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 3agb_1_B DATA FIRST_RESID 51 DATA SEQUENCE KFMEFPYVSP TRKQLMVDLM STVENRLQSQ LLPCNLPPDV RNFNNPNGSA DATA SEQUENCE EASLHIRSGD KSSPIDFVIG SWIHCKIPTG VSLNITSISG FLNSSTKAPN DATA SEQUENCE FVVELIQSSS KSLVLILDLP HRKDLVLNPD YLKEYYQDTA LDSHRQSLLK DATA SEQUENCE LPEVNPYVSP SLFVRSAVSP TASMLKIDAE EEDKLEEILR DHVSPAAKEV DATA SEQUENCE LEVWLERCVK EXXXXXVVGE EERMELERRD KSFRRKSIED DLDLQFPRMF DATA SEQUENCE GEEVSSRVVH AIKEAFGV 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 51 K HA 0.000 nan 4.320 nan 0.000 0.191 51 K C 0.000 176.679 176.600 0.132 0.000 0.988 51 K CA 0.000 56.316 56.287 0.049 0.000 0.838 51 K CB 0.000 32.531 32.500 0.052 0.000 1.064 52 F N 1.686 121.585 119.950 -0.085 0.000 1.825 52 F HA -0.047 4.479 4.527 -0.001 0.000 0.455 52 F C -0.254 175.402 175.800 -0.240 0.000 0.900 52 F CA 0.021 57.968 58.000 -0.088 0.000 1.223 52 F CB -0.377 38.516 39.000 -0.178 0.000 1.895 52 F HN 0.243 nan 8.300 nan 0.000 0.341 53 M N 1.843 121.216 119.600 -0.379 0.000 2.706 53 M HA -0.039 4.441 4.480 -0.000 0.000 0.251 53 M C 1.057 177.168 176.300 -0.315 0.000 1.070 53 M CA 1.412 56.482 55.300 -0.384 0.000 1.073 53 M CB -1.242 31.357 32.600 -0.001 0.000 1.449 53 M HN 0.452 nan 8.290 nan 0.000 0.531 54 E N 0.153 120.124 120.200 -0.383 0.000 2.106 54 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 54 E C 0.216 176.622 176.600 -0.323 0.000 0.984 54 E CA 0.213 56.457 56.400 -0.260 0.000 0.806 54 E CB -0.420 29.164 29.700 -0.193 0.000 0.750 54 E HN 0.345 nan 8.360 nan 0.000 0.458 55 F N 0.801 120.373 119.950 -0.630 0.000 2.642 55 F HA -0.185 4.341 4.527 -0.001 0.000 0.200 55 F C -1.503 173.879 175.800 -0.697 0.000 1.041 55 F CA 0.225 57.702 58.000 -0.872 0.000 0.851 55 F CB -0.982 37.705 39.000 -0.522 0.000 0.727 55 F HN 0.211 nan 8.300 nan 0.000 0.848 56 P HA -0.147 nan 4.420 nan 0.000 0.222 56 P C 1.408 178.473 177.300 -0.392 0.000 1.153 56 P CA 2.419 65.257 63.100 -0.436 0.000 0.798 56 P CB -0.197 31.261 31.700 -0.404 0.000 0.796 57 Y N 0.574 120.570 120.300 -0.506 0.000 2.466 57 Y HA 0.412 4.962 4.550 -0.000 0.000 0.272 57 Y C 1.430 177.163 175.900 -0.277 0.000 1.169 57 Y CA -0.074 57.756 58.100 -0.451 0.000 1.285 57 Y CB -0.621 37.430 38.460 -0.683 0.000 1.078 57 Y HN -0.063 nan 8.280 nan 0.000 0.523 58 V N -1.485 118.297 119.914 -0.220 0.000 3.096 58 V HA 0.715 4.835 4.120 -0.000 0.000 0.319 58 V C 0.383 176.404 176.094 -0.122 0.000 1.103 58 V CA -1.077 61.141 62.300 -0.138 0.000 1.016 58 V CB 1.098 32.854 31.823 -0.112 0.000 1.090 58 V HN 0.748 nan 8.190 nan 0.000 0.449 59 S N 1.507 117.150 115.700 -0.094 0.000 2.573 59 S HA 0.273 4.743 4.470 -0.000 0.000 0.277 59 S C -1.072 173.475 174.600 -0.089 0.000 1.346 59 S CA -0.072 58.080 58.200 -0.081 0.000 1.034 59 S CB 0.600 63.763 63.200 -0.061 0.000 0.879 59 S HN 0.822 nan 8.310 nan 0.000 0.528 60 P HA -0.113 nan 4.420 nan 0.000 0.215 60 P C 1.384 178.638 177.300 -0.077 0.000 1.153 60 P CA 1.565 64.622 63.100 -0.072 0.000 0.853 60 P CB -0.614 31.053 31.700 -0.055 0.000 0.788 61 T N 0.054 114.567 114.554 -0.068 0.000 2.708 61 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 61 T C 2.050 176.697 174.700 -0.089 0.000 1.037 61 T CA 1.384 63.445 62.100 -0.066 0.000 1.146 61 T CB -0.537 68.301 68.868 -0.049 0.000 0.865 61 T HN 0.152 nan 8.240 nan 0.000 0.435 62 R N 1.098 121.537 120.500 -0.101 0.000 2.073 62 R HA -0.094 4.246 4.340 -0.000 0.000 0.234 62 R C 2.565 178.725 176.300 -0.234 0.000 1.134 62 R CA 1.351 57.367 56.100 -0.139 0.000 0.952 62 R CB -0.159 30.068 30.300 -0.121 0.000 0.850 62 R HN 0.139 nan 8.270 nan 0.000 0.433 63 K N 0.522 120.784 120.400 -0.230 0.000 2.044 63 K HA -0.266 4.054 4.320 -0.000 0.000 0.210 63 K C 2.025 178.475 176.600 -0.249 0.000 1.049 63 K CA 2.110 58.222 56.287 -0.291 0.000 0.927 63 K CB -0.125 32.291 32.500 -0.140 0.000 0.713 63 K HN 0.159 nan 8.250 nan 0.000 0.443 64 Q N 0.856 120.569 119.800 -0.145 0.000 2.124 64 Q HA -0.126 4.213 4.340 -0.000 0.000 0.202 64 Q C 2.069 178.008 176.000 -0.102 0.000 0.977 64 Q CA 1.297 57.043 55.803 -0.095 0.000 0.850 64 Q CB -0.328 28.372 28.738 -0.062 0.000 0.901 64 Q HN 0.324 nan 8.270 nan 0.000 0.429 65 L N -0.656 120.492 121.223 -0.124 0.000 2.017 65 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 65 L C 1.843 178.639 176.870 -0.124 0.000 1.073 65 L CA 1.783 56.563 54.840 -0.100 0.000 0.745 65 L CB -0.495 41.512 42.059 -0.088 0.000 0.894 65 L HN 0.278 nan 8.230 nan 0.000 0.432 66 M N -1.312 118.120 119.600 -0.280 0.000 2.159 66 M HA -0.113 4.366 4.480 -0.000 0.000 0.263 66 M C 2.275 178.491 176.300 -0.141 0.000 1.063 66 M CA 1.291 56.372 55.300 -0.365 0.000 1.110 66 M CB -1.344 30.585 32.600 -1.119 0.000 1.374 66 M HN 0.176 nan 8.290 nan 0.000 0.411 67 V N 0.689 120.532 119.914 -0.118 0.000 2.323 67 V HA -0.234 3.885 4.120 -0.000 0.000 0.244 67 V C 2.002 178.139 176.094 0.071 0.000 1.041 67 V CA 1.701 64.043 62.300 0.071 0.000 1.025 67 V CB -0.725 31.135 31.823 0.062 0.000 0.656 67 V HN 0.312 nan 8.190 nan 0.000 0.451 68 D N 0.258 120.671 120.400 0.022 0.000 2.106 68 D HA -0.185 4.455 4.640 -0.000 0.000 0.191 68 D C 2.031 178.362 176.300 0.051 0.000 0.997 68 D CA 1.275 55.292 54.000 0.029 0.000 0.834 68 D CB -0.334 40.470 40.800 0.006 0.000 0.956 68 D HN 0.203 nan 8.370 nan 0.000 0.448 69 L N 0.191 121.447 121.223 0.056 0.000 2.027 69 L HA -0.091 4.248 4.340 -0.000 0.000 0.206 69 L C 2.314 179.253 176.870 0.115 0.000 1.074 69 L CA 1.197 56.082 54.840 0.076 0.000 0.745 69 L CB -0.966 41.152 42.059 0.099 0.000 0.898 69 L HN 0.052 nan 8.230 nan 0.000 0.433 70 M N -1.107 118.606 119.600 0.189 0.000 2.175 70 M HA -0.130 4.350 4.480 -0.000 0.000 0.264 70 M C 2.363 178.781 176.300 0.197 0.000 1.063 70 M CA 1.511 56.968 55.300 0.261 0.000 1.119 70 M CB -0.480 32.385 32.600 0.441 0.000 1.377 70 M HN 0.130 nan 8.290 nan 0.000 0.415 71 S N -0.371 115.422 115.700 0.155 0.000 2.356 71 S HA -0.132 4.338 4.470 -0.000 0.000 0.223 71 S C 1.826 176.478 174.600 0.087 0.000 1.032 71 S CA 1.855 60.124 58.200 0.115 0.000 1.005 71 S CB -0.748 62.506 63.200 0.089 0.000 0.867 71 S HN 0.606 nan 8.310 nan 0.000 0.449 72 T N 2.196 116.791 114.554 0.069 0.000 2.720 72 T HA -0.075 4.275 4.350 -0.000 0.000 0.268 72 T C 1.941 176.670 174.700 0.048 0.000 1.037 72 T CA 1.292 63.418 62.100 0.044 0.000 1.144 72 T CB -0.495 68.387 68.868 0.024 0.000 0.864 72 T HN 0.176 nan 8.240 nan 0.000 0.444 73 V N 1.481 121.435 119.914 0.067 0.000 2.261 73 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 73 V C 2.538 178.691 176.094 0.098 0.000 1.047 73 V CA 1.720 64.073 62.300 0.088 0.000 1.015 73 V CB -0.566 31.321 31.823 0.107 0.000 0.642 73 V HN 0.537 nan 8.190 nan 0.000 0.446 74 E N 0.103 120.373 120.200 0.117 0.000 2.072 74 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 74 E C 2.132 178.779 176.600 0.079 0.000 0.985 74 E CA 1.263 57.732 56.400 0.115 0.000 0.801 74 E CB -0.220 29.571 29.700 0.153 0.000 0.750 74 E HN 0.568 nan 8.360 nan 0.000 0.452 75 N N 0.810 119.550 118.700 0.066 0.000 2.058 75 N HA -0.120 4.620 4.740 -0.000 0.000 0.191 75 N C 1.696 177.222 175.510 0.027 0.000 1.037 75 N CA 0.977 54.054 53.050 0.044 0.000 0.848 75 N CB -0.175 38.335 38.487 0.039 0.000 1.021 75 N HN 0.117 nan 8.380 nan 0.000 0.422 76 R N 0.508 121.020 120.500 0.019 0.000 2.189 76 R HA 0.103 4.442 4.340 -0.000 0.000 0.218 76 R C 1.378 177.669 176.300 -0.016 0.000 1.074 76 R CA 0.495 56.592 56.100 -0.005 0.000 0.991 76 R CB -0.175 30.114 30.300 -0.018 0.000 0.883 76 R HN 0.319 nan 8.270 nan 0.000 0.457 77 L N 0.494 121.719 121.223 0.004 0.000 2.808 77 L HA 0.145 4.484 4.340 -0.000 0.000 0.246 77 L C 1.810 178.689 176.870 0.015 0.000 1.153 77 L CA -0.205 54.634 54.840 -0.002 0.000 0.956 77 L CB 0.113 42.178 42.059 0.009 0.000 1.270 77 L HN -0.110 nan 8.230 nan 0.000 0.528 78 Q N 1.070 120.884 119.800 0.024 0.000 2.096 78 Q HA -0.219 4.120 4.340 -0.000 0.000 0.208 78 Q C 2.317 178.329 176.000 0.020 0.000 0.993 78 Q CA 2.264 58.085 55.803 0.030 0.000 0.862 78 Q CB -0.342 28.415 28.738 0.031 0.000 0.915 78 Q HN 0.596 nan 8.270 nan 0.000 0.416 79 S N -0.328 115.378 115.700 0.009 0.000 2.660 79 S HA -0.068 4.402 4.470 -0.000 0.000 0.228 79 S C 1.114 175.714 174.600 0.001 0.000 0.966 79 S CA 0.670 58.872 58.200 0.004 0.000 0.940 79 S CB -0.082 63.117 63.200 -0.003 0.000 0.773 79 S HN 0.507 nan 8.310 nan 0.000 0.535 80 Q N -0.654 119.147 119.800 0.003 0.000 2.081 80 Q HA 0.408 4.748 4.340 -0.000 0.000 0.220 80 Q C -1.012 174.997 176.000 0.016 0.000 0.775 80 Q CA -0.503 55.301 55.803 0.001 0.000 0.983 80 Q CB 0.210 28.938 28.738 -0.016 0.000 1.188 80 Q HN 0.326 nan 8.270 nan 0.000 0.458 81 L N 2.192 123.430 121.223 0.024 0.000 2.280 81 L HA 0.365 4.705 4.340 -0.000 0.000 0.287 81 L C -0.457 176.430 176.870 0.029 0.000 1.023 81 L CA -0.754 54.107 54.840 0.034 0.000 0.819 81 L CB 1.261 43.348 42.059 0.047 0.000 1.212 81 L HN 0.112 nan 8.230 nan 0.000 0.420 82 L N 6.205 127.442 121.223 0.023 0.000 2.499 82 L HA 0.192 4.532 4.340 -0.000 0.000 0.281 82 L C -1.816 175.062 176.870 0.014 0.000 1.234 82 L CA -0.716 54.133 54.840 0.016 0.000 0.839 82 L CB -0.441 41.624 42.059 0.010 0.000 1.104 82 L HN 0.462 nan 8.230 nan 0.000 0.500 83 P HA 0.033 nan 4.420 nan 0.000 0.271 83 P C -0.685 176.616 177.300 0.002 0.000 1.218 83 P CA -0.677 62.438 63.100 0.024 0.000 0.780 83 P CB 0.449 32.168 31.700 0.031 0.000 0.901 84 C N 3.483 122.783 119.300 0.001 0.000 2.590 84 C HA 0.037 4.497 4.460 -0.000 0.000 0.411 84 C C 1.238 176.222 174.990 -0.010 0.000 1.420 84 C CA 0.321 59.316 59.018 -0.039 0.000 1.643 84 C CB -1.888 25.843 27.740 -0.015 0.000 2.528 84 C HN 0.455 nan 8.230 nan 0.000 0.606 85 N N 3.936 122.618 118.700 -0.030 0.000 2.200 85 N HA 0.203 4.943 4.740 -0.000 0.000 0.224 85 N C -0.295 175.202 175.510 -0.020 0.000 1.179 85 N CA 0.005 53.044 53.050 -0.018 0.000 0.877 85 N CB 0.185 38.658 38.487 -0.023 0.000 1.072 85 N HN 0.666 nan 8.380 nan 0.000 0.519 86 L N 2.021 123.231 121.223 -0.023 0.000 2.426 86 L HA 0.227 4.566 4.340 -0.000 0.000 0.271 86 L C -1.856 175.013 176.870 -0.002 0.000 1.169 86 L CA -1.324 53.505 54.840 -0.018 0.000 0.836 86 L CB -0.001 42.048 42.059 -0.016 0.000 1.112 86 L HN -0.192 nan 8.230 nan 0.000 0.465 87 P HA -0.013 nan 4.420 nan 0.000 0.265 87 P C -1.925 175.381 177.300 0.010 0.000 1.187 87 P CA -0.935 62.164 63.100 -0.003 0.000 0.766 87 P CB 0.011 31.702 31.700 -0.015 0.000 0.820 88 P HA -0.211 nan 4.420 nan 0.000 0.218 88 P C 0.664 177.984 177.300 0.033 0.000 1.146 88 P CA 1.556 64.672 63.100 0.027 0.000 0.813 88 P CB -0.164 31.550 31.700 0.023 0.000 0.778 89 D N -0.920 119.491 120.400 0.018 0.000 2.324 89 D HA -0.004 4.635 4.640 -0.000 0.000 0.235 89 D C 1.209 177.516 176.300 0.011 0.000 1.095 89 D CA 0.008 54.019 54.000 0.018 0.000 0.871 89 D CB -0.476 40.318 40.800 -0.009 0.000 0.906 89 D HN 0.077 nan 8.370 nan 0.000 0.522 90 V N -0.493 119.440 119.914 0.032 0.000 3.431 90 V HA 0.161 4.280 4.120 -0.000 0.000 0.255 90 V C 2.220 178.425 176.094 0.186 0.000 1.403 90 V CA -0.026 62.283 62.300 0.015 0.000 1.101 90 V CB 0.155 31.937 31.823 -0.067 0.000 0.891 90 V HN 0.013 nan 8.190 nan 0.000 0.446 91 R N 0.933 121.501 120.500 0.114 0.000 2.115 91 R HA 0.112 4.452 4.340 -0.000 0.000 0.226 91 R C 0.345 176.654 176.300 0.016 0.000 1.100 91 R CA 0.868 57.015 56.100 0.078 0.000 0.980 91 R CB 0.121 30.459 30.300 0.063 0.000 0.875 91 R HN 0.380 nan 8.270 nan 0.000 0.445 92 N N -0.145 118.574 118.700 0.032 0.000 2.519 92 N HA 0.195 4.935 4.740 -0.000 0.000 0.291 92 N C -1.573 173.924 175.510 -0.022 0.000 1.107 92 N CA -0.340 52.633 53.050 -0.128 0.000 0.904 92 N CB 1.961 40.411 38.487 -0.061 0.000 1.500 92 N HN -0.083 nan 8.380 nan 0.000 0.510 93 F N 0.323 120.148 119.950 -0.208 0.000 2.685 93 F HA 0.699 5.226 4.527 -0.001 0.000 0.315 93 F C -0.933 174.779 175.800 -0.147 0.000 1.126 93 F CA -1.048 56.834 58.000 -0.196 0.000 0.950 93 F CB 1.358 40.185 39.000 -0.289 0.000 1.360 93 F HN 0.407 nan 8.300 nan 0.000 0.469 94 N N -0.819 117.985 118.700 0.175 0.000 2.961 94 N HA 0.247 4.986 4.740 -0.000 0.000 0.245 94 N C -2.304 173.382 175.510 0.292 0.000 1.404 94 N CA -1.051 52.142 53.050 0.238 0.000 0.880 94 N CB 1.056 39.625 38.487 0.135 0.000 1.461 94 N HN 0.776 nan 8.380 nan 0.000 0.510 95 N N 0.317 119.198 118.700 0.300 0.000 2.497 95 N HA 0.220 4.960 4.740 -0.000 0.000 0.268 95 N C -1.558 174.011 175.510 0.098 0.000 1.171 95 N CA -1.418 51.736 53.050 0.174 0.000 0.948 95 N CB 0.725 39.252 38.487 0.067 0.000 1.069 95 N HN 0.446 nan 8.380 nan 0.000 0.460 96 P HA -0.214 nan 4.420 nan 0.000 0.220 96 P C 0.715 178.036 177.300 0.035 0.000 1.155 96 P CA 1.659 64.788 63.100 0.048 0.000 0.880 96 P CB -0.021 31.701 31.700 0.036 0.000 0.790 97 N N -2.037 116.679 118.700 0.026 0.000 2.515 97 N HA -0.018 4.722 4.740 -0.000 0.000 0.185 97 N C 1.151 176.669 175.510 0.012 0.000 1.109 97 N CA 0.899 53.958 53.050 0.014 0.000 0.903 97 N CB -0.419 38.070 38.487 0.002 0.000 0.969 97 N HN 0.178 nan 8.380 nan 0.000 0.450 98 G N 0.975 109.788 108.800 0.022 0.000 2.143 98 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.249 98 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.249 98 G C 0.927 175.824 174.900 -0.005 0.000 0.981 98 G CA 0.587 45.701 45.100 0.024 0.000 0.665 98 G HN 0.610 nan 8.290 nan 0.000 0.528 99 S N -1.146 114.531 115.700 -0.038 0.000 2.436 99 S HA 0.622 5.092 4.470 -0.000 0.000 0.228 99 S C 1.117 175.613 174.600 -0.173 0.000 1.014 99 S CA 1.493 59.636 58.200 -0.095 0.000 0.950 99 S CB 0.336 63.475 63.200 -0.102 0.000 0.784 99 S HN 2.062 nan 8.310 nan 0.000 0.504 100 A N 0.238 122.966 122.820 -0.153 0.000 2.486 100 A HA 0.769 5.089 4.320 -0.000 0.000 0.300 100 A C -0.917 176.720 177.584 0.088 0.000 1.048 100 A CA -0.658 51.251 52.037 -0.214 0.000 0.696 100 A CB 1.616 20.208 19.000 -0.680 0.000 1.278 100 A HN 0.356 nan 8.150 nan 0.000 0.405 101 E N 0.785 121.098 120.200 0.187 0.000 2.293 101 E HA 0.733 5.083 4.350 -0.000 0.000 0.270 101 E C -0.870 175.795 176.600 0.108 0.000 0.879 101 E CA -0.612 55.925 56.400 0.228 0.000 0.756 101 E CB 2.067 31.957 29.700 0.317 0.000 1.208 101 E HN 1.231 nan 8.360 nan 0.000 0.428 102 A N 2.108 124.613 122.820 -0.525 0.000 2.594 102 A HA 0.755 5.074 4.320 -0.000 0.000 0.291 102 A C -1.257 175.370 177.584 -1.596 0.000 1.105 102 A CA -0.390 50.981 52.037 -1.111 0.000 0.694 102 A CB 1.946 20.268 19.000 -1.129 0.000 1.291 102 A HN 0.560 nan 8.150 nan 0.000 0.410 103 S N 0.064 114.781 115.700 -1.639 0.000 2.540 103 S HA 0.762 5.231 4.470 -0.000 0.000 0.275 103 S C -1.647 172.694 174.600 -0.431 0.000 1.123 103 S CA -0.515 57.075 58.200 -1.017 0.000 0.907 103 S CB 1.485 64.136 63.200 -0.915 0.000 1.081 103 S HN 1.711 nan 8.310 nan 0.000 0.476 104 L N 2.679 123.809 121.223 -0.155 0.000 2.410 104 L HA 0.718 5.058 4.340 -0.000 0.000 0.270 104 L C -1.559 175.270 176.870 -0.069 0.000 0.983 104 L CA -0.143 54.675 54.840 -0.037 0.000 0.822 104 L CB 2.089 44.221 42.059 0.120 0.000 1.285 104 L HN 1.069 nan 8.230 nan 0.000 0.409 105 H N 4.797 123.656 119.070 -0.352 0.000 3.078 105 H HA 0.657 5.212 4.556 -0.001 0.000 0.319 105 H C -1.612 173.602 175.328 -0.189 0.000 0.995 105 H CA -0.385 55.437 56.048 -0.376 0.000 1.417 105 H CB 0.893 30.152 29.762 -0.839 0.000 1.598 105 H HN 0.532 nan 8.280 nan 0.000 0.515 106 I N 5.617 125.963 120.570 -0.373 0.000 2.439 106 I HA 0.387 4.557 4.170 -0.000 0.000 0.283 106 I C -0.463 175.497 176.117 -0.261 0.000 1.023 106 I CA -0.833 60.328 61.300 -0.231 0.000 1.100 106 I CB 1.208 39.128 38.000 -0.135 0.000 1.238 106 I HN 0.342 nan 8.210 nan 0.000 0.445 107 R N 3.989 124.379 120.500 -0.184 0.000 2.229 107 R HA 0.384 4.724 4.340 -0.000 0.000 0.332 107 R C -0.210 176.113 176.300 0.038 0.000 0.989 107 R CA -0.467 55.578 56.100 -0.092 0.000 0.842 107 R CB 1.808 32.069 30.300 -0.064 0.000 1.119 107 R HN 0.562 nan 8.270 nan 0.000 0.456 108 S N 1.202 116.917 115.700 0.024 0.000 2.585 108 S HA 0.419 4.888 4.470 -0.000 0.000 0.273 108 S C 0.407 175.051 174.600 0.074 0.000 1.339 108 S CA -0.338 57.907 58.200 0.074 0.000 1.028 108 S CB 0.883 64.095 63.200 0.020 0.000 0.906 108 S HN 0.696 nan 8.310 nan 0.000 0.528 109 G N 2.019 110.876 108.800 0.094 0.000 2.425 109 G HA2 0.371 4.331 3.960 -0.000 0.000 0.302 109 G HA3 0.371 4.331 3.960 -0.000 0.000 0.302 109 G C -0.771 174.154 174.900 0.041 0.000 1.159 109 G