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 3nmv_1_B DATA FIRST_RESID 109 DATA SEQUENCE CVPLYGVTSI CGRRPEMEDS VSTIPRFLQX XXXXXXXXXX XNGFNPHLSA DATA SEQUENCE HFFGVYDGHG GSQVANYCRE RMHLALTEEI VKEKPEFCDG DTWQEKWKKA DATA SEQUENCE LFNSFMRVDS EIETVAHAPE TVGSTSVVAV VFPTHIFVAN CGDSRAVLCR DATA SEQUENCE GKTPLALSVD HKPDRDDEAA RIEAAGGKVI RWNGARVFGV LAMSRSIGDR DATA SEQUENCE YLKPSVIPDP EVTSVRRVKE DDCLILASDG LWDVMTNEEV CDLARKRILL DATA SEQUENCE WHKKNXXXXX XXXXXXXXXE GKDPAAMSAA EYLSKMALQK GSKDNISVVV DATA SEQUENCE VDLKGI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 109 C HA 0.000 nan 4.460 nan 0.000 0.325 109 C C 0.000 175.110 174.990 0.199 0.000 1.270 109 C CA 0.000 59.089 59.018 0.119 0.000 1.963 109 C CB 0.000 27.792 27.740 0.086 0.000 2.134 110 V N 3.567 123.586 119.914 0.174 0.000 2.617 110 V HA 0.486 4.593 4.120 -0.021 0.000 0.298 110 V C -2.066 174.125 176.094 0.162 0.000 1.048 110 V CA -0.682 61.718 62.300 0.166 0.000 0.964 110 V CB 1.759 33.637 31.823 0.092 0.000 1.004 110 V HN 0.691 nan 8.190 nan 0.000 0.466 111 P HA 0.322 nan 4.420 nan 0.000 0.274 111 P C -0.988 176.378 177.300 0.111 0.000 1.470 111 P CA -0.026 63.038 63.100 -0.059 0.000 1.001 111 P CB 0.196 31.653 31.700 -0.405 0.000 1.332 112 L N 6.074 127.370 121.223 0.121 0.000 2.297 112 L HA 0.413 4.740 4.340 -0.021 0.000 0.277 112 L C -0.176 176.740 176.870 0.077 0.000 1.040 112 L CA -0.938 53.929 54.840 0.045 0.000 0.867 112 L CB 0.043 42.110 42.059 0.014 0.000 1.244 112 L HN 0.388 nan 8.230 nan 0.000 0.433 113 Y N 0.939 121.207 120.300 -0.053 0.000 2.615 113 Y HA 0.934 5.471 4.550 -0.021 0.000 0.341 113 Y C -0.318 175.538 175.900 -0.073 0.000 1.089 113 Y CA -1.294 56.756 58.100 -0.083 0.000 1.049 113 Y CB 1.844 40.283 38.460 -0.035 0.000 1.296 113 Y HN 0.292 nan 8.280 nan 0.000 0.470 114 G N 0.548 109.346 108.800 -0.005 0.000 2.620 114 G HA2 0.627 4.575 3.960 -0.021 0.000 0.301 114 G HA3 0.627 4.575 3.960 -0.021 0.000 0.301 114 G C -2.301 172.646 174.900 0.079 0.000 1.347 114 G CA -1.132 43.928 45.100 -0.067 0.000 0.971 114 G HN 0.725 nan 8.290 nan 0.000 0.488 115 V N 0.571 120.526 119.914 0.069 0.000 2.760 115 V HA 0.741 4.848 4.120 -0.021 0.000 0.309 115 V C -0.296 175.819 176.094 0.036 0.000 1.077 115 V CA -0.642 61.713 62.300 0.091 0.000 0.910 115 V CB 2.229 34.151 31.823 0.164 0.000 1.008 115 V HN 0.854 nan 8.190 nan 0.000 0.424 116 T N 2.391 116.955 114.554 0.017 0.000 2.861 116 T HA 0.603 4.940 4.350 -0.021 0.000 0.287 116 T C -0.663 174.040 174.700 0.006 0.000 1.003 116 T CA -0.592 61.511 62.100 0.005 0.000 0.977 116 T CB 1.681 70.540 68.868 -0.014 0.000 0.996 116 T HN 0.618 nan 8.240 nan 0.000 0.448 117 S N 3.454 119.161 115.700 0.012 0.000 2.673 117 S HA 0.586 5.043 4.470 -0.021 0.000 0.256 117 S C -0.852 173.756 174.600 0.014 0.000 1.141 117 S CA -0.790 57.420 58.200 0.016 0.000 1.109 117 S CB -0.091 63.130 63.200 0.035 0.000 1.101 117 S HN 0.677 nan 8.310 nan 0.000 0.471 118 I N 2.027 122.599 120.570 0.004 0.000 2.785 118 I HA 0.547 4.705 4.170 -0.021 0.000 0.302 118 I C 1.289 177.410 176.117 0.006 0.000 1.069 118 I CA -0.875 60.427 61.300 0.004 0.000 1.045 118 I CB 0.817 38.814 38.000 -0.006 0.000 1.236 118 I HN 0.578 nan 8.210 nan 0.000 0.429 119 C N 3.858 123.164 119.300 0.009 0.000 2.432 119 C HA 0.095 4.542 4.460 -0.021 0.000 0.277 119 C C 1.686 176.680 174.990 0.006 0.000 1.249 119 C CA 1.574 60.599 59.018 0.011 0.000 1.725 119 C CB -1.666 26.081 27.740 0.012 0.000 2.028 119 C HN 1.254 nan 8.230 nan 0.000 0.477 120 G N 0.726 109.526 108.800 -0.001 0.000 2.261 120 G HA2 -0.253 3.695 3.960 -0.021 0.000 0.220 120 G HA3 -0.253 3.695 3.960 -0.021 0.000 0.220 120 G C 0.422 175.321 174.900 -0.002 0.000 0.572 120 G CA 0.768 45.864 45.100 -0.007 0.000 1.011 120 G HN 0.838 nan 8.290 nan 0.000 0.328 121 R N -1.395 119.105 120.500 -0.000 0.000 4.000 121 R HA -0.184 4.144 4.340 -0.021 0.000 0.362 121 R C 0.963 177.268 176.300 0.009 0.000 1.183 121 R CA 1.797 57.899 56.100 0.003 0.000 1.011 121 R CB -0.731 29.569 30.300 0.000 0.000 1.501 121 R HN 0.640 nan 8.270 nan 0.000 0.553 122 R N 0.322 120.830 120.500 0.012 0.000 2.664 122 R HA 0.245 4.572 4.340 -0.021 0.000 0.286 122 R C -1.442 174.868 176.300 0.017 0.000 0.967 122 R CA -1.818 54.293 56.100 0.018 0.000 0.933 122 R CB 0.898 31.212 30.300 0.023 0.000 1.146 122 R HN -0.116 nan 8.270 nan 0.000 0.468 123 P HA 0.002 nan 4.420 nan 0.000 0.229 123 P C -0.625 176.686 177.300 0.018 0.000 1.160 123 P CA 0.934 64.044 63.100 0.017 0.000 0.777 123 P CB 0.798 32.508 31.700 0.017 0.000 0.814 124 E N -1.197 119.016 120.200 0.022 0.000 2.390 124 E HA 0.453 4.790 4.350 -0.021 0.000 0.277 124 E C -1.164 175.453 176.600 0.028 0.000 0.939 124 E CA -1.022 55.392 56.400 0.023 0.000 0.769 124 E CB 1.493 31.208 29.700 0.025 0.000 1.251 124 E HN -0.219 nan 8.360 nan 0.000 0.450 125 M N 2.247 121.864 119.600 0.028 0.000 2.063 125 M HA 0.211 4.678 4.480 -0.021 0.000 0.348 125 M C -0.511 175.813 176.300 0.039 0.000 1.180 125 M CA 0.442 55.762 55.300 0.033 0.000 1.059 125 M CB 0.371 32.989 32.600 0.030 0.000 1.544 125 M HN 0.538 nan 8.290 nan 0.000 0.447 126 E N 1.447 121.675 120.200 0.047 0.000 2.583 126 E HA 0.142 4.479 4.350 -0.021 0.000 0.213 126 E C -0.724 175.917 176.600 0.068 0.000 0.989 126 E CA -0.158 56.273 56.400 0.052 0.000 0.991 126 E CB 0.607 30.338 29.700 0.053 0.000 1.040 126 E HN 0.640 nan 8.360 nan 0.000 0.481 127 D N 0.793 121.235 120.400 0.071 0.000 2.304 127 D HA 0.292 4.919 4.640 -0.021 0.000 0.247 127 D C -0.502 175.859 176.300 0.101 0.000 1.089 127 D CA 0.261 54.314 54.000 0.088 0.000 0.910 127 D CB 1.529 42.370 40.800 0.068 0.000 1.199 127 D HN -0.199 nan 8.370 nan 0.000 0.426 128 S N 0.152 115.943 115.700 0.153 0.000 2.548 128 S HA 0.688 5.145 4.470 -0.021 0.000 0.286 128 S C -0.890 173.847 174.600 0.228 0.000 1.098 128 S CA -0.691 57.625 58.200 0.193 0.000 0.930 128 S CB 1.815 65.157 63.200 0.237 0.000 1.070 128 S HN 0.149 nan 8.310 nan 0.000 0.480 129 V N 1.502 121.529 119.914 0.189 0.000 2.962 129 V HA 0.764 4.872 4.120 -0.021 0.000 0.313 129 V C -0.486 175.721 176.094 0.188 0.000 1.099 129 V CA -0.572 61.810 62.300 0.136 0.000 0.971 129 V CB 2.311 34.186 31.823 0.086 0.000 1.028 129 V HN 0.772 nan 8.190 nan 0.000 0.430 130 S N 1.186 116.993 115.700 0.177 0.000 2.672 130 S HA 0.628 5.086 4.470 -0.021 0.000 0.291 130 S C -0.686 173.964 174.600 0.084 0.000 1.145 130 S CA -0.299 58.007 58.200 0.177 0.000 1.013 130 S CB 1.395 64.835 63.200 0.400 0.000 1.017 130 S HN 0.801 nan 8.310 nan 0.000 0.487 131 T N 4.966 119.503 114.554 -0.028 0.000 2.991 131 T HA 0.475 4.813 4.350 -0.021 0.000 0.347 131 T C -0.873 173.627 174.700 -0.334 0.000 1.122 131 T CA -0.192 61.785 62.100 -0.206 0.000 1.062 131 T CB -0.062 68.723 68.868 -0.138 0.000 1.043 131 T HN 0.449 nan 8.240 nan 0.000 0.491 132 I N 6.002 126.309 120.570 -0.440 0.000 2.464 132 I HA 0.311 4.469 4.170 -0.021 0.000 0.277 132 I C -2.263 173.709 176.117 -0.241 0.000 1.040 132 I CA -2.271 58.846 61.300 -0.305 0.000 1.153 132 I CB 1.543 39.332 38.000 -0.351 0.000 1.274 132 I HN 0.250 nan 8.210 nan 0.000 0.469 133 P HA 0.160 nan 4.420 nan 0.000 0.271 133 P C -0.246 177.155 177.300 0.168 0.000 1.216 133 P CA -0.245 62.809 63.100 -0.076 0.000 0.771 133 P CB 0.587 32.201 31.700 -0.142 0.000 0.864 134 R N 1.284 122.026 120.500 0.403 0.000 3.336 134 R HA -0.202 4.126 4.340 -0.021 0.000 0.260 134 R C 0.922 177.283 176.300 0.101 0.000 1.032 134 R CA 0.473 56.690 56.100 0.195 0.000 0.693 134 R CB -2.642 27.751 30.300 0.154 0.000 1.134 134 R HN 0.592 nan 8.270 nan 0.000 0.433 135 F N -2.486 117.468 119.950 0.007 0.000 2.407 135 F HA -0.003 4.512 4.527 -0.021 0.000 0.299 135 F C 1.478 177.288 175.800 0.016 0.000 1.097 135 F CA 0.381 58.366 58.000 -0.024 0.000 1.422 135 F CB -0.024 38.941 39.000 -0.058 0.000 1.067 135 F HN 0.116 nan 8.300 nan 0.000 0.539 136 L N 0.847 121.631 121.223 -0.730 0.000 2.395 136 L HA 0.111 4.438 4.340 -0.021 0.000 0.218 136 L C 1.384 178.137 176.870 -0.196 0.000 1.130 136 L CA 0.682 55.163 54.840 -0.598 0.000 0.826 136 L CB -1.085 40.597 42.059 -0.628 0.000 0.941 136 L HN 0.280 nan 8.230 nan 0.000 0.451 151 G N 0.438 109.163 108.800 -0.125 0.000 2.212 151 G HA2 -0.314 3.633 3.960 -0.021 0.000 0.255 151 G HA3 -0.314 3.633 3.960 -0.021 0.000 0.255 151 G C 0.384 175.108 174.900 -0.293 0.000 1.062 151 G CA 0.270 45.267 45.100 -0.172 0.000 0.815 151 G HN 0.336 nan 8.290 nan 0.000 0.497 152 F N -0.031 119.917 119.950 -0.002 0.000 2.446 152 F HA 0.265 4.779 4.527 -0.021 0.000 0.292 152 F C 1.546 177.322 175.800 -0.040 0.000 1.096 152 F CA 0.386 58.370 58.000 -0.026 0.000 1.438 152 F CB 0.179 39.161 39.000 -0.030 0.000 1.107 152 F HN 0.273 nan 8.300 nan 0.000 0.546 153 N N 2.378 121.174 118.700 0.160 0.000 2.437 153 N HA 0.136 4.864 4.740 -0.021 0.000 0.243 153 N C -1.775 173.804 175.510 0.114 0.000 1.041 153 N CA -2.275 50.824 53.050 0.082 0.000 0.940 153 N CB 0.993 39.525 38.487 0.074 0.000 1.133 153 N HN -0.085 nan 8.380 nan 0.000 0.506 154 P HA -0.072 nan 4.420 nan 0.000 0.221 154 P C 0.626 178.256 177.300 0.549 0.000 1.150 154 P CA 1.044 64.312 63.100 0.280 0.000 0.800 154 P CB 0.318 32.116 31.700 0.164 0.000 0.787 155 H N -0.114 119.180 119.070 0.374 0.000 2.456 155 H HA 0.019 4.562 4.556 -0.021 0.000 0.296 155 H C 1.943 177.332 175.328 0.102 0.000 1.079 155 H CA 0.742 57.006 56.048 0.361 0.000 1.322 155 H CB -1.073 28.881 29.762 0.320 0.000 1.388 155 H HN 0.136 nan 8.280 nan 0.000 0.538 156 L N -0.738 120.608 121.223 0.205 0.000 2.465 156 L HA -0.022 4.305 4.340 -0.021 0.000 0.224 156 L C 1.246 178.138 176.870 0.036 0.000 1.145 156 L CA 0.728 55.623 54.840 0.091 0.000 0.834 156 L CB 0.084 42.199 42.059 0.093 0.000 0.944 156 L HN 0.056 