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 2f8d_1_A DATA FIRST_RESID 89 DATA SEQUENCE EKTIRIGFVG SLLFGLLPRI IHLYRQAHPN LRIELYEMGT KAQTEALKEG DATA SEQUENCE RIDAGFGRLK ISDPAIKRTL LRNERLMVAV HASHPLNQMK DKGVHLNDLI DATA SEQUENCE DEKILLYPSS PKPNFSTHVM NIFSDHGLEP TKINEVREVQ LALGLVAAGE DATA SEQUENCE GISLVPASTQ SIQLFNLSYV PLLDPDAITP IYIAVRNMEE STYIYSLYET DATA SEQUENCE IRQIYAYEGF TEPPNWLEHH H 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 89 E HA 0.000 nan 4.350 nan 0.000 0.291 89 E C 0.000 176.577 176.600 -0.038 0.000 1.382 89 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 89 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 90 K N 2.308 122.670 120.400 -0.062 0.000 2.339 90 K HA 0.247 4.567 4.320 0.001 0.000 0.286 90 K C -1.333 175.169 176.600 -0.164 0.000 1.050 90 K CA 0.555 56.765 56.287 -0.128 0.000 0.956 90 K CB 1.106 33.492 32.500 -0.190 0.000 0.990 90 K HN 0.094 nan 8.250 nan 0.000 0.475 91 T N 5.551 120.020 114.554 -0.142 0.000 2.807 91 T HA 0.491 4.842 4.350 0.001 0.000 0.279 91 T C -0.591 174.045 174.700 -0.106 0.000 0.993 91 T CA -0.728 61.313 62.100 -0.099 0.000 0.970 91 T CB 0.685 69.537 68.868 -0.027 0.000 0.950 91 T HN 0.328 nan 8.240 nan 0.000 0.441 92 I N 3.328 123.855 120.570 -0.071 0.000 2.406 92 I HA 0.440 4.610 4.170 0.001 0.000 0.290 92 I C 0.231 176.402 176.117 0.090 0.000 0.999 92 I CA -0.778 60.523 61.300 0.003 0.000 1.124 92 I CB 1.761 39.785 38.000 0.041 0.000 1.289 92 I HN 0.492 nan 8.210 nan 0.000 0.441 93 R N 6.525 127.100 120.500 0.124 0.000 2.445 93 R HA 0.750 5.091 4.340 0.001 0.000 0.308 93 R C -0.920 175.509 176.300 0.215 0.000 0.961 93 R CA -0.688 55.543 56.100 0.218 0.000 0.862 93 R CB 2.383 32.840 30.300 0.261 0.000 1.144 93 R HN 0.469 nan 8.270 nan 0.000 0.447 94 I N 1.358 122.097 120.570 0.281 0.000 2.447 94 I HA 0.341 4.511 4.170 0.001 0.000 0.287 94 I C 0.323 176.671 176.117 0.384 0.000 1.023 94 I CA -0.669 60.796 61.300 0.276 0.000 1.083 94 I CB 2.310 40.487 38.000 0.296 0.000 1.245 94 I HN 0.677 nan 8.210 nan 0.000 0.434 95 G N 5.813 114.781 108.800 0.280 0.000 2.367 95 G HA2 0.686 4.646 3.960 0.001 0.000 0.314 95 G HA3 0.686 4.646 3.960 0.001 0.000 0.314 95 G C -1.062 174.042 174.900 0.339 0.000 1.130 95 G CA -0.236 45.011 45.100 0.246 0.000 0.864 95 G HN 0.550 nan 8.290 nan 0.000 0.486 96 F N 0.278 120.334 119.950 0.176 0.000 2.662 96 F HA 0.733 5.260 4.527 0.001 0.000 0.312 96 F C -1.145 174.731 175.800 0.125 0.000 1.113 96 F CA -1.588 56.526 58.000 0.191 0.000 0.951 96 F CB 1.391 40.511 39.000 0.201 0.000 1.344 96 F HN 0.387 nan 8.300 nan 0.000 0.462 97 V N 2.504 122.579 119.914 0.269 0.000 2.439 97 V HA 0.403 4.524 4.120 0.001 0.000 0.282 97 V C 1.236 177.487 176.094 0.262 0.000 1.039 97 V CA 0.368 62.752 62.300 0.141 0.000 0.913 97 V CB 1.075 32.982 31.823 0.140 0.000 0.983 97 V HN 1.129 nan 8.190 nan 0.000 0.460 98 G N 3.418 112.304 108.800 0.143 0.000 2.556 98 G HA2 -0.311 3.650 3.960 0.001 0.000 0.220 98 G HA3 -0.311 3.650 3.960 0.001 0.000 0.220 98 G C 1.756 176.709 174.900 0.089 0.000 1.156 98 G CA 1.498 46.701 45.100 0.171 0.000 0.766 98 G HN 0.889 nan 8.290 nan 0.000 0.583 99 S N 0.688 116.441 115.700 0.088 0.000 2.419 99 S HA -0.033 4.437 4.470 0.001 0.000 0.235 99 S C 2.283 176.928 174.600 0.075 0.000 1.019 99 S CA 1.279 59.539 58.200 0.101 0.000 0.982 99 S CB -0.419 62.813 63.200 0.053 0.000 0.789 99 S HN 0.340 nan 8.310 nan 0.000 0.490 100 L N 0.545 121.809 121.223 0.068 0.000 2.353 100 L HA 0.042 4.383 4.340 0.001 0.000 0.220 100 L C 2.266 179.098 176.870 -0.064 0.000 1.133 100 L CA 0.677 55.534 54.840 0.028 0.000 0.798 100 L CB -0.687 41.409 42.059 0.062 0.000 0.922 100 L HN 0.340 nan 8.230 nan 0.000 0.445 101 L N -1.412 119.722 121.223 -0.148 0.000 2.362 101 L HA -0.165 4.176 4.340 0.001 0.000 0.219 101 L C 2.067 178.789 176.870 -0.246 0.000 1.134 101 L CA 0.868 55.544 54.840 -0.274 0.000 0.807 101 L CB -0.337 41.514 42.059 -0.346 0.000 0.927 101 L HN 0.187 nan 8.230 nan 0.000 0.447 102 F N -0.314 119.612 119.950 -0.041 0.000 2.615 102 F HA 0.117 4.644 4.527 0.001 0.000 0.297 102 F C 1.920 177.685 175.800 -0.059 0.000 1.124 102 F CA 0.143 58.113 58.000 -0.050 0.000 1.451 102 F CB -0.820 38.149 39.000 -0.051 0.000 1.103 102 F HN -0.063 nan 8.300 nan 0.000 0.569 103 G N -0.347 108.513 108.800 0.100 0.000 2.829 103 G HA2 0.284 4.244 3.960 0.001 0.000 0.173 103 G HA3 0.284 4.244 3.960 0.001 0.000 0.173 103 G C 0.805 175.710 174.900 0.009 0.000 1.476 103 G CA -0.408 44.718 45.100 0.043 0.000 1.072 103 G HN 0.101 nan 8.290 nan 0.000 0.577 104 L N 0.099 121.326 121.223 0.007 0.000 2.558 104 L HA 0.176 4.516 4.340 0.001 0.000 0.225 104 L C 2.459 179.287 176.870 -0.070 0.000 1.128 104 L CA -0.201 54.646 54.840 0.011 0.000 0.868 104 L CB -0.075 42.051 42.059 0.112 0.000 1.006 104 L HN 0.313 nan 8.230 nan 0.000 0.454 105 L N 1.458 122.594 121.223 -0.146 0.000 1.990 105 L HA -0.149 4.191 4.340 0.001 0.000 0.213 105 L C -0.438 176.311 176.870 -0.200 0.000 1.072 105 L CA 2.401 57.089 54.840 -0.255 0.000 0.755 105 L CB -1.309 40.556 42.059 -0.323 0.000 0.889 105 L HN 0.113 nan 8.230 nan 0.000 0.432 106 P HA -0.193 nan 4.420 nan 0.000 0.215 106 P C 1.568 178.841 177.300 -0.045 0.000 1.153 106 P CA 1.534 64.561 63.100 -0.121 0.000 0.853 106 P CB -0.179 31.450 31.700 -0.118 0.000 0.788 107 R N -0.173 120.304 120.500 -0.040 0.000 2.091 107 R HA -0.117 4.224 4.340 0.001 0.000 0.238 107 R C 2.197 178.518 176.300 0.035 0.000 1.136 107 R CA 1.457 57.558 56.100 0.001 0.000 0.959 107 R CB -0.823 29.470 30.300 -0.012 0.000 0.856 107 R HN 0.146 nan 8.270 nan 0.000 0.437 108 I N 0.712 121.275 120.570 -0.012 0.000 2.179 108 I HA -0.300 3.871 4.170 0.001 0.000 0.242 108 I C 2.122 178.260 176.117 0.035 0.000 1.088 108 I CA 0.857 62.146 61.300 -0.019 0.000 1.357 108 I CB -0.217 37.706 38.000 -0.129 0.000 1.051 108 I HN 0.185 nan 8.210 nan 0.000 0.409 109 I N 0.300 120.877 120.570 0.012 0.000 2.163 109 I HA -0.335 3.835 4.170 0.001 0.000 0.243 109 I C 2.606 178.813 176.117 0.150 0.000 1.085 109 I CA 1.961 63.319 61.300 0.097 0.000 1.347 109 I CB -1.663 36.352 38.000 0.024 0.000 1.044 109 I HN 0.340 nan 8.210 nan 0.000 0.408 110 H N 0.539 119.627 119.070 0.029 0.000 2.353 110 H HA -0.161 4.396 4.556 0.001 0.000 0.300 110 H C 2.027 177.378 175.328 0.038 0.000 1.090 110 H CA 1.542 57.602 56.048 0.020 0.000 1.327 110 H CB -0.031 29.722 29.762 -0.014 0.000 1.383 110 H HN 0.117 nan 8.280 nan 0.000 0.508 111 L N -0.483 120.804 121.223 0.107 0.000 2.056 111 L HA -0.151 4.189 4.340 0.001 0.000 0.207 111 L C 1.996 178.906 176.870 0.066 0.000 1.078 111 L CA 1.628 56.506 54.840 0.064 0.000 0.749 111 L CB -1.058 41.056 42.059 0.092 0.000 0.901 111 L HN 0.344 nan 8.230 nan 0.000 0.433 112 Y N 0.502 120.797 120.300 -0.008 0.000 2.114 112 Y HA -0.327 4.223 4.550 0.001 0.000 0.282 112 Y C 2.860 178.794 175.900 0.057 0.000 1.165 112 Y CA 2.142 60.271 58.100 0.048 0.000 1.148 112 Y CB -0.397 38.111 38.460 0.080 0.000 0.972 112 Y HN 0.151 nan 8.280 nan 0.000 0.504 113 R N -0.339 120.125 120.500 -0.060 0.000 2.119 113 R HA -0.235 4.106 4.340 0.001 0.000 0.246 113 R C 2.203 178.380 176.300 -0.205 0.000 1.146 113 R CA 2.014 58.008 56.100 -0.177 0.000 0.962 113 R CB -0.083 30.091 30.300 -0.211 0.000 0.863 113 R HN 0.404 nan 8.270 nan 0.000 0.442 114 Q N -0.711 118.962 119.800 -0.212 0.000 2.172 114 Q HA -0.030 4.310 4.340 0.001 0.000 0.200 114 Q C 2.000 177.881 176.000 -0.200 0.000 0.964 114 Q CA 1.459 57.152 55.803 -0.183 0.000 0.855 114 Q CB -0.265 28.386 28.738 -0.145 0.000 0.918 114 Q HN 0.393 nan 8.270 nan 0.000 0.444 115 A N 1.005 123.662 122.820 -0.272 0.000 2.015 115 A HA -0.122 4.198 4.320 0.001 0.000 0.219 115 A C 0.557 177.701 