581 174.900 0.164 0.000 1.298 182 G CA -0.647 44.438 45.100 -0.025 0.000 0.868 182 G HN 0.879 nan 8.290 nan 0.000 0.540 183 S N -0.252 115.505 115.700 0.095 0.000 2.553 183 S HA 0.393 4.863 4.470 -0.000 0.000 0.271 183 S C 1.148 175.830 174.600 0.137 0.000 1.362 183 S CA 0.583 58.878 58.200 0.159 0.000 1.010 183 S CB 0.308 63.556 63.200 0.081 0.000 0.865 183 S HN 1.622 nan 8.310 nan 0.000 0.543 184 T N -1.337 113.287 114.554 0.118 0.000 2.919 184 T HA 0.476 4.826 4.350 -0.000 0.000 0.302 184 T C 1.415 176.148 174.700 0.054 0.000 1.031 184 T CA -0.246 61.901 62.100 0.078 0.000 1.127 184 T CB 0.347 69.248 68.868 0.055 0.000 0.952 184 T HN 1.531 nan 8.240 nan 0.000 0.540 185 G N 1.467 110.291 108.800 0.041 0.000 2.225 185 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.272 185 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.272 185 G C 1.123 176.035 174.900 0.019 0.000 0.996 185 G CA 0.444 45.559 45.100 0.024 0.000 0.710 185 G HN 1.452 nan 8.290 nan 0.000 0.522 186 A N -0.647 122.187 122.820 0.023 0.000 1.933 186 A HA 0.446 4.766 4.320 -0.000 0.000 0.218 186 A C 2.381 179.963 177.584 -0.003 0.000 1.175 186 A CA 2.256 54.300 52.037 0.011 0.000 0.628 186 A CB -0.276 18.723 19.000 -0.001 0.000 0.814 186 A HN 2.447 nan 8.150 nan 0.000 0.444 187 G N -1.460 107.333 108.800 -0.011 0.000 2.321 187 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.177 187 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.177 187 G C 0.456 175.330 174.900 -0.043 0.000 1.072 187 G CA 0.376 45.458 45.100 -0.029 0.000 0.768 187 G HN 0.355 nan 8.290 nan 0.000 0.481 188 K N -0.365 120.018 120.400 -0.028 0.000 1.991 188 K HA -0.028 4.292 4.320 -0.000 0.000 0.207 188 K C 2.605 179.183 176.600 -0.037 0.000 1.045 188 K CA 1.888 58.159 56.287 -0.027 0.000 0.937 188 K CB -0.203 32.305 32.500 0.013 0.000 0.720 188 K HN 0.289 nan 8.250 nan 0.000 0.438 189 T N 0.890 115.420 114.554 -0.040 0.000 2.708 189 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 189 T C 1.962 176.580 174.700 -0.138 0.000 1.037 189 T CA 1.860 63.916 62.100 -0.073 0.000 1.146 189 T CB -0.495 68.321 68.868 -0.087 0.000 0.865 189 T HN 0.251 nan 8.240 nan 0.000 0.435 190 T N 1.844 116.315 114.554 -0.139 0.000 2.833 190 T HA -0.097 4.253 4.350 -0.000 0.000 0.269 190 T C 2.203 176.809 174.700 -0.157 0.000 1.054 190 T CA 1.504 63.500 62.100 -0.173 0.000 1.135 190 T CB -0.550 68.241 68.868 -0.127 0.000 0.869 190 T HN 0.427 nan 8.240 nan 0.000 0.466 191 T N 2.314 116.793 114.554 -0.125 0.000 2.851 191 T HA 0.156 4.506 4.350 -0.000 0.000 0.262 191 T C 1.876 176.480 174.700 -0.159 0.000 1.043 191 T CA 0.235 62.249 62.100 -0.143 0.000 1.140 191 T CB -0.287 68.503 68.868 -0.128 0.000 0.872 191 T HN 0.134 nan 8.240 nan 0.000 0.446 192 L N 1.365 122.533 121.223 -0.092 0.000 2.127 192 L HA -0.071 4.269 4.340 -0.000 0.000 0.211 192 L C 2.603 179.437 176.870 -0.059 0.000 1.089 192 L CA 1.893 56.727 54.840 -0.010 0.000 0.757 192 L CB -1.164 40.960 42.059 0.108 0.000 0.899 192 L HN 0.256 nan 8.230 nan 0.000 0.434 193 A N 0.141 122.899 122.820 -0.103 0.000 1.855 193 A HA -0.225 4.095 4.320 -0.000 0.000 0.215 193 A C 2.271 179.789 177.584 -0.109 0.000 1.191 193 A CA 1.632 53.596 52.037 -0.121 0.000 0.613 193 A CB -0.369 18.373 19.000 -0.429 0.000 0.829 193 A HN 0.410 nan 8.150 nan 0.000 0.442 194 K N -0.839 119.466 120.400 -0.158 0.000 2.032 194 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 194 K C 1.787 178.256 176.600 -0.218 0.000 1.048 194 K CA 1.405 57.601 56.287 -0.151 0.000 0.927 194 K CB -0.437 31.970 32.500 -0.155 0.000 0.712 194 K HN 0.287 nan 8.250 nan 0.000 0.441 195 L N 0.762 121.801 121.223 -0.307 0.000 2.187 195 L HA -0.198 4.142 4.340 -0.000 0.000 0.213 195 L C 2.189 178.727 176.870 -0.552 0.000 1.100 195 L CA 1.629 56.235 54.840 -0.391 0.000 0.765 195 L CB -0.638 41.204 42.059 -0.362 0.000 0.904 195 L HN 0.189 nan 8.230 nan 0.000 0.437 196 A N -1.471 120.896 122.820 -0.755 0.000 1.878 196 A HA 0.076 4.396 4.320 -0.000 0.000 0.213 196 A C 2.449 179.794 177.584 -0.399 0.000 1.192 196 A CA 1.102 52.511 52.037 -1.046 0.000 0.619 196 A CB -0.847 17.635 19.000 -0.864 0.000 0.837 196 A HN 0.363 nan 8.150 nan 0.000 0.446 197 A N 0.503 123.218 122.820 -0.175 0.000 1.908 197 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 197 A C 1.996 179.520 177.584 -0.100 0.000 1.181 197 A CA 1.766 53.755 52.037 -0.080 0.000 0.627 197 A CB -0.604 18.392 19.000 -0.007 0.000 0.818 197 A HN 0.420 nan 8.150 nan 0.000 0.445 198 I N 0.039 120.537 120.570 -0.119 0.000 2.163 198 I HA -0.192 3.978 4.170 -0.000 0.000 0.243 198 I C 2.619 178.694 176.117 -0.070 0.000 1.085 198 I CA 1.860 63.106 61.300 -0.091 0.000 1.347 198 I CB -1.724 36.219 38.000 -0.094 0.000 1.044 198 I HN 0.229 nan 8.210 nan 0.000 0.408 199 S N 0.514 116.188 115.700 -0.045 0.000 2.368 199 S HA -0.188 4.282 4.470 -0.000 0.000 0.225 199 S C 1.883 176.478 174.600 -0.008 0.000 1.030 199 S CA 1.590 59.825 58.200 0.058 0.000 0.999 199 S CB -0.212 63.166 63.200 0.295 0.000 0.844 199 S HN 0.427 nan 8.310 nan 0.000 0.459 200 M N 1.178 120.751 119.600 -0.045 0.000 2.153 200 M HA -0.005 4.475 4.480 -0.000 0.000 0.257 200 M C 1.865 178.125 176.300 -0.065 0.000 1.107 200 M CA 1.462 56.737 55.300 -0.041 0.000 1.109 200 M CB -0.538 32.035 32.600 -0.044 0.000 1.240 200 M HN 0.210 nan 8.290 nan 0.000 0.436 201 L N 0.137 121.321 121.223 -0.064 0.000 2.034 201 L HA -0.299 4.041 4.340 -0.000 0.000 0.217 201 L C 2.299 179.074 176.870 -0.159 0.000 1.077 201 L CA 2.017 56.817 54.840 -0.066 0.000 0.769 201 L CB -0.939 41.092 42.059 -0.047 0.000 0.890 201 L HN 0.536 nan 8.230 nan 0.000 0.435 202 E N -0.630 119.458 120.200 -0.186 0.000 2.166 202 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 202 E C 1.746 178.086 176.600 -0.432 0.000 0.967 202 E CA 0.446 56.691 56.400 -0.258 0.000 0.840 202 E CB 0.233 29.857 29.700 -0.127 0.000 0.795 202 E HN 0.376 nan 8.360 nan 0.000 0.470 203 K N 0.258 120.480 120.400 -0.297 0.000 2.387 203 K HA 0.075 4.395 4.320 -0.000 0.000 0.198 203 K C -0.760 175.740 176.600 -0.166 0.000 1.022 203 K CA -0.037 56.120 56.287 -0.217 0.000 1.128 203 K CB 0.427 32.902 32.500 -0.042 0.000 0.853 203 K HN 0.152 nan 8.250 nan 0.000 0.523 204 H N 0.708 119.776 119.070 -0.004 0.000 2.740 204 H HA -0.160 4.396 4.556 -0.000 0.000 0.327 204 H C -0.720 174.588 175.328 -0.034 0.000 1.077 204 H CA 0.814 56.852 56.048 -0.016 0.000 1.088 204 H CB -1.521 28.233 29.762 -0.013 0.000 1.619 204 H HN 0.256 nan 8.280 nan 0.000 0.386 205 K N 1.007 121.423 