CA -0.658 44.480 45.100 0.063 0.000 0.865 109 G HN 0.786 nan 8.290 nan 0.000 0.515 110 D N -0.250 120.165 120.400 0.026 0.000 2.399 110 D HA 0.210 4.850 4.640 -0.000 0.000 0.241 110 D C 1.167 177.478 176.300 0.017 0.000 1.133 110 D CA -0.187 53.824 54.000 0.018 0.000 0.890 110 D CB 0.730 41.536 40.800 0.011 0.000 1.201 110 D HN 0.471 nan 8.370 nan 0.000 0.432 111 K N 1.134 121.543 120.400 0.016 0.000 2.156 111 K HA 0.142 4.461 4.320 -0.000 0.000 0.242 111 K C 0.334 176.939 176.600 0.008 0.000 1.033 111 K CA -0.182 56.114 56.287 0.014 0.000 0.878 111 K CB 0.344 32.852 32.500 0.013 0.000 1.057 111 K HN 0.474 nan 8.250 nan 0.000 0.505 112 S N -2.178 113.526 115.700 0.007 0.000 2.868 112 S HA -0.247 4.223 4.470 -0.000 0.000 0.270 112 S C 0.288 174.885 174.600 -0.004 0.000 1.300 112 S CA 1.496 59.697 58.200 0.002 0.000 1.362 112 S CB -1.998 61.202 63.200 0.001 0.000 1.685 112 S HN 0.953 nan 8.310 nan 0.000 0.682 113 S N 1.290 116.988 115.700 -0.003 0.000 2.664 113 S HA 0.702 5.172 4.470 -0.000 0.000 0.304 113 S C -2.075 172.517 174.600 -0.013 0.000 1.099 113 S CA -1.199 56.993 58.200 -0.013 0.000 1.003 113 S CB 2.097 65.291 63.200 -0.011 0.000 1.092 113 S HN 0.011 nan 8.310 nan 0.000 0.525 114 P HA 0.290 nan 4.420 nan 0.000 0.251 114 P C -0.154 177.134 177.300 -0.019 0.000 1.223 114 P CA 0.164 63.243 63.100 -0.034 0.000 0.796 114 P CB -0.139 31.515 31.700 -0.076 0.000 1.068 115 I N 0.853 121.419 120.570 -0.008 0.000 2.342 115 I HA 0.137 4.307 4.170 -0.000 0.000 0.291 115 I C 1.625 177.777 176.117 0.058 0.000 1.010 115 I CA -0.237 61.082 61.300 0.032 0.000 1.308 115 I CB 0.896 38.921 38.000 0.042 0.000 1.400 115 I HN -0.249 nan 8.210 nan 0.000 0.488 116 D N 5.982 126.418 120.400 0.061 0.000 2.107 116 D HA -0.013 4.627 4.640 -0.000 0.000 0.204 116 D C -0.047 176.382 176.300 0.215 0.000 0.978 116 D CA 1.651 55.714 54.000 0.106 0.000 0.852 116 D CB 0.396 41.234 40.800 0.063 0.000 1.008 116 D HN 0.353 nan 8.370 nan 0.000 0.458 117 F N -2.277 117.705 119.950 0.052 0.000 2.773 117 F HA 0.556 5.082 4.527 -0.001 0.000 0.314 117 F C -1.566 174.308 175.800 0.124 0.000 1.160 117 F CA -1.315 56.697 58.000 0.019 0.000 0.920 117 F CB 1.162 40.092 39.000 -0.116 0.000 1.323 117 F HN -0.298 nan 8.300 nan 0.000 0.457 118 V N 2.566 122.655 119.914 0.292 0.000 2.540 118 V HA 0.564 4.684 4.120 -0.000 0.000 0.302 118 V C -0.876 175.397 176.094 0.299 0.000 1.035 118 V CA -0.736 61.706 62.300 0.236 0.000 0.873 118 V CB 1.875 33.804 31.823 0.176 0.000 0.992 118 V HN 0.846 nan 8.190 nan 0.000 0.428 119 I N 3.203 123.979 120.570 0.343 0.000 2.418 119 I HA 0.819 4.988 4.170 -0.000 0.000 0.287 119 I C 0.242 176.504 176.117 0.242 0.000 1.008 119 I CA -0.143 61.338 61.300 0.302 0.000 1.104 119 I CB 1.431 39.718 38.000 0.478 0.000 1.264 119 I HN 0.743 nan 8.210 nan 0.000 0.438 120 G N 4.717 113.573 108.800 0.094 0.000 2.415 120 G HA2 0.654 4.614 3.960 -0.000 0.000 0.327 120 G HA3 0.654 4.614 3.960 -0.000 0.000 0.327 120 G C -1.207 173.732 174.900 0.065 0.000 1.182 120 G CA -0.381 44.798 45.100 0.131 0.000 0.924 120 G HN 0.690 nan 8.290 nan 0.000 0.470 121 S N 1.079 117.078 115.700 0.498 0.000 2.556 121 S HA 0.820 5.290 4.470 -0.000 0.000 0.271 121 S C -1.071 173.969 174.600 0.734 0.000 1.135 121 S CA -1.013 57.506 58.200 0.532 0.000 0.858 121 S CB 1.810 65.197 63.200 0.311 0.000 1.114 121 S HN 1.163 nan 8.310 nan 0.000 0.468 122 W N 0.858 122.435 121.300 0.462 0.000 2.915 122 W HA 0.808 5.468 4.660 -0.001 0.000 0.337 122 W C -2.264 174.376 176.519 0.202 0.000 1.102 122 W CA -1.346 56.183 57.345 0.306 0.000 1.224 122 W CB 0.589 30.195 29.460 0.244 0.000 1.416 122 W HN 0.613 nan 8.180 nan 0.000 0.503 123 I N 2.710 123.606 120.570 0.544 0.000 2.498 123 I HA 0.218 4.388 4.170 -0.000 0.000 0.290 123 I C -1.045 175.380 176.117 0.513 0.000 1.032 123 I CA -0.750 60.805 61.300 0.424 0.000 1.073 123 I CB 2.293 40.508 38.000 0.357 0.000 1.251 123 I HN 0.505 nan 8.210 nan 0.000 0.426 124 H N 5.599 124.893 119.070 0.373 0.000 2.609 124 H HA 0.587 5.143 4.556 -0.001 0.000 0.344 124 H C -1.676 173.722 175.328 0.116 0.000 1.040 124 H CA -0.844 55.347 56.048 0.238 0.000 1.216 124 H CB 1.724 31.637 29.762 0.252 0.000 1.529 124 H HN 0.681 nan 8.280 nan 0.000 0.519 125 C N 5.445 124.550 119.300 -0.324 0.000 2.571 125 C HA 0.737 5.196 4.460 -0.000 0.000 0.343 125 C C -0.540 174.257 174.990 -0.321 0.000 1.082 125 C CA -0.224 58.580 59.018 -0.357 0.000 1.339 125 C CB -1.125 26.482 27.740 -0.221 0.000 1.893 125 C HN 1.068 nan 8.230 nan 0.000 0.445 126 K N 5.904 126.083 120.400 -0.368 0.000 2.262 126 K HA 0.533 4.852 4.320 -0.000 0.000 0.288 126 K C -0.263 176.267 176.600 -0.116 0.000 1.090 126 K CA -0.001 56.180 56.287 -0.177 0.000 0.918 126 K CB -0.050 32.376 32.500 -0.122 0.000 1.139 126 K HN 0.819 nan 8.250 nan 0.000 0.462 127 I N 4.601 125.125 120.570 -0.076 0.000 2.618 127 I HA 0.043 4.213 4.170 -0.000 0.000 0.284 127 I C -0.913 175.181 176.117 -0.038 0.000 1.146 127 I CA -1.532 59.736 61.300 -0.054 0.000 1.425 127 I CB 1.500 39.481 38.000 -0.032 0.000 1.383 127 I HN 0.552 nan 8.210 nan 0.000 0.562 128 P HA -0.254 nan 4.420 nan 0.000 0.219 128 P C 1.387 178.678 177.300 -0.014 0.000 1.149 128 P CA 1.555 64.640 63.100 -0.024 0.000 0.835 128 P CB -0.281 31.406 31.700 -0.021 0.000 0.778 129 T N -2.089 112.459 114.554 -0.011 0.000 2.699 129 T HA -0.037 4.312 4.350 -0.000 0.000 0.268 129 T C 1.737 176.436 174.700 -0.001 0.000 1.036 129 T CA 2.072 64.169 62.100 -0.004 0.000 1.147 129 T CB -0.784 68.083 68.868 -0.002 0.000 0.862 129 T HN 0.398 nan 8.240 nan 0.000 0.446 130 G N -0.176 108.623 108.800 -0.002 0.000 2.336 130 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.194 130 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.194 130 G C 0.119 175.027 174.900 0.013 0.000 0.999 130 G CA -0.196 44.907 45.100 0.005 0.000 0.669 130 G HN 0.539 nan 8.290 nan 0.000 0.482 131 V N 2.885 122.806 119.914 0.011 0.000 2.530 131 V HA 0.560 4.680 4.120 -0.000 0.000 0.282 131 V C 0.859 176.968 176.094 0.024 0.000 1.048 131 V CA 0.220 62.532 62.300 0.020 0.000 0.997 131 V CB 1.339 33.172 31.823 0.016 0.000 0.987 131 V HN 0.895 nan 8.190 nan 0.000 0.477 132 S N 5.550 121.284 115.700 0.055 0.000 2.457 132 S HA 0.647 5.117 4.470 -0.000 0.000 0.289 132 S C -0.770 173.885 174.600 0.091 0.000 1.163 132 S CA -0.715 57.536 58.200 0.085 0.000 1.078 132 S CB 1.427 64.774 63.200 0.246 0.000 0.987 132 S HN 0.586 nan 8.310 nan 0.000 0.482 133 L N 3.219 124.482 121.223 0.066 0.000 2.265 133 L HA 0.518 4.858 4.340 -0.000 0.000 0.288 133 L C -1.003 175.958 176.870 0.151 0.000 1.058 133 L CA -0.077 54.812 54.840 0.082 0.000 0.809 133 L CB 0.128 42.216 42.059 0.049 0.000 1.179 133 L HN 0.802 nan 8.230 nan 0.000 0.429 134 N N 5.881 124.672 118.700 0.152 0.000 2.483 134 N HA 0.545 5.285 4.740 -0.000 0.000 0.267 134 N C -1.229 174.383 175.510 0.169 0.000 0.998 134 N CA -0.305 52.859 53.050 0.190 0.000 0.918 134 N CB 1.378 39.949 38.487 0.140 0.000 1.215 134 N HN 0.504 nan 8.380 nan 0.000 0.500 135 I N 1.618 122.325 120.570 0.230 0.000 2.378 135 I HA 0.407 4.577 4.170 -0.000 0.000 0.291 135 I C -0.078 176.222 176.117 0.304 0.000 0.992 135 I CA -0.669 60.765 61.300 0.223 0.000 1.154 135 I CB 1.652 39.788 38.000 0.227 0.000 1.315 135 I HN 0.431 nan 8.210 nan 0.000 0.448 136 T N 1.854 116.560 114.554 0.254 0.000 2.861 136 T HA 0.771 5.120 4.350 -0.000 0.000 0.287 136 T C -0.498 174.363 174.700 0.267 0.000 1.003 136 T CA -0.739 61.559 62.100 0.329 0.000 0.977 136 T CB 1.740 70.739 68.868 0.219 0.000 0.996 136 T HN 0.648 nan 8.240 nan 0.000 0.448 137 S N 2.291 118.206 115.700 0.358 0.000 2.537 137 S HA 0.759 5.228 4.470 -0.000 0.000 0.270 137 S C -1.298 173.509 174.600 0.345 0.000 1.142 137 S CA -1.031 57.337 58.200 0.280 0.000 0.870 137 S CB 1.195 64.540 63.200 0.242 0.000 1.112 137 S HN 0.850 nan 8.310 nan 0.000 0.466 138 I N 2.060 122.791 120.570 0.268 0.000 2.466 138 I HA 0.510 4.680 4.170 -0.000 0.000 0.289 138 I C -0.643 175.604 176.117 0.216 0.000 1.026 138 I CA -0.510 60.974 61.300 0.307 0.000 1.078 138 I CB 2.314 40.535 38.000 0.369 0.000 1.249 138 I HN 0.680 nan 8.210 nan 0.000 0.429 139 S N 3.331 119.154 115.700 0.206 