177.584 -0.733 0.000 1.163 115 A CA 0.941 52.685 52.037 -0.489 0.000 0.646 115 A CB -0.213 18.450 19.000 -0.562 0.000 0.806 115 A HN 0.320 nan 8.150 nan 0.000 0.448 116 H N -1.272 117.688 119.070 -0.183 0.000 2.429 116 H HA 0.191 4.748 4.556 0.001 0.000 0.231 116 H C -2.232 173.022 175.328 -0.123 0.000 1.416 116 H CA -1.435 54.532 56.048 -0.135 0.000 1.443 116 H CB 0.510 30.172 29.762 -0.166 0.000 1.591 116 H HN 0.322 nan 8.280 nan 0.000 0.507 117 P HA -0.146 nan 4.420 nan 0.000 0.225 117 P C 0.947 178.241 177.300 -0.011 0.000 1.148 117 P CA 0.950 64.029 63.100 -0.036 0.000 0.779 117 P CB 0.181 31.856 31.700 -0.042 0.000 0.780 118 N N -0.636 118.077 118.700 0.021 0.000 2.331 118 N HA -0.069 4.672 4.740 0.001 0.000 0.180 118 N C 0.663 176.169 175.510 -0.006 0.000 1.019 118 N CA 0.161 53.224 53.050 0.022 0.000 0.881 118 N CB -0.908 37.615 38.487 0.059 0.000 0.972 118 N HN 0.084 nan 8.380 nan 0.000 0.435 119 L N 1.217 122.429 121.223 -0.018 0.000 2.326 119 L HA 0.267 4.607 4.340 0.001 0.000 0.278 119 L C 0.089 176.911 176.870 -0.079 0.000 1.092 119 L CA -0.666 54.118 54.840 -0.093 0.000 0.810 119 L CB 0.872 42.833 42.059 -0.162 0.000 1.153 119 L HN 0.136 nan 8.230 nan 0.000 0.439 120 R N 5.659 126.110 120.500 -0.082 0.000 2.234 120 R HA 0.456 4.797 4.340 0.001 0.000 0.324 120 R C -1.219 175.060 176.300 -0.034 0.000 1.054 120 R CA -0.372 55.700 56.100 -0.048 0.000 0.912 120 R CB 0.321 30.599 30.300 -0.036 0.000 1.030 120 R HN 0.728 nan 8.270 nan 0.000 0.455 121 I N 4.266 124.831 120.570 -0.008 0.000 2.355 121 I HA 0.210 4.381 4.170 0.001 0.000 0.288 121 I C -0.299 175.824 176.117 0.010 0.000 0.999 121 I CA -0.412 60.907 61.300 0.032 0.000 1.163 121 I CB 1.848 39.894 38.000 0.076 0.000 1.316 121 I HN 0.502 nan 8.210 nan 0.000 0.454 122 E N 7.081 127.291 120.200 0.017 0.000 2.151 122 E HA 0.561 4.912 4.350 0.001 0.000 0.275 122 E C -1.131 175.380 176.600 -0.148 0.000 0.936 122 E CA -0.630 55.712 56.400 -0.097 0.000 0.777 122 E CB 2.091 31.778 29.700 -0.021 0.000 1.108 122 E HN 0.439 nan 8.360 nan 0.000 0.401 123 L N 3.685 124.742 121.223 -0.275 0.000 2.322 123 L HA 0.483 4.824 4.340 0.001 0.000 0.281 123 L C -1.109 175.612 176.870 -0.248 0.000 1.014 123 L CA -0.904 53.907 54.840 -0.049 0.000 0.815 123 L CB 0.659 42.780 42.059 0.103 0.000 1.247 123 L HN 0.531 nan 8.230 nan 0.000 0.421 124 Y N 0.903 121.365 120.300 0.271 0.000 2.346 124 Y HA 0.247 4.798 4.550 0.001 0.000 0.332 124 Y C 0.078 175.729 175.900 -0.415 0.000 0.985 124 Y CA -0.743 57.363 58.100 0.010 0.000 1.112 124 Y CB 1.793 40.247 38.460 -0.010 0.000 1.170 124 Y HN 0.496 nan 8.280 nan 0.000 0.447 125 E N 6.005 125.896 120.200 -0.516 0.000 2.299 125 E HA 0.390 4.740 4.350 0.001 0.000 0.272 125 E C -0.910 175.482 176.600 -0.347 0.000 1.043 125 E CA -0.029 55.851 56.400 -0.868 0.000 0.895 125 E CB 0.375 29.751 29.700 -0.539 0.000 1.011 125 E HN 0.736 nan 8.360 nan 0.000 0.432 126 M N 1.732 121.149 119.600 -0.305 0.000 2.534 126 M HA 0.491 4.971 4.480 0.001 0.000 0.280 126 M C -0.129 176.123 176.300 -0.079 0.000 1.217 126 M CA -1.091 54.131 55.300 -0.129 0.000 0.893 126 M CB 1.275 33.827 32.600 -0.080 0.000 1.730 126 M HN 0.331 nan 8.290 nan 0.000 0.483 127 G N 0.544 109.321 108.800 -0.039 0.000 2.651 127 G HA2 0.401 4.362 3.960 0.001 0.000 0.260 127 G HA3 0.401 4.362 3.960 0.001 0.000 0.260 127 G C 0.332 175.230 174.900 -0.002 0.000 1.216 127 G CA -0.207 44.890 45.100 -0.006 0.000 0.913 127 G HN 0.849 nan 8.290 nan 0.000 0.535 128 T N -0.086 114.475 114.554 0.012 0.000 2.788 128 T HA -0.107 4.243 4.350 0.001 0.000 0.268 128 T C 2.391 177.081 174.700 -0.016 0.000 1.044 128 T CA 1.204 63.305 62.100 0.003 0.000 1.139 128 T CB -0.122 68.751 68.868 0.008 0.000 0.867 128 T HN 0.382 nan 8.240 nan 0.000 0.454 129 K N 1.259 121.651 120.400 -0.013 0.000 2.026 129 K HA 0.005 4.325 4.320 0.001 0.000 0.208 129 K C 2.491 179.075 176.600 -0.027 0.000 1.048 129 K CA 1.513 57.788 56.287 -0.020 0.000 0.929 129 K CB -0.550 31.942 32.500 -0.013 0.000 0.713 129 K HN 0.323 nan 8.250 nan 0.000 0.439 130 A N 1.073 123.876 122.820 -0.028 0.000 1.969 130 A HA -0.172 4.149 4.320 0.001 0.000 0.218 130 A C 2.109 179.665 177.584 -0.046 0.000 1.169 130 A CA 1.318 53.331 52.037 -0.040 0.000 0.635 130 A CB -0.369 18.605 19.000 -0.044 0.000 0.810 130 A HN 0.461 nan 8.150 nan 0.000 0.445 131 Q N -0.884 118.894 119.800 -0.037 0.000 2.084 131 Q HA -0.129 4.211 4.340 0.001 0.000 0.202 131 Q C 2.192 178.166 176.000 -0.044 0.000 0.978 131 Q CA 1.952 57.732 55.803 -0.037 0.000 0.844 131 Q CB -0.380 28.344 28.738 -0.023 0.000 0.898 131 Q HN 0.675 nan 8.270 nan 0.000 0.426 132 T N 1.033 115.561 114.554 -0.043 0.000 2.652 132 T HA -0.182 4.168 4.350 0.001 0.000 0.267 132 T C 1.534 176.208 174.700 -0.043 0.000 1.039 132 T CA 1.551 63.623 62.100 -0.046 0.000 1.153 132 T CB -0.230 68.611 68.868 -0.045 0.000 0.863 132 T HN 0.332 nan 8.240 nan 0.000 0.428 133 E N 0.944 121.119 120.200 -0.042 0.000 2.058 133 E HA -0.102 4.249 4.350 0.001 0.000 0.194 133 E C 2.550 179.122 176.600 -0.047 0.000 0.997 133 E CA 1.078 57.453 56.400 -0.042 0.000 0.801 133 E CB -0.261 29.415 29.700 -0.041 0.000 0.746 133 E HN 0.473 nan 8.360 nan 0.000 0.450 134 A N 1.126 123.911 122.820 -0.057 0.000 1.877 134 A HA -0.185 4.136 4.320 0.001 0.000 0.216 134 A C 2.217 179.769 177.584 -0.052 0.000 1.186 134 A CA 1.148 53.143 52.037 -0.069 0.000 0.620 134 A CB -0.785 18.160 19.000 -0.092 0.000 0.822 134 A HN 0.147 nan 8.150 nan 0.000 0.443 135 L N -0.463 120.733 121.223 -0.045 0.000 1.990 135 L HA -0.276 4.064 4.340 0.001 0.000 0.213 135 L C 2.665 179.518 176.870 -0.029 0.000 1.072 135 L CA 2.050 56.869 54.840 -0.035 0.000 0.755 135 L CB -0.449 41.585 42.059 -0.042 0.000 0.889 135 L HN 0.393 nan 8.230 nan 0.000 0.432 136 K N -0.135 120.246 120.400 -0.032 0.000 2.097 136 K HA -0.189 4.132 4.320 0.001 0.000 0.206 136 K C 1.667 178.253 176.600 -0.023 0.000 1.049 136 K CA 1.407 57.679 56.287 -0.026 0.000 0.933 136 K CB -0.128 32.356 32.500 -0.028 0.000 0.717 136 K HN 0.422 nan 8.250 nan 0.000 0.442 137 E N -0.511 119.672 120.200 -0.029 0.000 2.489 137 E HA 0.033 4.383 4.350 0.001 0.000 0.193 137 E C 0.670 177.254 176.600 -0.026 0.000 1.057 137 E CA 0.178 56.561 56.400 -0.028 0.000 0.866 137 E CB 0.463 30.141 29.700 -0.036 0.000 0.916 137 E HN 0.469 nan 8.360 nan 0.000 0.500 138 G N 1.795 110.582 108.800 -0.022 0.000 2.155 138 G HA2 -0.376 3.584 3.960 0.001 0.000 0.257 138 G HA3 -0.376 3.584 3.960 0.001 0.000 0.257 138 G C 0.946 175.832 174.900 -0.024 0.000 0.983 138 G CA 0.539 45.630 45.100 -0.015 0.000 0.676 138 G HN 0.273 nan 8.290 nan 0.000 0.528 139 R N -0.324 120.147 120.500 -0.047 0.000 2.200 139 R HA 0.323 4.663 4.340 0.001 0.000 0.208 139 R C 1.573 177.821 176.300 -0.087 0.000 1.033 139 R CA 1.328 57.379 56.100 -0.082 0.000 1.000 139 R CB 0.031 30.257 30.300 -0.123 0.000 0.906 139 R HN 0.777 nan 8.270 nan 0.000 0.462 140 I N -3.884 116.657 120.570 -0.048 0.000 3.145 140 I HA 0.375 4.545 4.170 0.001 0.000 0.313 140 I C -0.508 175.618 176.117 0.016 0.000 1.122 140 I CA -0.908 60.396 61.300 0.007 0.000 0.987 140 I CB 2.367 40.378 38.000 0.018 0.000 1.236 140 I HN -0.280 nan 8.210 nan 0.000 0.453 141 D N 1.843 122.266 120.400 0.038 0.000 2.454 141 D HA 0.391 5.031 4.640 0.001 0.000 0.219 141 D C 0.273 176.577 176.300 0.007 0.000 1.081 141 D CA 0.458 54.479 54.000 0.035 0.000 0.867 141 D CB 1.520 42.355 40.800 0.060 0.000 1.054 141 D HN 0.685 nan 8.370 nan 0.000 0.500 142 A N 0.250 123.052 122.820 -0.030 0.000 2.547 142 A HA 0.660 4.980 4.320 0.001 0.000 0.297 142 A C -0.543 176.902 177.584 -0.230 0.000 1.056 142 A CA -0.424 51.515 52.037 -0.163 0.000 0.688 142 A CB 1.990 20.860 19.000 -0.217 0.000 1.282 142 A HN 0.012 nan 8.150 nan 0.000 0.400 143 G N 0.346 108.939 108.800 -0.346 0.000 2.590 143 G HA2 0.637 4.597 3.960 0.001 0.000 0.310 143 G HA3 0.637 4.597 3.960 0.001 0.000 0.310 143 G C -1.290 173.376 174.900 -0.390 0.000 1.347 143 G CA -0.404 44.554 45.100 -0.237 0.000 0.963 143 G HN 0.394 nan 8.290 nan 0.000 0.494 144 F N 1.410 121.452 119.950 0.154 0.000 2.427 144 F HA 0.766 5.293 4.527 0.001 0.000 0.346 144 F C 0.835 176.730 175.800 0.159 0.000 1.120 144 F CA -0.301 57.794 58.000 0.158 0.000 1.033 144 F CB 2.478 41.570 39.000 0.153 0.000 1.126 144 F HN 0.712 nan 8.300 nan 0.000 0.462 145 G N 2.197 111.194 108.800 0.329 0.000 2.645 145 G HA2 0.476 4.436 3.960 0.001 0.000 0.292 145 G HA3 0.476 4.436 3.960 0.001 0.000 0.292 145 G C -0.273 174.800 174.900 0.288 0.000 1.415 145 G CA -0.778 44.470 45.100 0.246 0.000 0.785 145 G HN 0.391 nan 8.290 nan 0.000 0.483 146 R N -1.118 119.522 120.500 0.234 0.000 2.487 146 R HA 0.316 4.656 4.340 0.001 0.000 0.272 146 R C 0.227 176.688 176.300 0.268 0.000 0.928 146 R CA -0.053 56.173 56.100 0.210 0.000 1.077 146 R CB 0.437 30.780 30.300 0.072 0.000 1.265 146 R HN 0.326 nan 8.270 nan 0.000 0.537 147 L N 1.422 122.764 121.223 0.199 0.000 2.334 147 L HA 0.404 4.745 4.340 0.001 0.000 0.270 147 L C 0.102 176.893 176.870 -0.131 0.000 1.018 147 L CA -0.788 54.107 54.840 0.092 0.000 0.811 147 L CB 1.619 43.708 42.059 0.050 0.000 1.271 147 L HN -0.262 nan 8.230 nan 0.000 0.443 148 K N 2.012 122.293 120.400 -0.198 0.000 2.185 148 K HA 0.497 4.817 4.320 0.001 0.000 0.271 148 K C -0.847 175.621 176.600 -0.221 0.000 1.013 148 K CA -0.330 55.727 56.287 -0.383 0.000 0.943 148 K CB 1.309 33.663 32.500 -0.244 0.000 0.998 148 K HN 0.378 nan 8.250 nan 0.000 0.468 149 I N 1.201 121.630 120.570 -0.235 0.000 2.359 149 I HA 0.032 4.202 4.170 0.001 0.000 0.294 149 I C 0.333 176.382 176.117 -0.113 0.000 0.987 149 I CA -0.311 60.903 61.300 -0.144 0.000 1.225 149 I CB 1.807 39.725 38.000 -0.137 0.000 1.366 149 I HN 0.503 nan 8.210 nan 0.000 0.466 150 S N 5.730 121.383 115.700 -0.079 0.000 3.158 150 S HA 0.228 4.698 4.470 0.001 0.000 0.215 150 S C -0.800 173.767 174.600 -0.054 0.000 1.359 150 S CA -0.360 57.803 58.200 -0.062 0.000 0.974 150 S CB -0.535 62.637 63.200 -0.045 0.000 1.336 150 S HN 0.604 nan 8.310 nan 0.000 0.488 151 D N 3.237 123.600 120.400 -0.061 0.000 2.688 151 D HA 0.239 4.879 4.640 0.001 0.000 0.210 151 D C -2.157 174.109 176.300 -0.057 0.000 1.333 151 D CA -1.206 52.763 54.000 -0.053 0.000 0.920 151 D CB 2.209 42.977 40.800 -0.052 0.000 1.554 151 D HN 0.174 nan 8.370 nan 0.000 0.579 152 P HA -0.028 nan 4.420 nan 0.000 0.222 152 P C 0.954 178.227 177.300 -0.045 0.000 1.147 152 P CA 0.411 63.484 63.100 -0.045 0.000 0.790 152 P CB 0.254 31.934 31.700 -0.034 0.000 0.780 153 A N -1.149 121.647 122.820 -0.041 0.000 2.235 153 A HA 0.107 4.427 4.320 0.001 0.000 0.208 153 A C 0.962 178.518 177.584 -0.047 0.000 1.172 153 A CA 0.459 52.475 52.037 -0.036 0.000 0.786 153 A CB -0.772 18.211 19.000 -0.029 0.000 0.804 153 A HN 0.159 nan 8.150 nan 0.000 0.479 154 I N -0.396 120.135 120.570 -0.066 0.000 2.465 154 I HA 0.335 4.506 4.170 0.001 0.000 0.291 154 I C -0.284 175.760 176.117 -0.123 0.000 1.014 154 I CA -0.614 60.635 61.300 -0.085 0.000 1.093 154 I CB 2.165 40.116 38.000 -0.083 0.000 1.267 154 I HN -0.003 nan 8.210 nan 0.000 0.431 155 K N 6.960 127.267 120.400 -0.155 0.000 2.263 155 K HA 0.526 4.847 4.320 0.001 0.000 0.272 155 K C -0.590 175.898 176.600 -0.186 0.000 1.033 155 K CA -0.459 55.682 56.287 -0.244 0.000 0.884 155 K CB 0.715 32.976 32.500 -0.398 0.000 1.107 155 K HN 0.594 nan 8.250 nan 0.000 0.460 156 R N 2.538 122.942 120.500 -0.159 0.000 2.562 156 R HA 0.546 4.887 4.340 0.001 0.000 0.298 156 R C -1.193 175.104 176.300 -0.005 0.000 0.961 156 R CA -0.438 55.611 56.100 -0.085 0.000 0.881 156 R CB 1.599 31.811 30.300 -0.146 0.000 1.159 156 R HN 0.647 nan 8.270 nan 0.000 0.450 157 T N 4.722 119.347 114.554 0.118 0.000 2.881 157 T HA 0.223 4.574 4.350 0.001 0.000 0.290 157 T C -0.868 174.027 174.700 0.324 0.000 1.000 157 T CA -0.658 61.552 62.100 0.184 0.000 0.978 157 T CB 1.389 70.342 68.868 0.142 0.000 0.997 157 T HN 0.526 nan 8.240 nan 0.000 0.443 158 L N 4.447 125.840 121.223 0.284 0.000 2.418 158 L HA 0.329 4.669 4.340 0.001 0.000 0.274 158 L C 0.592 177.517 176.870 0.091 0.000 1.135 158 L CA 0.232 55.134 54.840 0.102 0.000 0.870 158 L CB -0.209 41.885 42.059 0.059 0.000 1.154 158 L HN 0.737 nan 8.230 nan 0.000 0.462 159 L N 4.824 126.078 121.223 0.051 0.000 2.130 159 L HA 0.228 4.568 4.340 0.001 0.000 0.200 159 L C 0.823 177.798 176.870 0.174 0.000 1.075 159 L CA 0.494 55.410 54.840 0.126 0.000 0.768 159 L CB -0.277 41.859 42.059 0.130 0.000 0.933 159 L HN 0.765 nan 8.230 nan 0.000 0.451 160 R N -1.238 119.275 120.500 0.021 0.000 2.690 160 R HA 0.308 4.648 4.340 0.001 0.000 0.269 160 R C -1.539 174.653 176.300 -0.180 0.000 1.037 160 R CA -0.827 55.210 56.100 -0.106 0.000 0.877 160 R CB 0.807 30.923 30.300 -0.306 0.000 1.255 160 R HN -0.193 nan 8.270 nan 0.000 0.467 161 N N 1.512 120.106 118.700 -0.177 0.000 2.439 161 N HA 0.097 4.837 4.740 0.001 0.000 0.249 161 N C -1.092 174.317 175.510 -0.168 0.000 1.003 161 N CA -0.285 52.678 53.050 -0.146 0.000 0.942 161 N CB 1.713 40.149 38.487 -0.085 0.000 1.115 161 N HN 0.546 nan 8.380 nan 0.000 0.505 162 E N 2.287 122.400 120.200 -0.146 0.000 2.289 162 E HA 0.086 4.437 4.350 0.001 0.000 0.278 162 E C -0.166 176.395 176.600 -0.065 0.000 1.032 162 E CA -0.714 55.605 56.400 -0.134 0.000 0.854 162 E CB 0.742 30.375 29.700 -0.112 0.000 1.046 162 E HN 0.184 nan 8.360 nan 0.000 0.409 163 R N 3.476 123.935 120.500 -0.068 0.000 2.623 163 R HA 0.123 4.463 4.340 0.001 0.000 0.271 163 R C -0.003 176.296 176.300 -0.001 0.000 1.043 163 R CA 0.069 56.148 56.100 -0.034 0.000 1.083 163 R CB 0.021 30.295 30.300 -0.043 0.000 0.974 163 R HN 0.584 nan 8.270 nan 0.000 0.436 164 L N 3.452 124.688 121.223 0.021 0.000 2.375 164 L HA 0.410 4.750 4.340 0.001 0.000 0.271 164 L C 0.665 177.552 176.870 0.029 0.000 1.107 164 L CA -0.116 54.758 54.840 0.057 0.000 0.806 164 L CB 0.733 42.828 42.059 0.060 0.000 1.146 164 L HN 0.349 nan 8.230 nan 0.000 0.447 165 M N 1.569 121.212 119.600 0.071 0.000 2.658 165 M HA 0.462 4.942 4.480 0.001 0.000 0.295 165 M C -1.192 175.178 176.300 0.117 0.000 1.248 165 M CA -0.910 54.436 55.300 0.077 0.000 0.843 165 M CB 2.681 35.337 32.600 0.095 0.000 1.749 165 M HN 0.121 nan 8.290 nan 0.000 0.464 166 V N 1.497 121.465 119.914 0.091 0.000 2.370 166 V HA 0.560 4.681 4.120 0.001 0.000 0.283 166 V C 0.023 176.146 176.094 0.048 0.000 1.023 166 V CA -0.869 61.471 62.300 0.066 0.000 0.857 166 V CB 1.015 32.841 31.823 0.005 0.000 0.985 166 V HN 0.891 nan 8.190 nan 0.000 0.443 167 A N 5.557 128.396 122.820 0.033 0.000 2.309 167 A HA 0.755 5.076 4.320 0.001 0.000 0.290 167 A C -0.148 177.345 177.584 -0.153 0.000 1.206 167 A CA -0.287 51.661 52.037 -0.150 0.000 0.850 167 A CB 0.625 19.548 19.000 -0.127 0.000 1.118 167 A HN 1.459 nan 8.150 nan 0.000 0.523 168 V N 0.891 120.679 119.914 -0.210 0.000 3.007 168 V HA 0.502 4.622 4.120 0.001 0.000 0.311 168 V C -0.023 176.011 176.094 -0.100 0.000 1.120 168 V CA -1.003 61.205 62.300 -0.152 0.000 0.980 168 V CB 1.490 33.193 31.823 -0.200 0.000 1.033 168 V HN 0.944 nan 8.190 nan 0.000 0.429 169 H N 2.227 121.258 119.070 -0.066 0.000 2.815 169 H HA 0.347 4.903 4.556 0.001 0.000 0.350 169 H C 1.347 176.652 175.328 -0.039 0.000 1.080 169 H CA 0.677 56.697 56.048 -0.047 0.000 1.433 169 H CB 2.131 31.898 29.762 0.008 0.000 1.432 169 H HN 1.085 nan 8.280 nan 0.000 0.592 170 A N 3.490 125.978 122.820 -0.553 0.000 1.986 170 A HA -0.220 4.101 4.320 