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 3oe7_1_Y DATA FIRST_RESID 1 DATA SEQUENCE ATLKEVEMRL KSIKNIEKIT KTMKIVASTR LSKAEKAKIS AKKMDXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXITSD KGLCGSIHSQ LAKAVRRHLN DATA SEQUENCE DQPXXXXVTI GDKIKMQLLR THPNXXXXXI NGIGKDAPTF QESALIADKL DATA SEQUENCE LSVMKAXXXX XISIFYNDPV SSLSFEPSXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX EYTLANQMLT AMAQGYAAEI SARRNAMDNA SKNAGDMINR DATA SEQUENCE YSILYNRTRQ AVITNELVDT ITGAS 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.596 177.584 0.020 0.000 1.274 1 A CA 0.000 52.054 52.037 0.028 0.000 0.836 1 A CB 0.000 19.011 19.000 0.019 0.000 0.831 2 T N 1.569 116.135 114.554 0.020 0.000 2.926 2 T HA 0.352 4.702 4.350 0.000 0.000 0.307 2 T C 1.352 176.064 174.700 0.020 0.000 1.059 2 T CA 0.541 62.649 62.100 0.012 0.000 1.122 2 T CB 1.219 70.095 68.868 0.014 0.000 0.972 2 T HN 0.574 nan 8.240 nan 0.000 0.545 3 L N 2.260 123.483 121.223 -0.000 0.000 2.046 3 L HA -0.061 4.279 4.340 0.000 0.000 0.208 3 L C 2.586 179.507 176.870 0.086 0.000 1.077 3 L CA 1.596 56.436 54.840 -0.001 0.000 0.747 3 L CB -0.267 41.748 42.059 -0.073 0.000 0.896 3 L HN 0.629 nan 8.230 nan 0.000 0.432 4 K N -0.380 120.054 120.400 0.058 0.000 2.148 4 K HA -0.188 4.132 4.320 0.000 0.000 0.204 4 K C 1.887 178.514 176.600 0.044 0.000 1.050 4 K CA 1.451 57.773 56.287 0.060 0.000 0.942 4 K CB 0.016 32.536 32.500 0.034 0.000 0.724 4 K HN 0.470 nan 8.250 nan 0.000 0.446 5 E N -0.078 120.144 120.200 0.036 0.000 2.106 5 E HA -0.144 4.206 4.350 0.000 0.000 0.192 5 E C 1.844 178.453 176.600 0.015 0.000 0.984 5 E CA 1.216 57.629 56.400 0.021 0.000 0.806 5 E CB 0.183 29.898 29.700 0.024 0.000 0.750 5 E HN 0.093 nan 8.360 nan 0.000 0.458 6 V N 1.490 121.441 119.914 0.062 0.000 2.548 6 V HA -0.206 3.914 4.120 0.000 0.000 0.249 6 V C 2.345 178.459 176.094 0.034 0.000 1.055 6 V CA 1.612 63.958 62.300 0.078 0.000 1.065 6 V CB -0.427 31.527 31.823 0.218 0.000 0.681 6 V HN 0.289 nan 8.190 nan 0.000 0.462 7 E N 1.088 121.342 120.200 0.089 0.000 2.051 7 E HA -0.261 4.089 4.350 0.000 0.000 0.192 7 E C 2.258 178.820 176.600 -0.064 0.000 0.991 7 E CA 2.124 58.533 56.400 0.015 0.000 0.799 7 E CB -0.128 29.623 29.700 0.085 0.000 0.748 7 E HN 0.749 nan 8.360 nan 0.000 0.449 8 M N -0.562 119.008 119.600 -0.049 0.000 2.288 8 M HA 0.044 4.524 4.480 0.000 0.000 0.266 8 M C 2.265 178.498 176.300 -0.112 0.000 1.072 8 M CA 1.177 56.438 55.300 -0.066 0.000 1.132 8 M CB -0.191 32.385 32.600 -0.040 0.000 1.386 8 M HN -0.150 nan 8.290 nan 0.000 0.432 9 R N 1.242 121.646 120.500 -0.160 0.000 2.075 9 R HA -0.045 4.295 4.340 0.000 0.000 0.232 9 R C 2.097 178.176 176.300 -0.367 0.000 1.126 9 R CA 1.545 57.474 56.100 -0.284 0.000 0.963 9 R CB -0.786 29.274 30.300 -0.401 0.000 0.858 9 R HN 0.513 nan 8.270 nan 0.000 0.435 10 L N 0.684 121.707 121.223 -0.334 0.000 2.093 10 L HA -0.029 4.311 4.340 0.000 0.000 0.208 10 L C 1.942 178.715 176.870 -0.163 0.000 1.085 10 L CA 1.869 56.553 54.840 -0.260 0.000 0.755 10 L CB -0.334 41.602 42.059 -0.204 0.000 0.904 10 L HN 0.129 nan 8.230 nan 0.000 0.435 11 K N -1.456 118.860 120.400 -0.140 0.000 2.418 11 K HA -0.062 4.258 4.320 0.000 0.000 0.195 11 K C 2.194 178.746 176.600 -0.079 0.000 1.035 11 K CA 0.773 57.001 56.287 -0.099 0.000 1.003 11 K CB 0.100 32.549 32.500 -0.085 0.000 0.793 11 K HN 0.436 nan 8.250 nan 0.000 0.494 12 S N 0.795 116.439 115.700 -0.093 0.000 2.345 12 S HA -0.045 4.425 4.470 0.000 0.000 0.219 12 S C 1.833 176.400 174.600 -0.056 0.000 1.031 12 S CA 0.773 58.931 58.200 -0.071 0.000 0.984 12 S CB -0.069 63.084 63.200 -0.078 0.000 0.874 12 S HN 0.290 nan 8.310 nan 0.000 0.451 13 I N 1.057 121.586 120.570 -0.068 0.000 2.439 13 I HA -0.053 4.117 4.170 0.000 0.000 0.251 13 I C 2.585 178.688 176.117 -0.023 0.000 1.139 13 I CA 0.881 62.162 61.300 -0.031 0.000 1.438 13 I CB -0.235 37.760 38.000 -0.009 0.000 1.085 13 I HN 0.250 nan 8.210 nan 0.000 0.427 14 K N 0.544 120.920 120.400 -0.040 0.000 2.211 14 K HA -0.186 4.134 4.320 0.000 0.000 0.204 14 K C 1.817 178.402 176.600 -0.026 0.000 1.047 14 K CA 1.278 57.545 56.287 -0.033 0.000 0.935 14 K CB -0.163 32.306 32.500 -0.050 0.000 0.728 14 K HN 0.405 nan 8.250 nan 0.000 0.452 15 N N 0.078 118.762 118.700 -0.027 0.000 2.415 15 N HA 0.051 4.791 4.740 0.000 0.000 0.174 15 N C 1.659 177.161 175.510 -0.014 0.000 1.048 15 N CA 0.099 53.137 53.050 -0.020 0.000 0.895 15 N CB 0.348 38.822 38.487 -0.023 0.000 1.036 15 N HN 0.057 nan 8.380 nan 0.000 0.449 16 I N 1.176 121.738 120.570 -0.013 0.000 2.439 16 I HA -0.176 3.994 4.170 0.000 0.000 0.251 16 I C 2.501 178.617 176.117 -0.002 0.000 1.139 16 I CA 0.819 62.115 61.300 -0.006 0.000 1.438 16 I CB -0.169 37.829 38.000 -0.004 0.000 1.085 16 I HN 0.223 nan 8.210 nan 0.000 0.427 17 E N 1.930 122.129 120.200 -0.001 0.000 2.031 17 E HA -0.281 4.069 4.350 0.000 0.000 0.193 17 E C 2.040 178.639 176.600 -0.002 0.000 0.994 17 E CA 1.313 57.714 56.400 0.001 0.000 0.800 17 E CB -0.017 29.684 29.700 0.003 0.000 0.752 17 E HN 0.313 nan 8.360 nan 0.000 0.447 18 K N 0.197 120.593 120.400 -0.005 0.000 2.555 18 K HA -0.023 4.297 4.320 0.000 0.000 0.193 18 K C 1.864 178.461 176.600 -0.005 0.000 1.032 18 K CA 0.101 56.384 56.287 -0.006 0.000 1.004 18 K CB 0.106 32.600 32.500 -0.009 0.000 0.804 18 K HN 0.228 nan 8.250 nan 0.000 0.496 19 I N -0.182 120.386 120.570 -0.004 0.000 2.512 19 I HA -0.191 3.979 4.170 0.000 0.000 0.247 19 I C 2.223 178.340 176.117 -0.000 0.000 1.094 19 I CA 1.100 62.399 61.300 -0.002 0.000 1.427 19 I CB -0.064 37.935 38.000 -0.001 0.000 1.149 19 I HN 0.165 nan 8.210 nan 0.000 0.438 20 T N -0.961 113.593 114.554 0.001 0.000 2.995 20 T HA -0.044 4.306 4.350 0.000 0.000 0.269 20 T C 1.981 176.681 174.700 -0.001 0.000 1.091 20 T CA 1.208 63.309 62.100 0.001 0.000 1.128 20 T CB -0.435 68.434 68.868 0.003 0.000 0.891 20 T HN 0.289 nan 8.240 nan 0.000 0.492 21 K N 1.429 121.829 120.400 -0.001 0.000 2.211 21 K HA 0.024 4.344 4.320 0.000 0.000 0.203 21 K C 2.372 178.970 176.600 -0.003 0.000 1.050 21 K CA 1.653 57.939 56.287 -0.002 0.000 0.945 21 K CB -1.578 30.921 32.500 -0.002 0.000 0.732 21 K HN 0.633 nan 8.250 nan 0.000 0.451 22 T N 1.093 115.646 114.554 -0.002 0.000 2.809 22 T HA -0.045 4.305 4.350 0.000 0.000 0.260 22 T C 2.149 176.847 174.700 -0.002 0.000 1.039 22 T CA 1.200 63.299 62.100 -0.002 0.000 1.141 22 T CB -0.154 68.713 68.868 -0.001 0.000 0.869 22 T HN 0.320 nan 8.240 nan 0.000 0.437 23 M N 1.600 121.199 119.600 -0.002 0.000 2.195 23 M HA -0.119 4.361 4.480 0.000 0.000 0.260 23 M C 2.215 178.511 176.300 -0.007 0.000 1.066 23 M CA 1.438 