0.000 2.526 139 S HA 0.745 5.215 4.470 -0.000 0.000 0.293 139 S C -0.141 174.437 174.600 -0.037 0.000 1.092 139 S CA -0.750 57.468 58.200 0.029 0.000 0.980 139 S CB 2.135 65.407 63.200 0.120 0.000 1.048 139 S HN 0.809 nan 8.310 nan 0.000 0.483 140 G N 1.462 110.039 108.800 -0.372 0.000 2.487 140 G HA2 0.674 4.634 3.960 -0.000 0.000 0.314 140 G HA3 0.674 4.634 3.960 -0.000 0.000 0.314 140 G C -1.244 173.347 174.900 -0.515 0.000 1.267 140 G CA -0.499 44.349 45.100 -0.419 0.000 0.937 140 G HN 0.496 nan 8.290 nan 0.000 0.481 141 F N 1.694 121.426 119.950 -0.364 0.000 2.458 141 F HA 0.497 5.023 4.527 -0.001 0.000 0.336 141 F C 0.460 176.156 175.800 -0.173 0.000 1.114 141 F CA -0.806 56.948 58.000 -0.409 0.000 0.987 141 F CB 2.040 40.445 39.000 -0.992 0.000 1.130 141 F HN 0.058 nan 8.300 nan 0.000 0.458 142 L N 3.087 124.371 121.223 0.103 0.000 2.360 142 L HA 0.423 4.763 4.340 -0.000 0.000 0.271 142 L C -0.106 176.804 176.870 0.067 0.000 1.057 142 L CA -0.988 53.905 54.840 0.088 0.000 0.803 142 L CB 1.374 43.482 42.059 0.082 0.000 1.207 142 L HN 0.668 nan 8.230 nan 0.000 0.445 143 N N -0.947 117.784 118.700 0.052 0.000 2.418 143 N HA 0.085 4.825 4.740 -0.000 0.000 0.283 143 N C 0.548 176.088 175.510 0.049 0.000 1.267 143 N CA -0.349 52.734 53.050 0.056 0.000 0.975 143 N CB 0.402 38.921 38.487 0.053 0.000 1.167 143 N HN 0.511 nan 8.380 nan 0.000 0.581 144 S N -2.351 113.378 115.700 0.049 0.000 2.607 144 S HA -0.058 4.411 4.470 -0.000 0.000 0.224 144 S C 1.220 175.843 174.600 0.039 0.000 0.969 144 S CA 0.253 58.480 58.200 0.046 0.000 0.927 144 S CB -1.105 62.122 63.200 0.045 0.000 0.772 144 S HN 0.670 nan 8.310 nan 0.000 0.533 145 S N 0.268 115.987 115.700 0.033 0.000 2.527 145 S HA 0.124 4.593 4.470 -0.000 0.000 0.222 145 S C 0.660 175.276 174.600 0.027 0.000 0.985 145 S CA 0.345 58.561 58.200 0.026 0.000 0.921 145 S CB -0.242 62.969 63.200 0.018 0.000 0.772 145 S HN 0.530 nan 8.310 nan 0.000 0.529 146 T N 0.694 115.267 114.554 0.031 0.000 2.903 146 T HA 0.480 4.829 4.350 -0.000 0.000 0.299 146 T C 0.264 174.999 174.700 0.059 0.000 1.093 146 T CA -0.763 61.359 62.100 0.037 0.000 1.002 146 T CB 1.830 70.703 68.868 0.007 0.000 1.127 146 T HN 0.326 nan 8.240 nan 0.000 0.488 147 K N 1.867 122.325 120.400 0.098 0.000 2.352 147 K HA 0.553 4.872 4.320 -0.000 0.000 0.194 147 K C 0.941 177.643 176.600 0.170 0.000 1.038 147 K CA -0.134 56.252 56.287 0.165 0.000 1.023 147 K CB 0.141 32.800 32.500 0.266 0.000 0.840 147 K HN 0.523 nan 8.250 nan 0.000 0.519 148 A N 3.019 125.828 122.820 -0.019 0.000 2.507 148 A HA 0.205 4.524 4.320 -0.000 0.000 0.235 148 A C -2.306 175.158 177.584 -0.200 0.000 1.070 148 A CA -1.003 50.809 52.037 -0.375 0.000 0.768 148 A CB -0.281 18.538 19.000 -0.301 0.000 1.011 148 A HN 0.154 nan 8.150 nan 0.000 0.502 149 P HA 0.100 nan 4.420 nan 0.000 0.269 149 P C -0.223 177.160 177.300 0.139 0.000 1.215 149 P CA -0.333 62.754 63.100 -0.022 0.000 0.780 149 P CB 0.476 32.146 31.700 -0.050 0.000 0.898 150 N N 0.819 119.522 118.700 0.005 0.000 2.322 150 N HA 0.364 5.104 4.740 -0.000 0.000 0.270 150 N C -0.762 174.544 175.510 -0.340 0.000 1.286 150 N CA 0.079 53.045 53.050 -0.139 0.000 0.948 150 N CB -0.036 38.186 38.487 -0.442 0.000 1.164 150 N HN 0.379 nan 8.380 nan 0.000 0.551 151 F N -0.332 119.061 119.950 -0.929 0.000 2.569 151 F HA 0.583 5.111 4.527 0.001 0.000 0.312 151 F C -1.168 174.216 175.800 -0.693 0.000 1.109 151 F CA -0.716 56.684 58.000 -1.000 0.000 0.919 151 F CB 1.243 39.134 39.000 -1.849 0.000 1.211 151 F HN 0.091 nan 8.300 nan 0.000 0.446 152 V N 7.260 126.330 119.914 -1.406 0.000 2.777 152 V HA 0.759 4.879 4.120 -0.000 0.000 0.306 152 V C -2.211 173.267 176.094 -1.027 0.000 1.112 152 V CA -0.568 61.137 62.300 -0.990 0.000 0.917 152 V CB 2.003 33.548 31.823 -0.462 0.000 1.018 152 V HN 0.827 nan 8.190 nan 0.000 0.426 153 V N 6.125 125.656 119.914 -0.638 0.000 2.638 153 V HA 0.787 4.907 4.120 -0.000 0.000 0.306 153 V C -0.834 175.210 176.094 -0.084 0.000 1.052 153 V CA -0.042 62.084 62.300 -0.290 0.000 0.885 153 V CB 1.923 33.679 31.823 -0.113 0.000 0.999 153 V HN 1.072 nan 8.190 nan 0.000 0.424 154 E N 5.846 126.016 120.200 -0.049 0.000 2.291 154 E HA 0.504 4.853 4.350 -0.000 0.000 0.276 154 E C -2.107 174.493 176.600 0.001 0.000 0.896 154 E CA -0.709 55.701 56.400 0.016 0.000 0.774 154 E CB 1.729 31.449 29.700 0.032 0.000 1.227 154 E HN 0.593 nan 8.360 nan 0.000 0.413 155 L N 5.619 126.857 121.223 0.024 0.000 2.322 155 L HA 0.569 4.909 4.340 -0.000 0.000 0.281 155 L C -0.438 176.445 176.870 0.021 0.000 1.014 155 L CA -0.745 54.096 54.840 0.002 0.000 0.815 155 L CB 1.127 43.184 42.059 -0.003 0.000 1.247 155 L HN 0.649 nan 8.230 nan 0.000 0.421 156 I N 3.114 123.675 120.570 -0.015 0.000 2.439 156 I HA 0.357 4.527 4.170 -0.000 0.000 0.283 156 I C -0.283 175.825 176.117 -0.015 0.000 1.023 156 I CA -0.243 61.055 61.300 -0.003 0.000 1.100 156 I CB 2.033 40.012 38.000 -0.036 0.000 1.238 156 I HN 0.600 nan 8.210 nan 0.000 0.445 157 Q N 3.949 123.760 119.800 0.017 0.000 2.337 157 Q HA 0.477 4.817 4.340 -0.000 0.000 0.270 157 Q C -0.444 175.574 176.000 0.029 0.000 1.043 157 Q CA -0.299 55.512 55.803 0.012 0.000 0.794 157 Q CB 2.317 31.061 28.738 0.009 0.000 1.281 157 Q HN 0.625 nan 8.270 nan 0.000 0.446 158 S N 1.648 117.360 115.700 0.021 0.000 2.591 158 S HA 0.300 4.769 4.470 -0.000 0.000 0.235 158 S C -0.019 174.596 174.600 0.024 0.000 1.074 158 S CA 0.188 58.405 58.200 0.028 0.000 0.925 158 S CB 0.485 63.699 63.200 0.024 0.000 0.818 158 S HN 0.646 nan 8.310 nan 0.000 0.535 159 S N 0.745 116.454 115.700 0.016 0.000 2.664 159 S HA 0.418 4.887 4.470 -0.000 0.000 0.304 159 S C 0.851 175.455 174.600 0.007 0.000 1.099 159 S CA -0.638 57.570 58.200 0.013 0.000 1.003 159 S CB 1.715 64.922 63.200 0.011 0.000 1.092 159 S HN 0.316 nan 8.310 nan 0.000 0.525 160 S N 0.949 116.651 115.700 0.005 0.000 2.440 160 S HA -0.097 4.373 4.470 -0.000 0.000 0.238 160 S C 1.090 175.689 174.600 -0.001 0.000 1.010 160 S CA 1.237 59.437 58.200 -0.001 0.000 0.972 160 S CB -0.184 63.015 63.200 -0.002 0.000 0.774 160 S HN 0.589 nan 8.310 nan 0.000 0.501 161 K N -0.085 120.316 120.400 0.002 0.000 2.402 161 K HA 0.274 4.594 4.320 -0.000 0.000 0.203 161 K C 0.198 176.801 176.600 0.004 0.000 1.077 161 K CA 0.003 56.291 56.287 0.003 0.000 1.051 161 K CB 0.835 33.338 32.500 0.005 0.000 0.907 161 K HN 0.053 nan 8.250 nan 0.000 0.554 162 S N 1.301 117.002 115.700 0.003 0.000 2.500 162 S HA 0.586 5.056 4.470 -0.000 0.000 0.301 162 S C -1.658 172.937 174.600 -0.008 0.000 1.092 162 S CA -0.694 57.507 58.200 0.001 0.000 1.030 162 S CB 0.869 64.073 63.200 0.007 0.000 1.031 162 S HN 0.138 nan 8.310 nan 0.000 0.483 163 L N 5.216 126.427 121.223 -0.019 0.000 2.513 163 L HA 0.608 4.948 4.340 -0.000 0.000 0.261 163 L C -1.709 175.118 176.870 -0.072 0.000 0.945 163 L CA -0.523 54.295 54.840 -0.036 0.000 0.848 163 L CB 1.878 43.922 42.059 -0.024 0.000 1.334 163 L HN 0.520 nan 8.230 nan 0.000 0.407 164 V N 5.324 125.161 119.914 -0.128 0.000 2.370 164 V HA 0.387 4.506 4.120 -0.000 0.000 0.279 164 V C -0.061 175.934 176.094 -0.165 0.000 1.029 164 V CA -0.537 61.618 62.300 -0.241 0.000 0.870 164 V CB 1.736 33.253 31.823 -0.509 0.000 0.984 164 V HN 0.600 nan 8.190 nan 0.000 0.451 165 L N 7.283 128.435 121.223 -0.118 0.000 2.295 165 L HA 0.669 5.009 4.340 -0.000 0.000 0.285 165 L C -0.631 176.206 176.870 -0.054 0.000 1.035 165 L CA 0.283 55.083 54.840 -0.066 0.000 0.806 165 L CB 1.168 43.212 42.059 -0.026 0.000 1.214 165 L HN 0.555 nan 8.230 nan 0.000 0.426 166 I N 6.431 126.972 120.570 -0.049 0.000 2.411 166 I HA 0.389 4.559 4.170 -0.000 0.000 0.284 166 I C -1.297 174.773 176.117 -0.079 0.000 1.012 166 I CA -0.516 60.765 61.300 -0.031 0.000 1.119 166 I CB 1.742 39.737 38.000 -0.008 0.000 1.261 166 I HN 0.479 nan 8.210 nan 0.000 0.448 167 L N 7.131 128.306 121.223 -0.079 0.000 2.441 167 L HA 0.701 5.041 4.340 -0.000 0.000 0.270 167 L C -1.461 175.334 176.870 -0.124 0.000 0.973 167 L CA 0.200 54.955 54.840 -0.140 0.000 0.842 167 L CB 1.520 43.532 42.059 -0.079 0.000 1.239 167 L HN 0.552 nan 8.230 nan 0.000 0.406 168 D N 3.428 123.691 120.400 -0.227 0.000 2.653 168 D HA 0.483 5.123 