120.400 0.027 0.000 2.443 205 K HA 0.404 4.724 4.320 -0.000 0.000 0.251 205 K C 0.258 176.844 176.600 -0.023 0.000 0.972 205 K CA -1.002 55.263 56.287 -0.037 0.000 0.833 205 K CB 2.289 34.710 32.500 -0.132 0.000 1.317 205 K HN 0.045 nan 8.250 nan 0.000 0.441 206 K N 2.405 122.778 120.400 -0.045 0.000 2.292 206 K HA 0.213 4.533 4.320 -0.000 0.000 0.290 206 K C -0.259 176.409 176.600 0.114 0.000 1.083 206 K CA -0.277 56.021 56.287 0.018 0.000 0.918 206 K CB 0.200 32.645 32.500 -0.092 0.000 1.089 206 K HN 0.265 nan 8.250 nan 0.000 0.473 207 I N 2.258 122.894 120.570 0.110 0.000 2.577 207 I HA 0.445 4.615 4.170 -0.000 0.000 0.300 207 I C 0.444 176.503 176.117 -0.095 0.000 0.990 207 I CA -0.616 60.704 61.300 0.033 0.000 1.283 207 I CB 1.250 39.201 38.000 -0.082 0.000 1.411 207 I HN 0.583 nan 8.210 nan 0.000 0.515 208 A N 4.704 127.302 122.820 -0.370 0.000 2.556 208 A HA 0.854 5.174 4.320 -0.000 0.000 0.294 208 A C -1.541 175.601 177.584 -0.737 0.000 1.091 208 A CA -0.395 51.166 52.037 -0.792 0.000 0.704 208 A CB 1.536 19.683 19.000 -1.421 0.000 1.300 208 A HN 0.407 nan 8.150 nan 0.000 0.406 209 F N -0.447 119.218 119.950 -0.476 0.000 2.611 209 F HA 0.843 5.370 4.527 0.000 0.000 0.324 209 F C -0.038 175.705 175.800 -0.094 0.000 1.061 209 F CA -0.695 57.221 58.000 -0.139 0.000 0.954 209 F CB 2.176 41.165 39.000 -0.019 0.000 1.301 209 F HN 0.414 nan 8.300 nan 0.000 0.482 210 I N 0.659 121.443 120.570 0.357 0.000 2.753 210 I HA 0.280 4.450 4.170 -0.000 0.000 0.291 210 I C -1.290 175.017 176.117 0.318 0.000 1.425 210 I CA -0.391 61.116 61.300 0.345 0.000 1.039 210 I CB 2.641 40.881 38.000 0.400 0.000 1.349 210 I HN 0.461 nan 8.210 nan 0.000 0.430 211 T N 2.328 117.035 114.554 0.255 0.000 2.924 211 T HA 0.449 4.799 4.350 -0.000 0.000 0.291 211 T C 0.244 175.029 174.700 0.141 0.000 1.045 211 T CA -0.428 61.776 62.100 0.173 0.000 1.015 211 T CB 2.247 71.176 68.868 0.102 0.000 1.103 211 T HN 0.646 nan 8.240 nan 0.000 0.496 212 T N -0.032 114.568 114.554 0.075 0.000 3.009 212 T HA 0.114 4.464 4.350 -0.000 0.000 0.267 212 T C 0.302 174.987 174.700 -0.025 0.000 0.942 212 T CA -0.227 61.880 62.100 0.012 0.000 0.883 212 T CB 0.213 69.072 68.868 -0.015 0.000 1.192 212 T HN 0.586 nan 8.240 nan 0.000 0.524 213 D N 2.302 122.703 120.400 0.002 0.000 2.489 213 D HA 0.080 4.720 4.640 -0.000 0.000 0.237 213 D C 0.641 176.903 176.300 -0.064 0.000 1.212 213 D CA 0.363 54.362 54.000 -0.002 0.000 1.058 213 D CB 0.742 41.556 40.800 0.023 0.000 1.098 213 D HN 0.138 nan 8.370 nan 0.000 0.509 214 T N 2.334 116.814 114.554 -0.122 0.000 3.051 214 T HA -0.097 4.253 4.350 -0.000 0.000 0.255 214 T C 1.336 175.994 174.700 -0.070 0.000 1.085 214 T CA 0.111 62.067 62.100 -0.239 0.000 1.109 214 T CB 0.012 68.570 68.868 -0.517 0.000 0.921 214 T HN 0.431 nan 8.240 nan 0.000 0.488 215 Y N 2.822 123.058 120.300 -0.106 0.000 2.062 215 Y HA 0.086 4.636 4.550 0.000 0.000 0.272 215 Y C 1.255 177.123 175.900 -0.052 0.000 1.117 215 Y CA 0.881 58.941 58.100 -0.068 0.000 1.095 215 Y CB -0.372 38.037 38.460 -0.085 0.000 0.985 215 Y HN -0.060 nan 8.280 nan 0.000 0.479 216 R N 1.897 122.265 120.500 -0.221 0.000 2.494 216 R HA -0.020 4.320 4.340 -0.000 0.000 0.291 216 R C -0.578 175.588 176.300 -0.223 0.000 0.953 216 R CA 0.134 56.069 56.100 -0.274 0.000 1.098 216 R CB -0.554 29.707 30.300 -0.066 0.000 0.911 216 R HN 0.461 nan 8.270 nan 0.000 0.407 217 I N 5.065 125.487 120.570 -0.246 0.000 2.668 217 I HA -0.094 4.076 4.170 -0.000 0.000 0.285 217 I C 1.275 177.336 176.117 -0.093 0.000 1.168 217 I CA 1.402 62.611 61.300 -0.153 0.000 1.424 217 I CB 0.801 38.717 38.000 -0.142 0.000 1.377 217 I HN 1.061 nan 8.210 nan 0.000 0.560 218 A N 4.553 127.334 122.820 -0.064 0.000 3.396 218 A HA -0.298 4.022 4.320 -0.000 0.000 0.267 218 A C 1.876 179.436 177.584 -0.040 0.000 1.139 218 A CA 1.111 53.123 52.037 -0.042 0.000 1.115 218 A CB -1.966 17.011 19.000 -0.039 0.000 1.133 218 A HN 1.012 nan 8.150 nan 0.000 0.920 219 A N -0.711 122.079 122.820 -0.050 0.000 1.917 219 A HA 0.044 4.364 4.320 -0.000 0.000 0.219 219 A C 2.179 179.743 177.584 -0.033 0.000 1.182 219 A CA 2.574 54.585 52.037 -0.043 0.000 0.633 219 A CB -0.837 18.139 19.000 -0.041 0.000 0.819 219 A HN 1.307 nan 8.150 nan 0.000 0.448 220 V N -0.250 119.651 119.914 -0.022 0.000 2.221 220 V HA -0.285 3.835 4.120 -0.000 0.000 0.242 220 V C 2.323 178.413 176.094 -0.006 0.000 1.041 220 V CA 2.297 64.594 62.300 -0.005 0.000 0.995 220 V CB -1.060 30.774 31.823 0.018 0.000 0.635 220 V HN 0.679 nan 8.190 nan 0.000 0.448 221 E N -0.343 119.856 120.200 -0.001 0.000 2.233 221 E HA -0.372 3.978 4.350 -0.000 0.000 0.210 221 E C 2.255 178.852 176.600 -0.006 0.000 1.046 221 E CA 2.145 58.545 56.400 -0.000 0.000 0.844 221 E CB -0.196 29.503 29.700 -0.002 0.000 0.741 221 E HN 0.681 nan 8.360 nan 0.000 0.465 222 Q N -0.244 119.545 119.800 -0.018 0.000 2.062 222 Q HA -0.096 4.244 4.340 -0.000 0.000 0.196 222 Q C 2.276 178.264 176.000 -0.020 0.000 0.967 222 Q CA 0.750 56.540 55.803 -0.022 0.000 0.832 222 Q CB -0.095 28.616 28.738 -0.044 0.000 0.899 222 Q HN 0.194 nan 8.270 nan 0.000 0.442 223 L N 1.096 122.288 121.223 -0.052 0.000 2.201 223 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 223 L C 2.017 178.836 176.870 -0.086 0.000 1.105 223 L CA 1.666 56.449 54.840 -0.094 0.000 0.775 223 L CB -0.256 41.723 42.059 -0.133 0.000 0.913 223 L HN -0.029 nan 8.230 nan 0.000 0.440 224 K N -0.160 120.214 120.400 -0.042 0.000 1.991 224 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 224 K C 1.965 178.553 176.600 -0.021 0.000 1.045 224 K CA 2.048 58.318 56.287 -0.028 0.000 0.937 224 K CB -0.999 31.504 32.500 0.004 0.000 0.720 224 K HN 0.459 nan 8.250 nan 0.000 0.438 225 T N -1.482 113.073 114.554 0.001 0.000 3.139 225 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 225 T C 1.519 176.234 174.700 0.025 0.000 1.164 225 T CA 0.893 62.997 62.100 0.007 0.000 1.075 225 T CB -0.426 68.450 68.868 0.014 0.000 0.904 225 T HN 0.343 nan 8.240 nan 0.000 0.540 226 Y N 0.999 121.232 120.300 -0.111 0.000 2.506 226 Y HA 0.605 5.155 4.550 -0.000 0.000 0.287 226 Y C 2.481 178.298 175.900 -0.137 0.000 1.147 226 Y CA -0.061 57.962 58.100 -0.130 0.000 1.241 226 Y CB -0.535 37.814 38.460 -0.185 0.000 1.279 226 Y HN 0.172 nan 8.280 nan 0.000 0.527 227 A N 0.794 123.425 122.820 -0.316 0.000 2.019 227 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 227 A C 1.932 179.415 177.584 -0.169 0.000 1.164 227 A CA 1.924 53.778 52.037 -0.305 0.000 0.644 227 A CB -0.643 18.234 19.000 -0.205 