nan 8.230 nan 0.000 0.451 157 S N -0.232 115.474 115.700 0.010 0.000 2.568 157 S HA 0.307 4.765 4.470 -0.021 0.000 0.232 157 S C 0.779 175.090 174.600 -0.481 0.000 0.975 157 S CA -0.342 57.781 58.200 -0.127 0.000 0.949 157 S CB 0.338 63.521 63.200 -0.027 0.000 0.829 157 S HN 0.280 nan 8.310 nan 0.000 0.479 158 A N 2.042 124.586 122.820 -0.460 0.000 2.404 158 A HA 0.432 4.740 4.320 -0.021 0.000 0.273 158 A C -0.356 177.090 177.584 -0.231 0.000 1.144 158 A CA -0.025 51.594 52.037 -0.697 0.000 0.806 158 A CB -0.152 18.395 19.000 -0.755 0.000 1.080 158 A HN 0.604 nan 8.150 nan 0.000 0.509 159 H N 0.681 119.724 119.070 -0.044 0.000 2.472 159 H HA 0.513 5.056 4.556 -0.021 0.000 0.338 159 H C -1.181 173.964 175.328 -0.305 0.000 1.133 159 H CA -0.456 55.533 56.048 -0.098 0.000 1.216 159 H CB 1.842 31.542 29.762 -0.104 0.000 1.497 159 H HN 0.674 nan 8.280 nan 0.000 0.500 160 F N 3.388 122.952 119.950 -0.645 0.000 2.458 160 F HA 0.462 4.976 4.527 -0.022 0.000 0.336 160 F C -1.614 173.562 175.800 -1.040 0.000 1.114 160 F CA -0.740 56.772 58.000 -0.813 0.000 0.987 160 F CB 0.579 38.955 39.000 -1.041 0.000 1.130 160 F HN 0.388 nan 8.300 nan 0.000 0.458 161 F N 3.642 123.241 119.950 -0.584 0.000 2.561 161 F HA 0.685 5.199 4.527 -0.022 0.000 0.313 161 F C 0.164 175.647 175.800 -0.528 0.000 1.126 161 F CA -1.009 56.770 58.000 -0.369 0.000 0.918 161 F CB 2.223 41.061 39.000 -0.268 0.000 1.199 161 F HN 0.619 nan 8.300 nan 0.000 0.444 162 G N 1.460 110.175 108.800 -0.141 0.000 2.682 162 G HA2 0.652 4.600 3.960 -0.021 0.000 0.300 162 G HA3 0.652 4.600 3.960 -0.021 0.000 0.300 162 G C -2.195 172.396 174.900 -0.515 0.000 1.391 162 G CA -0.857 44.036 45.100 -0.346 0.000 0.990 162 G HN 0.487 nan 8.290 nan 0.000 0.501 163 V N 1.802 121.294 119.914 -0.704 0.000 2.531 163 V HA 0.522 4.629 4.120 -0.021 0.000 0.301 163 V C -1.424 174.293 176.094 -0.628 0.000 1.034 163 V CA -0.800 61.193 62.300 -0.512 0.000 0.865 163 V CB 1.395 33.130 31.823 -0.147 0.000 0.995 163 V HN 0.678 nan 8.190 nan 0.000 0.424 164 Y N 1.975 122.319 120.300 0.073 0.000 2.332 164 Y HA 0.511 5.049 4.550 -0.021 0.000 0.326 164 Y C -0.169 175.768 175.900 0.062 0.000 0.978 164 Y CA -1.199 56.935 58.100 0.057 0.000 1.205 164 Y CB 1.460 39.937 38.460 0.028 0.000 1.131 164 Y HN 0.582 nan 8.280 nan 0.000 0.462 165 D N 2.849 123.364 120.400 0.192 0.000 2.443 165 D HA 0.325 4.953 4.640 -0.021 0.000 0.221 165 D C 0.255 176.644 176.300 0.148 0.000 1.097 165 D CA -0.076 54.020 54.000 0.159 0.000 0.865 165 D CB 0.844 41.741 40.800 0.163 0.000 1.034 165 D HN 0.779 nan 8.370 nan 0.000 0.511 166 G N 2.792 111.647 108.800 0.090 0.000 2.507 166 G HA2 0.465 4.413 3.960 -0.021 0.000 0.271 166 G HA3 0.465 4.413 3.960 -0.021 0.000 0.271 166 G C -0.358 174.552 174.900 0.016 0.000 1.189 166 G CA -0.491 44.594 45.100 -0.025 0.000 0.859 166 G HN 0.695 nan 8.290 nan 0.000 0.542 167 H N -1.527 117.587 119.070 0.074 0.000 2.961 167 H HA 0.512 5.054 4.556 -0.022 0.000 0.371 167 H C 0.684 176.050 175.328 0.063 0.000 1.190 167 H CA -0.601 55.489 56.048 0.070 0.000 1.138 167 H CB 1.368 31.178 29.762 0.080 0.000 1.816 167 H HN 1.417 nan 8.280 nan 0.000 0.551 168 G N 0.143 109.053 108.800 0.184 0.000 2.184 168 G HA2 0.055 4.002 3.960 -0.021 0.000 0.264 168 G HA3 0.055 4.002 3.960 -0.021 0.000 0.264 168 G C 0.587 175.511 174.900 0.040 0.000 0.975 168 G CA 0.498 45.663 45.100 0.107 0.000 0.642 168 G HN 1.861 nan 8.290 nan 0.000 0.536 169 G N -2.243 106.573 108.800 0.027 0.000 2.359 169 G HA2 0.515 4.462 3.960 -0.021 0.000 0.314 169 G HA3 0.515 4.462 3.960 -0.021 0.000 0.314 169 G C 0.438 175.335 174.900 -0.004 0.000 1.364 169 G CA 0.778 45.883 45.100 0.008 0.000 0.978 169 G HN 1.763 nan 8.290 nan 0.000 0.615 170 S N -1.211 114.490 115.700 0.001 0.000 2.557 170 S HA 0.152 4.610 4.470 -0.021 0.000 0.223 170 S C 1.612 176.210 174.600 -0.003 0.000 0.969 170 S CA 0.880 59.083 58.200 0.004 0.000 0.927 170 S CB 0.647 63.858 63.200 0.019 0.000 0.806 170 S HN 0.553 nan 8.310 nan 0.000 0.489 171 Q N 1.350 121.141 119.800 -0.015 0.000 2.079 171 Q HA 0.063 4.390 4.340 -0.021 0.000 0.200 171 Q C 2.116 178.109 176.000 -0.012 0.000 0.974 171 Q CA 1.724 57.518 55.803 -0.014 0.000 0.840 171 Q CB -0.476 28.242 28.738 -0.033 0.000 0.898 171 Q HN 0.493 nan 8.270 nan 0.000 0.430 172 V N 0.403 120.291 119.914 -0.043 0.000 2.407 172 V HA -0.169 3.938 4.120 -0.021 0.000 0.245 172 V C 2.119 178.188 176.094 -0.041 0.000 1.041 172 V CA 1.490 63.762 62.300 -0.047 0.000 1.040 172 V CB -1.013 30.755 31.823 -0.091 0.000 0.671 172 V HN 0.403 nan 8.190 nan 0.000 0.455 173 A N 0.778 123.575 122.820 -0.038 0.000 1.908 173 A HA -0.245 4.062 4.320 -0.021 0.000 0.218 173 A C 2.048 179.605 177.584 -0.045 0.000 1.181 173 A CA 2.216 54.248 52.037 -0.008 0.000 0.627 173 A CB -0.657 18.381 19.000 0.063 0.000 0.818 173 A HN 0.590 nan 8.150 nan 0.000 0.445 174 N N -1.679 117.017 118.700 -0.007 0.000 2.216 174 N HA -0.125 4.602 4.740 -0.021 0.000 0.183 174 N C 1.523 177.013 175.510 -0.032 0.000 1.017 174 N CA 1.436 54.482 53.050 -0.006 0.000 0.861 174 N CB -0.602 37.899 38.487 0.023 0.000 0.986 174 N HN 0.649 nan 8.380 nan 0.000 0.428 175 Y N 1.356 121.566 120.300 -0.149 0.000 2.181 175 Y HA -0.202 4.337 4.550 -0.020 0.000 0.288 175 Y C 2.361 178.097 175.900 -0.273 0.000 1.146 175 Y CA 1.047 59.041 58.100 -0.176 0.000 1.164 175 Y CB -0.434 37.929 38.460 -0.160 0.000 0.982 175 Y HN 0.043 nan 8.280 nan 0.000 0.515 176 C N 0.152 119.242 119.300 -0.350 0.000 2.429 176 C HA -0.172 4.275 4.460 -0.021 0.000 0.277 176 C C 2.791 177.310 174.990 -0.786 0.000 1.262 176 C CA 1.437 60.011 59.018 -0.740 0.000 1.733 176 C CB -1.306 25.715 27.740 -1.199 0.000 2.010 176 C HN 0.570 nan 8.230 nan 0.000 0.483 177 R N 1.028 121.190 120.500 -0.565 0.000 2.117 177 R HA -0.197 4.130 4.340 -0.021 0.000 0.243 177 R C 1.671 177.920 176.300 -0.084 0.000 1.143 177 R CA 1.971 57.987 56.100 -0.140 0.000 0.968 177 R CB -0.171 30.144 30.300 0.025 0.000 0.863 177 R HN 0.475 nan 8.270 nan 0.000 0.444 178 E N -1.069 118.994 120.200 -0.227 0.000 2.318 178 E HA -0.038 4.300 4.350 -0.021 0.000 0.193 178 E C 1.584 177.920 176.600 -0.440 0.000 0.998 178 E CA 0.612 56.876 56.400 -0.228 0.000 0.859 178 E CB 0.354 29.930 29.700 -0.207 0.000 0.812 178 E HN 0.140 nan 8.360 nan 0.000 0.492 179 R N -0.902 119.227 120.500 -0.617 0.000 2.310 179 R HA 0.249 4.576 4.340 -0.021 0.000 0.199 179 R C 1.720 177.656 176.300 -0.607 0.000 0.891 179 R CA 0.440 56.120 56.100 -0.700 0.000 1.060 179 R CB -0.239 29.471 30.300 -0.984 0.000 1.188 179 R HN 0.085 nan 8.270 nan 0.000 0.607 180 M N 0.649 119.963 119.600 -0.478 0.000 2.080 180 M HA -0.155 4.312 4.480 -0.021 0.000 0.260 180 M C 1.599 177.724 176.300 -0.292 0.000 1.068 180 M CA 2.371 57.507 55.300 -0.273 0.000 1.109 180 M CB -0.382 32.171 32.600 -0.080 0.000 1.342 180 M HN 0.477 nan 8.290 nan 0.000 0.405 181 H N -1.996 116.711 119.070 -0.606 0.000 2.495 181 H HA 0.067 4.610 4.556 -0.021 0.000 0.287 181 H C 1.611 176.754 175.328 -0.308 0.000 1.033 181 H CA 1.428 56.930 56.048 -0.910 0.000 1.307 181 H CB -0.684 28.132 29.762 -1.575 0.000 1.401 181 H HN 0.442 nan 8.280 nan 0.000 0.555 182 L N 0.142 120.965 121.223 -0.666 0.000 2.162 182 L HA 0.160 4.488 4.340 -0.021 0.000 0.205 182 L C 2.805 179.553 176.870 -0.203 0.000 1.086 182 L CA 0.608 55.224 54.840 -0.374 0.000 0.778 182 L CB -0.411 41.381 42.059 -0.445 0.000 0.928 182 L HN 0.494 nan 8.230 nan 0.000 0.446 183 A N 0.273 122.964 122.820 -0.215 0.000 1.933 183 A HA -0.209 4.098 4.320 -0.021 0.000 0.218 183 A C 2.196 179.760 177.584 -0.033 0.000 1.175 183 A CA 1.471 53.443 52.037 -0.108 0.000 0.628 183 A CB -0.584 18.357 19.000 -0.098 0.000 0.814 183 A HN 0.299 nan 8.150 nan 0.000 0.444 184 L N -0.068 121.160 121.223 0.008 0.000 2.017 184 L HA -0.119 4.208 4.340 -0.021 0.000 0.208 184 L C 2.455 179.377 176.870 0.088 0.000 1.073 184 L CA 2.856 57.758 54.840 0.103 0.000 0.745 184 L CB -1.255 40.951 42.059 0.245 0.000 0.894 184 L HN 0.380 nan 8.230 nan 0.000 0.432 185 T N -0.400 114.235 114.554 0.134 0.000 2.699 185 T HA -0.246 4.091 4.350 -0.021 0.000 0.268 185 T C 1.696 176.383 174.700 -0.022 0.000 1.036 185 T CA 1.949 64.085 62.100 0.059 0.000 1.147 185 T CB -0.299 68.600 68.868 0.052 0.000 0.862 185 T HN 0.473 nan 8.240 nan 0.000 0.446 186 E N 0.496 120.678 120.200 -0.029 0.000 2.077 186 E HA -0.134 4.203 4.350 -0.021 0.000 0.193 186 E C 2.509 179.081 176.600 -0.047 0.000 0.989 186 E CA 0.894 57.271 56.400 -0.037 0.000 0.800 186 E CB -0.038 29.640 29.700 -0.037 0.000 0.746 186 E HN 0.379 nan 8.360 nan 0.000 0.452 187 E N 0.478 120.644 120.200 -0.055 0.000 2.110 187 E HA -0.164 4.174 4.350 -0.021 0.000 0.193 187 E C 2.087 178.597 176.600 -0.150 0.000 0.988 187 E CA 0.675 57.027 56.400 -0.079 0.000 0.804 187 E CB -0.071 29.590 29.700 -0.065 0.000 0.745 187 E HN 0.292 nan 8.360 nan 0.000 0.458 188 I N 0.618 121.060 120.570 -0.214 0.000 2.202 188 I HA -0.185 3.972 4.170 -0.021 0.000 0.242 188 I C 2.495 178.536 176.117 -0.126 0.000 1.091 188 I CA 0.669 61.783 61.300 -0.310 0.000 1.368 188 I CB -1.191 36.547 38.000 -0.436 0.000 1.058 188 I HN -0.063 nan 8.210 nan 0.000 0.410 189 V N 1.348 121.224 119.914 -0.062 0.000 2.324 189 V HA -0.323 3.784 4.120 -0.021 0.000 0.250 189 V C 2.560 178.652 176.094 -0.002 0.000 1.060 189 V CA 1.887 64.184 62.300 -0.005 0.000 1.042 189 V CB -0.744 31.078 31.823 -0.003 0.000 0.650 189 V HN 0.421 nan 8.190 nan 0.000 0.450 190 K N -0.599 119.784 120.400 -0.028 0.000 2.026 190 K HA -0.149 4.159 4.320 -0.021 0.000 0.208 190 K C 2.173 178.761 176.600 -0.020 0.000 1.048 190 K CA 1.353 57.627 56.287 -0.022 0.000 0.929 190 K CB -0.180 32.303 32.500 -0.029 0.000 0.713 190 K HN 0.415 nan 8.250 