4.640 -0.000 0.000 0.258 168 D C -1.908 174.277 176.300 -0.192 0.000 1.252 168 D CA -0.359 53.564 54.000 -0.129 0.000 0.777 168 D CB 1.497 42.246 40.800 -0.085 0.000 1.339 168 D HN 0.366 nan 8.370 nan 0.000 0.422 169 L N 2.984 124.209 121.223 0.003 0.000 2.335 169 L HA 0.480 4.820 4.340 -0.000 0.000 0.268 169 L C -2.244 174.699 176.870 0.120 0.000 1.037 169 L CA -1.860 52.999 54.840 0.031 0.000 0.895 169 L CB 0.680 42.822 42.059 0.137 0.000 1.266 169 L HN 0.213 nan 8.230 nan 0.000 0.439 170 P HA 0.070 nan 4.420 nan 0.000 0.267 170 P C -0.404 176.882 177.300 -0.023 0.000 1.205 170 P CA -0.035 62.993 63.100 -0.120 0.000 0.765 170 P CB 0.187 31.643 31.700 -0.407 0.000 0.828 171 H N 2.908 122.015 119.070 0.062 0.000 2.790 171 H HA 0.220 4.775 4.556 -0.001 0.000 0.358 171 H C 0.261 175.566 175.328 -0.039 0.000 1.103 171 H CA 0.036 56.182 56.048 0.163 0.000 1.426 171 H CB 0.786 30.613 29.762 0.109 0.000 1.424 171 H HN 0.447 nan 8.280 nan 0.000 0.599 172 R N 0.662 121.150 120.500 -0.020 0.000 2.535 172 R HA 0.236 4.576 4.340 -0.000 0.000 0.323 172 R C -0.125 176.050 176.300 -0.208 0.000 0.979 172 R CA -0.148 55.877 56.100 -0.125 0.000 1.120 172 R CB 0.778 31.060 30.300 -0.030 0.000 1.306 172 R HN 0.541 nan 8.270 nan 0.000 0.540 173 K N 0.669 120.811 120.400 -0.430 0.000 2.435 173 K HA 0.137 4.456 4.320 -0.000 0.000 0.251 173 K C -1.236 175.232 176.600 -0.220 0.000 0.954 173 K CA -0.873 55.159 56.287 -0.424 0.000 0.820 173 K CB 2.041 34.089 32.500 -0.753 0.000 1.292 173 K HN -0.096 nan 8.250 nan 0.000 0.436 174 D N 2.564 122.899 120.400 -0.107 0.000 2.434 174 D HA -0.049 4.590 4.640 -0.000 0.000 0.252 174 D C 0.659 176.911 176.300 -0.079 0.000 1.185 174 D CA -0.031 53.943 54.000 -0.044 0.000 0.886 174 D CB 0.925 41.712 40.800 -0.021 0.000 1.148 174 D HN 0.231 nan 8.370 nan 0.000 0.483 175 L N 4.755 125.916 121.223 -0.103 0.000 2.313 175 L HA -0.080 4.260 4.340 -0.000 0.000 0.214 175 L C 2.173 179.018 176.870 -0.042 0.000 1.119 175 L CA 0.632 55.417 54.840 -0.091 0.000 0.809 175 L CB -0.448 41.476 42.059 -0.225 0.000 0.933 175 L HN 0.401 nan 8.230 nan 0.000 0.449 176 V N -1.435 118.452 119.914 -0.045 0.000 2.500 176 V HA -0.110 4.010 4.120 -0.000 0.000 0.243 176 V C 2.296 178.386 176.094 -0.006 0.000 1.039 176 V CA 0.688 62.973 62.300 -0.024 0.000 1.053 176 V CB -0.061 31.746 31.823 -0.027 0.000 0.695 176 V HN 0.268 nan 8.190 nan 0.000 0.463 177 L N 0.343 121.562 121.223 -0.006 0.000 2.141 177 L HA -0.021 4.319 4.340 -0.000 0.000 0.209 177 L C 0.537 177.418 176.870 0.018 0.000 1.094 177 L CA 1.345 56.187 54.840 0.004 0.000 0.763 177 L CB -0.032 42.027 42.059 -0.000 0.000 0.908 177 L HN 0.473 nan 8.230 nan 0.000 0.437 178 N N 0.213 118.927 118.700 0.024 0.000 2.904 178 N HA 0.183 4.923 4.740 -0.000 0.000 0.257 178 N C -2.050 173.528 175.510 0.115 0.000 1.363 178 N CA -0.962 52.131 53.050 0.071 0.000 0.856 178 N CB 1.062 39.593 38.487 0.074 0.000 1.166 178 N HN 0.133 nan 8.380 nan 0.000 0.499 179 P HA -0.128 nan 4.420 nan 0.000 0.223 179 P C 0.799 178.166 177.300 0.111 0.000 1.151 179 P CA 1.086 64.237 63.100 0.085 0.000 0.787 179 P CB 0.377 32.105 31.700 0.047 0.000 0.788 180 D N -0.653 119.816 120.400 0.115 0.000 2.117 180 D HA -0.241 4.398 4.640 -0.000 0.000 0.197 180 D C 2.085 178.468 176.300 0.138 0.000 0.987 180 D CA 0.994 55.052 54.000 0.097 0.000 0.829 180 D CB -1.384 39.465 40.800 0.082 0.000 0.961 180 D HN 0.166 nan 8.370 nan 0.000 0.460 181 Y N 1.113 121.476 120.300 0.105 0.000 2.128 181 Y HA -0.202 4.348 4.550 -0.000 0.000 0.284 181 Y C 2.452 178.519 175.900 0.280 0.000 1.154 181 Y CA 1.291 59.522 58.100 0.218 0.000 1.149 181 Y CB -0.383 38.225 38.460 0.247 0.000 0.976 181 Y HN -0.038 nan 8.280 nan 0.000 0.505 182 L N 0.820 122.302 121.223 0.433 0.000 2.017 182 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 182 L C 2.369 179.393 176.870 0.255 0.000 1.073 182 L CA 2.273 57.338 54.840 0.376 0.000 0.745 182 L CB -0.937 41.231 42.059 0.182 0.000 0.894 182 L HN 0.172 nan 8.230 nan 0.000 0.432 183 K N -0.162 120.312 120.400 0.123 0.000 2.026 183 K HA -0.230 4.089 4.320 -0.000 0.000 0.208 183 K C 2.172 178.747 176.600 -0.043 0.000 1.048 183 K CA 1.956 58.268 56.287 0.041 0.000 0.929 183 K CB -0.346 32.161 32.500 0.011 0.000 0.713 183 K HN 0.495 nan 8.250 nan 0.000 0.439 184 E N -1.120 118.992 120.200 -0.147 0.000 2.038 184 E HA -0.204 4.145 4.350 -0.000 0.000 0.195 184 E C 1.537 177.812 176.600 -0.541 0.000 1.000 184 E CA 1.615 57.766 56.400 -0.415 0.000 0.803 184 E CB -0.113 29.196 29.700 -0.652 0.000 0.750 184 E HN 0.509 nan 8.360 nan 0.000 0.448 185 Y N -2.372 117.751 120.300 -0.293 0.000 2.500 185 Y HA 0.028 4.578 4.550 -0.001 0.000 0.270 185 Y C 0.882 176.396 175.900 -0.644 0.000 1.134 185 Y CA 0.254 58.030 58.100 -0.541 0.000 1.293 185 Y CB 0.528 38.473 38.460 -0.859 0.000 1.063 185 Y HN 0.141 nan 8.280 nan 0.000 0.534 186 Y N -2.349 117.999 120.300 0.080 0.000 2.723 186 Y HA 0.041 4.592 4.550 0.002 0.000 0.272 186 Y C 2.033 177.955 175.900 0.037 0.000 1.142 186 Y CA -0.281 57.865 58.100 0.077 0.000 1.217 186 Y CB -0.067 38.445 38.460 0.086 0.000 1.391 186 Y HN -0.179 nan 8.280 nan 0.000 0.479 187 Q N 0.778 120.679 119.800 0.168 0.000 2.020 187 Q HA -0.153 4.187 4.340 -0.000 0.000 0.198 187 Q C 1.094 177.113 176.000 0.032 0.000 0.974 187 Q CA 1.750 57.602 55.803 0.081 0.000 0.829 187 Q CB -0.147 28.625 28.738 0.057 0.000 0.894 187 Q HN 0.369 nan 8.270 nan 0.000 0.433 188 D N 0.767 121.163 120.400 -0.006 0.000 2.149 188 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 188 D C 1.082 177.368 176.300 -0.023 0.000 0.990 188 D CA 1.448 55.427 54.000 -0.034 0.000 0.839 188 D CB -0.522 40.228 40.800 -0.083 0.000 0.948 188 D HN 0.357 nan 8.370 nan 0.000 0.460 189 T N -2.025 112.520 114.554 -0.016 0.000 2.698 189 T HA 0.419 4.769 4.350 -0.000 0.000 0.295 189 T C 0.892 175.614 174.700 0.037 0.000 1.007 189 T CA -0.217 61.890 62.100 0.012 0.000 0.980 189 T CB 1.298 70.176 68.868 0.017 0.000 1.036 189 T HN -0.005 nan 8.240 nan 0.000 0.526 190 A N 0.254 123.105 122.820 0.053 0.000 2.507 190 A HA 0.420 4.740 4.320 -0.000 0.000 0.270 190 A C 1.890 179.488 177.584 0.023 0.000 1.318 190 A CA -0.492 51.555 52.037 0.016 0.000 0.924 190 A CB -0.926 18.061 19.000 -0.022 0.000 1.061 190 A HN 0.831 nan 8.150 nan 0.000 0.516 191 L N -0.910 120.393 121.223 0.134 0.000 2.012 191 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 191 L C 2.238 179.218 176.870 0.183 0.000 1.073 191 L CA 1.807 56.797 54.840 0.251 0.000 0.748 191 L CB -0.344 41.874 42.059 0.265 0.000 0.891 191 L HN 0.392 nan 8.230 nan 0.000 0.431 192 D N -0.422 120.040 120.400 0.103 0.000 2.221 192 D HA -0.164 4.476 4.640 -0.000 0.000 0.204 192 D C 2.287 178.590 176.300 0.005 0.000 0.982 192 D CA 1.266 55.303 54.000 0.063 0.000 0.857 192 D CB 0.107 40.934 40.800 0.044 0.000 0.934 192 D HN 0.340 nan 8.370 nan 0.000 0.475 193 S N -1.021 114.624 115.700 -0.091 0.000 2.399 193 S HA -0.206 4.263 4.470 -0.000 0.000 0.231 193 S C 1.890 176.389 174.600 -0.169 0.000 1.022 193 S CA 0.863 58.964 58.200 -0.165 0.000 0.983 193 S CB -0.587 62.466 63.200 -0.245 0.000 0.803 193 S HN 0.405 nan 8.310 nan 0.000 0.480 194 H N 1.466 120.565 119.070 0.049 0.000 2.357 194 H HA 0.081 4.637 4.556 -0.001 0.000 0.301 194 H C 2.487 177.840 175.328 0.041 0.000 1.082 194 H CA 1.554 57.633 56.048 0.051 0.000 1.342 194 H CB -0.432 29.365 29.762 0.059 0.000 1.389 194 H HN 0.447 nan 8.280 nan 0.000 0.511 195 R N 1.205 121.794 120.500 0.148 0.000 2.080 195 R HA -0.170 4.170 4.340 -0.000 0.000 0.236 195 R C 2.248 178.577 176.300 0.050 0.000 1.137 195 R CA 1.774 57.926 56.100 0.087 0.000 0.943 195 R CB 0.015 30.357 30.300 0.070 0.000 0.846 195 R HN 0.408 nan 8.270 nan 0.000 0.431 196 Q N -0.538 119.279 119.800 0.029 0.000 2.050 196 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 196 Q C 2.268 178.271 176.000 0.004 0.000 0.980 196 Q CA 1.878 57.686 55.803 0.009 0.000 0.840 196 Q CB -0.168 28.567 28.738 -0.005 0.000 0.898 196 Q HN 0.259 nan 8.270 nan 0.000 0.424 197 S N 0.140 115.846 115.700 0.009 0.000 2.382 197 S HA -0.124 4.346 4.470 -0.000 0.000 0.228 197 S C 1.783 176.380 174.600 -0.005 0.000 1.027 197 S