0.000 0.805 227 A HN 0.668 nan 8.150 nan 0.000 0.449 228 E N -0.152 119.969 120.200 -0.131 0.000 2.077 228 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 228 E C 1.920 178.454 176.600 -0.111 0.000 0.989 228 E CA 1.047 57.402 56.400 -0.074 0.000 0.800 228 E CB -0.289 29.386 29.700 -0.042 0.000 0.746 228 E HN 0.631 nan 8.360 nan 0.000 0.452 229 L N 0.401 121.510 121.223 -0.190 0.000 1.970 229 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 229 L C 2.403 179.153 176.870 -0.200 0.000 1.071 229 L CA 0.716 55.442 54.840 -0.190 0.000 0.751 229 L CB -0.293 41.624 42.059 -0.237 0.000 0.889 229 L HN 0.192 nan 8.230 nan 0.000 0.432 230 L N 0.070 121.098 121.223 -0.324 0.000 2.633 230 L HA -0.093 4.247 4.340 -0.000 0.000 0.235 230 L C 0.975 177.798 176.870 -0.078 0.000 1.163 230 L CA 1.043 55.762 54.840 -0.202 0.000 0.859 230 L CB -0.896 41.030 42.059 -0.222 0.000 0.973 230 L HN 0.317 nan 8.230 nan 0.000 0.451 231 Q N -0.750 119.008 119.800 -0.069 0.000 2.448 231 Q HA -0.195 4.145 4.340 -0.000 0.000 0.357 231 Q C -0.601 175.423 176.000 0.040 0.000 1.443 231 Q CA 0.448 56.246 55.803 -0.008 0.000 0.996 231 Q CB -0.946 27.791 28.738 -0.002 0.000 1.180 231 Q HN 0.568 nan 8.270 nan 0.000 0.338 232 A N 2.347 125.209 122.820 0.070 0.000 2.566 232 A HA 0.925 5.245 4.320 -0.000 0.000 0.292 232 A C -2.761 174.908 177.584 0.143 0.000 1.112 232 A CA -1.101 51.008 52.037 0.121 0.000 0.707 232 A CB 1.543 20.633 19.000 0.150 0.000 1.302 232 A HN 0.259 nan 8.150 nan 0.000 0.409 233 P HA 0.547 nan 4.420 nan 0.000 0.282 233 P C -1.080 176.316 177.300 0.160 0.000 1.249 233 P CA -0.210 62.981 63.100 0.152 0.000 0.806 233 P CB 1.505 33.345 31.700 0.234 0.000 0.984 234 L N 1.442 122.818 121.223 0.256 0.000 2.445 234 L HA 0.490 4.830 4.340 -0.000 0.000 0.262 234 L C -1.122 175.933 176.870 0.309 0.000 0.974 234 L CA -0.486 54.515 54.840 0.269 0.000 0.822 234 L CB 2.300 44.458 42.059 0.166 0.000 1.339 234 L HN 0.234 nan 8.230 nan 0.000 0.409 235 E N 4.029 124.437 120.200 0.347 0.000 2.244 235 E HA 0.325 4.675 4.350 -0.000 0.000 0.260 235 E C -1.006 175.740 176.600 0.243 0.000 0.884 235 E CA -0.473 56.093 56.400 0.277 0.000 0.777 235 E CB 2.630 32.500 29.700 0.284 0.000 1.197 235 E HN 0.353 nan 8.360 nan 0.000 0.416 236 V N 1.852 121.889 119.914 0.205 0.000 2.881 236 V HA 0.227 4.347 4.120 -0.000 0.000 0.303 236 V C 0.141 176.386 176.094 0.252 0.000 1.070 236 V CA -0.202 62.221 62.300 0.205 0.000 1.074 236 V CB 1.070 33.026 31.823 0.221 0.000 1.012 236 V HN 0.781 nan 8.190 nan 0.000 0.482 237 C N 3.604 123.038 119.300 0.222 0.000 2.551 237 C HA 0.477 4.937 4.460 -0.000 0.000 0.332 237 C C 0.128 175.235 174.990 0.195 0.000 1.139 237 C CA -0.770 58.414 59.018 0.276 0.000 1.328 237 C CB 0.882 28.809 27.740 0.311 0.000 1.903 237 C HN 0.885 nan 8.230 nan 0.000 0.459 238 Y N 0.969 121.323 120.300 0.089 0.000 2.507 238 Y HA 0.175 4.725 4.550 -0.000 0.000 0.263 238 Y C 1.789 177.724 175.900 0.059 0.000 1.093 238 Y CA 0.561 58.703 58.100 0.069 0.000 1.285 238 Y CB 0.104 38.597 38.460 0.056 0.000 1.115 238 Y HN 0.761 nan 8.280 nan 0.000 0.533 239 T N -2.570 112.119 114.554 0.225 0.000 2.910 239 T HA 0.284 4.634 4.350 -0.000 0.000 0.287 239 T C 0.917 175.696 174.700 0.131 0.000 1.050 239 T CA -0.821 61.362 62.100 0.138 0.000 1.011 239 T CB 2.230 71.163 68.868 0.109 0.000 1.195 239 T HN 0.158 nan 8.240 nan 0.000 0.540 240 K N 0.353 120.807 120.400 0.090 0.000 2.155 240 K HA -0.064 4.256 4.320 -0.000 0.000 0.203 240 K C 1.469 178.149 176.600 0.132 0.000 1.052 240 K CA 1.320 57.666 56.287 0.099 0.000 0.948 240 K CB -0.267 32.258 32.500 0.041 0.000 0.728 240 K HN 0.615 nan 8.250 nan 0.000 0.448 241 E N 1.922 122.175 120.200 0.088 0.000 2.031 241 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 241 E C 1.971 178.610 176.600 0.065 0.000 0.994 241 E CA 1.571 58.007 56.400 0.060 0.000 0.800 241 E CB -0.132 29.591 29.700 0.039 0.000 0.752 241 E HN 0.421 nan 8.360 nan 0.000 0.447 242 E N 0.051 120.307 120.200 0.094 0.000 2.049 242 E HA -0.226 4.124 4.350 -0.000 0.000 0.198 242 E C 1.913 178.573 176.600 0.101 0.000 1.007 242 E CA 1.212 57.670 56.400 0.096 0.000 0.809 242 E CB -0.300 29.488 29.700 0.147 0.000 0.749 242 E HN 0.196 nan 8.360 nan 0.000 0.450 243 F N 2.040 122.009 119.950 0.032 0.000 2.046 243 F HA -0.279 4.247 4.527 -0.000 0.000 0.297 243 F C 2.580 178.372 175.800 -0.013 0.000 1.123 243 F CA 1.964 59.977 58.000 0.020 0.000 1.199 243 F CB -0.432 38.566 39.000 -0.004 0.000 0.972 243 F HN -0.090 nan 8.300 nan 0.000 0.474 244 Q N 0.600 120.365 119.800 -0.059 0.000 2.173 244 Q HA -0.278 4.062 4.340 -0.000 0.000 0.208 244 Q C 2.229 178.098 176.000 -0.217 0.000 0.989 244 Q CA 2.308 58.008 55.803 -0.171 0.000 0.872 244 Q CB -0.447 28.280 28.738 -0.019 0.000 0.909 244 Q HN 0.653 nan 8.270 nan 0.000 0.420 245 Q N -1.276 118.441 119.800 -0.139 0.000 1.990 245 Q HA -0.112 4.228 4.340 -0.000 0.000 0.200 245 Q C 2.060 177.949 176.000 -0.186 0.000 0.980 245 Q CA 1.445 57.173 55.803 -0.125 0.000 0.832 245 Q CB -0.335 28.358 28.738 -0.075 0.000 0.897 245 Q HN 0.505 nan 8.270 nan 0.000 0.427 246 A N 1.462 124.156 122.820 -0.210 0.000 1.908 246 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 246 A C 1.983 179.444 177.584 -0.205 0.000 1.181 246 A CA 1.856 53.747 52.037 -0.243 0.000 0.627 246 A CB -0.561 18.386 19.000 -0.088 0.000 0.818 246 A HN 0.274 nan 8.150 nan 0.000 0.445 247 K N -0.295 119.871 120.400 -0.389 0.000 2.152 247 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 247 K C 1.651 178.190 176.600 -0.100 0.000 1.048 247 K CA 1.805 57.846 56.287 -0.409 0.000 0.933 247 K CB -0.128 31.822 32.500 -0.916 0.000 0.721 247 K HN 0.651 nan 8.250 nan 0.000 0.447 248 E N 0.225 120.350 120.200 -0.125 0.000 2.340 248 E HA -0.030 4.320 4.350 -0.000 0.000 0.194 248 E C 1.842 178.428 176.600 -0.024 0.000 0.996 248 E CA 0.083 56.462 56.400 -0.035 0.000 0.869 248 E CB 0.141 29.805 29.700 -0.061 0.000 0.835 248 E HN 0.270 nan 8.360 nan 0.000 0.493 249 L N 0.105 121.248 121.223 -0.134 0.000 2.027 249 L HA -0.089 4.251 4.340 -0.000 0.000 0.206 249 L C 1.269 178.055 176.870 -0.141 0.000 1.074 249 L CA 1.157 55.861 54.840 -0.226 0.000 0.745 249 L CB 0.056 41.830 42.059 -0.475 0.000 0.898 249 L HN 0.078 nan 8.230 nan 0.000 0.433 250 F N 0.287 120.282 119.950 0.076 0.000 2.795 250 F HA -0.003 4.524 4.527 0.000 0.000 0.303 250 F C 2.531 178.477 175.800 0.243 0.000 1.186 250 F CA 0.537 58.614 58.000 0.128 0.000 1.415 250 F CB -1.039 37.927 39.000 -0.057 0.000 1.106 250 F HN 0.211 nan 8.300 