0.001 0.000 0.220 170 A C 2.268 179.821 177.584 -0.052 0.000 1.171 170 A CA 2.062 53.915 52.037 -0.306 0.000 0.640 170 A CB -0.618 18.124 19.000 -0.430 0.000 0.811 170 A HN 0.743 nan 8.150 nan 0.000 0.451 171 S N -1.495 114.312 115.700 0.178 0.000 2.593 171 S HA 0.040 4.510 4.470 0.001 0.000 0.217 171 S C 0.679 175.372 174.600 0.155 0.000 0.966 171 S CA -0.337 57.977 58.200 0.190 0.000 0.914 171 S CB -0.527 62.810 63.200 0.228 0.000 0.776 171 S HN 0.609 nan 8.310 nan 0.000 0.523 172 H N 3.059 122.187 119.070 0.098 0.000 2.848 172 H HA 0.182 4.738 4.556 0.001 0.000 0.341 172 H C -1.832 173.512 175.328 0.026 0.000 1.060 172 H CA -1.112 54.967 56.048 0.051 0.000 1.444 172 H CB 1.303 31.092 29.762 0.046 0.000 1.446 172 H HN 0.042 nan 8.280 nan 0.000 0.583 173 P HA -0.162 nan 4.420 nan 0.000 0.217 173 P C 1.792 179.203 177.300 0.185 0.000 1.148 173 P CA 1.027 64.163 63.100 0.059 0.000 0.828 173 P CB 0.195 31.876 31.700 -0.032 0.000 0.783 174 L N -1.180 120.296 121.223 0.421 0.000 2.131 174 L HA -0.165 4.175 4.340 0.001 0.000 0.210 174 L C 2.189 179.114 176.870 0.092 0.000 1.092 174 L CA 1.251 56.209 54.840 0.196 0.000 0.759 174 L CB -0.835 41.255 42.059 0.052 0.000 0.903 174 L HN 0.003 nan 8.230 nan 0.000 0.435 175 N N 0.114 118.873 118.700 0.098 0.000 2.453 175 N HA -0.177 4.563 4.740 0.001 0.000 0.183 175 N C 1.712 177.237 175.510 0.027 0.000 1.041 175 N CA 0.825 53.896 53.050 0.035 0.000 0.900 175 N CB 0.054 38.552 38.487 0.018 0.000 0.961 175 N HN 0.334 nan 8.380 nan 0.000 0.443 176 Q N -1.205 118.620 119.800 0.042 0.000 2.508 176 Q HA -0.066 4.274 4.340 0.001 0.000 0.214 176 Q C 0.652 176.666 176.000 0.024 0.000 0.979 176 Q CA 0.722 56.541 55.803 0.028 0.000 0.911 176 Q CB 0.020 28.777 28.738 0.031 0.000 0.969 176 Q HN 0.351 nan 8.270 nan 0.000 0.504 177 M N -0.696 118.920 119.600 0.027 0.000 2.484 177 M HA 0.102 4.582 4.480 0.001 0.000 0.307 177 M C 1.162 177.469 176.300 0.011 0.000 1.149 177 M CA 0.183 55.497 55.300 0.022 0.000 0.972 177 M CB 0.463 33.082 32.600 0.032 0.000 1.400 177 M HN -0.123 nan 8.290 nan 0.000 0.508 178 K N 0.192 120.596 120.400 0.006 0.000 2.074 178 K HA -0.210 4.110 4.320 0.001 0.000 0.209 178 K C 0.660 177.260 176.600 0.001 0.000 1.048 178 K CA 2.008 58.297 56.287 0.002 0.000 0.926 178 K CB 0.152 32.651 32.500 -0.002 0.000 0.713 178 K HN 0.279 nan 8.250 nan 0.000 0.444 179 D N -0.044 120.357 120.400 0.001 0.000 2.162 179 D HA -0.110 4.530 4.640 0.001 0.000 0.203 179 D C 1.785 178.084 176.300 -0.002 0.000 0.967 179 D CA 1.048 55.047 54.000 -0.001 0.000 0.840 179 D CB 0.047 40.847 40.800 0.000 0.000 0.972 179 D HN 0.159 nan 8.370 nan 0.000 0.482 180 K N 0.337 120.737 120.400 0.001 0.000 2.067 180 K HA 0.143 4.463 4.320 0.001 0.000 0.203 180 K C 0.701 177.292 176.600 -0.015 0.000 1.048 180 K CA 1.195 57.483 56.287 0.000 0.000 0.954 180 K CB 0.094 32.602 32.500 0.013 0.000 0.737 180 K HN 0.138 nan 8.250 nan 0.000 0.444 181 G N -0.544 108.245 108.800 -0.019 0.000 2.662 181 G HA2 0.019 3.979 3.960 0.001 0.000 0.686 181 G HA3 0.019 3.979 3.960 0.001 0.000 0.686 181 G C -0.656 174.213 174.900 -0.052 0.000 1.271 181 G CA -0.556 44.515 45.100 -0.048 0.000 0.816 181 G HN 0.866 nan 8.290 nan 0.000 0.608 182 V N -2.512 117.352 119.914 -0.084 0.000 3.158 182 V HA 0.969 5.090 4.120 0.001 0.000 0.311 182 V C 0.009 176.008 176.094 -0.159 0.000 1.181 182 V CA -1.184 61.091 62.300 -0.042 0.000 1.054 182 V CB 1.800 33.633 31.823 0.018 0.000 1.085 182 V HN 1.175 nan 8.190 nan 0.000 0.446 183 H N -0.030 119.033 119.070 -0.012 0.000 2.533 183 H HA 0.632 5.189 4.556 0.001 0.000 0.343 183 H C 0.824 176.131 175.328 -0.036 0.000 1.160 183 H CA -0.365 55.663 56.048 -0.033 0.000 1.218 183 H CB 1.781 31.534 29.762 -0.015 0.000 1.566 183 H HN 0.627 nan 8.280 nan 0.000 0.522 184 L N 0.757 121.987 121.223 0.013 0.000 2.081 184 L HA -0.267 4.073 4.340 0.001 0.000 0.212 184 L C 1.961 178.926 176.870 0.159 0.000 1.080 184 L CA 1.593 56.416 54.840 -0.028 0.000 0.754 184 L CB -0.321 41.563 42.059 -0.292 0.000 0.893 184 L HN 0.667 nan 8.230 nan 0.000 0.433 185 N N -0.029 118.753 118.700 0.136 0.000 2.272 185 N HA -0.207 4.533 4.740 0.001 0.000 0.185 185 N C 1.321 176.900 175.510 0.114 0.000 1.014 185 N CA 1.189 54.315 53.050 0.126 0.000 0.870 185 N CB -0.037 38.494 38.487 0.073 0.000 0.975 185 N HN 0.257 nan 8.380 nan 0.000 0.433 186 D N -0.460 120.014 120.400 0.123 0.000 2.348 186 D HA -0.035 4.606 4.640 0.001 0.000 0.216 186 D C 1.227 177.590 176.300 0.106 0.000 0.970 186 D CA 0.562 54.625 54.000 0.105 0.000 0.889 186 D CB 0.153 41.018 40.800 0.108 0.000 0.912 186 D HN 0.458 nan 8.370 nan 0.000 0.524 187 L N 0.491 121.796 121.223 0.137 0.000 2.616 187 L HA 0.210 4.551 4.340 0.001 0.000 0.229 187 L C 2.281 179.186 176.870 0.059 0.000 1.110 187 L CA 0.029 54.947 54.840 0.131 0.000 0.884 187 L CB -0.253 41.944 42.059 0.231 0.000 1.115 187 L HN -0.029 nan 8.230 nan 0.000 0.481 188 I N -2.282 118.313 120.570 0.042 0.000 2.423 188 I HA -0.188 3.982 4.170 0.001 0.000 0.254 188 I C 1.053 177.129 176.117 -0.068 0.000 1.151 188 I CA 1.502 62.766 61.300 -0.060 0.000 1.421 188 I CB -0.311 37.675 38.000 -0.023 0.000 1.079 188 I HN 0.150 nan 8.210 nan 0.000 0.431 189 D N 0.905 121.296 120.400 -0.016 0.000 2.395 189 D HA 0.136 4.776 4.640 0.001 0.000 0.213 189 D C 0.311 176.616 176.300 0.008 0.000 1.110 189 D CA 0.181 54.175 54.000 -0.010 0.000 0.835 189 D CB 0.332 41.135 40.800 0.005 0.000 0.965 189 D HN 0.423 nan 8.370 nan 0.000 0.505 190 E N 1.074 121.285 120.200 0.018 0.000 2.313 190 E HA 0.114 4.465 4.350 0.001 0.000 0.272 190 E C 0.192 176.800 176.600 0.014 0.000 1.038 190 E CA -0.499 55.929 56.400 0.048 0.000 0.863 190 E CB 1.606 31.347 29.700 0.069 0.000 1.060 190 E HN -0.099 nan 8.360 nan 0.000 0.402 191 K N 2.639 123.058 120.400 0.032 0.000 2.402 191 K HA 0.123 4.443 4.320 0.001 0.000 0.285 191 K C -0.610 176.003 176.600 0.022 0.000 1.054 191 K CA 0.205 56.503 56.287 0.018 0.000 1.001 191 K CB -0.153 32.363 32.500 0.027 0.000 0.946 191 K HN 0.377 nan 8.250 nan 0.000 0.473 192 I N 6.278 126.850 120.570 0.004 0.000 2.377 192 I HA 0.216 4.386 4.170 0.001 0.000 0.293 192 I C -0.487 175.660 176.117 0.049 0.000 0.987 192 I CA -0.927 60.387 61.300 0.023 0.000 1.185 192 I CB 1.326 39.317 38.000 -0.016 0.000 1.341 192 I HN 0.447 nan 8.210 nan 0.000 0.455 193 L N 7.369 128.647 121.223 0.092 0.000 2.255 193 L HA 0.484 4.825 4.340 0.001 0.000 0.289 193 L C -0.396 176.599 176.870 0.208 0.000 1.046 193 L CA -0.395 54.524 54.840 0.132 0.000 0.816 193 L CB 0.566 42.704 42.059 0.132 0.000 1.197 193 L HN 0.403 nan 8.230 nan 0.000 0.427 194 L N 4.268 125.592 121.223 0.168 0.000 2.360 194 L HA 0.608 4.948 4.340 0.001 0.000 0.271 194 L C -0.598 176.443 176.870 0.286 0.000 1.057 194 L CA -0.798 54.132 54.840 0.150 0.000 0.803 194 L CB 1.337 43.416 42.059 0.033 0.000 1.207 194 L HN 0.489 nan 8.230 nan 0.000 0.445 195 Y N 0.585 120.994 120.300 0.181 0.000 2.677 195 Y HA 0.692 5.242 4.550 0.001 0.000 0.334 195 Y C -3.174 172.903 175.900 0.295 0.000 1.196 195 Y CA -2.329 55.896 58.100 0.209 0.000 1.059 195 Y CB 0.822 39.407 38.460 0.210 0.000 1.315 195 Y HN 0.249 nan 8.280 nan 0.000 0.455 196 P HA 0.250 nan 4.420 nan 0.000 0.297 196 P C 0.020 177.434 177.300 0.191 0.000 1.307 196 P CA -0.391 62.905 63.100 0.327 0.000 0.773 196 P CB 1.490 33.362 31.700 0.287 0.000 1.265 197 S N -2.814 112.978 115.700 0.152 0.000 2.597 197 S HA 0.110 4.580 4.470 0.001 0.000 0.224 197 S C 0.807 175.457 174.600 0.083 0.000 0.955 197 S CA -0.295 57.967 58.200 0.104 0.000 0.933 197 S CB -1.306 61.948 63.200 0.090 0.000 0.788 197 S HN 0.548 nan 8.310 nan 0.000 0.488 198 S N 1.895 117.650 115.700 0.092 0.000 2.580 198 S HA 0.335 