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 2r94_1_B DATA FIRST_RESID 21 DATA SEQUENCE MEIVAPVITT FRGGRLDPEL FANHVKNITS KGVDVVFVAG TTGLGPALSL DATA SEQUENCE QEKMELTDAA TSAARRVIVQ VASLNADEAI ALAKYAESRG AEAVASLPPY DATA SEQUENCE YFPRLSERQI AKYFRDLcSA VSIPVFLYNY PAAVGRDVDA RAAKELGcIR DATA SEQUENCE GVKDTNESLA HTLAYKRYLP QARVYNGSDS LVFASFAVRL DGVVASSANY DATA SEQUENCE LPELLAGIRD AVAAGDIERA RSLQFLLDEI VESARHIGYA AAVYELVEIF DATA SEQUENCE QGYEAGEPRG PVYPLDPEEK AWLRAAVAKA KSQL 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 21 M HA 0.000 nan 4.480 nan 0.000 0.227 21 M C 0.000 176.430 176.300 0.217 0.000 1.140 21 M CA 0.000 55.406 55.300 0.176 0.000 0.988 21 M CB 0.000 32.764 32.600 0.272 0.000 1.302 22 E N 2.756 123.129 120.200 0.287 0.000 2.283 22 E HA 0.595 4.945 4.350 0.001 0.000 0.271 22 E C -0.858 175.886 176.600 0.240 0.000 1.031 22 E CA -0.570 55.965 56.400 0.225 0.000 0.868 22 E CB 1.979 31.818 29.700 0.232 0.000 1.094 22 E HN 0.480 nan 8.360 nan 0.000 0.401 23 I N 2.810 123.464 120.570 0.139 0.000 2.306 23 I HA 0.146 4.317 4.170 0.001 0.000 0.288 23 I C -0.778 175.319 176.117 -0.033 0.000 1.036 23 I CA -0.622 60.731 61.300 0.090 0.000 1.221 23 I CB 0.834 38.883 38.000 0.081 0.000 1.385 23 I HN 0.149 nan 8.210 nan 0.000 0.472 24 V N 5.964 125.800 119.914 -0.129 0.000 2.427 24 V HA 0.527 4.647 4.120 0.001 0.000 0.286 24 V C 0.522 176.512 176.094 -0.173 0.000 1.034 24 V CA -0.625 61.552 62.300 -0.205 0.000 0.893 24 V CB 1.536 33.103 31.823 -0.426 0.000 0.982 24 V HN 0.791 nan 8.190 nan 0.000 0.452 25 A N 7.571 130.321 122.820 -0.116 0.000 2.252 25 A HA 0.726 5.046 4.320 0.001 0.000 0.309 25 A C -2.442 175.138 177.584 -0.007 0.000 1.285 25 A CA -1.681 50.305 52.037 -0.084 0.000 0.900 25 A CB 0.601 19.544 19.000 -0.096 0.000 1.157 25 A HN 0.614 nan 8.150 nan 0.000 0.536 26 P HA 0.239 nan 4.420 nan 0.000 0.266 26 P C 0.027 177.420 177.300 0.154 0.000 1.586 26 P CA -0.054 63.137 63.100 0.153 0.000 1.088 26 P CB 0.392 32.138 31.700 0.076 0.000 1.584 27 V N 3.626 123.642 119.914 0.170 0.000 2.715 27 V HA 0.200 4.320 4.120 0.001 0.000 0.299 27 V C 1.232 177.477 176.094 0.252 0.000 1.054 27 V CA -0.805 61.606 62.300 0.185 0.000 1.077 27 V CB -0.208 31.692 31.823 0.129 0.000 0.972 27 V HN 0.391 nan 8.190 nan 0.000 0.484 28 I N 1.162 121.842 120.570 0.183 0.000 3.060 28 I HA 0.380 4.550 4.170 0.001 0.000 0.285 28 I C 0.333 176.587 176.117 0.228 0.000 1.190 28 I CA 0.077 61.399 61.300 0.038 0.000 1.363 28 I CB 0.221 37.967 38.000 -0.423 0.000 1.396 28 I HN 0.615 nan 8.210 nan 0.000 0.607 29 T N 2.370 117.028 114.554 0.173 0.000 2.756 29 T HA 0.332 4.682 4.350 0.001 0.000 0.290 29 T C 0.069 174.797 174.700 0.047 0.000 0.985 29 T CA -0.481 61.642 62.100 0.039 0.000 0.955 29 T CB 0.750 69.572 68.868 -0.076 0.000 0.930 29 T HN 0.800 nan 8.240 nan 0.000 0.451 30 T N 2.199 116.758 114.554 0.008 0.000 2.811 30 T HA 0.546 4.896 4.350 0.001 0.000 0.309 30 T C -0.153 174.495 174.700 -0.087 0.000 1.005 30 T CA -0.685 61.503 62.100 0.148 0.000 0.955 30 T CB -0.676 68.314 68.868 0.205 0.000 0.970 30 T HN 0.254 nan 8.240 nan 0.000 0.496 31 F N 2.552 122.592 119.950 0.151 0.000 2.375 31 F HA 0.614 5.141 4.527 0.001 0.000 0.333 31 F C 1.096 176.924 175.800 0.046 0.000 1.104 31 F CA -0.884 57.152 58.000 0.060 0.000 1.149 31 F CB 1.188 40.193 39.000 0.009 0.000 1.190 31 F HN 0.634 nan 8.300 nan 0.000 0.533 32 R N 1.327 121.964 120.500 0.228 0.000 2.626 32 R HA 0.686 5.027 4.340 0.001 0.000 0.274 32 R C -0.044 176.328 176.300 0.120 0.000 1.031 32 R CA -0.272 55.912 56.100 0.140 0.000 0.898 32 R CB 1.648 32.010 30.300 0.103 0.000 1.222 32 R HN 1.005 nan 8.270 nan 0.000 0.455 33 G N 1.227 110.075 108.800 0.081 0.000 2.601 33 G HA2 -0.308 3.653 3.960 0.001 0.000 0.261 33 G HA3 -0.308 3.653 3.960 0.001 0.000 0.261 33 G C 0.592 175.533 174.900 0.068 0.000 1.289 33 G CA 0.048 45.186 45.100 0.062 0.000 0.920 33 G HN 1.119 nan 8.290 nan 0.000 0.571 34 G N -0.148 108.682 108.800 0.050 0.000 2.985 34 G HA2 0.453 4.414 3.960 0.001 0.000 0.209 34 G HA3 0.453 4.414 3.960 0.001 0.000 0.209 34 G C 0.730 175.689 174.900 0.098 0.000 1.165 34 G CA 1.141 46.247 45.100 0.009 0.000 0.776 34 G HN 1.018 nan 8.290 nan 0.000 0.541 35 R N -1.099 119.525 120.500 0.206 0.000 2.854 35 R HA 0.681 5.021 4.340 0.001 0.000 0.271 35 R C -0.892 175.596 176.300 0.314 0.000 0.996 35 R CA -1.159 55.121 56.100 0.300 0.000 0.961 35 R CB 1.167 31.552 30.300 0.143 0.000 1.182 35 R HN -0.066 nan 8.270 nan 0.000 0.479 36 L N 1.939 123.265 121.223 0.171 0.000 2.559 36 L HA 0.068 4.408 4.340 0.001 0.000 0.274 36 L C -0.557 176.271 176.870 -0.069 0.000 1.205 36 L CA 0.822 55.553 54.840 -0.181 0.000 0.907 36 L CB 0.159 42.073 42.059 -0.242 0.000 1.153 36 L HN 0.710 nan 8.230 nan 0.000 0.490 37 D N 7.516 127.876 120.400 -0.066 0.000 2.485 37 D HA 0.301 4.942 4.640 0.001 0.000 0.229 37 D C -1.960 174.349 176.300 0.016 0.000 1.101 37 D CA -2.038 51.964 54.000 0.004 0.000 0.906 37 D CB 1.374 42.203 40.800 0.048 0.000 1.019 37 D HN 0.413 nan 8.370 nan 0.000 0.516 38 P HA -0.028 nan 4.420 nan 0.000 0.242 38 P C 0.766 178.141 177.300 0.125 0.000 1.197 38 P CA 0.379 63.517 63.100 0.062 0.000 0.765 38 P CB 0.822 32.530 31.700 0.013 0.000 0.936 39 E N -0.447 119.804 120.200 0.084 0.000 2.127 39 E HA 0.005 4.355 4.350 0.001 0.000 0.191 39 E C 1.903 178.542 176.600 0.065 0.000 0.964 39 E CA 0.241 56.680 56.400 0.065 0.000 0.832 39 E CB -0.825 28.898 29.700 0.037 0.000 0.790 39 E HN 0.110 nan 8.360 nan 0.000 0.465 40 L N 0.717 121.989 121.223 0.083 0.000 1.990 40 L HA -0.182 4.159 4.340 0.001 0.000 0.213 40 L C 2.273 179.227 176.870 0.141 0.000 1.072 40 L CA 1.564 56.460 54.840 0.094 0.000 0.755 40 L CB -1.017 41.113 42.059 0.120 0.000 0.889 40 L HN 0.112 nan 8.230 nan 0.000 0.432 41 F N -0.177 119.790 119.950 0.028 0.000 2.102 41 F HA -0.206 4.322 4.527 0.001 0.000 0.298 41 F C 2.284 178.113 175.800 0.050 0.000 1.105 41 F CA 1.587 59.620 58.000 0.054 0.000 1.239 41 F CB -0.468 38.534 39.000 0.003 0.000 0.991 41 F HN 0.095 nan 8.300 nan 0.000 0.474 42 A N 0.265 123.131 122.820 0.077 0.000 1.898 42 A HA -0.239 4.082 4.320 0.001 0.000 0.216 42 A C 1.963 179.476 177.584 -0.118 0.000 1.181 42 A CA 1.812 53.815 52.037 -0.056 0.000 0.620 42 A CB -1.298 17.723 19.000 0.034 0.000 0.819 42 A HN 0.611 nan 8.150 nan 0.000 0.442 43 N N -0.862 117.785 118.700 -0.089 0.000 2.166 43 N HA -0.260 4.480 4.740 0.001 0.000 0.186 43 N C 1.652 177.031 175.510 -0.219 0.000 1.019 43 N CA 2.140 55.091 53.050 -0.165 0.000 0.856 43 N CB -0.442 37.934 38.487 -0.186 0.000 0.993 43 N HN 0.634 nan 8.380 nan 0.000 0.426 44 H N -0.427 118.488 119.070 -0.258 0.000 2.326 44 H HA 0.051 4.608 4.556 0.001 0.000 0.301 44 H C 1.849 177.063 175.328 -0.190 0.000 1.081 44 H CA 1.826 57.777 56.048 -0.162 0.000 1.334 44 H CB -0.474 29.267 29.762 -0.035 0.000 1.385 44 H HN 0.102 nan 8.280 nan 0.000 0.504 45 V N 1.042 120.688 119.914 -0.447 0.000 2.295 45 V HA -0.260 3.861 4.120 0.001 0.000 0.246 45 V C 2.383 178.304 176.094 -0.289 0.000 1.049 45 V CA 2.261 64.283 62.300 -0.464 0.000 1.024 45 V CB -0.440 31.103 31.823 -0.466 0.000 0.648 45 V HN 0.416 nan 8.190 nan 0.000 0.447 46 K N 0.287 120.559 120.400 -0.214 0.000 2.032 46 K HA -0.260 4.061 4.320 0.001 0.000 0.209 46 K C 2.084 178.610 176.600 -0.123 0.000 1.048 46 K CA 2.030 58.230 56.287 -0.145 0.000 0.927 46 K CB -0.411 32.018 32.500 -0.119 0.000 0.712 46 K HN 0.492 nan 8.250 nan 0.000 0.441 47 N N 1.562 120.186 118.700 -0.126 0.000 2.166 47 N HA -0.161 4.579 4.740 0.001 0.000 0.186 47 N C 1.696 177.185 175.510 -0.034 0.000 1.019 47 N CA 1.477 54.500 53.050 -0.044 0.000 0.856 47 N CB -0.084 38.430 38.487 0.044 0.000 0.993 47 N HN 0.344 nan 8.380 nan 0.000 0.426 48 I N -2.621 117.878 120.570 -0.118 0.000 2.852 48 I HA 0.079 4.249 4.170 0.001 0.000 0.264 48 I C 1.664 177.714 176.117 -0.111 0.000 1.179 48 I CA 1.161 62.389 61.300 -0.120 0.000 1.480 48 I CB -0.874 36.989 38.000 -0.227 0.000 1.111 48 I HN 0.087 nan 8.210 nan 0.000 0.441 49 T N -1.089 113.389 114.554 -0.127 0.000 3.035 49 T HA -0.061 4.290 4.350 0.001 0.000 0.268 49 T C 1.870 176.532 174.700 -0.064 0.000 1.109 49 T CA 1.080 63.124 62.100 -0.094 0.000 1.119 49 T CB -0.539 68.269 68.868 -0.100 0.000 0.900 49 T HN 0.544 nan 8.240 nan 0.000 0.503 50 S N 0.698 116.365 115.700 -0.056 0.000 2.603 50 S HA 0.178 4.648 4.470 0.001 0.000 0.220 50 S C 1.352 175.937 174.600 -0.024 0.000 0.967 50 S CA -0.266 57.913 58.200 -0.035 0.000 0.920 50 S CB -0.240 62.943 63.200 -0.028 0.000 0.773 50 S HN 0.557 nan 8.310 nan 0.000 0.529 51 K N -0.102 120.281 120.400 -0.028 0.000 2.536 51 K HA 0.345 4.665 4.320 0.001 0.000 0.203 51 K C 0.771 177.353 176.600 -0.031 0.000 1.063 51 K CA 0.355 56.630 56.287 -0.020 0.000 1.063 51 K CB 1.046 33.544 32.500 -0.004 0.000 0.843 51 K HN 0.413 nan 8.250 nan 0.000 0.521 52 G N 0.736 109.513 108.800 -0.038 0.000 2.260 52 G HA2 -0.190 3.770 3.960 0.001 0.000 0.179 52 G HA3 -0.190 3.770 3.960 0.001 0.000 0.179 52 G C 0.069 174.946 174.900 -0.038 0.000 1.002 52 G CA -0.529 44.548 45.100 -0.038 0.000 0.677 52 G HN 0.044 nan 8.290 nan 0.000 0.486 53 V N 2.200 122.082 119.914 -0.052 0.000 2.529 53 V HA 0.256 4.377 4.120 0.001 0.000 0.292 53 V C 0.966 177.030 176.094 -0.050 0.000 1.028 53 V CA 0.843 63.107 62.300 -0.060 0.000 1.074 53 V CB 1.385 33.151 31.823 -0.094 0.000 0.958 53 V HN 0.305 nan 8.190 nan 0.000 0.481 54 D N 2.781 123.160 120.400 -0.034 0.000 2.323 54 D HA 0.125 4.765 4.640 0.001 0.000 0.218 54 D C 0.192 176.477 176.300 -0.026 0.000 0.973 54 D CA 0.888 54.877 54.000 -0.019 0.000 0.890 54 D CB 1.021 41.828 40.800 0.013 0.000 1.011 54 D HN 0.384 nan 8.370 nan 0.000 0.499 55 V N 1.342 121.229 119.914 -0.045 0.000 2.735 55 V HA 0.334 4.455 4.120 0.001 0.000 0.310 55 V C -0.126 175.929 176.094 -0.064 0.000 1.061 55 V CA -0.872 61.396 62.300 -0.054 0.000 0.913 55 V CB 2.993 