56.736 55.300 -0.003 0.000 1.089 23 M CB -1.035 31.564 32.600 -0.001 0.000 1.377 23 M HN 0.264 nan 8.290 nan 0.000 0.411 24 K N 1.116 121.511 120.400 -0.008 0.000 2.020 24 K HA -0.168 4.152 4.320 0.000 0.000 0.212 24 K C 1.731 178.324 176.600 -0.012 0.000 1.050 24 K CA 1.675 57.956 56.287 -0.011 0.000 0.929 24 K CB -0.110 32.385 32.500 -0.008 0.000 0.714 24 K HN 0.335 nan 8.250 nan 0.000 0.443 25 I N 0.382 120.947 120.570 -0.009 0.000 3.030 25 I HA -0.132 4.038 4.170 0.000 0.000 0.270 25 I C 2.063 178.176 176.117 -0.007 0.000 1.211 25 I CA 0.071 61.366 61.300 -0.008 0.000 1.479 25 I CB 0.191 38.188 38.000 -0.005 0.000 1.105 25 I HN -0.060 nan 8.210 nan 0.000 0.447 26 V N 1.375 121.286 119.914 -0.005 0.000 2.407 26 V HA -0.282 3.838 4.120 0.000 0.000 0.248 26 V C 2.640 178.731 176.094 -0.006 0.000 1.055 26 V CA 2.212 64.511 62.300 -0.002 0.000 1.049 26 V CB -0.707 31.117 31.823 0.002 0.000 0.662 26 V HN 0.526 nan 8.190 nan 0.000 0.455 27 A N -1.271 121.540 122.820 -0.015 0.000 2.030 27 A HA -0.057 4.263 4.320 0.000 0.000 0.215 27 A C 2.384 179.947 177.584 -0.035 0.000 1.164 27 A CA 1.324 53.342 52.037 -0.031 0.000 0.697 27 A CB -0.325 18.651 19.000 -0.041 0.000 0.827 27 A HN 0.469 nan 8.150 nan 0.000 0.457 28 S N 0.125 115.810 115.700 -0.025 0.000 2.447 28 S HA -0.117 4.353 4.470 0.000 0.000 0.233 28 S C 2.016 176.606 174.600 -0.017 0.000 1.006 28 S CA 1.808 59.994 58.200 -0.023 0.000 0.957 28 S CB -0.360 62.830 63.200 -0.017 0.000 0.773 28 S HN 0.880 nan 8.310 nan 0.000 0.507 29 T N -0.623 113.925 114.554 -0.011 0.000 3.051 29 T HA 0.179 4.529 4.350 0.000 0.000 0.255 29 T C 1.503 176.204 174.700 0.001 0.000 1.085 29 T CA 0.099 62.197 62.100 -0.003 0.000 1.109 29 T CB -0.096 68.773 68.868 0.001 0.000 0.921 29 T HN 0.187 nan 8.240 nan 0.000 0.488 30 R N 0.096 120.594 120.500 -0.004 0.000 2.313 30 R HA 0.287 4.627 4.340 0.000 0.000 0.199 30 R C 1.969 178.254 176.300 -0.025 0.000 0.958 30 R CA 0.047 56.148 56.100 0.003 0.000 1.047 30 R CB -0.312 29.991 30.300 0.004 0.000 0.955 30 R HN 0.351 nan 8.270 nan 0.000 0.481 31 L N -0.168 121.035 121.223 -0.034 0.000 2.056 31 L HA -0.075 4.265 4.340 0.000 0.000 0.207 31 L C 1.825 178.684 176.870 -0.019 0.000 1.078 31 L CA 1.791 56.605 54.840 -0.044 0.000 0.749 31 L CB -0.270 41.766 42.059 -0.038 0.000 0.901 31 L HN -0.003 nan 8.230 nan 0.000 0.433 32 S N -0.526 115.172 115.700 -0.004 0.000 2.383 32 S HA -0.127 4.343 4.470 0.000 0.000 0.227 32 S C 1.804 176.418 174.600 0.023 0.000 1.026 32 S CA 1.183 59.387 58.200 0.007 0.000 0.981 32 S CB -0.196 63.009 63.200 0.007 0.000 0.818 32 S HN 0.451 nan 8.310 nan 0.000 0.472 33 K N 1.113 121.535 120.400 0.036 0.000 2.365 33 K HA 0.141 4.461 4.320 0.000 0.000 0.199 33 K C 1.906 178.574 176.600 0.114 0.000 1.045 33 K CA 0.831 57.159 56.287 0.069 0.000 0.962 33 K CB -0.073 32.477 32.500 0.083 0.000 0.759 33 K HN 0.307 nan 8.250 nan 0.000 0.469 34 A N 0.958 123.823 122.820 0.075 0.000 2.044 34 A HA -0.018 4.302 4.320 0.000 0.000 0.213 34 A C 1.678 179.291 177.584 0.047 0.000 1.169 34 A CA 0.501 52.581 52.037 0.072 0.000 0.724 34 A CB 0.132 19.067 19.000 -0.108 0.000 0.840 34 A HN 0.043 nan 8.150 nan 0.000 0.463 35 E N 0.454 120.669 120.200 0.024 0.000 2.046 35 E HA -0.140 4.210 4.350 0.000 0.000 0.190 35 E C 1.757 178.374 176.600 0.028 0.000 0.982 35 E CA 1.264 57.675 56.400 0.018 0.000 0.800 35 E CB -0.298 29.406 29.700 0.007 0.000 0.756 35 E HN 0.485 nan 8.360 nan 0.000 0.449 36 K N 0.884 121.303 120.400 0.033 0.000 2.283 36 K HA 0.008 4.328 4.320 0.000 0.000 0.202 36 K C 1.789 178.410 176.600 0.036 0.000 1.048 36 K CA 0.964 57.268 56.287 0.029 0.000 0.948 36 K CB -0.164 32.352 32.500 0.026 0.000 0.742 36 K HN 0.098 nan 8.250 nan 0.000 0.458 37 A N 0.400 123.254 122.820 0.057 0.000 1.968 37 A HA -0.098 4.222 4.320 0.000 0.000 0.217 37 A C 1.996 179.612 177.584 0.054 0.000 1.169 37 A CA 1.204 53.279 52.037 0.063 0.000 0.638 37 A CB -0.287 18.781 19.000 0.114 0.000 0.812 37 A HN 0.180 nan 8.150 nan 0.000 0.446 38 K N -0.397 120.035 120.400 0.054 0.000 2.167 38 K HA -0.009 4.311 4.320 0.000 0.000 0.203 38 K C 1.655 178.269 176.600 0.024 0.000 1.052 38 K CA 0.811 57.121 56.287 0.039 0.000 0.956 38 K CB -0.117 32.402 32.500 0.031 0.000 0.735 38 K HN 0.376 nan 8.250 nan 0.000 0.451 39 I N 1.348 121.931 120.570 0.020 0.000 2.233 39 I HA -0.139 4.031 4.170 0.000 0.000 0.243 39 I C 2.627 178.751 176.117 0.012 0.000 1.093 39 I CA 1.387 62.695 61.300 0.013 0.000 1.380 39 I CB -1.529 36.477 38.000 0.011 0.000 1.067 39 I HN 0.143 nan 8.210 nan 0.000 0.413 40 S N 0.654 116.362 115.700 0.013 0.000 2.507 40 S HA 0.145 4.615 4.470 0.000 0.000 0.235 40 S C 2.043 176.648 174.600 0.008 0.000 0.988 40 S CA 1.302 59.507 58.200 0.009 0.000 0.944 40 S CB -0.221 62.984 63.200 0.009 0.000 0.762 40 S HN 0.406 nan 8.310 nan 0.000 0.526 41 A N 0.098 122.925 122.820 0.012 0.000 2.140 41 A HA 0.492 4.812 4.320 0.000 0.000 0.209 41 A C 2.234 179.823 177.584 0.008 0.000 1.181 41 A CA 1.274 53.317 52.037 0.010 0.000 0.824 41 A CB -0.420 18.589 19.000 0.016 0.000 0.879 41 A HN 0.548 nan 8.150 nan 0.000 0.480 42 K N -0.174 120.231 120.400 0.009 0.000 2.243 42 K HA 0.162 4.482 4.320 0.000 0.000 0.201 42 K C 2.212 178.814 176.600 0.004 0.000 1.051 42 K CA 1.768 58.059 56.287 0.006 0.000 0.970 42 K CB -1.034 31.470 32.500 0.007 0.000 0.755 42 K HN 0.611 nan 8.250 nan 0.000 0.465 43 K N -0.738 119.665 120.400 0.004 0.000 2.044 43 K HA 0.422 4.742 4.320 0.000 0.000 0.204 43 K C 2.511 179.113 176.600 0.002 0.000 1.045 43 K CA 1.682 57.971 56.287 0.003 0.000 0.951 43 K CB -1.000 31.502 32.500 0.003 0.000 0.738 43 K HN 0.754 nan 8.250 nan 0.000 0.443 44 M N 2.136 121.737 119.600 0.002 0.000 2.726 44 M HA 0.392 4.872 4.480 0.000 0.000 0.211 44 M C 0.676 176.976 176.300 -0.000 0.000 1.190 44 M CA 1.139 56.439 55.300 0.000 0.000 1.000 44 M CB -2.006 30.594 32.600 -0.000 0.000 1.790 44 M HN 0.780 nan 8.290 nan 0.000 0.467 78 T N 0.245 114.843 114.554 0.073 0.000 1.944 78 T HA 0.821 5.171 4.350 0.000 0.000 0.177 78 T C 0.675 175.452 174.700 0.129 0.000 0.694 78 T CA 0.609 62.761 62.100 0.087 0.000 1.337 78 T CB 0.582 69.492 68.868 0.070 0.000 3.196 78 T HN 1.505 nan 8.240 nan 0.000 0.405 79 S N 0.116 115.962 115.700 0.243 0.000 2.806 79 S HA 0.594 5.064 4.470 0.000 0.000 0.315 79 S C -0.520 174.215 174.600 0.225 0.000 1.127 79 S CA -0.685 57.666 58.200 0.253 0.000 0.918 79 S CB 1.607 64.955 63.200 0.245 0.000 1.240 79 S HN 0.669 nan 8.310 nan 0.000 0.552 80 D N 0.419 120.905 120.400 0.144 0.000 2.571 80 D HA 0.261 4.901 4.640 0.000 0.000 0.239 80 D C -0.838 175.493 176.300 0.051 0.000 