nan 0.000 0.558 251 S N -0.645 115.246 115.700 0.317 0.000 2.440 251 S HA -0.217 4.253 4.470 -0.000 0.000 0.240 251 S C 1.658 176.373 174.600 0.192 0.000 1.014 251 S CA 1.390 59.738 58.200 0.247 0.000 0.980 251 S CB -0.263 63.034 63.200 0.160 0.000 0.775 251 S HN 0.408 nan 8.310 nan 0.000 0.499 252 E N 0.089 120.428 120.200 0.233 0.000 2.385 252 E HA 0.142 4.492 4.350 -0.000 0.000 0.194 252 E C -0.308 176.304 176.600 0.020 0.000 1.013 252 E CA 0.160 56.618 56.400 0.096 0.000 0.866 252 E CB -0.115 29.602 29.700 0.029 0.000 0.832 252 E HN 0.653 nan 8.360 nan 0.000 0.500 253 Y N 1.748 122.081 120.300 0.054 0.000 2.300 253 Y HA 0.011 4.561 4.550 -0.000 0.000 0.328 253 Y C 1.637 177.486 175.900 -0.086 0.000 1.270 253 Y CA -0.383 57.713 58.100 -0.007 0.000 1.352 253 Y CB 0.579 39.039 38.460 0.001 0.000 1.286 253 Y HN -0.165 nan 8.280 nan 0.000 0.536 254 D N -0.026 120.369 120.400 -0.007 0.000 2.083 254 D HA -0.116 4.524 4.640 -0.000 0.000 0.199 254 D C -0.101 176.159 176.300 -0.067 0.000 0.980 254 D CA 1.608 55.527 54.000 -0.136 0.000 0.851 254 D CB -0.214 40.372 40.800 -0.355 0.000 0.997 254 D HN 0.616 nan 8.370 nan 0.000 0.449 255 H N -1.110 117.889 119.070 -0.119 0.000 2.492 255 H HA 0.554 5.109 4.556 -0.000 0.000 0.345 255 H C -0.817 174.287 175.328 -0.374 0.000 1.136 255 H CA -0.988 54.870 56.048 -0.317 0.000 1.202 255 H CB 2.395 31.948 29.762 -0.349 0.000 1.524 255 H HN -0.230 nan 8.280 nan 0.000 0.506 256 V N 3.745 123.423 119.914 -0.392 0.000 2.409 256 V HA 0.153 4.273 4.120 -0.000 0.000 0.290 256 V C -0.886 175.018 176.094 -0.317 0.000 1.017 256 V CA -0.743 61.374 62.300 -0.306 0.000 0.841 256 V CB 0.476 32.237 31.823 -0.104 0.000 1.003 256 V HN 0.566 nan 8.190 nan 0.000 0.426 257 F N 3.852 123.689 119.950 -0.188 0.000 2.413 257 F HA 0.452 4.979 4.527 0.001 0.000 0.359 257 F C 0.382 176.282 175.800 0.167 0.000 1.122 257 F CA -0.502 57.478 58.000 -0.033 0.000 1.160 257 F CB 1.198 40.113 39.000 -0.141 0.000 1.146 257 F HN 0.205 nan 8.300 nan 0.000 0.514 258 V N 3.143 123.243 119.914 0.309 0.000 2.407 258 V HA 0.234 4.354 4.120 -0.000 0.000 0.278 258 V C -0.219 176.039 176.094 0.274 0.000 1.037 258 V CA -0.615 61.881 62.300 0.327 0.000 0.900 258 V CB 1.459 33.487 31.823 0.341 0.000 0.983 258 V HN 0.557 nan 8.190 nan 0.000 0.459 259 D N 3.131 123.679 120.400 0.247 0.000 2.217 259 D HA 0.689 5.329 4.640 -0.000 0.000 0.248 259 D C -0.043 176.348 176.300 0.151 0.000 1.008 259 D CA -0.046 54.060 54.000 0.178 0.000 0.914 259 D CB 2.131 43.015 40.800 0.140 0.000 1.182 259 D HN 0.745 nan 8.370 nan 0.000 0.451 260 T N -0.900 113.743 114.554 0.148 0.000 2.901 260 T HA 0.785 5.135 4.350 -0.000 0.000 0.293 260 T C -0.304 174.480 174.700 0.140 0.000 1.084 260 T CA -0.920 61.272 62.100 0.153 0.000 1.008 260 T CB 1.173 70.187 68.868 0.244 0.000 1.170 260 T HN 0.431 nan 8.240 nan 0.000 0.509 261 A N 0.224 123.114 122.820 0.116 0.000 2.425 261 A HA 0.626 4.946 4.320 -0.000 0.000 0.249 261 A C 0.924 178.565 177.584 0.097 0.000 1.084 261 A CA -0.214 51.873 52.037 0.083 0.000 0.781 261 A CB -0.434 18.583 19.000 0.028 0.000 1.019 261 A HN 1.382 nan 8.150 nan 0.000 0.490 262 G N 2.790 111.633 108.800 0.072 0.000 2.977 262 G HA2 0.457 4.417 3.960 -0.000 0.000 0.306 262 G HA3 0.457 4.417 3.960 -0.000 0.000 0.306 262 G C 0.210 175.043 174.900 -0.112 0.000 0.885 262 G CA -0.555 44.593 45.100 0.081 0.000 1.649 262 G HN 0.614 nan 8.290 nan 0.000 0.514 263 R N 1.022 121.289 120.500 -0.388 0.000 2.596 263 R HA 0.222 4.562 4.340 -0.000 0.000 0.267 263 R C -0.296 175.640 176.300 -0.607 0.000 1.026 263 R CA -1.058 54.550 56.100 -0.820 0.000 1.087 263 R CB 0.900 30.197 30.300 -1.672 0.000 1.132 263 R HN 0.464 nan 8.270 nan 0.000 0.531 264 N N 1.266 119.705 118.700 -0.435 0.000 2.508 264 N HA 0.003 4.743 4.740 -0.000 0.000 0.253 264 N C -0.678 174.784 175.510 -0.080 0.000 1.145 264 N CA -0.122 52.854 53.050 -0.123 0.000 0.973 264 N CB -0.300 38.154 38.487 -0.055 0.000 1.305 264 N HN 0.377 nan 8.380 nan 0.000 0.506 265 F N 1.854 121.856 119.950 0.086 0.000 2.587 265 F HA 0.040 4.567 4.527 -0.000 0.000 0.350 265 F C 1.636 177.474 175.800 0.063 0.000 1.230 265 F CA 0.260 58.318 58.000 0.096 0.000 1.404 265 F CB -0.179 38.933 39.000 0.188 0.000 1.509 265 F HN 0.521 nan 8.300 nan 0.000 0.600 266 K N -0.271 120.214 120.400 0.140 0.000 2.373 266 K HA 0.007 4.327 4.320 -0.000 0.000 0.200 266 K C 0.014 176.633 176.600 0.032 0.000 1.054 266 K CA -0.008 56.327 56.287 0.081 0.000 1.065 266 K CB 0.399 32.925 32.500 0.044 0.000 0.886 266 K HN 0.130 nan 8.250 nan 0.000 0.546 267 D N 1.353 121.772 120.400 0.032 0.000 2.443 267 D HA 0.091 4.731 4.640 -0.000 0.000 0.221 267 D C -1.606 174.661 176.300 -0.056 0.000 1.097 267 D CA -2.515 51.472 54.000 -0.022 0.000 0.865 267 D CB 1.479 42.264 40.800 -0.026 0.000 1.034 267 D HN -0.113 nan 8.370 nan 0.000 0.511 268 P HA -0.290 nan 4.420 nan 0.000 0.220 268 P C 1.280 178.501 177.300 -0.133 0.000 1.142 268 P CA 1.032 64.082 63.100 -0.084 0.000 0.801 268 P CB 0.347 32.002 31.700 -0.075 0.000 0.764 269 Q N -0.337 119.334 119.800 -0.215 0.000 2.014 269 Q HA -0.228 4.112 4.340 -0.000 0.000 0.207 269 Q C 2.022 177.823 176.000 -0.332 0.000 0.993 269 Q CA 1.817 57.418 55.803 -0.336 0.000 0.850 269 Q CB -0.615 27.789 28.738 -0.558 0.000 0.916 269 Q HN 0.195 nan 8.270 nan 0.000 0.417 270 Y N 0.444 120.628 120.300 -0.193 0.000 2.274 270 Y HA -0.132 4.418 4.550 0.000 0.000 0.290 270 Y C 2.051 177.875 175.900 -0.128 0.000 1.145 270 Y CA 1.001 58.952 58.100 -0.249 0.000 1.203 270 Y CB -0.177 37.971 38.460 -0.520 0.000 0.984 270 Y HN 0.199 nan 8.280 nan 0.000 0.533 271 I N -0.501 120.092 120.570 0.039 0.000 2.614 271 I HA -0.212 3.958 4.170 -0.000 0.000 0.258 271 I C 1.271 177.346 176.117 -0.070 0.000 1.189 271 I CA 1.244 62.516 61.300 -0.046 0.000 1.462 271 I CB -0.285 37.585 38.000 -0.217 0.000 1.092 271 I HN 0.112 nan 8.210 nan 0.000 0.442 272 D N 0.682 121.044 120.400 -0.063 0.000 2.197 272 D HA -0.148 4.492 4.640 -0.000 0.000 0.212 272 D C 2.084 178.363 176.300 -0.035 0.000 0.963 272 D CA 0.730 54.695 54.000 -0.059 0.000 0.864 272 D CB -0.078 40.672 40.800 -0.084 0.000 1.009 272 D HN 0.276 nan 8.370 nan 0.000 0.479 273 E N 0.111 120.290 120.200 -0.034 0.000 2.160 273 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 273 E C 1.894 178.494 176.600 0.000 0.000 0.991 273 E CA 0.592 56.984 56.400 -0.012 0.000 0.810 273 E CB -0.000 29.717 29.700 0.029 0.000 0.742 273 E HN 0.121 nan 8.360 nan 0.000 0.466 274 L N 1.290 122.535 121.223 0.038 0.000 2.005 274 