34.777 31.823 -0.065 0.000 1.005 55 V HN -0.257 nan 8.190 nan 0.000 0.428 56 V N 4.066 123.951 119.914 -0.048 0.000 2.370 56 V HA 0.421 4.541 4.120 0.001 0.000 0.279 56 V C -0.770 175.341 176.094 0.029 0.000 1.029 56 V CA -0.339 61.944 62.300 -0.029 0.000 0.870 56 V CB 1.351 33.142 31.823 -0.053 0.000 0.984 56 V HN 0.722 nan 8.190 nan 0.000 0.451 57 F N 6.176 126.055 119.950 -0.118 0.000 2.325 57 F HA 0.734 5.261 4.527 0.000 0.000 0.369 57 F C 0.139 175.914 175.800 -0.041 0.000 1.095 57 F CA -0.645 57.275 58.000 -0.134 0.000 1.082 57 F CB 0.899 39.767 39.000 -0.220 0.000 1.289 57 F HN 0.439 nan 8.300 nan 0.000 0.462 58 V N 4.987 124.787 119.914 -0.189 0.000 2.567 58 V HA 0.653 4.774 4.120 0.001 0.000 0.289 58 V C 0.901 176.902 176.094 -0.155 0.000 1.049 58 V CA -0.289 61.981 62.300 -0.050 0.000 0.969 58 V CB 0.940 32.772 31.823 0.014 0.000 0.995 58 V HN 1.589 nan 8.190 nan 0.000 0.471 59 A N 3.078 125.887 122.820 -0.018 0.000 2.869 59 A HA 0.057 4.377 4.320 0.001 0.000 0.280 59 A C 1.125 178.735 177.584 0.043 0.000 1.458 59 A CA 1.313 53.349 52.037 -0.003 0.000 0.776 59 A CB -1.651 17.323 19.000 -0.043 0.000 1.028 59 A HN 2.747 nan 8.150 nan 0.000 0.547 60 G N -1.442 107.438 108.800 0.134 0.000 2.531 60 G HA2 0.467 4.428 3.960 0.001 0.000 0.253 60 G HA3 0.467 4.428 3.960 0.001 0.000 0.253 60 G C 1.043 176.161 174.900 0.362 0.000 1.439 60 G CA 0.756 46.077 45.100 0.370 0.000 1.056 60 G HN 0.661 nan 8.290 nan 0.000 0.555 61 T N 0.266 115.109 114.554 0.481 0.000 2.708 61 T HA -0.127 4.223 4.350 0.001 0.000 0.266 61 T C 2.626 177.507 174.700 0.302 0.000 1.037 61 T CA 2.063 64.388 62.100 0.375 0.000 1.146 61 T CB -0.584 68.589 68.868 0.507 0.000 0.865 61 T HN 0.417 nan 8.240 nan 0.000 0.435 62 T N 1.135 115.865 114.554 0.292 0.000 2.849 62 T HA -0.038 4.312 4.350 0.001 0.000 0.270 62 T C 2.027 176.855 174.700 0.213 0.000 1.066 62 T CA 1.224 63.472 62.100 0.247 0.000 1.130 62 T CB -0.538 68.458 68.868 0.214 0.000 0.864 62 T HN 0.526 nan 8.240 nan 0.000 0.481 63 G N 0.279 109.211 108.800 0.220 0.000 2.985 63 G HA2 0.286 4.246 3.960 0.001 0.000 0.209 63 G HA3 0.286 4.246 3.960 0.001 0.000 0.209 63 G C 0.469 175.489 174.900 0.201 0.000 1.165 63 G CA -0.312 44.905 45.100 0.195 0.000 0.776 63 G HN 0.382 nan 8.290 nan 0.000 0.541 64 L N -0.794 120.558 121.223 0.215 0.000 4.089 64 L HA -0.198 4.142 4.340 0.001 0.000 0.408 64 L C 2.230 179.190 176.870 0.149 0.000 1.184 64 L CA 0.379 55.335 54.840 0.193 0.000 0.947 64 L CB -1.762 40.449 42.059 0.253 0.000 2.066 64 L HN 0.291 nan 8.230 nan 0.000 0.851 65 G N 0.269 109.152 108.800 0.139 0.000 2.833 65 G HA2 -0.327 3.633 3.960 0.001 0.000 0.226 65 G HA3 -0.327 3.633 3.960 0.001 0.000 0.226 65 G C -0.485 174.466 174.900 0.086 0.000 1.228 65 G CA 1.300 46.464 45.100 0.107 0.000 0.779 65 G HN 0.422 nan 8.290 nan 0.000 0.651 66 P HA 0.045 nan 4.420 nan 0.000 0.226 66 P C 1.489 178.833 177.300 0.073 0.000 1.146 66 P CA 1.649 64.783 63.100 0.056 0.000 0.773 66 P CB -0.097 31.544 31.700 -0.097 0.000 0.772 67 A N -1.774 121.083 122.820 0.063 0.000 2.238 67 A HA 0.142 4.462 4.320 0.001 0.000 0.210 67 A C 0.800 178.421 177.584 0.061 0.000 1.179 67 A CA 0.150 52.212 52.037 0.041 0.000 0.827 67 A CB -0.442 18.574 19.000 0.026 0.000 0.856 67 A HN 0.108 nan 8.150 nan 0.000 0.488 68 L N 1.397 122.674 121.223 0.091 0.000 2.325 68 L HA 0.342 4.683 4.340 0.001 0.000 0.279 68 L C 0.733 177.641 176.870 0.063 0.000 1.054 68 L CA -0.646 54.255 54.840 0.101 0.000 0.804 68 L CB 1.711 43.825 42.059 0.091 0.000 1.200 68 L HN 0.346 nan 8.230 nan 0.000 0.436 69 S N 1.567 117.298 115.700 0.051 0.000 2.614 69 S HA 0.123 4.593 4.470 0.001 0.000 0.265 69 S C 0.869 175.474 174.600 0.009 0.000 1.303 69 S CA -0.723 57.492 58.200 0.025 0.000 1.000 69 S CB 1.189 64.400 63.200 0.017 0.000 0.935 69 S HN 0.583 nan 8.310 nan 0.000 0.551 70 L N 0.932 122.152 121.223 -0.005 0.000 2.081 70 L HA -0.151 4.190 4.340 0.001 0.000 0.212 70 L C 2.428 179.262 176.870 -0.061 0.000 1.080 70 L CA 2.024 56.846 54.840 -0.029 0.000 0.754 70 L CB -1.196 40.840 42.059 -0.038 0.000 0.893 70 L HN 0.820 nan 8.230 nan 0.000 0.433 71 Q N -0.298 119.469 119.800 -0.056 0.000 2.083 71 Q HA -0.160 4.181 4.340 0.001 0.000 0.198 71 Q C 2.189 178.150 176.000 -0.064 0.000 0.969 71 Q CA 1.841 57.600 55.803 -0.074 0.000 0.838 71 Q CB -0.201 28.507 28.738 -0.049 0.000 0.900 71 Q HN 0.603 nan 8.270 nan 0.000 0.436 72 E N 0.401 120.579 120.200 -0.035 0.000 2.118 72 E HA -0.190 4.160 4.350 0.001 0.000 0.195 72 E C 1.704 178.250 176.600 -0.091 0.000 0.992 72 E CA 1.147 57.516 56.400 -0.051 0.000 0.804 72 E CB 0.022 29.730 29.700 0.013 0.000 0.741 72 E HN 0.276 nan 8.360 nan 0.000 0.458 73 K N 0.052 120.416 120.400 -0.060 0.000 2.103 73 K HA -0.036 4.285 4.320 0.001 0.000 0.204 73 K C 2.132 178.707 176.600 -0.042 0.000 1.052 73 K CA 0.998 57.249 56.287 -0.059 0.000 0.945 73 K CB -0.077 32.410 32.500 -0.022 0.000 0.722 73 K HN 0.122 nan 8.250 nan 0.000 0.443 74 M N 0.954 120.518 119.600 -0.059 0.000 2.117 74 M HA -0.186 4.294 4.480 0.001 0.000 0.262 74 M C 2.232 178.559 176.300 0.045 0.000 1.065 74 M CA 1.586 56.861 55.300 -0.041 0.000 1.114 74 M CB -0.169 32.227 32.600 -0.339 0.000 1.361 74 M HN 0.173 nan 8.290 nan 0.000 0.408 75 E N 0.657 120.832 120.200 -0.042 0.000 2.077 75 E HA -0.181 4.170 4.350 0.001 0.000 0.193 75 E C 1.926 178.469 176.600 -0.095 0.000 0.989 75 E CA 1.108 57.478 56.400 -0.050 0.000 0.800 75 E CB -0.038 29.607 29.700 -0.092 0.000 0.746 75 E HN 0.460 nan 8.360 nan 0.000 0.452 76 L N 0.062 121.166 121.223 -0.199 0.000 2.093 76 L HA -0.151 4.189 4.340 0.001 0.000 0.208 76 L C 2.577 179.395 176.870 -0.087 0.000 1.085 76 L CA 1.240 55.870 54.840 -0.349 0.000 0.755 76 L CB -0.443 41.313 42.059 -0.504 0.000 0.904 76 L HN 0.163 nan 8.230 nan 0.000 0.435 77 T N -0.832 113.720 114.554 -0.002 0.000 2.746 77 T HA -0.175 4.175 4.350 0.001 0.000 0.267 77 T C 1.425 176.165 174.700 0.067 0.000 1.039 77 T CA 1.500 63.635 62.100 0.059 0.000 1.142 77 T CB -0.217 68.736 68.868 0.142 0.000 0.866 77 T HN 0.320 nan 8.240 nan 0.000 0.444 78 D N 1.382 121.842 120.400 0.100 0.000 2.078 78 D HA -0.005 4.635 4.640 0.001 0.000 0.193 78 D C 2.429 178.772 176.300 0.071 0.000 0.990 78 D CA 1.378 55.423 54.000 0.076 0.000 0.827 78 D CB -0.614 40.247 40.800 0.103 0.000 0.975 78 D HN 0.383 nan 8.370 nan 0.000 0.451 79 A N 0.936 123.814 122.820 0.096 0.000 1.972 79 A HA -0.053 4.267 4.320 0.001 0.000 0.219 79 A C 2.252 179.965 177.584 0.215 0.000 1.169 79 A CA 2.272 54.409 52.037 0.167 0.000 0.635 79 A CB -0.591 18.561 19.000 0.252 0.000 0.810 79 A HN 0.250 nan 8.150 nan 0.000 0.446 80 A N -0.250 122.730 122.820 0.267 0.000 1.854 80 A HA -0.056 4.265 4.320 0.001 0.000 0.214 80 A C 2.407 180.029 177.584 0.063 0.000 1.192 80 A CA 2.310 54.474 52.037 0.212 0.000 0.611 80 A CB -1.415 17.732 19.000 0.245 0.000 0.832 80 A HN 0.781 nan 8.150 nan 0.000 0.442 81 T N -2.902 111.675 114.554 0.039 0.000 3.007 81 T HA -0.040 4.310 4.350 0.001 0.000 0.270 81 T C 1.782 176.479 174.700 -0.005 0.000 1.107 81 T CA 1.671 63.769 62.100 -0.003 0.000 1.118 81 T CB -0.283 68.566 68.868 -0.032 0.000 0.889 81 T HN 0.218 nan 8.240 nan 0.000 0.506 82 S N 1.019 116.727 115.700 0.014 0.000 2.446 82 S HA 0.408 4.878 4.470 0.001 0.000 0.225 82 S C 2.232 176.828 174.600 -0.006 0.000 1.016 82 S CA 0.492 58.696 58.200 0.005 0.000 0.943 82 S CB -0.209 63.003 63.200 0.019 0.000 0.786 82 S HN 0.759 nan 8.310 nan 0.000 0.508 83 A N 0.110 122.924 122.820 -0.010 0.000 2.303 83 A HA 0.766 5.086 4.320 0.001 0.000 0.217 83 A C 0.590 178.138 177.584 -0.060 0.000 1.205 83 A CA 0.296 52.308 52.037 -0.041 0.000 0.875 83 A CB 0.216 19.177 19.000 -0.064 0.000 0.910 83 A HN 0.412 nan 8.150 nan 0.000 0.501 84 A N -0.601 122.190 122.820 -0.048 0.000 2.549 84 A HA 0.617 4.938 4.320 0.001 0.000 0.297 84 A C 0.442 178.003 177.584 -0.038 0.000 1.061 84 A CA -0.671 51.334 52.037 -0.055 0.000 0.690 84 A CB 0.811 19.768 19.000 -0.071 0.000 1.287 84 A HN 0.227 nan 8.150 nan 0.000 0.402 85 R N 0.470 120.950 120.500 -0.035 0.000 2.210 85 R HA 0.123 4.464 4.340 0.001 0.000 0.203 85 R C -0.144 176.143 176.300 -0.023 0.000 1.010 85 R CA 0.533 56.618 56.100 -0.026 0.000 1.008 85 R CB 0.214 30.502 30.300 -0.021 0.000 0.923 85 R HN 0.570 nan 8.270 nan 0.000 0.469 86 R N 1.318 121.802 120.500 -0.026 0.000 2.388 86 R HA 0.429 4.769 4.340 0.001 0.000 0.314 86 R C -1.385 174.894 176.300 -0.035 0.000 0.959 86 R CA -0.402 55.685 56.100 -0.023 0.000 0.851 86 R CB 2.542 32.836 30.300 -0.010 0.000 1.168 86 R HN -0.150 nan 8.270 nan 0.000 0.472 87 V N 5.366 125.254 119.914 -0.042 0.000 2.577 87 V HA 0.489 4.610 4.120 0.001 0.000 0.303 87 V C -0.306 175.734 176.094 -0.090 0.000 1.042 87 V CA -0.716 61.552 62.300 -0.054 0.000 0.872 87 V CB 2.356 34.155 31.823 -0.039 0.000 0.998 87 V HN 0.629 nan 8.190 nan 0.000 0.423 88 I N 4.380 124.873 120.570 -0.129 0.000 2.404 88 I HA 0.539 4.709 4.170 0.001 0.000 0.293 88 I C -0.603 175.326 176.117 -0.313 0.000 0.992 88 I CA -0.838 60.325 61.300 -0.228 0.000 1.149 88 I CB 2.164 40.001 38.000 -0.272 0.000 1.315 88 I HN 0.277 nan 8.210 nan 0.000 0.446 89 V N 5.713 125.459 119.914 -0.279 0.000 2.417 89 V HA 0.288 4.408 4.120 0.001 0.000 0.291 89 V C -0.018 175.882 176.094 -0.324 0.000 1.024 89 V CA -0.671 61.467 62.300 -0.270 0.000 0.861 89 V CB 1.568 33.322 31.823 -0.116 0.000 0.985 89 V HN 0.625 nan 8.190 nan 0.000 0.436 90 Q N 2.979 122.518 119.800 -0.435 0.000 2.279 90 Q HA 0.302 4.642 4.340 0.001 0.000 0.256 90 Q C 0.259 176.229 176.000 -0.050 0.000 0.937 90 Q CA -0.052 55.581 55.803 -0.285 0.000 0.933 90 Q CB 1.833 30.343 28.738 -0.380 0.000 1.189 90 Q HN 0.821 nan 8.270 nan 0.000 0.417 91 V N 0.791 120.739 119.914 0.057 0.000 3.477 91 V HA 0.503 4.624 4.120 0.001 0.000 0.297 91 V C 0.642 176.836 176.094 0.167 0.000 1.433 91 V CA 0.087 62.440 62.300 0.088 0.000 1.052 91 V CB 