1.267 80 D CA 0.144 54.176 54.000 0.053 0.000 0.823 80 D CB 0.298 41.121 40.800 0.038 0.000 1.056 80 D HN 0.125 nan 8.370 nan 0.000 0.494 81 K N -0.255 120.221 120.400 0.126 0.000 2.501 81 K HA 0.473 4.793 4.320 0.000 0.000 0.252 81 K C 0.089 176.817 176.600 0.212 0.000 0.934 81 K CA -0.634 55.726 56.287 0.122 0.000 0.797 81 K CB 2.484 35.049 32.500 0.109 0.000 1.270 81 K HN 0.013 nan 8.250 nan 0.000 0.431 82 G N 0.478 109.348 108.800 0.118 0.000 2.543 82 G HA2 0.471 4.431 3.960 0.000 0.000 0.267 82 G HA3 0.471 4.431 3.960 0.000 0.000 0.267 82 G C 0.235 175.193 174.900 0.097 0.000 1.406 82 G CA -0.616 44.565 45.100 0.134 0.000 1.048 82 G HN 0.653 nan 8.290 nan 0.000 0.548 83 L N -2.088 119.178 121.223 0.073 0.000 4.089 83 L HA -0.224 4.116 4.340 0.000 0.000 0.408 83 L C 1.160 178.047 176.870 0.028 0.000 1.184 83 L CA 0.245 55.110 54.840 0.042 0.000 0.947 83 L CB -2.210 39.867 42.059 0.031 0.000 2.066 83 L HN 0.634 nan 8.230 nan 0.000 0.851 84 C N -2.493 116.825 119.300 0.031 0.000 2.668 84 C HA 0.729 5.189 4.460 0.000 0.000 0.301 84 C C 1.843 176.817 174.990 -0.025 0.000 1.351 84 C CA -0.250 58.759 59.018 -0.014 0.000 1.757 84 C CB -0.797 26.910 27.740 -0.056 0.000 2.179 84 C HN 1.073 nan 8.230 nan 0.000 0.586 85 G N 2.242 111.041 108.800 -0.002 0.000 2.588 85 G HA2 -0.213 3.747 3.960 0.000 0.000 0.273 85 G HA3 -0.213 3.747 3.960 0.000 0.000 0.273 85 G C 0.397 175.302 174.900 0.007 0.000 1.211 85 G CA 0.806 45.905 45.100 -0.002 0.000 0.958 85 G HN 1.645 nan 8.290 nan 0.000 0.543 86 S N -0.027 115.668 115.700 -0.008 0.000 2.617 86 S HA 0.582 5.052 4.470 0.000 0.000 0.237 86 S C 1.448 176.031 174.600 -0.029 0.000 1.142 86 S CA 0.367 58.570 58.200 0.004 0.000 1.167 86 S CB 0.459 63.667 63.200 0.013 0.000 1.068 86 S HN 0.621 nan 8.310 nan 0.000 0.470 87 I N 2.117 122.627 120.570 -0.101 0.000 2.226 87 I HA -0.126 4.044 4.170 0.000 0.000 0.245 87 I C 2.409 178.427 176.117 -0.165 0.000 1.100 87 I CA 1.546 62.739 61.300 -0.178 0.000 1.374 87 I CB -1.197 36.621 38.000 -0.304 0.000 1.057 87 I HN 0.562 nan 8.210 nan 0.000 0.413 88 H N 0.287 119.363 119.070 0.009 0.000 2.423 88 H HA -0.037 4.519 4.556 0.000 0.000 0.297 88 H C 2.406 177.742 175.328 0.013 0.000 1.075 88 H CA 1.711 57.767 56.048 0.012 0.000 1.342 88 H CB -0.111 29.659 29.762 0.013 0.000 1.395 88 H HN 0.388 nan 8.280 nan 0.000 0.530 89 S N 0.100 115.868 115.700 0.114 0.000 2.458 89 S HA -0.039 4.431 4.470 0.000 0.000 0.223 89 S C 1.900 176.528 174.600 0.046 0.000 1.019 89 S CA 0.186 58.430 58.200 0.074 0.000 0.937 89 S CB 0.099 63.335 63.200 0.059 0.000 0.788 89 S HN 0.322 nan 8.310 nan 0.000 0.511 90 Q N 0.183 119.999 119.800 0.028 0.000 2.123 90 Q HA 0.158 4.498 4.340 0.000 0.000 0.199 90 Q C 1.985 177.996 176.000 0.018 0.000 0.966 90 Q CA 0.938 56.751 55.803 0.016 0.000 0.845 90 Q CB -0.222 28.517 28.738 0.001 0.000 0.907 90 Q HN 0.492 nan 8.270 nan 0.000 0.439 91 L N 0.071 121.304 121.223 0.018 0.000 2.418 91 L HA 0.044 4.384 4.340 0.000 0.000 0.218 91 L C 1.989 178.877 176.870 0.030 0.000 1.125 91 L CA 0.769 55.620 54.840 0.019 0.000 0.835 91 L CB -0.137 41.929 42.059 0.013 0.000 0.953 91 L HN 0.053 nan 8.230 nan 0.000 0.454 92 A N -0.879 121.968 122.820 0.045 0.000 1.929 92 A HA -0.151 4.169 4.320 0.000 0.000 0.216 92 A C 2.306 179.917 177.584 0.044 0.000 1.176 92 A CA 1.395 53.461 52.037 0.048 0.000 0.628 92 A CB -0.248 18.789 19.000 0.063 0.000 0.816 92 A HN 0.374 nan 8.150 nan 0.000 0.444 93 K N -0.646 119.778 120.400 0.041 0.000 2.262 93 K HA 0.191 4.511 4.320 0.000 0.000 0.200 93 K C 1.877 178.499 176.600 0.036 0.000 1.049 93 K CA 0.659 56.970 56.287 0.040 0.000 0.979 93 K CB -0.041 32.480 32.500 0.036 0.000 0.773 93 K HN 0.396 nan 8.250 nan 0.000 0.474 94 A N 0.543 123.381 122.820 0.031 0.000 2.206 94 A HA -0.003 4.317 4.320 0.000 0.000 0.211 94 A C 1.908 179.516 177.584 0.040 0.000 1.158 94 A CA 0.681 52.738 52.037 0.033 0.000 0.761 94 A CB 0.040 19.054 19.000 0.024 0.000 0.801 94 A HN 0.041 nan 8.150 nan 0.000 0.473 95 V N -0.660 119.271 119.914 0.028 0.000 2.685 95 V HA -0.063 4.057 4.120 0.000 0.000 0.244 95 V C 2.377 178.478 176.094 0.011 0.000 1.054 95 V CA 1.205 63.515 62.300 0.016 0.000 1.076 95 V CB -0.491 31.324 31.823 -0.013 0.000 0.725 95 V HN 0.504 nan 8.190 nan 0.000 0.467 96 R N -0.002 120.503 120.500 0.010 0.000 2.189 96 R HA -0.078 4.262 4.340 0.000 0.000 0.223 96 R C 2.396 178.718 176.300 0.036 0.000 1.092 96 R CA 0.990 57.099 56.100 0.016 0.000 0.989 96 R CB -0.242 30.112 30.300 0.090 0.000 0.876 96 R HN 0.465 nan 8.270 nan 0.000 0.457 97 R N -0.839 119.687 120.500 0.043 0.000 2.096 97 R HA -0.148 4.192 4.340 0.000 0.000 0.235 97 R C 1.438 177.746 176.300 0.013 0.000 1.127 97 R CA 1.425 57.543 56.100 0.031 0.000 0.968 97 R CB -0.241 30.083 30.300 0.041 0.000 0.861 97 R HN 0.340 nan 8.270 nan 0.000 0.440 98 H N -1.039 118.019 119.070 -0.019 0.000 2.551 98 H HA 0.128 4.684 4.556 0.000 0.000 0.271 98 H C 0.620 175.925 175.328 -0.039 0.000 0.984 98 H CA -0.050 55.984 56.048 -0.023 0.000 1.164 98 H CB 0.548 30.296 29.762 -0.024 0.000 1.437 98 H HN -0.042 nan 8.280 nan 0.000 0.550 99 L N 0.427 121.670 121.223 0.034 0.000 2.592 99 L HA 0.059 4.399 4.340 0.000 0.000 0.227 99 L C 0.979 177.857 176.870 0.013 0.000 1.127 99 L CA 0.540 55.365 54.840 -0.025 0.000 0.884 99 L CB -0.132 41.812 42.059 -0.192 0.000 1.065 99 L HN 0.324 nan 8.230 nan 0.000 0.457 100 N N -0.320 118.379 118.700 -0.002 0.000 2.416 100 N HA -0.062 4.678 4.740 0.000 0.000 0.177 100 N C 0.428 175.924 175.510 -0.024 0.000 1.036 100 N CA 0.726 53.773 53.050 -0.005 0.000 0.901 100 N CB 0.203 38.676 38.487 -0.023 0.000 0.976 100 N HN 0.317 nan 8.380 nan 0.000 0.444 101 D N -0.490 119.882 120.400 -0.047 0.000 2.369 101 D HA 0.067 4.707 4.640 0.000 0.000 0.211 101 D C -0.095 176.210 176.300 0.008 0.000 1.077 101 D CA 0.251 54.225 54.000 -0.044 0.000 0.842 101 D CB 0.431 41.159 40.800 -0.121 0.000 0.947 101 D HN 0.048 nan 8.370 nan 0.000 0.509 102 Q N 0.788 120.601 119.800 0.022 0.000 2.364 102 Q HA 0.283 4.623 4.340 0.000 0.000 0.251 102 Q C -2.910 173.106 176.000 0.027 0.000 0.927 102 Q CA -1.473 54.349 55.803 0.031 0.000 0.924 102 Q CB 2.035 30.801 28.738 0.047 0.000 1.419 102 Q HN -0.173 nan 8.270 nan 0.000 0.427 109 T N 1.259 115.816 114.554 0.004 0.000 2.841 109 T HA 0.833 5.183 4.350 0.000 0.000 0.283 109 T C -0.558 174.150 174.700 0.013 0.000 1.000 109 T CA -0.583 61.522 62.100 0.009 0.000 0.977 109 T CB 1.633 70.510 68.868 0.015 0.000 0.979 109 T HN 0.495 nan 8.240 nan 0.000 0.446 110 I N 3.188 123.769 120.570 0.018 0.000 2.379 110 I HA 0.570 4.740 4.170 0.000 0.000 