nan 0.000 0.439 191 E N 0.867 121.037 120.200 -0.050 0.000 2.216 191 E HA -0.049 4.289 4.350 -0.021 0.000 0.192 191 E C -0.125 176.486 176.600 0.019 0.000 0.988 191 E CA 0.364 56.735 56.400 -0.048 0.000 0.834 191 E CB 0.105 29.726 29.700 -0.131 0.000 0.772 191 E HN 0.169 nan 8.360 nan 0.000 0.479 192 K N 0.306 120.742 120.400 0.061 0.000 3.451 192 K HA -0.152 4.156 4.320 -0.021 0.000 0.273 192 K C -1.935 174.815 176.600 0.250 0.000 0.944 192 K CA 0.336 56.753 56.287 0.217 0.000 0.734 192 K CB -0.759 31.917 32.500 0.294 0.000 1.437 192 K HN 0.189 nan 8.250 nan 0.000 0.454 193 P HA -0.247 nan 4.420 nan 0.000 0.218 193 P C 1.166 178.726 177.300 0.433 0.000 1.149 193 P CA 1.418 64.670 63.100 0.254 0.000 0.817 193 P CB 0.058 31.791 31.700 0.054 0.000 0.785 194 E N 0.107 120.450 120.200 0.239 0.000 2.396 194 E HA -0.174 4.163 4.350 -0.021 0.000 0.200 194 E C 0.759 177.159 176.600 -0.334 0.000 1.023 194 E CA 0.930 57.243 56.400 -0.145 0.000 0.857 194 E CB -1.138 28.239 29.700 -0.538 0.000 0.775 194 E HN 0.335 nan 8.360 nan 0.000 0.525 195 F N 0.718 120.720 119.950 0.087 0.000 2.668 195 F HA 0.224 4.738 4.527 -0.021 0.000 0.297 195 F C 0.516 176.354 175.800 0.063 0.000 1.124 195 F CA -0.584 57.447 58.000 0.050 0.000 1.353 195 F CB 0.412 39.434 39.000 0.037 0.000 0.992 195 F HN -0.050 nan 8.300 nan 0.000 0.524 196 C N 0.110 119.530 119.300 0.200 0.000 2.771 196 C HA 0.221 4.668 4.460 -0.021 0.000 0.333 196 C C 1.386 176.446 174.990 0.117 0.000 1.267 196 C CA -0.729 58.398 59.018 0.181 0.000 1.721 196 C CB 1.497 29.378 27.740 0.236 0.000 2.222 196 C HN 0.539 nan 8.230 nan 0.000 0.485 197 D N -0.497 119.966 120.400 0.104 0.000 2.371 197 D HA 0.258 4.885 4.640 -0.021 0.000 0.221 197 D C 1.233 177.563 176.300 0.050 0.000 0.986 197 D CA 1.359 55.395 54.000 0.059 0.000 0.899 197 D CB -0.004 40.829 40.800 0.056 0.000 0.902 197 D HN 1.069 nan 8.370 nan 0.000 0.530 198 G N 0.387 109.256 108.800 0.115 0.000 2.981 198 G HA2 -0.275 3.673 3.960 -0.021 0.000 0.198 198 G HA3 -0.275 3.673 3.960 -0.021 0.000 0.198 198 G C 0.868 175.896 174.900 0.213 0.000 1.806 198 G CA 0.196 45.342 45.100 0.077 0.000 1.374 198 G HN 0.227 nan 8.290 nan 0.000 0.555 199 D N 1.051 121.547 120.400 0.160 0.000 2.144 199 D HA 0.034 4.661 4.640 -0.021 0.000 0.200 199 D C 2.545 178.961 176.300 0.193 0.000 0.978 199 D CA 1.897 56.000 54.000 0.171 0.000 0.833 199 D CB -0.490 40.379 40.800 0.114 0.000 0.961 199 D HN 0.440 nan 8.370 nan 0.000 0.470 200 T N -0.223 114.440 114.554 0.182 0.000 2.867 200 T HA -0.146 4.191 4.350 -0.021 0.000 0.268 200 T C 1.601 176.451 174.700 0.250 0.000 1.057 200 T CA 0.795 63.001 62.100 0.177 0.000 1.136 200 T CB -0.313 68.639 68.868 0.141 0.000 0.874 200 T HN 0.347 nan 8.240 nan 0.000 0.466 201 W N 1.694 123.053 121.300 0.099 0.000 2.381 201 W HA -0.077 4.571 4.660 -0.020 0.000 0.301 201 W C 2.411 179.071 176.519 0.235 0.000 1.205 201 W CA 0.927 58.366 57.345 0.158 0.000 1.285 201 W CB -0.219 29.314 29.460 0.121 0.000 1.133 201 W HN 0.191 nan 8.180 nan 0.000 0.521 202 Q N 0.398 120.481 119.800 0.472 0.000 2.030 202 Q HA -0.308 4.019 4.340 -0.021 0.000 0.204 202 Q C 2.361 178.478 176.000 0.195 0.000 0.986 202 Q CA 2.457 58.459 55.803 0.331 0.000 0.843 202 Q CB -0.473 28.503 28.738 0.396 0.000 0.904 202 Q HN 0.635 nan 8.270 nan 0.000 0.420 203 E N -0.008 120.285 120.200 0.155 0.000 2.150 203 E HA -0.209 4.128 4.350 -0.021 0.000 0.193 203 E C 1.693 178.301 176.600 0.012 0.000 0.985 203 E CA 1.049 57.499 56.400 0.084 0.000 0.814 203 E CB -0.097 29.643 29.700 0.068 0.000 0.752 203 E HN 0.220 nan 8.360 nan 0.000 0.466 204 K N 0.018 120.407 120.400 -0.019 0.000 2.097 204 K HA -0.099 4.209 4.320 -0.021 0.000 0.205 204 K C 1.698 178.137 176.600 -0.269 0.000 1.050 204 K CA 1.460 57.674 56.287 -0.122 0.000 0.938 204 K CB -0.209 32.222 32.500 -0.116 0.000 0.718 204 K HN 0.217 nan 8.250 nan 0.000 0.442 205 W N 1.859 122.896 121.300 -0.439 0.000 2.358 205 W HA -0.125 4.522 4.660 -0.021 0.000 0.303 205 W C 2.028 178.274 176.519 -0.454 0.000 1.208 205 W CA 1.163 58.111 57.345 -0.662 0.000 1.274 205 W CB 0.122 28.735 29.460 -1.411 0.000 1.138 205 W HN -0.009 nan 8.180 nan 0.000 0.515 206 K N 0.106 120.465 120.400 -0.069 0.000 2.025 206 K HA -0.176 4.131 4.320 -0.021 0.000 0.207 206 K C 1.975 178.597 176.600 0.036 0.000 1.049 206 K CA 1.311 57.623 56.287 0.042 0.000 0.933 206 K CB -0.394 32.171 32.500 0.108 0.000 0.714 206 K HN 0.003 nan 8.250 nan 0.000 0.438 207 K N 1.000 121.392 120.400 -0.013 0.000 2.044 207 K HA -0.198 4.110 4.320 -0.021 0.000 0.210 207 K C 2.117 178.738 176.600 0.036 0.000 1.049 207 K CA 1.515 57.798 56.287 -0.006 0.000 0.927 207 K CB -0.145 32.325 32.500 -0.050 0.000 0.713 207 K HN 0.147 nan 8.250 nan 0.000 0.443 208 A N 1.076 123.855 122.820 -0.068 0.000 1.902 208 A HA -0.138 4.170 4.320 -0.021 0.000 0.217 208 A C 2.128 179.734 177.584 0.037 0.000 1.181 208 A CA 1.322 53.306 52.037 -0.089 0.000 0.623 208 A CB -0.556 18.254 19.000 -0.316 0.000 0.818 208 A HN 0.318 nan 8.150 nan 0.000 0.443 209 L N -2.252 119.014 121.223 0.072 0.000 1.994 209 L HA -0.150 4.177 4.340 -0.021 0.000 0.208 209 L C 2.438 179.397 176.870 0.147 0.000 1.071 209 L CA 1.732 56.666 54.840 0.156 0.000 0.745 209 L CB -0.565 41.566 42.059 0.120 0.000 0.892 209 L HN 0.495 nan 8.230 nan 0.000 0.431 210 F N 1.182 121.103 119.950 -0.048 0.000 2.063 210 F HA -0.329 4.185 4.527 -0.022 0.000 0.298 210 F C 2.450 178.285 175.800 0.057 0.000 1.109 210 F CA 1.974 59.937 58.000 -0.061 0.000 1.212 210 F CB -0.261 38.711 39.000 -0.047 0.000 0.973 210 F HN 0.144 nan 8.300 nan 0.000 0.480 211 N N 0.041 118.910 118.700 0.282 0.000 2.244 211 N HA -0.146 4.581 4.740 -0.021 0.000 0.183 211 N C 2.148 177.726 175.510 0.113 0.000 1.016 211 N CA 1.419 54.582 53.050 0.189 0.000 0.866 211 N CB -0.668 37.917 38.487 0.163 0.000 0.980 211 N HN 0.479 nan 8.380 nan 0.000 0.430 212 S N 0.090 115.883 115.700 0.155 0.000 2.382 212 S HA -0.080 4.378 4.470 -0.021 0.000 0.228 212 S C 1.935 176.638 174.600 0.171 0.000 1.027 212 S CA 0.683 58.974 58.200 0.152 0.000 0.991 212 S CB -0.663 62.650 63.200 0.188 0.000 0.823 212 S HN 0.116 nan 8.310 nan 0.000 0.469 213 F N 1.956 121.870 119.950 -0.060 0.000 2.146 213 F HA 0.092 4.605 4.527 -0.022 0.000 0.298 213 F C 2.654 178.375 175.800 -0.131 0.000 1.096 213 F CA 0.898 58.843 58.000 -0.091 0.000 1.275 213 F CB -0.597 38.312 39.000 -0.152 0.000 1.008 213 F HN 0.151 nan 8.300 nan 0.000 0.480 214 M N -0.354 119.245 119.600 -0.002 0.000 2.117 214 M HA -0.160 4.307 4.480 -0.021 0.000 0.262 214 M C 2.206 178.502 176.300 -0.007 0.000 1.065 214 M CA 1.503 56.771 55.300 -0.052 0.000 1.114 214 M CB -1.275 31.282 32.600 -0.072 0.000 1.361 214 M HN 0.112 nan 8.290 nan 0.000 0.408 215 R N -0.327 120.180 120.500 0.012 0.000 2.066 215 R HA -0.086 4.241 4.340 -0.021 0.000 0.232 215 R C 2.382 178.684 176.300 0.004 0.000 1.131 215 R CA 1.461 57.565 56.100 0.007 0.000 0.955 215 R CB -1.037 29.269 30.300 0.009 0.000 0.851 215 R HN 0.339 nan 8.270 nan 0.000 0.432 216 V N 1.933 121.844 119.914 -0.005 0.000 2.332 216 V HA -0.278 3.829 4.120 -0.021 0.000 0.248 216 V C 1.759 177.861 176.094 0.013 0.000 1.055 216 V CA 2.619 64.929 62.300 0.017 0.000 1.038 216 V CB -0.406 31.373 31.823 -0.073 0.000 0.651 216 V HN 0.307 nan 8.190 nan 0.000 0.450 217 D N 0.330 120.716 120.400 -0.024 0.000 2.133 217 D HA -0.210 4.417 4.640 -0.021 0.000 0.195 217 D C 2.233 178.506 176.300 -0.045 0.000 0.997 217 D CA 2.008 55.988 54.000 -0.034 0.000 0.840 217 D CB -0.235 40.550 40.800 -0.024 0.000 0.947 217 D HN 0.691 nan 8.370 nan 0.000 0.452 218 S N -0.686 114.993 115.700 -0.035 0.000 2.428 218 S HA -0.088 4.369 4.470 -0.021 0.000 0.230 218 S C 1.748 176.300 174.600 -0.079 0.000 1.014 218 S CA 0.584 58.757 58.200 -0.045 0.000 0.957 218 S CB -0.376 62.809 63.200 -0.026 0.000 0.784 218 S HN 0.367 nan 8.310 nan 0.000 0.499 219 E N 1.005 121.161 120.200 -0.073 0.000 2.347 219 E HA 0.080 4.418 4.350 -0.021 0.000 0.196 219 E C 1.669 178.068 176.600 -0.334 0.000 1.008 219 E CA 0.674 56.994 56.400 -0.134 0.000 0.852 219 E CB -0.386 29.327 29.700 0.021 0.000 0.783 219 E HN 0.586 nan 8.360 nan 0.000 0.505 220 I N 1.295 121.682 120.570 -0.306 0.000 2.264 220 I HA -0.294 3.863 4.170 -0.021 0.000 0.248 220 I C 2.593 178.514 176.117 -0.328 0.000 1.111 220 I CA 1.322 62.387 61.300 -0.393 0.000 1.382 220 I CB -0.094 37.772 38.000 -0.222 0.000 1.060 220 I HN 0.140 nan 8.210 nan 0.000 0.418 221 E N 0.444 120.507 120.200 -0.229 0.000 2.030 221 E HA -0.190 4.147 4.350 -0.021 0.000 0.189 221 E C 2.201 178.619 176.600 -0.303 0.000 0.974 221 E CA 1.767 58.060 56.400 -0.177 0.000 0.807 221 E CB 0.032 29.681 29.700 -0.084 0.000 0.771 221 E HN 0.490 nan 8.360 nan 0.000 0.451 222 T N -2.004 112.377 114.554 -0.288 0.000 2.985 222 T HA 0.003 4.340 4.350 -0.021 0.000 0.266 222 T C 1.694 176.077 174.700 -0.529 0.000 1.076 222 T CA 1.081 63.004 62.100 -0.296 0.000 1.135 222 T CB 0.297 69.084 68.868 -0.135 0.000 0.890 222 T HN 0.052 nan 8.240 nan 0.000 0.480 223 V N 0.638 120.229 119.914 -0.540 0.000 2.948 223 V HA 0.486 4.594 4.120 -0.021 0.000 0.234 223 V C 2.990 178.769 176.094 -0.525 0.000 1.205 223 V CA 0.507 62.543 62.300 -0.439 0.000 1.234 223 V CB -0.723 30.988 31.823 -0.188 0.000 1.020 223 V HN 0.507 nan 8.190 nan 0.000 0.491 224 A N -1.466 120.974 122.820 -0.633 0.000 2.016 224 A HA -0.073 4.235 4.320 -0.021 0.000 0.217 224 A C 1.054 178.482 177.584 -0.260 0.000 1.162 224 A CA 0.807 52.537 52.037 -0.513 0.000 0.662 224 A CB -0.458 18.051 19.000 -0.818 0.000 0.812 224 A HN 0.712 nan 8.150 nan 0.000 0.450 225 H N -1.825 117.133 119.070 -0.187 0.000 2.791 225 H HA -0.179 4.363 4.556 -0.022 0.000 0.302 225 H C 0.568 175.829 