4.805 4.470 0.001 0.000 0.261 198 S C -2.564 172.071 174.600 0.058 0.000 1.366 198 S CA -0.839 57.404 58.200 0.071 0.000 0.996 198 S CB -0.937 62.309 63.200 0.077 0.000 0.902 198 S HN 0.206 nan 8.310 nan 0.000 0.566 199 P HA 0.210 nan 4.420 nan 0.000 0.267 199 P C -0.467 176.858 177.300 0.041 0.000 1.201 199 P CA -0.074 63.048 63.100 0.036 0.000 0.775 199 P CB 0.301 32.017 31.700 0.026 0.000 0.854 200 K N 2.035 122.456 120.400 0.035 0.000 2.185 200 K HA 0.526 4.847 4.320 0.001 0.000 0.240 200 K C -2.054 174.564 176.600 0.031 0.000 0.983 200 K CA -1.664 54.645 56.287 0.037 0.000 0.873 200 K CB -0.205 32.314 32.500 0.032 0.000 1.118 200 K HN 0.354 nan 8.250 nan 0.000 0.441 201 P HA 0.104 nan 4.420 nan 0.000 0.269 201 P C -1.093 176.245 177.300 0.064 0.000 1.215 201 P CA -0.235 62.894 63.100 0.048 0.000 0.780 201 P CB 0.454 32.184 31.700 0.050 0.000 0.898 202 N N -0.162 118.585 118.700 0.079 0.000 3.522 202 N HA 0.126 4.866 4.740 0.001 0.000 0.328 202 N C 0.067 175.666 175.510 0.149 0.000 1.623 202 N CA -0.780 52.337 53.050 0.112 0.000 0.812 202 N CB -0.384 38.168 38.487 0.108 0.000 2.008 202 N HN 0.183 nan 8.380 nan 0.000 0.601 203 F N 0.834 120.780 119.950 -0.007 0.000 2.269 203 F HA -0.040 4.487 4.527 0.001 0.000 0.301 203 F C 2.318 178.090 175.800 -0.046 0.000 1.082 203 F CA 1.988 59.961 58.000 -0.046 0.000 1.360 203 F CB -0.321 38.568 39.000 -0.185 0.000 1.041 203 F HN 0.594 nan 8.300 nan 0.000 0.512 204 S N -0.912 114.711 115.700 -0.128 0.000 2.387 204 S HA -0.183 4.287 4.470 0.001 0.000 0.226 204 S C 2.145 176.670 174.600 -0.125 0.000 1.026 204 S CA 1.536 59.627 58.200 -0.181 0.000 0.972 204 S CB -1.379 61.791 63.200 -0.049 0.000 0.814 204 S HN 0.544 nan 8.310 nan 0.000 0.477 205 T N -1.384 113.146 114.554 -0.040 0.000 2.951 205 T HA -0.085 4.265 4.350 0.001 0.000 0.268 205 T C 1.734 176.424 174.700 -0.017 0.000 1.073 205 T CA 1.497 63.589 62.100 -0.013 0.000 1.134 205 T CB -0.895 67.987 68.868 0.023 0.000 0.884 205 T HN 0.679 nan 8.240 nan 0.000 0.479 206 H N 1.131 120.130 119.070 -0.118 0.000 2.321 206 H HA 0.073 4.629 4.556 0.001 0.000 0.300 206 H C 2.080 177.301 175.328 -0.177 0.000 1.087 206 H CA 1.751 57.733 56.048 -0.111 0.000 1.319 206 H CB -0.632 29.094 29.762 -0.060 0.000 1.379 206 H HN 0.189 nan 8.280 nan 0.000 0.501 207 V N 0.426 120.105 119.914 -0.393 0.000 2.287 207 V HA -0.302 3.818 4.120 0.001 0.000 0.248 207 V C 2.472 178.522 176.094 -0.073 0.000 1.053 207 V CA 1.939 64.028 62.300 -0.353 0.000 1.027 207 V CB -0.501 31.074 31.823 -0.413 0.000 0.646 207 V HN 0.482 nan 8.190 nan 0.000 0.447 208 M N 0.027 119.614 119.600 -0.023 0.000 2.159 208 M HA -0.115 4.366 4.480 0.001 0.000 0.263 208 M C 2.034 178.369 176.300 0.059 0.000 1.063 208 M CA 1.472 56.820 55.300 0.079 0.000 1.110 208 M CB -1.660 30.946 32.600 0.009 0.000 1.374 208 M HN 0.415 nan 8.290 nan 0.000 0.411 209 N N 0.809 119.484 118.700 -0.043 0.000 2.084 209 N HA -0.094 4.646 4.740 0.001 0.000 0.190 209 N C 1.742 177.212 175.510 -0.067 0.000 1.030 209 N CA 1.113 54.132 53.050 -0.053 0.000 0.849 209 N CB -0.384 38.056 38.487 -0.077 0.000 1.012 209 N HN 0.228 nan 8.380 nan 0.000 0.423 210 I N 0.748 121.197 120.570 -0.202 0.000 2.118 210 I HA -0.261 3.909 4.170 0.001 0.000 0.241 210 I C 1.981 178.089 176.117 -0.015 0.000 1.070 210 I CA 1.158 62.351 61.300 -0.179 0.000 1.327 210 I CB -1.270 36.498 38.000 -0.387 0.000 1.034 210 I HN -0.027 nan 8.210 nan 0.000 0.405 211 F N 1.011 120.944 119.950 -0.028 0.000 2.069 211 F HA -0.240 4.288 4.527 0.001 0.000 0.298 211 F C 3.061 178.891 175.800 0.050 0.000 1.113 211 F CA 2.016 60.020 58.000 0.007 0.000 1.214 211 F CB -1.122 37.856 39.000 -0.036 0.000 0.978 211 F HN 0.012 nan 8.300 nan 0.000 0.474 212 S N -0.589 115.239 115.700 0.213 0.000 2.374 212 S HA -0.254 4.217 4.470 0.001 0.000 0.227 212 S C 2.067 176.713 174.600 0.077 0.000 1.037 212 S CA 1.767 60.034 58.200 0.112 0.000 1.024 212 S CB -0.535 62.702 63.200 0.060 0.000 0.861 212 S HN 0.376 nan 8.310 nan 0.000 0.456 213 D N -0.593 119.842 120.400 0.058 0.000 2.264 213 D HA -0.064 4.576 4.640 0.001 0.000 0.208 213 D C 0.612 176.827 176.300 -0.142 0.000 0.966 213 D CA 0.815 54.791 54.000 -0.040 0.000 0.864 213 D CB -0.032 40.727 40.800 -0.068 0.000 0.933 213 D HN 0.549 nan 8.370 nan 0.000 0.499 214 H N -1.344 117.731 119.070 0.008 0.000 2.519 214 H HA 0.325 4.882 4.556 0.000 0.000 0.289 214 H C 1.254 176.608 175.328 0.044 0.000 1.040 214 H CA 0.489 56.548 56.048 0.020 0.000 1.165 214 H CB 0.529 30.295 29.762 0.007 0.000 1.462 214 H HN 0.092 nan 8.280 nan 0.000 0.555 215 G N 0.725 109.591 108.800 0.111 0.000 2.179 215 G HA2 -0.283 3.678 3.960 0.001 0.000 0.257 215 G HA3 -0.283 3.678 3.960 0.001 0.000 0.257 215 G C -0.160 174.800 174.900 0.100 0.000 1.010 215 G CA 0.189 45.337 45.100 0.081 0.000 0.736 215 G HN 0.331 nan 8.290 nan 0.000 0.513 216 L N -0.785 120.530 121.223 0.153 0.000 2.334 216 L HA 0.744 5.084 4.340 0.001 0.000 0.276 216 L C 0.125 177.046 176.870 0.084 0.000 1.014 216 L CA -0.764 54.165 54.840 0.149 0.000 0.815 216 L CB 2.125 44.360 42.059 0.293 0.000 1.268 216 L HN 0.118 nan 8.230 nan 0.000 0.428 217 E N 2.972 123.163 120.200 -0.014 0.000 2.580 217 E HA 0.302 4.653 4.350 0.001 0.000 0.248 217 E C -2.446 174.058 176.600 -0.160 0.000 1.018 217 E CA -1.654 54.698 56.400 -0.080 0.000 0.775 217 E CB 1.547 31.224 29.700 -0.038 0.000 1.378 217 E HN 0.321 nan 8.360 nan 0.000 0.401 218 P HA -0.003 nan 4.420 nan 0.000 0.267 218 P C 0.594 177.777 177.300 -0.195 0.000 1.205 218 P CA 0.030 62.934 63.100 -0.328 0.000 0.765 218 P CB 1.049 32.393 31.700 -0.593 0.000 0.828 219 T N -0.504 113.972 114.554 -0.129 0.000 3.039 219 T HA 0.075 4.425 4.350 0.001 0.000 0.250 219 T C 0.726 175.384 174.700 -0.071 0.000 1.052 219 T CA 0.210 62.260 62.100 -0.084 0.000 1.125 219 T CB -0.159 68.676 68.868 -0.056 0.000 0.908 219 T HN 0.173 nan 8.240 nan 0.000 0.473 220 K N 1.894 122.251 120.400 -0.071 0.000 2.121 220 K HA 0.271 4.591 4.320 0.001 0.000 0.235 220 K C -0.983 175.587 176.600 -0.051 0.000 1.200 220 K CA -0.172 56.086 56.287 -0.047 0.000 1.115 220 K CB -0.160 32.321 32.500 -0.032 0.000 1.474 220 K HN 0.278 nan 8.250 nan 0.000 0.295 221 I N 1.996 122.539 120.570 -0.045 0.000 2.433 221 I HA 0.239 4.409 4.170 0.001 0.000 0.292 221 I C -0.487 175.625 176.117 -0.008 0.000 1.001 221 I CA -0.969 60.308 61.300 -0.038 0.000 1.119 221 I CB 1.602 39.568 38.000 -0.058 0.000 1.289 221 I HN 0.340 nan 8.210 nan 0.000 0.438 222 N N 4.531 123.239 118.700 0.013 0.000 2.480 222 N HA 0.185 4.925 4.740 0.001 0.000 0.289 222 N C -1.004 174.539 175.510 0.056 0.000 1.073 222 N CA -0.381 52.688 53.050 0.031 0.000 0.885 222 N CB 1.961 40.468 38.487 0.033 0.000 1.421 222 N HN 0.528 nan 8.380 nan 0.000 0.503 223 E N 2.624 122.857 120.200 0.056 0.000 2.200 223 E HA 0.427 4.777 4.350 0.001 0.000 0.283 223 E C -1.035 175.623 176.600 0.097 0.000 1.015 223 E CA -0.510 55.939 56.400 0.081 0.000 0.819 223 E CB 1.204 30.942 29.700 0.064 0.000 1.081 223 E HN 0.299 nan 8.360 nan 0.000 0.397 224 V N 4.633 124.632 119.914 0.141 0.000 2.960 224 V HA 0.247 4.368 4.120 0.001 0.000 0.315 224 V C 1.322 177.512 176.094 0.160 0.000 1.087 224 V CA -0.556 61.824 62.300 0.133 0.000 0.982 224 V CB 1.878 33.778 31.823 0.128 0.000 1.039 224 V HN 0.782 nan 8.190 nan 0.000 0.437 225 R N 0.975 121.546 120.500 0.117 0.000 2.073 225 R HA -0.007 4.333 4.340 0.001 0.000 0.234 225 R C 0.319 176.710 176.300 0.152 0.000 1.134 225 R CA 1.446 57.616 56.100 0.116 0.000 0.952 225 R CB 0.304 30.651 30.300 0.080 0.000 0.850 225 R HN 0.711 nan 8.270 nan 0.000 0.433 226 E N -1.956 118.319 120.200 0.124 0.000 2.445 226 E HA 0.014 4.364 4.350 0.001 0.000 0.279 226 E C 0.094 