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 274 L C 2.088 178.956 176.870 -0.004 0.000 1.072 274 L CA 1.913 56.775 54.840 0.036 0.000 0.744 274 L CB -0.253 41.863 42.059 0.095 0.000 0.895 274 L HN -0.063 nan 8.230 nan 0.000 0.433 275 K N -0.721 119.729 120.400 0.083 0.000 2.147 275 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 275 K C 1.941 178.537 176.600 -0.007 0.000 1.049 275 K CA 1.184 57.570 56.287 0.165 0.000 0.936 275 K CB -0.105 32.482 32.500 0.146 0.000 0.722 275 K HN 0.337 nan 8.250 nan 0.000 0.446 276 E N 0.376 120.556 120.200 -0.033 0.000 2.001 276 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 276 E C 2.245 178.789 176.600 -0.092 0.000 0.994 276 E CA 1.470 57.842 56.400 -0.047 0.000 0.815 276 E CB -0.764 28.915 29.700 -0.035 0.000 0.770 276 E HN 0.183 nan 8.360 nan 0.000 0.453 277 T N 2.068 116.554 114.554 -0.113 0.000 2.624 277 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 277 T C 1.307 175.805 174.700 -0.336 0.000 1.041 277 T CA 1.038 63.039 62.100 -0.165 0.000 1.159 277 T CB -0.189 68.577 68.868 -0.169 0.000 0.863 277 T HN 0.053 nan 8.240 nan 0.000 0.434 278 I N 3.438 123.711 120.570 -0.495 0.000 2.306 278 I HA 0.156 4.326 4.170 -0.000 0.000 0.288 278 I C -1.303 174.326 176.117 -0.814 0.000 1.036 278 I CA -2.346 58.476 61.300 -0.797 0.000 1.221 278 I CB 1.950 39.349 38.000 -1.002 0.000 1.385 278 I HN 0.071 nan 8.210 nan 0.000 0.472 279 P HA -0.167 nan 4.420 nan 0.000 0.210 279 P C -0.122 177.108 177.300 -0.117 0.000 1.185 279 P CA 1.394 64.375 63.100 -0.199 0.000 0.924 279 P CB 0.182 31.847 31.700 -0.057 0.000 0.786 280 F N -0.417 119.550 119.950 0.027 0.000 2.165 280 F HA -0.065 4.462 4.527 -0.000 0.000 0.527 280 F C 0.220 176.034 175.800 0.022 0.000 1.296 280 F CA -0.401 57.614 58.000 0.025 0.000 1.689 280 F CB -1.771 37.232 39.000 0.004 0.000 2.703 280 F HN 0.213 nan 8.300 nan 0.000 0.723 281 E N 0.133 120.457 120.200 0.207 0.000 2.454 281 E HA 0.489 4.839 4.350 -0.000 0.000 0.279 281 E C 0.659 177.334 176.600 0.125 0.000 1.029 281 E CA -0.200 56.279 56.400 0.130 0.000 0.831 281 E CB 1.402 31.153 29.700 0.086 0.000 1.405 281 E HN 0.188 nan 8.360 nan 0.000 0.463 282 S N 0.769 116.524 115.700 0.093 0.000 2.434 282 S HA -0.306 4.164 4.470 -0.000 0.000 0.250 282 S C 1.737 176.409 174.600 0.119 0.000 1.102 282 S CA 3.203 61.454 58.200 0.086 0.000 1.104 282 S CB -0.756 62.485 63.200 0.068 0.000 0.957 282 S HN 0.618 nan 8.310 nan 0.000 0.456 283 S N 0.248 116.045 115.700 0.162 0.000 2.419 283 S HA 0.103 4.573 4.470 -0.000 0.000 0.233 283 S C 0.910 175.711 174.600 0.335 0.000 1.016 283 S CA 0.552 58.914 58.200 0.269 0.000 0.974 283 S CB -0.630 62.795 63.200 0.375 0.000 0.786 283 S HN 0.592 nan 8.310 nan 0.000 0.492 284 I N 1.246 121.972 120.570 0.259 0.000 2.577 284 I HA 0.314 4.484 4.170 -0.000 0.000 0.300 284 I C 0.277 176.487 176.117 0.155 0.000 0.990 284 I CA -0.404 61.052 61.300 0.260 0.000 1.283 284 I CB 1.442 39.613 38.000 0.286 0.000 1.411 284 I HN 0.227 nan 8.210 nan 0.000 0.515 285 Q N 4.476 124.340 119.800 0.108 0.000 3.090 285 Q HA 0.220 4.560 4.340 -0.000 0.000 0.241 285 Q C -0.889 174.988 176.000 -0.206 0.000 0.958 285 Q CA -0.470 55.295 55.803 -0.063 0.000 0.715 285 Q CB 1.144 29.867 28.738 -0.025 0.000 1.298 285 Q HN 0.820 nan 8.270 nan 0.000 0.468 286 S N 1.241 116.832 115.700 -0.182 0.000 2.585 286 S HA 0.532 5.002 4.470 -0.000 0.000 0.273 286 S C -0.400 173.781 174.600 -0.699 0.000 1.339 286 S CA -0.200 57.886 58.200 -0.189 0.000 1.028 286 S CB 0.549 63.877 63.200 0.213 0.000 0.906 286 S HN 0.374 nan 8.310 nan 0.000 0.528 287 F N 1.009 120.692 119.950 -0.444 0.000 2.612 287 F HA 0.379 4.907 4.527 0.000 0.000 0.332 287 F C -0.457 174.882 175.800 -0.768 0.000 1.167 287 F CA -1.003 56.728 58.000 -0.448 0.000 0.970 287 F CB 1.635 40.500 39.000 -0.225 0.000 1.234 287 F HN 0.534 nan 8.300 nan 0.000 0.453 288 L N 5.251 126.181 121.223 -0.489 0.000 2.369 288 L HA 0.458 4.798 4.340 -0.000 0.000 0.279 288 L C -0.702 175.991 176.870 -0.295 0.000 1.108 288 L CA -0.029 54.528 54.840 -0.472 0.000 0.852 288 L CB 0.486 42.386 42.059 -0.265 0.000 1.169 288 L HN 0.363 nan 8.230 nan 0.000 0.452 289 V N 7.578 127.307 119.914 -0.309 0.000 2.353 289 V HA 0.347 4.467 4.120 -0.000 0.000 0.264 289 V C 0.316 176.267 176.094 -0.238 0.000 1.049 289 V CA -0.298 61.858 62.300 -0.240 0.000 0.896 289 V CB 0.649 32.380 31.823 -0.154 0.000 1.025 289 V HN 0.618 nan 8.190 nan 0.000 0.475 290 L N 3.531 124.547 121.223 -0.345 0.000 2.341 290 L HA 0.631 4.971 4.340 -0.000 0.000 0.267 290 L C 0.141 176.948 176.870 -0.106 0.000 1.009 290 L CA -0.465 54.229 54.840 -0.243 0.000 0.819 290 L CB 2.301 44.164 42.059 -0.326 0.000 1.323 290 L HN 0.560 nan 8.230 nan 0.000 0.425 291 S N 0.307 116.026 115.700 0.031 0.000 2.489 291 S HA 0.487 4.957 4.470 -0.000 0.000 0.291 291 S C 0.779 175.492 174.600 0.188 0.000 1.151 291 S CA -0.202 58.059 58.200 0.103 0.000 1.082 291 S CB 1.716 64.954 63.200 0.065 0.000 1.019 291 S HN 0.696 nan 8.310 nan 0.000 0.492 292 A N 3.760 126.705 122.820 0.209 0.000 2.248 292 A HA 0.095 4.415 4.320 -0.000 0.000 0.210 292 A C 1.524 179.170 177.584 0.103 0.000 1.174 292 A CA 1.257 53.393 52.037 0.165 0.000 0.750 292 A CB -0.755 18.328 19.000 0.139 0.000 0.780 292 A HN 0.833 nan 8.150 nan 0.000 0.478 293 T N -0.311 114.300 114.554 0.094 0.000 3.015 293 T HA 0.420 4.770 4.350 -0.000 0.000 0.250 293 T C 1.117 175.859 174.700 0.071 0.000 1.057 293 T CA 0.407 62.549 62.100 0.070 0.000 1.066 293 T CB -0.051 68.851 68.868 0.056 0.000 0.959 293 T HN 0.558 nan 8.240 nan 0.000 0.488 294 A N 2.214 125.084 122.820 0.083 0.000 2.448 294 A HA 0.318 4.638 4.320 -0.000 0.000 0.239 294 A C 0.369 178.007 177.584 0.090 0.000 1.080 294 A CA -0.078 52.007 52.037 0.080 0.000 0.779 294 A CB 0.232 19.281 19.000 0.081 0.000 1.026 294 A HN 0.358 nan 8.150 nan 0.000 0.499 295 K N 0.146 120.596 120.400 0.083 0.000 2.154 295 K HA 0.147 4.467 4.320 -0.000 0.000 0.264 295 K C 0.525 177.199 176.600 0.122 0.000 1.008 295 K CA -0.205 56.144 56.287 0.104 0.000 0.937 295 K CB 0.539 33.090 32.500 0.086 0.000 1.002 295 K HN 0.730 nan 8.250 nan 0.000 0.469 296 Y N 2.019 122.353 120.300 0.056 0.000 2.128 296 Y HA -0.281 4.269 4.550 -0.000 0.000 0.284 296 Y C 2.159 178.098 175.900 0.065 0.000 1.154 296 Y CA 2.016 60.149 58.100 0.056 0.000 1.149 296 Y CB -0.115 38.375 38.460 0.051 0.000 0.976 296 Y HN 0.758 nan 8.280 nan 0.000 0.505 297 E N 0.536 120.659 120.200 -0.128 0.000 2.118 297 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 