CA 0.755 58.962 58.200 0.011 0.000 0.991 197 S CB -0.044 63.179 63.200 0.038 0.000 0.823 197 S HN 0.164 nan 8.310 nan 0.000 0.469 198 L N 1.463 122.696 121.223 0.016 0.000 2.093 198 L HA 0.063 4.402 4.340 -0.000 0.000 0.208 198 L C 2.163 179.012 176.870 -0.035 0.000 1.085 198 L CA 1.195 56.028 54.840 -0.012 0.000 0.755 198 L CB -1.187 40.892 42.059 0.034 0.000 0.904 198 L HN 0.324 nan 8.230 nan 0.000 0.435 199 L N -0.300 120.917 121.223 -0.011 0.000 2.079 199 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 199 L C 2.432 179.286 176.870 -0.027 0.000 1.081 199 L CA 1.506 56.339 54.840 -0.011 0.000 0.752 199 L CB -1.056 41.003 42.059 0.001 0.000 0.896 199 L HN 0.343 nan 8.230 nan 0.000 0.433 200 K N -0.786 119.593 120.400 -0.036 0.000 2.059 200 K HA -0.182 4.138 4.320 -0.000 0.000 0.212 200 K C 0.563 177.128 176.600 -0.058 0.000 1.050 200 K CA 0.524 56.786 56.287 -0.042 0.000 0.927 200 K CB -0.329 32.143 32.500 -0.046 0.000 0.714 200 K HN 0.090 nan 8.250 nan 0.000 0.447 201 L N 1.827 122.991 121.223 -0.099 0.000 2.578 201 L HA -0.040 4.299 4.340 -0.000 0.000 0.279 201 L C -1.551 175.284 176.870 -0.058 0.000 1.227 201 L CA -0.479 54.294 54.840 -0.111 0.000 0.900 201 L CB -0.199 41.749 42.059 -0.184 0.000 1.144 201 L HN 0.013 nan 8.230 nan 0.000 0.496 202 P HA -0.127 nan 4.420 nan 0.000 0.220 202 P C 0.966 178.258 177.300 -0.014 0.000 1.148 202 P CA 0.976 64.063 63.100 -0.021 0.000 0.803 202 P CB 0.243 31.934 31.700 -0.014 0.000 0.782 203 E N -0.797 119.393 120.200 -0.017 0.000 2.479 203 E HA 0.050 4.399 4.350 -0.000 0.000 0.193 203 E C 0.021 176.619 176.600 -0.004 0.000 1.049 203 E CA 0.262 56.658 56.400 -0.007 0.000 0.870 203 E CB -0.212 29.487 29.700 -0.003 0.000 0.944 203 E HN 0.066 nan 8.360 nan 0.000 0.492 204 V N 2.180 122.087 119.914 -0.012 0.000 2.370 204 V HA 0.285 4.405 4.120 -0.000 0.000 0.279 204 V C -0.440 175.659 176.094 0.008 0.000 1.029 204 V CA -0.681 61.617 62.300 -0.003 0.000 0.870 204 V CB 0.851 32.664 31.823 -0.017 0.000 0.984 204 V HN 0.076 nan 8.190 nan 0.000 0.451 205 N N 4.700 123.415 118.700 0.026 0.000 2.453 205 N HA 0.618 5.358 4.740 -0.000 0.000 0.290 205 N C -2.989 172.555 175.510 0.057 0.000 1.250 205 N CA -1.635 51.435 53.050 0.034 0.000 0.815 205 N CB 1.954 40.462 38.487 0.035 0.000 1.381 205 N HN 0.317 nan 8.380 nan 0.000 0.510 206 P HA -0.014 nan 4.420 nan 0.000 0.267 206 P C -1.370 175.995 177.300 0.109 0.000 1.205 206 P CA 0.303 63.441 63.100 0.062 0.000 0.765 206 P CB 0.077 31.792 31.700 0.025 0.000 0.828 207 Y N 4.242 124.546 120.300 0.008 0.000 2.335 207 Y HA 0.435 4.987 4.550 0.004 0.000 0.339 207 Y C -0.899 175.008 175.900 0.012 0.000 0.987 207 Y CA -0.694 57.413 58.100 0.011 0.000 1.140 207 Y CB 0.931 39.400 38.460 0.014 0.000 1.173 207 Y HN 0.061 nan 8.280 nan 0.000 0.486 208 V N 6.643 126.187 119.914 -0.618 0.000 2.313 208 V HA 0.205 4.325 4.120 -0.000 0.000 0.278 208 V C 0.116 175.747 176.094 -0.771 0.000 1.017 208 V CA -0.738 61.257 62.300 -0.510 0.000 0.823 208 V CB 1.006 32.689 31.823 -0.233 0.000 1.010 208 V HN 0.891 nan 8.190 nan 0.000 0.443 209 S N 7.505 122.805 115.700 -0.668 0.000 2.549 209 S HA 0.156 4.626 4.470 -0.000 0.000 0.286 209 S C -0.688 173.804 174.600 -0.180 0.000 1.314 209 S CA -0.727 57.233 58.200 -0.400 0.000 1.062 209 S CB 0.926 64.084 63.200 -0.070 0.000 0.865 209 S HN 0.674 nan 8.310 nan 0.000 0.498 210 P HA -0.015 nan 4.420 nan 0.000 0.223 210 P C 0.261 177.571 177.300 0.016 0.000 1.151 210 P CA 0.435 63.525 63.100 -0.017 0.000 0.787 210 P CB -0.046 31.668 31.700 0.024 0.000 0.788 211 S N 0.047 115.773 115.700 0.044 0.000 2.439 211 S HA 0.220 4.690 4.470 -0.000 0.000 0.282 211 S C 1.241 175.891 174.600 0.084 0.000 1.170 211 S CA -0.641 57.609 58.200 0.084 0.000 1.054 211 S CB -0.275 63.002 63.200 0.128 0.000 0.956 211 S HN -0.095 nan 8.310 nan 0.000 0.490 212 L N 4.607 125.884 121.223 0.089 0.000 2.191 212 L HA -0.051 4.288 4.340 -0.000 0.000 0.212 212 L C 1.915 178.861 176.870 0.127 0.000 1.103 212 L CA 1.217 56.106 54.840 0.082 0.000 0.769 212 L CB -0.444 41.661 42.059 0.076 0.000 0.908 212 L HN 0.740 nan 8.230 nan 0.000 0.438 213 F N 0.049 120.021 119.950 0.036 0.000 2.146 213 F HA -0.181 4.344 4.527 -0.003 0.000 0.298 213 F C 2.280 178.138 175.800 0.097 0.000 1.096 213 F CA 1.202 59.239 58.000 0.062 0.000 1.275 213 F CB 0.069 39.098 39.000 0.049 0.000 1.008 213 F HN -0.274 nan 8.300 nan 0.000 0.480 214 V N 0.904 120.881 119.914 0.106 0.000 2.407 214 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 214 V C 2.346 178.432 176.094 -0.014 0.000 1.055 214 V CA 1.974 64.308 62.300 0.056 0.000 1.049 214 V CB -0.653 31.256 31.823 0.143 0.000 0.662 214 V HN 0.281 nan 8.190 nan 0.000 0.455 215 R N 0.763 121.257 120.500 -0.011 0.000 2.096 215 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 215 R C 2.502 178.772 176.300 -0.050 0.000 1.127 215 R CA 1.774 57.857 56.100 -0.029 0.000 0.968 215 R CB -0.486 29.798 30.300 -0.027 0.000 0.861 215 R HN 0.696 nan 8.270 nan 0.000 0.440 216 S N -0.073 115.573 115.700 -0.089 0.000 2.470 216 S HA 0.100 4.569 4.470 -0.000 0.000 0.225 216 S C 2.025 176.546 174.600 -0.130 0.000 1.006 216 S CA 0.491 58.636 58.200 -0.092 0.000 0.934 216 S CB 0.391 63.542 63.200 -0.081 0.000 0.778 216 S HN 0.308 nan 8.310 nan 0.000 0.517 217 A N 1.861 124.516 122.820 -0.274 0.000 2.021 217 A HA 0.409 4.729 4.320 -0.000 0.000 0.216 217 A C 1.231 178.651 177.584 -0.273 0.000 1.163 217 A CA 0.618 52.439 52.037 -0.360 0.000 0.676 217 A CB -0.809 17.967 19.000 -0.374 0.000 0.818 217 A HN 0.811 nan 8.150 nan 0.000 0.453 218 V N -0.518 119.336 119.914 -0.100 0.000 2.881 218 V HA 0.535 4.655 4.120 -0.000 0.000 0.303 218 V C 0.497 176.648 176.094 0.096 0.000 1.070 218 V CA -0.519 61.760 62.300 -0.036 0.000 1.074 218 V CB 0.874 32.684 31.823 -0.022 0.000 1.012 218 V HN 0.546 nan 8.190 nan 0.000 0.482 219 S N 3.388 119.142 115.700 0.091 0.000 2.600 219 S HA 0.380 4.850 4.470 -0.000 0.000 0.265 219 S C -1.131 173.373 174.600 -0.161 0.000 1.325 219 S CA -0.492 57.673 58.200 -0.058 0.000 1.002 219 S CB 0.753 63.857 63.200 -0.161 0.000 0.921 219 S HN 0.831 nan 8.310 nan 0.000 0.554 220 P HA -0.005 nan 4.420 nan 0.000 0.231 220 P C 1.036 178.282 177.300 -0.090 0.000 1.158 220 P CA 1.059 64.052 63.100 -0.178 0.000 0.763 220 P CB -0.557 31.016 31.700 -0.213 0.000 0.805 221 T N -4.277 110.242 114.554 -0.059 0.000 3.069 221 T HA 0.420 4.770 4.350 -0.000 0.000 0.252 221 T C 0.993 175.735 174.700 0.070 0.000 1.053 221 T CA -0.182 61.949 62.100 0.053 0.000 0.964 221 T CB -0.474 68.497 68.868 0.171 0.000 1.005 221 T HN 0.081 nan 8.240 nan 0.000 0.532 222 A N 1.687 124.530 122.820 0.039 0.000 2.584 222 A HA 0.387 4.707 4.320 -0.000 0.000 0.239 222 A C 0.609 178.220 177.584 0.045 0.000 1.043 222 A CA -0.142 51.917 52.037 0.038 0.000 0.756 222 A CB -0.177 18.832 19.000 0.015 0.000 0.963 222 A HN 0.401 nan 8.150 nan 0.000 0.511 223 S N 3.539 119.267 115.700 0.047 0.000 2.494 223 S HA 0.319 4.789 4.470 -0.000 0.000 0.312 223 S C -0.067 174.566 174.600 0.054 0.000 1.121 223 S CA -0.125 58.106 58.200 0.052 0.000 1.068 223 S CB -0.241 62.991 63.200 0.053 0.000 1.141 223 S HN 0.553 nan 8.310 nan 0.000 0.527 224 M N 5.185 124.835 119.600 0.083 0.000 2.060 224 M HA 0.429 4.909 4.480 -0.000 0.000 0.342 224 M C -0.962 175.448 176.300 0.183 0.000 1.031 224 M CA -0.046 55.349 55.300 0.157 0.000 0.981 224 M CB -0.281 32.431 32.600 0.186 0.000 1.376 224 M HN 0.344 nan 8.290 nan 0.000 0.397 225 L N 2.127 123.429 121.223 0.132 0.000 2.386 225 L HA 0.591 4.931 4.340 -0.000 0.000 0.271 225 L C -0.061 176.846 176.870 0.063 0.000 0.993 225 L CA -0.651 54.249 54.840 0.100 0.000 0.819 225 L CB 2.890 44.979 42.059 0.051 0.000 1.294 225 L HN 0.535 nan 8.230 nan 0.000 0.414 226 K N 3.684 124.139 120.400 0.091 0.000 2.316 226 K HA 0.561 4.880 4.320 -0.000 0.000 0.267 226 K C -1.005 175.611 176.600 0.028 0.000 1.025 226 K CA -0.428 55.888 56.287 0.047 0.000 0.896 226 K CB 0.831 33.400 32.500 0.115 0.000 1.124 226 K HN 0.505 nan 8.250 nan 0.000 0.451 227 I N 3.879 124.451 120.570 0.004 0.000 2.325 227 I HA 0.141 4.311 4.170 -0.000 0.000 0.291 227 I C -0.687 175.434 176.117 0.006 0.000 1.019 227 I