175.328 -0.112 0.000 1.198 225 H CA 0.530 56.505 56.048 -0.122 0.000 1.145 225 H CB -2.177 27.533 29.762 -0.086 0.000 1.385 225 H HN 0.741 nan 8.280 nan 0.000 0.409 226 A N 1.256 124.027 122.820 -0.082 0.000 2.351 226 A HA 0.501 4.809 4.320 -0.021 0.000 0.257 226 A C -1.484 176.080 177.584 -0.034 0.000 1.087 226 A CA -1.016 50.983 52.037 -0.064 0.000 0.798 226 A CB 0.472 19.410 19.000 -0.103 0.000 1.033 226 A HN 0.076 nan 8.150 nan 0.000 0.488 227 P HA 0.080 nan 4.420 nan 0.000 0.272 227 P C 0.459 177.748 177.300 -0.019 0.000 1.230 227 P CA -0.218 62.865 63.100 -0.028 0.000 0.788 227 P CB 0.496 32.172 31.700 -0.039 0.000 0.949 228 E N -0.116 120.074 120.200 -0.017 0.000 2.401 228 E HA -0.130 4.207 4.350 -0.021 0.000 0.199 228 E C 0.981 177.637 176.600 0.094 0.000 1.023 228 E CA 1.136 57.560 56.400 0.041 0.000 0.859 228 E CB -0.852 28.878 29.700 0.050 0.000 0.780 228 E HN 0.333 nan 8.360 nan 0.000 0.523 229 T N 0.562 115.088 114.554 -0.048 0.000 3.086 229 T HA 0.148 4.486 4.350 -0.021 0.000 0.250 229 T C 0.072 174.821 174.700 0.081 0.000 1.074 229 T CA -0.113 61.928 62.100 -0.098 0.000 0.988 229 T CB 0.177 68.900 68.868 -0.242 0.000 0.988 229 T HN 0.065 nan 8.240 nan 0.000 0.530 230 V N 0.617 120.567 119.914 0.059 0.000 2.547 230 V HA 0.896 5.003 4.120 -0.021 0.000 0.299 230 V C 0.150 176.232 176.094 -0.021 0.000 1.040 230 V CA 0.042 62.352 62.300 0.017 0.000 0.913 230 V CB 1.344 33.150 31.823 -0.028 0.000 0.992 230 V HN 0.376 nan 8.190 nan 0.000 0.449 231 G N 3.263 111.931 108.800 -0.220 0.000 2.721 231 G HA2 0.687 4.635 3.960 -0.021 0.000 0.296 231 G HA3 0.687 4.635 3.960 -0.021 0.000 0.296 231 G C -1.346 173.170 174.900 -0.641 0.000 1.383 231 G CA -0.097 44.803 45.100 -0.333 0.000 0.788 231 G HN 1.100 nan 8.290 nan 0.000 0.500 232 S N -1.427 114.079 115.700 -0.323 0.000 2.547 232 S HA 0.693 5.150 4.470 -0.021 0.000 0.270 232 S C 0.031 174.705 174.600 0.123 0.000 1.150 232 S CA 0.140 58.261 58.200 -0.132 0.000 0.850 232 S CB 1.294 64.472 63.200 -0.038 0.000 1.118 232 S HN 1.484 nan 8.310 nan 0.000 0.461 233 T N 0.466 115.146 114.554 0.211 0.000 2.828 233 T HA 0.655 4.992 4.350 -0.021 0.000 0.290 233 T C 0.005 174.854 174.700 0.250 0.000 1.019 233 T CA -0.444 61.797 62.100 0.236 0.000 1.031 233 T CB 1.269 70.271 68.868 0.224 0.000 1.001 233 T HN 0.650 nan 8.240 nan 0.000 0.531 234 S N 0.635 116.499 115.700 0.273 0.000 2.750 234 S HA 0.458 4.915 4.470 -0.021 0.000 0.276 234 S C -1.342 173.449 174.600 0.317 0.000 1.165 234 S CA -0.796 57.581 58.200 0.296 0.000 1.047 234 S CB 1.023 64.305 63.200 0.137 0.000 1.056 234 S HN 0.922 nan 8.310 nan 0.000 0.481 235 V N 6.668 126.650 119.914 0.114 0.000 2.357 235 V HA 0.759 4.866 4.120 -0.021 0.000 0.284 235 V C -0.924 175.175 176.094 0.009 0.000 1.018 235 V CA -0.169 62.195 62.300 0.108 0.000 0.841 235 V CB 1.367 33.222 31.823 0.054 0.000 0.991 235 V HN 0.717 nan 8.190 nan 0.000 0.437 236 V N 6.640 126.622 119.914 0.113 0.000 2.540 236 V HA 0.851 4.958 4.120 -0.021 0.000 0.302 236 V C 0.227 176.262 176.094 -0.099 0.000 1.035 236 V CA -0.200 62.054 62.300 -0.078 0.000 0.873 236 V CB 1.732 33.605 31.823 0.084 0.000 0.992 236 V HN 1.048 nan 8.190 nan 0.000 0.428 237 A N 4.582 127.285 122.820 -0.195 0.000 2.342 237 A HA 0.875 5.183 4.320 -0.021 0.000 0.323 237 A C -0.962 176.560 177.584 -0.105 0.000 1.125 237 A CA -0.556 51.451 52.037 -0.049 0.000 0.785 237 A CB 1.699 20.721 19.000 0.035 0.000 1.221 237 A HN 0.648 nan 8.150 nan 0.000 0.463 238 V N 3.142 123.075 119.914 0.033 0.000 2.384 238 V HA 0.375 4.482 4.120 -0.021 0.000 0.287 238 V C -0.404 175.771 176.094 0.136 0.000 1.020 238 V CA -0.463 61.856 62.300 0.031 0.000 0.850 238 V CB 1.485 33.357 31.823 0.083 0.000 0.987 238 V HN 0.636 nan 8.190 nan 0.000 0.436 239 V N 6.232 126.206 119.914 0.100 0.000 2.347 239 V HA 0.498 4.605 4.120 -0.021 0.000 0.280 239 V C -0.320 175.745 176.094 -0.049 0.000 1.021 239 V CA -0.319 62.069 62.300 0.147 0.000 0.847 239 V CB 1.056 33.063 31.823 0.307 0.000 0.990 239 V HN 0.627 nan 8.190 nan 0.000 0.444 240 F N 5.882 125.875 119.950 0.072 0.000 2.461 240 F HA 0.481 4.996 4.527 -0.021 0.000 0.332 240 F C -0.958 174.870 175.800 0.048 0.000 1.073 240 F CA -1.871 56.156 58.000 0.045 0.000 1.017 240 F CB 1.226 40.308 39.000 0.136 0.000 1.301 240 F HN 0.314 nan 8.300 nan 0.000 0.492 241 P HA -0.105 nan 4.420 nan 0.000 0.218 241 P C 0.824 178.201 177.300 0.129 0.000 1.148 241 P CA 1.729 64.918 63.100 0.148 0.000 0.822 241 P CB 0.062 31.824 31.700 0.104 0.000 0.784 242 T N -2.457 112.197 114.554 0.167 0.000 3.087 242 T HA 0.071 4.408 4.350 -0.021 0.000 0.237 242 T C 0.775 175.513 174.700 0.063 0.000 0.990 242 T CA 0.260 62.418 62.100 0.098 0.000 1.160 242 T CB -0.295 68.641 68.868 0.113 0.000 0.923 242 T HN 0.152 nan 8.240 nan 0.000 0.442 243 H N 0.325 119.414 119.070 0.033 0.000 2.472 243 H HA 0.509 5.052 4.556 -0.021 0.000 0.335 243 H C -0.736 174.561 175.328 -0.051 0.000 1.136 243 H CA -0.259 55.725 56.048 -0.107 0.000 1.264 243 H CB 1.387 30.985 29.762 -0.273 0.000 1.486 243 H HN 0.171 nan 8.280 nan 0.000 0.517 244 I N 3.547 124.052 120.570 -0.110 0.000 2.418 244 I HA 0.151 4.309 4.170 -0.021 0.000 0.287 244 I C -0.885 175.139 176.117 -0.156 0.000 1.008 244 I CA -0.427 60.857 61.300 -0.028 0.000 1.104 244 I CB 1.056 39.052 38.000 -0.006 0.000 1.264 244 I HN 0.297 nan 8.210 nan 0.000 0.438 245 F N 5.668 125.681 119.950 0.104 0.000 2.421 245 F HA 0.605 5.119 4.527 -0.021 0.000 0.337 245 F C -0.002 175.823 175.800 0.042 0.000 1.105 245 F CA -0.868 57.179 58.000 0.078 0.000 1.049 245 F CB 1.775 40.834 39.000 0.097 0.000 1.139 245 F HN -0.014 nan 8.300 nan 0.000 0.479 246 V N 2.757 122.785 119.914 0.190 0.000 2.525 246 V HA 0.731 4.838 4.120 -0.021 0.000 0.299 246 V C -0.538 175.595 176.094 0.065 0.000 1.034 246 V CA -0.901 61.454 62.300 0.093 0.000 0.863 246 V CB 1.552 33.395 31.823 0.034 0.000 0.999 246 V HN 0.891 nan 8.190 nan 0.000 0.423 247 A N 4.111 126.947 122.820 0.026 0.000 2.304 247 A HA 0.855 5.162 4.320 -0.021 0.000 0.323 247 A C -0.498 177.034 177.584 -0.086 0.000 1.195 247 A CA -0.538 51.416 52.037 -0.139 0.000 0.826 247 A CB 0.896 19.656 19.000 -0.399 0.000 1.184 247 A HN 0.873 nan 8.150 nan 0.000 0.496 248 N N 0.419 119.072 118.700 -0.079 0.000 2.310 248 N HA 0.561 5.288 4.740 -0.021 0.000 0.292 248 N C -1.172 174.494 175.510 0.260 0.000 1.049 248 N CA -0.344 52.776 53.050 0.117 0.000 0.849 248 N CB 1.798 40.321 38.487 0.060 0.000 1.532 248 N HN 0.928 nan 8.380 nan 0.000 0.479 249 C N 2.905 122.449 119.300 0.406 0.000 2.432 249 C HA 1.035 5.482 4.460 -0.021 0.000 0.334 249 C C 0.663 175.877 174.990 0.372 0.000 1.155 249 C CA 0.457 59.702 59.018 0.378 0.000 1.335 249 C CB -0.000 27.899 27.740 0.266 0.000 1.964 249 C HN 1.124 nan 8.230 nan 0.000 0.444 250 G N 4.753 113.857 108.800 0.506 0.000 2.384 250 G HA2 0.149 4.097 3.960 -0.021 0.000 0.204 250 G HA3 0.149 4.097 3.960 -0.021 0.000 0.204 250 G C -0.417 174.612 174.900 0.215 0.000 1.237 250 G CA 0.456 45.739 45.100 0.304 0.000 1.060 250 G HN 1.333 nan 8.290 nan 0.000 0.514 251 D N -0.376 120.115 120.400 0.152 0.000 2.501 251 D HA 0.443 5.071 4.640 -0.021 0.000 0.224 251 D C 0.984 177.348 176.300 0.107 0.000 1.202 251 D CA 0.611 54.664 54.000 0.089 0.000 0.829 251 D CB 0.312 41.164 40.800 0.087 0.000 1.023 251 D HN 0.474 nan 8.370 nan 0.000 0.499 252 S N 0.215 115.996 115.700 0.135 0.000 2.634 252 S HA 0.515 4.973 4.470 -0.021 0.000 0.261 252 S C 0.099 174.720 174.600 0.036 0.000 1.271 252 S CA -0.628 57.672 58.200 0.166 0.000 0.985 252 S CB 1.320 64.620 63.200 0.168 0.000 0.968 252 S HN 0.305 nan 8.310 nan 0.000 0.568 253 R N -0.587 119.939 120.500 0.044 0.000 2.629 253 R HA 0.573 4.901 4.340 -0.021 0.000 0.266 253 R C -2.055 174.204 176.300 -0.069 0.000 1.051 253 R CA -0.561 55.385 56.100 -0.256 0.000 0.895 253 R CB 1.380 31.117 30.300 -0.937 0.000 1.246 253 R HN 0.707 nan 8.270 nan 0.000 0.459 254 A N 2.817 125.558 122.820 -0.131 0.000 2.318 254 A HA 0.686 4.993 4.320 -0.021 0.000 0.324 254 A C -1.194 176.326 177.584 -0.108 0.000 1.170 254 A CA -0.534 51.484 52.037 -0.033 0.000 0.810 254 A CB 1.600 20.584 19.000 -0.026 0.000 1.198 254 A HN 0.320 nan 8.150 nan 0.000 0.484 255 V N 3.134 123.046 119.914 -0.002 0.000 2.686 255 V HA 0.390 4.497 4.120 -0.021 0.000 0.306 255 V C -0.991 175.122 176.094 0.031 0.000 1.065 255 V CA -0.562 61.726 62.300 -0.019 0.000 0.894 255 V CB 1.685 33.512 31.823 0.007 0.000 1.004 255 V HN 0.846 nan 8.190 nan 0.000 0.424 256 L N 4.815 126.035 121.223 -0.006 0.000 2.275 256 L HA 0.531 4.858 4.340 -0.021 0.000 0.288 256 L C 0.037 176.909 176.870 0.003 0.000 1.046 256 L CA 0.012 54.848 54.840 -0.007 0.000 0.805 256 L CB 0.936 42.979 42.059 -0.026 0.000 1.193 256 L HN 0.885 nan 8.230 nan 0.000 0.426 257 C N 6.622 125.928 119.300 0.010 0.000 2.210 257 C HA 0.380 4.827 4.460 -0.021 0.000 0.377 257 C C 0.878 175.868 174.990 -0.000 0.000 1.037 257 C CA -0.735 58.291 59.018 0.013 0.000 1.405 257 C CB -1.459 26.292 27.740 0.020 0.000 1.802 257 C HN 0.893 nan 8.230 nan 0.000 0.495 258 R N 3.892 124.388 120.500 -0.006 0.000 2.612 258 R HA 0.452 4.780 4.340 -0.021 0.000 0.273 258 R C 1.494 177.789 176.300 -0.009 0.000 1.376 258 R CA 1.084 57.177 56.100 -0.013 0.000 1.171 258 R CB -0.465 29.823 30.300 -0.020 0.000 1.151 258 R HN 1.076 nan 8.270 nan 0.000 0.560 259 G N 3.251 112.047 108.800 -0.007 0.000 5.266 259 G HA2 -0.457 3.491 3.960 -0.021 0.000 0.262 259 G HA3 -0.457 3.491 3.960 -0.021 0.000 0.262 259 G C 0.800 175.701 174.900 0.001 0.000 1.359 259 G CA 0.923 46.020 45.100 -0.005 0.000 0.955 259 G HN 0.556 nan 8.290 nan 0.000 0.754 260 K N -1.343 119.058 120.400 0.002 0.000 2.711 260 K HA 0.227 4.535 4.320 -0.021 0.000 0.197 