0.290 110 I C 1.107 177.246 176.117 0.037 0.000 1.063 110 I CA 0.560 61.873 61.300 0.021 0.000 1.351 110 I CB 0.039 38.050 38.000 0.019 0.000 1.410 110 I HN 1.233 nan 8.210 nan 0.000 0.505 111 G N 3.519 112.337 108.800 0.030 0.000 2.459 111 G HA2 0.046 4.006 3.960 0.000 0.000 0.685 111 G HA3 0.046 4.006 3.960 0.000 0.000 0.685 111 G C -0.382 174.524 174.900 0.010 0.000 1.303 111 G CA -0.152 44.970 45.100 0.036 0.000 0.907 111 G HN 0.592 nan 8.290 nan 0.000 0.632 112 D N -0.829 119.563 120.400 -0.012 0.000 2.380 112 D HA 0.538 5.178 4.640 0.000 0.000 0.212 112 D C 2.213 178.465 176.300 -0.079 0.000 1.021 112 D CA 1.817 55.797 54.000 -0.034 0.000 0.884 112 D CB -0.185 40.597 40.800 -0.030 0.000 1.001 112 D HN 1.416 nan 8.370 nan 0.000 0.506 113 K N -0.196 120.109 120.400 -0.158 0.000 2.400 113 K HA 0.594 4.914 4.320 0.000 0.000 0.194 113 K C 2.210 178.681 176.600 -0.215 0.000 1.033 113 K CA 1.000 57.088 56.287 -0.331 0.000 1.021 113 K CB -0.991 31.013 32.500 -0.826 0.000 0.808 113 K HN 0.944 nan 8.250 nan 0.000 0.505 114 I N 0.511 121.056 120.570 -0.042 0.000 2.585 114 I HA 0.244 4.414 4.170 0.000 0.000 0.254 114 I C 2.699 178.830 176.117 0.022 0.000 1.129 114 I CA 1.749 63.082 61.300 0.055 0.000 1.455 114 I CB -1.237 36.817 38.000 0.090 0.000 1.111 114 I HN 0.528 nan 8.210 nan 0.000 0.433 115 K N -0.002 120.400 120.400 0.002 0.000 2.288 115 K HA 0.276 4.596 4.320 0.000 0.000 0.201 115 K C 2.140 178.740 176.600 0.001 0.000 1.048 115 K CA 2.062 58.351 56.287 0.004 0.000 0.956 115 K CB -1.312 31.188 32.500 0.000 0.000 0.746 115 K HN 1.085 nan 8.250 nan 0.000 0.461 116 M N -0.129 119.461 119.600 -0.017 0.000 2.394 116 M HA 0.104 4.584 4.480 0.000 0.000 0.266 116 M C 2.119 178.419 176.300 -0.000 0.000 1.098 116 M CA 1.280 56.570 55.300 -0.017 0.000 1.149 116 M CB -0.506 32.069 32.600 -0.041 0.000 1.369 116 M HN 0.424 nan 8.290 nan 0.000 0.450 117 Q N 0.394 120.198 119.800 0.006 0.000 2.230 117 Q HA 0.097 4.437 4.340 0.000 0.000 0.202 117 Q C 2.060 178.091 176.000 0.052 0.000 0.963 117 Q CA 1.943 57.766 55.803 0.033 0.000 0.866 117 Q CB -0.333 28.436 28.738 0.052 0.000 0.931 117 Q HN 0.782 nan 8.270 nan 0.000 0.452 118 L N -0.971 120.282 121.223 0.050 0.000 2.607 118 L HA 0.331 4.671 4.340 0.000 0.000 0.228 118 L C 2.463 179.381 176.870 0.081 0.000 1.123 118 L CA 1.031 55.915 54.840 0.074 0.000 0.890 118 L CB -1.769 40.319 42.059 0.048 0.000 1.103 118 L HN 0.252 nan 8.230 nan 0.000 0.468 119 L N -0.775 120.478 121.223 0.049 0.000 2.102 119 L HA 0.253 4.593 4.340 0.000 0.000 0.202 119 L C 2.994 179.882 176.870 0.031 0.000 1.076 119 L CA 1.981 56.843 54.840 0.036 0.000 0.761 119 L CB -1.815 40.254 42.059 0.017 0.000 0.921 119 L HN 0.676 nan 8.230 nan 0.000 0.444 120 R N 0.409 120.925 120.500 0.027 0.000 2.357 120 R HA 0.110 4.450 4.340 0.000 0.000 0.202 120 R C 1.937 178.236 176.300 -0.002 0.000 1.047 120 R CA 2.065 58.172 56.100 0.011 0.000 1.034 120 R CB -1.680 28.627 30.300 0.012 0.000 0.875 120 R HN 0.929 nan 8.270 nan 0.000 0.473 121 T N -4.858 109.704 114.554 0.012 0.000 3.232 121 T HA 0.150 4.500 4.350 0.000 0.000 0.259 121 T C 0.349 174.910 174.700 -0.233 0.000 0.987 121 T CA 0.303 62.355 62.100 -0.080 0.000 1.096 121 T CB 0.107 68.980 68.868 0.010 0.000 1.131 121 T HN 0.518 nan 8.240 nan 0.000 0.445 122 H N 2.305 121.381 119.070 0.010 0.000 2.317 122 H HA 0.464 5.020 4.556 0.000 0.000 0.231 122 H C -2.110 173.222 175.328 0.008 0.000 1.442 122 H CA -1.715 54.339 56.048 0.010 0.000 1.336 122 H CB 0.808 30.578 29.762 0.013 0.000 1.533 122 H HN 0.289 nan 8.280 nan 0.000 0.522 123 P HA -0.068 nan 4.420 nan 0.000 0.223 123 P C 0.122 177.448 177.300 0.043 0.000 1.151 123 P CA 0.911 64.037 63.100 0.044 0.000 0.787 123 P CB 0.601 32.311 31.700 0.017 0.000 0.788 131 N N 3.723 122.423 118.700 0.001 0.000 2.494 131 N HA 0.656 5.396 4.740 0.000 0.000 0.270 131 N C -0.060 175.451 175.510 0.002 0.000 1.285 131 N CA -0.366 52.685 53.050 0.002 0.000 0.812 131 N CB 2.463 40.950 38.487 -0.002 0.000 1.557 131 N HN 0.949 nan 8.380 nan 0.000 0.487 132 G N 0.192 108.995 108.800 0.005 0.000 2.623 132 G HA2 -0.084 3.876 3.960 0.000 0.000 0.281 132 G HA3 -0.084 3.876 3.960 0.000 0.000 0.281 132 G C -0.069 174.832 174.900 0.001 0.000 1.087 132 G CA 0.498 45.600 45.100 0.004 0.000 1.244 132 G HN 0.863 nan 8.290 nan 0.000 0.544 133 I N -2.600 117.974 120.570 0.006 0.000 3.639 133 I HA 0.451 4.621 4.170 0.000 0.000 0.265 133 I C 1.826 177.937 176.117 -0.009 0.000 1.087 133 I CA 0.692 61.987 61.300 -0.008 0.000 1.427 133 I CB -0.645 37.349 38.000 -0.011 0.000 1.824 133 I HN 0.494 nan 8.210 nan 0.000 0.391 134 G N 1.129 109.948 108.800 0.032 0.000 2.991 134 G HA2 0.399 4.359 3.960 0.000 0.000 0.262 134 G HA3 0.399 4.359 3.960 0.000 0.000 0.262 134 G C 0.587 175.564 174.900 0.128 0.000 0.765 134 G CA 0.769 45.918 45.100 0.080 0.000 2.051 134 G HN 0.640 nan 8.290 nan 0.000 0.602 135 K N -0.370 120.070 120.400 0.066 0.000 2.443 135 K HA 0.236 4.556 4.320 0.000 0.000 0.200 135 K C 0.630 177.289 176.600 0.098 0.000 1.278 135 K CA 0.404 56.755 56.287 0.107 0.000 0.925 135 K CB 0.223 32.756 32.500 0.055 0.000 1.225 135 K HN 0.409 nan 8.250 nan 0.000 0.514 136 D N -0.714 119.631 120.400 -0.092 0.000 2.494 136 D HA 0.597 5.237 4.640 0.000 0.000 0.259 136 D C -0.458 175.408 176.300 -0.724 0.000 1.109 136 D CA -0.095 53.783 54.000 -0.204 0.000 1.040 136 D CB 1.808 42.529 40.800 -0.131 0.000 1.175 136 D HN 0.393 nan 8.370 nan 0.000 0.584 137 A N 1.395 123.880 122.820 -0.559 0.000 2.477 137 A HA 0.339 4.659 4.320 0.000 0.000 0.246 137 A C -2.092 175.248 177.584 -0.406 0.000 1.078 137 A CA -0.684 50.986 52.037 -0.613 0.000 0.770 137 A CB -0.274 18.624 19.000 -0.169 0.000 1.011 137 A HN 0.262 nan 8.150 nan 0.000 0.494 138 P HA 0.325 nan 4.420 nan 0.000 0.279 138 P C -0.089 177.145 177.300 -0.110 0.000 1.239 138 P CA -0.016 62.967 63.100 -0.195 0.000 0.789 138 P CB 1.062 32.679 31.700 -0.138 0.000 0.933 139 T N -3.303 111.202 114.554 -0.082 0.000 2.949 139 T HA 0.564 4.914 4.350 0.000 0.000 0.287 139 T C 1.391 176.069 174.700 -0.037 0.000 1.034 139 T CA -0.506 61.561 62.100 -0.055 0.000 1.018 139 T CB 0.263 69.101 68.868 -0.050 0.000 1.135 139 T HN 0.217 nan 8.240 nan 0.000 0.532 140 F N -0.017 119.917 119.950 -0.028 0.000 2.146 140 F HA 0.190 4.717 4.527 0.000 0.000 0.298 140 F C 3.228 179.017 175.800 -0.020 0.000 1.096 140 F CA 1.853 59.841 58.000 -0.020 0.000 1.275 140 F CB -1.833 37.158 39.000 -0.016 0.000 1.008 140 F HN 0.938 nan 8.300 nan 0.000 0.480 141 Q N 0.243 120.031 119.800 -0.021 0.000 2.096 141 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 