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 2obl_1_A DATA FIRST_RESID 101 DATA SEQUENCE SHKIRVGDAL LGRLIDGIGR PMESNIVAPY LPFERSLYAE PPDPLLRQVI DATA SEQUENCE DQPFILGVRA IDGLLTCGIG QRIGIFAGSG VGKSTLLGMI CNGASADIIV DATA SEQUENCE LALIGERGRE VNEFLALLPQ STLSKCVLVV TTSDRPALER MKAAFTATTI DATA SEQUENCE AEYFRDQGKN VLLMMDSVTR YARAARDVGL ASGEPDVRGG FPPSVFSSLP DATA SEQUENCE KLLERAGPAP KGSITAIYTV LLESDNVNDP IGDEVRSILD GHIVLTRELA DATA SEQUENCE EENHFPAIDI GLSASRVMHN VVTSEHLRAA AECKKLIATY KNPELLIRIG DATA SEQUENCE EYTMGQDPEA DKAIKNRKLI QNFIQQSTKD ISSYEKTIES LFKVVA 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 101 S HA 0.000 nan 4.470 nan 0.000 0.327 101 S C 0.000 174.532 174.600 -0.114 0.000 1.055 101 S CA 0.000 58.077 58.200 -0.205 0.000 1.107 101 S CB 0.000 63.114 63.200 -0.144 0.000 0.593 102 H N -0.278 118.809 119.070 0.029 0.000 3.257 102 H HA -0.101 4.472 4.556 0.030 0.000 0.222 102 H C -0.197 175.141 175.328 0.017 0.000 1.143 102 H CA 1.071 57.149 56.048 0.050 0.000 1.152 102 H CB -0.856 28.992 29.762 0.143 0.000 1.188 102 H HN 0.396 nan 8.280 nan 0.000 0.315 103 K N 0.887 121.333 120.400 0.077 0.000 2.259 103 K HA 0.641 4.979 4.320 0.030 0.000 0.252 103 K C 0.884 177.486 176.600 0.003 0.000 0.936 103 K CA -0.644 55.666 56.287 0.038 0.000 0.810 103 K CB 2.482 35.002 32.500 0.033 0.000 1.143 103 K HN 0.295 nan 8.250 nan 0.000 0.427 104 I N -1.679 118.886 120.570 -0.009 0.000 2.957 104 I HA 0.570 4.758 4.170 0.030 0.000 0.310 104 I C -0.474 175.618 176.117 -0.041 0.000 1.063 104 I CA -1.267 60.019 61.300 -0.024 0.000 1.033 104 I CB 1.980 39.966 38.000 -0.022 0.000 1.230 104 I HN 0.238 nan 8.210 nan 0.000 0.447 105 R N 2.716 123.179 120.500 -0.061 0.000 2.346 105 R HA 0.699 5.057 4.340 0.030 0.000 0.311 105 R C -0.684 175.533 176.300 -0.140 0.000 0.983 105 R CA -0.737 55.304 56.100 -0.099 0.000 0.880 105 R CB 2.009 32.242 30.300 -0.113 0.000 1.100 105 R HN 0.680 nan 8.270 nan 0.000 0.453 106 V N -1.050 118.746 119.914 -0.197 0.000 3.126 106 V HA 1.034 5.171 4.120 0.030 0.000 0.314 106 V C 0.023 175.857 176.094 -0.433 0.000 1.138 106 V CA -0.649 61.446 62.300 -0.341 0.000 1.034 106 V CB 2.036 33.561 31.823 -0.496 0.000 1.075 106 V HN 0.912 nan 8.190 nan 0.000 0.442 107 G N 0.131 108.570 108.800 -0.601 0.000 2.316 107 G HA2 0.348 4.325 3.960 0.030 0.000 0.296 107 G HA3 0.348 4.325 3.960 0.030 0.000 0.296 107 G C -0.701 174.162 174.900 -0.062 0.000 1.399 107 G CA 0.065 44.951 45.100 -0.357 0.000 0.833 107 G HN 0.617 nan 8.290 nan 0.000 0.565 108 D N 0.161 120.704 120.400 0.239 0.000 2.221 108 D HA -0.038 4.619 4.640 0.030 0.000 0.204 108 D C 2.557 179.055 176.300 0.330 0.000 0.982 108 D CA 1.590 55.844 54.000 0.424 0.000 0.857 108 D CB -0.142 40.878 40.800 0.367 0.000 0.934 108 D HN 0.654 nan 8.370 nan 0.000 0.475 109 A N 0.180 123.108 122.820 0.180 0.000 2.216 109 A HA -0.047 4.291 4.320 0.030 0.000 0.214 109 A C 2.142 179.802 177.584 0.127 0.000 1.160 109 A CA 0.354 52.472 52.037 0.135 0.000 0.725 109 A CB -0.609 18.448 19.000 0.095 0.000 0.784 109 A HN 0.234 nan 8.150 nan 0.000 0.472 110 L N -0.559 120.771 121.223 0.179 0.000 2.275 110 L HA 0.005 4.363 4.340 0.030 0.000 0.215 110 L C 0.595 177.562 176.870 0.160 0.000 1.119 110 L CA 0.079 55.024 54.840 0.174 0.000 0.790 110 L CB -0.427 41.777 42.059 0.241 0.000 0.919 110 L HN 0.329 nan 8.230 nan 0.000 0.443 111 L N 0.413 121.741 121.223 0.175 0.000 2.499 111 L HA 0.080 4.438 4.340 0.030 0.000 0.273 111 L C 1.341 178.231 176.870 0.034 0.000 1.195 111 L CA 0.688 55.556 54.840 0.047 0.000 0.882 111 L CB 0.264 42.328 42.059 0.008 0.000 1.133 111 L HN 0.375 nan 8.230 nan 0.000 0.483 112 G N 2.654 111.457 108.800 0.005 0.000 2.159 112 G HA2 -0.240 3.738 3.960 0.030 0.000 0.256 112 G HA3 -0.240 3.738 3.960 0.030 0.000 0.256 112 G C 0.320 175.230 174.900 0.016 0.000 0.977 112 G CA -0.238 44.865 45.100 0.006 0.000 0.652 112 G HN 0.587 nan 8.290 nan 0.000 0.531 113 R N -0.659 119.858 120.500 0.029 0.000 2.664 113 R HA 0.678 5.035 4.340 0.030 0.000 0.286 113 R C -0.065 176.255 176.300 0.033 0.000 0.967 113 R CA -0.882 55.237 56.100 0.032 0.000 0.933 113 R CB 1.360 31.684 30.300 0.040 0.000 1.146 113 R HN 0.162 nan 8.270 nan 0.000 0.468 114 L N 3.615 124.856 121.223 0.029 0.000 2.276 114 L HA 0.398 4.756 4.340 0.030 0.000 0.286 114 L C -0.331 176.558 176.870 0.031 0.000 1.061 114 L CA -0.364 54.495 54.840 0.032 0.000 0.807 114 L CB 0.773 42.849 42.059 0.029 0.000 1.177 114 L HN 0.309 nan 8.230 nan 0.000 0.429 115 I N 2.271 122.861 120.570 0.035 0.000 2.608 115 I HA 0.268 4.455 4.170 0.030 0.000 0.295 115 I C -0.215 175.921 176.117 0.031 0.000 1.049 115 I CA -0.776 60.543 61.300 0.031 0.000 1.063 115 I CB 1.904 39.927 38.000 0.039 0.000 1.248 115 I HN 0.547 nan 8.210 nan 0.000 0.424 116 D N 3.553 123.969 120.400 0.026 0.000 2.440 116 D HA 0.156 4.814 4.640 0.030 0.000 0.269 116 D C 1.330 177.651 176.300 0.034 0.000 1.249 116 D CA -0.199 53.818 54.000 0.028 0.000 1.055 116 D CB 0.379 41.192 40.800 0.022 0.000 1.104 116 D HN 0.615 nan 8.370 nan 0.000 0.561 117 G N -0.851 107.973 108.800 0.039 0.000 2.470 117 G HA2 -0.112 3.866 3.960 0.030 0.000 0.220 117 G HA3 -0.112 3.866 3.960 0.030 0.000 0.220 117 G C 1.408 176.340 174.900 0.054 0.000 1.121 117 G CA 0.958 46.091 45.100 0.055 0.000 0.766 117 G HN 0.665 nan 8.290 nan 0.000 0.553 118 I N -3.705 116.886 120.570 0.034 0.000 3.877 118 I HA 0.583 4.771 4.170 0.030 0.000 0.332 118 I C 1.232 177.356 176.117 0.011 0.000 1.525 118 I CA 0.106 61.420 61.300 0.023 0.000 1.146 118 I CB 0.288 38.294 38.000 0.009 0.000 1.137 118 I HN 0.112 nan 8.210 nan 0.000 0.424 119 G N 1.920 110.730 108.800 0.017 0.000 2.175 119 G HA2 -0.260 3.717 3.960 0.030 0.000 0.244 119 G HA3 -0.260 3.717 3.960 0.030 0.000 0.244 119 G C 0.184 175.084 174.900 0.002 0.000 0.982 119 G CA -0.320 44.786 45.100 0.009 0.000 0.641 119 G HN 0.526 nan 8.290 nan 0.000 0.527 120 R N 1.162 121.664 120.500 0.003 0.000 2.298 120 R HA 0.450 4.808 4.340 0.030 0.000 0.310 120 R C -2.434 173.870 176.300 0.006 0.000 1.068 120 R CA -1.724 54.376 56.100 -0.001 0.000 0.957 120 R CB 0.589 30.887 30.300 -0.003 0.000 1.003 120 R HN 0.096 nan 8.270 nan 0.000 0.454 121 P HA -0.088 nan 4.420 nan 0.000 0.262 121 P C -0.053 177.253 177.300 0.011 0.000 1.182 121 P CA 0.735 63.842 63.100 0.011 0.000 0.761 121 P CB 0.566 32.272 31.700 0.010 0.000 0.795 122 M N 0.670 120.279 119.600 0.015 0.000 2.461 122 M HA 0.067 4.565 4.480 0.030 0.000 0.255 122 M C 0.390 176.698 176.300 0.013 0.000 1.137 122 M CA 0.571 55.880 55.300 0.014 0.000 1.086 122 M CB 0.203 32.813 32.600 0.017 0.000 1.356 122 M HN 0.362 nan 8.290 nan 0.000 0.487 123 E N 1.517 121.725 120.200 0.013 0.000 2.313 123 E HA 0.096 4.463 4.350 0.030 0.000 0.276 123 E C 0.085 176.691 176.600 0.009 0.000 1.031 123 E CA -0.309 56.098 56.400 0.011 0.000 0.857 123 E CB 0.863 30.570 29.700 0.012 0.000 1.040 123 E HN 0.076 nan 8.360 nan 0.000 0.408 124 S N 3.981 119.685 115.700 0.008 0.000 2.411 124 S HA 0.209 4.697 4.470 0.030 0.000 0.304 124 S C -0.267 174.336 174.600 0.006 0.000 1.098 124 S CA -0.846 57.358 58.200 0.006 0.000 1.068 124 S CB 0.069 63.272 63.200 0.005 0.000 1.032 124 S HN 0.367 nan 8.310 nan 0.000 0.511 125 N N 3.009 121.714 118.700 0.007 0.000 2.361 125 N HA 0.331 5.089 4.740 0.030 0.000 0.302 125 N C 0.754 176.267 175.510 0.006 0.000 1.074 125 N CA -0.561 52.494 53.050 0.007 0.000 0.850 125 N CB 1.896 40.389 38.487 0.010 0.000 1.228 125 N HN 0.634 nan 8.380 nan 0.000 0.491 126 I N 1.444 122.016 120.570 0.004 0.000 2.546 126 I HA -0.079 4.109 4.170 0.030 0.000 0.255 126 I C -0.104 176.015 176.117 0.003 0.000 1.163 126 I CA 0.862 62.163 61.300 0.003 0.000 1.457 126 I CB 0.498 38.498 38.000 0.001 0.000 1.092 126 I HN 0.153 nan 8.210 nan 0.000 0.434 127 V N 2.567 122.484 119.914 0.005 0.000 2.370 127 V HA 0.527 4.665 4.120 0.030 0.000 0.283 127 V C 0.403 176.505 176.094 0.013 0.000 1.023 127 V CA -0.719 61.585 62.300 0.007 0.000 0.857 127 V CB 0.903 32.729 31.823 0.004 0.000 0.985 127 V HN 0.235 nan 8.190 nan 0.000 0.443 128 A N 7.714 130.544 122.820 0.017 0.000 2.340 128 A HA 0.737 5.075 4.320 0.030 0.000 0.268 128 A C -1.885 175.722 177.584 0.038 0.000 1.100 128 A CA -1.156 50.895 52.037 0.022 0.000 0.803 128 A CB -0.105 18.905 19.000 0.018 0.000 1.043 128 A HN 0.710 nan 8.150 nan 0.000 0.488 129 P HA 0.027 nan 4.420 nan 0.000 0.269 129 P C -1.059 176.290 177.300 0.082 0.000 1.209 129 P CA 0.150 63.284 63.100 0.057 0.000 0.776 129 P CB 0.199 31.920 31.700 0.036 0.000 0.876 130 Y N 3.236 123.508 120.300 -0.048 0.000 2.539 130 Y HA 0.314 4.882 4.550 0.030 0.000 0.352 130 Y C -0.407 175.414 175.900 -0.131 0.000 1.004 130 Y CA -0.393 57.656 58.100 -0.085 0.000 1.278 130 Y CB -0.133 38.280 38.460 -0.078 0.000 1.136 130 Y HN 0.175 nan 8.280 nan 0.000 0.528 131 L N 10.250 131.201 121.223 -0.454 0.000 2.457 131 L HA 0.320 4.678 4.340 0.030 0.000 0.252 131 L C -1.851 174.610 176.870 -0.682 0.000 1.132 131 L CA -1.445 53.086 54.840 -0.515 0.000 0.938 131 L CB 1.501 43.402 42.059 -0.264 0.000 1.246 131 L HN 0.490 nan 8.230 nan 0.000 0.476 132 P HA 0.019 nan 4.420 nan 0.000 0.240 132 P C -0.057 176.803 177.300 -0.732 0.000 1.190 132 P CA 0.603 63.075 63.100 -1.047 0.000 0.781 132 P CB 0.161 31.012 31.700 -1.414 0.000 0.931 133 F N 0.606 120.395 119.950 -0.268 0.000 2.443 133 F HA 0.422 4.966 4.527 0.029 0.000 0.335 133 F C 0.848 176.546 175.800 -0.169 0.000 1.104 133 F CA -1.438 56.447 58.000 -0.191 0.000 1.013 133 F CB 1.007 39.883 39.000 -0.207 0.000 1.136 133 F HN -0.300 nan 8.300 nan 0.000 0.470 134 E N 2.976 123.223 120.200 0.079 0.000 2.191 134 E HA 0.577 4.945 4.350 0.030 0.000 0.278 134 E C -0.506 176.112 176.600 0.029 0.000 0.972 134 E CA -0.900 55.514 56.400 0.023 0.000 0.804 134 E CB 1.790 31.499 29.700 0.014 0.000 1.110 134 E HN 0.505 nan 8.360 nan 0.000 0.394 135 R N 1.103 121.608 120.500 0.007 0.000 2.744 135 R HA 0.304 4.661 4.340 0.030 0.000 0.279 135 R C -0.565 175.745 176.300 0.016 0.000 0.977 135 R CA -0.740 55.367 56.100 0.012 0.000 0.906 135 R CB 2.270 32.572 30.300 0.002 0.000 1.197 135 R HN 0.437 nan 8.270 nan 0.000 0.463 136 S N 1.366 117.085 115.700 0.033 0.000 2.572 136 S HA 0.098 4.586 4.470 0.030 0.000 0.279 136 S C 1.445 176.038 174.600 -0.011 0.000 1.341 136 S CA -0.427 57.803 58.200 0.049 0.000 1.043 136 S CB 0.484 63.739 63.200 0.093 0.000 0.887 136 S HN 0.562 nan 8.310 nan 0.000 0.516 137 L N 3.101 124.256 121.223 -0.114 0.000 2.465 137 L HA 0.058 4.416 4.340 0.030 0.000 0.224 137 L C -0.441 176.117 176.870 -0.521 0.000 1.145 137 L CA 0.575 55.199 54.840 -0.360 0.000 0.834 137 L CB -0.258 41.443 42.059 -0.597 0.000 0.944 137 L HN 0.647 nan 8.230 nan 0.000 0.451 138 Y N -0.803 119.531 120.300 0.057 0.000 2.468 138 Y HA 0.676 5.243 4.550 0.028 0.000 0.342 138 Y C 0.138 176.071 175.900 0.056 0.000 1.021 138 Y CA -1.024 57.115 58.100 0.066 0.000 1.079 138 Y CB 1.455 39.899 38.460 -0.026 0.000 1.226 138 Y HN -0.198 nan 8.280 nan 0.000 0.460 139 A N 1.065 124.011 122.820 0.209 0.000 2.498 139 A HA 0.572 4.910 4.320 0.030 0.000 0.298 139 A C 0.345 177.991 177.584 0.103 0.000 1.075 139 A CA -0.665 51.444 52.037 0.120 0.000 0.714 139 A CB 1.546 20.596 19.000 0.083 0.000 1.299 139 A HN 0.696 nan 8.150 nan 0.000 0.407 140 E N 0.232 120.472 120.200 0.067 0.000 2.274 140 E HA -0.021 4.346 4.350 0.030 0.000 0.194 140 E C -0.881 175.744 176.600 0.042 0.000 0.996 140 E CA 1.395 57.825 56.400 0.049 0.000 0.840 140 E CB -0.407 29.313 29.700 0.033 0.000 0.772 140 E HN 0.640 nan 8.360 nan 0.000 0.491 141 P HA 0.185 nan 4.420 nan 0.000 0.187 141 P C -2.168 175.147 177.300 0.025 0.000 1.067 141 P CA 0.123 63.247 63.100 0.040 0.000 0.882 141 P CB -1.277 30.448 31.700 0.041 0.000 0.734 142 P HA 0.269 nan 4.420 nan 0.000 0.219 142 P C -0.453 176.852 177.300 0.008 0.000 1.847 142 P CA -0.169 62.936 63.100 0.009 0.000 1.059 142 P CB -1.189 30.514 31.700 0.005 0.000 1.900 143 D N 3.086 123.491 120.400 0.009 0.000 2.973 143 D HA -0.114 4.544 4.640 0.030 0.000 0.214 143 D C -1.531 174.772 176.300 0.005 0.000 1.079 143 D CA -0.516 53.488 