260 K C 0.164 176.769 176.600 0.009 0.000 1.535 260 K CA 0.865 57.156 56.287 0.007 0.000 1.170 260 K CB 0.517 33.020 32.500 0.005 0.000 1.596 260 K HN 0.394 nan 8.250 nan 0.000 0.584 261 T N 5.075 119.631 114.554 0.003 0.000 2.794 261 T HA 0.239 4.577 4.350 -0.021 0.000 0.296 261 T C -2.710 171.991 174.700 0.002 0.000 0.949 261 T CA -1.235 60.866 62.100 0.002 0.000 1.101 261 T CB 1.277 70.142 68.868 -0.005 0.000 0.905 261 T HN 0.091 nan 8.240 nan 0.000 0.516 262 P HA 0.226 nan 4.420 nan 0.000 0.276 262 P C -0.781 176.509 177.300 -0.016 0.000 1.235 262 P CA -0.378 62.726 63.100 0.007 0.000 0.772 262 P CB 0.751 32.464 31.700 0.023 0.000 0.871 263 L N 3.121 124.329 121.223 -0.025 0.000 2.316 263 L HA 0.530 4.857 4.340 -0.021 0.000 0.280 263 L C 0.033 176.864 176.870 -0.065 0.000 1.006 263 L CA -0.939 53.875 54.840 -0.043 0.000 0.836 263 L CB 1.342 43.377 42.059 -0.040 0.000 1.221 263 L HN 0.351 nan 8.230 nan 0.000 0.418 264 A N 5.433 128.198 122.820 -0.091 0.000 2.454 264 A HA 0.292 4.599 4.320 -0.021 0.000 0.260 264 A C 0.601 178.116 177.584 -0.115 0.000 1.106 264 A CA -0.122 51.831 52.037 -0.140 0.000 0.780 264 A CB 0.209 19.105 19.000 -0.174 0.000 1.044 264 A HN 0.918 nan 8.150 nan 0.000 0.498 265 L N 2.353 123.509 121.223 -0.112 0.000 2.607 265 L HA 0.144 4.471 4.340 -0.021 0.000 0.228 265 L C 0.741 177.562 176.870 -0.082 0.000 1.123 265 L CA 0.452 55.245 54.840 -0.079 0.000 0.890 265 L CB -0.328 41.698 42.059 -0.055 0.000 1.103 265 L HN 0.802 nan 8.230 nan 0.000 0.468 266 S N -1.246 114.378 115.700 -0.126 0.000 2.564 266 S HA 0.672 5.129 4.470 -0.021 0.000 0.274 266 S C -0.803 173.680 174.600 -0.195 0.000 1.124 266 S CA -0.740 57.377 58.200 -0.138 0.000 0.869 266 S CB 2.495 65.621 63.200 -0.122 0.000 1.105 266 S HN -0.194 nan 8.310 nan 0.000 0.472 267 V N 2.268 122.049 119.914 -0.222 0.000 2.384 267 V HA 0.374 4.482 4.120 -0.021 0.000 0.287 267 V C -0.747 175.133 176.094 -0.357 0.000 1.020 267 V CA -0.768 61.385 62.300 -0.245 0.000 0.850 267 V CB 1.185 32.895 31.823 -0.188 0.000 0.987 267 V HN 0.936 nan 8.190 nan 0.000 0.436 268 D N 2.516 122.756 120.400 -0.267 0.000 2.533 268 D HA 0.034 4.661 4.640 -0.021 0.000 0.236 268 D C 0.224 176.390 176.300 -0.223 0.000 1.137 268 D CA 0.576 54.447 54.000 -0.216 0.000 0.867 268 D CB 0.161 40.889 40.800 -0.120 0.000 1.170 268 D HN 0.604 nan 8.370 nan 0.000 0.474 269 H N 2.521 121.589 119.070 -0.003 0.000 3.118 269 H HA 0.143 4.687 4.556 -0.020 0.000 0.266 269 H C 0.082 175.411 175.328 0.001 0.000 1.465 269 H CA -0.290 55.760 56.048 0.004 0.000 1.460 269 H CB 0.303 30.077 29.762 0.020 0.000 1.661 269 H HN -0.163 nan 8.280 nan 0.000 0.516 270 K N 3.507 123.956 120.400 0.081 0.000 2.138 270 K HA 0.175 4.482 4.320 -0.021 0.000 0.263 270 K C -1.908 174.712 176.600 0.033 0.000 0.965 270 K CA -2.704 53.609 56.287 0.044 0.000 0.868 270 K CB 1.623 34.134 32.500 0.018 0.000 1.083 270 K HN 0.257 nan 8.250 nan 0.000 0.443 271 P HA -0.114 nan 4.420 nan 0.000 0.223 271 P C 0.274 177.568 177.300 -0.010 0.000 1.151 271 P CA 1.038 64.132 63.100 -0.009 0.000 0.787 271 P CB 0.286 31.968 31.700 -0.029 0.000 0.788 272 D N -1.999 118.400 120.400 -0.001 0.000 2.339 272 D HA -0.034 4.594 4.640 -0.021 0.000 0.217 272 D C 0.685 176.984 176.300 -0.001 0.000 1.050 272 D CA -0.094 53.905 54.000 -0.003 0.000 0.856 272 D CB -0.686 40.114 40.800 0.001 0.000 0.922 272 D HN 0.048 nan 8.370 nan 0.000 0.518 273 R N 1.293 121.795 120.500 0.004 0.000 2.502 273 R HA -0.043 4.284 4.340 -0.021 0.000 0.292 273 R C 0.611 176.913 176.300 0.003 0.000 0.998 273 R CA -0.063 56.039 56.100 0.003 0.000 1.056 273 R CB 0.500 30.807 30.300 0.012 0.000 0.939 273 R HN 0.002 nan 8.270 nan 0.000 0.411 274 D N 2.724 123.123 120.400 -0.001 0.000 2.126 274 D HA -0.243 4.384 4.640 -0.021 0.000 0.190 274 D C 1.314 177.614 176.300 0.001 0.000 1.001 274 D CA 2.109 56.108 54.000 -0.001 0.000 0.841 274 D CB 0.014 40.812 40.800 -0.002 0.000 0.949 274 D HN 0.680 nan 8.370 nan 0.000 0.446 275 D N 0.649 121.054 120.400 0.007 0.000 2.144 275 D HA -0.154 4.473 4.640 -0.021 0.000 0.200 275 D C 1.691 178.000 176.300 0.014 0.000 0.978 275 D CA 0.887 54.894 54.000 0.012 0.000 0.833 275 D CB -0.587 40.224 40.800 0.018 0.000 0.961 275 D HN 0.167 nan 8.370 nan 0.000 0.470 276 E N 0.858 121.071 120.200 0.022 0.000 2.072 276 E HA -0.041 4.297 4.350 -0.021 0.000 0.191 276 E C 2.253 178.849 176.600 -0.007 0.000 0.985 276 E CA 1.128 57.540 56.400 0.020 0.000 0.801 276 E CB -0.378 29.348 29.700 0.043 0.000 0.750 276 E HN 0.428 nan 8.360 nan 0.000 0.452 277 A N 1.487 124.301 122.820 -0.011 0.000 1.902 277 A HA -0.111 4.196 4.320 -0.021 0.000 0.217 277 A C 2.407 179.975 177.584 -0.027 0.000 1.181 277 A CA 2.068 54.090 52.037 -0.026 0.000 0.623 277 A CB -0.520 18.468 19.000 -0.020 0.000 0.818 277 A HN 0.266 nan 8.150 nan 0.000 0.443 278 A N -0.722 122.089 122.820 -0.014 0.000 1.898 278 A HA -0.133 4.174 4.320 -0.021 0.000 0.216 278 A C 2.278 179.855 177.584 -0.013 0.000 1.181 278 A CA 1.531 53.561 52.037 -0.012 0.000 0.620 278 A CB -0.494 18.504 19.000 -0.004 0.000 0.819 278 A HN 0.397 nan 8.150 nan 0.000 0.442 279 R N 0.081 120.575 120.500 -0.010 0.000 2.081 279 R HA -0.119 4.208 4.340 -0.021 0.000 0.235 279 R C 1.880 178.165 176.300 -0.025 0.000 1.131 279 R CA 1.646 57.740 56.100 -0.010 0.000 0.960 279 R CB -0.527 29.771 30.300 -0.003 0.000 0.856 279 R HN 0.489 nan 8.270 nan 0.000 0.436 280 I N 1.698 122.242 120.570 -0.044 0.000 2.179 280 I HA -0.247 3.911 4.170 -0.021 0.000 0.242 280 I C 2.250 178.325 176.117 -0.070 0.000 1.088 280 I CA 1.275 62.528 61.300 -0.078 0.000 1.357 280 I CB -1.325 36.600 38.000 -0.125 0.000 1.051 280 I HN 0.156 nan 8.210 nan 0.000 0.409 281 E N 1.401 121.567 120.200 -0.056 0.000 2.033 281 E HA -0.231 4.107 4.350 -0.021 0.000 0.199 281 E C 2.322 178.911 176.600 -0.018 0.000 1.011 281 E CA 1.730 58.108 56.400 -0.037 0.000 0.815 281 E CB -0.558 29.127 29.700 -0.026 0.000 0.755 281 E HN 0.481 nan 8.360 nan 0.000 0.451 282 A N 1.554 124.367 122.820 -0.012 0.000 1.986 282 A HA -0.143 4.165 4.320 -0.021 0.000 0.220 282 A C 2.344 179.929 177.584 0.002 0.000 1.171 282 A CA 2.230 54.266 52.037 -0.003 0.000 0.640 282 A CB -0.552 18.448 19.000 -0.001 0.000 0.811 282 A HN 0.282 nan 8.150 nan 0.000 0.451 283 A N -2.162 120.656 122.820 -0.003 0.000 2.206 283 A HA 0.394 4.701 4.320 -0.021 0.000 0.211 283 A C 1.817 179.415 177.584 0.022 0.000 1.158 283 A CA 1.282 53.323 52.037 0.007 0.000 0.761 283 A CB -0.832 18.168 19.000 -0.001 0.000 0.801 283 A HN 1.951 nan 8.150 nan 0.000 0.473 284 G N -2.473 106.339 108.800 0.020 0.000 2.144 284 G HA2 0.022 3.969 3.960 -0.021 0.000 0.218 284 G HA3 0.022 3.969 3.960 -0.021 0.000 0.218 284 G C 0.617 175.560 174.900 0.071 0.000 0.988 284 G CA 0.236 45.363 45.100 0.045 0.000 0.659 284 G HN 1.325 nan 8.290 nan 0.000 0.522 285 G N -0.776 108.017 108.800 -0.011 0.000 2.613 285 G HA2 0.720 4.667 3.960 -0.021 0.000 0.303 285 G HA3 0.720 4.667 3.960 -0.021 0.000 0.303 285 G C -0.428 174.301 174.900 -0.285 0.000 1.312 285 G CA -0.630 44.369 45.100 -0.169 0.000 1.036 285 G HN 0.384 nan 8.290 nan 0.000 0.513 286 K N -1.170 118.849 120.400 -0.635 0.000 2.469 286 K HA 0.566 4.873 4.320 -0.021 0.000 0.254 286 K C -1.335 175.018 176.600 -0.411 0.000 0.939 286 K CA -0.668 55.401 56.287 -0.364 0.000 0.812 286 K CB 2.992 35.408 32.500 -0.140 0.000 1.301 286 K HN 0.241 nan 8.250 nan 0.000 0.433 287 V N 3.643 123.437 119.914 -0.199 0.000 2.459 287 V HA 0.538 4.645 4.120 -0.021 0.000 0.295 287 V C -0.412 175.658 176.094 -0.040 0.000 1.029 287 V CA -0.688 61.534 62.300 -0.129 0.000 0.874 287 V CB 1.249 33.021 31.823 -0.084 0.000 0.985 287 V HN 0.599 nan 8.190 nan 0.000 0.438 288 I N 4.219 124.796 120.570 0.012 0.000 2.619 288 I HA 0.500 4.658 4.170 -0.021 0.000 0.292 288 I C -0.129 176.074 176.117 0.143 0.000 1.100 288 I CA -0.767 60.591 61.300 0.098 0.000 1.043 288 I CB 2.393 40.487 38.000 0.157 0.000 1.239 288 I HN 0.462 nan 8.210 nan 0.000 0.420 289 R N 5.351 125.936 120.500 0.142 0.000 2.242 289 R HA 0.222 4.549 4.340 -0.021 0.000 0.334 289 R C -1.202 175.225 176.300 0.212 0.000 1.071 289 R CA -0.184 55.993 56.100 0.128 0.000 0.922 289 R CB 0.996 31.326 30.300 0.048 0.000 1.023 289 R HN 0.564 nan 8.270 nan 0.000 0.458 290 W N 5.432 126.741 121.300 0.014 0.000 2.409 290 W HA 0.107 4.759 4.660 -0.013 0.000 0.285 290 W C -0.876 175.654 176.519 0.019 0.000 1.030 290 W CA -0.799 56.558 57.345 0.020 0.000 1.330 290 W CB 0.606 30.083 29.460 0.029 0.000 1.236 290 W HN 0.664 nan 8.180 nan 0.000 0.341 291 N N 2.687 121.434 118.700 0.079 0.000 2.696 291 N HA -0.178 4.549 4.740 -0.021 0.000 0.256 291 N C 0.128 175.693 175.510 0.091 0.000 1.031 291 N CA 2.309 55.404 53.050 0.076 0.000 0.730 291 N CB -1.235 37.322 38.487 0.116 0.000 0.894 291 N HN 0.802 nan 8.380 nan 0.000 0.544 292 G N -1.649 107.193 108.800 0.069 0.000 2.587 292 G HA2 0.354 4.301 3.960 -0.021 0.000 0.686 292 G HA3 0.354 4.301 3.960 -0.021 0.000 0.686 292 G C -0.270 174.674 174.900 0.074 0.000 1.236 292 G CA -0.001 45.134 45.100 0.058 0.000 0.820 292 G HN 1.030 nan 8.290 nan 0.000 0.645 293 A N 1.177 124.026 122.820 0.049 0.000 2.484 293 A HA 0.670 4.977 4.320 -0.021 0.000 0.268 293 A C 0.881 178.486 177.584 0.036 0.000 1.114 293 A CA 0.690 52.752 52.037 0.041 0.000 0.780 293 A CB 0.069 19.081 19.000 0.019 0.000 1.061 293 A HN 0.823 nan 8.150 nan 0.000 0.505 294 R N 1.697 122.221 120.500 0.041 0.000 2.686 294 R HA 0.461 4.789 4.340 -0.021 0.000 0.283 294 R C -1.196 175.091 176.300 -0.023 0.000 0.978 294 R CA -0.889 55.226 56.100 0.025 0.000 0.897 294 R CB 2.253 32.593 30.300 0.067 0.000 1.192 294 R HN 0.473 nan 8.270 nan 0.000 0.457 295 V N 4.678 124.555 119.914 -0.061 0.000 