297 E C 1.747 178.296 176.600 -0.086 0.000 0.992 297 E CA 1.941 58.236 56.400 -0.176 0.000 0.804 297 E CB -0.376 29.350 29.700 0.043 0.000 0.741 297 E HN 0.576 nan 8.360 nan 0.000 0.458 298 D N -0.728 119.663 120.400 -0.014 0.000 2.117 298 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 298 D C 1.961 178.276 176.300 0.025 0.000 0.982 298 D CA 1.133 55.156 54.000 0.038 0.000 0.828 298 D CB -0.211 40.616 40.800 0.045 0.000 0.967 298 D HN 0.326 nan 8.370 nan 0.000 0.464 299 M N 0.321 119.897 119.600 -0.040 0.000 2.200 299 M HA -0.097 4.383 4.480 -0.000 0.000 0.265 299 M C 2.179 178.417 176.300 -0.104 0.000 1.066 299 M CA 0.883 56.161 55.300 -0.037 0.000 1.127 299 M CB -0.116 32.480 32.600 -0.007 0.000 1.379 299 M HN -0.122 nan 8.290 nan 0.000 0.420 300 K N -0.251 119.952 120.400 -0.329 0.000 2.127 300 K HA -0.235 4.085 4.320 -0.000 0.000 0.208 300 K C 1.900 178.373 176.600 -0.213 0.000 1.047 300 K CA 1.501 57.542 56.287 -0.411 0.000 0.927 300 K CB -0.045 32.013 32.500 -0.736 0.000 0.716 300 K HN 0.429 nan 8.250 nan 0.000 0.450 301 H N 0.648 119.660 119.070 -0.096 0.000 2.266 301 H HA -0.060 4.496 4.556 -0.000 0.000 0.308 301 H C 2.233 177.589 175.328 0.045 0.000 1.057 301 H CA 1.683 57.722 56.048 -0.015 0.000 1.330 301 H CB -0.438 29.321 29.762 -0.006 0.000 1.400 301 H HN 0.329 nan 8.280 nan 0.000 0.503 302 I N -0.037 120.667 120.570 0.224 0.000 2.730 302 I HA -0.173 3.997 4.170 -0.000 0.000 0.266 302 I C 2.114 178.384 176.117 0.256 0.000 1.228 302 I CA 1.068 62.514 61.300 0.243 0.000 1.445 302 I CB -0.444 37.677 38.000 0.202 0.000 1.102 302 I HN -0.035 nan 8.210 nan 0.000 0.464 303 V N 1.104 121.110 119.914 0.152 0.000 3.052 303 V HA -0.048 4.072 4.120 -0.000 0.000 0.254 303 V C 2.369 178.556 176.094 0.156 0.000 1.100 303 V CA 1.182 63.565 62.300 0.139 0.000 1.112 303 V CB -0.300 31.582 31.823 0.097 0.000 0.738 303 V HN 0.362 nan 8.190 nan 0.000 0.469 304 K N 0.280 120.755 120.400 0.126 0.000 2.076 304 K HA 0.067 4.387 4.320 -0.000 0.000 0.204 304 K C 2.086 178.745 176.600 0.099 0.000 1.051 304 K CA 0.667 57.006 56.287 0.087 0.000 0.949 304 K CB -0.575 31.956 32.500 0.053 0.000 0.726 304 K HN 0.280 nan 8.250 nan 0.000 0.443 305 R N 0.333 120.915 120.500 0.136 0.000 2.249 305 R HA -0.052 4.288 4.340 -0.000 0.000 0.230 305 R C 1.612 177.867 176.300 -0.074 0.000 1.121 305 R CA 0.781 56.912 56.100 0.051 0.000 0.997 305 R CB -0.655 29.696 30.300 0.085 0.000 0.867 305 R HN 0.203 nan 8.270 nan 0.000 0.465 306 F N -0.073 119.854 119.950 -0.038 0.000 2.660 306 F HA 0.173 4.700 4.527 0.000 0.000 0.302 306 F C 2.125 177.857 175.800 -0.112 0.000 1.103 306 F CA -0.092 57.845 58.000 -0.105 0.000 1.340 306 F CB 0.113 39.038 39.000 -0.125 0.000 1.048 306 F HN -0.073 nan 8.300 nan 0.000 0.551 307 S N 0.045 115.772 115.700 0.044 0.000 2.359 307 S HA -0.216 4.254 4.470 -0.000 0.000 0.224 307 S C 2.417 176.984 174.600 -0.055 0.000 1.035 307 S CA 2.109 60.306 58.200 -0.005 0.000 1.018 307 S CB -0.344 62.852 63.200 -0.008 0.000 0.876 307 S HN 0.478 nan 8.310 nan 0.000 0.448 308 S N 1.081 116.733 115.700 -0.080 0.000 2.365 308 S HA -0.076 4.394 4.470 -0.000 0.000 0.221 308 S C 1.154 175.666 174.600 -0.147 0.000 1.037 308 S CA 0.949 59.088 58.200 -0.101 0.000 1.060 308 S CB -1.291 61.847 63.200 -0.103 0.000 0.974 308 S HN 0.535 nan 8.310 nan 0.000 0.427 309 V N 5.871 125.665 119.914 -0.201 0.000 2.599 309 V HA 0.242 4.362 4.120 -0.000 0.000 0.300 309 V C -2.232 173.668 176.094 -0.324 0.000 1.034 309 V CA -2.078 60.013 62.300 -0.348 0.000 1.115 309 V CB 0.375 31.944 31.823 -0.424 0.000 0.934 309 V HN 0.312 nan 8.190 nan 0.000 0.485 310 P HA 0.259 nan 4.420 nan 0.000 0.276 310 P C -1.123 176.023 177.300 -0.257 0.000 1.230 310 P CA -0.047 62.867 63.100 -0.311 0.000 0.776 310 P CB 1.370 32.888 31.700 -0.304 0.000 0.888 311 V N 3.953 123.747 119.914 -0.200 0.000 2.577 311 V HA 0.157 4.277 4.120 -0.000 0.000 0.303 311 V C 0.948 176.854 176.094 -0.313 0.000 1.042 311 V CA -0.434 61.739 62.300 -0.211 0.000 0.872 311 V CB 1.512 33.203 31.823 -0.221 0.000 0.998 311 V HN 0.410 nan 8.190 nan 0.000 0.423 312 N N 2.014 120.482 118.700 -0.386 0.000 2.148 312 N HA 0.031 4.771 4.740 -0.000 0.000 0.186 312 N C 0.713 175.982 175.510 -0.402 0.000 1.031 312 N CA 0.914 53.728 53.050 -0.393 0.000 0.848 312 N CB 0.129 38.322 38.487 -0.489 0.000 1.005 312 N HN 0.640 nan 8.380 nan 0.000 0.427 313 Q N -1.445 118.072 119.800 -0.472 0.000 3.252 313 Q HA 0.400 4.740 4.340 -0.000 0.000 0.324 313 Q C -1.270 174.568 176.000 -0.271 0.000 0.963 313 Q CA -0.547 55.087 55.803 -0.283 0.000 0.820 313 Q CB 1.016 29.771 28.738 0.028 0.000 1.497 313 Q HN 0.105 nan 8.270 nan 0.000 0.484 314 Y N -0.271 119.942 120.300 -0.146 0.000 2.524 314 Y HA 0.536 5.086 4.550 0.000 0.000 0.347 314 Y C -0.560 175.203 175.900 -0.229 0.000 1.005 314 Y CA -0.718 57.215 58.100 -0.279 0.000 1.025 314 Y CB 1.623 39.847 38.460 -0.393 0.000 1.275 314 Y HN 0.344 nan 8.280 nan 0.000 0.460 315 I N 4.067 124.539 120.570 -0.164 0.000 2.410 315 I HA 0.302 4.472 4.170 -0.000 0.000 0.286 315 I C -1.419 174.477 176.117 -0.370 0.000 1.009 315 I CA -0.547 60.673 61.300 -0.133 0.000 1.111 315 I CB 1.069 39.042 38.000 -0.046 0.000 1.262 315 I HN 0.359 nan 8.210 nan 0.000 0.443 316 F N 4.275 124.219 119.950 -0.009 0.000 2.388 316 F HA 0.381 4.908 4.527 -0.000 0.000 0.358 316 F C 0.975 176.785 175.800 0.017 0.000 1.122 316 F CA -0.536 57.448 58.000 -0.027 0.000 1.056 316 F CB 1.785 40.760 39.000 -0.041 0.000 1.155 316 F HN 0.380 nan 8.300 nan 0.000 0.461 317 T N -0.825 113.815 114.554 0.143 0.000 2.923 317 T HA 0.395 4.745 4.350 -0.000 0.000 0.281 317 T C 0.096 174.860 174.700 0.108 0.000 0.995 317 T CA -0.925 61.234 62.100 0.097 0.000 0.985 317 T CB 1.195 70.085 68.868 0.036 0.000 1.114 317 T HN 0.657 nan 8.240 nan 0.000 0.548 318 K N 0.176 120.620 120.400 0.073 0.000 3.016 318 K HA -0.188 4.132 4.320 -0.000 0.000 0.262 318 K C 1.300 177.943 176.600 0.072 0.000 1.043 318 K CA 0.888 57.212 56.287 0.062 0.000 0.761 318 K CB -2.100 30.431 32.500 0.052 0.000 1.230 318 K HN 0.784 nan 8.250 nan 0.000 0.485 319 I N -1.102 119.522 120.570 0.089 0.000 2.567 319 I HA -0.196 3.974 4.170 -0.000 0.000 0.257 319 I C 1.756 177.904 176.117 0.052 0.000 1.184 319 I CA 1.764 63.114 61.300 0.084 0.000 1.451 319 I CB -0.344 37.721 38.000 0.108 0.000 1.089 319 I HN 0.194 nan 8.210 nan 0.000 0.441 320 D N 1.110 121.537 120.400 0.045 0.000 2.349 320 D HA -0.160 4.480 4.640 -0.000 0.000 0.224 320 D C 1.490 177.805 176.300 0.024 0.000 1.029 320 D CA 0.447 