54.000 0.008 0.000 0.797 143 D CB -0.618 40.186 40.800 0.007 0.000 1.168 143 D HN 0.240 nan 8.370 nan 0.000 0.515 144 P HA -0.019 nan 4.420 nan 0.000 0.281 144 P C 0.163 177.464 177.300 0.002 0.000 1.349 144 P CA 0.085 63.187 63.100 0.003 0.000 0.742 144 P CB 0.044 31.747 31.700 0.004 0.000 1.202 145 L N 0.533 121.757 121.223 0.002 0.000 2.589 145 L HA 0.330 4.688 4.340 0.030 0.000 0.244 145 L C -0.581 176.289 176.870 -0.001 0.000 1.159 145 L CA -0.132 54.708 54.840 0.001 0.000 1.074 145 L CB -0.680 41.380 42.059 0.001 0.000 1.391 145 L HN -0.062 nan 8.230 nan 0.000 0.423 146 L N 1.774 122.996 121.223 -0.001 0.000 2.323 146 L HA 0.592 4.949 4.340 0.030 0.000 0.265 146 L C 0.297 177.167 176.870 -0.000 0.000 1.012 146 L CA -0.993 53.847 54.840 0.000 0.000 0.820 146 L CB 1.970 44.029 42.059 0.000 0.000 1.334 146 L HN 0.231 nan 8.230 nan 0.000 0.427 147 R N 1.524 122.025 120.500 0.001 0.000 2.441 147 R HA 0.313 4.671 4.340 0.030 0.000 0.284 147 R C -0.556 175.744 176.300 -0.000 0.000 1.070 147 R CA -0.034 56.066 56.100 0.000 0.000 1.047 147 R CB 1.107 31.408 30.300 0.002 0.000 1.016 147 R HN 0.644 nan 8.270 nan 0.000 0.477 148 Q N 0.762 120.561 119.800 -0.002 0.000 2.199 148 Q HA 0.475 4.833 4.340 0.030 0.000 0.205 148 Q C -0.534 175.464 176.000 -0.003 0.000 1.001 148 Q CA -1.022 54.779 55.803 -0.003 0.000 1.019 148 Q CB 1.560 30.295 28.738 -0.005 0.000 1.132 148 Q HN 0.272 nan 8.270 nan 0.000 0.530 149 V N 0.842 120.753 119.914 -0.005 0.000 2.815 149 V HA 0.411 4.549 4.120 0.030 0.000 0.314 149 V C -0.337 175.750 176.094 -0.013 0.000 1.064 149 V CA -0.750 61.546 62.300 -0.008 0.000 0.952 149 V CB 1.846 33.664 31.823 -0.008 0.000 1.020 149 V HN 0.557 nan 8.190 nan 0.000 0.439 150 I N 3.857 124.416 120.570 -0.018 0.000 2.312 150 I HA 0.335 4.523 4.170 0.030 0.000 0.291 150 I C -0.059 176.038 176.117 -0.033 0.000 1.031 150 I CA 0.143 61.429 61.300 -0.023 0.000 1.293 150 I CB 0.948 38.934 38.000 -0.024 0.000 1.403 150 I HN 0.899 nan 8.210 nan 0.000 0.484 151 D N 3.412 123.799 120.400 -0.023 0.000 2.523 151 D HA 0.066 4.724 4.640 0.030 0.000 0.269 151 D C -0.067 176.227 176.300 -0.009 0.000 1.374 151 D CA -0.160 53.824 54.000 -0.026 0.000 0.820 151 D CB 0.256 41.043 40.800 -0.021 0.000 1.211 151 D HN 0.431 nan 8.370 nan 0.000 0.502 152 Q N 1.089 120.890 119.800 0.002 0.000 2.365 152 Q HA 0.513 4.871 4.340 0.030 0.000 0.269 152 Q C -2.718 173.293 176.000 0.018 0.000 1.061 152 Q CA -2.124 53.687 55.803 0.013 0.000 0.816 152 Q CB 2.992 31.741 28.738 0.019 0.000 1.325 152 Q HN -0.012 nan 8.270 nan 0.000 0.446 153 P HA 0.057 nan 4.420 nan 0.000 0.275 153 P C -1.254 176.030 177.300 -0.026 0.000 1.228 153 P CA -0.092 62.985 63.100 -0.037 0.000 0.786 153 P CB 0.476 32.098 31.700 -0.131 0.000 0.927 154 F N 3.635 123.499 119.950 -0.142 0.000 2.375 154 F HA 0.447 4.992 4.527 0.030 0.000 0.361 154 F C -0.217 175.485 175.800 -0.162 0.000 1.117 154 F CA -1.083 56.839 58.000 -0.130 0.000 1.037 154 F CB 0.388 39.341 39.000 -0.078 0.000 1.192 154 F HN 0.114 nan 8.300 nan 0.000 0.452 155 I N 7.551 127.719 120.570 -0.670 0.000 2.371 155 I HA 0.101 4.289 4.170 0.030 0.000 0.290 155 I C 0.686 176.508 176.117 -0.493 0.000 1.028 155 I CA -0.041 60.950 61.300 -0.515 0.000 1.345 155 I CB 1.298 39.009 38.000 -0.481 0.000 1.407 155 I HN 0.738 nan 8.210 nan 0.000 0.501 156 L N 4.932 126.034 121.223 -0.202 0.000 2.463 156 L HA 0.253 4.611 4.340 0.030 0.000 0.219 156 L C 1.491 178.320 176.870 -0.069 0.000 1.088 156 L CA 0.397 55.179 54.840 -0.096 0.000 0.849 156 L CB -0.145 41.935 42.059 0.035 0.000 1.012 156 L HN 1.036 nan 8.230 nan 0.000 0.468 157 G N 1.227 109.995 108.800 -0.054 0.000 2.160 157 G HA2 -0.223 3.755 3.960 0.030 0.000 0.244 157 G HA3 -0.223 3.755 3.960 0.030 0.000 0.244 157 G C -0.130 174.758 174.900 -0.019 0.000 1.022 157 G CA 0.099 45.181 45.100 -0.029 0.000 0.741 157 G HN 0.128 nan 8.290 nan 0.000 0.508 158 V N 0.448 120.357 119.914 -0.008 0.000 2.409 158 V HA 0.359 4.497 4.120 0.030 0.000 0.290 158 V C 1.581 177.644 176.094 -0.052 0.000 1.017 158 V CA -0.611 61.675 62.300 -0.024 0.000 0.841 158 V CB 1.354 33.182 31.823 0.007 0.000 1.003 158 V HN 0.384 nan 8.190 nan 0.000 0.426 159 R N 3.056 123.460 120.500 -0.161 0.000 2.103 159 R HA -0.200 4.158 4.340 0.030 0.000 0.242 159 R C 2.255 178.368 176.300 -0.311 0.000 1.142 159 R CA 1.750 57.641 56.100 -0.347 0.000 0.960 159 R CB -0.243 29.600 30.300 -0.761 0.000 0.858 159 R HN 0.820 nan 8.270 nan 0.000 0.439 160 A N 1.007 123.694 122.820 -0.222 0.000 1.902 160 A HA -0.151 4.187 4.320 0.030 0.000 0.217 160 A C 2.128 179.756 177.584 0.073 0.000 1.181 160 A CA 1.331 53.343 52.037 -0.041 0.000 0.623 160 A CB -0.385 18.620 19.000 0.008 0.000 0.818 160 A HN 0.198 nan 8.150 nan 0.000 0.443 161 I N -0.614 119.993 120.570 0.060 0.000 2.296 161 I HA -0.129 4.059 4.170 0.030 0.000 0.242 161 I C 1.775 177.981 176.117 0.148 0.000 1.087 161 I CA 1.108 62.465 61.300 0.096 0.000 1.393 161 I CB -0.493 37.556 38.000 0.081 0.000 1.093 161 I HN 0.166 nan 8.210 nan 0.000 0.421 162 D N 1.190 121.686 120.400 0.160 0.000 2.149 162 D HA -0.147 4.511 4.640 0.030 0.000 0.198 162 D C 2.121 178.674 176.300 0.422 0.000 0.990 162 D CA 1.657 55.827 54.000 0.283 0.000 0.839 162 D CB -0.466 40.517 40.800 0.306 0.000 0.948 162 D HN 0.433 nan 8.370 nan 0.000 0.460 163 G N -0.058 108.957 108.800 0.359 0.000 2.395 163 G HA2 -0.043 3.934 3.960 0.030 0.000 0.214 163 G HA3 -0.043 3.934 3.960 0.030 0.000 0.214 163 G C 1.564 176.735 174.900 0.452 0.000 1.177 163 G CA 0.109 45.495 45.100 0.476 0.000 0.794 163 G HN 0.263 nan 8.290 nan 0.000 0.532 164 L N -0.912 120.497 121.223 0.310 0.000 2.672 164 L HA 0.461 4.819 4.340 0.030 0.000 0.236 164 L C 0.581 177.530 176.870 0.131 0.000 1.092 164 L CA 0.196 55.161 54.840 0.208 0.000 0.887 164 L CB 0.514 42.683 42.059 0.184 0.000 1.168 164 L HN 0.048 nan 8.230 nan 0.000 0.502 165 L N -0.205 121.094 121.223 0.127 0.000 2.980 165 L HA 0.222 4.579 4.340 0.030 0.000 0.314 165 L C -0.219 176.699 176.870 0.081 0.000 1.303 165 L CA -0.251 54.633 54.840 0.073 0.000 0.785 165 L CB 1.018 43.105 42.059 0.047 0.000 1.190 165 L HN -0.082 nan 8.230 nan 0.000 0.567 166 T N -0.000 114.609 114.554 0.092 0.000 2.908 166 T HA 0.043 4.411 4.350 0.030 0.000 0.301 166 T C 0.515 175.260 174.700 0.074 0.000 1.019 166 T CA 0.013 62.175 62.100 0.104 0.000 1.152 166 T CB 0.327 69.250 68.868 0.093 0.000 0.966 166 T HN 0.264 nan 8.240 nan 0.000 0.540 167 C N 3.189 122.546 119.300 0.095 0.000 2.500 167 C HA 0.747 5.225 4.460 0.030 0.000 0.367 167 C C 1.360 176.411 174.990 0.101 0.000 1.283 167 C CA -0.594 58.488 59.018 0.106 0.000 2.456 167 C CB 0.317 28.167 27.740 0.184 0.000 2.457 167 C HN 1.075 nan 8.230 nan 0.000 0.632 168 G N 0.373 109.216 108.800 0.071 0.000 2.481 168 G HA2 0.635 4.613 3.960 0.030 0.000 0.315 168 G HA3 0.635 4.613 3.960 0.030 0.000 0.315 168 G C -0.758 174.163 174.900 0.034 0.000 1.231 168 G CA -0.651 44.482 45.100 0.055 0.000 0.968 168 G HN 0.747 nan 8.290 nan 0.000 0.482 169 I N 1.482 122.090 120.570 0.064 0.000 2.662 169 I HA 0.229 4.417 4.170 0.030 0.000 0.285 169 I C 1.486 177.569 176.117 -0.057 0.000 1.161 169 I CA 1.659 62.971 61.300 0.019 0.000 1.415 169 I CB 0.646 38.694 38.000 0.080 0.000 1.385 169 I HN 0.964 nan 8.210 nan 0.000 0.552 170 G N 4.099 112.817 108.800 -0.137 0.000 2.175 170 G HA2 -0.260 3.718 3.960 0.030 0.000 0.244 170 G HA3 -0.260 3.718 3.960 0.030 0.000 0.244 170 G C 0.243 175.088 174.900 -0.091 0.000 0.982 170 G CA -0.243 44.794 45.100 -0.104 0.000 0.641 170 G HN 0.636 nan 8.290 nan 0.000 0.527 171 Q N -0.032 119.701 119.800 -0.111 0.000 2.392 171 Q HA 0.504 4.862 4.340 0.030 0.000 0.262 171 Q C 0.165 176.134 176.000 -0.052 0.000 1.003 171 Q CA -0.155 55.611 55.803 -0.061 0.000 0.888 171 Q CB 0.328 29.035 28.738 -0.050 0.000 1.260 171 Q HN 0.339 nan 8.270 nan 0.000 0.435 172 R N 2.933 123.448 120.500 0.026 0.000 2.229 172 R HA 0.470 4.828 4.340 0.030 0.000 0.332 172 R C -0.995 175.382 176.300 0.128 0.000 0.989 172 R CA -0.004 56.166 56.100 0.116 0.000 0.842 172 R CB 0.782 31.175 30.300 0.155 0.000 1.119 172 R HN 0.482 nan 8.270 nan 0.000 0.456 173 I N 1.192 121.841 120.570 0.131 0.000 2.509 173 I HA 0.516 4.703 4.170 0.030 0.000 0.293 173 I C 0.501 176.724 176.117 0.176 0.000 1.020 173 I CA -0.785 60.593 61.300 0.129 0.000 1.088 173 I CB 2.511 40.542 38.000 0.053 0.000 1.267 173 I HN 0.609 nan 8.210 nan 0.000 0.430 174 G N 6.180 115.118 108.800 0.230 0.000 2.388 174 G HA2 0.776 4.754 3.960 0.030 0.000 0.330 174 G HA3 0.776 4.754 3.960 0.030 0.000 0.330 174 G C -0.815 174.190 174.900 0.176 0.000 1.142 174 G CA -0.469 44.726 45.100 0.159 0.000 0.908 174 G HN 0.479 nan 8.290 nan 0.000 0.473 175 I N 1.259 121.828 120.570 -0.000 0.000 2.382 175 I HA 0.320 4.508 4.170 0.030 0.000 0.286 175 I C -0.983 175.108 176.117 -0.042 0.000 1.002 175 I CA -0.488 60.864 61.300 0.085 0.000 1.135 175 I CB 1.671 39.699 38.000 0.047 0.000 1.288 175 I HN 0.268 nan 8.210 nan 0.000 0.448 176 F N 5.359 125.357 119.950 0.079 0.000 2.411 176 F HA 0.737 5.269 4.527 0.010 0.000 0.352 176 F C 0.412 176.248 175.800 0.061 0.000 1.123 176 F CA -0.477 57.563 58.000 0.066 0.000 1.044 176 F CB 1.707 40.749 39.000 0.070 0.000 1.135 176 F HN 0.461 nan 8.300 nan 0.000 0.461 177 A N 2.283 125.202 122.820 0.165 0.000 2.540 177 A HA 0.716 5.054 4.320 0.030 0.000 0.297 177 A C -0.364 177.277 177.584 0.095 0.000 1.056 177 A CA -0.381 51.730 52.037 0.124 0.000 0.700 177 A CB 0.780 19.838 19.000 0.096 0.000 1.280 177 A HN 0.864 nan 8.150 nan 0.000 0.398 178 G N 0.177 109.033 108.800 0.093 0.000 2.509 178 G HA2 0.516 4.494 3.960 0.030 0.000 0.269 178 G HA3 0.516 4.494 3.960 0.030 0.000 0.269 178 G C 0.189 175.130 174.900 0.067 0.000 1.416 178 G CA -0.092 45.053 45.100 0.075 0.000 1.052 178 G HN 0.911 nan 8.290 nan 0.000 0.542 179 S N -1.151 114.584 115.700 0.059 0.000 2.580 179 S HA 0.454 4.942 4.470 0.030 0.000 0.274 179 S C 1.122 175.764 174.600 0.070 0.000 1.329 179 S CA 0.687 58.920 58.200 0.056 0.000 1.036 179 S CB 1.040 64.268 63.200 0.045 0.000 0.919 179 S HN 1.897 nan 8.310 nan 0.000 0.515 180 G N 0.435 109.277 108.800 0.070 0.000 2.249 180 G HA2 -0.230 3.747 3.960 0.030 0.000 0.273 180 G HA3 -0.230 3.747 3.960 0.030 0.000 0.273 180 G C 0.382 175.367 174.900 0.143 0.000 1.036 180 G CA 0.348 45.500 45.100 0.088 0.000 0.824 180 G HN 1.451 nan 8.290 nan 0.000 0.504 181 V N -3.777 116.231 119.914 0.156 0.000 3.276 181 V HA 0.694 4.832 4.120 0.030 0.000 0.319 181 V C 1.583 177.866 176.094 0.315 0.000 1.427 181 V CA 0.801 63.251 62.300 0.250 0.000 1.102 181 V CB 0.095 32.022 31.823 0.173 0.000 1.020 181 V HN 2.146 nan 8.190 nan 0.000 0.456 182 G N 1.433 110.328 108.800 0.159 0.000 2.132 182 G HA2 -0.335 3.643 3.960 0.030 0.000 0.234 182 G HA3 -0.335 3.643 3.960 0.030 0.000 0.234 182 G C 0.876 175.817 174.900 0.069 0.000 0.989 182 G CA 0.710 45.833 45.100 0.038 0.000 0.676 182 G HN 0.688 nan 8.290 nan 0.000 0.522 183 K N 0.475 120.922 120.400 0.078 0.000 2.020 183 K HA -0.104 4.233 4.320 0.030 0.000 0.212 183 K C 2.506 179.138 176.600 0.052 0.000 1.050 183 K CA 2.073 58.398 56.287 0.063 0.000 0.929 183 K CB -0.428 32.096 32.500 0.041 0.000 0.714 183 K HN 0.324 nan 8.250 nan 0.000 0.443 184 S N 0.239 115.970 115.700 0.051 0.000 2.382 184 S HA -0.110 4.377 4.470 0.030 0.000 0.228 184 S C 1.865 176.562 174.600 0.162 0.000 1.027 184 S CA 1.774 60.041 58.200 0.113 0.000 0.991 184 S CB -0.367 62.916 63.200 0.137 0.000 0.823 184 S HN 0.483 nan 8.310 nan 0.000 0.469 185 T N 2.521 117.116 114.554 0.069 0.000 2.746 185 T HA -0.063 4.305 4.350 0.030 0.000 0.267 185 T C 1.759 176.492 174.700 0.055 0.000 1.039 185 T CA 1.160 63.277 62.100 0.028 0.000 1.142 185 T CB -0.425 68.403 68.868 -0.066 0.000 0.866 185 T HN 0.218 nan 8.240 nan 0.000 0.444 186 L N 0.999 122.263 121.223 0.069 0.000 2.046 186 L HA 0.045 4.403 4.340 0.030 0.000 0.208 186 L C 2.135 179.062 176.870 0.095 0.000 1.077 186 L CA 1.555 56.443 54.840 0.079 0.000 0.747 186 L CB -0.702 41.412 42.059 0.091 0.000 0.896 186 L HN 0.252 nan 8.230 nan 0.000 0.432 187 L