0.120 31.984 31.823 0.067 0.000 0.895 91 V HN 0.609 nan 8.190 nan 0.000 0.438 92 A N 0.779 123.740 122.820 0.235 0.000 2.483 92 A HA 0.645 4.965 4.320 0.001 0.000 0.238 92 A C 0.299 178.059 177.584 0.293 0.000 1.070 92 A CA 0.972 53.202 52.037 0.323 0.000 0.770 92 A CB 0.387 19.603 19.000 0.359 0.000 1.008 92 A HN 0.983 nan 8.150 nan 0.000 0.497 93 S N 0.631 116.491 115.700 0.266 0.000 2.537 93 S HA 0.454 4.925 4.470 0.001 0.000 0.270 93 S C 0.108 174.727 174.600 0.031 0.000 1.142 93 S CA -0.677 57.629 58.200 0.176 0.000 0.870 93 S CB 0.771 64.049 63.200 0.129 0.000 1.112 93 S HN 0.621 nan 8.310 nan 0.000 0.466 94 L N 2.486 123.671 121.223 -0.063 0.000 2.627 94 L HA 0.274 4.614 4.340 0.001 0.000 0.233 94 L C 0.627 177.487 176.870 -0.017 0.000 1.144 94 L CA 0.177 54.943 54.840 -0.123 0.000 0.892 94 L CB -0.270 41.703 42.059 -0.144 0.000 1.039 94 L HN 0.468 nan 8.230 nan 0.000 0.442 95 N N 0.611 119.321 118.700 0.016 0.000 2.558 95 N HA 0.253 4.994 4.740 0.001 0.000 0.242 95 N C 0.753 176.304 175.510 0.068 0.000 0.979 95 N CA 0.090 53.157 53.050 0.028 0.000 0.931 95 N CB 1.768 40.269 38.487 0.023 0.000 1.122 95 N HN 0.044 nan 8.380 nan 0.000 0.508 96 A N 3.203 126.078 122.820 0.093 0.000 1.986 96 A HA -0.174 4.146 4.320 0.001 0.000 0.220 96 A C 1.514 179.153 177.584 0.091 0.000 1.171 96 A CA 1.462 53.607 52.037 0.180 0.000 0.640 96 A CB -0.180 18.945 19.000 0.208 0.000 0.811 96 A HN 0.701 nan 8.150 nan 0.000 0.451 97 D N -0.242 120.187 120.400 0.050 0.000 2.149 97 D HA -0.149 4.492 4.640 0.001 0.000 0.198 97 D C 1.802 178.117 176.300 0.025 0.000 0.990 97 D CA 1.456 55.472 54.000 0.025 0.000 0.839 97 D CB -0.337 40.472 40.800 0.015 0.000 0.948 97 D HN 0.672 nan 8.370 nan 0.000 0.460 98 E N 0.504 120.726 120.200 0.036 0.000 2.150 98 E HA -0.062 4.288 4.350 0.001 0.000 0.193 98 E C 2.082 178.709 176.600 0.045 0.000 0.985 98 E CA 0.642 57.061 56.400 0.032 0.000 0.814 98 E CB 0.062 29.783 29.700 0.036 0.000 0.752 98 E HN 0.177 nan 8.360 nan 0.000 0.466 99 A N 1.138 124.002 122.820 0.074 0.000 1.898 99 A HA -0.136 4.184 4.320 0.001 0.000 0.216 99 A C 2.131 179.722 177.584 0.012 0.000 1.181 99 A CA 0.879 52.962 52.037 0.076 0.000 0.620 99 A CB -0.430 18.663 19.000 0.154 0.000 0.819 99 A HN 0.113 nan 8.150 nan 0.000 0.442 100 I N -0.249 120.315 120.570 -0.010 0.000 2.202 100 I HA -0.266 3.905 4.170 0.001 0.000 0.242 100 I C 2.997 179.119 176.117 0.007 0.000 1.091 100 I CA 0.979 62.264 61.300 -0.026 0.000 1.368 100 I CB -0.321 37.659 38.000 -0.032 0.000 1.058 100 I HN 0.358 nan 8.210 nan 0.000 0.410 101 A N 0.673 123.502 122.820 0.015 0.000 1.883 101 A HA -0.253 4.067 4.320 0.001 0.000 0.217 101 A C 2.245 179.860 177.584 0.051 0.000 1.186 101 A CA 1.759 53.811 52.037 0.025 0.000 0.624 101 A CB -0.930 18.072 19.000 0.003 0.000 0.822 101 A HN 0.373 nan 8.150 nan 0.000 0.444 102 L N -0.352 120.897 121.223 0.043 0.000 2.046 102 L HA -0.055 4.285 4.340 0.001 0.000 0.208 102 L C 2.727 179.653 176.870 0.093 0.000 1.077 102 L CA 2.053 56.937 54.840 0.073 0.000 0.747 102 L CB -1.041 41.047 42.059 0.048 0.000 0.896 102 L HN 0.388 nan 8.230 nan 0.000 0.432 103 A N -0.510 122.342 122.820 0.053 0.000 1.865 103 A HA -0.277 4.043 4.320 0.001 0.000 0.217 103 A C 2.356 179.969 177.584 0.049 0.000 1.191 103 A CA 2.171 54.231 52.037 0.038 0.000 0.623 103 A CB -0.585 18.423 19.000 0.014 0.000 0.826 103 A HN 0.476 nan 8.150 nan 0.000 0.444 104 K N -2.026 118.408 120.400 0.056 0.000 2.103 104 K HA -0.185 4.135 4.320 0.001 0.000 0.207 104 K C 1.970 178.622 176.600 0.088 0.000 1.048 104 K CA 1.805 58.126 56.287 0.057 0.000 0.930 104 K CB -0.340 32.193 32.500 0.056 0.000 0.716 104 K HN 0.631 nan 8.250 nan 0.000 0.444 105 Y N 1.041 121.335 120.300 -0.010 0.000 2.314 105 Y HA -0.120 4.430 4.550 0.001 0.000 0.293 105 Y C 2.100 177.991 175.900 -0.014 0.000 1.129 105 Y CA 0.909 59.003 58.100 -0.011 0.000 1.201 105 Y CB -0.197 38.256 38.460 -0.013 0.000 0.999 105 Y HN 0.029 nan 8.280 nan 0.000 0.541 106 A N 0.142 122.994 122.820 0.052 0.000 1.877 106 A HA -0.230 4.091 4.320 0.001 0.000 0.216 106 A C 2.192 179.725 177.584 -0.085 0.000 1.186 106 A CA 1.829 53.843 52.037 -0.038 0.000 0.620 106 A CB -0.944 18.056 19.000 -0.000 0.000 0.822 106 A HN 0.581 nan 8.150 nan 0.000 0.443 107 E N 0.153 120.325 120.200 -0.045 0.000 2.065 107 E HA -0.241 4.109 4.350 0.001 0.000 0.201 107 E C 2.235 178.784 176.600 -0.084 0.000 1.016 107 E CA 1.947 58.320 56.400 -0.045 0.000 0.818 107 E CB -0.159 29.532 29.700 -0.015 0.000 0.749 107 E HN 0.745 nan 8.360 nan 0.000 0.453 108 S N -0.089 115.540 115.700 -0.118 0.000 2.442 108 S HA -0.081 4.390 4.470 0.001 0.000 0.236 108 S C 1.620 176.096 174.600 -0.206 0.000 1.007 108 S CA 0.548 58.660 58.200 -0.147 0.000 0.965 108 S CB -0.069 63.039 63.200 -0.153 0.000 0.773 108 S HN 0.162 nan 8.310 nan 0.000 0.504 109 R N 0.707 121.042 120.500 -0.275 0.000 2.359 109 R HA 0.267 4.607 4.340 0.001 0.000 0.231 109 R C 1.451 177.670 176.300 -0.135 0.000 0.913 109 R CA 0.573 56.528 56.100 -0.243 0.000 1.075 109 R CB -0.389 29.720 30.300 -0.319 0.000 1.087 109 R HN 0.643 nan 8.270 nan 0.000 0.515 110 G N 0.885 109.622 108.800 -0.105 0.000 2.132 110 G HA2 -0.295 3.666 3.960 0.001 0.000 0.234 110 G HA3 -0.295 3.666 3.960 0.001 0.000 0.234 110 G C 0.337 175.204 174.900 -0.055 0.000 0.989 110 G CA 0.103 45.164 45.100 -0.065 0.000 0.676 110 G HN 0.534 nan 8.290 nan 0.000 0.522 111 A N 0.336 123.117 122.820 -0.065 0.000 2.531 111 A HA 0.505 4.825 4.320 0.001 0.000 0.236 111 A C 1.375 178.936 177.584 -0.038 0.000 1.062 111 A CA 1.215 53.218 52.037 -0.056 0.000 0.760 111 A CB 0.194 19.155 19.000 -0.065 0.000 0.995 111 A HN 1.206 nan 8.150 nan 0.000 0.501 112 E N 1.368 121.546 120.200 -0.035 0.000 2.371 112 E HA 0.371 4.721 4.350 0.001 0.000 0.194 112 E C 0.434 177.036 176.600 0.004 0.000 1.012 112 E CA 0.759 57.154 56.400 -0.007 0.000 0.860 112 E CB -0.003 29.701 29.700 0.007 0.000 0.811 112 E HN 0.991 nan 8.360 nan 0.000 0.502 113 A N 0.266 123.058 122.820 -0.048 0.000 2.586 113 A HA 0.507 4.827 4.320 0.001 0.000 0.291 113 A C -1.037 176.490 177.584 -0.095 0.000 1.062 113 A CA -0.440 51.574 52.037 -0.038 0.000 0.666 113 A CB 1.373 20.326 19.000 -0.079 0.000 1.281 113 A HN 0.386 nan 8.150 nan 0.000 0.421 114 V N -1.971 117.932 119.914 -0.018 0.000 2.815 114 V HA 1.014 5.135 4.120 0.001 0.000 0.314 114 V C 0.156 176.285 176.094 0.058 0.000 1.064 114 V CA -0.252 62.034 62.300 -0.023 0.000 0.952 114 V CB 1.187 33.025 31.823 0.025 0.000 1.020 114 V HN 2.349 nan 8.190 nan 0.000 0.439 115 A N 1.897 124.751 122.820 0.056 0.000 2.413 115 A HA 0.933 5.253 4.320 0.001 0.000 0.307 115 A C -0.385 177.390 177.584 0.318 0.000 1.087 115 A CA -0.413 51.794 52.037 0.284 0.000 0.750 115 A CB 1.997 21.222 19.000 0.374 0.000 1.296 115 A HN 1.494 nan 8.150 nan 0.000 0.423 116 S N 0.769 116.767 115.700 0.496 0.000 2.547 116 S HA 0.596 5.066 4.470 0.001 0.000 0.281 116 S C -0.626 174.338 174.600 0.607 0.000 1.118 116 S CA -0.606 57.891 58.200 0.495 0.000 0.947 116 S CB 0.496 63.933 63.200 0.395 0.000 1.053 116 S HN 0.676 nan 8.310 nan 0.000 0.482 117 L N 4.416 125.902 121.223 0.438 0.000 2.506 117 L HA 0.237 4.577 4.340 0.001 0.000 0.281 117 L C -1.962 175.131 176.870 0.372 0.000 1.228 117 L CA -1.314 53.678 54.840 0.253 0.000 0.850 117 L CB -0.096 41.983 42.059 0.033 0.000 1.110 117 L HN 0.489 nan 8.230 nan 0.000 0.496 118 P HA 0.128 nan 4.420 nan 0.000 0.272 118 P C -2.516 174.823 177.300 0.066 0.000 1.240 118 P CA -1.348 61.947 63.100 0.324 0.000 0.791 118 P CB -0.200 31.725 31.700 0.375 0.000 0.978 119 P HA -0.038 nan 4.420 nan 0.000 0.258 119 P C -0.814 176.487 177.300 0.002 0.000 1.187 119 P CA 0.837 63.779 63.100 -0.262 0.000 0.767 119 P CB -0.493 31.028 31.700 -0.298 0.000 0.770 120 Y N 2.386 122.669 120.300 -0.029 0.000 2.654 120 Y HA 0.473 5.023 4.550 0.001 0.000 0.328 120 Y C 1.482 177.405 175.900 0.037 0.000 1.174 120 Y CA -1.190 56.904 58.100 -0.010 0.000 1.293 120 Y CB 0.022 38.459 38.460 -0.038 0.000 1.464 120 Y HN 0.429 nan 8.280 nan 0.000 0.559 121 Y N -0.890 119.414 120.300 0.007 0.000 2.739 121 Y HA -0.380 4.171 4.550 0.001 0.000 0.479 121 Y C -0.450 175.298 175.900 -0.254 0.000 1.139 121 Y CA 1.005 58.969 58.100 -0.225 0.000 2.846 121 Y CB -1.753 36.394 38.460 -0.521 0.000 1.043 121 Y HN 0.571 nan 8.280 nan 0.000 0.581 122 F N 4.447 124.326 119.950 -0.119 0.000 2.502 122 F HA 0.233 4.760 4.527 0.001 0.000 0.371 122 F C -1.247 174.442 175.800 -0.185 0.000 1.083 122 F CA -1.186 56.719 58.000 -0.157 0.000 1.174 122 F CB 0.204 39.198 39.000 -0.009 0.000 1.096 122 F HN -0.003 nan 8.300 nan 0.000 0.545 123 P HA -0.062 nan 4.420 nan 0.000 0.225 123 P C 0.562 177.867 177.300 0.008 0.000 1.156 123 P CA 0.817 63.883 63.100 -0.056 0.000 0.787 123 P CB 0.315 31.956 31.700 -0.098 0.000 0.802 124 R N 0.496 121.023 120.500 0.044 0.000 4.017 124 R HA 0.382 4.723 4.340 0.001 0.000 0.272 124 R C -0.285 176.022 176.300 0.011 0.000 1.516 124 R CA -0.333 55.780 56.100 0.022 0.000 1.519 124 R CB -0.871 29.442 30.300 0.020 0.000 1.422 124 R HN 0.290 nan 8.270 nan 0.000 0.719 125 L N 0.324 121.557 121.223 0.017 0.000 2.362 125 L HA 0.480 4.820 4.340 0.001 0.000 0.271 125 L C 0.543 177.423 176.870 0.017 0.000 1.002 125 L CA -0.861 53.984 54.840 0.009 0.000 0.818 125 L CB 2.204 44.274 42.059 0.019 0.000 1.298 125 L HN 0.211 nan 8.230 nan 0.000 0.420 126 S N -0.046 115.662 115.700 0.014 0.000 2.654 126 S HA 0.292 4.763 4.470 0.001 0.000 0.283 126 S C 0.617 175.242 174.600 0.042 0.000 1.180 126 S CA -0.719 57.495 58.200 0.022 0.000 1.021 126 S CB 1.893 65.101 63.200 0.015 0.000 1.018 126 S HN 0.705 nan 8.310 nan 0.000 0.532 127 E N 0.486 120.712 120.200 0.045 0.000 2.118 127 E HA -0.168 4.182 4.350 0.001 0.000 0.195 127 E C 2.154 178.798 176.600 0.072 0.000 0.992 127 E CA 0.755 57.191 56.400 0.061 0.000 0.804 127 E CB -0.076 29.653 29.700 0.048 0.000 