2.485 295 V HA 0.016 4.124 4.120 -0.021 0.000 0.287 295 V C 0.426 176.473 176.094 -0.079 0.000 1.022 295 V CA 0.465 62.663 62.300 -0.170 0.000 1.067 295 V CB -0.443 31.279 31.823 -0.168 0.000 0.967 295 V HN 0.777 nan 8.190 nan 0.000 0.479 296 F N 3.340 123.272 119.950 -0.030 0.000 3.093 296 F HA -0.264 4.265 4.527 0.003 0.000 0.283 296 F C 1.723 177.492 175.800 -0.051 0.000 0.848 296 F CA 1.468 59.447 58.000 -0.035 0.000 1.059 296 F CB -1.856 37.118 39.000 -0.044 0.000 1.191 296 F HN 0.928 nan 8.300 nan 0.000 0.514 297 G N -2.012 106.839 108.800 0.085 0.000 2.179 297 G HA2 -0.321 3.626 3.960 -0.021 0.000 0.260 297 G HA3 -0.321 3.626 3.960 -0.021 0.000 0.260 297 G C 0.795 175.702 174.900 0.012 0.000 0.977 297 G CA 0.332 45.458 45.100 0.044 0.000 0.641 297 G HN 0.595 nan 8.290 nan 0.000 0.533 298 V N -0.279 119.670 119.914 0.058 0.000 2.391 298 V HA 0.446 4.554 4.120 -0.021 0.000 0.237 298 V C 1.206 177.332 176.094 0.053 0.000 1.046 298 V CA 1.428 63.766 62.300 0.064 0.000 1.053 298 V CB -0.112 31.797 31.823 0.143 0.000 0.704 298 V HN 0.347 nan 8.190 nan 0.000 0.475 299 L N 0.699 121.940 121.223 0.031 0.000 2.282 299 L HA 0.665 4.992 4.340 -0.021 0.000 0.288 299 L C 0.859 177.708 176.870 -0.035 0.000 1.033 299 L CA -0.045 54.777 54.840 -0.030 0.000 0.807 299 L CB 1.077 43.098 42.059 -0.064 0.000 1.209 299 L HN 0.148 nan 8.230 nan 0.000 0.423 300 A N 6.917 129.711 122.820 -0.044 0.000 2.291 300 A HA 0.292 4.599 4.320 -0.021 0.000 0.220 300 A C 0.377 177.951 177.584 -0.017 0.000 1.262 300 A CA 0.362 52.390 52.037 -0.015 0.000 0.867 300 A CB -0.878 18.125 19.000 0.005 0.000 0.888 300 A HN 0.752 nan 8.150 nan 0.000 0.487 301 M N -3.200 116.379 119.600 -0.035 0.000 2.531 301 M HA 0.480 4.947 4.480 -0.021 0.000 0.286 301 M C 0.180 176.479 176.300 -0.003 0.000 1.232 301 M CA -0.075 55.230 55.300 0.008 0.000 0.877 301 M CB 1.826 34.449 32.600 0.038 0.000 1.726 301 M HN 0.073 nan 8.290 nan 0.000 0.463 302 S N 0.141 115.855 115.700 0.024 0.000 2.517 302 S HA 0.363 4.820 4.470 -0.021 0.000 0.214 302 S C 0.392 174.963 174.600 -0.049 0.000 0.991 302 S CA -0.395 57.796 58.200 -0.014 0.000 0.906 302 S CB 0.017 63.220 63.200 0.005 0.000 0.789 302 S HN 0.810 nan 8.310 nan 0.000 0.513 303 R N 0.729 121.203 120.500 -0.044 0.000 2.740 303 R HA 0.708 5.035 4.340 -0.021 0.000 0.273 303 R C -1.313 175.001 176.300 0.024 0.000 0.998 303 R CA -0.203 55.839 56.100 -0.097 0.000 0.900 303 R CB 2.230 32.298 30.300 -0.386 0.000 1.223 303 R HN 0.396 nan 8.270 nan 0.000 0.466 304 S N 0.771 116.501 115.700 0.050 0.000 2.643 304 S HA 0.437 4.895 4.470 -0.021 0.000 0.266 304 S C -1.084 173.571 174.600 0.092 0.000 1.130 304 S CA -1.025 57.253 58.200 0.130 0.000 0.817 304 S CB 0.933 64.271 63.200 0.231 0.000 1.107 304 S HN 0.337 nan 8.310 nan 0.000 0.471 305 I N 2.457 123.075 120.570 0.081 0.000 2.371 305 I HA 0.639 4.797 4.170 -0.021 0.000 0.290 305 I C 1.458 177.581 176.117 0.010 0.000 1.028 305 I CA 1.677 62.988 61.300 0.018 0.000 1.345 305 I CB -0.013 37.967 38.000 -0.034 0.000 1.407 305 I HN 1.406 nan 8.210 nan 0.000 0.501 306 G N 6.303 115.105 108.800 0.004 0.000 2.475 306 G HA2 -0.197 3.751 3.960 -0.021 0.000 0.223 306 G HA3 -0.197 3.751 3.960 -0.021 0.000 0.223 306 G C -0.164 174.773 174.900 0.061 0.000 1.201 306 G CA -0.182 44.924 45.100 0.010 0.000 0.962 306 G HN 0.621 nan 8.290 nan 0.000 0.586 307 D N 0.004 120.478 120.400 0.124 0.000 2.701 307 D HA -0.183 4.444 4.640 -0.021 0.000 0.235 307 D C 1.719 178.087 176.300 0.113 0.000 1.155 307 D CA 1.344 55.462 54.000 0.197 0.000 0.649 307 D CB -0.478 40.418 40.800 0.161 0.000 1.050 307 D HN 0.691 nan 8.370 nan 0.000 0.425 308 R N -0.408 120.172 120.500 0.132 0.000 2.140 308 R HA -0.249 4.078 4.340 -0.021 0.000 0.250 308 R C 2.347 178.702 176.300 0.092 0.000 1.150 308 R CA 2.238 58.390 56.100 0.087 0.000 0.966 308 R CB -0.573 29.781 30.300 0.090 0.000 0.869 308 R HN 0.619 nan 8.270 nan 0.000 0.445 309 Y N -0.517 119.792 120.300 0.014 0.000 2.483 309 Y HA -0.062 4.470 4.550 -0.030 0.000 0.291 309 Y C 1.338 177.252 175.900 0.024 0.000 1.143 309 Y CA 0.855 58.957 58.100 0.002 0.000 1.289 309 Y CB -0.392 38.061 38.460 -0.012 0.000 0.983 309 Y HN -0.017 nan 8.280 nan 0.000 0.556 310 L N 0.357 121.254 121.223 -0.544 0.000 2.667 310 L HA 0.213 4.541 4.340 -0.021 0.000 0.232 310 L C 0.498 177.312 176.870 -0.094 0.000 1.138 310 L CA -0.128 54.482 54.840 -0.384 0.000 0.921 310 L CB -0.028 41.736 42.059 -0.492 0.000 1.180 310 L HN -0.023 nan 8.230 nan 0.000 0.487 311 K N 1.344 121.709 120.400 -0.059 0.000 2.258 311 K HA 0.117 4.424 4.320 -0.021 0.000 0.264 311 K C -1.404 175.211 176.600 0.025 0.000 1.007 311 K CA -1.130 55.152 56.287 -0.007 0.000 0.941 311 K CB 0.555 33.054 32.500 -0.001 0.000 0.966 311 K HN -0.171 nan 8.250 nan 0.000 0.480 312 P HA 0.078 nan 4.420 nan 0.000 0.257 312 P C 0.275 177.581 177.300 0.010 0.000 1.281 312 P CA 0.277 63.389 63.100 0.020 0.000 0.826 312 P CB 0.572 32.286 31.700 0.023 0.000 1.237 313 S N 0.320 116.031 115.700 0.019 0.000 2.348 313 S HA -0.038 4.420 4.470 -0.021 0.000 0.221 313 S C 1.248 175.820 174.600 -0.046 0.000 1.033 313 S CA 1.030 59.213 58.200 -0.028 0.000 1.010 313 S CB -0.662 62.493 63.200 -0.074 0.000 0.891 313 S HN 0.252 nan 8.310 nan 0.000 0.442 314 V N 1.684 121.572 119.914 -0.044 0.000 2.509 314 V HA 0.710 4.817 4.120 -0.021 0.000 0.284 314 V C -0.395 175.677 176.094 -0.037 0.000 1.047 314 V CA -0.993 61.278 62.300 -0.050 0.000 0.952 314 V CB 0.653 32.444 31.823 -0.053 0.000 0.988 314 V HN 0.402 nan 8.190 nan 0.000 0.469 315 I N 1.351 121.894 120.570 -0.045 0.000 2.934 315 I HA 0.677 4.834 4.170 -0.021 0.000 0.306 315 I C -2.283 173.805 176.117 -0.047 0.000 1.110 315 I CA -2.428 58.850 61.300 -0.038 0.000 1.019 315 I CB 2.526 40.506 38.000 -0.033 0.000 1.227 315 I HN 0.371 nan 8.210 nan 0.000 0.434 316 P HA 0.051 nan 4.420 nan 0.000 0.240 316 P C -0.343 176.924 177.300 -0.055 0.000 1.190 316 P CA 0.274 63.365 63.100 -0.014 0.000 0.781 316 P CB -0.117 31.578 31.700 -0.010 0.000 0.931 317 D N 3.852 124.170 120.400 -0.137 0.000 2.455 317 D HA 0.029 4.656 4.640 -0.021 0.000 0.265 317 D C -1.802 174.402 176.300 -0.160 0.000 1.284 317 D CA -0.369 53.486 54.000 -0.243 0.000 0.944 317 D CB -0.274 40.535 40.800 0.016 0.000 1.121 317 D HN 0.340 nan 8.370 nan 0.000 0.525 318 P HA 0.153 nan 4.420 nan 0.000 0.276 318 P C -0.430 176.900 177.300 0.050 0.000 1.252 318 P CA -0.509 62.492 63.100 -0.164 0.000 0.802 318 P CB 1.111 32.401 31.700 -0.683 0.000 1.035 319 E N -0.204 120.066 120.200 0.118 0.000 2.216 319 E HA 0.396 4.734 4.350 -0.021 0.000 0.279 319 E C -0.801 175.824 176.600 0.040 0.000 0.997 319 E CA -0.900 55.571 56.400 0.117 0.000 0.817 319 E CB 1.329 31.107 29.700 0.131 0.000 1.096 319 E HN 0.146 nan 8.360 nan 0.000 0.393 320 V N 2.788 122.738 119.914 0.061 0.000 2.448 320 V HA 0.415 4.522 4.120 -0.021 0.000 0.295 320 V C 0.180 176.324 176.094 0.084 0.000 1.025 320 V CA -0.689 61.649 62.300 0.063 0.000 0.859 320 V CB 1.463 33.341 31.823 0.090 0.000 0.988 320 V HN 0.856 nan 8.190 nan 0.000 0.431 321 T N 0.719 115.327 114.554 0.089 0.000 2.907 321 T HA 0.871 5.208 4.350 -0.021 0.000 0.290 321 T C -0.337 174.421 174.700 0.097 0.000 1.066 321 T CA -0.570 61.575 62.100 0.074 0.000 1.012 321 T CB 2.064 70.944 68.868 0.019 0.000 1.184 321 T HN 0.959 nan 8.240 nan 0.000 0.522 322 S N -0.241 115.472 115.700 0.022 0.000 2.540 322 S HA 0.756 5.213 4.470 -0.021 0.000 0.275 322 S C -0.743 173.772 174.600 -0.141 0.000 1.123 322 S CA -0.600 57.524 58.200 -0.127 0.000 0.907 322 S CB 1.243 64.302 63.200 -0.235 0.000 1.081 322 S HN 1.796 nan 8.310 nan 0.000 0.476 323 V N -0.077 119.712 119.914 -0.208 0.000 2.876 323 V HA 0.709 4.816 4.120 -0.021 0.000 0.312 323 V C -0.579 175.325 176.094 -0.316 0.000 1.085 323 V CA -1.292 60.889 62.300 -0.199 0.000 0.945 323 V CB 1.633 33.378 31.823 -0.130 0.000 1.017 323 V HN 1.011 nan 8.190 nan 0.000 0.428 324 R N 2.297 122.588 120.500 -0.349 0.000 2.308 324 R HA 0.498 4.825 4.340 -0.021 0.000 0.305 324 R C -0.097 176.081 176.300 -0.203 0.000 1.053 324 R CA -0.585 55.277 56.100 -0.398 0.000 0.957 324 R CB 1.155 31.238 30.300 -0.363 0.000 1.022 324 R HN 0.695 nan 8.270 nan 0.000 0.461 325 R N 1.210 121.621 120.500 -0.148 0.000 2.643 325 R HA 0.175 4.503 4.340 -0.021 0.000 0.270 325 R C -0.126 176.134 176.300 -0.067 0.000 1.061 325 R CA -0.023 56.030 56.100 -0.078 0.000 1.107 325 R CB 0.669 30.947 30.300 -0.035 0.000 0.999 325 R HN 0.282 nan 8.270 nan 0.000 0.460 326 V N 2.257 122.141 119.914 -0.049 0.000 3.046 326 V HA 0.131 4.238 4.120 -0.021 0.000 0.316 326 V C 0.855 176.932 176.094 -0.027 0.000 1.104 326 V CA -0.914 61.362 62.300 -0.040 0.000 1.006 326 V CB 2.150 33.948 31.823 -0.040 0.000 1.058 326 V HN 0.769 nan 8.190 nan 0.000 0.440 327 K N 0.957 121.343 120.400 -0.023 0.000 2.113 327 K HA -0.198 4.110 4.320 -0.021 0.000 0.208 327 K C 1.613 178.203 176.600 -0.017 0.000 1.047 327 K CA 1.846 58.122 56.287 -0.018 0.000 0.928 327 K CB -0.049 32.441 32.500 -0.017 0.000 0.716 327 K HN 0.718 nan 8.250 nan 0.000 0.446 328 E N 1.561 121.750 120.200 -0.018 0.000 2.204 328 E HA -0.110 4.227 4.350 -0.021 0.000 0.195 328 E C 0.064 176.655 176.600 -0.014 0.000 0.990 328 E CA 0.747 57.137 56.400 -0.015 0.000 0.821 328 E CB -0.539 29.152 29.700 -0.016 0.000 0.750 328 E HN 0.300 nan 8.360 nan 0.000 0.477 329 D N 1.825 122.215 120.400 -0.017 0.000 2.472 329 D HA -0.018 4.609 4.640 -0.021 0.000 0.248 329 D C 0.611 176.904 176.300 -0.012 0.000 1.174 329 D CA 0.425 54.415 54.000 -0.016 0.000 0.883 329 D CB 1.088 41.877 40.800 -0.020 0.000 1.149 329 D HN 0.056 nan 8.370 nan 0.000 0.488 330 D N 0.965 121.360 120.400 -0.009 0.000 2.490 330 D HA -0.011 4.617 