54.465 54.000 0.029 0.000 0.879 320 D CB 0.117 40.932 40.800 0.026 0.000 0.906 320 D HN 0.687 nan 8.370 nan 0.000 0.528 321 E N -0.433 119.785 120.200 0.030 0.000 2.514 321 E HA 0.027 4.377 4.350 -0.000 0.000 0.215 321 E C 0.290 176.905 176.600 0.026 0.000 0.946 321 E CA -0.089 56.326 56.400 0.025 0.000 1.038 321 E CB 0.877 30.594 29.700 0.028 0.000 1.069 321 E HN 0.055 nan 8.360 nan 0.000 0.503 322 T N -1.603 112.969 114.554 0.030 0.000 2.862 322 T HA 0.199 4.549 4.350 -0.000 0.000 0.276 322 T C 0.906 175.614 174.700 0.013 0.000 0.974 322 T CA -0.124 61.992 62.100 0.027 0.000 0.966 322 T CB 1.624 70.514 68.868 0.037 0.000 1.072 322 T HN -0.097 nan 8.240 nan 0.000 0.538 323 T N 0.918 115.476 114.554 0.008 0.000 3.042 323 T HA 0.287 4.637 4.350 -0.000 0.000 0.245 323 T C 0.577 175.267 174.700 -0.017 0.000 1.029 323 T CA 0.141 62.238 62.100 -0.004 0.000 1.120 323 T CB 0.108 68.975 68.868 -0.002 0.000 0.917 323 T HN 0.541 nan 8.240 nan 0.000 0.467 324 S N -0.616 115.075 115.700 -0.015 0.000 2.667 324 S HA 0.648 5.118 4.470 -0.000 0.000 0.292 324 S C -0.602 173.983 174.600 -0.025 0.000 1.126 324 S CA -0.752 57.427 58.200 -0.034 0.000 0.881 324 S CB 1.250 64.430 63.200 -0.033 0.000 1.132 324 S HN 0.193 nan 8.310 nan 0.000 0.492 325 L N 2.191 123.384 121.223 -0.051 0.000 3.016 325 L HA 0.356 4.696 4.340 -0.000 0.000 0.267 325 L C 2.128 179.038 176.870 0.066 0.000 1.182 325 L CA 0.087 54.922 54.840 -0.008 0.000 0.997 325 L CB -0.088 41.896 42.059 -0.124 0.000 1.354 325 L HN 0.936 nan 8.230 nan 0.000 0.569 326 G N 0.816 109.622 108.800 0.011 0.000 2.491 326 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.218 326 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.218 326 G C 1.726 176.688 174.900 0.105 0.000 1.180 326 G CA 1.339 46.455 45.100 0.028 0.000 0.774 326 G HN 0.491 nan 8.290 nan 0.000 0.562 327 S N 0.414 116.162 115.700 0.080 0.000 2.374 327 S HA -0.172 4.298 4.470 -0.000 0.000 0.227 327 S C 2.262 176.933 174.600 0.118 0.000 1.037 327 S CA 1.740 60.018 58.200 0.130 0.000 1.024 327 S CB -0.721 62.575 63.200 0.160 0.000 0.861 327 S HN 0.183 nan 8.310 nan 0.000 0.456 328 V N 0.945 120.870 119.914 0.019 0.000 2.515 328 V HA -0.063 4.057 4.120 -0.000 0.000 0.250 328 V C 2.055 178.066 176.094 -0.139 0.000 1.058 328 V CA 1.816 63.945 62.300 -0.285 0.000 1.064 328 V CB -1.139 30.368 31.823 -0.527 0.000 0.675 328 V HN 0.510 nan 8.190 nan 0.000 0.461 329 F N 1.947 121.929 119.950 0.053 0.000 2.060 329 F HA -0.140 4.386 4.527 -0.000 0.000 0.295 329 F C 2.448 178.254 175.800 0.010 0.000 1.120 329 F CA 1.866 59.939 58.000 0.122 0.000 1.205 329 F CB -0.474 38.659 39.000 0.222 0.000 0.986 329 F HN 0.127 nan 8.300 nan 0.000 0.470 330 N N 1.137 119.984 118.700 0.244 0.000 2.089 330 N HA -0.264 4.476 4.740 -0.000 0.000 0.198 330 N C 1.944 177.503 175.510 0.081 0.000 1.017 330 N CA 2.078 55.131 53.050 0.004 0.000 0.880 330 N CB -0.594 37.602 38.487 -0.486 0.000 1.042 330 N HN 0.301 nan 8.380 nan 0.000 0.446 331 I N 1.099 121.764 120.570 0.158 0.000 2.315 331 I HA -0.137 4.033 4.170 -0.000 0.000 0.248 331 I C 2.318 178.436 176.117 0.002 0.000 1.117 331 I CA 0.699 62.084 61.300 0.142 0.000 1.404 331 I CB -0.892 37.153 38.000 0.076 0.000 1.071 331 I HN 0.113 nan 8.210 nan 0.000 0.419 332 L N 0.296 121.430 121.223 -0.149 0.000 2.095 332 L HA -0.087 4.253 4.340 -0.000 0.000 0.204 332 L C 2.798 179.547 176.870 -0.200 0.000 1.080 332 L CA 1.001 55.727 54.840 -0.190 0.000 0.759 332 L CB -0.620 41.233 42.059 -0.343 0.000 0.914 332 L HN 0.137 nan 8.230 nan 0.000 0.439 333 A N 0.920 123.527 122.820 -0.356 0.000 1.903 333 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 333 A C 1.589 179.114 177.584 -0.098 0.000 1.191 333 A CA 1.987 53.839 52.037 -0.308 0.000 0.638 333 A CB -0.643 18.175 19.000 -0.303 0.000 0.823 333 A HN 0.633 nan 8.150 nan 0.000 0.451 334 E N -0.079 120.101 120.200 -0.033 0.000 2.354 334 E HA 0.438 4.788 4.350 -0.000 0.000 0.252 334 E C -0.552 176.064 176.600 0.026 0.000 1.330 334 E CA -0.179 56.231 56.400 0.017 0.000 1.658 334 E CB 0.015 29.752 29.700 0.060 0.000 1.460 334 E HN 0.271 nan 8.360 nan 0.000 0.435 335 S N 0.234 115.940 115.700 0.010 0.000 2.697 335 S HA 0.408 4.878 4.470 -0.000 0.000 0.289 335 S C 0.031 174.623 174.600 -0.013 0.000 1.149 335 S CA -0.884 57.329 58.200 0.021 0.000 0.850 335 S CB 1.613 64.863 63.200 0.083 0.000 1.151 335 S HN 0.065 nan 8.310 nan 0.000 0.491 336 K N 0.653 121.027 120.400 -0.044 0.000 2.402 336 K HA 0.439 4.759 4.320 -0.000 0.000 0.204 336 K C -0.025 176.520 176.600 -0.090 0.000 1.056 336 K CA 0.183 56.438 56.287 -0.054 0.000 1.069 336 K CB 0.187 32.653 32.500 -0.057 0.000 0.888 336 K HN 0.613 nan 8.250 nan 0.000 0.546 337 I N -3.189 117.289 120.570 -0.152 0.000 2.785 337 I HA 0.704 4.874 4.170 -0.000 0.000 0.302 337 I C 0.261 176.196 176.117 -0.303 0.000 1.069 337 I CA -1.417 59.742 61.300 -0.236 0.000 1.045 337 I CB 1.979 39.761 38.000 -0.364 0.000 1.236 337 I HN -0.059 nan 8.210 nan 0.000 0.429 338 G N 2.346 110.864 108.800 -0.471 0.000 2.606 338 G HA2 0.573 4.533 3.960 -0.000 0.000 0.262 338 G HA3 0.573 4.533 3.960 -0.000 0.000 0.262 338 G C -0.390 174.049 174.900 -0.768 0.000 1.394 338 G CA -0.423 44.007 45.100 -1.117 0.000 1.044 338 G HN 0.860 nan 8.290 nan 0.000 0.553 339 V N -0.900 118.357 119.914 -1.097 0.000 2.481 339 V HA 0.754 4.874 4.120 -0.000 0.000 0.286 339 V C 0.985 176.974 176.094 -0.175 0.000 1.042 339 V CA 0.464 62.539 62.300 -0.375 0.000 0.928 339 V CB 1.138 32.816 31.823 -0.242 0.000 0.986 339 V HN 0.887 nan 8.190 nan 0.000 0.462 340 G N 4.158 112.892 108.800 -0.110 0.000 2.471 340 G HA2 0.243 4.203 3.960 -0.000 0.000 0.211 340 G HA3 0.243 4.203 3.960 -0.000 0.000 0.211 340 G C 0.051 174.524 174.900 -0.711 0.000 1.194 340 G CA 0.175 45.078 45.100 -0.330 0.000 0.816 340 G HN 0.589 nan 8.290 nan 0.000 0.545 341 F N -0.811 119.151 119.950 0.020 0.000 2.611 341 F HA 0.782 5.309 4.527 -0.000 0.000 0.324 341 F C 0.131 175.965 175.800 0.057 0.000 1.061 341 F CA -0.898 57.105 58.000 0.005 0.000 0.954 341 F CB 2.110 41.049 39.000 -0.103 0.000 1.301 341 F HN -0.163 nan 8.300 nan 0.000 0.482 342 M N 1.071 120.841 119.600 0.283 0.000 2.433 342 M HA 0.410 4.890 4.480 -0.000 0.000 0.290 342 M C -1.085 175.317 176.300 0.169 0.000 1.173 342 M CA -0.647 54.789 55.300 0.226 0.000 0.905 342 M CB 2.884 35.628 32.600 0.239 0.000 1.692 342 M HN 0.741 nan 8.290 nan 0.000 0.462 343 T N -1.285 113.343 114.554 0.124 0.000 2.912 343 T HA 0.585 4.935 4.350 -0.000 0.000 0.288 343 T C -0.032 174.710 