0.741 127 E HN 0.504 nan 8.360 nan 0.000 0.458 128 R N 0.738 121.270 120.500 0.054 0.000 2.091 128 R HA -0.177 4.163 4.340 0.001 0.000 0.238 128 R C 2.137 178.479 176.300 0.070 0.000 1.136 128 R CA 1.581 57.714 56.100 0.056 0.000 0.959 128 R CB -0.103 30.219 30.300 0.037 0.000 0.856 128 R HN 0.325 nan 8.270 nan 0.000 0.437 129 Q N -0.361 119.475 119.800 0.060 0.000 2.123 129 Q HA -0.065 4.276 4.340 0.001 0.000 0.199 129 Q C 2.188 178.254 176.000 0.109 0.000 0.966 129 Q CA 1.167 57.006 55.803 0.060 0.000 0.845 129 Q CB 0.029 28.779 28.738 0.019 0.000 0.907 129 Q HN 0.358 nan 8.270 nan 0.000 0.439 130 I N 0.497 121.147 120.570 0.132 0.000 2.233 130 I HA -0.237 3.933 4.170 0.001 0.000 0.243 130 I C 2.436 178.757 176.117 0.341 0.000 1.093 130 I CA 0.856 62.293 61.300 0.228 0.000 1.380 130 I CB -0.409 37.723 38.000 0.220 0.000 1.067 130 I HN 0.136 nan 8.210 nan 0.000 0.413 131 A N 0.953 123.918 122.820 0.241 0.000 1.873 131 A HA -0.309 4.011 4.320 0.001 0.000 0.218 131 A C 2.385 180.100 177.584 0.218 0.000 1.193 131 A CA 2.278 54.452 52.037 0.228 0.000 0.629 131 A CB -0.669 18.413 19.000 0.138 0.000 0.826 131 A HN 0.367 nan 8.150 nan 0.000 0.447 132 K N -1.837 118.659 120.400 0.160 0.000 2.063 132 K HA -0.235 4.086 4.320 0.001 0.000 0.208 132 K C 1.945 178.621 176.600 0.126 0.000 1.048 132 K CA 1.902 58.261 56.287 0.120 0.000 0.928 132 K CB -0.426 32.127 32.500 0.088 0.000 0.713 132 K HN 0.552 nan 8.250 nan 0.000 0.442 133 Y N 0.292 120.605 120.300 0.021 0.000 2.097 133 Y HA -0.255 4.295 4.550 0.000 0.000 0.282 133 Y C 1.680 177.508 175.900 -0.121 0.000 1.152 133 Y CA 1.998 60.046 58.100 -0.087 0.000 1.136 133 Y CB -0.440 37.915 38.460 -0.176 0.000 0.975 133 Y HN 0.029 nan 8.280 nan 0.000 0.498 134 F N 0.169 120.177 119.950 0.098 0.000 2.186 134 F HA -0.092 4.435 4.527 0.000 0.000 0.299 134 F C 2.480 178.257 175.800 -0.038 0.000 1.090 134 F CA 1.671 59.666 58.000 -0.008 0.000 1.307 134 F CB -0.495 38.576 39.000 0.119 0.000 1.019 134 F HN -0.096 nan 8.300 nan 0.000 0.489 135 R N 0.139 120.742 120.500 0.172 0.000 2.081 135 R HA -0.156 4.184 4.340 0.001 0.000 0.235 135 R C 1.641 177.957 176.300 0.026 0.000 1.131 135 R CA 1.614 57.772 56.100 0.096 0.000 0.960 135 R CB -0.506 29.848 30.300 0.090 0.000 0.856 135 R HN 0.177 nan 8.270 nan 0.000 0.436 136 D N 0.359 120.744 120.400 -0.025 0.000 2.219 136 D HA -0.118 4.523 4.640 0.001 0.000 0.205 136 D C 1.638 177.880 176.300 -0.096 0.000 0.970 136 D CA 0.741 54.707 54.000 -0.057 0.000 0.851 136 D CB 0.007 40.763 40.800 -0.073 0.000 0.943 136 D HN 0.032 nan 8.370 nan 0.000 0.488 137 L N 0.190 121.316 121.223 -0.161 0.000 2.044 137 L HA -0.093 4.247 4.340 0.001 0.000 0.205 137 L C 2.248 179.103 176.870 -0.025 0.000 1.075 137 L CA 1.182 55.931 54.840 -0.152 0.000 0.747 137 L CB -0.523 41.388 42.059 -0.246 0.000 0.903 137 L HN 0.092 nan 8.230 nan 0.000 0.435 138 c N -1.457 117.159 118.600 0.027 0.000 2.413 138 c HA -0.139 4.431 4.570 0.001 0.000 0.277 138 c C 2.881 176.991 174.090 0.033 0.000 1.265 138 c CA 1.149 57.511 56.329 0.055 0.000 1.752 138 c CB -1.102 41.455 42.510 0.077 0.000 1.998 138 c HN 0.542 nan 8.230 nan 0.000 0.489 139 S N 0.795 116.506 115.700 0.019 0.000 2.419 139 S HA -0.063 4.407 4.470 0.001 0.000 0.233 139 S C 2.017 176.623 174.600 0.010 0.000 1.016 139 S CA 1.171 59.380 58.200 0.015 0.000 0.974 139 S CB -0.292 62.914 63.200 0.009 0.000 0.786 139 S HN 0.741 nan 8.310 nan 0.000 0.492 140 A N 0.857 123.678 122.820 0.001 0.000 2.119 140 A HA 0.335 4.655 4.320 0.001 0.000 0.216 140 A C 0.982 178.573 177.584 0.012 0.000 1.152 140 A CA 0.661 52.699 52.037 0.001 0.000 0.708 140 A CB -0.208 18.785 19.000 -0.012 0.000 0.805 140 A HN 0.450 nan 8.150 nan 0.000 0.460 141 V N -5.500 114.425 119.914 0.019 0.000 3.181 141 V HA 0.707 4.827 4.120 0.001 0.000 0.308 141 V C 0.366 176.479 176.094 0.031 0.000 1.214 141 V CA 0.024 62.339 62.300 0.025 0.000 1.053 141 V CB 1.468 33.309 31.823 0.029 0.000 1.069 141 V HN -0.078 nan 8.190 nan 0.000 0.441 142 S N 0.808 116.526 115.700 0.030 0.000 2.505 142 S HA 0.401 4.871 4.470 0.001 0.000 0.216 142 S C 0.727 175.353 174.600 0.044 0.000 1.018 142 S CA 0.363 58.584 58.200 0.034 0.000 0.911 142 S CB -0.235 62.980 63.200 0.025 0.000 0.818 142 S HN 0.816 nan 8.310 nan 0.000 0.497 143 I N 0.746 121.343 120.570 0.046 0.000 2.945 143 I HA 0.395 4.566 4.170 0.001 0.000 0.292 143 I C -2.873 173.302 176.117 0.097 0.000 1.093 143 I CA -2.433 58.905 61.300 0.062 0.000 1.336 143 I CB -0.240 37.788 38.000 0.046 0.000 1.435 143 I HN -0.184 nan 8.210 nan 0.000 0.593 144 P HA 0.173 nan 4.420 nan 0.000 0.272 144 P C -0.938 176.531 177.300 0.281 0.000 1.223 144 P CA -0.219 63.008 63.100 0.210 0.000 0.784 144 P CB 0.857 32.733 31.700 0.293 0.000 0.923 145 V N 3.957 124.043 119.914 0.287 0.000 2.378 145 V HA 0.305 4.425 4.120 0.001 0.000 0.288 145 V C -0.289 176.066 176.094 0.435 0.000 1.016 145 V CA -0.370 62.127 62.300 0.329 0.000 0.840 145 V CB 0.171 32.139 31.823 0.243 0.000 0.994 145 V HN 0.346 nan 8.190 nan 0.000 0.431 146 F N 4.460 124.517 119.950 0.178 0.000 2.384 146 F HA 0.493 5.020 4.527 0.001 0.000 0.338 146 F C 0.173 176.117 175.800 0.239 0.000 1.103 146 F CA -1.136 56.973 58.000 0.183 0.000 1.157 146 F CB 1.361 40.505 39.000 0.240 0.000 1.167 146 F HN 0.350 nan 8.300 nan 0.000 0.529 147 L N 5.239 126.608 121.223 0.243 0.000 2.367 147 L HA 0.188 4.529 4.340 0.001 0.000 0.275 147 L C -1.175 175.915 176.870 0.366 0.000 1.129 147 L CA -0.213 54.754 54.840 0.212 0.000 0.839 147 L CB 0.035 42.026 42.059 -0.114 0.000 1.133 147 L HN 0.480 nan 8.230 nan 0.000 0.453 148 Y N 6.171 126.668 120.300 0.329 0.000 2.587 148 Y HA 0.395 4.945 4.550 0.001 0.000 0.328 148 Y C -0.423 175.636 175.900 0.264 0.000 0.980 148 Y CA -1.325 56.956 58.100 0.301 0.000 1.272 148 Y CB 0.121 38.843 38.460 0.436 0.000 1.094 148 Y HN 0.814 nan 8.280 nan 0.000 0.503 149 N N 5.470 124.367 118.700 0.327 0.000 2.472 149 N HA 0.144 4.885 4.740 0.001 0.000 0.277 149 N C -1.670 173.972 175.510 0.220 0.000 1.081 149 N CA -0.086 53.097 53.050 0.221 0.000 0.973 149 N CB 0.574 39.216 38.487 0.258 0.000 1.105 149 N HN 0.852 nan 8.380 nan 0.000 0.470 150 Y N 5.312 125.585 120.300 -0.045 0.000 2.532 150 Y HA 0.240 4.790 4.550 0.001 0.000 0.318 150 Y C -2.302 173.564 175.900 -0.057 0.000 1.138 150 Y CA -1.520 56.540 58.100 -0.067 0.000 1.306 150 Y CB 1.237 39.573 38.460 -0.206 0.000 1.106 150 Y HN 0.534 nan 8.280 nan 0.000 0.588 151 P HA -0.190 nan 4.420 nan 0.000 0.215 151 P C 1.450 178.717 177.300 -0.055 0.000 1.153 151 P CA 2.415 65.531 63.100 0.027 0.000 0.853 151 P CB 0.287 31.988 31.700 0.002 0.000 0.788 152 A N -0.441 122.358 122.820 -0.035 0.000 1.969 152 A HA -0.041 4.279 4.320 0.001 0.000 0.218 152 A C 2.240 179.656 177.584 -0.280 0.000 1.169 152 A CA 1.975 53.951 52.037 -0.102 0.000 0.635 152 A CB -1.380 17.630 19.000 0.017 0.000 0.810 152 A HN 0.218 nan 8.150 nan 0.000 0.445 153 A N -1.139 121.289 122.820 -0.655 0.000 1.943 153 A HA 0.231 4.552 4.320 0.001 0.000 0.213 153 A C 2.065 179.434 177.584 -0.358 0.000 1.181 153 A CA 1.283 52.932 52.037 -0.647 0.000 0.653 153 A CB -0.439 17.869 19.000 -1.154 0.000 0.833 153 A HN 0.304 nan 8.150 nan 0.000 0.451 154 V N -0.872 118.865 119.914 -0.295 0.000 2.788 154 V HA 0.197 4.317 4.120 0.001 0.000 0.251 154 V C 1.934 178.009 176.094 -0.032 0.000 1.068 154 V CA 1.415 63.653 62.300 -0.103 0.000 1.090 154 V CB -0.445 31.351 31.823 -0.045 0.000 0.710 154 V HN 1.070 nan 8.190 nan 0.000 0.467 155 G N 0.762 109.522 108.800 -0.067 0.000 2.157 155 G HA2 -0.281 3.680 3.960 0.001 0.000 0.248 155 G HA3 -0.281 3.680 3.960 0.001 0.000 0.248 155 G C 0.227 175.114 174.900 -0.022 0.000 0.979 155 G CA 0.383 45.451 45.100 -0.053 0.000 0.650 155 G HN 0.643 nan 8.290 nan 0.000 0.529 156 R N -0.295 120.207 120.500 0.004 0.000 2.594 156 R HA 0.521 4.862 4.340 0.001 0.000 0.265 156 R C -2.346 173.987 176.300 0.055 0.000 1.070 156 R CA -0.530 55.590 56.100 0.034 0.000 0.909 156 R CB 1.280 31.615 30.300 0.058 0.000 1.243 156 R HN 0.114 nan 8.270 nan 0.000 0.455 157 D N 2.222 122.661 120.400 0.065 0.000 2.278 157 D HA 0.361 5.001 4.640 0.001 0.000 0.245 157 D C -1.244 175.137 176.300 0.135 0.000 1.052 157 D CA -0.393 53.667 54.000 0.101 0.000 0.834 157 D CB 2.065 42.908 40.800 0.073 0.000 1.194 157 D HN 0.206 nan 8.370 nan 0.000 0.481 158 V N 5.022 125.046 119.914 0.183 0.000 2.259 158 V HA 0.230 4.350 4.120 0.001 0.000 0.267 158 V C 0.038 176.256 176.094 0.207 0.000 1.051 158 V CA -0.793 61.597 62.300 0.150 0.000 0.830 158 V CB 0.433 32.319 31.823 0.105 0.000 1.080 158 V HN 0.628 nan 8.190 nan 0.000 0.467 159 D N 4.332 124.782 120.400 0.085 0.000 2.414 159 D HA 0.324 4.965 4.640 0.001 0.000 0.259 159 D C 1.400 177.496 176.300 -0.340 0.000 1.269 159 D CA 0.055 53.971 54.000 -0.139 0.000 1.028 159 D CB 1.058 41.739 40.800 -0.198 0.000 1.093 159 D HN 0.302 nan 8.370 nan 0.000 0.545 160 A N -0.585 121.710 122.820 -0.874 0.000 1.933 160 A HA -0.184 4.136 4.320 0.001 0.000 0.218 160 A C 2.228 179.449 177.584 -0.605 0.000 1.175 160 A CA 1.902 53.461 52.037 -0.797 0.000 0.628 160 A CB -0.746 17.700 19.000 -0.924 0.000 0.814 160 A HN 0.628 nan 8.150 nan 0.000 0.444 161 R N -0.346 119.651 120.500 -0.838 0.000 2.066 161 R HA -0.063 4.278 4.340 0.001 0.000 0.232 161 R C 2.275 178.426 176.300 -0.248 0.000 1.131 161 R CA 1.432 57.131 56.100 -0.668 0.000 0.955 161 R CB -0.411 29.541 30.300 -0.578 0.000 0.851 161 R HN 0.404 nan 8.270 nan 0.000 0.432 162 A N 0.805 123.513 122.820 -0.187 0.000 1.930 162 A HA -0.058 4.262 4.320 0.001 0.000 0.217 162 A C 2.352 179.904 177.584 -0.053 0.000 1.175 162 A CA 1.566 53.557 52.037 -0.077 0.000 0.627 162 A CB -0.684 18.292 19.000 -0.040 0.000 0.815 162 A HN 0.549 nan 8.150 nan 0.000 0.443 163 A N -0.263 122.529 122.820 -0.046 0.000 1.933 163 A HA -0.161 4.159 4.320 0.001 0.000 0.218 163 A C 2.149 179.726 177.584 -0.012 0.000 1.175 163 A CA 1.911 53.935 52.037 -0.021 0.000 0.628 163 A CB -0.426 18.639 19.000 0.109 0.000 0.814 163 A HN 0.525 nan 8.150 nan 0.000 0.444 164 K N -0.480 119.922 120.400 0.003 0.000 2.057 164 K HA -0.198 4.122 4.320 0.001 0.000 0.206 164 K C 1.922 178.539 176.600 0.028 0.000 1.050 164 K CA 1.644 57.956 56.287 0.042 0.000 0.935 164 K CB -0.128 32.439 32.500 0.111 0.000 0.715 164 K HN 0.369 nan 8.250 nan 0.000 0.439 165 E N 0.950 121.158 120.200 0.013 0.000 2.219 165 E HA -0.149 4.201 4.350 0.001 0.000 0.198 165 E C 1.782 178.398 176.600 0.026 0.000 0.998 165 E CA 0.940 57.351 56.400 0.019 0.000 0.818 165 E CB -0.098 29.608 29.700 0.010 0.000 0.741 165 E HN 0.332 nan 8.360 nan 0.000 0.477 166 L N -1.622 119.611 121.223 0.016 0.000 2.217 166 L HA 0.018 4.358 4.340 0.001 0.000 0.211 166 L C 1.798 178.693 176.870 0.042 0.000 1.107 166 L CA 0.713 55.574 54.840 0.034 0.000 0.783 166 L CB -0.263 41.795 42.059 -0.002 0.000 0.919 166 L HN 0.463 nan 8.230 nan 0.000 0.442 167 G N -0.562 108.256 108.800 0.030 0.000 2.184 167 G HA2 -0.353 3.607 3.960 0.001 0.000 0.264 167 G HA3 -0.353 3.607 3.960 0.001 0.000 0.264 167 G C 0.711 175.631 174.900 0.033 0.000 0.975 167 G CA 0.377 45.496 45.100 0.032 0.000 0.642 167 G HN 0.556 nan 8.290 nan 0.000 0.536 168 c N -1.156 117.466 118.600 0.036 0.000 3.865 168 c HA 0.695 5.266 4.570 0.001 0.000 0.297 168 c C 0.572 174.686 174.090 0.039 0.000 1.758 168 c CA -1.283 55.072 56.329 0.043 0.000 1.778 168 c CB -0.621 41.927 42.510 0.064 0.000 3.158 168 c HN 0.293 nan 8.230 nan 0.000 0.598 169 I N 2.546 123.121 120.570 0.008 0.000 2.517 169 I HA 0.256 4.426 4.170 0.001 0.000 0.285 169 I C 1.189 177.273 176.117 -0.056 0.000 1.106 169 I CA 0.638 61.925 61.300 -0.022 0.000 1.402 169 I CB 0.193 38.146 38.000 -0.078 0.000 1.399 169 I HN 0.399 nan 8.210 nan 0.000 0.535 170 R N 3.275 123.731 120.500 -0.073 0.000 2.432 170 R HA 0.395 4.736 4.340 0.001 0.000 0.260 170 R C 0.507 176.564 176.300 -0.405 0.000 0.935 170 R CA -0.167 55.853 56.100 -0.134 0.000 1.080 170 R CB 0.836 31.127 30.300 -0.016 0.000 1.155 170 R HN 0.880 nan 8.270 nan 0.000 0.531 171 G N -0.743 107.686 108.800 -0.619 0.000 2.547 171 G HA2 0.443 4.404 3.960 0.001 0.000 0.291 171 G HA3 0.443 4.404 3.960 0.001 0.000 0.291 171 G C -1.793 172.683 174.900 -0.706 0.000 1.471 171 G CA -0.440 43.953 45.100 -1.179 0.000 0.798 171 G HN -0.079 nan 8.290 nan 0.000 0.504 172 V N 0.335 119.960 119.914 -0.482 0.000 2.777 172 V HA 0.601 4.721 4.120 0.001 0.000 0.306 172 V C -0.457 175.630 176.094 -0.011 0.000 1.112 172 V CA -0.992 61.146 62.300 -0.270 0.000 0.917 172 V CB 2.001 33.421 31.823 -0.671 0.000 1.018 172 V HN 0.923 nan 8.190 nan 0.000 0.426 173 K N 2.555 123.032 120.400 0.128 0.000 2.307 173 K HA 0.589 4.909 4.320 0.001 0.000 0.263 173 K C -1.498 175.156 176.600 0.090 0.000 0.973 173 K CA -0.426 55.913 56.287 0.087 0.000 0.846 173 K CB 1.542 33.969 32.500 -0.123 0.000 1.100 173 K HN 0.749 nan 8.250 nan 0.000 0.438 174 D N 3.066 123.495 120.400 0.048 0.000 2.453 174 D HA 0.166 4.806 4.640 0.001 0.000 0.238 174 D C -1.156 175.186 176.300 0.070 0.000 1.088 174 D CA -0.270 53.803 54.000 0.121 0.000 0.854 174 D CB 1.417 42.348 40.800 0.219 0.000 1.076 174 D HN 0.369 nan 8.370 nan 0.000 0.533 175 T N 4.517 119.089 114.554 0.031 0.000 2.863 175 T HA 0.327 4.678 4.350 0.001 0.000 0.299 175 T C -0.313 174.341 174.700 -0.078 0.000 0.973 175 T CA -0.424 61.573 62.100 -0.171 0.000 0.994 175 T CB -0.224 68.266 68.868 -0.631 0.000 0.961 175 T HN 0.249 nan 8.240 nan 0.000 0.552 176 N N 1.787 120.468 118.700 -0.031 0.000 2.554 176 N HA 0.080 4.820 4.740 0.001 0.000 0.271 176 N C 0.403 175.913 175.510 -0.001 0.000 1.081 176 N CA -0.454 52.597 53.050 0.001 0.000 0.994 176 N CB 1.840 40.347 38.487 0.033 0.000 1.641 176 N HN 0.233 nan 8.380 nan 0.000 0.511 177 E N 0.193 120.390 120.200 -0.005 0.000 2.409 177 E HA -0.068 4.283 4.350 0.001 0.000 0.198 177 E C 0.097 176.702 176.600 0.008 0.000 1.024 177 E CA 0.549 56.948 56.400 -0.001 0.000 0.861 177 E CB 0.123 29.824 29.700 0.002 0.000 0.788 177 E HN 0.405 nan 8.360 nan 0.000 0.521 178 S N 1.299 117.009 115.700 0.017 0.000 2.473 178 S HA 0.097 4.568 4.470 0.001 0.000 0.312 178 S C 0.978 175.621 174.600 0.072 0.000 1.087 178 S CA -0.464 57.761 58.200 0.042 0.000 1.077 178 S CB 0.273 63.504 63.200 0.051 0.000 1.065 178 S HN 0.068 nan 8.310 nan 0.000 0.510 179 L N 6.053 127.297 121.223 0.035 0.000 2.187 179 L HA 0.033 4.374 4.340 0.001 0.000 0.213 179 L C 2.366 179.260 176.870 0.041 0.000 1.100 179 L CA 2.368 57.223 54.840 0.026 0.000 0.765 179 L CB -0.974 41.074 42.059 -0.018 0.000 0.904 179 L HN 0.796 nan 8.230 nan 0.000 0.437 180 A N -1.721 121.124 122.820 0.042 0.000 1.898 180 A HA -0.257 4.063 4.320 0.001 0.000 0.216 180 A C 2.362 179.962 177.584 0.028 0.000 1.181 180 A CA 1.495 53.548 52.037 0.027 0.000 0.620 180 A CB -1.000 18.013 19.000 0.021 0.000 0.819 180 A HN 0.670 nan 8.150 nan 0.000 0.442 181 H N 0.142 119.197 119.070 -0.025 0.000 2.319 181 H HA -0.130 4.426 4.556 0.000 0.000 0.297 181 H C 1.971 177.279 175.328 -0.034 0.000 1.097 181 H CA 2.202 58.215 56.048 -0.058 0.000 1.285 181 H CB -0.143 29.614 29.762 -0.009 0.000 1.368 181 H HN 0.437 nan 8.280 nan 0.000 0.495 182 T N 1.445 116.112 114.554 0.188 0.000 2.777 182 T HA -0.066 4.285 4.350 0.001 0.000 0.266 182 T C 2.467 177.269 174.700 0.171 0.000 1.040 182 T CA 0.933 63.197 62.100 0.273 0.000 1.141 182 T CB -0.291 68.691 68.868 0.190 0.000 0.868 182 T HN 0.219 nan 8.240 nan 0.000 0.444 183 L N 0.939 122.198 121.223 0.059 0.000 2.127 183 L HA -0.114 4.226 4.340 0.001 0.000 0.211 183 L C 2.959 179.830 176.870 0.001 0.000 1.089 183 L CA 0.967 55.822 54.840 0.024 0.000 0.757 183 L CB -0.629 41.430 42.059 -0.000 0.000 0.899 183 L HN 0.256 nan 8.230 nan 0.000 0.434 184 A N -0.655 122.113 122.820 -0.086 0.000 2.024 184 A HA -0.239 4.081 4.320 0.001 0.000 0.220 184 A C 1.911 179.445 177.584 -0.083 0.000 1.164 184 A CA 1.485 53.445 52.037 -0.128 0.000 0.643 184 A CB -0.745 18.055 19.000 -0.334 0.000 0.806 184 A HN 0.448 nan 8.150 nan 0.000 0.451 185 Y N -0.154 120.121 120.300 -0.041 0.000 2.373 185 Y HA -0.043 4.508 4.550 0.001 0.000 0.293 185 Y C 2.338 178.231 175.900 -0.012 0.000 1.129 185 Y CA 1.335 59.416 58.100 -0.032 0.000 1.226 185 Y CB -0.018 38.395 38.460 -0.078 0.000 1.000 185 Y HN 0.202 nan 8.280 nan 0.000 0.549 186 K N 0.163 120.630 120.400 0.112 0.000 2.155 186 K HA -0.129 4.192 4.320 0.001 0.000 0.203 186 K C 2.182 178.790 176.600 0.014 0.000 1.052 186 K CA 0.925 57.233 56.287 0.035 0.000 0.948 186 K CB -0.061 32.439 32.500 0.000 0.000 0.728 186 K HN 0.260 nan 8.250 nan 0.000 0.448 187 R N 0.097 120.606 120.500 0.014 0.000 2.066 187 R HA -0.137 4.203 4.340 0.001 0.000 0.232 187 R C 1.676 177.908 176.300 -0.112 0.000 1.131 187 R CA 1.494 57.557 56.100 -0.062 0.000 0.955 187 R CB -0.278 29.972 30.300 -0.082 0.000 0.851 187 R HN 0.119 nan 8.270 nan 0.000 0.432 188 Y N -0.222 120.041 120.300 -0.062 0.000 2.420 188 Y HA 0.182 4.732 4.550 0.000 0.000 0.292 188 Y C 0.284 176.166 175.900 -0.029 0.000 1.119 188 Y CA 0.556 58.623 58.100 -0.054 0.000 1.229 188 Y CB 0.591 39.002 38.460 -0.082 0.000 1.026 188 Y HN -0.008 nan 8.280 nan 0.000 0.554 189 L N 0.729 122.023 121.223 0.119 0.000 2.480 189 L HA 0.295 4.636 4.340 0.001 0.000 0.253 189 L C -2.114 174.759 176.870 0.006 0.000 1.324 189 L CA -1.330 53.543 54.840 0.055 0.000 0.916 189 L CB 1.550 43.645 42.059 0.058 0.000 1.160 189 L HN -0.172 nan 8.230 nan 0.000 0.503 190 P HA -0.128 nan 4.420 nan 0.000 0.222 190 P C 0.960 178.237 177.300 -0.038 0.000 1.147 190 P CA 1.025 64.107 63.100 -0.030 0.000 0.790 190 P CB 0.305 31.984 31.700 -0.035 0.000 0.780 191 Q N -1.057 118.720 119.800 -0.038 0.000 2.408 191 Q HA 0.236 4.576 4.340 0.001 0.000 0.205 191 Q C 0.978 176.936 176.000 -0.071 0.000 0.919 191 Q CA -0.029 55.748 55.803 -0.044 0.000 0.932 191 Q CB -0.473 28.247 28.738 -0.030 0.000 1.058 191 Q HN 0.133 nan 8.270 nan 0.000 0.517 192 A N 1.583 124.347 122.820 -0.093 0.000 2.407 192 A HA 0.242 4.563 4.320 0.001 0.000 0.248 192 A C 0.050 177.501 177.584 -0.222 0.000 1.082 192 A CA -0.262 51.673 52.037 -0.171 0.000 0.785 192 A CB 0.271 19.164 19.000 -0.178 0.000 1.020 192 A HN 0.109 nan 8.150 nan 0.000 0.489 193 R N 1.082 121.389 120.500 -0.321 0.000 2.316 193 R HA 0.357 4.698 4.340 0.001 0.000 0.314 193 R C -1.123 174.832 176.300 -0.574 0.000 1.069 193 R CA -0.047 55.800 56.100 -0.422 0.000 0.959 193 R CB 0.568 30.661 30.300 -0.345 0.000 0.987 193 R HN 0.450 nan 8.270 nan 0.000 0.446 194 V N 5.350 124.953 119.914 -0.519 0.000 2.448 194 V HA 0.355 4.476 4.120 0.001 0.000 0.295 194 V C -0.994 174.855 176.094 -0.408 0.000 1.025 194 V CA -0.793 61.275 62.300 -0.387 0.000 0.859 194 V CB 1.244 32.967 31.823 -0.166 0.000 0.988 194 V HN 0.575 nan 8.190 nan 0.000 0.431 195 Y N 2.533 122.796 120.300 -0.062 0.000 2.446 195 Y HA 0.449 4.999 4.550 0.001 0.000 0.345 195 Y C 0.350 176.193 175.900 -0.094 0.000 0.984 195 Y CA -0.956 57.102 58.100 -0.070 0.000 1.058 195 Y CB 1.673 40.092 38.460 -0.068 0.000 1.220 195 Y HN 0.577 nan 8.280 nan 0.000 0.455 196 N N 0.820 119.551 118.700 0.052 0.000 2.438 196 N HA 0.206 4.947 4.740 0.001 0.000 0.282 196 N C 0.490 175.950 175.510 -0.082 0.000 1.037 196 N CA 0.030 53.071 53.050 -0.016 0.000 0.942 196 N CB 1.813 40.271 38.487 -0.047 0.000 1.136 196 N HN 1.013 nan 8.380 nan 0.000 0.481 197 G N 1.311 110.049 108.800 -0.104 0.000 3.233 197 G HA2 -0.027 3.933 3.960 0.001 0.000 0.227 197 G HA3 -0.027 3.933 3.960 0.001 0.000 0.227 197 G C 0.224 175.017 174.900 -0.177 0.000 1.175 197 G CA -0.082 44.908 45.100 -0.184 0.000 0.781 197 G HN 0.488 nan 8.290 nan 0.000 0.542 198 S N -0.210 115.409 115.700 -0.135 0.000 2.451 198 S HA 0.259 4.730 4.470 0.001 0.000 0.301 198 S C 0.779 175.320 174.600 -0.098 0.000 1.116 198 S CA -0.672 57.457 58.200 -0.118 