CA -0.438 60.864 61.300 0.004 0.000 1.302 227 I CB 1.234 39.235 38.000 0.001 0.000 1.401 227 I HN 0.568 nan 8.210 nan 0.000 0.485 228 D N 6.078 126.483 120.400 0.009 0.000 2.502 228 D HA 0.341 4.981 4.640 -0.000 0.000 0.301 228 D C -0.056 176.249 176.300 0.008 0.000 1.202 228 D CA -0.169 53.837 54.000 0.010 0.000 0.878 228 D CB 1.279 42.089 40.800 0.015 0.000 1.062 228 D HN 0.556 nan 8.370 nan 0.000 0.499 229 A N 1.780 124.604 122.820 0.007 0.000 2.506 229 A HA 0.209 4.529 4.320 -0.000 0.000 0.320 229 A C 0.506 178.094 177.584 0.007 0.000 1.424 229 A CA -0.609 51.432 52.037 0.007 0.000 1.044 229 A CB 0.269 19.275 19.000 0.010 0.000 1.140 229 A HN 0.141 nan 8.150 nan 0.000 0.538 230 E N 2.153 122.357 120.200 0.007 0.000 2.860 230 E HA 0.059 4.409 4.350 -0.000 0.000 0.318 230 E C -0.317 176.286 176.600 0.006 0.000 1.481 230 E CA 0.450 56.853 56.400 0.006 0.000 1.613 230 E CB -0.557 29.147 29.700 0.007 0.000 1.279 230 E HN 0.754 nan 8.360 nan 0.000 0.489 231 E N -0.628 119.575 120.200 0.005 0.000 3.683 231 E HA 0.088 4.438 4.350 -0.000 0.000 0.388 231 E C 0.576 177.178 176.600 0.003 0.000 1.016 231 E CA 0.255 56.658 56.400 0.004 0.000 0.784 231 E CB 0.171 29.874 29.700 0.005 0.000 1.309 231 E HN 0.130 nan 8.360 nan 0.000 0.485 232 E N 3.243 123.443 120.200 0.001 0.000 2.171 232 E HA -0.278 4.072 4.350 -0.000 0.000 0.197 232 E C 0.962 177.561 176.600 -0.002 0.000 0.997 232 E CA 2.262 58.661 56.400 -0.002 0.000 0.810 232 E CB -0.501 29.195 29.700 -0.005 0.000 0.738 232 E HN 0.606 nan 8.360 nan 0.000 0.467 233 D N 0.431 120.831 120.400 -0.000 0.000 2.117 233 D HA -0.085 4.554 4.640 -0.000 0.000 0.197 233 D C 2.247 178.551 176.300 0.006 0.000 0.987 233 D CA 2.410 56.410 54.000 0.001 0.000 0.829 233 D CB -0.622 40.178 40.800 0.001 0.000 0.961 233 D HN 0.594 nan 8.370 nan 0.000 0.460 234 K N 1.071 121.477 120.400 0.010 0.000 2.025 234 K HA -0.007 4.312 4.320 -0.000 0.000 0.207 234 K C 2.117 178.732 176.600 0.024 0.000 1.049 234 K CA 1.055 57.353 56.287 0.019 0.000 0.933 234 K CB -1.273 31.238 32.500 0.017 0.000 0.714 234 K HN 0.141 nan 8.250 nan 0.000 0.438 235 L N 1.408 122.640 121.223 0.015 0.000 2.042 235 L HA -0.140 4.199 4.340 -0.000 0.000 0.210 235 L C 2.158 179.037 176.870 0.015 0.000 1.076 235 L CA 2.123 56.972 54.840 0.015 0.000 0.749 235 L CB -0.344 41.718 42.059 0.005 0.000 0.893 235 L HN 0.481 nan 8.230 nan 0.000 0.432 236 E N -0.334 119.869 120.200 0.005 0.000 2.150 236 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 236 E C 2.057 178.659 176.600 0.004 0.000 0.985 236 E CA 1.228 57.626 56.400 -0.003 0.000 0.814 236 E CB -0.114 29.579 29.700 -0.012 0.000 0.752 236 E HN 0.701 nan 8.360 nan 0.000 0.466 237 E N 0.502 120.711 120.200 0.016 0.000 2.072 237 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 237 E C 2.059 178.695 176.600 0.061 0.000 0.985 237 E CA 0.553 56.967 56.400 0.024 0.000 0.801 237 E CB 0.132 29.852 29.700 0.033 0.000 0.750 237 E HN 0.080 nan 8.360 nan 0.000 0.452 238 I N 1.284 121.915 120.570 0.101 0.000 2.163 238 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 238 I C 2.545 178.734 176.117 0.120 0.000 1.085 238 I CA 1.122 62.529 61.300 0.178 0.000 1.347 238 I CB -1.263 36.798 38.000 0.101 0.000 1.044 238 I HN 0.275 nan 8.210 nan 0.000 0.408 239 L N 0.596 121.849 121.223 0.050 0.000 1.971 239 L HA -0.274 4.066 4.340 -0.000 0.000 0.215 239 L C 2.923 179.793 176.870 -0.000 0.000 1.072 239 L CA 2.105 56.956 54.840 0.019 0.000 0.758 239 L CB -0.476 41.579 42.059 -0.007 0.000 0.889 239 L HN 0.302 nan 8.230 nan 0.000 0.433 240 R N -0.819 119.668 120.500 -0.022 0.000 2.090 240 R HA -0.070 4.270 4.340 -0.000 0.000 0.228 240 R C 1.560 177.810 176.300 -0.083 0.000 1.110 240 R CA 1.439 57.512 56.100 -0.045 0.000 0.973 240 R CB -0.714 29.560 30.300 -0.044 0.000 0.869 240 R HN 0.232 nan 8.270 nan 0.000 0.440 241 D N -0.323 119.990 120.400 -0.145 0.000 2.249 241 D HA -0.015 4.625 4.640 -0.000 0.000 0.205 241 D C 1.389 177.402 176.300 -0.478 0.000 0.962 241 D CA 1.032 54.831 54.000 -0.334 0.000 0.860 241 D CB 0.087 40.614 40.800 -0.455 0.000 0.955 241 D HN 0.404 nan 8.370 nan 0.000 0.505 242 H N -0.930 118.149 119.070 0.015 0.000 2.247 242 H HA 0.204 4.760 4.556 0.000 0.000 0.267 242 H C 2.261 177.604 175.328 0.025 0.000 0.952 242 H CA 0.197 56.260 56.048 0.025 0.000 1.250 242 H CB 0.014 29.791 29.762 0.024 0.000 1.441 242 H HN -0.126 nan 8.280 nan 0.000 0.553 243 V N 1.552 121.548 119.914 0.137 0.000 2.287 243 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 243 V C 2.446 178.562 176.094 0.036 0.000 1.053 243 V CA 2.080 64.422 62.300 0.071 0.000 1.027 243 V CB -0.618 31.231 31.823 0.042 0.000 0.646 243 V HN 0.306 nan 8.190 nan 0.000 0.447 244 S N 0.155 115.866 115.700 0.017 0.000 2.348 244 S HA -0.115 4.355 4.470 -0.000 0.000 0.221 244 S C 0.032 174.635 174.600 0.005 0.000 1.033 244 S CA 2.031 60.231 58.200 0.001 0.000 1.010 244 S CB -1.376 61.815 63.200 -0.016 0.000 0.891 244 S HN 0.516 nan 8.310 nan 0.000 0.442 245 P HA 0.032 nan 4.420 nan 0.000 0.217 245 P C 1.424 178.736 177.300 0.020 0.000 1.150 245 P CA 1.315 64.427 63.100 0.021 0.000 0.832 245 P CB -0.135 31.584 31.700 0.032 0.000 0.787 246 A N 0.430 123.269 122.820 0.032 0.000 1.851 246 A HA -0.156 4.163 4.320 -0.000 0.000 0.216 246 A C 2.383 179.868 177.584 -0.165 0.000 1.195 246 A CA 2.448 54.453 52.037 -0.053 0.000 0.622 246 A CB -1.697 17.335 19.000 0.053 0.000 0.831 246 A HN 0.191 nan 8.150 nan 0.000 0.444 247 A N -0.339 122.453 122.820 -0.047 0.000 1.908 247 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 247 A C 2.112 179.717 177.584 0.035 0.000 1.181 247 A CA 1.958 53.999 52.037 0.007 0.000 0.627 247 A CB -0.481 18.541 19.000 0.037 0.000 0.818 247 A HN 0.571 nan 8.150 nan 0.000 0.445 248 K N -0.758 119.646 120.400 0.008 0.000 2.097 248 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 248 K C 2.060 178.658 176.600 -0.003 0.000 1.049 248 K CA 1.212 57.505 56.287 0.010 0.000 0.933 248 K CB -0.051 32.454 32.500 0.008 0.000 0.717 248 K HN 0.374 nan 8.250 nan 0.000 0.442 249 E N 0.676 120.848 120.200 -0.046 0.000 2.112 249 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 249 E C 2.035 178.599 176.600 -0.060 0.000 0.979 249 E CA 0.722 57.096 56.400 -0.045 0.000 0.814 249 E CB 0.103 29.791 29.700 -0.019 0.000 0.762 249 E HN 0.009 nan 8.360 nan 0.000 0.460 250 V N 1.583 121.407 119.914 -0.149 0.000 2.407 250 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 250 V C 2.558 178.756 176.094 0.173 0.000 1.055 250 V CA 1.341 63.645 62.300 0.007 0.000 1.049 250 V CB -0.503 31.317 31.823 -0.004 0.000 0.662 250 V HN 0.208 nan 8.190 nan 0.000 0.455 251 L N 0.303 121.610 121.223 0.140 0.000 2.083 251 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 251 L C 2.331 179.226 176.870 0.041 0.000 1.083 251 L CA 2.091 56.918 54.840 -0.022 0.000 0.752 251 L CB -0.685 41.283 42.059 -0.153 0.000 0.899 251 L HN 0.339 nan 8.230 nan 0.000 0.433 252 E N -0.919 119.306 120.200 0.042 0.000 2.077 252 E HA -0.183 4.166 4.350 -0.000 0.000 0.193 252 E C 2.276 178.904 176.600 0.047 0.000 0.989 252 E CA 1.578 57.998 56.400 0.033 0.000 0.800 252 E CB -0.362 29.354 29.700 0.027 0.000 0.746 252 E HN 0.428 nan 8.360 nan 0.000 0.452 253 V N -0.770 119.194 119.914 0.085 0.000 2.515 253 V HA -0.135 3.985 4.120 -0.000 0.000 0.250 253 V C 1.943 178.101 176.094 0.108 0.000 1.058 253 V CA 1.804 64.154 62.300 0.083 0.000 1.064 253 V CB -0.657 31.224 31.823 0.096 0.000 0.675 253 V HN 0.541 nan 8.190 nan 0.000 0.461 254 W N 0.851 122.131 121.300 -0.032 0.000 2.355 254 W HA -0.066 4.594 4.660 -0.000 0.000 0.309 254 W C 2.041 178.510 176.519 -0.084 0.000 1.206 254 W CA 2.372 59.684 57.345 -0.055 0.000 1.284 254 W CB -0.327 29.098 29.460 -0.059 0.000 1.145 254 W HN 0.285 nan 8.180 nan 0.000 0.502 255 L N 0.266 121.394 121.223 -0.157 0.000 2.056 255 L HA -0.082 4.257 4.340 -0.000 0.000 0.207 255 L C 2.772 179.490 176.870 -0.253 0.000 1.078 255 L CA 1.964 56.610 54.840 -0.323 0.000 0.749 255 L CB -1.574 40.399 42.059 -0.144 0.000 0.901 255 L HN 0.160 nan 8.230 nan 0.000 0.433 256 E N 0.366 120.482 120.200 -0.140 0.000 2.216 256 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 