174.700 0.070 0.000 1.030 343 T CA -0.752 61.392 62.100 0.073 0.000 1.020 343 T CB 1.272 70.160 68.868 0.033 0.000 1.056 343 T HN 0.796 nan 8.240 nan 0.000 0.480 344 N N 0.057 118.786 118.700 0.048 0.000 2.377 344 N HA 0.406 5.146 4.740 -0.000 0.000 0.259 344 N C 0.354 175.879 175.510 0.024 0.000 1.332 344 N CA -0.463 52.612 53.050 0.042 0.000 0.877 344 N CB 1.193 39.707 38.487 0.045 0.000 1.299 344 N HN 1.097 nan 8.380 nan 0.000 0.501 345 G N 0.514 109.323 108.800 0.014 0.000 2.317 345 G HA2 0.085 4.045 3.960 -0.000 0.000 0.293 345 G HA3 0.085 4.045 3.960 -0.000 0.000 0.293 345 G C -0.807 174.088 174.900 -0.009 0.000 1.287 345 G CA -0.544 44.558 45.100 0.004 0.000 0.850 345 G HN 0.039 nan 8.290 nan 0.000 0.515 346 Q N -0.426 119.366 119.800 -0.014 0.000 2.352 346 Q HA 0.166 4.506 4.340 -0.000 0.000 0.212 346 Q C 0.057 176.037 176.000 -0.033 0.000 0.888 346 Q CA -0.334 55.452 55.803 -0.028 0.000 0.934 346 Q CB 0.452 29.174 28.738 -0.026 0.000 1.093 346 Q HN 0.359 nan 8.270 nan 0.000 0.523 347 N N 1.894 120.581 118.700 -0.022 0.000 2.452 347 N HA 0.087 4.827 4.740 -0.000 0.000 0.266 347 N C -0.794 174.699 175.510 -0.027 0.000 1.209 347 N CA 0.299 53.337 53.050 -0.020 0.000 0.929 347 N CB 1.268 39.749 38.487 -0.010 0.000 1.063 347 N HN -0.071 nan 8.380 nan 0.000 0.472 348 V N 4.551 124.448 119.914 -0.028 0.000 2.483 348 V HA 0.338 4.458 4.120 -0.000 0.000 0.295 348 V C -1.346 174.746 176.094 -0.004 0.000 1.035 348 V CA -1.106 61.176 62.300 -0.030 0.000 0.896 348 V CB 2.060 33.857 31.823 -0.044 0.000 0.986 348 V HN 0.611 nan 8.190 nan 0.000 0.447 349 P HA 0.212 nan 4.420 nan 0.000 0.266 349 P C 0.516 177.796 177.300 -0.032 0.000 1.381 349 P CA -0.066 63.013 63.100 -0.035 0.000 0.940 349 P CB 0.852 32.528 31.700 -0.041 0.000 1.435 350 E N 1.146 121.336 120.200 -0.018 0.000 2.013 350 E HA -0.162 4.188 4.350 -0.000 0.000 0.202 350 E C 0.508 177.105 176.600 -0.006 0.000 1.018 350 E CA 1.368 57.763 56.400 -0.009 0.000 0.834 350 E CB -1.093 28.605 29.700 -0.003 0.000 0.770 350 E HN 0.217 nan 8.360 nan 0.000 0.459 351 D N 0.594 120.989 120.400 -0.008 0.000 2.619 351 D HA 0.126 4.766 4.640 -0.000 0.000 0.238 351 D C -0.480 175.820 176.300 0.000 0.000 1.158 351 D CA 0.528 54.528 54.000 -0.000 0.000 1.251 351 D CB -0.554 40.244 40.800 -0.004 0.000 1.134 351 D HN 0.006 nan 8.370 nan 0.000 0.487 352 I N 0.639 121.217 120.570 0.015 0.000 2.842 352 I HA 0.260 4.430 4.170 -0.000 0.000 0.297 352 I C -1.654 174.513 176.117 0.083 0.000 1.380 352 I CA -0.553 60.766 61.300 0.032 0.000 1.018 352 I CB 1.713 39.693 38.000 -0.034 0.000 1.311 352 I HN 0.201 nan 8.210 nan 0.000 0.439 353 Q N 2.929 122.822 119.800 0.154 0.000 2.782 353 Q HA 0.667 5.007 4.340 -0.000 0.000 0.308 353 Q C -1.673 174.462 176.000 0.227 0.000 0.883 353 Q CA -1.013 54.893 55.803 0.171 0.000 0.755 353 Q CB 1.959 30.771 28.738 0.123 0.000 1.454 353 Q HN 0.605 nan 8.270 nan 0.000 0.452 354 T N 0.241 114.889 114.554 0.157 0.000 2.900 354 T HA 0.728 5.078 4.350 -0.000 0.000 0.295 354 T C -1.221 173.550 174.700 0.119 0.000 1.044 354 T CA -0.155 62.003 62.100 0.097 0.000 0.995 354 T CB 1.667 70.551 68.868 0.028 0.000 1.072 354 T HN 0.901 nan 8.240 nan 0.000 0.473 355 V N 1.405 121.420 119.914 0.168 0.000 3.130 355 V HA 0.995 5.115 4.120 -0.000 0.000 0.310 355 V C -0.371 175.841 176.094 0.196 0.000 1.158 355 V CA -0.866 61.553 62.300 0.198 0.000 1.029 355 V CB 1.709 33.716 31.823 0.306 0.000 1.057 355 V HN 1.038 nan 8.190 nan 0.000 0.436 356 S N 0.560 116.262 115.700 0.004 0.000 2.621 356 S HA 0.725 5.195 4.470 -0.000 0.000 0.302 356 S C -2.045 172.125 174.600 -0.716 0.000 1.093 356 S CA -1.473 56.559 58.200 -0.280 0.000 1.017 356 S CB 1.678 64.764 63.200 -0.189 0.000 1.077 356 S HN 0.596 nan 8.310 nan 0.000 0.517 357 P HA -0.194 nan 4.420 nan 0.000 0.214 357 P C 1.687 178.734 177.300 -0.421 0.000 1.172 357 P CA 0.940 63.292 63.100 -1.247 0.000 0.925 357 P CB -0.056 31.091 31.700 -0.921 0.000 0.793 358 L N -0.651 120.403 121.223 -0.282 0.000 2.127 358 L HA -0.038 4.302 4.340 -0.000 0.000 0.211 358 L C 2.129 178.949 176.870 -0.084 0.000 1.089 358 L CA 2.341 57.104 54.840 -0.127 0.000 0.757 358 L CB -1.664 40.329 42.059 -0.110 0.000 0.899 358 L HN -0.038 nan 8.230 nan 0.000 0.434 359 G N -1.275 107.466 108.800 -0.098 0.000 2.408 359 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.217 359 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.217 359 G C 1.521 176.441 174.900 0.034 0.000 1.150 359 G CA 0.742 45.825 45.100 -0.029 0.000 0.776 359 G HN 0.476 nan 8.290 nan 0.000 0.542 360 F N 1.390 121.299 119.950 -0.067 0.000 2.146 360 F HA -0.040 4.487 4.527 -0.000 0.000 0.298 360 F C 2.595 178.424 175.800 0.048 0.000 1.096 360 F CA 1.107 59.139 58.000 0.053 0.000 1.275 360 F CB -0.164 38.954 39.000 0.198 0.000 1.008 360 F HN -0.002 nan 8.300 nan 0.000 0.480 361 V N 0.920 120.846 119.914 0.020 0.000 2.427 361 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 361 V C 2.390 178.389 176.094 -0.159 0.000 1.051 361 V CA 1.944 64.203 62.300 -0.068 0.000 1.048 361 V CB -0.730 31.117 31.823 0.039 0.000 0.666 361 V HN 0.260 nan 8.190 nan 0.000 0.456 362 R N -0.601 119.829 120.500 -0.115 0.000 2.293 362 R HA -0.037 4.303 4.340 -0.000 0.000 0.219 362 R C 2.040 178.255 176.300 -0.141 0.000 1.091 362 R CA 1.119 57.155 56.100 -0.107 0.000 1.004 362 R CB -0.226 30.032 30.300 -0.070 0.000 0.865 362 R HN 0.502 nan 8.270 nan 0.000 0.469 363 M N -0.403 119.065 119.600 -0.220 0.000 2.501 363 M HA 0.009 4.489 4.480 -0.000 0.000 0.261 363 M C 1.816 177.943 176.300 -0.289 0.000 1.129 363 M CA 0.762 55.916 55.300 -0.244 0.000 1.126 363 M CB 0.217 32.647 32.600 -0.284 0.000 1.359 363 M HN 0.130 nan 8.290 nan 0.000 0.471 364 L N -0.404 120.605 121.223 -0.356 0.000 2.068 364 L HA -0.110 4.230 4.340 -0.000 0.000 0.204 364 L C 1.649 178.397 176.870 -0.203 0.000 1.076 364 L CA 0.735 55.393 54.840 -0.304 0.000 0.753 364 L CB -0.303 41.555 42.059 -0.334 0.000 0.910 364 L HN 0.314 nan 8.230 nan 0.000 0.439 365 C N 1.251 120.446 119.300 -0.176 0.000 2.340 365 C HA 0.137 4.597 4.460 -0.000 0.000 0.375 365 C C 0.737 175.665 174.990 -0.104 0.000 1.306 365 C CA -0.993 57.947 59.018 -0.130 0.000 1.622 365 C CB -2.509 25.163 27.740 -0.113 0.000 1.719 365 C HN 0.392 nan 8.230 nan 0.000 0.592 366 R N 0.000 120.436 120.500 -0.107 0.000 2.786 366 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 366 R CA 0.000 56.051 56.100 -0.082 0.000 0.921 366 R CB 0.000 30.260 30.300 -0.067 0.000 0.687 366 R HN 0.000 nan 8.270 nan 0.000 0.535