0.000 1.093 198 S CB 1.189 64.337 63.200 -0.087 0.000 1.017 198 S HN 0.193 nan 8.310 nan 0.000 0.482 199 D N 2.743 123.093 120.400 -0.083 0.000 2.219 199 D HA -0.094 4.546 4.640 0.001 0.000 0.205 199 D C 1.772 178.063 176.300 -0.015 0.000 0.970 199 D CA 1.418 55.389 54.000 -0.049 0.000 0.851 199 D CB 0.026 40.818 40.800 -0.014 0.000 0.943 199 D HN 0.699 nan 8.370 nan 0.000 0.488 200 S N -0.189 115.506 115.700 -0.009 0.000 2.607 200 S HA 0.024 4.495 4.470 0.001 0.000 0.224 200 S C 1.587 176.205 174.600 0.031 0.000 0.969 200 S CA 0.126 58.348 58.200 0.036 0.000 0.927 200 S CB -0.078 63.144 63.200 0.036 0.000 0.772 200 S HN 0.190 nan 8.310 nan 0.000 0.533 201 L N 0.920 122.128 121.223 -0.025 0.000 3.066 201 L HA 0.345 4.686 4.340 0.001 0.000 0.265 201 L C 1.383 178.179 176.870 -0.124 0.000 1.232 201 L CA -0.154 54.648 54.840 -0.064 0.000 1.031 201 L CB 0.484 42.495 42.059 -0.080 0.000 1.379 201 L HN 0.109 nan 8.230 nan 0.000 0.563 202 V N 0.252 120.106 119.914 -0.099 0.000 2.237 202 V HA -0.319 3.802 4.120 0.001 0.000 0.245 202 V C 2.268 178.269 176.094 -0.154 0.000 1.046 202 V CA 2.246 64.416 62.300 -0.216 0.000 1.007 202 V CB -0.487 31.280 31.823 -0.094 0.000 0.638 202 V HN 0.521 nan 8.190 nan 0.000 0.445 203 F N 2.073 121.976 119.950 -0.078 0.000 2.063 203 F HA -0.288 4.239 4.527 0.001 0.000 0.298 203 F C 2.283 178.074 175.800 -0.015 0.000 1.109 203 F CA 1.791 59.793 58.000 0.005 0.000 1.212 203 F CB -1.193 37.787 39.000 -0.034 0.000 0.973 203 F HN 0.091 nan 8.300 nan 0.000 0.480 204 A N -0.276 122.261 122.820 -0.472 0.000 1.940 204 A HA -0.182 4.139 4.320 0.001 0.000 0.219 204 A C 2.379 179.796 177.584 -0.278 0.000 1.176 204 A CA 2.223 53.946 52.037 -0.524 0.000 0.631 204 A CB -1.296 17.494 19.000 -0.350 0.000 0.814 204 A HN 0.511 nan 8.150 nan 0.000 0.446 205 S N -0.661 114.890 115.700 -0.248 0.000 2.383 205 S HA -0.055 4.415 4.470 0.001 0.000 0.227 205 S C 1.564 176.082 174.600 -0.137 0.000 1.026 205 S CA 1.275 59.341 58.200 -0.223 0.000 0.981 205 S CB -0.491 62.517 63.200 -0.320 0.000 0.818 205 S HN 0.520 nan 8.310 nan 0.000 0.472 206 F N 2.110 122.062 119.950 0.002 0.000 2.146 206 F HA 0.047 4.574 4.527 0.001 0.000 0.298 206 F C 2.605 178.411 175.800 0.010 0.000 1.096 206 F CA 0.235 58.252 58.000 0.028 0.000 1.275 206 F CB -1.227 37.815 39.000 0.070 0.000 1.008 206 F HN 0.183 nan 8.300 nan 0.000 0.480 207 A N 0.076 122.978 122.820 0.138 0.000 1.933 207 A HA -0.108 4.212 4.320 0.001 0.000 0.218 207 A C 2.102 179.692 177.584 0.010 0.000 1.175 207 A CA 1.968 54.038 52.037 0.055 0.000 0.628 207 A CB -1.221 17.721 19.000 -0.097 0.000 0.814 207 A HN 0.283 nan 8.150 nan 0.000 0.444 208 V N -4.818 115.081 119.914 -0.024 0.000 3.649 208 V HA 0.270 4.391 4.120 0.001 0.000 0.275 208 V C 0.683 176.779 176.094 0.004 0.000 1.281 208 V CA 0.331 62.618 62.300 -0.022 0.000 1.143 208 V CB -1.072 30.723 31.823 -0.047 0.000 0.892 208 V HN 0.518 nan 8.190 nan 0.000 0.441 209 R N -0.067 120.457 120.500 0.041 0.000 3.332 209 R HA -0.123 4.217 4.340 0.001 0.000 0.263 209 R C -0.026 176.290 176.300 0.026 0.000 1.053 209 R CA 0.527 56.661 56.100 0.057 0.000 0.705 209 R CB -2.176 28.147 30.300 0.039 0.000 1.166 209 R HN 0.566 nan 8.270 nan 0.000 0.427 210 L N 0.222 121.451 121.223 0.011 0.000 2.461 210 L HA -0.029 4.312 4.340 0.001 0.000 0.259 210 L C 1.856 178.722 176.870 -0.006 0.000 1.248 210 L CA 0.214 55.040 54.840 -0.023 0.000 0.823 210 L CB 0.219 42.252 42.059 -0.044 0.000 1.111 210 L HN 0.157 nan 8.230 nan 0.000 0.516 211 D N 0.198 120.537 120.400 -0.101 0.000 2.348 211 D HA 0.087 4.728 4.640 0.001 0.000 0.216 211 D C 0.703 177.047 176.300 0.074 0.000 0.970 211 D CA 0.936 54.874 54.000 -0.104 0.000 0.889 211 D CB 0.572 41.164 40.800 -0.347 0.000 0.912 211 D HN 0.702 nan 8.370 nan 0.000 0.524 212 G N -0.294 108.606 108.800 0.168 0.000 2.345 212 G HA2 0.277 4.238 3.960 0.001 0.000 0.285 212 G HA3 0.277 4.238 3.960 0.001 0.000 0.285 212 G C -1.527 173.523 174.900 0.250 0.000 1.297 212 G CA -0.275 45.044 45.100 0.365 0.000 0.875 212 G HN 0.162 nan 8.290 nan 0.000 0.506 213 V N -2.376 117.586 119.914 0.080 0.000 2.735 213 V HA 0.873 4.994 4.120 0.001 0.000 0.310 213 V C -0.423 175.562 176.094 -0.182 0.000 1.061 213 V CA -1.072 61.161 62.300 -0.112 0.000 0.913 213 V CB 1.693 33.337 31.823 -0.298 0.000 1.005 213 V HN 1.114 nan 8.190 nan 0.000 0.428 214 V N 3.875 123.634 119.914 -0.259 0.000 2.293 214 V HA 0.823 4.943 4.120 0.001 0.000 0.275 214 V C 0.525 176.457 176.094 -0.270 0.000 1.021 214 V CA 0.170 62.247 62.300 -0.371 0.000 0.815 214 V CB 0.753 32.205 31.823 -0.618 0.000 1.025 214 V HN 1.334 nan 8.190 nan 0.000 0.448 215 A N 3.183 125.885 122.820 -0.197 0.000 2.330 215 A HA 0.625 4.945 4.320 0.001 0.000 0.313 215 A C 1.157 178.678 177.584 -0.105 0.000 1.124 215 A CA 0.130 52.081 52.037 -0.142 0.000 0.774 215 A CB 1.586 20.508 19.000 -0.129 0.000 1.198 215 A HN 0.975 nan 8.150 nan 0.000 0.465 216 S N 1.889 117.573 115.700 -0.026 0.000 2.402 216 S HA -0.224 4.247 4.470 0.001 0.000 0.233 216 S C 1.709 176.274 174.600 -0.058 0.000 1.030 216 S CA 2.186 60.434 58.200 0.078 0.000 1.003 216 S CB -0.733 62.660 63.200 0.322 0.000 0.813 216 S HN 1.533 nan 8.310 nan 0.000 0.477 217 S N 1.768 117.334 115.700 -0.225 0.000 2.515 217 S HA 0.331 4.802 4.470 0.001 0.000 0.231 217 S C 1.879 176.042 174.600 -0.727 0.000 0.987 217 S CA 0.480 58.159 58.200 -0.868 0.000 0.936 217 S CB -0.656 62.231 63.200 -0.522 0.000 0.766 217 S HN 0.820 nan 8.310 nan 0.000 0.528 218 A N 2.730 125.349 122.820 -0.334 0.000 2.125 218 A HA -0.085 4.235 4.320 0.001 0.000 0.219 218 A C 2.118 179.603 177.584 -0.166 0.000 1.156 218 A CA 1.200 53.107 52.037 -0.216 0.000 0.671 218 A CB -0.639 18.279 19.000 -0.137 0.000 0.794 218 A HN 0.596 nan 8.150 nan 0.000 0.459 219 N N -1.144 117.478 118.700 -0.129 0.000 2.244 219 N HA -0.137 4.603 4.740 0.001 0.000 0.183 219 N C 1.372 177.001 175.510 0.198 0.000 1.016 219 N CA 2.010 55.130 53.050 0.116 0.000 0.866 219 N CB -0.205 38.429 38.487 0.245 0.000 0.980 219 N HN 0.889 nan 8.380 nan 0.000 0.430 220 Y N -2.128 118.225 120.300 0.088 0.000 2.452 220 Y HA 0.484 5.035 4.550 0.001 0.000 0.262 220 Y C 0.724 176.630 175.900 0.010 0.000 1.089 220 Y CA -0.276 57.875 58.100 0.085 0.000 1.262 220 Y CB 0.308 38.849 38.460 0.135 0.000 1.236 220 Y HN -0.224 nan 8.280 nan 0.000 0.512 221 L N 3.025 124.112 121.223 -0.227 0.000 2.725 221 L HA 0.366 4.706 4.340 0.001 0.000 0.270 221 L C -1.995 174.773 176.870 -0.171 0.000 1.422 221 L CA -1.369 53.360 54.840 -0.184 0.000 0.770 221 L CB 1.444 43.345 42.059 -0.263 0.000 1.081 221 L HN -0.125 nan 8.230 nan 0.000 0.527 222 P HA -0.197 nan 4.420 nan 0.000 0.219 222 P C 1.092 178.358 177.300 -0.058 0.000 1.146 222 P CA 1.316 64.364 63.100 -0.087 0.000 0.808 222 P CB 0.268 31.928 31.700 -0.067 0.000 0.779 223 E N 0.267 120.438 120.200 -0.048 0.000 2.216 223 E HA -0.098 4.253 4.350 0.001 0.000 0.192 223 E C 2.225 178.797 176.600 -0.045 0.000 0.988 223 E CA 0.408 56.786 56.400 -0.037 0.000 0.834 223 E CB -1.323 28.365 29.700 -0.020 0.000 0.772 223 E HN 0.264 nan 8.360 nan 0.000 0.479 224 L N 0.799 121.983 121.223 -0.064 0.000 2.017 224 L HA -0.147 4.193 4.340 0.001 0.000 0.208 224 L C 2.666 179.519 176.870 -0.029 0.000 1.073 224 L CA 1.120 55.924 54.840 -0.061 0.000 0.745 224 L CB -0.229 41.776 42.059 -0.091 0.000 0.894 224 L HN 0.066 nan 8.230 nan 0.000 0.432 225 L N -0.439 120.770 121.223 -0.022 0.000 2.042 225 L HA -0.234 4.107 4.340 0.001 0.000 0.210 225 L C 2.832 179.740 176.870 0.063 0.000 1.076 225 L CA 1.302 56.178 54.840 0.060 0.000 0.749 225 L CB -1.150 40.943 42.059 0.057 0.000 0.893 225 L HN 0.357 nan 8.230 nan 0.000 0.432 226 A N 0.643 123.458 122.820 -0.009 0.000 1.933 226 A HA -0.114 4.207 4.320 0.001 0.000 0.218 226 A C 2.443 179.979 177.584 -0.081 0.000 1.175 226 A CA 1.702 53.702 52.037 -0.062 0.000 0.628 226 A CB -1.254 17.712 19.000 -0.058 0.000 0.814 226 A HN 0.452 nan 8.150 nan 0.000 0.444 227 G N -0.000 108.767 108.800 -0.054 0.000 2.442 227 G HA2 -0.209 3.751 3.960 0.001 0.000 0.219 227 G HA3 -0.209 3.751 3.960 0.001 0.000 0.219 227 G C 1.502 176.364 174.900 -0.063 0.000 1.141 227 G CA 1.171 46.236 45.100 -0.060 0.000 0.763 227 G HN 0.499 nan 8.290 nan 0.000 0.554 228 I N -0.251 120.305 120.570 -0.023 0.000 2.353 228 I HA -0.068 4.102 4.170 0.001 0.000 0.248 228 I C 2.818 178.927 176.117 -0.014 0.000 1.119 228 I CA 0.871 62.184 61.300 0.021 0.000 1.417 228 I CB -0.198 37.897 38.000 0.159 0.000 1.078 228 I HN 0.117 nan 8.210 nan 0.000 0.421 229 R N 1.030 121.416 120.500 -0.190 0.000 2.066 229 R HA -0.176 4.164 4.340 0.001 0.000 0.232 229 R C 1.892 178.003 176.300 -0.315 0.000 1.131 229 R CA 1.822 57.546 56.100 -0.628 0.000 0.955 229 R CB -0.117 29.551 30.300 -1.052 0.000 0.851 229 R HN 0.264 nan 8.270 nan 0.000 0.432 230 D N 0.488 120.766 120.400 -0.204 0.000 2.104 230 D HA -0.179 4.461 4.640 0.001 0.000 0.194 230 D C 1.754 177.994 176.300 -0.100 0.000 0.994 230 D CA 1.681 55.601 54.000 -0.134 0.000 0.830 230 D CB -0.378 40.362 40.800 -0.099 0.000 0.959 230 D HN 0.393 nan 8.370 nan 0.000 0.452 231 A N 0.704 123.469 122.820 -0.092 0.000 1.883 231 A HA -0.157 4.163 4.320 0.001 0.000 0.217 231 A C 2.593 180.144 177.584 -0.056 0.000 1.186 231 A CA 1.488 53.477 52.037 -0.081 0.000 0.624 231 A CB -0.834 18.100 19.000 -0.110 0.000 0.822 231 A HN 0.157 nan 8.150 nan 0.000 0.444 232 V N -0.204 119.694 119.914 -0.026 0.000 2.343 232 V HA -0.251 3.870 4.120 0.001 0.000 0.247 232 V C 3.039 179.140 176.094 0.011 0.000 1.051 232 V CA 1.993 64.323 62.300 0.050 0.000 1.036 232 V CB -1.204 30.721 31.823 0.170 0.000 0.654 232 V HN 0.626 nan 8.190 nan 0.000 0.451 233 A N -0.049 122.746 122.820 -0.041 0.000 1.930 233 A HA -0.003 4.318 4.320 0.001 0.000 0.217 233 A C 2.220 179.785 177.584 -0.031 0.000 1.175 233 A CA 1.616 53.628 52.037 -0.042 0.000 0.627 233 A CB -0.606 