N -0.833 120.463 121.223 0.121 0.000 2.046 187 L HA -0.128 4.229 4.340 0.030 0.000 0.208 187 L C 2.552 179.585 176.870 0.270 0.000 1.077 187 L CA 1.290 56.228 54.840 0.164 0.000 0.747 187 L CB -1.588 40.533 42.059 0.103 0.000 0.896 187 L HN 0.474 nan 8.230 nan 0.000 0.432 188 G N -0.130 108.843 108.800 0.289 0.000 2.446 188 G HA2 -0.279 3.699 3.960 0.030 0.000 0.217 188 G HA3 -0.279 3.699 3.960 0.030 0.000 0.217 188 G C 1.646 176.568 174.900 0.037 0.000 1.168 188 G CA 0.705 45.866 45.100 0.103 0.000 0.771 188 G HN 0.191 nan 8.290 nan 0.000 0.551 189 M N -0.108 119.516 119.600 0.040 0.000 2.108 189 M HA 0.021 4.519 4.480 0.030 0.000 0.261 189 M C 2.559 178.872 176.300 0.021 0.000 1.066 189 M CA 1.185 56.494 55.300 0.015 0.000 1.107 189 M CB -0.339 32.271 32.600 0.018 0.000 1.356 189 M HN 0.214 nan 8.290 nan 0.000 0.406 190 I N -0.650 119.950 120.570 0.050 0.000 2.202 190 I HA -0.315 3.873 4.170 0.030 0.000 0.242 190 I C 2.464 178.611 176.117 0.050 0.000 1.091 190 I CA 1.025 62.358 61.300 0.055 0.000 1.368 190 I CB -0.442 37.607 38.000 0.082 0.000 1.058 190 I HN 0.383 nan 8.210 nan 0.000 0.410 191 C N 0.903 120.244 119.300 0.068 0.000 2.413 191 C HA -0.135 4.342 4.460 0.030 0.000 0.277 191 C C 2.524 177.514 174.990 0.000 0.000 1.265 191 C CA 0.912 59.960 59.018 0.051 0.000 1.752 191 C CB -1.383 26.401 27.740 0.073 0.000 1.998 191 C HN 0.554 nan 8.230 nan 0.000 0.489 192 N N 0.303 118.993 118.700 -0.017 0.000 2.416 192 N HA 0.002 4.760 4.740 0.030 0.000 0.177 192 N C 1.729 177.216 175.510 -0.039 0.000 1.036 192 N CA 1.375 54.403 53.050 -0.038 0.000 0.901 192 N CB -0.327 38.132 38.487 -0.047 0.000 0.976 192 N HN 0.637 nan 8.380 nan 0.000 0.444 193 G N -0.543 108.236 108.800 -0.036 0.000 2.833 193 G HA2 0.334 4.312 3.960 0.030 0.000 0.210 193 G HA3 0.334 4.312 3.960 0.030 0.000 0.210 193 G C 0.424 175.270 174.900 -0.090 0.000 1.139 193 G CA 0.233 45.302 45.100 -0.052 0.000 0.771 193 G HN 0.360 nan 8.290 nan 0.000 0.535 194 A N 0.478 123.242 122.820 -0.093 0.000 2.445 194 A HA 0.528 4.866 4.320 0.030 0.000 0.242 194 A C 0.739 178.163 177.584 -0.266 0.000 1.075 194 A CA -0.005 51.910 52.037 -0.204 0.000 0.777 194 A CB 0.376 19.331 19.000 -0.076 0.000 1.013 194 A HN 0.127 nan 8.150 nan 0.000 0.493 195 S N 1.318 116.720 115.700 -0.497 0.000 4.183 195 S HA 0.432 4.920 4.470 0.030 0.000 0.195 195 S C 0.240 174.682 174.600 -0.264 0.000 1.421 195 S CA 0.342 58.320 58.200 -0.369 0.000 0.920 195 S CB -0.755 62.209 63.200 -0.393 0.000 1.525 195 S HN 1.023 nan 8.310 nan 0.000 0.447 196 A N 1.092 123.858 122.820 -0.091 0.000 2.365 196 A HA 0.584 4.922 4.320 0.030 0.000 0.318 196 A C 0.372 177.961 177.584 0.008 0.000 1.091 196 A CA -0.739 51.336 52.037 0.064 0.000 0.763 196 A CB 0.889 19.991 19.000 0.170 0.000 1.248 196 A HN 0.342 nan 8.150 nan 0.000 0.442 197 D N 0.428 120.836 120.400 0.013 0.000 2.162 197 D HA 0.062 4.720 4.640 0.030 0.000 0.203 197 D C 0.324 176.588 176.300 -0.059 0.000 0.967 197 D CA 1.609 55.597 54.000 -0.018 0.000 0.840 197 D CB 0.237 41.034 40.800 -0.005 0.000 0.972 197 D HN 0.402 nan 8.370 nan 0.000 0.482 198 I N 0.892 121.421 120.570 -0.068 0.000 2.656 198 I HA 0.316 4.504 4.170 0.030 0.000 0.292 198 I C -0.599 175.461 176.117 -0.095 0.000 1.144 198 I CA -0.589 60.615 61.300 -0.160 0.000 1.038 198 I CB 2.453 40.272 38.000 -0.300 0.000 1.244 198 I HN -0.260 nan 8.210 nan 0.000 0.420 199 I N 5.491 126.001 120.570 -0.099 0.000 2.378 199 I HA 0.433 4.620 4.170 0.030 0.000 0.291 199 I C -0.417 175.668 176.117 -0.053 0.000 0.992 199 I CA -0.916 60.358 61.300 -0.044 0.000 1.154 199 I CB 2.177 40.173 38.000 -0.007 0.000 1.315 199 I HN 0.110 nan 8.210 nan 0.000 0.448 200 V N 7.520 127.416 119.914 -0.030 0.000 2.357 200 V HA 0.411 4.549 4.120 0.030 0.000 0.284 200 V C -0.051 176.034 176.094 -0.015 0.000 1.018 200 V CA -0.466 61.830 62.300 -0.006 0.000 0.841 200 V CB 1.563 33.404 31.823 0.030 0.000 0.991 200 V HN 0.494 nan 8.190 nan 0.000 0.437 201 L N 4.215 125.443 121.223 0.008 0.000 2.309 201 L HA 0.823 5.181 4.340 0.030 0.000 0.282 201 L C 0.317 177.181 176.870 -0.010 0.000 1.036 201 L CA -0.386 54.455 54.840 0.002 0.000 0.806 201 L CB 1.783 43.887 42.059 0.075 0.000 1.220 201 L HN 0.722 nan 8.230 nan 0.000 0.429 202 A N 5.677 128.468 122.820 -0.048 0.000 2.285 202 A HA 0.668 5.006 4.320 0.030 0.000 0.310 202 A C -0.790 176.759 177.584 -0.058 0.000 1.266 202 A CA -0.430 51.586 52.037 -0.035 0.000 0.832 202 A CB 0.370 19.345 19.000 -0.042 0.000 1.163 202 A HN 0.649 nan 8.150 nan 0.000 0.499 203 L N 4.389 125.590 121.223 -0.037 0.000 2.283 203 L HA 0.482 4.839 4.340 0.030 0.000 0.281 203 L C -0.802 176.058 176.870 -0.017 0.000 1.033 203 L CA -0.019 54.785 54.840 -0.060 0.000 0.848 203 L CB 0.585 42.617 42.059 -0.046 0.000 1.226 203 L HN 0.570 nan 8.230 nan 0.000 0.429 204 I N 2.558 123.120 120.570 -0.014 0.000 2.389 204 I HA 0.451 4.639 4.170 0.030 0.000 0.288 204 I C 0.997 177.124 176.117 0.016 0.000 0.999 204 I CA -0.354 60.960 61.300 0.022 0.000 1.129 204 I CB 1.785 39.822 38.000 0.062 0.000 1.288 204 I HN 0.798 nan 8.210 nan 0.000 0.444 205 G N 3.664 112.476 108.800 0.020 0.000 2.176 205 G HA2 -0.174 3.804 3.960 0.030 0.000 0.253 205 G HA3 -0.174 3.804 3.960 0.030 0.000 0.253 205 G C 0.113 175.019 174.900 0.010 0.000 0.979 205 G CA -0.355 44.755 45.100 0.017 0.000 0.641 205 G HN 0.562 nan 8.290 nan 0.000 0.530 206 E N 0.063 120.266 120.200 0.005 0.000 2.267 206 E HA 0.527 4.894 4.350 0.030 0.000 0.258 206 E C 0.778 177.385 176.600 0.012 0.000 1.074 206 E CA -0.757 55.646 56.400 0.006 0.000 0.915 206 E CB 0.880 30.579 29.700 -0.002 0.000 1.186 206 E HN 0.413 nan 8.360 nan 0.000 0.439 207 R N -0.414 120.094 120.500 0.014 0.000 2.615 207 R HA 0.206 4.564 4.340 0.030 0.000 0.270 207 R C 1.591 177.904 176.300 0.021 0.000 1.081 207 R CA 0.216 56.326 56.100 0.016 0.000 1.154 207 R CB 0.268 30.577 30.300 0.015 0.000 1.063 207 R HN 0.699 nan 8.270 nan 0.000 0.519 208 G N 1.099 109.911 108.800 0.021 0.000 2.469 208 G HA2 -0.330 3.648 3.960 0.030 0.000 0.220 208 G HA3 -0.330 3.648 3.960 0.030 0.000 0.220 208 G C 1.392 176.309 174.900 0.029 0.000 1.136 208 G CA 0.843 45.958 45.100 0.025 0.000 0.759 208 G HN 0.626 nan 8.290 nan 0.000 0.562 209 R N 0.333 120.847 120.500 0.024 0.000 2.083 209 R HA -0.121 4.237 4.340 0.030 0.000 0.237 209 R C 2.406 178.727 176.300 0.035 0.000 1.137 209 R CA 1.911 58.026 56.100 0.025 0.000 0.951 209 R CB -0.247 30.065 30.300 0.019 0.000 0.851 209 R HN 0.307 nan 8.270 nan 0.000 0.434 210 E N -0.272 119.950 120.200 0.036 0.000 2.150 210 E HA -0.092 4.275 4.350 0.030 0.000 0.193 210 E C 1.888 178.535 176.600 0.079 0.000 0.985 210 E CA 1.083 57.512 56.400 0.048 0.000 0.814 210 E CB 0.058 29.776 29.700 0.030 0.000 0.752 210 E HN 0.155 nan 8.360 nan 0.000 0.466 211 V N 1.133 121.090 119.914 0.071 0.000 2.307 211 V HA -0.293 3.845 4.120 0.030 0.000 0.245 211 V C 1.584 177.753 176.094 0.126 0.000 1.045 211 V CA 2.127 64.490 62.300 0.106 0.000 1.024 211 V CB -0.628 31.239 31.823 0.073 0.000 0.651 211 V HN 0.316 nan 8.190 nan 0.000 0.449 212 N N -0.269 118.475 118.700 0.073 0.000 2.223 212 N HA -0.176 4.582 4.740 0.030 0.000 0.185 212 N C 1.821 177.356 175.510 0.042 0.000 1.016 212 N CA 1.185 54.264 53.050 0.048 0.000 0.863 212 N CB -0.105 38.398 38.487 0.027 0.000 0.983 212 N HN 0.588 nan 8.380 nan 0.000 0.429 213 E N 0.116 120.352 120.200 0.060 0.000 2.106 213 E HA -0.178 4.189 4.350 0.030 0.000 0.192 213 E C 1.448 178.093 176.600 0.076 0.000 0.984 213 E CA 0.714 57.145 56.400 0.051 0.000 0.806 213 E CB -0.064 29.666 29.700 0.051 0.000 0.750 213 E HN 0.359 nan 8.360 nan 0.000 0.458 214 F N 1.332 121.273 119.950 -0.014 0.000 2.128 214 F HA -0.093 4.454 4.527 0.033 0.000 0.295 214 F C 1.851 177.641 175.800 -0.016 0.000 1.100 214 F CA 1.110 59.101 58.000 -0.016 0.000 1.260 214 F CB -0.155 38.837 39.000 -0.013 0.000 1.009 214 F HN -0.104 nan 8.300 nan 0.000 0.476 215 L N 0.144 121.298 121.223 -0.115 0.000 2.127 215 L HA -0.202 4.156 4.340 0.030 0.000 0.211 215 L C 2.726 179.462 176.870 -0.223 0.000 1.089 215 L CA 1.098 55.810 54.840 -0.214 0.000 0.757 215 L CB -1.297 40.742 42.059 -0.034 0.000 0.899 215 L HN 0.267 nan 8.230 nan 0.000 0.434 216 A N 0.181 122.914 122.820 -0.145 0.000 2.070 216 A HA -0.132 4.206 4.320 0.030 0.000 0.220 216 A C 2.157 179.648 177.584 -0.156 0.000 1.159 216 A CA 1.184 53.151 52.037 -0.117 0.000 0.656 216 A CB -0.589 18.370 19.000 -0.068 0.000 0.800 216 A HN 0.435 nan 8.150 nan 0.000 0.453 217 L N -0.759 120.321 121.223 -0.239 0.000 2.465 217 L HA 0.078 4.436 4.340 0.030 0.000 0.224 217 L C -0.020 176.707 176.870 -0.239 0.000 1.145 217 L CA 0.098 54.799 54.840 -0.231 0.000 0.834 217 L CB -0.417 41.481 42.059 -0.269 0.000 0.944 217 L HN 0.265 nan 8.230 nan 0.000 0.451 218 L N 1.914 122.972 121.223 -0.275 0.000 2.280 218 L HA 0.396 4.754 4.340 0.030 0.000 0.287 218 L C -2.084 174.704 176.870 -0.137 0.000 1.023 218 L CA -1.945 52.765 54.840 -0.217 0.000 0.819 218 L CB 0.913 42.815 42.059 -0.262 0.000 1.212 218 L HN -0.185 nan 8.230 nan 0.000 0.420 219 P HA 0.088 nan 4.420 nan 0.000 0.274 219 P C 0.049 177.312 177.300 -0.063 0.000 1.256 219 P CA -0.465 62.591 63.100 -0.074 0.000 0.795 219 P CB 0.947 32.610 31.700 -0.061 0.000 1.038 220 Q N 0.471 120.242 119.800 -0.049 0.000 2.152 220 Q HA -0.136 4.222 4.340 0.030 0.000 0.206 220 Q C 2.083 178.060 176.000 -0.038 0.000 0.985 220 Q CA 2.366 58.145 55.803 -0.040 0.000 0.863 220 Q CB -1.024 27.696 28.738 -0.030 0.000 0.904 220 Q HN 0.662 nan 8.270 nan 0.000 0.422 221 S N -0.503 115.174 115.700 -0.038 0.000 2.402 221 S HA -0.097 4.391 4.470 0.030 0.000 0.229 221 S C 1.996 176.571 174.600 -0.042 0.000 1.021 221 S CA 1.516 59.694 58.200 -0.036 0.000 0.974 221 S CB -0.400 62.780 63.200 -0.034 0.000 0.800 221 S HN 0.263 nan 8.310 nan 0.000 0.484 222 T N 2.957 117.481 114.554 -0.050 0.000 2.770 222 T HA 0.222 4.590 4.350 0.030 0.000 0.258 222 T C 1.739 176.408 174.700 -0.053 0.000 1.039 222 T CA 1.153 63.221 62.100 -0.054 0.000 1.143 222 T CB -0.530 68.298 68.868 -0.066 0.000 0.866 222 T HN 0.284 nan 8.240 nan 0.000 0.428 223 L N 1.196 122.386 121.223 -0.056 0.000 2.129 223 L HA -0.119 4.239 4.340 0.030 0.000 0.212 223 L C 2.693 179.540 176.870 -0.038 0.000 1.087 223 L CA 0.877 55.689 54.840 -0.046 0.000 0.757 223 L CB -0.631 41.401 42.059 -0.045 0.000 0.896 223 L HN 0.218 nan 8.230 nan 0.000 0.434 224 S N -0.203 115.475 115.700 -0.037 0.000 2.447 224 S HA -0.140 4.348 4.470 0.030 0.000 0.233 224 S C 1.542 176.113 174.600 -0.047 0.000 1.006 224 S CA 1.265 59.446 58.200 -0.031 0.000 0.957 224 S CB -0.121 63.065 63.200 -0.024 0.000 0.773 224 S HN 0.548 nan 8.310 nan 0.000 0.507 225 K N -0.582 119.780 120.400 -0.064 0.000 2.414 225 K HA 0.310 4.648 4.320 0.030 0.000 0.204 225 K C -0.442 176.081 176.600 -0.129 0.000 1.026 225 K CA -0.205 56.020 56.287 -0.102 0.000 1.108 225 K CB -0.000 32.447 32.500 -0.088 0.000 0.855 225 K HN 0.105 nan 8.250 nan 0.000 0.517 226 C N 1.474 120.721 119.300 -0.088 0.000 2.358 226 C HA 0.527 5.005 4.460 0.030 0.000 0.342 226 C C 0.001 174.956 174.990 -0.057 0.000 1.234 226 C CA -0.767 58.210 59.018 -0.067 0.000 1.969 226 C CB 1.304 29.030 27.740 -0.024 0.000 2.346 226 C HN 0.226 nan 8.230 nan 0.000 0.525 227 V N 4.595 124.484 119.914 -0.041 0.000 2.398 227 V HA 0.404 4.542 4.120 0.030 0.000 0.286 227 V C -0.255 175.861 176.094 0.037 0.000 1.026 227 V CA -0.268 62.044 62.300 0.020 0.000 0.868 227 V CB 1.263 33.132 31.823 0.076 0.000 0.982 227 V HN 0.662 nan 8.190 nan 0.000 0.443 228 L N 5.692 126.942 121.223 0.045 0.000 2.297 228 L HA 0.459 4.817 4.340 0.030 0.000 0.277 228 L C -0.424 176.477 176.870 0.051 0.000 1.040 228 L CA -0.528 54.346 54.840 0.056 0.000 0.867 228 L CB 1.401 43.497 42.059 0.061 0.000 1.244 228 L HN 0.378 nan 8.230 nan 0.000 0.433 229 V N 4.468 124.408 119.914 0.045 0.000 2.389 229 V HA 0.248 4.386 4.120 0.030 0.000 0.264 229 V C 0.231 176.347 176.094 0.037 0.000 1.049 229 V CA -0.331 61.993 62.300 0.040 0.000 0.932 229 V CB 1.467 33.312 31.823 0.036 0.000 1.011 229 V HN 0.388 nan 8.190 nan 0.000 