4.640 -0.021 0.000 0.244 330 D C 0.093 176.388 176.300 -0.008 0.000 0.979 330 D CA 0.446 54.443 54.000 -0.006 0.000 0.924 330 D CB 0.512 41.311 40.800 -0.001 0.000 1.075 330 D HN 0.553 nan 8.370 nan 0.000 0.488 331 C N -0.649 118.646 119.300 -0.010 0.000 3.311 331 C HA 0.763 5.210 4.460 -0.021 0.000 0.325 331 C C -1.204 173.771 174.990 -0.025 0.000 1.352 331 C CA -1.501 57.505 59.018 -0.021 0.000 1.308 331 C CB 0.291 28.019 27.740 -0.020 0.000 1.619 331 C HN 0.240 nan 8.230 nan 0.000 0.469 332 L N 1.456 122.646 121.223 -0.055 0.000 2.322 332 L HA 0.865 5.192 4.340 -0.021 0.000 0.281 332 L C -1.026 175.810 176.870 -0.057 0.000 1.014 332 L CA -0.499 54.307 54.840 -0.056 0.000 0.815 332 L CB 1.108 43.111 42.059 -0.093 0.000 1.247 332 L HN 0.705 nan 8.230 nan 0.000 0.421 333 I N 5.934 126.517 120.570 0.021 0.000 2.355 333 I HA 0.403 4.561 4.170 -0.021 0.000 0.288 333 I C -0.685 175.521 176.117 0.149 0.000 0.999 333 I CA -0.148 61.192 61.300 0.067 0.000 1.163 333 I CB 1.402 39.481 38.000 0.132 0.000 1.316 333 I HN 0.394 nan 8.210 nan 0.000 0.454 334 L N 5.922 127.192 121.223 0.079 0.000 2.317 334 L HA 0.951 5.278 4.340 -0.021 0.000 0.281 334 L C -0.032 176.926 176.870 0.146 0.000 1.024 334 L CA -0.592 54.332 54.840 0.140 0.000 0.810 334 L CB 1.644 43.721 42.059 0.031 0.000 1.240 334 L HN 0.762 nan 8.230 nan 0.000 0.427 335 A N 1.624 124.626 122.820 0.304 0.000 2.612 335 A HA 0.682 4.990 4.320 -0.021 0.000 0.293 335 A C -0.509 177.246 177.584 0.286 0.000 1.075 335 A CA -0.481 51.631 52.037 0.126 0.000 0.680 335 A CB 1.784 20.572 19.000 -0.354 0.000 1.279 335 A HN 0.684 nan 8.150 nan 0.000 0.411 336 S N -0.046 115.710 115.700 0.094 0.000 2.669 336 S HA 0.407 4.864 4.470 -0.021 0.000 0.270 336 S C 0.547 175.248 174.600 0.168 0.000 1.225 336 S CA 0.326 58.619 58.200 0.155 0.000 0.991 336 S CB 0.860 64.112 63.200 0.087 0.000 0.987 336 S HN 0.886 nan 8.310 nan 0.000 0.552 337 D N 0.082 120.620 120.400 0.229 0.000 2.351 337 D HA 0.000 4.628 4.640 -0.021 0.000 0.216 337 D C 1.749 178.104 176.300 0.091 0.000 0.968 337 D CA 1.016 55.159 54.000 0.238 0.000 0.899 337 D CB -1.142 39.776 40.800 0.196 0.000 0.907 337 D HN 0.681 nan 8.370 nan 0.000 0.514 338 G N 0.738 109.555 108.800 0.029 0.000 2.507 338 G HA2 -0.258 3.689 3.960 -0.021 0.000 0.221 338 G HA3 -0.258 3.689 3.960 -0.021 0.000 0.221 338 G C 1.379 176.223 174.900 -0.092 0.000 1.119 338 G CA 0.895 45.980 45.100 -0.024 0.000 0.751 338 G HN 0.355 nan 8.290 nan 0.000 0.574 339 L N -1.159 119.936 121.223 -0.212 0.000 2.189 339 L HA 0.211 4.538 4.340 -0.021 0.000 0.199 339 L C 2.482 179.193 176.870 -0.265 0.000 1.074 339 L CA 1.129 55.759 54.840 -0.350 0.000 0.783 339 L CB -0.906 40.769 42.059 -0.640 0.000 0.955 339 L HN 0.456 nan 8.230 nan 0.000 0.460 340 W N 0.870 122.170 121.300 0.001 0.000 2.402 340 W HA -0.141 4.506 4.660 -0.022 0.000 0.286 340 W C 2.196 178.716 176.519 0.001 0.000 1.221 340 W CA 0.375 57.719 57.345 -0.000 0.000 1.257 340 W CB -0.322 29.138 29.460 -0.001 0.000 1.120 340 W HN 0.208 nan 8.180 nan 0.000 0.551 341 D N 0.263 120.771 120.400 0.181 0.000 2.182 341 D HA -0.155 4.473 4.640 -0.021 0.000 0.201 341 D C 2.169 178.514 176.300 0.075 0.000 0.986 341 D CA 2.065 56.134 54.000 0.115 0.000 0.847 341 D CB -0.301 40.547 40.800 0.079 0.000 0.942 341 D HN 0.287 nan 8.370 nan 0.000 0.467 342 V N -3.262 116.679 119.914 0.045 0.000 3.643 342 V HA 0.317 4.424 4.120 -0.021 0.000 0.280 342 V C 0.611 176.719 176.094 0.023 0.000 1.351 342 V CA -0.122 62.191 62.300 0.021 0.000 1.073 342 V CB 0.124 31.941 31.823 -0.009 0.000 0.863 342 V HN -0.108 nan 8.190 nan 0.000 0.436 343 M N 1.830 121.458 119.600 0.047 0.000 2.446 343 M HA 0.501 4.969 4.480 -0.021 0.000 0.294 343 M C 0.021 176.409 176.300 0.147 0.000 1.158 343 M CA -0.310 55.025 55.300 0.058 0.000 0.899 343 M CB 2.695 35.293 32.600 -0.003 0.000 1.687 343 M HN 0.317 nan 8.290 nan 0.000 0.455 344 T N -1.678 112.951 114.554 0.125 0.000 2.788 344 T HA 0.266 4.603 4.350 -0.021 0.000 0.287 344 T C 0.871 175.697 174.700 0.210 0.000 1.007 344 T CA -0.599 61.590 62.100 0.149 0.000 1.005 344 T CB 0.631 69.550 68.868 0.085 0.000 1.012 344 T HN 0.609 nan 8.240 nan 0.000 0.530 345 N N 0.949 119.762 118.700 0.188 0.000 2.061 345 N HA -0.121 4.606 4.740 -0.021 0.000 0.193 345 N C 1.732 177.330 175.510 0.147 0.000 1.030 345 N CA 1.513 54.684 53.050 0.201 0.000 0.856 345 N CB -0.623 37.897 38.487 0.055 0.000 1.023 345 N HN 0.705 nan 8.380 nan 0.000 0.424 346 E N 0.961 121.216 120.200 0.091 0.000 2.049 346 E HA -0.198 4.140 4.350 -0.021 0.000 0.198 346 E C 1.898 178.541 176.600 0.072 0.000 1.007 346 E CA 1.565 58.005 56.400 0.066 0.000 0.809 346 E CB -0.286 29.441 29.700 0.046 0.000 0.749 346 E HN 0.672 nan 8.360 nan 0.000 0.450 347 E N 0.061 120.307 120.200 0.076 0.000 2.274 347 E HA -0.072 4.266 4.350 -0.021 0.000 0.194 347 E C 1.989 178.630 176.600 0.069 0.000 0.996 347 E CA 0.886 57.325 56.400 0.065 0.000 0.840 347 E CB -0.067 29.665 29.700 0.053 0.000 0.772 347 E HN 0.048 nan 8.360 nan 0.000 0.491 348 V N 1.260 121.228 119.914 0.091 0.000 2.323 348 V HA -0.266 3.842 4.120 -0.021 0.000 0.244 348 V C 2.507 178.648 176.094 0.078 0.000 1.041 348 V CA 1.545 63.886 62.300 0.068 0.000 1.025 348 V CB -0.439 31.443 31.823 0.100 0.000 0.656 348 V HN 0.516 nan 8.190 nan 0.000 0.451 349 C N -0.015 119.344 119.300 0.098 0.000 2.432 349 C HA -0.156 4.292 4.460 -0.021 0.000 0.277 349 C C 2.562 177.583 174.990 0.050 0.000 1.249 349 C CA 0.860 59.921 59.018 0.071 0.000 1.725 349 C CB -1.036 26.743 27.740 0.065 0.000 2.028 349 C HN 0.603 nan 8.230 nan 0.000 0.477 350 D N 0.952 121.382 120.400 0.051 0.000 2.103 350 D HA -0.119 4.509 4.640 -0.021 0.000 0.190 350 D C 2.077 178.402 176.300 0.042 0.000 0.997 350 D CA 1.258 55.283 54.000 0.042 0.000 0.833 350 D CB -0.557 40.269 40.800 0.043 0.000 0.961 350 D HN 0.441 nan 8.370 nan 0.000 0.447 351 L N 0.550 121.814 121.223 0.068 0.000 2.083 351 L HA -0.144 4.183 4.340 -0.021 0.000 0.209 351 L C 2.573 179.468 176.870 0.041 0.000 1.083 351 L CA 1.122 56.017 54.840 0.092 0.000 0.752 351 L CB -0.513 41.682 42.059 0.226 0.000 0.899 351 L HN -0.023 nan 8.230 nan 0.000 0.433 352 A N 0.298 123.145 122.820 0.044 0.000 1.898 352 A HA -0.164 4.144 4.320 -0.021 0.000 0.216 352 A C 2.417 180.003 177.584 0.004 0.000 1.181 352 A CA 1.173 53.222 52.037 0.020 0.000 0.620 352 A CB -0.399 18.613 19.000 0.020 0.000 0.819 352 A HN 0.306 nan 8.150 nan 0.000 0.442 353 R N 0.000 120.507 120.500 0.011 0.000 2.083 353 R HA -0.142 4.185 4.340 -0.021 0.000 0.237 353 R C 2.167 178.471 176.300 0.008 0.000 1.137 353 R CA 1.777 57.885 56.100 0.012 0.000 0.951 353 R CB -0.385 29.924 30.300 0.014 0.000 0.851 353 R HN 0.504 nan 8.270 nan 0.000 0.434 354 K N 0.038 120.431 120.400 -0.011 0.000 2.097 354 K HA -0.052 4.255 4.320 -0.021 0.000 0.205 354 K C 2.180 178.746 176.600 -0.057 0.000 1.050 354 K CA 0.869 57.138 56.287 -0.029 0.000 0.938 354 K CB 0.006 32.480 32.500 -0.042 0.000 0.718 354 K HN 0.049 nan 8.250 nan 0.000 0.442 355 R N 0.685 121.126 120.500 -0.098 0.000 2.115 355 R HA 0.035 4.363 4.340 -0.021 0.000 0.226 355 R C 2.188 178.485 176.300 -0.005 0.000 1.100 355 R CA 0.907 56.933 56.100 -0.124 0.000 0.980 355 R CB -0.366 29.812 30.300 -0.204 0.000 0.875 355 R HN 0.275 nan 8.270 nan 0.000 0.445 356 I N 0.637 121.220 120.570 0.022 0.000 2.233 356 I HA -0.232 3.926 4.170 -0.021 0.000 0.243 356 I C 2.315 178.564 176.117 0.221 0.000 1.093 356 I CA 0.980 62.337 61.300 0.095 0.000 1.380 356 I CB -0.262 37.788 38.000 0.083 0.000 1.067 356 I HN 0.021 nan 8.210 nan 0.000 0.413 357 L N 0.309 121.618 121.223 0.144 0.000 2.012 357 L HA -0.235 4.092 4.340 -0.021 0.000 0.210 357 L C 2.439 179.390 176.870 0.136 0.000 1.073 357 L CA 1.497 56.424 54.840 0.145 0.000 0.748 357 L CB -0.505 41.593 42.059 0.066 0.000 0.891 357 L HN 0.267 nan 8.230 nan 0.000 0.431 358 L N -2.108 119.160 121.223 0.075 0.000 2.456 358 L HA -0.217 4.111 4.340 -0.021 0.000 0.224 358 L C 2.165 179.067 176.870 0.055 0.000 1.148 358 L CA 0.900 55.760 54.840 0.033 0.000 0.825 358 L CB -0.432 41.613 42.059 -0.024 0.000 0.937 358 L HN 0.437 nan 8.230 nan 0.000 0.450 359 W N 0.253 121.496 121.300 -0.094 0.000 2.488 359 W HA -0.086 4.562 4.660 -0.021 0.000 0.304 359 W C 2.516 178.921 176.519 -0.189 0.000 1.175 359 W CA 1.146 58.386 57.345 -0.175 0.000 1.365 359 W CB -0.076 29.218 29.460 -0.277 0.000 1.131 359 W HN 0.103 nan 8.180 nan 0.000 0.520 360 H N -0.265 119.036 119.070 0.385 0.000 2.491 360 H HA -0.059 4.485 4.556 -0.021 0.000 0.290 360 H C 1.937 177.260 175.328 -0.008 0.000 1.050 360 H CA 1.717 57.894 56.048 0.216 0.000 1.309 360 H CB -0.127 29.785 29.762 0.251 0.000 1.392 360 H HN 0.093 nan 8.280 nan 0.000 0.554 361 K N 1.244 121.694 120.400 0.084 0.000 2.217 361 K HA -0.048 4.259 4.320 -0.021 0.000 0.202 361 K C 0.544 177.091 176.600 -0.088 0.000 1.051 361 K CA 0.828 57.116 56.287 0.002 0.000 0.952 361 K CB 0.230 32.736 32.500 0.010 0.000 0.736 361 K HN 0.182 nan 8.250 nan 0.000 0.453 362 K N 1.268 121.554 120.400 -0.191 0.000 2.862 362 K HA 0.130 4.437 4.320 -0.021 0.000 0.229 362 K C -0.544 175.839 176.600 -0.362 0.000 1.107 362 K CA -0.100 56.027 56.287 -0.266 0.000 1.222 362 K CB 0.143 32.449 32.500 -0.323 0.000 1.067 362 K HN 0.157 nan 8.250 nan 0.000 0.464 379 G N 0.515 109.296 108.800 -0.032 0.000 3.651 379 G HA2 0.213 4.160 3.960 -0.021 0.000 0.279 379 G HA3 0.213 4.160 3.960 -0.021 0.000 0.279 379 G C -0.431 174.383 174.900 -0.143 0.000 1.024 379 G CA -0.263 44.829 45.100 -0.014 0.000 0.813 379 G HN 0.350 nan 8.290 nan 0.000 0.518 380 K N 0.660 120.876 120.400 -0.305 0.000 2.376 380 K HA 0.439 4.746 4.320 -0.021 0.000 0.257 380 K C -1.647 174.732 176.600 -0.369 0.000 