18.349 19.000 -0.075 0.000 0.815 233 A HN 0.595 nan 8.150 nan 0.000 0.443 234 A N -1.246 121.551 122.820 -0.038 0.000 2.255 234 A HA 0.384 4.705 4.320 0.001 0.000 0.206 234 A C 1.810 179.382 177.584 -0.020 0.000 1.193 234 A CA 1.149 53.167 52.037 -0.031 0.000 0.794 234 A CB -1.320 17.657 19.000 -0.039 0.000 0.794 234 A HN 1.837 nan 8.150 nan 0.000 0.481 235 G N -0.087 108.708 108.800 -0.009 0.000 2.212 235 G HA2 -0.312 3.649 3.960 0.001 0.000 0.267 235 G HA3 -0.312 3.649 3.960 0.001 0.000 0.267 235 G C 0.224 175.120 174.900 -0.008 0.000 1.002 235 G CA 0.609 45.711 45.100 0.003 0.000 0.729 235 G HN 0.606 nan 8.290 nan 0.000 0.517 236 D N 0.604 120.987 120.400 -0.028 0.000 2.713 236 D HA 0.291 4.931 4.640 0.001 0.000 0.229 236 D C 1.933 178.183 176.300 -0.084 0.000 1.136 236 D CA -0.842 53.128 54.000 -0.050 0.000 1.010 236 D CB -0.373 40.391 40.800 -0.060 0.000 1.084 236 D HN 0.088 nan 8.370 nan 0.000 0.495 237 I N 1.281 121.819 120.570 -0.054 0.000 2.264 237 I HA -0.224 3.946 4.170 0.001 0.000 0.248 237 I C 1.943 177.920 176.117 -0.234 0.000 1.111 237 I CA 1.021 62.270 61.300 -0.085 0.000 1.382 237 I CB -0.801 37.233 38.000 0.056 0.000 1.060 237 I HN 0.246 nan 8.210 nan 0.000 0.418 238 E N 0.262 120.371 120.200 -0.151 0.000 2.110 238 E HA -0.203 4.148 4.350 0.001 0.000 0.193 238 E C 2.326 178.788 176.600 -0.230 0.000 0.988 238 E CA 1.035 57.334 56.400 -0.169 0.000 0.804 238 E CB -0.277 29.374 29.700 -0.083 0.000 0.745 238 E HN 0.464 nan 8.360 nan 0.000 0.458 239 R N 0.476 120.855 120.500 -0.201 0.000 2.073 239 R HA -0.007 4.334 4.340 0.001 0.000 0.229 239 R C 2.201 178.322 176.300 -0.298 0.000 1.120 239 R CA 1.334 57.316 56.100 -0.196 0.000 0.967 239 R CB -0.373 29.849 30.300 -0.129 0.000 0.862 239 R HN 0.143 nan 8.270 nan 0.000 0.436 240 A N 1.552 124.144 122.820 -0.380 0.000 1.903 240 A HA -0.273 4.048 4.320 0.001 0.000 0.219 240 A C 2.310 179.379 177.584 -0.858 0.000 1.191 240 A CA 1.958 53.663 52.037 -0.552 0.000 0.638 240 A CB -0.727 17.869 19.000 -0.673 0.000 0.823 240 A HN 0.516 nan 8.150 nan 0.000 0.451 241 R N -1.128 118.722 120.500 -1.084 0.000 2.093 241 R HA -0.040 4.300 4.340 0.001 0.000 0.224 241 R C 2.464 178.205 176.300 -0.932 0.000 1.101 241 R CA 1.463 56.874 56.100 -1.148 0.000 0.979 241 R CB -0.294 29.488 30.300 -0.864 0.000 0.877 241 R HN 0.497 nan 8.270 nan 0.000 0.441 242 S N 0.127 115.482 115.700 -0.574 0.000 2.406 242 S HA 0.002 4.472 4.470 0.001 0.000 0.228 242 S C 1.856 176.353 174.600 -0.171 0.000 1.020 242 S CA 0.638 58.653 58.200 -0.309 0.000 0.965 242 S CB -0.063 63.045 63.200 -0.154 0.000 0.798 242 S HN 0.344 nan 8.310 nan 0.000 0.488 243 L N 0.941 122.044 121.223 -0.200 0.000 2.072 243 L HA -0.058 4.282 4.340 0.001 0.000 0.205 243 L C 2.828 179.659 176.870 -0.066 0.000 1.079 243 L CA 1.488 56.265 54.840 -0.106 0.000 0.752 243 L CB -0.627 41.368 42.059 -0.107 0.000 0.906 243 L HN 0.361 nan 8.230 nan 0.000 0.436 244 Q N 0.129 119.851 119.800 -0.131 0.000 2.112 244 Q HA -0.228 4.113 4.340 0.001 0.000 0.206 244 Q C 1.948 178.037 176.000 0.148 0.000 0.987 244 Q CA 2.033 57.834 55.803 -0.005 0.000 0.858 244 Q CB -0.185 28.557 28.738 0.007 0.000 0.905 244 Q HN 0.319 nan 8.270 nan 0.000 0.420 245 F N -0.367 119.596 119.950 0.022 0.000 2.259 245 F HA -0.010 4.518 4.527 0.001 0.000 0.298 245 F C 1.988 177.805 175.800 0.028 0.000 1.088 245 F CA 0.340 58.359 58.000 0.032 0.000 1.358 245 F CB -0.837 38.177 39.000 0.023 0.000 1.040 245 F HN 0.150 nan 8.300 nan 0.000 0.505 246 L N -0.656 120.688 121.223 0.201 0.000 2.017 246 L HA -0.217 4.124 4.340 0.001 0.000 0.208 246 L C 2.457 179.388 176.870 0.102 0.000 1.073 246 L CA 0.861 55.771 54.840 0.116 0.000 0.745 246 L CB -0.434 41.660 42.059 0.058 0.000 0.894 246 L HN 0.093 nan 8.230 nan 0.000 0.432 247 L N 0.091 121.367 121.223 0.089 0.000 2.043 247 L HA -0.296 4.045 4.340 0.001 0.000 0.212 247 L C 2.035 178.988 176.870 0.138 0.000 1.075 247 L CA 1.994 56.890 54.840 0.094 0.000 0.752 247 L CB -0.901 41.201 42.059 0.071 0.000 0.891 247 L HN 0.312 nan 8.230 nan 0.000 0.432 248 D N -0.427 120.068 120.400 0.159 0.000 2.144 248 D HA -0.186 4.454 4.640 0.001 0.000 0.199 248 D C 2.078 178.456 176.300 0.129 0.000 0.984 248 D CA 1.402 55.490 54.000 0.147 0.000 0.834 248 D CB -0.053 40.845 40.800 0.163 0.000 0.955 248 D HN 0.552 nan 8.370 nan 0.000 0.465 249 E N 0.120 120.393 120.200 0.121 0.000 2.110 249 E HA -0.094 4.256 4.350 0.001 0.000 0.193 249 E C 2.284 178.960 176.600 0.126 0.000 0.988 249 E CA 0.459 56.920 56.400 0.102 0.000 0.804 249 E CB 0.040 29.790 29.700 0.083 0.000 0.745 249 E HN 0.318 nan 8.360 nan 0.000 0.458 250 I N 0.441 121.099 120.570 0.147 0.000 2.233 250 I HA -0.222 3.948 4.170 0.001 0.000 0.243 250 I C 2.322 178.577 176.117 0.231 0.000 1.093 250 I CA 0.612 62.020 61.300 0.180 0.000 1.380 250 I CB -0.169 37.942 38.000 0.186 0.000 1.067 250 I HN -0.026 nan 8.210 nan 0.000 0.413 251 V N 0.928 121.000 119.914 0.263 0.000 2.324 251 V HA -0.321 3.799 4.120 0.001 0.000 0.250 251 V C 2.336 178.587 176.094 0.261 0.000 1.060 251 V CA 2.068 64.557 62.300 0.314 0.000 1.042 251 V CB -0.727 31.218 31.823 0.203 0.000 0.650 251 V HN 0.445 nan 8.190 nan 0.000 0.450 252 E N -0.152 120.164 120.200 0.193 0.000 2.110 252 E HA -0.161 4.190 4.350 0.001 0.000 0.193 252 E C 2.414 179.173 176.600 0.265 0.000 0.988 252 E CA 1.468 57.980 56.400 0.187 0.000 0.804 252 E CB -0.194 29.589 29.700 0.138 0.000 0.745 252 E HN 0.539 nan 8.360 nan 0.000 0.458 253 S N 0.583 116.446 115.700 0.271 0.000 2.356 253 S HA -0.177 4.293 4.470 0.001 0.000 0.223 253 S C 2.147 177.042 174.600 0.492 0.000 1.032 253 S CA 0.974 59.406 58.200 0.386 0.000 1.005 253 S CB -0.269 63.041 63.200 0.184 0.000 0.867 253 S HN 0.407 nan 8.310 nan 0.000 0.449 254 A N 1.965 125.010 122.820 0.375 0.000 1.917 254 A HA -0.163 4.157 4.320 0.001 0.000 0.219 254 A C 2.137 179.971 177.584 0.416 0.000 1.182 254 A CA 1.392 53.644 52.037 0.358 0.000 0.633 254 A CB -0.520 18.658 19.000 0.296 0.000 0.819 254 A HN 0.373 nan 8.150 nan 0.000 0.448 255 R N -1.567 119.192 120.500 0.432 0.000 2.096 255 R HA -0.157 4.183 4.340 0.001 0.000 0.235 255 R C 2.250 178.683 176.300 0.223 0.000 1.127 255 R CA 1.353 57.644 56.100 0.319 0.000 0.968 255 R CB -0.604 29.817 30.300 0.202 0.000 0.861 255 R HN 0.827 nan 8.270 nan 0.000 0.440 256 H N 1.346 120.507 119.070 0.151 0.000 2.352 256 H HA -0.132 4.425 4.556 0.001 0.000 0.299 256 H C 1.563 176.842 175.328 -0.082 0.000 1.097 256 H CA 1.949 58.010 56.048 0.023 0.000 1.311 256 H CB 0.219 29.982 29.762 0.002 0.000 1.377 256 H HN 0.195 nan 8.280 nan 0.000 0.504 257 I N -1.967 118.578 120.570 -0.041 0.000 3.883 257 I HA 0.373 4.543 4.170 0.001 0.000 0.326 257 I C 0.717 176.806 176.117 -0.047 0.000 1.283 257 I CA 0.619 61.829 61.300 -0.150 0.000 1.161 257 I CB 0.784 38.763 38.000 -0.035 0.000 1.012 257 I HN 0.285 nan 8.210 nan 0.000 0.421 258 G N 0.548 109.369 108.800 0.034 0.000 2.730 258 G HA2 -0.219 3.741 3.960 0.001 0.000 0.644 258 G HA3 -0.219 3.741 3.960 0.001 0.000 0.644 258 G C -0.170 174.816 174.900 0.143 0.000 1.168 258 G CA -0.208 44.938 45.100 0.077 0.000 1.240 258 G HN 0.185 nan 8.290 nan 0.000 0.551 259 Y N 1.959 122.318 120.300 0.097 0.000 2.145 259 Y HA 0.038 4.588 4.550 0.001 0.000 0.286 259 Y C 2.784 178.781 175.900 0.160 0.000 1.145 259 Y CA 3.224 61.403 58.100 0.132 0.000 1.148 259 Y CB -0.130 38.412 38.460 0.137 0.000 0.981 259 Y HN 0.886 nan 8.280 nan 0.000 0.507 260 A N 0.284 123.225 122.820 0.202 0.000 1.917 260 A HA -0.215 4.105 4.320 0.001 0.000 0.219 260 A C 2.393 180.092 177.584 0.192 0.000 1.182 260 A CA 2.350 54.501 52.037 0.188 0.000 0.633 260 A CB -1.497 17.626 19.000 0.204 0.000 0.819 260 A HN 0.597 nan 8.150 nan 0.000 0.448 261 A N -0.812 122.090 122.820 0.137 0.000 1.970 261 A HA 0.369 4.690 4.320 0.001 0.000 0.216 261 A C 2.392 180.064 177.584 0.146 0.000 1.170 261 A CA 1.520 53.632 52.037 0.125 0.000 0.645 261 A CB -0.740 18.280 19.000 0.033 0.000 0.816 261 A HN 1.020 nan 8.150 nan 0.000 0.447 262 A N -0.384 122.449 122.820 0.022 0.000 2.014 262 A HA 0.111 4.432 4.320 0.001 0.000 0.218 262 A C 2.100 179.610 177.584 -0.124 0.000 1.163 262 A CA 1.367 53.384 52.037 -0.033 0.000 0.652 262 A CB -0.715 18.261 19.000 -0.040 0.000 0.808 262 A HN 0.310 nan 8.150 nan 0.000 0.449 263 V N -0.978 118.799 119.914 -0.229 0.000 2.282 263 V HA -0.365 3.756 4.120 0.001 0.000 0.249 263 V C 2.316 178.355 176.094 -0.091 0.000 1.057 263 V CA 2.266 64.426 62.300 -0.235 0.000 1.032 263 V CB -1.256 30.447 31.823 -0.199 0.000 0.645 263 V HN 0.706 nan 8.190 nan 0.000 0.447 264 Y N 0.435 120.697 120.300 -0.064 0.000 2.114 264 Y HA -0.312 4.239 4.550 0.001 0.000 0.282 264 Y C 2.662 178.519 175.900 -0.071 0.000 1.165 264 Y CA 2.013 60.087 58.100 -0.043 0.000 1.148 264 Y CB -0.406 38.049 38.460 -0.008 0.000 0.972 264 Y HN 0.256 nan 8.280 nan 0.000 0.504 265 E N 0.587 120.848 120.200 0.102 0.000 2.150 265 E HA -0.144 4.207 4.350 0.001 0.000 0.193 265 E C 1.819 178.369 176.600 -0.082 0.000 0.985 265 E CA 1.007 57.410 56.400 0.004 0.000 0.814 265 E CB -0.432 29.270 29.700 0.003 0.000 0.752 265 E HN 0.488 nan 8.360 nan 0.000 0.466 266 L N -0.749 120.391 121.223 -0.138 0.000 2.217 266 L HA -0.098 4.242 4.340 0.001 0.000 0.211 266 L C 2.272 179.145 176.870 0.005 0.000 1.107 266 L CA 0.412 55.137 54.840 -0.191 0.000 0.783 266 L CB -0.246 41.407 42.059 -0.678 0.000 0.919 266 L HN 0.071 nan 8.230 nan 0.000 0.442 267 V N 0.012 119.927 119.914 0.002 0.000 2.295 267 V HA -0.276 3.844 4.120 0.001 0.000 0.246 267 V C 2.391 178.377 176.094 -0.180 0.000 1.049 267 V CA 1.836 64.128 62.300 -0.014 0.000 1.024 267 V CB -0.406 31.347 31.823 -0.116 0.000 0.648 267 V HN 0.470 nan 8.190 nan 0.000 0.447 268 E N -0.104 120.000 120.200 -0.160 0.000 2.031 268 E HA -0.205 4.145 4.350 0.001 0.000 0.193 268 E C 2.203 178.690 176.600 -0.188 0.000 0.994 268 E CA 1.631 57.927 56.400 -0.174 0.000 0.800 268 E CB -0.259 29.389 29.700 -0.087 0.000 0.752 268 E HN 0.540 nan 8.360 nan 0.000 0.447 269 I N 0.171 120.601 120.570 -0.233 0.000 2.151 269 I HA -0.289 3.881 4.170 0.001 0.000 0.243 269 I C 1.963 177.818 176.117 -0.437 0.000 1.080 269 I CA 1.474 62.528 61.300 -0.410 0.000 1.339 269 I CB -0.171 37.431 38.000 -0.663 0.000 1.039 269 I HN 0.041 nan 8.210 nan 0.000 0.409 270 F N -0.715 119.196 119.950 -0.064 0.000 2.582 270 F HA 0.030 4.558 4.527 0.001 0.000 0.290 270 F C 2.405 178.175 175.800 -0.049 0.000 1.115 270 F CA 0.399 58.388 58.000 -0.019 0.000 1.445 270 F CB -0.146 38.892 39.000 0.062 0.000 1.126 270 F HN -0.020 nan 8.300 nan 0.000 0.574 271 Q N -0.510 119.289 119.800 -0.002 0.000 2.392 271 Q HA 0.293 4.633 4.340 0.001 0.000 0.219 271 Q C 1.842 177.721 176.000 -0.202 0.000 0.895 271 Q CA 0.966 56.683 55.803 -0.143 0.000 0.929 271 Q CB 0.487 28.999 28.738 -0.377 0.000 1.077 271 Q HN 0.436 nan 8.270 nan 0.000 0.532 272 G N 0.872 109.534 108.800 -0.231 0.000 2.176 272 G HA2 -0.257 3.703 3.960 0.001 0.000 0.232 272 G HA3 -0.257 3.703 3.960 0.001 0.000 0.232 272 G C -0.136 174.777 174.900 0.022 0.000 0.986 272 G CA 0.449 45.509 45.100 -0.067 0.000 0.643 272 G HN 0.346 nan 8.290 nan 0.000 0.522 273 Y N -1.166 119.160 120.300 0.044 0.000 2.662 273 Y HA 0.856 5.407 4.550 0.001 0.000 0.335 273 Y C 0.094 176.015 175.900 0.035 0.000 1.066 273 Y CA -2.173 55.951 58.100 0.039 0.000 1.116 273 Y CB 0.689 39.178 38.460 0.049 0.000 1.308 273 Y HN 0.063 nan 8.280 nan 0.000 0.502 274 E N 0.439 120.824 120.200 0.308 0.000 2.257 274 E HA 0.478 4.829 4.350 0.001 0.000 0.278 274 E C 0.110 176.863 176.600 0.255 0.000 1.049 274 E CA 0.300 56.817 56.400 0.194 0.000 0.876 274 E CB 0.993 30.779 29.700 0.143 0.000 1.035 274 E HN 0.786 nan 8.360 nan 0.000 0.419 275 A N 4.099 127.027 122.820 0.180 0.000 2.275 275 A HA 0.424 4.745 4.320 0.001 0.000 0.212 275 A C 1.231 178.967 177.584 0.254 0.000 1.201 275 A CA 0.627 52.765 52.037 0.168 0.000 0.843 275 A CB -0.659 18.374 19.000 0.054 0.000 0.873 275 A HN 0.957 nan 8.150 nan 0.000 0.492 276 G N 0.234 109.165 108.800 0.218 0.000 2.539 276 G HA2 -0.123 3.837 3.960 0.001 0.000 0.256 276 G HA3 -0.123 3.837 3.960 0.001 0.000 0.256 276 G C -0.209 174.816 174.900 0.208 0.000 1.233 276 G CA 0.325 45.549 45.100 0.208 0.000 0.936 276 G HN 1.498 nan 8.290 nan 0.000 0.571 277 E N -0.912 119.341 120.200 0.089 0.000 2.416 277 E HA 0.646 4.997 4.350 0.001 0.000 0.280 277 E C -3.169 173.095 176.600 -0.559 0.000 1.055 277 E CA -1.584 54.545 56.400 -0.450 0.000 0.825 277 E CB 2.534 32.120 29.700 -0.189 0.000 1.312 277 E HN 0.540 nan 8.360 nan 0.000 0.452 278 P HA 0.256 nan 4.420 nan 0.000 0.307 278 P C -0.954 176.172 177.300 -0.290 0.000 1.306 278 P CA -0.539 62.362 63.100 -0.332 0.000 0.742 278 P CB 0.547 32.073 31.700 -0.289 0.000 1.349 279 R N -1.110 119.160 120.500 -0.384 0.000 2.574 279 R HA 0.554 4.895 4.340 0.001 0.000 0.288 279 R C -0.204 175.795 176.300 -0.501 0.000 1.004 279 R CA -0.712 55.063 56.100 -0.542 0.000 0.895 279 R CB 1.141 30.866 30.300 -0.958 0.000 1.191 279 R HN 0.624 nan 8.270 nan 0.000 0.444 280 G N 3.948 112.376 108.800 -0.619 0.000 2.272 280 G HA2 0.121 4.082 3.960 0.001 0.000 0.247 280 G HA3 0.121 4.082 3.960 0.001 0.000 0.247 280 G C -1.695 172.785 174.900 -0.700 0.000 1.272 280 G CA -0.827 43.563 45.100 -1.184 0.000 0.921 280 G HN 0.595 nan 8.290 nan 0.000 0.495 281 P HA 0.059 nan 4.420 nan 0.000 0.264 281 P C 0.473 177.397 177.300 -0.627 0.000 1.259 281 P CA -0.070 62.612 63.100 -0.696 0.000 0.841 281 P CB 0.644 32.215 31.700 -0.215 0.000 1.232 282 V N 1.914 121.548 119.914 -0.467 0.000 2.071 282 V HA 0.074 4.194 4.120 0.001 0.000 0.254 282 V C 0.171 176.086 176.094 -0.298 0.000 1.456 282 V CA -0.468 61.682 62.300 -0.249 0.000 1.383 282 V CB -2.219 29.539 31.823 -0.108 0.000 1.433 282 V HN -0.021 nan 8.190 nan 0.000 0.499 283 Y N 3.149 123.405 120.300 -0.073 0.000 2.480 283 Y HA 0.276 4.826 4.550 0.001 0.000 0.338 283 Y C -1.512 174.327 175.900 -0.102 0.000 1.220 283 Y CA -2.283 55.760 58.100 -0.094 0.000 1.430 283 Y CB -0.103 38.312 38.460 -0.074 0.000 1.311 283 Y HN 0.364 nan 8.280 nan 0.000 0.575 284 P HA 0.024 nan 4.420 nan 0.000 0.269 284 P C -0.471 176.829 177.300 -0.000 0.000 1.209 284 P CA -0.238 62.830 63.100 -0.054 0.000 0.776 284 P CB 0.488 32.147 31.700 -0.069 0.000 0.876 285 L N 2.388 123.605 121.223 -0.010 0.000 2.573 285 L HA -0.036 4.304 4.340 0.001 0.000 0.290 285 L C 1.184 178.060 176.870 0.009 0.000 1.247 285 L CA 0.286 55.134 54.840 0.014 0.000 0.876 285 L CB -0.262 41.815 42.059 0.029 0.000 1.123 285 L HN 0.537 nan 8.230 nan 0.000 0.505 286 D N 3.224 123.628 120.400 0.007 0.000 2.411 286 D HA 0.199 4.840 4.640 0.001 0.000 0.251 286 D C -2.082 174.228 176.300 0.015 0.000 1.201 286 D CA -1.996 52.005 54.000 0.001 0.000 0.996 286 D CB 0.251 41.042 40.800 -0.015 0.000 1.101 286 D HN 0.135 nan 8.370 nan 0.000 0.504 287 P HA -0.069 nan 4.420 nan 0.000 0.218 287 P C 0.776 178.099 177.300 0.039 0.000 1.149 287 P CA 1.221 64.333 63.100 0.021 0.000 0.817 287 P CB 0.163 31.870 31.700 0.013 0.000 0.785 288 E N -0.101 120.123 120.200 0.040 0.000 2.106 288 E HA -0.163 4.187 4.350 0.001 0.000 0.192 288 E C 1.896 178.565 176.600 0.114 0.000 0.984 288 E CA 1.070 57.509 56.400 0.065 0.000 0.806 288 E CB -0.578 29.148 29.700 0.044 0.000 0.750 288 E HN 0.407 nan 8.360 nan 0.000 0.458 289 E N 0.566 120.820 120.200 0.090 0.000 2.106 289 E HA -0.139 4.211 4.350 0.001 0.000 0.192 289 E C 1.845 178.561 176.600 0.194 0.000 0.984 289 E CA 0.839 57.318 56.400 0.132 0.000 0.806 289 E CB -0.001 29.733 29.700 0.057 0.000 0.750 289 E HN 0.134 nan 8.360 nan 0.000 0.458 290 K N 0.570 121.038 120.400 0.114 0.000 2.057 290 K HA -0.096 4.224 4.320 0.001 0.000 0.207 290 K C 2.171 178.818 176.600 0.079 0.000 1.049 290 K CA 1.108 57.445 56.287 0.083 0.000 0.931 290 K CB -0.090 32.434 32.500 0.039 0.000 0.714 290 K HN 0.045 nan 8.250 nan 0.000 0.440 291 A N 0.505 123.377 122.820 0.088 0.000 1.898 291 A HA -0.181 4.139 4.320 0.001 0.000 0.216 291 A C 1.920 179.555 177.584 0.085 0.000 1.181 291 A CA 1.154 53.227 52.037 0.060 0.000 0.620 291 A CB -0.841 18.197 19.000 0.062 0.000 0.819 291 A HN 0.598 nan 8.150 nan 0.000 0.442 292 W N 0.380 121.678 121.300 -0.003 0.000 2.354 292 W HA -0.174 4.486 4.660 0.001 0.000 0.315 292 W C 1.731 178.250 176.519 0.000 0.000 1.206 292 W CA 1.846 59.194 57.345 0.006 0.000 1.290 292 W CB -0.331 29.149 29.460 0.033 0.000 1.152 292 W HN 0.284 nan 8.180 nan 0.000 0.489 293 L N 1.710 123.091 121.223 0.263 0.000 2.079 293 L HA -0.143 4.197 4.340 0.001 0.000 0.210 293 L C 2.478 179.235 176.870 -0.188 0.000 1.081 293 L CA 2.006 56.864 54.840 0.031 0.000 0.752 293 L CB -0.933 41.254 42.059 0.214 0.000 0.896 293 L HN -0.014 nan 8.230 nan 0.000 0.433 294 R N -0.590 119.826 120.500 -0.140 0.000 2.081 294 R HA -0.110 4.231 4.340 0.001 0.000 0.235 294 R C 2.210 178.376 176.300 -0.224 0.000 1.131 294 R CA 1.359 57.347 56.100 -0.186 0.000 0.960 294 R CB -0.683 29.532 30.300 -0.142 0.000 0.856 294 R HN 0.524 nan 8.270 nan 0.000 0.436 295 A N 1.091 123.758 122.820 -0.254 0.000 1.968 295 A HA 0.000 4.321 4.320 0.001 0.000 0.217 295 A C 2.325 179.695 177.584 -0.356 0.000 1.169 295 A CA 1.363 53.239 52.037 -0.268 0.000 0.638 295 A CB -0.399 18.452 19.000 -0.248 0.000 0.812 295 A HN 0.379 nan 8.150 nan 0.000 0.446 296 A N -0.020 122.453 122.820 -0.578 0.000 1.930 296 A HA 0.016 4.337 4.320 0.001 0.000 0.217 296 A C 2.134 179.553 177.584 -0.276 0.000 1.175 296 A CA 1.914 53.593 52.037 -0.597 0.000 0.627 296 A CB -0.939 17.401 19.000 -1.101 0.000 0.815 296 A HN 1.140 nan 8.150 nan 0.000 0.443 297 V N -3.464 116.334 119.914 -0.194 0.000 3.541 297 V HA 0.352 4.473 4.120 0.001 0.000 0.267 297 V C 2.188 178.279 176.094 -0.006 0.000 1.213 297 V CA 0.933 63.221 62.300 -0.020 0.000 1.149 297 V CB -0.919 30.964 31.823 0.100 0.000 0.822 297 V HN 0.451 nan 8.190 nan 0.000 0.462 298 A N 1.368 124.133 122.820 -0.091 0.000 1.883 298 A HA -0.236 4.084 4.320 0.001 0.000 0.217 298 A C 2.296 179.870 177.584 -0.016 0.000 1.186 298 A CA 2.453 54.450 52.037 -0.067 0.000 0.624 298 A CB -0.649 18.293 19.000 -0.098 0.000 0.822 298 A HN 0.625 nan 8.150 nan 0.000 0.444 299 K N -0.338 120.046 120.400 -0.028 0.000 2.015 299 K HA -0.188 4.133 4.320 0.001 0.000 0.216 299 K C 2.064 178.682 176.600 0.030 0.000 1.052 299 K CA 1.832 58.116 56.287 -0.005 0.000 0.937 299 K CB -0.426 32.065 32.500 -0.015 0.000 0.719 299 K HN 0.364 nan 8.250 nan 0.000 0.446 300 A N 0.964 123.815 122.820 0.051 0.000 2.015 300 A HA -0.158 4.162 4.320 0.001 0.000 0.219 300 A C 2.020 179.681 177.584 0.128 0.000 1.163 300 A CA 1.593 53.679 52.037 0.082 0.000 0.646 300 A CB -0.457 18.598 19.000 0.091 0.000 0.806 300 A HN 0.435 nan 8.150 nan 0.000 0.448 301 K N 0.574 121.084 120.400 0.183 0.000 2.057 301 K HA -0.135 4.185 4.320 0.001 0.000 0.206 301 K C 2.135 178.830 176.600 0.158 0.000 1.050 301 K CA 1.732 58.193 56.287 0.290 0.000 0.935 301 K CB -0.210 32.434 32.500 0.241 0.000 0.715 301 K HN 0.572 nan 8.250 nan 0.000 0.439 302 S N 0.268 116.019 115.700 0.085 0.000 2.507 302 S HA -0.081 4.390 4.470 0.001 0.000 0.235 302 S C 1.161 175.789 174.600 0.047 0.000 0.988 302 S CA 0.549 58.781 58.200 0.053 0.000 0.944 302 S CB -0.009 63.207 63.200 0.026 0.000 0.762 302 S HN 0.364 nan 8.310 nan 0.000 0.526 303 Q N 0.744 120.575 119.800 0.052 0.000 2.211 303 Q HA 0.412 4.753 4.340 0.001 0.000 0.231 303 Q C -0.257 175.761 176.000 0.030 0.000 0.865 303 Q CA -0.178 55.647 55.803 0.036 0.000 0.997 303 Q CB 0.155 28.914 28.738 0.035 0.000 1.101 303 Q HN 0.559 nan 8.270 nan 0.000 0.468 304 L N 0.000 121.244 121.223 0.036 0.000 2.949 304 L HA 0.000 4.340 4.340 0.001 0.000 0.249 304 L CA 0.000 54.852 54.840 0.019 0.000 0.813 304 L CB 0.000 42.075 42.059 0.027 0.000 0.961 304 L HN 0.000 nan 8.230 nan 0.000 0.502