0.475 230 V N 4.153 124.090 119.914 0.039 0.000 2.444 230 V HA 0.555 4.692 4.120 0.030 0.000 0.294 230 V C 0.049 176.164 176.094 0.035 0.000 1.022 230 V CA -0.317 62.005 62.300 0.037 0.000 0.850 230 V CB 2.051 33.900 31.823 0.043 0.000 0.992 230 V HN 0.843 nan 8.190 nan 0.000 0.426 231 T N 3.411 117.985 114.554 0.034 0.000 2.985 231 T HA 0.446 4.814 4.350 0.030 0.000 0.315 231 T C 0.087 174.804 174.700 0.029 0.000 1.001 231 T CA -0.178 61.943 62.100 0.035 0.000 1.016 231 T CB 0.640 69.536 68.868 0.046 0.000 0.993 231 T HN 0.951 nan 8.240 nan 0.000 0.454 232 T N 1.881 116.450 114.554 0.025 0.000 2.754 232 T HA 0.267 4.635 4.350 0.030 0.000 0.286 232 T C 1.931 176.642 174.700 0.018 0.000 0.997 232 T CA 0.024 62.137 62.100 0.020 0.000 0.982 232 T CB 0.653 69.532 68.868 0.019 0.000 1.027 232 T HN 0.598 nan 8.240 nan 0.000 0.529 233 S N 0.274 115.982 115.700 0.014 0.000 2.419 233 S HA -0.180 4.308 4.470 0.030 0.000 0.235 233 S C 1.482 176.088 174.600 0.009 0.000 1.019 233 S CA 1.172 59.378 58.200 0.011 0.000 0.982 233 S CB -0.786 62.420 63.200 0.009 0.000 0.789 233 S HN 0.891 nan 8.310 nan 0.000 0.490 234 D N 0.845 121.251 120.400 0.010 0.000 2.317 234 D HA -0.054 4.604 4.640 0.030 0.000 0.211 234 D C 0.609 176.914 176.300 0.009 0.000 0.966 234 D CA 0.183 54.188 54.000 0.008 0.000 0.876 234 D CB -0.258 40.547 40.800 0.008 0.000 0.927 234 D HN 0.191 nan 8.370 nan 0.000 0.519 235 R N 1.553 122.060 120.500 0.012 0.000 2.679 235 R HA 0.316 4.674 4.340 0.030 0.000 0.269 235 R C -2.177 174.130 176.300 0.012 0.000 1.076 235 R CA -2.038 54.071 56.100 0.014 0.000 1.160 235 R CB -0.775 29.537 30.300 0.020 0.000 1.054 235 R HN 0.082 nan 8.270 nan 0.000 0.507 236 P HA 0.012 nan 4.420 nan 0.000 0.269 236 P C 0.143 177.451 177.300 0.013 0.000 1.215 236 P CA 0.198 63.303 63.100 0.009 0.000 0.780 236 P CB 0.488 32.193 31.700 0.009 0.000 0.898 237 A N 2.301 125.125 122.820 0.006 0.000 1.908 237 A HA -0.205 4.133 4.320 0.030 0.000 0.218 237 A C 1.933 179.529 177.584 0.020 0.000 1.181 237 A CA 1.645 53.683 52.037 0.003 0.000 0.627 237 A CB -1.575 17.417 19.000 -0.013 0.000 0.818 237 A HN 0.561 nan 8.150 nan 0.000 0.445 238 L N -0.046 121.192 121.223 0.025 0.000 2.042 238 L HA -0.192 4.166 4.340 0.030 0.000 0.210 238 L C 2.295 179.204 176.870 0.064 0.000 1.076 238 L CA 2.606 57.473 54.840 0.044 0.000 0.749 238 L CB -0.553 41.526 42.059 0.033 0.000 0.893 238 L HN 0.600 nan 8.230 nan 0.000 0.432 239 E N -0.902 119.328 120.200 0.050 0.000 2.072 239 E HA -0.226 4.142 4.350 0.030 0.000 0.191 239 E C 2.322 178.973 176.600 0.084 0.000 0.985 239 E CA 0.943 57.379 56.400 0.059 0.000 0.801 239 E CB 0.001 29.725 29.700 0.039 0.000 0.750 239 E HN 0.471 nan 8.360 nan 0.000 0.452 240 R N 0.028 120.572 120.500 0.073 0.000 2.096 240 R HA -0.113 4.245 4.340 0.030 0.000 0.235 240 R C 2.481 178.875 176.300 0.156 0.000 1.127 240 R CA 1.502 57.656 56.100 0.089 0.000 0.968 240 R CB -0.275 30.056 30.300 0.052 0.000 0.861 240 R HN 0.311 nan 8.270 nan 0.000 0.440 241 M N 1.031 120.719 119.600 0.148 0.000 2.099 241 M HA -0.171 4.327 4.480 0.030 0.000 0.262 241 M C 1.591 178.173 176.300 0.469 0.000 1.067 241 M CA 1.762 57.224 55.300 0.269 0.000 1.124 241 M CB 0.077 32.768 32.600 0.152 0.000 1.353 241 M HN -0.091 nan 8.290 nan 0.000 0.410 242 K N 0.356 120.939 120.400 0.304 0.000 2.209 242 K HA -0.054 4.284 4.320 0.030 0.000 0.204 242 K C 1.932 178.698 176.600 0.277 0.000 1.048 242 K CA 1.070 57.535 56.287 0.298 0.000 0.940 242 K CB -0.265 32.324 32.500 0.147 0.000 0.729 242 K HN 0.470 nan 8.250 nan 0.000 0.451 243 A N 1.597 124.541 122.820 0.208 0.000 1.948 243 A HA -0.203 4.135 4.320 0.030 0.000 0.220 243 A C 2.357 179.998 177.584 0.096 0.000 1.177 243 A CA 1.979 54.095 52.037 0.132 0.000 0.636 243 A CB -0.673 18.390 19.000 0.104 0.000 0.815 243 A HN 0.348 nan 8.150 nan 0.000 0.449 244 A N -1.203 121.675 122.820 0.097 0.000 1.902 244 A HA 0.024 4.362 4.320 0.030 0.000 0.217 244 A C 1.955 179.396 177.584 -0.239 0.000 1.181 244 A CA 1.501 53.441 52.037 -0.162 0.000 0.623 244 A CB -0.689 17.994 19.000 -0.528 0.000 0.818 244 A HN 0.495 nan 8.150 nan 0.000 0.443 245 F N 0.107 120.015 119.950 -0.069 0.000 2.163 245 F HA -0.075 4.471 4.527 0.030 0.000 0.297 245 F C 2.763 178.501 175.800 -0.103 0.000 1.094 245 F CA 1.611 59.537 58.000 -0.122 0.000 1.290 245 F CB -0.886 37.981 39.000 -0.222 0.000 1.017 245 F HN 0.090 nan 8.300 nan 0.000 0.483 246 T N 0.132 114.758 114.554 0.120 0.000 2.684 246 T HA -0.253 4.115 4.350 0.030 0.000 0.267 246 T C 2.304 177.029 174.700 0.041 0.000 1.036 246 T CA 1.509 63.644 62.100 0.058 0.000 1.148 246 T CB -0.691 68.212 68.868 0.058 0.000 0.863 246 T HN 0.301 nan 8.240 nan 0.000 0.436 247 A N 1.179 124.014 122.820 0.025 0.000 1.883 247 A HA -0.159 4.179 4.320 0.030 0.000 0.217 247 A C 2.570 180.160 177.584 0.009 0.000 1.186 247 A CA 2.280 54.325 52.037 0.014 0.000 0.624 247 A CB -1.304 17.684 19.000 -0.020 0.000 0.822 247 A HN 0.499 nan 8.150 nan 0.000 0.444 248 T N -0.336 114.202 114.554 -0.028 0.000 2.746 248 T HA -0.115 4.253 4.350 0.030 0.000 0.267 248 T C 2.005 176.717 174.700 0.020 0.000 1.039 248 T CA 1.917 64.001 62.100 -0.028 0.000 1.142 248 T CB -0.559 68.257 68.868 -0.087 0.000 0.866 248 T HN 0.558 nan 8.240 nan 0.000 0.444 249 T N 2.065 116.637 114.554 0.030 0.000 2.746 249 T HA 0.044 4.412 4.350 0.030 0.000 0.267 249 T C 1.979 176.725 174.700 0.077 0.000 1.039 249 T CA 0.868 62.993 62.100 0.043 0.000 1.142 249 T CB -0.389 68.492 68.868 0.022 0.000 0.866 249 T HN 0.323 nan 8.240 nan 0.000 0.444 250 I N 1.296 121.924 120.570 0.096 0.000 2.226 250 I HA -0.164 4.024 4.170 0.030 0.000 0.245 250 I C 2.894 179.184 176.117 0.289 0.000 1.100 250 I CA 0.992 62.400 61.300 0.180 0.000 1.374 250 I CB -0.459 37.659 38.000 0.195 0.000 1.057 250 I HN 0.184 nan 8.210 nan 0.000 0.413 251 A N 0.570 123.506 122.820 0.194 0.000 1.908 251 A HA -0.250 4.088 4.320 0.030 0.000 0.218 251 A C 2.194 179.861 177.584 0.140 0.000 1.181 251 A CA 1.864 54.004 52.037 0.172 0.000 0.627 251 A CB -0.601 18.436 19.000 0.061 0.000 0.818 251 A HN 0.460 nan 8.150 nan 0.000 0.445 252 E N -1.740 118.515 120.200 0.092 0.000 2.077 252 E HA -0.207 4.160 4.350 0.030 0.000 0.193 252 E C 1.858 178.475 176.600 0.028 0.000 0.989 252 E CA 1.417 57.846 56.400 0.049 0.000 0.800 252 E CB -0.340 29.383 29.700 0.039 0.000 0.746 252 E HN 0.810 nan 8.360 nan 0.000 0.452 253 Y N 0.498 120.753 120.300 -0.075 0.000 2.128 253 Y HA -0.271 4.296 4.550 0.029 0.000 0.284 253 Y C 1.777 177.529 175.900 -0.247 0.000 1.154 253 Y CA 1.604 59.577 58.100 -0.212 0.000 1.149 253 Y CB -0.363 37.901 38.460 -0.326 0.000 0.976 253 Y HN -0.059 nan 8.280 nan 0.000 0.505 254 F N 0.388 120.262 119.950 -0.128 0.000 2.186 254 F HA -0.072 4.472 4.527 0.029 0.000 0.299 254 F C 2.762 178.459 175.800 -0.172 0.000 1.090 254 F CA 1.723 59.603 58.000 -0.199 0.000 1.307 254 F CB -0.749 38.247 39.000 -0.007 0.000 1.019 254 F HN -0.025 nan 8.300 nan 0.000 0.489 255 R N 0.765 121.295 120.500 0.050 0.000 2.096 255 R HA -0.195 4.163 4.340 0.030 0.000 0.240 255 R C 1.488 177.747 176.300 -0.068 0.000 1.139 255 R CA 2.168 58.268 56.100 -0.001 0.000 0.952 255 R CB -0.550 29.750 30.300 0.000 0.000 0.854 255 R HN 0.154 nan 8.270 nan 0.000 0.436 256 D N 0.483 120.801 120.400 -0.137 0.000 2.351 256 D HA -0.123 4.535 4.640 0.030 0.000 0.216 256 D C 1.397 177.573 176.300 -0.207 0.000 0.968 256 D CA 0.788 54.687 54.000 -0.170 0.000 0.899 256 D CB 0.005 40.685 40.800 -0.199 0.000 0.907 256 D HN 0.317 nan 8.370 nan 0.000 0.514 257 Q N -0.648 119.006 119.800 -0.244 0.000 2.403 257 Q HA 0.212 4.570 4.340 0.030 0.000 0.203 257 Q C 1.427 177.383 176.000 -0.074 0.000 0.932 257 Q CA 0.524 56.217 55.803 -0.183 0.000 0.945 257 Q CB 0.579 29.196 28.738 -0.201 0.000 1.045 257 Q HN 0.312 nan 8.270 nan 0.000 0.511 258 G N 0.911 109.678 108.800 -0.056 0.000 2.141 258 G HA2 -0.194 3.784 3.960 0.030 0.000 0.231 258 G HA3 -0.194 3.784 3.960 0.030 0.000 0.231 258 G C -0.067 174.834 174.900 0.001 0.000 0.984 258 G CA -0.273 44.813 45.100 -0.023 0.000 0.660 258 G HN 0.083 nan 8.290 nan 0.000 0.525 259 K N 0.699 121.109 120.400 0.017 0.000 2.218 259 K HA 0.320 4.658 4.320 0.030 0.000 0.276 259 K C 0.012 176.633 176.600 0.036 0.000 1.022 259 K CA -0.758 55.551 56.287 0.037 0.000 0.946 259 K CB 0.527 33.071 32.500 0.072 0.000 1.000 259 K HN 0.127 nan 8.250 nan 0.000 0.468 260 N N 1.680 120.404 118.700 0.040 0.000 2.402 260 N HA 0.109 4.866 4.740 0.030 0.000 0.252 260 N C -0.690 174.863 175.510 0.071 0.000 1.118 260 N CA -0.142 52.945 53.050 0.062 0.000 0.945 260 N CB 0.623 39.166 38.487 0.094 0.000 1.147 260 N HN 0.150 nan 8.380 nan 0.000 0.495 261 V N 2.928 122.867 119.914 0.043 0.000 2.481 261 V HA 0.318 4.456 4.120 0.030 0.000 0.286 261 V C 0.110 176.197 176.094 -0.012 0.000 1.042 261 V CA -0.929 61.385 62.300 0.024 0.000 0.928 261 V CB 1.691 33.533 31.823 0.032 0.000 0.986 261 V HN 0.377 nan 8.190 nan 0.000 0.462 262 L N 6.089 127.315 121.223 0.006 0.000 2.280 262 L HA 0.591 4.949 4.340 0.030 0.000 0.287 262 L C -0.726 176.095 176.870 -0.081 0.000 1.023 262 L CA -0.256 54.555 54.840 -0.048 0.000 0.819 262 L CB 1.154 43.274 42.059 0.103 0.000 1.212 262 L HN 0.627 nan 8.230 nan 0.000 0.420 263 L N 6.504 127.634 121.223 -0.155 0.000 2.264 263 L HA 0.588 4.946 4.340 0.030 0.000 0.289 263 L C -0.613 176.101 176.870 -0.261 0.000 1.044 263 L CA 0.095 54.829 54.840 -0.176 0.000 0.807 263 L CB 1.039 42.980 42.059 -0.196 0.000 1.192 263 L HN 0.844 nan 8.230 nan 0.000 0.425 264 M N 7.279 126.759 119.600 -0.200 0.000 2.093 264 M HA 0.424 4.922 4.480 0.030 0.000 0.297 264 M C -1.607 174.566 176.300 -0.212 0.000 0.938 264 M CA -0.457 54.712 55.300 -0.219 0.000 0.920 264 M CB 1.315 33.848 32.600 -0.112 0.000 1.517 264 M HN 0.794 nan 8.290 nan 0.000 0.427 265 M N 5.010 124.448 119.600 -0.269 0.000 2.072 265 M HA 0.348 4.846 4.480 0.030 0.000 0.331 265 M C -1.647 174.575 176.300 -0.130 0.000 1.004 265 M CA -0.195 55.003 55.300 -0.170 0.000 0.952 265 M CB 0.836 33.364 32.600 -0.120 0.000 1.511 265 M HN 0.644 nan 8.290 nan 0.000 0.422 266 D N 3.927 124.245 120.400 -0.137 0.000 2.438 266 D HA 0.434 5.092 4.640 0.030 0.000 0.257 266 D C -1.405 174.843 176.300 -0.088 0.000 1.148 266 D CA 0.059 53.974 54.000 -0.141 0.000 0.902 266 D CB 0.995 41.644 40.800 -0.251 0.000 1.062 266 D HN 0.607 nan 8.370 nan 0.000 0.518 267 S N 0.907 116.587 115.700 -0.032 0.000 2.588 267 S HA 0.292 4.780 4.470 0.030 0.000 0.275 267 S C 0.656 175.278 174.600 0.037 0.000 1.130 267 S CA -0.742 57.444 58.200 -0.023 0.000 0.855 267 S CB 1.516 64.697 63.200 -0.032 0.000 1.116 267 S HN 0.065 nan 8.310 nan 0.000 0.472 268 V N 1.694 121.627 119.914 0.031 0.000 2.626 268 V HA -0.107 4.031 4.120 0.030 0.000 0.252 268 V C 2.162 178.310 176.094 0.090 0.000 1.067 268 V CA 2.795 65.134 62.300 0.066 0.000 1.081 268 V CB -1.265 30.542 31.823 -0.027 0.000 0.686 268 V HN 1.081 nan 8.190 nan 0.000 0.468 269 T N 0.214 114.779 114.554 0.019 0.000 2.684 269 T HA -0.208 4.160 4.350 0.030 0.000 0.267 269 T C 1.962 176.696 174.700 0.056 0.000 1.036 269 T CA 1.949 64.062 62.100 0.021 0.000 1.148 269 T CB -0.250 68.622 68.868 0.008 0.000 0.863 269 T HN 0.503 nan 8.240 nan 0.000 0.436 270 R N -0.471 120.064 120.500 0.058 0.000 2.153 270 R HA 0.038 4.395 4.340 0.030 0.000 0.218 270 R C 2.316 178.649 176.300 0.056 0.000 1.072 270 R CA 0.696 56.826 56.100 0.051 0.000 0.990 270 R CB -0.363 29.958 30.300 0.036 0.000 0.889 270 R HN 0.522 nan 8.270 nan 0.000 0.452 271 Y N 1.525 121.828 120.300 0.006 0.000 2.128 271 Y HA -0.238 4.327 4.550 0.024 0.000 0.284 271 Y C 2.246 178.166 175.900 0.033 0.000 1.154 271 Y CA 1.470 59.579 58.100 0.015 0.000 1.149 271 Y CB -0.391 38.060 38.460 -0.015 0.000 0.976 271 Y HN -0.006 nan 8.280 nan 0.000 0.505 272 A N 0.781 123.468 122.820 -0.222 0.000 1.930 272 A HA -0.143 4.195 4.320 0.030 0.000 0.217 272 A C 2.296 179.862 177.584 -0.030 0.000 1.175 272 A CA 1.632 53.501 52.037 -0.280 0.000 0.627 272 A CB -0.605 18.298 19.000 -0.162 0.000 0.815 272 A HN 0.579 nan 8.150 nan 0.000 0.443 273 R N -0.513 