176.631 176.600 -0.105 0.000 1.018 226 E CA -0.254 56.209 56.400 0.104 0.000 0.816 226 E CB 1.545 31.292 29.700 0.079 0.000 1.356 226 E HN -0.099 nan 8.360 nan 0.000 0.462 227 V N 1.970 121.739 119.914 -0.241 0.000 2.324 227 V HA -0.283 3.838 4.120 0.001 0.000 0.250 227 V C 2.220 178.119 176.094 -0.326 0.000 1.060 227 V CA 2.921 64.826 62.300 -0.658 0.000 1.042 227 V CB -0.224 31.423 31.823 -0.293 0.000 0.650 227 V HN 0.608 nan 8.190 nan 0.000 0.450 228 Q N -0.691 119.044 119.800 -0.108 0.000 2.224 228 Q HA -0.176 4.165 4.340 0.001 0.000 0.203 228 Q C 2.071 178.042 176.000 -0.049 0.000 0.970 228 Q CA 2.036 57.811 55.803 -0.048 0.000 0.865 228 Q CB -0.619 28.131 28.738 0.019 0.000 0.922 228 Q HN 0.595 nan 8.270 nan 0.000 0.445 229 L N 1.249 122.441 121.223 -0.050 0.000 2.072 229 L HA -0.063 4.277 4.340 0.001 0.000 0.205 229 L C 2.786 179.638 176.870 -0.029 0.000 1.079 229 L CA 1.423 56.252 54.840 -0.019 0.000 0.752 229 L CB -0.699 41.367 42.059 0.012 0.000 0.906 229 L HN 0.259 nan 8.230 nan 0.000 0.436 230 A N 0.038 122.807 122.820 -0.085 0.000 1.865 230 A HA -0.202 4.118 4.320 0.001 0.000 0.217 230 A C 2.264 179.825 177.584 -0.039 0.000 1.191 230 A CA 1.813 53.823 52.037 -0.046 0.000 0.623 230 A CB -0.902 18.036 19.000 -0.104 0.000 0.826 230 A HN 0.355 nan 8.150 nan 0.000 0.444 231 L N -0.847 120.325 121.223 -0.084 0.000 2.017 231 L HA -0.118 4.222 4.340 0.001 0.000 0.208 231 L C 2.905 179.757 176.870 -0.030 0.000 1.073 231 L CA 1.172 55.977 54.840 -0.059 0.000 0.745 231 L CB -1.064 40.958 42.059 -0.062 0.000 0.894 231 L HN 0.502 nan 8.230 nan 0.000 0.432 232 G N 0.348 109.139 108.800 -0.015 0.000 2.446 232 G HA2 -0.232 3.728 3.960 0.001 0.000 0.217 232 G HA3 -0.232 3.728 3.960 0.001 0.000 0.217 232 G C 1.633 176.547 174.900 0.024 0.000 1.168 232 G CA 0.723 45.830 45.100 0.011 0.000 0.771 232 G HN 0.229 nan 8.290 nan 0.000 0.551 233 L N 0.141 121.376 121.223 0.020 0.000 2.093 233 L HA -0.073 4.268 4.340 0.001 0.000 0.208 233 L C 3.003 179.895 176.870 0.037 0.000 1.085 233 L CA 0.329 55.187 54.840 0.030 0.000 0.755 233 L CB -0.505 41.573 42.059 0.031 0.000 0.904 233 L HN 0.094 nan 8.230 nan 0.000 0.435 234 V N 0.334 120.265 119.914 0.029 0.000 2.295 234 V HA -0.310 3.810 4.120 0.001 0.000 0.246 234 V C 2.745 178.885 176.094 0.077 0.000 1.049 234 V CA 1.946 64.266 62.300 0.034 0.000 1.024 234 V CB -0.881 30.935 31.823 -0.011 0.000 0.648 234 V HN 0.498 nan 8.190 nan 0.000 0.447 235 A N -0.366 122.491 122.820 0.060 0.000 2.070 235 A HA -0.006 4.314 4.320 0.001 0.000 0.220 235 A C 2.233 179.943 177.584 0.210 0.000 1.159 235 A CA 1.757 53.868 52.037 0.123 0.000 0.656 235 A CB -0.506 18.529 19.000 0.058 0.000 0.800 235 A HN 0.595 nan 8.150 nan 0.000 0.453 236 A N -2.078 120.811 122.820 0.116 0.000 2.169 236 A HA 0.416 4.736 4.320 0.001 0.000 0.212 236 A C 1.759 179.354 177.584 0.018 0.000 1.153 236 A CA 1.263 53.346 52.037 0.077 0.000 0.756 236 A CB -0.560 18.468 19.000 0.047 0.000 0.813 236 A HN 1.798 nan 8.150 nan 0.000 0.471 237 G N -1.021 107.784 108.800 0.008 0.000 2.148 237 G HA2 -0.171 3.789 3.960 0.001 0.000 0.203 237 G HA3 -0.171 3.789 3.960 0.001 0.000 0.203 237 G C 0.468 175.358 174.900 -0.017 0.000 0.993 237 G CA 0.378 45.431 45.100 -0.079 0.000 0.661 237 G HN 0.359 nan 8.290 nan 0.000 0.518 238 E N 0.316 120.525 120.200 0.015 0.000 2.482 238 E HA 0.351 4.701 4.350 0.001 0.000 0.196 238 E C 1.488 178.109 176.600 0.036 0.000 1.047 238 E CA 1.291 57.704 56.400 0.022 0.000 0.869 238 E CB 0.426 30.142 29.700 0.027 0.000 0.836 238 E HN 1.433 nan 8.360 nan 0.000 0.520 239 G N 0.859 109.689 108.800 0.051 0.000 2.339 239 G HA2 0.074 4.034 3.960 0.001 0.000 0.275 239 G HA3 0.074 4.034 3.960 0.001 0.000 0.275 239 G C -1.014 173.914 174.900 0.048 0.000 1.323 239 G CA -0.410 44.727 45.100 0.062 0.000 0.927 239 G HN 0.121 nan 8.290 nan 0.000 0.486 240 I N -2.508 118.078 120.570 0.027 0.000 3.023 240 I HA 0.935 5.105 4.170 0.001 0.000 0.312 240 I C -0.085 176.062 176.117 0.051 0.000 1.056 240 I CA -1.059 60.237 61.300 -0.008 0.000 1.033 240 I CB 2.225 40.174 38.000 -0.085 0.000 1.233 240 I HN 0.760 nan 8.210 nan 0.000 0.462 241 S N 2.219 117.962 115.700 0.071 0.000 2.546 241 S HA 0.698 5.168 4.470 0.001 0.000 0.274 241 S C -1.160 173.558 174.600 0.197 0.000 1.121 241 S CA -0.539 57.760 58.200 0.165 0.000 0.887 241 S CB 1.500 64.826 63.200 0.210 0.000 1.094 241 S HN 0.514 nan 8.310 nan 0.000 0.474 242 L N 3.854 125.226 121.223 0.248 0.000 2.275 242 L HA 0.685 5.026 4.340 0.001 0.000 0.288 242 L C -0.246 176.896 176.870 0.454 0.000 1.046 242 L CA -0.251 54.740 54.840 0.251 0.000 0.805 242 L CB 1.481 43.625 42.059 0.141 0.000 1.193 242 L HN 0.494 nan 8.230 nan 0.000 0.426 243 V N 1.695 121.850 119.914 0.402 0.000 2.962 243 V HA 0.770 4.890 4.120 0.001 0.000 0.313 243 V C -2.730 173.499 176.094 0.226 0.000 1.099 243 V CA -2.599 59.944 62.300 0.404 0.000 0.971 243 V CB 1.917 33.929 31.823 0.315 0.000 1.028 243 V HN 0.466 nan 8.190 nan 0.000 0.430 244 P HA 0.260 nan 4.420 nan 0.000 0.269 244 P C 0.777 178.047 177.300 -0.049 0.000 1.215 244 P CA 0.561 63.663 63.100 0.004 0.000 0.780 244 P CB 0.902 32.551 31.700 -0.084 0.000 0.898 245 A N 2.341 125.123 122.820 -0.065 0.000 1.978 245 A HA -0.184 4.137 4.320 0.001 0.000 0.220 245 A C 2.027 179.495 177.584 -0.194 0.000 1.170 245 A CA 2.206 54.169 52.037 -0.124 0.000 0.636 245 A CB -1.738 17.209 19.000 -0.088 0.000 0.810 245 A HN 0.620 nan 8.150 nan 0.000 0.448 246 S N -0.783 114.836 115.700 -0.135 0.000 2.507 246 S HA -0.105 4.365 4.470 0.001 0.000 0.235 246 S C 1.514 175.967 174.600 -0.245 0.000 0.988 246 S CA 1.485 59.611 58.200 -0.124 0.000 0.944 246 S CB -1.092 62.101 63.200 -0.011 0.000 0.762 246 S HN 0.517 nan 8.310 nan 0.000 0.526 247 T N 2.503 116.855 114.554 -0.337 0.000 2.946 247 T HA -0.122 4.228 4.350 0.001 0.000 0.271 247 T C 1.564 175.892 174.700 -0.619 0.000 1.104 247 T CA 1.325 63.100 62.100 -0.542 0.000 1.114 247 T CB -0.446 68.243 68.868 -0.299 0.000 0.867 247 T HN 0.581 nan 8.240 nan 0.000 0.513 248 Q N 0.828 120.191 119.800 -0.729 0.000 2.515 248 Q HA -0.050 4.290 4.340 0.001 0.000 0.215 248 Q C 2.323 178.117 176.000 -0.344 0.000 0.983 248 Q CA 0.672 56.016 55.803 -0.766 0.000 0.905 248 Q CB -0.268 28.083 28.738 -0.645 0.000 0.961 248 Q HN 0.445 nan 8.270 nan 0.000 0.503 249 S N 0.455 115.974 115.700 -0.302 0.000 2.419 249 S HA -0.077 4.393 4.470 0.001 0.000 0.235 249 S C 0.804 175.328 174.600 -0.127 0.000 1.019 249 S CA 0.686 58.791 58.200 -0.158 0.000 0.982 249 S CB -0.001 63.163 63.200 -0.059 0.000 0.789 249 S HN 0.308 nan 8.310 nan 0.000 0.490 250 I N 2.319 122.767 120.570 -0.204 0.000 2.315 250 I HA 0.237 4.408 4.170 0.001 0.000 0.291 250 I C -0.351 175.804 176.117 0.063 0.000 1.006 250 I CA -0.421 60.837 61.300 -0.070 0.000 1.265 250 I CB 0.892 38.823 38.000 -0.115 0.000 1.387 250 I HN 0.009 nan 8.210 nan 0.000 0.475 251 Q N 7.496 127.333 119.800 0.062 0.000 2.333 251 Q HA 0.621 4.961 4.340 0.001 0.000 0.268 251 Q C -0.944 175.092 176.000 0.060 0.000 1.007 251 Q CA -0.512 55.345 55.803 0.090 0.000 0.810 251 Q CB 3.005 31.782 28.738 0.065 0.000 1.264 251 Q HN 0.601 nan 8.270 nan 0.000 0.452 252 L N 1.652 122.898 121.223 0.039 0.000 2.333 252 L HA 0.513 4.854 4.340 0.001 0.000 0.269 252 L C 0.067 176.969 176.870 0.053 0.000 1.010 252 L CA -1.215 53.655 54.840 0.050 0.000 0.818 252 L CB 1.275 43.351 42.059 0.028 0.000 1.306 252 L HN 0.475 nan 8.230 nan 0.000 0.430 253 F N 3.122 123.050 119.950 -0.036 0.000 2.623 253 F HA -0.038 4.490 4.527 0.001 0.000 0.383 253 F C 1.180 176.925 175.800 -0.090 0.000 1.077 253 F CA 0.576 58.547 58.000 -0.048 0.000 1.268 253 F CB 0.053 39.039 39.000 -0.024 0.000 1.053 253 F HN 