141 Q C 1.971 177.959 176.000 -0.020 0.000 0.982 141 Q CA 3.119 58.910 55.803 -0.018 0.000 0.850 141 Q CB -1.884 26.843 28.738 -0.018 0.000 0.901 141 Q HN 1.015 nan 8.270 nan 0.000 0.422 142 E N -0.204 119.981 120.200 -0.025 0.000 2.152 142 E HA -0.038 4.312 4.350 0.000 0.000 0.192 142 E C 2.173 178.760 176.600 -0.022 0.000 0.983 142 E CA 1.445 57.829 56.400 -0.026 0.000 0.818 142 E CB -0.686 28.992 29.700 -0.036 0.000 0.758 142 E HN 0.689 nan 8.360 nan 0.000 0.467 143 S N -0.940 114.747 115.700 -0.022 0.000 2.406 143 S HA 0.189 4.659 4.470 0.000 0.000 0.228 143 S C 2.275 176.867 174.600 -0.013 0.000 1.020 143 S CA 1.287 59.477 58.200 -0.017 0.000 0.965 143 S CB -0.215 62.974 63.200 -0.017 0.000 0.798 143 S HN 0.727 nan 8.310 nan 0.000 0.488 144 A N 0.834 123.646 122.820 -0.013 0.000 2.030 144 A HA 0.392 4.712 4.320 0.000 0.000 0.215 144 A C 2.385 179.963 177.584 -0.010 0.000 1.164 144 A CA 1.130 53.160 52.037 -0.011 0.000 0.697 144 A CB -0.985 18.009 19.000 -0.010 0.000 0.827 144 A HN 0.672 nan 8.150 nan 0.000 0.457 145 L N -0.247 120.970 121.223 -0.011 0.000 2.056 145 L HA 0.110 4.450 4.340 0.000 0.000 0.207 145 L C 2.928 179.793 176.870 -0.008 0.000 1.078 145 L CA 2.540 57.374 54.840 -0.010 0.000 0.749 145 L CB -2.099 39.954 42.059 -0.011 0.000 0.901 145 L HN 0.687 nan 8.230 nan 0.000 0.433 146 I N -1.071 119.493 120.570 -0.009 0.000 2.353 146 I HA 0.254 4.424 4.170 0.000 0.000 0.248 146 I C 2.871 178.984 176.117 -0.007 0.000 1.119 146 I CA 2.275 63.570 61.300 -0.007 0.000 1.417 146 I CB -1.560 36.435 38.000 -0.008 0.000 1.078 146 I HN 0.681 nan 8.210 nan 0.000 0.421 147 A N 0.794 123.610 122.820 -0.007 0.000 1.897 147 A HA -0.045 4.275 4.320 0.000 0.000 0.215 147 A C 2.221 179.802 177.584 -0.006 0.000 1.181 147 A CA 2.123 54.156 52.037 -0.007 0.000 0.620 147 A CB -1.527 17.469 19.000 -0.007 0.000 0.821 147 A HN 0.828 nan 8.150 nan 0.000 0.443 148 D N -0.572 119.825 120.400 -0.006 0.000 2.144 148 D HA -0.051 4.589 4.640 0.000 0.000 0.200 148 D C 2.187 178.485 176.300 -0.004 0.000 0.978 148 D CA 2.744 56.741 54.000 -0.005 0.000 0.833 148 D CB -0.768 40.029 40.800 -0.005 0.000 0.961 148 D HN 0.698 nan 8.370 nan 0.000 0.470 149 K N -0.308 120.090 120.400 -0.005 0.000 2.097 149 K HA 0.381 4.701 4.320 0.000 0.000 0.205 149 K C 2.711 179.309 176.600 -0.003 0.000 1.050 149 K CA 1.699 57.984 56.287 -0.004 0.000 0.938 149 K CB -1.604 30.894 32.500 -0.004 0.000 0.718 149 K HN 1.131 nan 8.250 nan 0.000 0.442 150 L N 0.326 121.547 121.223 -0.004 0.000 2.201 150 L HA 0.437 4.777 4.340 0.000 0.000 0.212 150 L C 3.088 179.956 176.870 -0.004 0.000 1.105 150 L CA 2.169 57.007 54.840 -0.004 0.000 0.775 150 L CB -1.792 40.264 42.059 -0.005 0.000 0.913 150 L HN 0.720 nan 8.230 nan 0.000 0.440 151 L N -2.794 118.427 121.223 -0.004 0.000 2.610 151 L HA 0.340 4.680 4.340 0.000 0.000 0.232 151 L C 2.277 179.145 176.870 -0.002 0.000 1.149 151 L CA 1.896 56.734 54.840 -0.003 0.000 0.872 151 L CB -1.175 40.882 42.059 -0.004 0.000 0.992 151 L HN 0.607 nan 8.230 nan 0.000 0.447 152 S N -1.676 114.023 115.700 -0.002 0.000 3.313 152 S HA 0.434 4.904 4.470 0.000 0.000 0.247 152 S C 1.536 176.135 174.600 -0.001 0.000 1.058 152 S CA 1.006 59.205 58.200 -0.002 0.000 0.794 152 S CB 0.264 63.462 63.200 -0.002 0.000 0.842 152 S HN 0.841 nan 8.310 nan 0.000 0.526 153 V N 0.862 120.775 119.914 -0.001 0.000 3.099 153 V HA 0.817 4.937 4.120 0.000 0.000 0.356 153 V C 0.778 176.872 176.094 -0.000 0.000 1.364 153 V CA 0.809 63.109 62.300 -0.000 0.000 1.229 153 V CB -0.451 31.372 31.823 -0.000 0.000 1.227 153 V HN 0.413 nan 8.190 nan 0.000 0.493 154 M N -1.949 117.651 119.600 -0.001 0.000 2.204 154 M HA 0.647 5.127 4.480 0.000 0.000 0.407 154 M C 1.185 177.485 176.300 -0.001 0.000 0.920 154 M CA 1.386 56.686 55.300 -0.001 0.000 1.037 154 M CB -0.650 31.948 32.600 -0.002 0.000 2.010 154 M HN 1.758 nan 8.290 nan 0.000 0.674 155 K N -0.191 120.209 120.400 -0.001 0.000 3.150 155 K HA 0.244 4.564 4.320 0.000 0.000 0.267 155 K C 0.495 177.094 176.600 -0.002 0.000 1.028 155 K CA 1.426 57.712 56.287 -0.001 0.000 0.753 155 K CB -3.410 29.091 32.500 0.000 0.000 1.288 155 K HN 2.682 nan 8.250 nan 0.000 0.473 163 S N 3.720 119.384 115.700 -0.061 0.000 2.638 163 S HA 0.719 5.190 4.470 0.000 0.000 0.298 163 S C -0.683 173.872 174.600 -0.075 0.000 1.111 163 S CA -0.605 57.547 58.200 -0.081 0.000 1.027 163 S CB 1.616 64.731 63.200 -0.141 0.000 1.064 163 S HN 0.289 nan 8.310 nan 0.000 0.525 164 I N 2.283 122.815 120.570 -0.064 0.000 2.418 164 I HA 0.429 4.599 4.170 0.000 0.000 0.287 164 I C -0.159 175.926 176.117 -0.053 0.000 1.008 164 I CA -0.514 60.757 61.300 -0.049 0.000 1.104 164 I CB 0.580 38.563 38.000 -0.029 0.000 1.264 164 I HN 0.682 nan 8.210 nan 0.000 0.438 165 F N 6.072 125.992 119.950 -0.050 0.000 2.420 165 F HA 0.837 5.364 4.527 0.000 0.000 0.342 165 F C -0.253 175.535 175.800 -0.020 0.000 1.113 165 F CA -0.789 57.185 58.000 -0.042 0.000 1.059 165 F CB 0.781 39.752 39.000 -0.048 0.000 1.128 165 F HN 0.642 nan 8.300 nan 0.000 0.475 166 Y N 0.815 121.106 120.300 -0.015 0.000 2.581 166 Y HA 0.585 5.135 4.550 0.000 0.000 0.337 166 Y C -0.386 175.509 175.900 -0.008 0.000 1.108 166 Y CA -1.862 56.234 58.100 -0.006 0.000 1.033 166 Y CB 0.564 39.024 38.460 -0.000 0.000 1.318 166 Y HN 0.871 nan 8.280 nan 0.000 0.459 167 N N 1.654 120.348 118.700 -0.010 0.000 2.479 167 N HA 0.444 5.184 4.740 0.000 0.000 0.257 167 N C -0.367 175.137 175.510 -0.011 0.000 1.232 167 N CA 0.739 53.780 53.050 -0.016 0.000 0.920 167 N CB 1.195 39.665 38.487 -0.029 0.000 1.105 167 N HN 1.088 nan 8.380 nan 0.000 0.444 168 D N 1.120 121.513 120.400 -0.013 0.000 2.542 168 D HA 0.294 4.934 4.640 0.000 0.000 0.252 168 D C -2.776 173.516 176.300 -0.014 0.000 1.222 168 D CA -1.474 52.520 54.000 -0.010 0.000 0.895 168 D CB 1.672 42.468 40.800 -0.007 0.000 1.207 168 D HN 0.232 nan 8.370 nan 0.000 0.558 169 P HA 0.397 nan 4.420 nan 0.000 0.273 169 P C 1.284 178.574 177.300 -0.015 0.000 1.428 169 P CA -0.141 62.947 63.100 -0.021 0.000 0.995 169 P CB 0.895 32.578 31.700 -0.028 0.000 1.286 170 V N 2.592 122.498 119.914 -0.013 0.000 2.358 170 V HA -0.136 3.984 4.120 0.000 0.000 0.246 170 V C 1.263 177.350 176.094 -0.011 0.000 1.047 170 V CA 1.952 64.246 62.300 -0.010 0.000 1.035 170 V CB -0.402 31.416 31.823 -0.008 0.000 0.658 170 V HN 0.545 nan 8.190 nan 0.000 0.452 171 S N -1.479 114.213 115.700 -0.013 0.000 2.570 171 S HA 0.461 4.931 4.470 0.000 0.000 0.286 171 S C 0.763 175.351 174.600 -0.019 0.000 1.099 171 S CA 0.191 58.383 58.200 -0.014 0.000 0.913 171 S CB 1.798 64.991 63.200 -0.012 0.000 