120.020 120.500 0.055 0.000 2.092 273 R HA -0.027 4.331 4.340 0.030 0.000 0.231 273 R C 2.479 178.745 176.300 -0.057 0.000 1.119 273 R CA 1.118 57.252 56.100 0.056 0.000 0.970 273 R CB -0.422 29.901 30.300 0.038 0.000 0.864 273 R HN 0.506 nan 8.270 nan 0.000 0.440 274 A N 1.310 124.067 122.820 -0.104 0.000 1.877 274 A HA -0.102 4.236 4.320 0.030 0.000 0.216 274 A C 2.372 179.871 177.584 -0.141 0.000 1.186 274 A CA 1.662 53.637 52.037 -0.104 0.000 0.620 274 A CB -0.704 18.251 19.000 -0.074 0.000 0.822 274 A HN 0.383 nan 8.150 nan 0.000 0.443 275 A N -0.344 122.300 122.820 -0.293 0.000 1.972 275 A HA -0.164 4.173 4.320 0.030 0.000 0.219 275 A C 2.238 179.763 177.584 -0.099 0.000 1.169 275 A CA 1.692 53.587 52.037 -0.236 0.000 0.635 275 A CB -0.527 18.188 19.000 -0.475 0.000 0.810 275 A HN 0.585 nan 8.150 nan 0.000 0.446 276 R N -0.180 120.280 120.500 -0.066 0.000 2.070 276 R HA -0.186 4.172 4.340 0.030 0.000 0.233 276 R C 1.308 177.562 176.300 -0.077 0.000 1.137 276 R CA 2.036 58.109 56.100 -0.046 0.000 0.945 276 R CB -0.440 29.768 30.300 -0.154 0.000 0.845 276 R HN 0.414 nan 8.270 nan 0.000 0.430 277 D N 0.028 120.378 120.400 -0.083 0.000 2.144 277 D HA -0.110 4.548 4.640 0.030 0.000 0.200 277 D C 2.005 178.280 176.300 -0.041 0.000 0.978 277 D CA 1.072 55.032 54.000 -0.067 0.000 0.833 277 D CB -0.132 40.631 40.800 -0.061 0.000 0.961 277 D HN 0.112 nan 8.370 nan 0.000 0.470 278 V N 0.982 120.877 119.914 -0.033 0.000 2.295 278 V HA -0.163 3.975 4.120 0.030 0.000 0.246 278 V C 2.563 178.653 176.094 -0.007 0.000 1.049 278 V CA 2.076 64.370 62.300 -0.011 0.000 1.024 278 V CB -1.045 30.780 31.823 0.003 0.000 0.648 278 V HN 0.242 nan 8.190 nan 0.000 0.447 279 G N -0.243 108.552 108.800 -0.008 0.000 2.421 279 G HA2 -0.200 3.778 3.960 0.030 0.000 0.216 279 G HA3 -0.200 3.778 3.960 0.030 0.000 0.216 279 G C 1.585 176.484 174.900 -0.001 0.000 1.171 279 G CA 0.933 46.034 45.100 0.003 0.000 0.775 279 G HN 0.464 nan 8.290 nan 0.000 0.543 280 L N 0.660 121.874 121.223 -0.016 0.000 2.093 280 L HA -0.028 4.330 4.340 0.030 0.000 0.208 280 L C 3.381 180.242 176.870 -0.015 0.000 1.085 280 L CA 0.879 55.707 54.840 -0.020 0.000 0.755 280 L CB -0.405 41.629 42.059 -0.042 0.000 0.904 280 L HN 0.306 nan 8.230 nan 0.000 0.435 281 A N 0.174 122.985 122.820 -0.016 0.000 1.972 281 A HA -0.198 4.140 4.320 0.030 0.000 0.219 281 A C 2.446 180.027 177.584 -0.005 0.000 1.169 281 A CA 1.851 53.882 52.037 -0.011 0.000 0.635 281 A CB -0.568 18.426 19.000 -0.011 0.000 0.810 281 A HN 0.518 nan 8.150 nan 0.000 0.446 282 S N -2.034 113.665 115.700 -0.001 0.000 2.607 282 S HA 0.358 4.846 4.470 0.030 0.000 0.224 282 S C 1.352 175.953 174.600 0.002 0.000 0.969 282 S CA 1.114 59.315 58.200 0.002 0.000 0.927 282 S CB -0.231 62.971 63.200 0.004 0.000 0.772 282 S HN 1.911 nan 8.310 nan 0.000 0.533 283 G N 0.315 109.116 108.800 0.001 0.000 2.163 283 G HA2 -0.198 3.780 3.960 0.030 0.000 0.213 283 G HA3 -0.198 3.780 3.960 0.030 0.000 0.213 283 G C -0.275 174.629 174.900 0.007 0.000 0.991 283 G CA -0.124 44.977 45.100 0.002 0.000 0.653 283 G HN 0.571 nan 8.290 nan 0.000 0.518 284 E N 1.692 121.898 120.200 0.011 0.000 2.398 284 E HA 0.354 4.721 4.350 0.030 0.000 0.263 284 E C -1.833 174.780 176.600 0.021 0.000 1.046 284 E CA -0.989 55.424 56.400 0.021 0.000 0.908 284 E CB 1.068 30.787 29.700 0.032 0.000 0.963 284 E HN 0.292 nan 8.360 nan 0.000 0.431 285 P HA 0.059 nan 4.420 nan 0.000 0.282 285 P C -0.824 176.505 177.300 0.048 0.000 1.259 285 P CA -0.518 62.600 63.100 0.029 0.000 0.826 285 P CB 0.660 32.377 31.700 0.029 0.000 1.064 286 D N 0.503 120.926 120.400 0.038 0.000 2.450 286 D HA -0.033 4.625 4.640 0.030 0.000 0.247 286 D C 0.493 176.848 176.300 0.092 0.000 1.162 286 D CA 0.127 54.163 54.000 0.060 0.000 0.879 286 D CB 0.768 41.584 40.800 0.026 0.000 1.163 286 D HN 0.002 nan 8.370 nan 0.000 0.472 287 V N 4.691 124.700 119.914 0.159 0.000 3.048 287 V HA 0.287 4.424 4.120 0.030 0.000 0.241 287 V C 0.442 176.613 176.094 0.128 0.000 1.129 287 V CA 0.634 63.013 62.300 0.131 0.000 1.128 287 V CB 0.090 31.989 31.823 0.126 0.000 0.849 287 V HN 0.560 nan 8.190 nan 0.000 0.475 288 R N -0.973 119.676 120.500 0.248 0.000 2.510 288 R HA 0.451 4.809 4.340 0.030 0.000 0.287 288 R C 0.456 176.983 176.300 0.379 0.000 1.084 288 R CA 0.202 56.444 56.100 0.235 0.000 0.934 288 R CB 1.553 31.934 30.300 0.136 0.000 1.201 288 R HN 0.408 nan 8.270 nan 0.000 0.431 289 G N 1.170 110.117 108.800 0.245 0.000 2.203 289 G HA2 -0.298 3.680 3.960 0.030 0.000 0.263 289 G HA3 -0.298 3.680 3.960 0.030 0.000 0.263 289 G C 0.800 175.772 174.900 0.120 0.000 1.012 289 G CA 0.831 46.080 45.100 0.248 0.000 0.749 289 G HN 1.266 nan 8.290 nan 0.000 0.512 290 G N -2.434 106.386 108.800 0.033 0.000 2.195 290 G HA2 -0.163 3.814 3.960 0.030 0.000 0.246 290 G HA3 -0.163 3.814 3.960 0.030 0.000 0.246 290 G C 0.266 174.989 174.900 -0.294 0.000 0.984 290 G CA 0.365 45.361 45.100 -0.173 0.000 0.633 290 G HN 1.179 nan 8.290 nan 0.000 0.525 291 F N 2.981 122.970 119.950 0.064 0.000 2.408 291 F HA 0.553 5.097 4.527 0.029 0.000 0.344 291 F C -1.266 174.595 175.800 0.102 0.000 1.112 291 F CA -2.260 55.739 58.000 -0.002 0.000 1.096 291 F CB 1.700 40.575 39.000 -0.209 0.000 1.129 291 F HN -0.118 nan 8.300 nan 0.000 0.486 292 P HA 0.218 nan 4.420 nan 0.000 0.278 292 P C -2.421 175.038 177.300 0.265 0.000 1.258 292 P CA -1.771 61.440 63.100 0.186 0.000 0.811 292 P CB 0.945 32.699 31.700 0.090 0.000 1.063 293 P HA -0.232 nan 4.420 nan 0.000 0.217 293 P C 1.833 179.267 177.300 0.223 0.000 1.151 293 P CA 2.284 65.550 63.100 0.277 0.000 0.849 293 P CB -0.473 31.317 31.700 0.150 0.000 0.787 294 S N -1.363 114.417 115.700 0.132 0.000 2.383 294 S HA -0.153 4.335 4.470 0.030 0.000 0.229 294 S C 1.959 176.613 174.600 0.090 0.000 1.030 294 S CA 1.700 59.958 58.200 0.096 0.000 1.002 294 S CB -1.779 61.459 63.200 0.063 0.000 0.829 294 S HN -0.009 nan 8.310 nan 0.000 0.467 295 V N 0.933 120.857 119.914 0.017 0.000 2.307 295 V HA -0.075 4.063 4.120 0.030 0.000 0.245 295 V C 2.283 178.297 176.094 -0.133 0.000 1.045 295 V CA 1.739 63.981 62.300 -0.097 0.000 1.024 295 V CB -1.158 30.515 31.823 -0.249 0.000 0.651 295 V HN 0.411 nan 8.190 nan 0.000 0.449 296 F N 1.700 121.673 119.950 0.038 0.000 2.095 296 F HA -0.201 4.330 4.527 0.007 0.000 0.298 296 F C 2.833 178.645 175.800 0.021 0.000 1.104 296 F CA 1.778 59.780 58.000 0.003 0.000 1.232 296 F CB -1.123 37.876 39.000 -0.003 0.000 0.987 296 F HN 0.273 nan 8.300 nan 0.000 0.475 297 S N -0.681 115.148 115.700 0.216 0.000 2.447 297 S HA -0.152 4.335 4.470 0.030 0.000 0.233 297 S C 2.059 176.733 174.600 0.124 0.000 1.006 297 S CA 0.918 59.201 58.200 0.140 0.000 0.957 297 S CB -0.984 62.283 63.200 0.111 0.000 0.773 297 S HN 0.421 nan 8.310 nan 0.000 0.507 298 S N 1.963 117.754 115.700 0.151 0.000 2.428 298 S HA 0.116 4.604 4.470 0.030 0.000 0.230 298 S C 1.812 176.462 174.600 0.084 0.000 1.014 298 S CA 0.501 58.822 58.200 0.203 0.000 0.957 298 S CB -0.803 62.620 63.200 0.372 0.000 0.784 298 S HN 0.535 nan 8.310 nan 0.000 0.499 299 L N 1.862 123.109 121.223 0.040 0.000 1.976 299 L HA -0.001 4.357 4.340 0.030 0.000 0.209 299 L C -0.265 176.541 176.870 -0.107 0.000 1.071 299 L CA 1.515 56.313 54.840 -0.070 0.000 0.746 299 L CB -1.765 40.262 42.059 -0.054 0.000 0.890 299 L HN 0.298 nan 8.230 nan 0.000 0.432 300 P HA -0.142 nan 4.420 nan 0.000 0.221 300 P C 1.190 178.469 177.300 -0.036 0.000 1.150 300 P CA 1.316 64.388 63.100 -0.048 0.000 0.800 300 P CB -0.046 31.648 31.700 -0.010 0.000 0.787 301 K N -0.232 120.169 120.400 0.001 0.000 2.057 301 K HA -0.052 4.286 4.320 0.030 0.000 0.207 301 K C 2.322 178.918 176.600 -0.007 0.000 1.049 301 K CA 1.045 57.355 56.287 0.039 0.000 0.931 301 K CB -0.628 31.945 32.500 0.122 0.000 0.714 301 K HN 0.205 nan 8.250 nan 0.000 0.440 302 L N 0.478 121.634 121.223 -0.112 0.000 2.027 302 L HA -0.201 4.157 4.340 0.030 0.000 0.206 302 L C 2.256 179.024 176.870 -0.169 0.000 1.074 302 L CA 0.825 55.518 54.840 -0.244 0.000 0.745 302 L CB -0.286 41.485 42.059 -0.481 0.000 0.898 302 L HN 0.082 nan 8.230 nan 0.000 0.433 303 L N -0.526 120.570 121.223 -0.211 0.000 2.156 303 L HA -0.152 4.206 4.340 0.030 0.000 0.208 303 L C 2.317 179.156 176.870 -0.053 0.000 1.095 303 L CA 1.504 56.234 54.840 -0.182 0.000 0.770 303 L CB -0.572 41.303 42.059 -0.307 0.000 0.914 303 L HN 0.215 nan 8.230 nan 0.000 0.439 304 E N -0.826 119.346 120.200 -0.047 0.000 2.418 304 E HA -0.131 4.237 4.350 0.030 0.000 0.197 304 E C 2.037 178.636 176.600 -0.001 0.000 1.026 304 E CA 0.220 56.611 56.400 -0.015 0.000 0.862 304 E CB 0.025 29.721 29.700 -0.007 0.000 0.799 304 E HN 0.441 nan 8.360 nan 0.000 0.518 305 R N 0.624 121.124 120.500 -0.001 0.000 2.193 305 R HA 0.104 4.462 4.340 0.030 0.000 0.213 305 R C 0.937 177.241 176.300 0.007 0.000 1.055 305 R CA 0.243 56.348 56.100 0.008 0.000 0.995 305 R CB 0.128 30.433 30.300 0.008 0.000 0.893 305 R HN -0.028 nan 8.270 nan 0.000 0.459 306 A N 0.776 123.606 122.820 0.017 0.000 2.346 306 A HA 0.584 4.922 4.320 0.030 0.000 0.252 306 A C 0.467 178.046 177.584 -0.009 0.000 1.089 306 A CA 0.513 52.552 52.037 0.004 0.000 0.797 306 A CB 0.372 19.392 19.000 0.034 0.000 1.047 306 A HN 0.352 nan 8.150 nan 0.000 0.494 307 G N -0.496 108.286 108.800 -0.030 0.000 2.347 307 G HA2 0.381 4.359 3.960 0.030 0.000 0.321 307 G HA3 0.381 4.359 3.960 0.030 0.000 0.321 307 G C -3.583 171.298 174.900 -0.033 0.000 1.412 307 G CA -0.561 44.521 45.100 -0.029 0.000 0.990 307 G HN 0.647 nan 8.290 nan 0.000 0.637 308 P HA 0.580 nan 4.420 nan 0.000 0.274 308 P C -0.093 177.199 177.300 -0.014 0.000 1.246 308 P CA 0.431 63.519 63.100 -0.020 0.000 0.795 308 P CB 1.418 33.109 31.700 -0.014 0.000 1.006 309 A N 1.573 124.386 122.820 -0.011 0.000 2.594 309 A HA 0.614 4.952 4.320 0.030 0.000 0.291 309 A C -2.183 175.395 177.584 -0.009 0.000 1.105 309 A CA -1.300 50.731 52.037 -0.011 0.000 0.694 309 A CB 0.366 19.358 19.000 -0.014 0.000 1.291 309 A HN 0.218 nan 8.150 nan 0.000 0.410 310 P HA -0.110 nan 4.420 nan 0.000 0.215 310 P C -0.052 177.243 177.300 -0.009 0.000 1.163 310 P CA 1.604 64.698 63.100 -0.009 0.000 0.894 310 P CB 0.109 31.802 31.700 -0.011 0.000 0.791 311 K N -1.014 119.378 120.400 -0.014 0.000 2.324 311 K HA 0.599 4.937 4.320 0.030 0.000 0.253 311 K C 0.188 176.779 176.600 -0.015 0.000 0.932 311 K CA 0.091 56.370 56.287 -0.014 0.000 0.799 311 K CB 1.402 33.889 32.500 -0.021 0.000 1.154 311 K HN 0.215 nan 8.250 nan 0.000 0.425 312 G N 1.171 109.967 108.800 -0.006 0.000 2.804 312 G HA2 -0.037 3.941 3.960 0.030 0.000 0.230 312 G HA3 -0.037 3.941 3.960 0.030 0.000 0.230 312 G C -0.732 174.168 174.900 -0.000 0.000 1.386 312 G CA -0.235 44.865 45.100 -0.000 0.000 0.875 312 G HN 1.248 nan 8.290 nan 0.000 0.557 313 S N -1.823 113.878 115.700 0.002 0.000 2.595 313 S HA 0.707 5.194 4.470 0.030 0.000 0.270 313 S C -1.016 173.569 174.600 -0.025 0.000 1.145 313 S CA -0.483 57.709 58.200 -0.013 0.000 0.825 313 S CB 1.657 64.850 63.200 -0.012 0.000 1.107 313 S HN 1.419 nan 8.310 nan 0.000 0.461 314 I N 1.535 122.073 120.570 -0.053 0.000 2.439 314 I HA 0.411 4.598 4.170 0.030 0.000 0.285 314 I C -0.706 175.318 176.117 -0.155 0.000 1.021 314 I CA -0.380 60.870 61.300 -0.084 0.000 1.091 314 I CB 2.215 40.183 38.000 -0.053 0.000 1.242 314 I HN 0.668 nan 8.210 nan 0.000 0.439 315 T N 5.195 119.582 114.554 -0.278 0.000 2.794 315 T HA 0.719 5.086 4.350 0.030 0.000 0.280 315 T C -0.169 174.301 174.700 -0.382 0.000 0.987 315 T CA -0.538 61.303 62.100 -0.431 0.000 0.993 315 T CB 1.668 69.953 68.868 -0.971 0.000 0.939 315 T HN 0.652 nan 8.240 nan 0.000 0.449 316 A N 3.456 126.089 122.820 -0.311 0.000 2.371 316 A HA 0.838 5.176 4.320 0.030 0.000 0.311 316 A C -0.766 176.552 177.584 -0.444 0.000 1.068 316 A CA -0.750 51.041 52.037 -0.409 0.000 0.744 316 A CB 0.801 19.557 19.000 -0.406 0.000 1.239 316 A HN 0.857 nan 8.150 nan 0.000 0.435 317 I N 2.029 122.278 120.570 -0.535 0.000 2.389 317 I HA 0.363 4.551 4.170 0.030 0.000 0.288 317 I C -1.467 174.326 176.117 -0.539 0.000 0.999 317 I CA -0.406 60.675 61.300 -0.365 0.000 1.129 317 I CB 1.539 39.429 38.000 -0.184 0.000 1.288 317 I HN 0.646 nan 8.210 nan 0.000 0.444 318 Y N 3.500 123.733 120.300 -0.112 0.000 2.341 318 Y HA 0.389 4.958 4.550 0.032 0.000 0.338 318 Y C 0.730 176.516 175.900 -0.190 0.000 0.965 318 Y CA -0.955 57.055 58.100 -0.150 0.000 1.108 318 Y CB 1.906 40.269 38.460 -0.161 0.000 1.180 318 Y HN 0.484 nan 8.280 nan 0.000 0.458 319 T N -0.099 114.417 114.554 -0.064 0.000 2.909 319 T HA 0.717 5.084 4.350 0.030 0.000 0.286 319 T C -0.644 173.937 174.700 -0.198 0.000 1.002 319 T CA -0.690 61.324 62.100 -0.142 0.000 1.074 319 T CB 1.196 69.997 68.868 -0.111 0.000 0.984 319 T HN 0.338 nan 8.240 nan 0.000 0.495 320 V N 4.088 123.801 119.914 -0.335 0.000 2.444 320 V HA 0.387 4.525 4.120 0.030 0.000 0.294 320 V C -0.117 175.896 176.094 -0.135 0.000 1.022 320 V CA -0.940 61.167 62.300 -0.323 0.000 0.850 320 V CB 1.409 32.800 31.823 -0.718 0.000 0.992 320 V HN 0.842 nan 8.190 nan 0.000 0.426 321 L N 5.974 127.169 121.223 -0.046 0.000 2.264 321 L HA 0.535 4.893 4.340 0.030 0.000 0.289 321 L C -0.465 176.434 176.870 0.048 0.000 1.044 321 L CA -0.366 54.479 54.840 0.008 0.000 0.807 321 L CB 1.214 43.278 42.059 0.009 0.000 1.192 321 L HN 0.418 nan 8.230 nan 0.000 0.425 322 L N 3.720 124.988 121.223 0.074 0.000 2.292 322 L HA 0.357 4.715 4.340 0.030 0.000 0.284 322 L C 0.306 177.219 176.870 0.072 0.000 1.065 322 L CA -0.626 54.270 54.840 0.093 0.000 0.806 322 L CB 1.233 43.362 42.059 0.118 0.000 1.175 322 L HN 0.531 nan 8.230 nan 0.000 0.431 323 E N 1.389 121.630 120.200 0.069 0.000 2.283 323 E HA 0.195 4.563 4.350 0.030 0.000 0.271 323 E C -0.355 176.277 176.600 0.052 0.000 1.031 323 E CA -0.300 56.134 56.400 0.056 0.000 0.868 323 E CB 1.685 31.418 29.700 0.055 0.000 1.094 323 E HN 0.387 nan 8.360 nan 0.000 0.401 324 S N 2.390 118.117 115.700 0.044 0.000 3.983 324 S HA 0.103 4.591 4.470 0.030 0.000 0.194 324 S C -0.316 174.305 174.600 0.035 0.000 1.464 324 S CA -0.329 57.895 58.200 0.040 0.000 1.021 324 S CB -0.527 62.695 63.200 0.036 0.000 1.424 324 S HN 0.414 nan 8.310 nan 0.000 0.473 325 D N -0.608 119.814 120.400 0.038 0.000 2.752 325 D HA 0.279 4.937 4.640 0.030 0.000 0.313 325 D C -0.412 175.909 176.300 0.035 0.000 1.225 325 D CA -0.897 53.124 54.000 0.034 0.000 0.976 325 D CB 0.226 41.046 40.800 0.033 0.000 1.443 325 D HN -0.115 nan 8.370 nan 0.000 0.515 326 N N -0.779 117.940 118.700 0.032 0.000 2.328 326 N HA 0.214 4.972 4.740 0.030 0.000 0.247 326 N C -0.725 174.807 175.510 0.036 0.000 1.165 326 N CA -0.097 52.971 53.050 0.031 0.000 0.873 326 N CB 0.991 39.492 38.487 0.024 0.000 1.125 326 N HN 0.217 nan 8.380 nan 0.000 0.513 327 V N 1.569 121.509 119.914 0.044 0.000 2.546 327 V HA 0.094 4.232 4.120 0.030 0.000 0.284 327 V C 0.695 176.828 176.094 0.066 0.000 1.050 327 V CA -0.846 61.486 62.300 0.052 0.000 0.981 327 V CB 1.088 32.943 31.823 0.054 0.000 0.990 327 V HN 0.208 nan 8.190 nan 0.000 0.474 328 N N 3.215 121.957 118.700 0.069 0.000 2.458 328 N HA -0.008 4.750 4.740 0.030 0.000 0.258 328 N C -0.527 175.052 175.510 0.115 0.000 1.219 328 N CA 0.137 53.236 53.050 0.081 0.000 0.902 328 N CB 0.532 39.064 38.487 0.075 0.000 1.076 328 N HN 0.772 nan 8.380 nan 0.000 0.455 329 D N 4.222 124.689 120.400 0.111 0.000 2.472 329 D HA 0.302 4.960 4.640 0.030 0.000 0.234 329 D C -1.926 174.435 176.300 0.100 0.000 1.088 329 D CA -2.160 51.915 54.000 0.126 0.000 0.882 329 D CB 1.162 42.028 40.800 0.110 0.000 1.037 329 D HN 0.381 nan 8.370 nan 0.000 0.520 330 P HA -0.081 nan 4.420 nan 0.000 0.225 330 P C 1.525 178.898 177.300 0.120 0.000 1.156 330 P CA 0.193 63.383 63.100 0.149 0.000 0.787 330 P CB 0.614 32.486 31.700 0.288 0.000 0.802 331 I N 0.671 121.168 120.570 -0.121 0.000 2.163 331 I HA -0.092 4.096 4.170 0.030 0.000 0.240 331 I C 2.687 178.771 176.117 -0.055 0.000 1.081 331 I CA 1.801 62.963 61.300 -0.231 0.000 1.353 331 I CB -2.165 35.525 38.000 -0.517 0.000 1.054 331 I HN 0.013 nan 8.210 nan 0.000 0.407 332 G N 0.781 109.581 108.800 0.000 0.000 2.442 332 G HA2 -0.254 3.723 3.960 0.030 0.000 0.219 332 G HA3 -0.254 3.723 3.960 0.030 0.000 0.219 332 G C 1.275 176.273 174.900 0.163 0.000 1.141 332 G CA 0.884 46.056 45.100 0.119 0.000 0.763 332 G HN 0.314 nan 8.290 nan 0.000 0.554 333 D N 0.573 121.032 120.400 0.099 0.000 2.097 333 D HA -0.055 4.603 4.640 0.030 0.000 0.195 333 D C 2.496 178.825 176.300 0.048 0.000 0.989 333 D CA 0.804 54.840 54.000 0.061 0.000 0.827 333 D CB -0.157 40.666 40.800 0.039 0.000 0.966 333 D HN 0.206 nan 8.370 nan 0.000 0.456 334 E N 0.469 120.707 120.200 0.062 0.000 2.110 334 E HA -0.088 4.280 4.350 0.030 0.000 0.193 334 E C 2.441 179.058 176.600 0.029 0.000 0.988 334 E CA 0.273 56.705 56.400 0.053 0.000 0.804 334 E CB -0.379 29.396 29.700 0.125 0.000 0.745 334 E HN 0.165 nan 8.360 nan 0.000 0.458 335 V N 1.515 121.447 119.914 0.029 0.000 2.295 335 V HA -0.254 3.884 4.120 0.030 0.000 0.246 335 V C 2.436 178.579 176.094 0.083 0.000 1.049 335 V CA 1.717 64.024 62.300 0.012 0.000 1.024 335 V CB -0.468 31.341 31.823 -0.023 0.000 0.648 335 V HN 0.201 nan 8.190 nan 0.000 0.447 336 R N 0.035 120.620 120.500 0.141 0.000 2.119 336 R HA -0.180 4.178 4.340 0.030 0.000 0.246 336 R C 2.400 178.697 176.300 -0.005 0.000 1.146 336 R CA 1.879 58.012 56.100 0.055 0.000 0.962 336 R CB -0.520 29.736 30.300 -0.073 0.000 0.863 336 R HN 0.436 nan 8.270 nan 0.000 0.442 337 S N 0.099 115.798 115.700 -0.003 0.000 2.522 337 S HA 0.064 4.552 4.470 0.030 0.000 0.227 337 S C 1.708 176.308 174.600 -0.000 0.000 0.986 337 S CA 0.624 58.817 58.200 -0.011 0.000 0.929 337 S CB 0.108 63.299 63.200 -0.014 0.000 0.769 337 S HN 0.243 nan 8.310 nan 0.000 0.529 338 I N 0.316 120.888 120.570 0.003 0.000 3.339 338 I HA 0.142 4.330 4.170 0.030 0.000 0.285 338 I C 0.326 176.451 176.117 0.013 0.000 1.201 338 I CA 0.162 61.459 61.300 -0.006 0.000 1.434 338 I CB 0.069 38.045 38.000 -0.041 0.000 1.152 338 I HN 0.086 nan 8.210 nan 0.000 0.443 339 L N 1.864 123.112 121.223 0.042 0.000 2.482 339 L HA -0.043 4.315 4.340 0.030 0.000 0.273 339 L C 0.761 177.690 176.870 0.099 0.000 1.228 339 L CA 0.284 55.176 54.840 0.087 0.000 0.827 339 L CB 0.311 42.469 42.059 0.165 0.000 1.099 339 L HN 0.175 nan 8.230 nan 0.000 0.494 340 D N 0.684 121.146 120.400 0.103 0.000 2.360 340 D HA 0.203 4.860 4.640 0.030 0.000 0.210 340 D C 0.547 176.919 176.300 0.119 0.000 1.047 340 D CA 0.411 54.467 54.000 0.093 0.000 0.854 340 D CB 0.963 41.800 40.800 0.061 0.000 0.936 340 D HN 0.657 nan 8.370 nan 0.000 0.514 341 G N 0.343 109.242 108.800 0.165 0.000 2.579 341 G HA2 0.434 4.412 3.960 0.030 0.000 0.292 341 G HA3 0.434 4.412 3.960 0.030 0.000 0.292 341 G C -1.664 173.390 174.900 0.256 0.000 1.484 341 G CA -0.869 44.324 45.100 0.155 0.000 0.813 341 G HN 0.135 nan 8.290 nan 0.000 0.515 342 H N -0.112 119.036 119.070 0.129 0.000 2.954 342 H HA 0.613 5.197 4.556 0.046 0.000 0.361 342 H C -1.685 173.738 175.328 0.159 0.000 1.122 342 H CA -1.092 55.077 56.048 0.202 0.000 1.217 342 H CB 1.805 31.677 29.762 0.184 0.000 1.776 342 H HN 0.387 nan 8.280 nan 0.000 0.533 343 I N 3.471 124.187 120.570 0.243 0.000 2.406 343 I HA 0.254 4.442 4.170 0.030 0.000 0.290 343 I C -0.024 176.242 176.117 0.249 0.000 0.999 343 I CA -0.859 60.533 61.300 0.154 0.000 1.124 343 I CB 1.669 39.748 38.000 0.132 0.000 1.289 343 I HN 0.383 nan 8.210 nan 0.000 0.441 344 V N 7.070 127.087 119.914 0.172 0.000 2.417 344 V HA 0.476 4.613 4.120 0.030 0.000 0.291 344 V C 0.167 176.337 176.094 0.127 0.000 1.024 344 V CA -0.629 61.779 62.300 0.181 0.000 0.861 344 V CB 2.145 34.036 31.823 0.113 0.000 0.985 344 V HN 0.430 nan 8.190 nan 0.000 0.436 345 L N 4.665 125.973 121.223 0.142 0.000 2.322 345 L HA 0.775 5.133 4.340 0.030 0.000 0.279 345 L C 0.334 177.255 176.870 0.085 0.000 1.036 345 L CA -0.334 54.572 54.840 0.109 0.000 0.807 345 L CB 2.041 44.179 42.059 0.132 0.000 1.226 345 L HN 0.772 nan 8.230 nan 0.000 0.433 346 T N -1.942 112.640 114.554 0.045 0.000 2.893 346 T HA 0.343 4.711 4.350 0.030 0.000 0.291 346 T C 0.595 175.305 174.700 0.016 0.000 1.028 346 T CA -0.875 61.240 62.100 0.025 0.000 0.995 346 T CB 2.397 71.260 68.868 -0.010 0.000 1.051 346 T HN 0.641 nan 8.240 nan 0.000 0.470 347 R N 0.674 121.190 120.500 0.027 0.000 2.105 347 R HA -0.129 4.228 4.340 0.030 0.000 0.239 347 R C 1.697 177.992 176.300 -0.008 0.000 1.135 347 R CA 1.882 57.998 56.100 0.026 0.000 0.967 347 R CB -0.313 30.007 30.300 0.034 0.000 0.861 347 R HN 0.791 nan 8.270 nan 0.000 0.442 348 E N 0.386 120.572 120.200 -0.024 0.000 2.085 348 E HA -0.191 4.177 4.350 0.030 0.000 0.194 348 E C 1.863 178.409 176.600 -0.090 0.000 0.994 348 E CA 1.469 57.842 56.400 -0.044 0.000 0.801 348 E CB -0.151 29.524 29.700 -0.042 0.000 0.743 348 E HN 0.360 nan 8.360 nan 0.000 0.453 349 L N -0.195 120.945 121.223 -0.138 0.000 2.072 349 L HA -0.060 4.298 4.340 0.030 0.000 0.205 349 L C 2.368 179.071 176.870 -0.277 0.000 1.079 349 L CA 0.918 55.615 54.840 -0.238 0.000 0.752 349 L CB -0.475 41.379 42.059 -0.342 0.000 0.906 349 L HN 0.145 nan 8.230 nan 0.000 0.436 350 A N 0.031 122.711 122.820 -0.233 0.000 1.978 350 A HA -0.225 4.113 4.320 0.030 0.000 0.220 350 A C 2.096 179.591 177.584 -0.147 0.000 1.170 350 A CA 1.683 53.544 52.037 -0.293 0.000 0.636 350 A CB -0.404 18.648 19.000 0.087 0.000 0.810 350 A HN 0.478 nan 8.150 nan 0.000 0.448 351 E N -0.592 119.570 120.200 -0.063 0.000 2.427 351 E HA -0.079 4.289 4.350 0.030 0.000 0.196 351 E C 1.247 177.833 176.600 -0.023 0.000 1.028 351 E CA 0.585 56.980 56.400 -0.009 0.000 0.864 351 E CB -0.001 29.702 29.700 0.006 0.000 0.813 351 E HN 0.721 nan 8.360 nan 0.000 0.514 352 E N 0.626 120.784 120.200 -0.070 0.000 2.489 352 E HA 0.029 4.396 4.350 0.030 0.000 0.193 352 E C -0.133 176.437 176.600 -0.049 0.000 1.057 352 E CA -0.199 56.177 56.400 -0.040 0.000 0.866 352 E CB 0.214 29.896 29.700 -0.030 0.000 0.916 352 E HN 0.128 nan 8.360 nan 0.000 0.500 353 N N 1.230 119.858 118.700 -0.120 0.000 2.754 353 N HA -0.237 4.521 4.740 0.030 0.000 0.248 353 N C -0.893 174.482 175.510 -0.226 0.000 1.093 353 N CA 0.818 53.811 53.050 -0.094 0.000 0.699 353 N CB -1.741 36.808 38.487 0.103 0.000 1.016 353 N HN 0.453 nan 8.380 nan 0.000 0.552 354 H N -0.416 118.303 119.070 -0.585 0.000 2.685 354 H HA 0.444 5.019 4.556 0.031 0.000 0.286 354 H C -0.812 174.155 175.328 -0.603 0.000 1.102 354 H CA -0.329 55.478 56.048 -0.402 0.000 1.254 354 H CB 0.107 29.715 29.762 -0.256 0.000 1.397 354 H HN -0.014 nan 8.280 nan 0.000 0.473 355 F N 5.060 125.022 119.950 0.020 0.000 2.540 355 F HA 0.357 4.901 4.527 0.028 0.000 0.317 355 F C -2.198 173.586 175.800 -0.028 0.000 1.104 355 F CA -2.910 55.117 58.000 0.045 0.000 0.913 355 F CB 1.614 40.631 39.000 0.029 0.000 1.170 355 F HN 0.511 nan 8.300 nan 0.000 0.450 356 P HA 0.106 nan 4.420 nan 0.000 0.266 356 P C -0.437 177.029 177.300 0.276 0.000 1.195 356 P CA -0.101 63.164 63.100 0.274 0.000 0.768 356 P CB 0.675 32.469 31.700 0.157 0.000 0.838 357 A N 4.162 127.140 122.820 0.263 0.000 3.019 357 A HA 0.172 4.510 4.320 0.030 0.000 0.262 357 A C 0.443 178.069 177.584 0.070 0.000 1.509 357 A CA -0.204 51.898 52.037 0.107 0.000 1.159 357 A CB -1.363 17.658 19.000 0.034 0.000 1.042 357 A HN 0.483 nan 8.150 nan 0.000 0.641 358 I N 0.847 121.480 120.570 0.105 0.000 2.396 358 I HA 0.059 4.247 4.170 0.030 0.000 0.289 358 I C 0.086 176.212 176.117 0.015 0.000 1.056 358 I CA -0.317 61.027 61.300 0.074 0.000 1.365 358 I CB 0.888 38.945 38.000 0.095 0.000 1.407 358 I HN 0.248 nan 8.210 nan 0.000 0.509 359 D N 7.660 128.061 120.400 0.002 0.000 2.352 359 D HA 0.082 4.740 4.640 0.030 0.000 0.245 359 D C 1.140 177.442 176.300 0.004 0.000 1.224 359 D CA -0.285 53.702 54.000 -0.022 0.000 0.879 359 D CB 1.011 41.800 40.800 -0.018 0.000 1.057 359 D HN 0.350 nan 8.370 nan 0.000 0.491 360 I N 3.395 123.971 120.570 0.009 0.000 2.286 360 I HA -0.145 4.043 4.170 0.030 0.000 0.248 360 I C 2.312 178.434 176.117 0.008 0.000 1.115 360 I CA 0.910 62.223 61.300 0.022 0.000 1.392 360 I CB -1.245 36.782 38.000 0.044 0.000 1.065 360 I HN 0.467 nan 8.210 nan 0.000 0.418 361 G N 