0.644 nan 8.300 nan 0.000 0.571 254 N N 2.628 120.840 118.700 -0.812 0.000 2.753 254 N HA -0.265 4.475 4.740 0.001 0.000 0.251 254 N C -0.839 174.339 175.510 -0.554 0.000 1.097 254 N CA 1.120 53.700 53.050 -0.782 0.000 0.786 254 N CB -1.459 36.537 38.487 -0.819 0.000 1.137 254 N HN 0.542 nan 8.380 nan 0.000 0.566 255 L N 0.103 121.113 121.223 -0.355 0.000 2.282 255 L HA 0.651 4.991 4.340 0.001 0.000 0.288 255 L C 0.056 176.701 176.870 -0.375 0.000 1.033 255 L CA -0.192 54.448 54.840 -0.334 0.000 0.807 255 L CB 1.796 43.693 42.059 -0.270 0.000 1.209 255 L HN 0.036 nan 8.230 nan 0.000 0.423 256 S N 3.588 119.039 115.700 -0.415 0.000 2.542 256 S HA 0.662 5.133 4.470 0.001 0.000 0.293 256 S C -1.525 172.837 174.600 -0.397 0.000 1.089 256 S CA -0.361 57.650 58.200 -0.316 0.000 0.961 256 S CB 0.739 63.825 63.200 -0.189 0.000 1.062 256 S HN 0.441 nan 8.310 nan 0.000 0.483 257 Y N 2.175 122.438 120.300 -0.063 0.000 2.328 257 Y HA 0.497 5.047 4.550 0.000 0.000 0.333 257 Y C -0.137 175.736 175.900 -0.045 0.000 0.958 257 Y CA -0.757 57.312 58.100 -0.050 0.000 1.167 257 Y CB 1.423 39.852 38.460 -0.051 0.000 1.151 257 Y HN 0.309 nan 8.280 nan 0.000 0.470 258 V N 6.344 126.310 119.914 0.087 0.000 2.394 258 V HA 0.389 4.510 4.120 0.001 0.000 0.282 258 V C -2.116 173.994 176.094 0.028 0.000 1.031 258 V CA -2.347 59.974 62.300 0.034 0.000 0.881 258 V CB 1.358 33.179 31.823 -0.004 0.000 0.982 258 V HN 0.546 nan 8.190 nan 0.000 0.451 259 P HA 0.200 nan 4.420 nan 0.000 0.272 259 P C -0.760 176.507 177.300 -0.055 0.000 1.223 259 P CA -0.145 62.943 63.100 -0.020 0.000 0.784 259 P CB 0.935 32.618 31.700 -0.029 0.000 0.923 260 L N 2.912 124.089 121.223 -0.075 0.000 2.289 260 L HA 0.267 4.607 4.340 0.001 0.000 0.285 260 L C 1.726 178.488 176.870 -0.179 0.000 1.049 260 L CA -0.596 54.164 54.840 -0.132 0.000 0.804 260 L CB 0.913 42.895 42.059 -0.128 0.000 1.195 260 L HN 0.299 nan 8.230 nan 0.000 0.428 261 L N 1.374 122.407 121.223 -0.315 0.000 2.492 261 L HA 0.043 4.384 4.340 0.001 0.000 0.223 261 L C 0.275 176.995 176.870 -0.250 0.000 1.132 261 L CA 0.217 54.846 54.840 -0.353 0.000 0.850 261 L CB -0.160 41.522 42.059 -0.630 0.000 0.966 261 L HN 0.639 nan 8.230 nan 0.000 0.454 262 D N 1.302 121.574 120.400 -0.214 0.000 2.358 262 D HA 0.042 4.682 4.640 0.001 0.000 0.258 262 D C -1.470 174.813 176.300 -0.029 0.000 1.223 262 D CA -1.043 52.909 54.000 -0.080 0.000 0.886 262 D CB 1.448 42.142 40.800 -0.177 0.000 1.120 262 D HN -0.037 nan 8.370 nan 0.000 0.482 263 P HA -0.151 nan 4.420 nan 0.000 0.217 263 P C 0.624 177.950 177.300 0.044 0.000 1.151 263 P CA 1.163 64.282 63.100 0.032 0.000 0.849 263 P CB 0.349 32.079 31.700 0.050 0.000 0.787 264 D N -1.536 118.925 120.400 0.102 0.000 2.340 264 D HA 0.136 4.777 4.640 0.001 0.000 0.217 264 D C 0.486 176.841 176.300 0.093 0.000 1.081 264 D CA 0.053 54.123 54.000 0.118 0.000 0.842 264 D CB 0.078 40.968 40.800 0.150 0.000 0.934 264 D HN 0.066 nan 8.370 nan 0.000 0.511 265 A N 1.711 124.523 122.820 -0.012 0.000 2.981 265 A HA 0.352 4.673 4.320 0.001 0.000 0.280 265 A C 0.457 178.035 177.584 -0.011 0.000 1.797 265 A CA -0.054 51.929 52.037 -0.089 0.000 1.456 265 A CB -1.374 17.514 19.000 -0.187 0.000 1.057 265 A HN 0.313 nan 8.150 nan 0.000 0.602 266 I N -2.143 118.461 120.570 0.056 0.000 3.042 266 I HA 0.824 4.994 4.170 0.001 0.000 0.310 266 I C -0.254 175.995 176.117 0.220 0.000 1.117 266 I CA -0.735 60.618 61.300 0.087 0.000 1.003 266 I CB 2.558 40.586 38.000 0.048 0.000 1.228 266 I HN 0.048 nan 8.210 nan 0.000 0.443 267 T N 3.380 118.016 114.554 0.137 0.000 2.890 267 T HA 0.629 4.980 4.350 0.001 0.000 0.295 267 T C -2.822 171.843 174.700 -0.058 0.000 0.993 267 T CA -1.741 60.400 62.100 0.068 0.000 0.979 267 T CB 1.315 70.221 68.868 0.064 0.000 0.967 267 T HN 0.525 nan 8.240 nan 0.000 0.441 268 P HA 0.486 nan 4.420 nan 0.000 0.274 268 P C -0.771 176.363 177.300 -0.278 0.000 1.231 268 P CA -0.415 62.541 63.100 -0.239 0.000 0.790 268 P CB 0.644 32.159 31.700 -0.309 0.000 0.951 269 I N 2.173 122.534 120.570 -0.349 0.000 2.436 269 I HA 0.361 4.531 4.170 0.001 0.000 0.289 269 I C -0.605 175.357 176.117 -0.259 0.000 1.010 269 I CA -0.727 60.467 61.300 -0.177 0.000 1.098 269 I CB 1.137 39.114 38.000 -0.038 0.000 1.266 269 I HN 0.272 nan 8.210 nan 0.000 0.434 270 Y N 5.676 126.065 120.300 0.148 0.000 2.468 270 Y HA 0.574 5.124 4.550 0.001 0.000 0.342 270 Y C -0.101 175.925 175.900 0.211 0.000 1.021 270 Y CA -0.823 57.364 58.100 0.145 0.000 1.079 270 Y CB 2.116 40.624 38.460 0.080 0.000 1.226 270 Y HN 0.410 nan 8.280 nan 0.000 0.460 271 I N 2.188 122.963 120.570 0.341 0.000 2.392 271 I HA 0.794 4.964 4.170 0.001 0.000 0.295 271 I C -0.871 175.256 176.117 0.018 0.000 0.985 271 I CA -0.526 60.843 61.300 0.114 0.000 1.221 271 I CB 0.806 38.914 38.000 0.181 0.000 1.366 271 I HN 0.742 nan 8.210 nan 0.000 0.467 272 A N 7.530 130.276 122.820 -0.123 0.000 2.356 272 A HA 0.762 5.083 4.320 0.001 0.000 0.310 272 A C -1.003 176.504 177.584 -0.128 0.000 1.075 272 A CA -0.437 51.536 52.037 -0.106 0.000 0.746 272 A CB 1.491 20.436 19.000 -0.092 0.000 1.221 272 A HN 0.741 nan 8.150 nan 0.000 0.443 273 V N -0.200 119.655 119.914 -0.099 0.000 3.160 273 V HA 0.674 4.795 4.120 0.001 0.000 0.310 273 V C -0.069 175.990 176.094 -0.058 0.000 1.181 273 V CA -1.453 60.808 62.300 -0.065 0.000 1.047 273 V CB 1.364 33.172 31.823 -0.025 0.000 1.068 273 V HN 0.936 nan 8.190 nan 0.000 0.441 274 R N 1.690 122.175 120.500 -0.026 0.000 2.585 274 R HA 0.062 4.403 4.340 0.001 0.000 0.275 274 R C 1.622 177.911 176.300 -0.017 0.000 1.018 274 R CA 0.770 56.860 56.100 -0.016 0.000 1.072 274 R CB -0.035 30.270 30.300 0.008 0.000 0.953 274 R HN 0.952 nan 8.270 nan 0.000 0.419 275 N N 2.632 121.320 118.700 -0.020 0.000 2.094 275 N HA -0.190 4.550 4.740 0.001 0.000 0.191 275 N C 0.605 176.172 175.510 0.094 0.000 1.023 275 N CA 1.261 54.310 53.050 -0.002 0.000 0.857 275 N CB 0.202 38.686 38.487 -0.005 0.000 1.013 275 N HN 0.464 nan 8.380 nan 0.000 0.426 276 M N 1.068 120.713 119.600 0.074 0.000 2.505 276 M HA 0.123 4.604 4.480 0.001 0.000 0.230 276 M C -0.095 176.251 176.300 0.076 0.000 1.153 276 M CA 0.080 55.440 55.300 0.101 0.000 0.997 276 M CB -0.608 32.034 32.600 0.069 0.000 1.606 276 M HN 0.023 nan 8.290 nan 0.000 0.481 277 E N 2.076 122.310 120.200 0.056 0.000 2.417 277 E HA -0.009 4.342 4.350 0.001 0.000 0.261 277 E C 0.263 176.923 176.600 0.100 0.000 1.000 277 E CA 0.873 57.324 56.400 0.085 0.000 0.919 277 E CB 0.439 30.200 29.700 0.101 0.000 0.955 277 E HN 0.323 nan 8.360 nan 0.000 0.455 278 E N 1.947 122.260 120.200 0.188 0.000 2.676 278 E HA 0.070 4.420 4.350 0.001 0.000 0.225 278 E C -0.425 176.372 176.600 0.329 0.000 0.944 278 E CA -0.111 56.446 56.400 0.262 0.000 1.156 278 E CB 0.774 30.538 29.700 0.106 0.000 1.117 278 E HN 0.439 nan 8.360 nan 0.000 0.523 279 S N 1.021 116.885 115.700 0.272 0.000 2.549 279 S HA -0.036 4.435 4.470 0.001 0.000 0.286 279 S C 1.619 176.288 174.600 0.115 0.000 1.314 279 S CA 0.461 58.773 58.200 0.187 0.000 1.062 279 S CB 0.957 64.288 63.200 0.218 0.000 0.865 279 S HN 0.344 nan 8.310 nan 0.000 0.498 280 T N 3.484 118.033 114.554 -0.008 0.000 2.849 280 T HA -0.155 4.196 4.350 0.001 0.000 0.270 280 T C 1.328 175.983 174.700 -0.075 0.000 1.066 280 T CA 1.367 63.409 62.100 -0.097 0.000 1.130 280 T CB -0.678 68.078 68.868 -0.186 0.000 0.864 280 T HN 0.758 nan 8.240 nan 0.000 0.481 281 Y N 1.258 121.577 120.300 0.033 0.000 2.224 281 Y HA 0.064 4.615 4.550 0.001 0.000 0.289 281 Y C 2.439 178.391 175.900 0.087 0.000 1.146 281 Y CA 0.337 58.447 58.100 0.017 0.000 1.182 281 Y CB -0.349 38.098 38.460 -0.022 0.000 0.983 281 Y HN 0.219 nan 8.280 nan 0.000 0.524 282 I N -1.706 