0.939 380 K CA -0.887 55.040 56.287 -0.600 0.000 0.809 380 K CB 2.320 34.326 32.500 -0.824 0.000 1.121 380 K HN -0.102 nan 8.250 nan 0.000 0.425 381 D N 4.250 124.439 120.400 -0.351 0.000 2.493 381 D HA -0.002 4.625 4.640 -0.021 0.000 0.240 381 D C -1.207 174.863 176.300 -0.382 0.000 1.142 381 D CA -1.637 52.183 54.000 -0.300 0.000 0.872 381 D CB 1.092 41.748 40.800 -0.241 0.000 1.173 381 D HN 0.358 nan 8.370 nan 0.000 0.467 382 P HA -0.101 nan 4.420 nan 0.000 0.219 382 P C 0.817 177.566 177.300 -0.920 0.000 1.150 382 P CA 0.833 63.607 63.100 -0.543 0.000 0.814 382 P CB 0.120 31.578 31.700 -0.402 0.000 0.787 383 A N 0.774 122.788 122.820 -1.343 0.000 1.898 383 A HA 0.013 4.320 4.320 -0.021 0.000 0.216 383 A C 2.501 179.779 177.584 -0.510 0.000 1.181 383 A CA 1.993 53.275 52.037 -1.259 0.000 0.620 383 A CB -1.507 16.810 19.000 -1.137 0.000 0.819 383 A HN 0.212 nan 8.150 nan 0.000 0.442 384 A N -0.977 121.630 122.820 -0.354 0.000 1.877 384 A HA -0.126 4.181 4.320 -0.021 0.000 0.216 384 A C 2.170 179.648 177.584 -0.176 0.000 1.186 384 A CA 2.217 54.136 52.037 -0.197 0.000 0.620 384 A CB -0.539 18.371 19.000 -0.151 0.000 0.822 384 A HN 0.512 nan 8.150 nan 0.000 0.443 385 M N 0.228 119.694 119.600 -0.222 0.000 2.195 385 M HA -0.138 4.329 4.480 -0.021 0.000 0.260 385 M C 2.267 178.497 176.300 -0.117 0.000 1.066 385 M CA 2.079 57.280 55.300 -0.166 0.000 1.089 385 M CB -0.492 31.989 32.600 -0.198 0.000 1.377 385 M HN 0.464 nan 8.290 nan 0.000 0.411 386 S N -0.562 115.044 115.700 -0.157 0.000 2.383 386 S HA -0.033 4.424 4.470 -0.021 0.000 0.227 386 S C 2.033 176.627 174.600 -0.010 0.000 1.026 386 S CA 1.259 59.419 58.200 -0.068 0.000 0.981 386 S CB -0.478 62.676 63.200 -0.075 0.000 0.818 386 S HN 0.604 nan 8.310 nan 0.000 0.472 387 A N 1.408 124.200 122.820 -0.047 0.000 1.902 387 A HA 0.255 4.562 4.320 -0.021 0.000 0.217 387 A C 2.490 180.095 177.584 0.036 0.000 1.181 387 A CA 1.793 53.831 52.037 0.002 0.000 0.623 387 A CB -1.402 17.580 19.000 -0.030 0.000 0.818 387 A HN 0.793 nan 8.150 nan 0.000 0.443 388 A N -0.100 122.715 122.820 -0.008 0.000 1.877 388 A HA -0.166 4.141 4.320 -0.021 0.000 0.216 388 A C 1.918 179.501 177.584 -0.002 0.000 1.186 388 A CA 1.645 53.672 52.037 -0.017 0.000 0.620 388 A CB -0.571 18.413 19.000 -0.026 0.000 0.822 388 A HN 0.622 nan 8.150 nan 0.000 0.443 389 E N -1.701 118.509 120.200 0.015 0.000 2.077 389 E HA -0.225 4.112 4.350 -0.021 0.000 0.193 389 E C 1.883 178.509 176.600 0.044 0.000 0.989 389 E CA 1.534 57.947 56.400 0.021 0.000 0.800 389 E CB -0.325 29.393 29.700 0.031 0.000 0.746 389 E HN 0.786 nan 8.360 nan 0.000 0.452 390 Y N 1.217 121.493 120.300 -0.040 0.000 2.242 390 Y HA -0.170 4.367 4.550 -0.021 0.000 0.291 390 Y C 1.921 177.792 175.900 -0.049 0.000 1.137 390 Y CA 1.118 59.197 58.100 -0.034 0.000 1.181 390 Y CB 0.015 38.462 38.460 -0.021 0.000 0.989 390 Y HN -0.044 nan 8.280 nan 0.000 0.527 391 L N -1.154 120.091 121.223 0.037 0.000 2.046 391 L HA -0.242 4.085 4.340 -0.021 0.000 0.208 391 L C 2.822 179.600 176.870 -0.153 0.000 1.077 391 L CA 1.610 56.402 54.840 -0.079 0.000 0.747 391 L CB -0.805 41.207 42.059 -0.078 0.000 0.896 391 L HN 0.201 nan 8.230 nan 0.000 0.432 392 S N -0.056 115.572 115.700 -0.120 0.000 2.348 392 S HA -0.216 4.241 4.470 -0.021 0.000 0.221 392 S C 2.017 176.540 174.600 -0.129 0.000 1.033 392 S CA 1.539 59.671 58.200 -0.113 0.000 1.010 392 S CB -0.016 63.141 63.200 -0.073 0.000 0.891 392 S HN 0.299 nan 8.310 nan 0.000 0.442 393 K N 0.232 120.543 120.400 -0.148 0.000 2.063 393 K HA -0.038 4.269 4.320 -0.021 0.000 0.208 393 K C 2.338 178.803 176.600 -0.225 0.000 1.048 393 K CA 1.511 57.695 56.287 -0.172 0.000 0.928 393 K CB -0.210 32.181 32.500 -0.183 0.000 0.713 393 K HN 0.326 nan 8.250 nan 0.000 0.442 394 M N 0.330 119.731 119.600 -0.332 0.000 2.175 394 M HA -0.080 4.388 4.480 -0.021 0.000 0.264 394 M C 2.366 178.560 176.300 -0.176 0.000 1.063 394 M CA 1.361 56.484 55.300 -0.294 0.000 1.119 394 M CB -0.920 31.461 32.600 -0.365 0.000 1.377 394 M HN 0.207 nan 8.290 nan 0.000 0.415 395 A N 0.521 123.244 122.820 -0.162 0.000 1.917 395 A HA -0.196 4.111 4.320 -0.021 0.000 0.219 395 A C 2.246 179.775 177.584 -0.092 0.000 1.182 395 A CA 1.573 53.536 52.037 -0.123 0.000 0.633 395 A CB -1.001 17.919 19.000 -0.133 0.000 0.819 395 A HN 0.492 nan 8.150 nan 0.000 0.448 396 L N -0.933 120.235 121.223 -0.092 0.000 2.017 396 L HA -0.270 4.057 4.340 -0.021 0.000 0.208 396 L C 2.920 179.753 176.870 -0.061 0.000 1.073 396 L CA 1.767 56.567 54.840 -0.067 0.000 0.745 396 L CB -0.697 41.324 42.059 -0.064 0.000 0.894 396 L HN 0.474 nan 8.230 nan 0.000 0.432 397 Q N -0.102 119.651 119.800 -0.078 0.000 2.170 397 Q HA -0.182 4.145 4.340 -0.021 0.000 0.203 397 Q C 1.958 177.927 176.000 -0.051 0.000 0.976 397 Q CA 1.006 56.770 55.803 -0.065 0.000 0.858 397 Q CB -0.076 28.612 28.738 -0.082 0.000 0.907 397 Q HN 0.367 nan 8.270 nan 0.000 0.433 398 K N -0.673 119.693 120.400 -0.056 0.000 2.504 398 K HA -0.015 4.292 4.320 -0.021 0.000 0.195 398 K C 1.030 177.614 176.600 -0.027 0.000 1.036 398 K CA 0.887 57.150 56.287 -0.039 0.000 0.984 398 K CB 0.513 32.987 32.500 -0.043 0.000 0.788 398 K HN 0.425 nan 8.250 nan 0.000 0.488 399 G N 1.328 110.110 108.800 -0.029 0.000 2.148 399 G HA2 -0.228 3.719 3.960 -0.021 0.000 0.203 399 G HA3 -0.228 3.719 3.960 -0.021 0.000 0.203 399 G C 0.069 174.960 174.900 -0.015 0.000 0.993 399 G CA 0.317 45.406 45.100 -0.019 0.000 0.661 399 G HN 0.267 nan 8.290 nan 0.000 0.518 400 S N 0.968 116.654 115.700 -0.023 0.000 2.498 400 S HA 0.443 4.900 4.470 -0.021 0.000 0.281 400 S C 1.355 175.948 174.600 -0.012 0.000 1.265 400 S CA 0.670 58.860 58.200 -0.017 0.000 1.071 400 S CB 0.437 63.618 63.200 -0.032 0.000 0.894 400 S HN 0.608 nan 8.310 nan 0.000 0.491 401 K N 3.350 123.750 120.400 -0.000 0.000 2.576 401 K HA 0.270 4.577 4.320 -0.021 0.000 0.209 401 K C -0.556 176.050 176.600 0.010 0.000 1.049 401 K CA -0.420 55.869 56.287 0.003 0.000 1.140 401 K CB -0.170 32.334 32.500 0.007 0.000 0.871 401 K HN 0.506 nan 8.250 nan 0.000 0.479 402 D N 0.977 121.382 120.400 0.009 0.000 2.392 402 D HA 0.239 4.866 4.640 -0.021 0.000 0.246 402 D C -0.803 175.504 176.300 0.012 0.000 1.013 402 D CA -0.671 53.341 54.000 0.019 0.000 0.993 402 D CB 1.045 41.862 40.800 0.028 0.000 1.219 402 D HN 0.140 nan 8.370 nan 0.000 0.538 403 N N 0.368 119.082 118.700 0.023 0.000 2.412 403 N HA 0.182 4.909 4.740 -0.021 0.000 0.254 403 N C -0.502 175.011 175.510 0.006 0.000 1.232 403 N CA 0.289 53.351 53.050 0.019 0.000 0.880 403 N CB 0.684 39.192 38.487 0.036 0.000 1.076 403 N HN 0.293 nan 8.380 nan 0.000 0.458 404 I N 1.097 121.660 120.570 -0.012 0.000 2.418 404 I HA 0.268 4.425 4.170 -0.021 0.000 0.287 404 I C -0.510 175.586 176.117 -0.035 0.000 1.008 404 I CA -0.454 60.822 61.300 -0.041 0.000 1.104 404 I CB 1.779 39.739 38.000 -0.066 0.000 1.264 404 I HN 0.346 nan 8.210 nan 0.000 0.438 405 S N 4.808 120.482 115.700 -0.044 0.000 2.614 405 S HA 0.698 5.155 4.470 -0.021 0.000 0.288 405 S C -0.749 173.814 174.600 -0.061 0.000 1.137 405 S CA -0.592 57.591 58.200 -0.028 0.000 0.992 405 S CB 2.230 65.434 63.200 0.006 0.000 1.026 405 S HN 0.297 nan 8.310 nan 0.000 0.486 406 V N 3.531 123.410 119.914 -0.057 0.000 2.569 406 V HA 0.507 4.614 4.120 -0.021 0.000 0.301 406 V C -0.748 175.326 176.094 -0.033 0.000 1.044 406 V CA -0.696 61.556 62.300 -0.080 0.000 0.874 406 V CB 1.923 33.670 31.823 -0.127 0.000 1.002 406 V HN 0.646 nan 8.190 nan 0.000 0.424 407 V N 5.352 125.250 119.914 -0.027 0.000 2.417 407 V HA 0.556 4.663 4.120 -0.021 0.000 0.291 407 V C -0.283 175.768 176.094 -0.071 0.000 1.024 407 V CA -0.576 61.712 62.300 -0.021 0.000 0.861 407 V CB 1.991 33.801 31.823 -0.020 0.000 0.985 407 V HN 0.615 nan 8.190 nan 0.000 0.436 408 V N 5.736 125.613 119.914 -0.061 0.000 2.409 408 V HA 0.472 4.579 4.120 -0.021 0.000 0.291 408 V C -0.303 175.719 176.094 -0.120 0.000 1.020 408 V CA -0.573 61.675 62.300 -0.087 0.000 0.848 408 V CB 1.982 33.771 31.823 -0.057 0.000 0.990 408 V HN 0.610 nan 8.190 nan 0.000 0.430 409 V N 3.610 123.411 119.914 -0.189 0.000 2.357 409 V HA 0.343 4.451 4.120 -0.021 0.000 0.284 409 V C -0.062 175.977 176.094 -0.093 0.000 1.018 409 V CA -0.639 61.536 62.300 -0.208 0.000 0.841 409 V CB 1.697 33.248 31.823 -0.454 0.000 0.991 409 V HN 0.868 nan 8.190 nan 0.000 0.437 410 D N 4.394 124.768 120.400 -0.042 0.000 2.358 410 D HA 0.151 4.778 4.640 -0.021 0.000 0.258 410 D C 0.666 176.966 176.300 0.001 0.000 1.223 410 D CA 0.135 54.125 54.000 -0.017 0.000 0.886 410 D CB 1.305 42.101 40.800 -0.006 0.000 1.120 410 D HN 0.503 nan 8.370 nan 0.000 0.482 411 L N 2.704 123.925 121.223 -0.003 0.000 2.592 411 L HA 0.123 4.450 4.340 -0.021 0.000 0.227 411 L C 0.819 177.694 176.870 0.009 0.000 1.127 411 L CA -0.005 54.842 54.840 0.011 0.000 0.884 411 L CB -0.048 42.012 42.059 0.002 0.000 1.065 411 L HN 0.052 nan 8.230 nan 0.000 0.457 412 K N 0.225 120.623 120.400 -0.005 0.000 2.172 412 K HA 0.370 4.678 4.320 -0.021 0.000 0.276 412 K C 1.057 177.645 176.600 -0.020 0.000 1.013 412 K CA 0.121 56.397 56.287 -0.019 0.000 0.913 412 K CB 1.544 34.020 32.500 -0.040 0.000 1.055 412 K HN -0.026 nan 8.250 nan 0.000 0.461 413 G N 3.682 112.472 108.800 -0.017 0.000 2.900 413 G HA2 -0.156 3.791 3.960 -0.021 0.000 0.212 413 G HA3 -0.156 3.791 3.960 -0.021 0.000 0.212 413 G C 0.302 175.186 174.900 -0.026 0.000 1.359 413 G CA 1.103 46.195 45.100 -0.013 0.000 0.800 413 G HN 0.573 nan 8.290 nan 0.000 0.680 414 I N 0.000 120.543 120.570 -0.045 0.000 2.984 414 I HA 0.000 4.157 4.170 -0.021 0.000 0.288 414 I CA 0.000 61.261 61.300 -0.064 0.000 1.566 414 I CB 0.000 37.985 38.000 -0.025 0.000 1.214 414 I HN 0.000 nan 8.210 nan 0.000 0.494