0.558 109.363 108.800 0.007 0.000 2.484 361 G HA2 -0.088 3.890 3.960 0.030 0.000 0.218 361 G HA3 -0.088 3.890 3.960 0.030 0.000 0.218 361 G C 1.664 176.570 174.900 0.011 0.000 1.130 361 G CA 0.106 45.211 45.100 0.008 0.000 0.784 361 G HN 0.348 nan 8.290 nan 0.000 0.543 362 L N 0.635 121.866 121.223 0.014 0.000 2.607 362 L HA 0.254 4.612 4.340 0.030 0.000 0.228 362 L C 0.609 177.514 176.870 0.059 0.000 1.123 362 L CA -0.177 54.686 54.840 0.038 0.000 0.890 362 L CB 0.355 42.429 42.059 0.025 0.000 1.103 362 L HN 0.026 nan 8.230 nan 0.000 0.468 363 S N -0.112 115.565 115.700 -0.039 0.000 2.681 363 S HA 0.847 5.335 4.470 0.030 0.000 0.299 363 S C -0.220 174.172 174.600 -0.347 0.000 1.113 363 S CA -0.493 57.575 58.200 -0.220 0.000 1.013 363 S CB 2.356 65.498 63.200 -0.096 0.000 1.076 363 S HN 0.188 nan 8.310 nan 0.000 0.534 364 A N 0.854 123.301 122.820 -0.622 0.000 2.605 364 A HA 0.749 5.087 4.320 0.030 0.000 0.294 364 A C -1.020 176.443 177.584 -0.201 0.000 1.062 364 A CA -0.617 51.225 52.037 -0.324 0.000 0.682 364 A CB 1.502 20.384 19.000 -0.196 0.000 1.278 364 A HN 0.636 nan 8.150 nan 0.000 0.410 365 S N -0.059 115.611 115.700 -0.050 0.000 2.659 365 S HA 0.408 4.896 4.470 0.030 0.000 0.312 365 S C 0.635 175.275 174.600 0.066 0.000 1.114 365 S CA -0.621 57.588 58.200 0.016 0.000 1.063 365 S CB 0.671 63.890 63.200 0.032 0.000 0.996 365 S HN 0.649 nan 8.310 nan 0.000 0.478 366 R N 2.499 123.053 120.500 0.089 0.000 2.280 366 R HA -0.001 4.356 4.340 0.030 0.000 0.207 366 R C 1.638 178.038 176.300 0.166 0.000 1.043 366 R CA 1.385 57.562 56.100 0.128 0.000 1.006 366 R CB -0.229 30.138 30.300 0.113 0.000 0.885 366 R HN 0.632 nan 8.270 nan 0.000 0.467 367 V N -3.165 116.801 119.914 0.087 0.000 3.661 367 V HA 0.086 4.223 4.120 0.030 0.000 0.271 367 V C 1.960 178.017 176.094 -0.061 0.000 1.315 367 V CA 0.285 62.579 62.300 -0.010 0.000 1.072 367 V CB 0.050 31.862 31.823 -0.018 0.000 0.830 367 V HN 0.113 nan 8.190 nan 0.000 0.443 368 M N 2.373 121.994 119.600 0.034 0.000 2.089 368 M HA -0.272 4.226 4.480 0.030 0.000 0.257 368 M C 2.377 178.663 176.300 -0.024 0.000 1.071 368 M CA 2.903 58.208 55.300 0.007 0.000 1.096 368 M CB -0.685 31.934 32.600 0.032 0.000 1.330 368 M HN 0.774 nan 8.290 nan 0.000 0.403 369 H N -1.163 117.893 119.070 -0.024 0.000 2.518 369 H HA -0.066 4.507 4.556 0.029 0.000 0.289 369 H C 0.715 176.039 175.328 -0.007 0.000 1.051 369 H CA 1.758 57.794 56.048 -0.019 0.000 1.280 369 H CB -1.257 28.500 29.762 -0.008 0.000 1.380 369 H HN 0.631 nan 8.280 nan 0.000 0.566 370 N N 0.453 118.834 118.700 -0.531 0.000 2.353 370 N HA 0.022 4.779 4.740 0.030 0.000 0.185 370 N C 1.465 176.889 175.510 -0.144 0.000 1.098 370 N CA 0.606 53.446 53.050 -0.351 0.000 0.872 370 N CB 0.778 39.025 38.487 -0.401 0.000 0.970 370 N HN 0.325 nan 8.380 nan 0.000 0.467 371 V N -2.573 117.281 119.914 -0.100 0.000 3.432 371 V HA 0.306 4.444 4.120 0.030 0.000 0.298 371 V C 0.268 176.370 176.094 0.013 0.000 1.464 371 V CA -0.443 61.838 62.300 -0.031 0.000 1.046 371 V CB -0.216 31.595 31.823 -0.019 0.000 0.887 371 V HN -0.048 nan 8.190 nan 0.000 0.441 372 V N -1.174 118.726 119.914 -0.023 0.000 3.046 372 V HA 0.839 4.976 4.120 0.030 0.000 0.316 372 V C 0.429 176.551 176.094 0.048 0.000 1.104 372 V CA 0.150 62.444 62.300 -0.010 0.000 1.006 372 V CB 1.254 32.854 31.823 -0.371 0.000 1.058 372 V HN 0.528 nan 8.190 nan 0.000 0.440 373 T N 0.141 114.779 114.554 0.139 0.000 2.802 373 T HA 0.194 4.561 4.350 0.030 0.000 0.305 373 T C 1.471 176.251 174.700 0.132 0.000 1.053 373 T CA 0.404 62.587 62.100 0.139 0.000 1.058 373 T CB 0.868 69.838 68.868 0.171 0.000 0.988 373 T HN 1.709 nan 8.240 nan 0.000 0.539 374 S N 0.958 116.722 115.700 0.107 0.000 2.382 374 S HA -0.174 4.314 4.470 0.030 0.000 0.228 374 S C 1.566 176.235 174.600 0.115 0.000 1.027 374 S CA 1.154 59.409 58.200 0.093 0.000 0.991 374 S CB -0.705 62.538 63.200 0.072 0.000 0.823 374 S HN 0.832 nan 8.310 nan 0.000 0.469 375 E N 0.944 121.242 120.200 0.164 0.000 2.072 375 E HA -0.089 4.279 4.350 0.030 0.000 0.191 375 E C 1.888 178.622 176.600 0.222 0.000 0.985 375 E CA 1.485 58.014 56.400 0.214 0.000 0.801 375 E CB -0.787 29.106 29.700 0.322 0.000 0.750 375 E HN 0.900 nan 8.360 nan 0.000 0.452 376 H N -0.102 119.076 119.070 0.180 0.000 2.319 376 H HA -0.118 4.456 4.556 0.030 0.000 0.299 376 H C 2.031 177.350 175.328 -0.015 0.000 1.092 376 H CA 1.044 57.152 56.048 0.100 0.000 1.302 376 H CB -0.013 29.841 29.762 0.154 0.000 1.373 376 H HN 0.150 nan 8.280 nan 0.000 0.497 377 L N 1.326 122.638 121.223 0.147 0.000 2.042 377 L HA -0.173 4.185 4.340 0.030 0.000 0.210 377 L C 2.683 179.568 176.870 0.025 0.000 1.076 377 L CA 1.634 56.503 54.840 0.049 0.000 0.749 377 L CB -0.709 41.373 42.059 0.038 0.000 0.893 377 L HN 0.246 nan 8.230 nan 0.000 0.432 378 R N -0.703 119.800 120.500 0.005 0.000 2.066 378 R HA -0.146 4.211 4.340 0.030 0.000 0.232 378 R C 2.112 178.343 176.300 -0.115 0.000 1.131 378 R CA 1.413 57.488 56.100 -0.041 0.000 0.955 378 R CB -0.377 29.905 30.300 -0.030 0.000 0.851 378 R HN 0.470 nan 8.270 nan 0.000 0.432 379 A N 0.857 123.533 122.820 -0.240 0.000 1.902 379 A HA -0.105 4.233 4.320 0.030 0.000 0.217 379 A C 2.371 179.822 177.584 -0.221 0.000 1.181 379 A CA 1.762 53.563 52.037 -0.393 0.000 0.623 379 A CB -0.723 17.731 19.000 -0.911 0.000 0.818 379 A HN 0.534 nan 8.150 nan 0.000 0.443 380 A N -0.180 122.587 122.820 -0.088 0.000 1.902 380 A HA 0.147 4.485 4.320 0.030 0.000 0.217 380 A C 2.494 180.068 177.584 -0.016 0.000 1.181 380 A CA 2.121 54.157 52.037 -0.001 0.000 0.623 380 A CB -0.975 18.089 19.000 0.107 0.000 0.818 380 A HN 1.060 nan 8.150 nan 0.000 0.443 381 A N -0.281 122.525 122.820 -0.024 0.000 1.902 381 A HA -0.167 4.171 4.320 0.030 0.000 0.217 381 A C 2.027 179.592 177.584 -0.031 0.000 1.181 381 A CA 1.849 53.875 52.037 -0.019 0.000 0.623 381 A CB -0.520 18.469 19.000 -0.018 0.000 0.818 381 A HN 0.694 nan 8.150 nan 0.000 0.443 382 E N -0.785 119.381 120.200 -0.057 0.000 2.072 382 E HA -0.214 4.154 4.350 0.030 0.000 0.191 382 E C 2.026 178.593 176.600 -0.055 0.000 0.985 382 E CA 1.368 57.733 56.400 -0.059 0.000 0.801 382 E CB -0.413 29.237 29.700 -0.084 0.000 0.750 382 E HN 0.560 nan 8.360 nan 0.000 0.452 383 C N 0.974 120.228 119.300 -0.077 0.000 2.413 383 C HA -0.101 4.377 4.460 0.030 0.000 0.276 383 C C 2.498 177.481 174.990 -0.011 0.000 1.248 383 C CA 1.336 60.315 59.018 -0.064 0.000 1.742 383 C CB -0.794 26.886 27.740 -0.100 0.000 2.017 383 C HN 0.422 nan 8.230 nan 0.000 0.481 384 K N 0.206 120.607 120.400 0.002 0.000 2.057 384 K HA -0.157 4.180 4.320 0.030 0.000 0.207 384 K C 2.179 178.789 176.600 0.017 0.000 1.049 384 K CA 1.645 57.943 56.287 0.019 0.000 0.931 384 K CB -0.163 32.348 32.500 0.018 0.000 0.714 384 K HN 0.512 nan 8.250 nan 0.000 0.440 385 K N 0.769 121.172 120.400 0.006 0.000 2.057 385 K HA -0.075 4.263 4.320 0.030 0.000 0.207 385 K C 2.059 178.673 176.600 0.022 0.000 1.049 385 K CA 1.015 57.308 56.287 0.010 0.000 0.931 385 K CB -0.051 32.449 32.500 -0.000 0.000 0.714 385 K HN 0.059 nan 8.250 nan 0.000 0.440 386 L N 0.664 121.898 121.223 0.018 0.000 2.017 386 L HA -0.189 4.168 4.340 0.030 0.000 0.208 386 L C 2.302 179.213 176.870 0.068 0.000 1.073 386 L CA 1.190 56.051 54.840 0.036 0.000 0.745 386 L CB -0.434 41.633 42.059 0.013 0.000 0.894 386 L HN 0.189 nan 8.230 nan 0.000 0.432 387 I N 0.021 120.621 120.570 0.051 0.000 2.208 387 I HA -0.319 3.869 4.170 0.030 0.000 0.245 387 I C 2.764 178.932 176.117 0.085 0.000 1.097 387 I CA 1.356 62.694 61.300 0.063 0.000 1.363 387 I CB -0.429 37.602 38.000 0.052 0.000 1.051 387 I HN 0.221 nan 8.210 nan 0.000 0.413 388 A N 0.433 123.289 122.820 0.060 0.000 1.969 388 A HA -0.181 4.157 4.320 0.030 0.000 0.218 388 A C 2.341 179.960 177.584 0.059 0.000 1.169 388 A CA 2.111 54.178 52.037 0.050 0.000 0.635 388 A CB -0.960 18.058 19.000 0.029 0.000 0.810 388 A HN 0.530 nan 8.150 nan 0.000 0.445 389 T N -4.303 110.291 114.554 0.067 0.000 3.081 389 T HA 0.081 4.449 4.350 0.030 0.000 0.255 389 T C 0.639 175.378 174.700 0.066 0.000 1.113 389 T CA 0.093 62.224 62.100 0.050 0.000 1.082 389 T CB -0.540 68.349 68.868 0.035 0.000 0.939 389 T HN 0.335 nan 8.240 nan 0.000 0.506 390 Y N 2.855 123.157 120.300 0.002 0.000 2.610 390 Y HA 0.360 4.928 4.550 0.028 0.000 0.332 390 Y C -0.045 175.857 175.900 0.003 0.000 1.201 390 Y CA -0.299 57.804 58.100 0.005 0.000 1.465 390 Y CB 0.402 38.869 38.460 0.012 0.000 1.283 390 Y HN 0.031 nan 8.280 nan 0.000 0.563 391 K N 5.074 124.899 120.400 -0.957 0.000 2.507 391 K HA 0.129 4.467 4.320 0.030 0.000 0.251 391 K C -1.137 174.890 176.600 -0.956 0.000 0.943 391 K CA -1.268 54.578 56.287 -0.736 0.000 0.794 391 K CB 1.314 33.619 32.500 -0.325 0.000 1.188 391 K HN 0.669 nan 8.250 nan 0.000 0.428 392 N N 3.683 122.032 118.700 -0.584 0.000 2.223 392 N HA -0.066 4.692 4.740 0.030 0.000 0.271 392 N C -1.831 173.572 175.510 -0.177 0.000 1.315 392 N CA -0.973 51.936 53.050 -0.234 0.000 0.835 392 N CB 0.708 39.169 38.487 -0.043 0.000 1.066 392 N HN 0.298 nan 8.380 nan 0.000 0.486 393 P HA -0.122 nan 4.420 nan 0.000 0.218 393 P C 0.842 178.116 177.300 -0.044 0.000 1.148 393 P CA 1.105 64.171 63.100 -0.056 0.000 0.822 393 P CB 0.209 31.911 31.700 0.005 0.000 0.784 394 E N -0.423 119.763 120.200 -0.024 0.000 2.136 394 E HA -0.215 4.152 4.350 0.030 0.000 0.202 394 E C 1.832 178.410 176.600 -0.038 0.000 1.019 394 E CA 1.058 57.444 56.400 -0.023 0.000 0.819 394 E CB -0.674 29.021 29.700 -0.008 0.000 0.739 394 E HN 0.261 nan 8.360 nan 0.000 0.458 395 L N 0.135 121.329 121.223 -0.049 0.000 2.191 395 L HA -0.190 4.168 4.340 0.030 0.000 0.212 395 L C 2.202 179.040 176.870 -0.053 0.000 1.103 395 L CA 0.708 55.518 54.840 -0.051 0.000 0.769 395 L CB -0.126 41.895 42.059 -0.064 0.000 0.908 395 L HN 0.171 nan 8.230 nan 0.000 0.438 396 L N -1.226 119.962 121.223 -0.059 0.000 2.221 396 L HA -0.019 4.339 4.340 0.030 0.000 0.202 396 L C 2.308 179.135 176.870 -0.072 0.000 1.074 396 L CA 0.472 55.276 54.840 -0.060 0.000 0.795 396 L CB -0.140 41.885 42.059 -0.058 0.000 0.960 396 L HN 0.110 nan 8.230 nan 0.000 0.458 397 I N 0.554 121.080 120.570 -0.074 0.000 2.286 397 I HA -0.287 3.901 4.170 0.030 0.000 0.248 397 I C 2.659 178.731 176.117 -0.075 0.000 1.115 397 I CA 1.381 62.626 61.300 -0.091 0.000 1.392 397 I CB -0.468 37.487 38.000 -0.074 0.000 1.065 397 I HN 0.339 nan 8.210 nan 0.000 0.418 398 R N 2.559 123.027 120.500 -0.054 0.000 2.285 398 R HA -0.084 4.273 4.340 0.030 0.000 0.213 398 R C 1.754 178.029 176.300 -0.042 0.000 1.068 398 R CA 1.369 57.444 56.100 -0.042 0.000 1.004 398 R CB -0.657 29.624 30.300 -0.031 0.000 0.873 398 R HN 0.603 nan 8.270 nan 0.000 0.467 399 I N -3.829 116.713 120.570 -0.048 0.000 3.974 399 I HA 0.532 4.719 4.170 0.030 0.000 0.334 399 I C 0.646 176.733 176.117 -0.050 0.000 1.437 399 I CA 0.037 61.312 61.300 -0.041 0.000 1.113 399 I CB 0.935 38.914 38.000 -0.034 0.000 1.063 399 I HN 0.189 nan 8.210 nan 0.000 0.400 400 G N 2.063 110.818 108.800 -0.075 0.000 2.155 400 G HA2 -0.358 3.620 3.960 0.030 0.000 0.257 400 G HA3 -0.358 3.620 3.960 0.030 0.000 0.257 400 G C 0.050 174.873 174.900 -0.128 0.000 0.983 400 G CA 0.636 45.675 45.100 -0.102 0.000 0.676 400 G HN 0.719 nan 8.290 nan 0.000 0.528 401 E N -0.294 119.842 120.200 -0.107 0.000 2.289 401 E HA 0.484 4.852 4.350 0.030 0.000 0.278 401 E C 0.024 176.561 176.600 -0.106 0.000 1.032 401 E CA -0.720 55.640 56.400 -0.066 0.000 0.854 401 E CB 0.130 29.812 29.700 -0.031 0.000 1.046 401 E HN 0.325 nan 8.360 nan 0.000 0.409 402 Y N 4.488 124.783 120.300 -0.008 0.000 2.928 402 Y HA 0.090 4.658 4.550 0.030 0.000 0.390 402 Y C 1.136 177.032 175.900 -0.008 0.000 1.101 402 Y CA -0.485 57.611 58.100 -0.006 0.000 1.777 402 Y CB 0.088 38.545 38.460 -0.004 0.000 1.720 402 Y HN 0.647 nan 8.280 nan 0.000 0.484 403 T N 0.355 114.974 114.554 0.109 0.000 2.280 403 T HA -0.308 4.060 4.350 0.030 0.000 0.172 403 T C 1.217 175.960 174.700 0.072 0.000 1.809 403 T CA 1.379 63.518 62.100 0.065 0.000 1.280 403 T CB -0.167 68.715 68.868 0.023 0.000 0.877 403 T HN 0.551 nan 8.240 nan 