118.972 120.570 0.181 0.000 2.480 282 I HA -0.251 3.919 4.170 0.001 0.000 0.251 282 I C 2.151 178.178 176.117 -0.151 0.000 1.124 282 I CA 0.979 62.333 61.300 0.089 0.000 1.444 282 I CB -1.559 36.568 38.000 0.211 0.000 1.098 282 I HN 0.215 nan 8.210 nan 0.000 0.428 283 Y N 1.782 121.706 120.300 -0.627 0.000 2.114 283 Y HA -0.307 4.243 4.550 0.001 0.000 0.282 283 Y C 3.017 178.688 175.900 -0.381 0.000 1.165 283 Y CA 2.136 59.585 58.100 -1.085 0.000 1.148 283 Y CB -0.427 37.332 38.460 -1.170 0.000 0.972 283 Y HN 0.072 nan 8.280 nan 0.000 0.504 284 S N -0.334 115.277 115.700 -0.148 0.000 2.368 284 S HA -0.184 4.287 4.470 0.001 0.000 0.225 284 S C 2.026 176.647 174.600 0.034 0.000 1.030 284 S CA 1.346 59.559 58.200 0.022 0.000 0.999 284 S CB -0.798 62.678 63.200 0.460 0.000 0.844 284 S HN 0.491 nan 8.310 nan 0.000 0.459 285 L N 0.541 121.732 121.223 -0.054 0.000 2.046 285 L HA -0.030 4.310 4.340 0.001 0.000 0.208 285 L C 2.018 178.811 176.870 -0.129 0.000 1.077 285 L CA 2.024 56.641 54.840 -0.372 0.000 0.747 285 L CB -1.032 40.717 42.059 -0.517 0.000 0.896 285 L HN 0.504 nan 8.230 nan 0.000 0.432 286 Y N 0.033 120.205 120.300 -0.213 0.000 2.293 286 Y HA -0.147 4.403 4.550 0.001 0.000 0.291 286 Y C 2.396 178.156 175.900 -0.234 0.000 1.137 286 Y CA 1.613 59.627 58.100 -0.144 0.000 1.202 286 Y CB 0.040 38.482 38.460 -0.031 0.000 0.990 286 Y HN 0.266 nan 8.280 nan 0.000 0.537 287 E N -0.680 119.306 120.200 -0.357 0.000 2.152 287 E HA -0.119 4.231 4.350 0.001 0.000 0.192 287 E C 2.156 178.602 176.600 -0.255 0.000 0.983 287 E CA 1.474 57.634 56.400 -0.401 0.000 0.818 287 E CB -0.489 28.892 29.700 -0.531 0.000 0.758 287 E HN 0.461 nan 8.360 nan 0.000 0.467 288 T N 1.820 116.275 114.554 -0.165 0.000 2.708 288 T HA -0.108 4.242 4.350 0.001 0.000 0.266 288 T C 2.125 176.752 174.700 -0.122 0.000 1.037 288 T CA 1.051 63.106 62.100 -0.075 0.000 1.146 288 T CB -0.246 68.631 68.868 0.016 0.000 0.865 288 T HN 0.128 nan 8.240 nan 0.000 0.435 289 I N 0.845 121.277 120.570 -0.229 0.000 2.151 289 I HA -0.254 3.916 4.170 0.001 0.000 0.243 289 I C 2.846 178.707 176.117 -0.426 0.000 1.080 289 I CA 1.546 62.630 61.300 -0.360 0.000 1.339 289 I CB -0.457 37.244 38.000 -0.498 0.000 1.039 289 I HN 0.156 nan 8.210 nan 0.000 0.409 290 R N 0.904 121.134 120.500 -0.450 0.000 2.091 290 R HA -0.246 4.094 4.340 0.001 0.000 0.238 290 R C 2.319 178.536 176.300 -0.139 0.000 1.136 290 R CA 1.890 57.799 56.100 -0.319 0.000 0.959 290 R CB -0.186 29.922 30.300 -0.319 0.000 0.856 290 R HN 0.440 nan 8.270 nan 0.000 0.437 291 Q N -0.031 119.691 119.800 -0.130 0.000 2.020 291 Q HA -0.158 4.182 4.340 0.001 0.000 0.202 291 Q C 2.201 178.202 176.000 0.002 0.000 0.982 291 Q CA 1.640 57.374 55.803 -0.114 0.000 0.838 291 Q CB -0.059 28.651 28.738 -0.047 0.000 0.899 291 Q HN 0.350 nan 8.270 nan 0.000 0.423 292 I N -0.182 120.490 120.570 0.170 0.000 2.163 292 I HA -0.288 3.883 4.170 0.001 0.000 0.243 292 I C 2.117 178.417 176.117 0.306 0.000 1.085 292 I CA 1.640 63.132 61.300 0.320 0.000 1.347 292 I CB -1.142 37.001 38.000 0.238 0.000 1.044 292 I HN 0.266 nan 8.210 nan 0.000 0.408 293 Y N 1.256 121.583 120.300 0.045 0.000 2.165 293 Y HA -0.190 4.361 4.550 0.001 0.000 0.286 293 Y C 2.721 178.598 175.900 -0.038 0.000 1.155 293 Y CA 1.076 59.223 58.100 0.078 0.000 1.164 293 Y CB -1.128 37.403 38.460 0.118 0.000 0.978 293 Y HN 0.156 nan 8.280 nan 0.000 0.513 294 A N -0.994 121.868 122.820 0.070 0.000 1.902 294 A HA -0.209 4.111 4.320 0.001 0.000 0.217 294 A C 1.974 179.486 177.584 -0.119 0.000 1.181 294 A CA 1.492 53.485 52.037 -0.073 0.000 0.623 294 A CB -1.245 17.651 19.000 -0.173 0.000 0.818 294 A HN 0.459 nan 8.150 nan 0.000 0.443 295 Y N 0.413 120.678 120.300 -0.058 0.000 2.165 295 Y HA -0.140 4.410 4.550 0.001 0.000 0.286 295 Y C 2.287 178.079 175.900 -0.179 0.000 1.155 295 Y CA 1.628 59.672 58.100 -0.094 0.000 1.164 295 Y CB -0.059 38.357 38.460 -0.074 0.000 0.978 295 Y HN 0.291 nan 8.280 nan 0.000 0.513 296 E N -0.962 119.157 120.200 -0.136 0.000 2.489 296 E HA 0.110 4.461 4.350 0.001 0.000 0.193 296 E C 1.679 177.923 176.600 -0.593 0.000 1.057 296 E CA 0.737 56.853 56.400 -0.474 0.000 0.866 296 E CB -0.189 28.981 29.700 -0.883 0.000 0.916 296 E HN 0.480 nan 8.360 nan 0.000 0.500 297 G N 1.568 110.167 108.800 -0.336 0.000 2.160 297 G HA2 -0.271 3.689 3.960 0.001 0.000 0.251 297 G HA3 -0.271 3.689 3.960 0.001 0.000 0.251 297 G C -0.063 174.762 174.900 -0.124 0.000 1.008 297 G CA -0.014 44.967 45.100 -0.198 0.000 0.724 297 G HN 0.100 nan 8.290 nan 0.000 0.514 298 F N 1.294 121.182 119.950 -0.104 0.000 2.382 298 F HA 0.473 5.000 4.527 0.000 0.000 0.331 298 F C 1.585 177.363 175.800 -0.036 0.000 1.121 298 F CA -0.601 57.306 58.000 -0.156 0.000 1.183 298 F CB 0.332 39.053 39.000 -0.464 0.000 1.207 298 F HN -0.018 nan 8.300 nan 0.000 0.555 299 T N 2.280 116.955 114.554 0.201 0.000 2.866 299 T HA -0.022 4.328 4.350 0.001 0.000 0.293 299 T C 0.166 175.003 174.700 0.229 0.000 1.005 299 T CA -0.086 62.105 62.100 0.153 0.000 1.162 299 T CB -0.249 68.679 68.868 0.100 0.000 0.968 299 T HN 0.409 nan 8.240 nan 0.000 0.530 300 E N 4.385 124.690 120.200 0.175 0.000 2.384 300 E HA 0.110 4.461 4.350 0.001 0.000 0.266 300 E C -1.655 175.027 176.600 0.136 0.000 1.012 300 E CA -1.448 55.048 56.400 0.161 0.000 0.901 300 E CB 0.433 30.182 29.700 0.082 0.000 0.967 300 E HN 0.446 nan 8.360 nan 0.000 0.435 301 P HA 0.147 nan 4.420 nan 0.000 0.273 301 P C -2.570 174.826 177.300 0.161 0.000 1.250 301 P CA -1.211 61.946 63.100 0.096 0.000 0.793 301 P CB -0.338 31.330 31.700 -0.053 0.000 1.011 302 P HA 0.073 nan 4.420 nan 0.000 0.269 302 P C 0.080 177.580 177.300 0.333 0.000 1.217 302 P CA 0.133 63.373 63.100 0.234 0.000 0.783 302 P CB 0.130 31.952 31.700 0.202 0.000 0.898 303 N N 0.638 119.495 118.700 0.261 0.000 2.454 303 N HA -0.051 4.689 4.740 0.001 0.000 0.254 303 N C -0.085 175.639 175.510 0.356 0.000 1.228 303 N CA -0.066 53.174 53.050 0.317 0.000 0.900 303 N CB 0.220 38.839 38.487 0.219 0.000 1.089 303 N HN 0.523 nan 8.380 nan 0.000 0.449 304 W N 4.607 126.067 121.300 0.267 0.000 2.343 304 W HA -0.057 4.603 4.660 0.001 0.000 0.337 304 W C 0.018 176.558 176.519 0.036 0.000 1.320 304 W CA -0.136 57.286 57.345 0.128 0.000 1.290 304 W CB 0.078 29.758 29.460 0.366 0.000 1.206 304 W HN 0.490 nan 8.180 nan 0.000 0.565 305 L N 4.694 125.473 121.223 -0.741 0.000 3.823 305 L HA -0.305 4.035 4.340 0.001 0.000 0.525 305 L C 1.026 177.756 176.870 -0.235 0.000 1.247 305 L CA 0.636 55.072 54.840 -0.674 0.000 0.776 305 L CB -1.078 40.326 42.059 -1.092 0.000 1.443 305 L HN 0.588 nan 8.230 nan 0.000 0.831 306 E N -0.050 120.138 120.200 -0.019 0.000 2.474 306 E HA -0.019 4.331 4.350 0.001 0.000 0.194 306 E C 1.582 178.235 176.600 0.087 0.000 1.041 306 E CA 1.196 57.623 56.400 0.045 0.000 0.874 306 E CB 0.166 29.915 29.700 0.081 0.000 0.914 306 E HN 0.825 nan 8.360 nan 0.000 0.498 307 H N -3.417 115.640 119.070 -0.021 0.000 2.470 307 H HA 0.074 4.630 4.556 0.001 0.000 0.289 307 H C 1.455 176.790 175.328 0.011 0.000 1.033 307 H CA 1.199 57.244 56.048 -0.004 0.000 1.331 307 H CB -0.153 29.599 29.762 -0.018 0.000 1.414 307 H HN 0.143 nan 8.280 nan 0.000 0.545 308 H N 0.152 118.890 119.070 -0.555 0.000 2.299 308 H HA 0.042 4.599 4.556 0.001 0.000 0.302 308 H C 1.711 176.929 175.328 -0.183 0.000 1.078 308 H CA 1.596 57.415 56.048 -0.383 0.000 1.323 308 H CB -0.541 28.959 29.762 -0.436 0.000 1.381 308 H HN 0.715 nan 8.280 nan 0.000 0.498 309 H N 0.000 119.066 119.070 -0.007 0.000 2.539 309 H HA 0.000 4.556 4.556 0.001 0.000 0.296 309 H CA 0.000 56.050 56.048 0.004 0.000 1.023 309 H CB 0.000 29.772 29.762 0.016 0.000 1.292 309 H HN 0.000 nan 8.280 nan 0.000 0.496