1.085 171 S HN 0.958 nan 8.310 nan 0.000 0.480 172 S N 1.788 117.476 115.700 -0.019 0.000 2.894 172 S HA 0.126 4.596 4.470 0.000 0.000 0.231 172 S C 1.058 175.643 174.600 -0.026 0.000 0.971 172 S CA 0.758 58.943 58.200 -0.025 0.000 1.005 172 S CB -0.881 62.305 63.200 -0.024 0.000 0.799 172 S HN 1.150 nan 8.310 nan 0.000 0.527 173 L N -0.470 120.740 121.223 -0.023 0.000 3.086 173 L HA 0.654 4.994 4.340 0.000 0.000 0.274 173 L C 0.715 177.572 176.870 -0.022 0.000 1.184 173 L CA 0.212 55.038 54.840 -0.022 0.000 1.002 173 L CB -0.759 41.290 42.059 -0.017 0.000 1.383 173 L HN 0.596 nan 8.230 nan 0.000 0.582 174 S N -2.284 113.402 115.700 -0.023 0.000 2.546 174 S HA 0.917 5.387 4.470 0.000 0.000 0.274 174 S C -0.880 173.705 174.600 -0.025 0.000 1.121 174 S CA -0.145 58.042 58.200 -0.022 0.000 0.887 174 S CB 1.148 64.339 63.200 -0.016 0.000 1.094 174 S HN 1.807 nan 8.310 nan 0.000 0.474 175 F N -1.473 118.462 119.950 -0.025 0.000 2.585 175 F HA 0.918 5.445 4.527 0.000 0.000 0.319 175 F C -0.341 175.445 175.800 -0.022 0.000 1.165 175 F CA -0.316 57.668 58.000 -0.027 0.000 0.949 175 F CB 0.500 39.476 39.000 -0.039 0.000 1.218 175 F HN 1.295 nan 8.300 nan 0.000 0.453 176 E N 3.227 123.417 120.200 -0.017 0.000 2.199 176 E HA 0.772 5.122 4.350 0.000 0.000 0.265 176 E C -3.421 173.173 176.600 -0.010 0.000 0.882 176 E CA -2.186 54.207 56.400 -0.011 0.000 0.759 176 E CB 1.779 31.475 29.700 -0.007 0.000 1.148 176 E HN 0.558 nan 8.360 nan 0.000 0.412 177 P HA 0.179 nan 4.420 nan 0.000 0.264 177 P C -0.446 176.851 177.300 -0.003 0.000 1.193 177 P CA 0.178 63.275 63.100 -0.006 0.000 0.763 177 P CB 1.029 32.728 31.700 -0.001 0.000 0.810 212 Y N 1.657 121.954 120.300 -0.004 0.000 2.475 212 Y HA 0.259 4.809 4.550 0.000 0.000 0.289 212 Y C 2.729 178.626 175.900 -0.005 0.000 1.121 212 Y CA 2.290 60.388 58.100 -0.004 0.000 1.257 212 Y CB -0.435 38.023 38.460 -0.004 0.000 1.026 212 Y HN 0.424 nan 8.280 nan 0.000 0.555 213 T N -0.137 114.414 114.554 -0.005 0.000 3.081 213 T HA 0.032 4.382 4.350 0.000 0.000 0.255 213 T C 1.889 176.585 174.700 -0.006 0.000 1.113 213 T CA 0.970 63.066 62.100 -0.005 0.000 1.082 213 T CB -0.141 68.724 68.868 -0.005 0.000 0.939 213 T HN 0.437 nan 8.240 nan 0.000 0.506 214 L N 1.773 122.992 121.223 -0.006 0.000 2.056 214 L HA 0.205 4.545 4.340 0.000 0.000 0.207 214 L C 2.469 179.334 176.870 -0.008 0.000 1.078 214 L CA 1.578 56.414 54.840 -0.007 0.000 0.749 214 L CB -0.682 41.373 42.059 -0.007 0.000 0.901 214 L HN 0.214 nan 8.230 nan 0.000 0.433 215 A N -1.074 121.742 122.820 -0.007 0.000 2.123 215 A HA -0.099 4.221 4.320 0.000 0.000 0.214 215 A C 2.151 179.730 177.584 -0.008 0.000 1.152 215 A CA 1.075 53.107 52.037 -0.008 0.000 0.728 215 A CB -0.817 18.178 19.000 -0.008 0.000 0.814 215 A HN 0.649 nan 8.150 nan 0.000 0.464 216 N N -0.755 117.941 118.700 -0.007 0.000 2.251 216 N HA -0.122 4.618 4.740 0.000 0.000 0.181 216 N C 1.588 177.095 175.510 -0.005 0.000 1.019 216 N CA 0.880 53.926 53.050 -0.006 0.000 0.862 216 N CB -0.059 38.425 38.487 -0.005 0.000 0.992 216 N HN 0.398 nan 8.380 nan 0.000 0.429 217 Q N 0.372 120.169 119.800 -0.005 0.000 2.172 217 Q HA 0.006 4.346 4.340 0.000 0.000 0.200 217 Q C 2.034 178.031 176.000 -0.005 0.000 0.964 217 Q CA 0.634 56.434 55.803 -0.005 0.000 0.855 217 Q CB -0.071 28.663 28.738 -0.007 0.000 0.918 217 Q HN 0.510 nan 8.270 nan 0.000 0.444 218 M N 0.044 119.641 119.600 -0.006 0.000 2.229 218 M HA -0.120 4.360 4.480 0.000 0.000 0.264 218 M C 2.109 178.406 176.300 -0.004 0.000 1.063 218 M CA 0.923 56.219 55.300 -0.006 0.000 1.114 218 M CB -0.114 32.481 32.600 -0.007 0.000 1.387 218 M HN 0.179 nan 8.290 nan 0.000 0.420 219 L N -0.457 120.763 121.223 -0.006 0.000 2.201 219 L HA -0.170 4.170 4.340 0.000 0.000 0.212 219 L C 2.108 178.979 176.870 0.001 0.000 1.105 219 L CA 1.116 55.952 54.840 -0.006 0.000 0.775 219 L CB -0.205 41.849 42.059 -0.009 0.000 0.913 219 L HN 0.315 nan 8.230 nan 0.000 0.440 220 T N -0.882 113.674 114.554 0.002 0.000 2.851 220 T HA -0.023 4.327 4.350 0.000 0.000 0.262 220 T C 1.832 176.539 174.700 0.012 0.000 1.043 220 T CA 0.982 63.086 62.100 0.007 0.000 1.140 220 T CB -0.139 68.731 68.868 0.003 0.000 0.872 220 T HN 0.421 nan 8.240 nan 0.000 0.446 221 A N 1.083 123.907 122.820 0.008 0.000 1.970 221 A HA 0.186 4.506 4.320 0.000 0.000 0.216 221 A C 2.280 179.876 177.584 0.021 0.000 1.170 221 A CA 0.867 52.910 52.037 0.010 0.000 0.645 221 A CB -0.581 18.420 19.000 0.001 0.000 0.816 221 A HN 0.396 nan 8.150 nan 0.000 0.447 222 M N -0.813 118.800 119.600 0.022 0.000 2.288 222 M HA -0.041 4.439 4.480 0.000 0.000 0.266 222 M C 2.358 178.701 176.300 0.071 0.000 1.072 222 M CA 1.170 56.491 55.300 0.036 0.000 1.132 222 M CB -0.176 32.430 32.600 0.010 0.000 1.386 222 M HN 0.471 nan 8.290 nan 0.000 0.432 223 A N -0.626 122.230 122.820 0.059 0.000 2.067 223 A HA -0.084 4.236 4.320 0.000 0.000 0.217 223 A C 2.014 179.659 177.584 0.101 0.000 1.156 223 A CA 0.890 52.985 52.037 0.098 0.000 0.683 223 A CB -0.296 18.739 19.000 0.058 0.000 0.808 223 A HN 0.423 nan 8.150 nan 0.000 0.455 224 Q N -0.821 119.015 119.800 0.060 0.000 2.245 224 Q HA -0.052 4.288 4.340 0.000 0.000 0.201 224 Q C 2.033 178.052 176.000 0.032 0.000 0.955 224 Q CA 1.261 57.085 55.803 0.036 0.000 0.870 224 Q CB -0.105 28.644 28.738 0.019 0.000 0.945 224 Q HN 0.661 nan 8.270 nan 0.000 0.461 225 G N -0.676 108.155 108.800 0.051 0.000 2.545 225 G HA2 -0.218 3.742 3.960 0.000 0.000 0.212 225 G HA3 -0.218 3.742 3.960 0.000 0.000 0.212 225 G C 1.239 176.174 174.900 0.059 0.000 1.144 225 G CA 0.118 45.241 45.100 0.038 0.000 0.813 225 G HN 0.355 nan 8.290 nan 0.000 0.531 226 Y N 2.137 122.427 120.300 -0.016 0.000 2.242 226 Y HA 0.127 4.677 4.550 0.000 0.000 0.291 226 Y C 2.700 178.591 175.900 -0.015 0.000 1.137 226 Y CA 1.277 59.369 58.100 -0.013 0.000 1.181 226 Y CB -0.200 38.257 38.460 -0.005 0.000 0.989 226 Y HN 0.205 nan 8.280 nan 0.000 0.527 227 A N 0.466 123.214 122.820 -0.121 0.000 2.014 227 A HA 0.047 4.367 4.320 0.000 0.000 0.218 227 A C 2.352 179.838 177.584 -0.163 0.000 1.163 227 A CA 1.346 53.263 52.037 -0.200 0.000 0.652 227 A CB -1.248 17.724 19.000 -0.046 0.000 0.808 227 A HN 0.607 nan 8.150 nan 0.000 0.449 228 A N -0.209 122.548 122.820 -0.105 0.000 1.854 228 A HA -0.136 4.184 4.320 0.000 0.000 0.214 228 A C 2.020 179.533 177.584 -0.119 0.000 1.192 228 A CA 1.582 53.566 52.037 -0.090 0.000 0.611 228 A CB -0.585 18.380 19.000 -0.059 0.000 0.832 228 A HN 0.595 nan 8.150 nan 0.000 0.442 229 E N -0.249 119.870 120.200 -0.135 0.000 2.049 229 E HA -0.216 4.134 4.350 0.000 0.000 0.198 229 E C 1.911 178.414 