0.000 0.369 404 M N 0.639 120.270 119.600 0.052 0.000 2.732 404 M HA -0.254 4.244 4.480 0.030 0.000 0.207 404 M C 1.133 177.448 176.300 0.025 0.000 0.513 404 M CA 0.819 56.145 55.300 0.042 0.000 0.652 404 M CB -2.474 30.159 32.600 0.055 0.000 2.410 404 M HN 1.071 nan 8.290 nan 0.000 0.660 405 G N 0.666 109.478 108.800 0.019 0.000 2.620 405 G HA2 -0.368 3.609 3.960 0.030 0.000 0.315 405 G HA3 -0.368 3.609 3.960 0.030 0.000 0.315 405 G C -0.093 174.814 174.900 0.012 0.000 1.179 405 G CA 0.731 45.838 45.100 0.011 0.000 0.971 405 G HN 0.705 nan 8.290 nan 0.000 0.544 406 Q N 1.964 121.768 119.800 0.007 0.000 2.364 406 Q HA 0.252 4.610 4.340 0.030 0.000 0.263 406 Q C -0.805 175.197 176.000 0.004 0.000 1.276 406 Q CA 0.656 56.462 55.803 0.005 0.000 0.923 406 Q CB -0.324 28.415 28.738 0.002 0.000 1.477 406 Q HN 0.426 nan 8.270 nan 0.000 0.484 407 D N 5.471 125.874 120.400 0.005 0.000 2.458 407 D HA 0.247 4.905 4.640 0.030 0.000 0.258 407 D C -2.107 174.196 176.300 0.005 0.000 1.134 407 D CA -2.421 51.581 54.000 0.003 0.000 0.915 407 D CB 1.433 42.233 40.800 0.001 0.000 1.028 407 D HN 0.285 nan 8.370 nan 0.000 0.508 408 P HA -0.183 nan 4.420 nan 0.000 0.215 408 P C 1.283 178.588 177.300 0.008 0.000 1.163 408 P CA 1.047 64.150 63.100 0.005 0.000 0.894 408 P CB 0.441 32.142 31.700 0.003 0.000 0.791 409 E N -0.710 119.494 120.200 0.006 0.000 2.058 409 E HA -0.178 4.190 4.350 0.030 0.000 0.194 409 E C 2.070 178.679 176.600 0.016 0.000 0.997 409 E CA 1.686 58.091 56.400 0.008 0.000 0.801 409 E CB -0.791 28.912 29.700 0.005 0.000 0.746 409 E HN 0.167 nan 8.360 nan 0.000 0.450 410 A N 1.561 124.387 122.820 0.011 0.000 1.968 410 A HA -0.160 4.178 4.320 0.030 0.000 0.217 410 A C 1.739 179.335 177.584 0.021 0.000 1.169 410 A CA 1.474 53.517 52.037 0.009 0.000 0.638 410 A CB -0.200 18.794 19.000 -0.011 0.000 0.812 410 A HN 0.078 nan 8.150 nan 0.000 0.446 411 D N -0.259 120.153 120.400 0.020 0.000 2.117 411 D HA -0.127 4.531 4.640 0.030 0.000 0.198 411 D C 1.851 178.175 176.300 0.039 0.000 0.982 411 D CA 1.408 55.424 54.000 0.027 0.000 0.828 411 D CB -0.241 40.572 40.800 0.021 0.000 0.967 411 D HN 0.541 nan 8.370 nan 0.000 0.464 412 K N 0.718 121.138 120.400 0.033 0.000 2.097 412 K HA -0.058 4.280 4.320 0.030 0.000 0.205 412 K C 2.012 178.644 176.600 0.053 0.000 1.050 412 K CA 1.042 57.348 56.287 0.032 0.000 0.938 412 K CB 0.018 32.528 32.500 0.016 0.000 0.718 412 K HN 0.006 nan 8.250 nan 0.000 0.442 413 A N 1.435 124.302 122.820 0.077 0.000 1.908 413 A HA -0.155 4.183 4.320 0.030 0.000 0.218 413 A C 1.957 179.680 177.584 0.232 0.000 1.181 413 A CA 1.374 53.495 52.037 0.140 0.000 0.627 413 A CB -0.460 18.642 19.000 0.169 0.000 0.818 413 A HN 0.270 nan 8.150 nan 0.000 0.445 414 I N -0.277 120.420 120.570 0.213 0.000 2.286 414 I HA -0.159 4.028 4.170 0.030 0.000 0.245 414 I C 2.338 178.543 176.117 0.147 0.000 1.104 414 I CA 1.692 63.144 61.300 0.252 0.000 1.397 414 I CB -1.293 36.789 38.000 0.137 0.000 1.072 414 I HN 0.419 nan 8.210 nan 0.000 0.417 415 K N 1.407 121.860 120.400 0.090 0.000 2.103 415 K HA -0.154 4.184 4.320 0.030 0.000 0.207 415 K C 1.403 178.025 176.600 0.037 0.000 1.048 415 K CA 1.572 57.892 56.287 0.055 0.000 0.930 415 K CB -0.050 32.473 32.500 0.038 0.000 0.716 415 K HN 0.438 nan 8.250 nan 0.000 0.444 416 N N -0.062 118.658 118.700 0.033 0.000 2.236 416 N HA -0.034 4.724 4.740 0.030 0.000 0.196 416 N C 1.314 176.810 175.510 -0.022 0.000 1.114 416 N CA -0.300 52.751 53.050 0.002 0.000 0.859 416 N CB 0.358 38.839 38.487 -0.010 0.000 0.982 416 N HN 0.075 nan 8.380 nan 0.000 0.493 417 R N 2.624 123.106 120.500 -0.030 0.000 2.115 417 R HA -0.163 4.194 4.340 0.030 0.000 0.239 417 R C 1.975 178.204 176.300 -0.118 0.000 1.133 417 R CA 1.771 57.779 56.100 -0.155 0.000 0.935 417 R CB -0.340 29.819 30.300 -0.235 0.000 0.853 417 R HN 0.020 nan 8.270 nan 0.000 0.433 418 K N -0.106 120.257 120.400 -0.061 0.000 2.103 418 K HA -0.133 4.205 4.320 0.030 0.000 0.207 418 K C 2.132 178.722 176.600 -0.018 0.000 1.048 418 K CA 1.747 58.012 56.287 -0.037 0.000 0.930 418 K CB -0.169 32.323 32.500 -0.013 0.000 0.716 418 K HN 0.288 nan 8.250 nan 0.000 0.444 419 L N 0.667 121.883 121.223 -0.011 0.000 1.994 419 L HA -0.196 4.162 4.340 0.030 0.000 0.208 419 L C 2.449 179.337 176.870 0.030 0.000 1.071 419 L CA 1.226 56.069 54.840 0.005 0.000 0.745 419 L CB -0.369 41.681 42.059 -0.014 0.000 0.892 419 L HN 0.224 nan 8.230 nan 0.000 0.431 420 I N -0.759 119.811 120.570 -0.000 0.000 2.179 420 I HA -0.298 3.890 4.170 0.030 0.000 0.242 420 I C 2.746 178.915 176.117 0.086 0.000 1.088 420 I CA 1.107 62.426 61.300 0.033 0.000 1.357 420 I CB -0.317 37.673 38.000 -0.016 0.000 1.051 420 I HN 0.362 nan 8.210 nan 0.000 0.409 421 Q N 0.437 120.239 119.800 0.003 0.000 2.079 421 Q HA -0.150 4.207 4.340 0.030 0.000 0.200 421 Q C 1.955 177.939 176.000 -0.028 0.000 0.974 421 Q CA 1.286 57.073 55.803 -0.027 0.000 0.840 421 Q CB -0.645 28.046 28.738 -0.078 0.000 0.898 421 Q HN 0.503 nan 8.270 nan 0.000 0.430 422 N N 0.229 118.934 118.700 0.007 0.000 2.289 422 N HA -0.112 4.645 4.740 0.030 0.000 0.184 422 N C 1.369 176.912 175.510 0.055 0.000 1.016 422 N CA 0.570 53.629 53.050 0.014 0.000 0.872 422 N CB -0.329 38.175 38.487 0.028 0.000 0.973 422 N HN 0.191 nan 8.380 nan 0.000 0.433 423 F N 1.692 121.617 119.950 -0.042 0.000 2.118 423 F HA 0.054 4.598 4.527 0.029 0.000 0.293 423 F C 2.013 177.801 175.800 -0.020 0.000 1.102 423 F CA 0.895 58.880 58.000 -0.024 0.000 1.247 423 F CB -0.230 38.759 39.000 -0.018 0.000 1.017 423 F HN -0.014 nan 8.300 nan 0.000 0.475 424 I N -1.124 119.449 120.570 0.006 0.000 2.584 424 I HA 0.013 4.201 4.170 0.030 0.000 0.255 424 I C 0.444 176.475 176.117 -0.143 0.000 1.145 424 I CA 0.298 61.547 61.300 -0.085 0.000 1.462 424 I CB -0.888 37.183 38.000 0.118 0.000 1.102 424 I HN 0.068 nan 8.210 nan 0.000 0.433 425 Q N 2.509 122.188 119.800 -0.202 0.000 2.314 425 Q HA 0.376 4.734 4.340 0.030 0.000 0.258 425 Q C -0.554 175.364 176.000 -0.136 0.000 0.954 425 Q CA 0.140 55.795 55.803 -0.246 0.000 0.890 425 Q CB 1.236 29.772 28.738 -0.336 0.000 1.210 425 Q HN 0.395 nan 8.270 nan 0.000 0.410 426 Q N 1.400 121.151 119.800 -0.082 0.000 2.313 426 Q HA 0.235 4.593 4.340 0.030 0.000 0.255 426 Q C -1.302 174.688 176.000 -0.017 0.000 0.944 426 Q CA -0.356 55.410 55.803 -0.061 0.000 0.881 426 Q CB 1.617 30.302 28.738 -0.088 0.000 1.375 426 Q HN 0.819 nan 8.270 nan 0.000 0.422 427 S N 1.803 117.493 115.700 -0.017 0.000 2.624 427 S HA 0.211 4.699 4.470 0.030 0.000 0.263 427 S C 0.929 175.517 174.600 -0.019 0.000 1.287 427 S CA 0.092 58.286 58.200 -0.009 0.000 0.990 427 S CB 1.265 64.459 63.200 -0.011 0.000 0.950 427 S HN 0.672 nan 8.310 nan 0.000 0.561 428 T N 1.305 115.844 114.554 -0.024 0.000 2.759 428 T HA -0.134 4.234 4.350 0.030 0.000 0.269 428 T C 1.604 176.287 174.700 -0.029 0.000 1.042 428 T CA 1.980 64.063 62.100 -0.029 0.000 1.140 428 T CB -0.446 68.398 68.868 -0.039 0.000 0.864 428 T HN 0.881 nan 8.240 nan 0.000 0.455 429 K N 0.961 121.345 120.400 -0.027 0.000 2.404 429 K HA 0.074 4.411 4.320 0.030 0.000 0.194 429 K C 0.411 176.997 176.600 -0.023 0.000 1.023 429 K CA 0.201 56.472 56.287 -0.026 0.000 1.094 429 K CB 0.259 32.745 32.500 -0.024 0.000 0.841 429 K HN -0.001 nan 8.250 nan 0.000 0.523 430 D N 2.396 122.781 120.400 -0.024 0.000 2.455 430 D HA 0.061 4.719 4.640 0.030 0.000 0.234 430 D C -0.466 175.816 176.300 -0.030 0.000 1.224 430 D CA -0.403 53.582 54.000 -0.026 0.000 0.999 430 D CB 0.119 40.901 40.800 -0.030 0.000 1.072 430 D HN 0.101 nan 8.370 nan 0.000 0.514 431 I N 1.512 122.068 120.570 -0.024 0.000 2.532 431 I HA 0.294 4.482 4.170 0.030 0.000 0.292 431 I C 0.581 176.687 176.117 -0.018 0.000 1.014 431 I CA -0.598 60.688 61.300 -0.023 0.000 1.340 431 I CB 1.067 39.055 38.000 -0.019 0.000 1.422 431 I HN 0.213 nan 8.210 nan 0.000 0.528 432 S N 3.381 119.072 115.700 -0.015 0.000 2.652 432 S HA 0.362 4.850 4.470 0.030 0.000 0.273 432 S C -0.247 174.364 174.600 0.018 0.000 1.172 432 S CA -0.560 57.639 58.200 -0.003 0.000 1.009 432 S CB 0.870 64.059 63.200 -0.019 0.000 1.094 432 S HN 0.806 nan 8.310 nan 0.000 0.471 433 S N 4.236 119.953 115.700 0.028 0.000 2.608 433 S HA 0.280 4.768 4.470 0.030 0.000 0.261 433 S C 0.927 175.593 174.600 0.110 0.000 1.314 433 S CA -0.250 57.983 58.200 0.055 0.000 0.992 433 S CB 0.180 63.403 63.200 0.039 0.000 0.935 433 S HN 0.824 nan 8.310 nan 0.000 0.564 434 Y N 0.791 121.086 120.300 -0.008 0.000 2.200 434 Y HA -0.044 4.523 4.550 0.029 0.000 0.290 434 Y C 2.545 178.458 175.900 0.022 0.000 1.137 434 Y CA 2.019 60.127 58.100 0.014 0.000 1.163 434 Y CB -0.662 37.803 38.460 0.010 0.000 0.988 434 Y HN 1.001 nan 8.280 nan 0.000 0.518 435 E N 0.332 120.532 120.200 -0.001 0.000 2.049 435 E HA -0.342 4.026 4.350 0.030 0.000 0.198 435 E C 2.292 178.838 176.600 -0.089 0.000 1.007 435 E CA 1.949 58.296 56.400 -0.088 0.000 0.809 435 E CB -0.281 29.401 29.700 -0.029 0.000 0.749 435 E HN 0.463 nan 8.360 nan 0.000 0.450 436 K N -0.373 120.011 120.400 -0.027 0.000 2.097 436 K HA -0.122 4.216 4.320 0.030 0.000 0.206 436 K C 2.110 178.726 176.600 0.027 0.000 1.049 436 K CA 1.882 58.167 56.287 -0.004 0.000 0.933 436 K CB -0.145 32.364 32.500 0.014 0.000 0.717 436 K HN 0.086 nan 8.250 nan 0.000 0.442 437 T N 1.403 115.977 114.554 0.032 0.000 2.684 437 T HA -0.122 4.246 4.350 0.030 0.000 0.267 437 T C 1.763 176.528 174.700 0.109 0.000 1.036 437 T CA 1.692 63.866 62.100 0.123 0.000 1.148 437 T CB -0.168 68.765 68.868 0.109 0.000 0.863 437 T HN 0.204 nan 8.240 nan 0.000 0.436 438 I N 0.826 121.319 120.570 -0.127 0.000 2.252 438 I HA -0.140 4.048 4.170 0.030 0.000 0.245 438 I C 2.615 178.730 176.117 -0.004 0.000 1.102 438 I CA 1.337 62.529 61.300 -0.179 0.000 1.385 438 I CB -0.457 37.311 38.000 -0.386 0.000 1.064 438 I HN 0.322 nan 8.210 nan 0.000 0.414 439 E N 0.634 120.797 120.200 -0.061 0.000 2.110 439 E HA -0.175 4.193 4.350 0.030 0.000 0.193 439 E C 2.346 178.964 176.600 0.029 0.000 0.988 439 E CA 1.551 57.919 56.400 -0.053 0.000 0.804 439 E CB -0.072 29.584 29.700 -0.073 0.000 0.745 439 E HN 0.380 nan 8.360 nan 0.000 0.458 440 S N 0.991 116.728 115.700 0.061 0.000 2.383 440 S HA -0.122 4.365 4.470 0.030 0.000 0.227 440 S C 1.903 176.412 174.600 -0.152 0.000 1.026 440 S CA 0.542 58.783 58.200 0.070 0.000 0.981 440 S CB -0.166 63.198 63.200 0.273 0.000 0.818 440 S HN 0.148 nan 8.310 nan 0.000 0.472 441 L N 1.177 122.241 121.223 -0.265 0.000 2.012 441 L HA -0.024 4.334 4.340 0.030 0.000 0.210 441 L C 1.816 178.481 176.870 -0.343 0.000 1.073 441 L CA 1.802 56.271 54.840 -0.618 0.000 0.748 441 L CB -0.868 40.940 42.059 -0.419 0.000 0.891 441 L HN 0.243 nan 8.230 nan 0.000 0.431 442 F N -0.138 119.659 119.950 -0.255 0.000 2.161 442 F HA -0.224 4.322 4.527 0.030 0.000 0.300 442 F C 2.334 178.044 175.800 -0.149 0.000 1.089 442 F CA 1.214 59.111 58.000 -0.172 0.000 1.282 442 F CB -0.382 38.540 39.000 -0.131 0.000 1.010 442 F HN 0.031 nan 8.300 nan 0.000 0.485 443 K N 0.317 120.735 120.400 0.030 0.000 2.097 443 K HA -0.116 4.222 4.320 0.030 0.000 0.206 443 K C 2.204 178.760 176.600 -0.072 0.000 1.049 443 K CA 1.585 57.862 56.287 -0.016 0.000 0.933 443 K CB -1.172 31.321 32.500 -0.012 0.000 0.717 443 K HN 0.370 nan 8.250 nan 0.000 0.442 444 V N -0.546 119.272 119.914 -0.160 0.000 3.041 444 V HA -0.045 4.093 4.120 0.030 0.000 0.260 444 V C 1.830 177.838 176.094 -0.144 0.000 1.105 444 V CA 1.267 63.467 62.300 -0.168 0.000 1.125 444 V CB -0.615 31.047 31.823 -0.267 0.000 0.730 444 V HN 0.055 nan 8.190 nan 0.000 0.479 445 V N -2.321 117.497 119.914 -0.160 0.000 3.621 445 V HA 0.707 4.845 4.120 0.030 0.000 0.285 445 V C 1.289 177.335 176.094 -0.080 0.000 1.346 445 V CA -0.083 62.138 62.300 -0.130 0.000 1.104 445 V CB -0.825 30.887 31.823 -0.185 0.000 0.913 445 V HN 0.591 nan 8.190 nan 0.000 0.432 446 A N 0.000 122.787 122.820 -0.054 0.000 2.254 446 A HA 0.000 4.338 4.320 0.030 0.000 0.244 446 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 446 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 446 A HN 0.000 nan 8.150 nan 0.000 0.486