176.600 -0.162 0.000 1.007 229 E CA 1.603 57.918 56.400 -0.141 0.000 0.809 229 E CB -0.196 29.436 29.700 -0.113 0.000 0.749 229 E HN 0.453 nan 8.360 nan 0.000 0.450 230 I N 1.443 121.857 120.570 -0.260 0.000 2.151 230 I HA -0.283 3.887 4.170 0.000 0.000 0.243 230 I C 2.717 178.743 176.117 -0.152 0.000 1.080 230 I CA 1.855 63.004 61.300 -0.253 0.000 1.339 230 I CB -1.594 36.157 38.000 -0.414 0.000 1.039 230 I HN 0.213 nan 8.210 nan 0.000 0.409 231 S N 0.791 116.409 115.700 -0.137 0.000 2.436 231 S HA 0.087 4.557 4.470 0.000 0.000 0.228 231 S C 2.139 176.697 174.600 -0.071 0.000 1.014 231 S CA 0.595 58.742 58.200 -0.089 0.000 0.950 231 S CB -0.313 62.840 63.200 -0.077 0.000 0.784 231 S HN 0.375 nan 8.310 nan 0.000 0.504 232 A N 2.191 124.964 122.820 -0.079 0.000 1.968 232 A HA 0.107 4.427 4.320 0.000 0.000 0.217 232 A C 2.286 179.838 177.584 -0.053 0.000 1.169 232 A CA 1.120 53.119 52.037 -0.064 0.000 0.638 232 A CB -0.589 18.366 19.000 -0.075 0.000 0.812 232 A HN 0.532 nan 8.150 nan 0.000 0.446 233 R N -0.582 119.883 120.500 -0.059 0.000 2.066 233 R HA -0.144 4.196 4.340 0.000 0.000 0.232 233 R C 2.601 178.881 176.300 -0.033 0.000 1.131 233 R CA 1.646 57.722 56.100 -0.040 0.000 0.955 233 R CB -0.340 29.936 30.300 -0.040 0.000 0.851 233 R HN 0.441 nan 8.270 nan 0.000 0.432 234 R N 0.924 121.399 120.500 -0.042 0.000 2.105 234 R HA -0.163 4.177 4.340 0.000 0.000 0.239 234 R C 1.708 177.992 176.300 -0.026 0.000 1.135 234 R CA 2.046 58.126 56.100 -0.033 0.000 0.967 234 R CB -1.866 28.411 30.300 -0.039 0.000 0.861 234 R HN 0.582 nan 8.270 nan 0.000 0.442 235 N N -0.631 118.051 118.700 -0.029 0.000 2.135 235 N HA -0.016 4.724 4.740 0.000 0.000 0.186 235 N C 2.093 177.593 175.510 -0.017 0.000 1.027 235 N CA 1.326 54.362 53.050 -0.023 0.000 0.849 235 N CB -0.137 38.334 38.487 -0.027 0.000 1.002 235 N HN 0.518 nan 8.380 nan 0.000 0.425 236 A N 0.317 123.127 122.820 -0.017 0.000 1.968 236 A HA -0.052 4.268 4.320 0.000 0.000 0.217 236 A C 1.950 179.531 177.584 -0.005 0.000 1.169 236 A CA 0.912 52.943 52.037 -0.009 0.000 0.638 236 A CB -0.252 18.743 19.000 -0.008 0.000 0.812 236 A HN 0.254 nan 8.150 nan 0.000 0.446 237 M N -0.382 119.214 119.600 -0.007 0.000 2.319 237 M HA -0.084 4.396 4.480 0.000 0.000 0.265 237 M C 1.533 177.831 176.300 -0.003 0.000 1.068 237 M CA 1.442 56.740 55.300 -0.003 0.000 1.118 237 M CB -1.449 31.148 32.600 -0.005 0.000 1.395 237 M HN 0.512 nan 8.290 nan 0.000 0.435 238 D N 0.922 121.318 120.400 -0.006 0.000 2.092 238 D HA -0.174 4.466 4.640 0.000 0.000 0.193 238 D C 1.594 177.893 176.300 -0.003 0.000 0.994 238 D CA 1.591 55.587 54.000 -0.006 0.000 0.828 238 D CB 0.106 40.901 40.800 -0.008 0.000 0.963 238 D HN 0.236 nan 8.370 nan 0.000 0.450 239 N N -0.111 118.588 118.700 -0.002 0.000 2.120 239 N HA -0.077 4.663 4.740 0.000 0.000 0.188 239 N C 1.572 177.085 175.510 0.003 0.000 1.024 239 N CA 1.352 54.402 53.050 0.000 0.000 0.852 239 N CB -0.617 37.869 38.487 -0.000 0.000 1.003 239 N HN 0.263 nan 8.380 nan 0.000 0.424 240 A N 0.621 123.443 122.820 0.004 0.000 1.873 240 A HA -0.210 4.110 4.320 0.000 0.000 0.218 240 A C 2.338 179.927 177.584 0.009 0.000 1.193 240 A CA 2.536 54.577 52.037 0.007 0.000 0.629 240 A CB -1.093 17.911 19.000 0.007 0.000 0.826 240 A HN 0.471 nan 8.150 nan 0.000 0.447 241 S N -0.498 115.205 115.700 0.006 0.000 2.428 241 S HA 0.002 4.472 4.470 0.000 0.000 0.230 241 S C 2.066 176.671 174.600 0.007 0.000 1.014 241 S CA 1.612 59.816 58.200 0.006 0.000 0.957 241 S CB -0.571 62.631 63.200 0.003 0.000 0.784 241 S HN 0.805 nan 8.310 nan 0.000 0.499 242 K N 2.287 122.690 120.400 0.005 0.000 2.097 242 K HA 0.004 4.324 4.320 0.000 0.000 0.206 242 K C 1.957 178.562 176.600 0.009 0.000 1.049 242 K CA 1.593 57.883 56.287 0.005 0.000 0.933 242 K CB -1.334 31.167 32.500 0.003 0.000 0.717 242 K HN 0.471 nan 8.250 nan 0.000 0.442 243 N N 0.306 119.012 118.700 0.010 0.000 2.106 243 N HA -0.031 4.709 4.740 0.000 0.000 0.188 243 N C 2.178 177.702 175.510 0.023 0.000 1.029 243 N CA 1.633 54.692 53.050 0.014 0.000 0.848 243 N CB -0.337 38.158 38.487 0.014 0.000 1.007 243 N HN 0.496 nan 8.380 nan 0.000 0.423 244 A N 0.596 123.431 122.820 0.025 0.000 1.933 244 A HA -0.002 4.318 4.320 0.000 0.000 0.218 244 A C 2.344 179.950 177.584 0.037 0.000 1.175 244 A CA 1.893 53.951 52.037 0.035 0.000 0.628 244 A CB -1.139 17.876 19.000 0.026 0.000 0.814 244 A HN 0.363 nan 8.150 nan 0.000 0.444 245 G N -0.194 108.620 108.800 0.024 0.000 2.418 245 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 245 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 245 G C 1.125 176.040 174.900 0.024 0.000 1.158 245 G CA 1.253 46.365 45.100 0.021 0.000 0.771 245 G HN 0.456 nan 8.290 nan 0.000 0.545 246 D N -0.103 120.309 120.400 0.020 0.000 2.117 246 D HA -0.065 4.575 4.640 0.000 0.000 0.198 246 D C 2.298 178.611 176.300 0.022 0.000 0.982 246 D CA 0.624 54.633 54.000 0.015 0.000 0.828 246 D CB -0.288 40.516 40.800 0.006 0.000 0.967 246 D HN 0.303 nan 8.370 nan 0.000 0.464 247 M N -0.146 119.479 119.600 0.042 0.000 2.296 247 M HA -0.068 4.412 4.480 0.000 0.000 0.265 247 M C 1.751 178.148 176.300 0.160 0.000 1.064 247 M CA 0.963 56.309 55.300 0.076 0.000 1.109 247 M CB 0.136 32.806 32.600 0.117 0.000 1.396 247 M HN -0.050 nan 8.290 nan 0.000 0.430 248 I N 0.086 120.729 120.570 0.121 0.000 2.286 248 I HA -0.277 3.893 4.170 0.000 0.000 0.245 248 I C 1.813 177.989 176.117 0.099 0.000 1.104 248 I CA 0.768 62.140 61.300 0.120 0.000 1.397 248 I CB -0.560 37.472 38.000 0.054 0.000 1.072 248 I HN 0.287 nan 8.210 nan 0.000 0.417 249 N N 1.117 119.852 118.700 0.058 0.000 2.018 249 N HA -0.193 4.547 4.740 0.000 0.000 0.196 249 N C 1.914 177.450 175.510 0.043 0.000 1.043 249 N CA 1.511 54.586 53.050 0.041 0.000 0.856 249 N CB -0.331 38.169 38.487 0.021 0.000 1.042 249 N HN 0.215 nan 8.380 nan 0.000 0.423 250 R N -0.698 119.810 120.500 0.013 0.000 2.083 250 R HA -0.125 4.215 4.340 0.000 0.000 0.237 250 R C 1.988 178.274 176.300 -0.024 0.000 1.137 250 R CA 1.391 57.464 56.100 -0.044 0.000 0.951 250 R CB -0.474 29.746 30.300 -0.133 0.000 0.851 250 R HN 0.329 nan 8.270 nan 0.000 0.434 251 Y N 0.483 120.800 120.300 0.028 0.000 2.333 251 Y HA -0.153 4.397 4.550 0.000 0.000 0.290 251 Y C 2.553 178.498 175.900 0.075 0.000 1.144 251 Y CA 1.211 59.337 58.100 0.044 0.000 1.228 251 Y CB -0.022 38.455 38.460 0.028 0.000 0.985 251 Y HN 0.044 nan 8.280 nan 0.000 0.542 252 S N -0.214 115.605 115.700 0.198 0.000 2.362 252 S HA -0.112 4.358 4.470 0.000 0.000 0.221 252 S C 2.083 176.783 174.600 0.167 0.000 1.032 252 S CA 1.119 59.414 58.200 0.157 0.000 0.973 252 S CB -0.410 62.837 63.200 0.079 0.000 0.849 252 S HN 0.360 nan 8.310 nan 0.000 0.465 253 I N 1.454 122.088 120.570 0.105 0.000 2.194 253 I HA -0.219 3.951 4.170 0.000 0.000 0.246 253 I C 2.341 178.509 176.117 0.085 0.000 1.093 253 I CA 0.980 62.325 61.300 0.076 0.000 1.355 253 I CB -0.362 37.660 38.000 0.036 0.000 1.046 253 I HN 0.227 nan 8.210 nan 0.000 0.413 254 L N -0.000 121.282 121.223 0.099 0.000 2.046 254 L HA -0.271 4.069 4.340 0.000 0.000 0.208 254 L C 2.553 179.504 176.870 0.135 0.000 1.077 254 L CA 1.789 56.690 54.840 0.102 0.000 0.747 254 L CB -0.756 41.373 42.059 0.117 0.000 0.896 254 L HN 0.219 nan 8.230 nan 0.000 0.432 255 Y N 0.418 120.762 120.300 0.074 0.000 2.165 255 Y HA -0.291 4.259 4.550 0.000 0.000 0.286 255 Y C 2.386 178.307 175.900 0.035 0.000 1.155 255 Y CA 2.170 60.304 58.100 0.057 0.000 1.164 255 Y CB -0.270 38.224 38.460 0.056 0.000 0.978 255 Y HN 0.356 nan 8.280 nan 0.000 0.513 256 N N 0.150 118.928 118.700 0.130 0.000 2.188 256 N HA -0.181 4.559 4.740 0.000 0.000 0.184 256 N C 2.283 177.773 175.510 -0.032 0.000 1.018 256 N CA 1.834 54.906 53.050 0.036 0.000 0.858 256 N CB -0.625 37.918 38.487 0.093 0.000 0.989 256 N HN 0.510 nan 8.380 nan 0.000 0.426 257 R N 0.926 121.421 120.500 -0.008 0.000 2.083 257 R HA -0.088 4.252 4.340 0.000 0.000 0.237 257 R C 2.448 178.714 176.300 -0.058 0.000 1.137 257 R CA 2.138 58.225 56.100 -0.021 0.000 0.951 257 R CB -1.966 28.333 30.300 -0.002 0.000 0.851 257 R HN 0.352 nan 8.270 nan 0.000 0.434 258 T N -0.136 114.364 114.554 -0.089 0.000 2.674 258 T HA -0.067 4.283 4.350 0.000 0.000 0.265 258 T C 2.650 177.240 174.700 -0.183 0.000 1.039 258 T CA 2.422 64.446 62.100 -0.126 0.000 1.150 258 T CB -0.556 68.230 68.868 -0.137 0.000 0.864 258 T HN 0.754 nan 8.240 nan 0.000 0.427 259 R N 1.537 121.855 120.500 -0.304 0.000 2.083 259 R HA -0.143 4.197 4.340 0.000 0.000 0.237 259 R C 2.262 178.481 176.300 -0.136 0.000 1.137 259 R CA 2.217 58.150 56.100 -0.278 0.000 0.951 259 R CB -1.579 28.513 30.300 -0.346 0.000 0.851 259 R HN 0.632 nan 8.270 nan 0.000 0.434 260 Q N -0.548 119.192 119.800 -0.099 0.000 2.096 260 Q HA -0.086 4.254 4.340 0.000 0.000 0.204 260 Q C 2.654 178.624 176.000 -0.049 0.000 0.982 260 Q CA 1.631 57.400 55.803 -0.056 0.000 0.850 260 Q CB -0.284 28.432 28.738 -0.037 0.000 0.901 260 Q HN 0.706 nan 8.270 nan 0.000 0.422 261 A N 0.190 122.977 122.820 -0.055 0.000 1.898 261 A HA -0.117 4.203 4.320 0.000 0.000 0.216 261 A C 2.297 179.855 177.584 -0.042 0.000 1.181 261 A CA 1.188 53.200 52.037 -0.042 0.000 0.620 261 A CB -0.561 18.416 19.000 -0.039 0.000 0.819 261 A HN 0.215 nan 8.150 nan 0.000 0.442 262 V N 0.063 119.943 119.914 -0.058 0.000 2.407 262 V HA -0.250 3.870 4.120 0.000 0.000 0.248 262 V C 2.371 178.442 176.094 -0.039 0.000 1.055 262 V CA 1.931 64.201 62.300 -0.050 0.000 1.049 262 V CB -0.640 31.143 31.823 -0.067 0.000 0.662 262 V HN 0.561 nan 8.190 nan 0.000 0.455 263 I N -0.165 120.380 120.570 -0.041 0.000 2.163 263 I HA -0.209 3.961 4.170 0.000 0.000 0.240 263 I C 2.571 178.675 176.117 -0.021 0.000 1.081 263 I CA 1.831 63.113 61.300 -0.028 0.000 1.353 263 I CB -0.621 37.362 38.000 -0.028 0.000 1.054 263 I HN 0.281 nan 8.210 nan 0.000 0.407 264 T N 0.853 115.393 114.554 -0.022 0.000 2.720 264 T HA -0.164 4.187 4.350 0.000 0.000 0.268 264 T C 1.650 176.342 174.700 -0.015 0.000 1.037 264 T CA 1.710 63.800 62.100 -0.016 0.000 1.144 264 T CB -0.349 68.509 68.868 -0.016 0.000 0.864 264 T HN 0.279 nan 8.240 nan 0.000 0.444 265 N N 1.183 119.873 118.700 -0.017 0.000 2.171 265 N HA 0.008 4.748 4.740 0.000 0.000 0.184 265 N C 2.277 177.779 175.510 -0.012 0.000 1.021 265 N CA 1.422 54.464 53.050 -0.014 0.000 0.854 265 N CB -0.684 37.794 38.487 -0.015 0.000 0.994 265 N HN 0.671 nan 8.380 nan 0.000 0.426 266 E N 0.755 120.947 120.200 -0.014 0.000 2.409 266 E HA -0.011 4.339 4.350 0.000 0.000 0.198 266 E C 1.875 178.470 176.600 -0.009 0.000 1.024 266 E CA 0.600 56.994 56.400 -0.011 0.000 0.861 266 E CB -0.671 29.022 29.700 -0.012 0.000 0.788 266 E HN 0.396 nan 8.360 nan 0.000 0.521 267 L N -0.957 120.261 121.223 -0.009 0.000 2.408 267 L HA 0.099 4.439 4.340 0.000 0.000 0.215 267 L C 2.347 179.213 176.870 -0.006 0.000 1.081 267 L CA 0.408 55.244 54.840 -0.007 0.000 0.840 267 L CB 0.587 42.642 42.059 -0.008 0.000 1.002 267 L HN 0.214 nan 8.230 nan 0.000 0.468 268 V N -0.333 119.577 119.914 -0.007 0.000 2.667 268 V HA -0.207 3.913 4.120 0.000 0.000 0.252 268 V C 2.000 178.091 176.094 -0.005 0.000 1.065 268 V CA 1.554 63.851 62.300 -0.006 0.000 1.083 268 V CB -0.573 31.247 31.823 -0.006 0.000 0.692 268 V HN 0.430 nan 8.190 nan 0.000 0.468 269 D N 0.239 120.636 120.400 -0.006 0.000 2.182 269 D HA -0.128 4.512 4.640 0.000 0.000 0.201 269 D C 2.203 178.500 176.300 -0.004 0.000 0.986 269 D CA 1.929 55.926 54.000 -0.005 0.000 0.847 269 D CB 0.081 40.878 40.800 -0.005 0.000 0.942 269 D HN 0.467 nan 8.370 nan 0.000 0.467 270 T N -0.195 114.356 114.554 -0.004 0.000 2.953 270 T HA 0.042 4.392 4.350 0.000 0.000 0.247 270 T C 2.050 176.748 174.700 -0.003 0.000 1.029 270 T CA -0.089 62.009 62.100 -0.003 0.000 1.144 270 T CB 0.160 69.026 68.868 -0.003 0.000 0.870 270 T HN -0.026 nan 8.240 nan 0.000 0.446 271 I N 2.574 123.143 120.570 -0.003 0.000 2.142 271 I HA -0.161 4.009 4.170 0.000 0.000 0.240 271 I C 2.863 178.979 176.117 -0.003 0.000 1.078 271 I CA 1.647 62.945 61.300 -0.003 0.000 1.343 271 I CB -0.666 37.333 38.000 -0.003 0.000 1.046 271 I HN 0.401 nan 8.210 nan 0.000 0.405 272 T N -2.662 111.890 114.554 -0.003 0.000 3.043 272 T HA 0.043 4.393 4.350 0.000 0.000 0.263 272 T C 1.993 176.691 174.700 -0.002 0.000 1.094 272 T CA 0.632 62.731 62.100 -0.002 0.000 1.127 272 T CB -0.949 67.917 68.868 -0.003 0.000 0.905 272 T HN 0.345 nan 8.240 nan 0.000 0.490 273 G N 0.542 109.340 108.800 -0.002 0.000 2.559 273 G HA2 0.263 4.223 3.960 0.000 0.000 0.216 273 G HA3 0.263 4.223 3.960 0.000 0.000 0.216 273 G C 1.334 176.233 174.900 -0.002 0.000 1.126 273 G CA 0.645 45.744 45.100 -0.002 0.000 0.778 273 G HN 0.742 nan 8.290 nan 0.000 0.543 274 A N -0.194 122.625 122.820 -0.002 0.000 2.080 274 A HA 0.574 4.894 4.320 0.000 0.000 0.211 274 A C 1.697 179.280 177.584 -0.001 0.000 1.708 274 A CA 0.698 52.734 52.037 -0.001 0.000 0.825 274 A CB -0.227 18.772 19.000 -0.001 0.000 1.261 274 A HN 0.229 nan 8.150 nan 0.000 0.573 275 S N 0.000 115.699 115.700 -0.001 0.000 2.498 275 S HA 0.000 4.470 4.470 0.000 0.000 0.327 275 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 275 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 275 S HN 0.000 nan 8.310 nan 0.000 0.517