256 E C 2.192 178.735 176.600 -0.095 0.000 0.973 256 E CA 0.846 57.184 56.400 -0.103 0.000 0.851 256 E CB -0.163 29.503 29.700 -0.058 0.000 0.804 256 E HN 0.364 nan 8.360 nan 0.000 0.477 257 R N -1.070 119.384 120.500 -0.077 0.000 2.225 257 R HA 0.190 4.529 4.340 -0.000 0.000 0.194 257 R C 1.797 178.108 176.300 0.017 0.000 0.957 257 R CA 1.412 57.495 56.100 -0.027 0.000 1.042 257 R CB -0.427 29.875 30.300 0.004 0.000 1.004 257 R HN 0.444 nan 8.270 nan 0.000 0.509 258 C N -1.713 117.518 119.300 -0.115 0.000 2.393 258 C HA 0.334 4.794 4.460 -0.000 0.000 0.332 258 C C 2.272 177.071 174.990 -0.318 0.000 1.423 258 C CA -0.162 58.738 59.018 -0.196 0.000 2.097 258 C CB -0.256 27.337 27.740 -0.245 0.000 2.274 258 C HN 0.209 nan 8.230 nan 0.000 0.570 259 V N 1.816 121.403 119.914 -0.544 0.000 2.231 259 V HA 0.060 4.180 4.120 -0.000 0.000 0.240 259 V C 1.680 177.612 176.094 -0.270 0.000 1.039 259 V CA 2.247 64.248 62.300 -0.499 0.000 0.998 259 V CB -1.139 30.244 31.823 -0.733 0.000 0.639 259 V HN 0.637 nan 8.190 nan 0.000 0.451 260 K N 0.600 120.859 120.400 -0.235 0.000 2.485 260 K HA 0.369 4.688 4.320 -0.000 0.000 0.277 260 K C 0.020 176.560 176.600 -0.100 0.000 0.990 260 K CA 0.468 56.667 56.287 -0.145 0.000 0.994 260 K CB 0.211 32.636 32.500 -0.125 0.000 0.906 260 K HN 0.581 nan 8.250 nan 0.000 0.488 268 V N 5.427 125.361 119.914 0.034 0.000 2.488 268 V HA 0.580 4.700 4.120 -0.000 0.000 0.277 268 V C 1.245 177.360 176.094 0.034 0.000 1.046 268 V CA 0.638 62.963 62.300 0.041 0.000 0.986 268 V CB 1.120 32.970 31.823 0.046 0.000 0.989 268 V HN 1.145 nan 8.190 nan 0.000 0.475 269 G N 3.108 111.929 108.800 0.035 0.000 2.491 269 G HA2 0.410 4.370 3.960 -0.000 0.000 0.242 269 G HA3 0.410 4.370 3.960 -0.000 0.000 0.242 269 G C 0.950 175.866 174.900 0.027 0.000 1.266 269 G CA 0.323 45.440 45.100 0.028 0.000 0.844 269 G HN 1.014 nan 8.290 nan 0.000 0.571 270 E N 0.948 121.162 120.200 0.023 0.000 2.086 270 E HA -0.252 4.098 4.350 -0.000 0.000 0.200 270 E C 2.092 178.706 176.600 0.022 0.000 1.012 270 E CA 2.066 58.479 56.400 0.021 0.000 0.812 270 E CB -0.598 29.112 29.700 0.018 0.000 0.743 270 E HN 0.789 nan 8.360 nan 0.000 0.453 271 E N 0.074 120.287 120.200 0.022 0.000 2.208 271 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 271 E C 2.026 178.641 176.600 0.025 0.000 0.988 271 E CA 1.252 57.665 56.400 0.022 0.000 0.828 271 E CB -0.267 29.445 29.700 0.020 0.000 0.763 271 E HN 0.754 nan 8.360 nan 0.000 0.478 272 E N 1.491 121.707 120.200 0.028 0.000 2.072 272 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 272 E C 2.198 178.818 176.600 0.033 0.000 0.985 272 E CA 0.779 57.199 56.400 0.032 0.000 0.801 272 E CB 0.122 29.846 29.700 0.040 0.000 0.750 272 E HN 0.188 nan 8.360 nan 0.000 0.452 273 R N -0.319 120.201 120.500 0.034 0.000 2.092 273 R HA -0.096 4.243 4.340 -0.000 0.000 0.231 273 R C 2.275 178.595 176.300 0.034 0.000 1.119 273 R CA 1.075 57.196 56.100 0.035 0.000 0.970 273 R CB -0.284 30.035 30.300 0.032 0.000 0.864 273 R HN 0.261 nan 8.270 nan 0.000 0.440 274 M N 1.014 120.632 119.600 0.030 0.000 2.175 274 M HA -0.109 4.371 4.480 -0.000 0.000 0.264 274 M C 2.654 178.973 176.300 0.032 0.000 1.063 274 M CA 2.038 57.356 55.300 0.029 0.000 1.119 274 M CB -1.180 31.435 32.600 0.025 0.000 1.377 274 M HN 0.333 nan 8.290 nan 0.000 0.415 275 E N 0.470 120.687 120.200 0.029 0.000 2.047 275 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 275 E C 2.150 178.769 176.600 0.031 0.000 0.987 275 E CA 1.463 57.880 56.400 0.028 0.000 0.799 275 E CB -1.032 28.681 29.700 0.021 0.000 0.752 275 E HN 0.566 nan 8.360 nan 0.000 0.449 276 L N -0.051 121.191 121.223 0.031 0.000 1.971 276 L HA -0.242 4.098 4.340 -0.000 0.000 0.215 276 L C 2.933 179.835 176.870 0.053 0.000 1.072 276 L CA 2.252 57.114 54.840 0.036 0.000 0.758 276 L CB -0.385 41.698 42.059 0.040 0.000 0.889 276 L HN 0.394 nan 8.230 nan 0.000 0.433 277 E N -0.599 119.634 120.200 0.054 0.000 2.085 277 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 277 E C 2.350 178.992 176.600 0.071 0.000 0.994 277 E CA 1.156 57.594 56.400 0.064 0.000 0.801 277 E CB -0.000 29.731 29.700 0.052 0.000 0.743 277 E HN 0.246 nan 8.360 nan 0.000 0.453 278 R N 0.133 120.669 120.500 0.060 0.000 2.073 278 R HA -0.093 4.247 4.340 -0.000 0.000 0.234 278 R C 2.462 178.813 176.300 0.084 0.000 1.134 278 R CA 1.427 57.564 56.100 0.062 0.000 0.952 278 R CB -0.050 30.279 30.300 0.048 0.000 0.850 278 R HN 0.009 nan 8.270 nan 0.000 0.433 279 R N 0.274 120.824 120.500 0.083 0.000 2.075 279 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 279 R C 1.443 177.838 176.300 0.159 0.000 1.126 279 R CA 1.850 58.013 56.100 0.104 0.000 0.963 279 R CB -0.093 30.241 30.300 0.058 0.000 0.858 279 R HN 0.165 nan 8.270 nan 0.000 0.435 280 D N 0.410 120.897 120.400 0.144 0.000 2.123 280 D HA -0.190 4.450 4.640 -0.000 0.000 0.196 280 D C 1.721 178.180 176.300 0.265 0.000 0.992 280 D CA 1.355 55.481 54.000 0.210 0.000 0.833 280 D CB -0.029 40.870 40.800 0.164 0.000 0.954 280 D HN 0.104 nan 8.370 nan 0.000 0.455 281 K N 0.320 120.828 120.400 0.180 0.000 2.057 281 K HA -0.029 4.291 4.320 -0.000 0.000 0.206 281 K C 2.094 178.779 176.600 0.142 0.000 1.050 281 K CA 1.023 57.398 56.287 0.147 0.000 0.935 281 K CB -0.346 32.209 32.500 0.092 0.000 0.715 281 K HN -0.094 nan 8.250 nan 0.000 0.439 282 S N -0.494 115.298 115.700 0.153 0.000 2.370 282 S HA -0.169 4.300 4.470 -0.000 0.000 0.226 282 S C 1.740 176.473 174.600 0.223 0.000 1.033 282 S CA 1.338 59.626 58.200 0.146 0.000 1.011 282 S CB -0.530 62.766 63.200 0.159 0.000 0.852 282 S HN 0.457 nan 8.310 nan 0.000 0.457 283 F N 2.084 122.168 119.950 0.223 0.000 2.069 283 F HA -0.104 4.422 4.527 -0.002 0.000 0.298 283 F C 2.355 178.324 175.800 0.282 0.000 1.113 283 F CA 1.802 60.002 58.000 0.333 0.000 1.214 283 F CB -0.253 38.896 39.000 0.249 0.000 0.978 283 F HN 0.114 nan 8.300 nan 0.000 0.474 284 R N -0.082 120.511 120.500 0.155 0.000 2.081 284 R HA -0.162 4.177 4.340 -0.000 0.000 0.235 284 R C 2.511 178.741 176.300 -0.116 0.000 1.131 284 R CA 1.642 57.780 56.100 0.064 0.000 0.960 284 R CB -0.547 29.948 30.300 0.325 0.000 0.856 284 R HN 0.316 nan 8.270 nan 0.000 0.436 285 R N 1.086 121.543 120.500 -0.071 0.000 2.075 285 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 285 R C 2.074 178.252 176.300 -0.204 0.000 1.126 285 R CA 1.321 57.347 56.100 -0.123 0.000 0.963 285 R CB -0.019 30.237 30.300 -0.073 0.000 0.858 285 R HN -0.018 nan 8.270 nan 0.000 0.435 286 K N 0.588 120.834 120.400 -0.256 0.000 2.057 286 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 286 K C 2.138 178.501 176.600 -0.394 0.000 1.050 286 K CA 1.810 57.851 56.287 -0.410 0.000 0.935 286 K CB -0.148 31.897 32.500 -0.759 0.000 0.715 286 K HN 0.346 nan 8.250 nan 0.000 0.439 287 S N 1.242 116.716 115.700 -0.378 0.000 2.383 287 S HA -0.162 4.307 4.470 -0.000 0.000 0.227 287 S C 2.193 176.625 174.600 -0.279 0.000 1.026 287 S CA 1.254 59.273 58.200 -0.301 0.000 0.981 287 S CB -0.814 62.120 63.200 -0.444 0.000 0.818 287 S HN 0.367 nan 8.310 nan 0.000 0.472 288 I N 1.879 122.252 120.570 -0.328 0.000 2.286 288 I HA 0.106 4.276 4.170 -0.000 0.000 0.248 288 I C 2.573 178.529 176.117 -0.268 0.000 1.115 288 I CA 1.733 62.827 61.300 -0.344 0.000 1.392 288 I CB -1.599 36.162 38.000 -0.399 0.000 1.065 288 I HN 0.355 nan 8.210 nan 0.000 0.418 289 E N 1.511 121.573 120.200 -0.230 0.000 2.110 289 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 289 E C 1.747 178.253 176.600 -0.156 0.000 0.988 289 E CA 1.822 58.113 56.400 -0.181 0.000 0.804 289 E CB -1.044 28.550 29.700 -0.176 0.000 0.745 289 E HN 0.715 nan 8.360 nan 0.000 0.458 290 D N 0.450 120.752 120.400 -0.163 0.000 2.183 290 D HA -0.053 4.587 4.640 -0.000 0.000 0.205 290 D C 1.186 177.432 176.300 -0.090 0.000 0.962 290 D CA 1.231 55.165 54.000 -0.109 0.000 0.849 290 D CB -0.050 40.698 40.800 -0.086 0.000 0.978 290 D HN 0.401 nan 8.370 nan 0.000 0.488 291 D N -0.486 119.834 120.400 -0.132 0.000 2.324 291 D HA 0.102 4.742 4.640 -0.000 0.000 0.212 291 D C 2.106 178.270 176.300 -0.226 0.000 0.984 291 D CA 0.279 54.201 54.000 -0.131 0.000 0.885 291 D CB 0.584 41.305 40.800 -0.131 0.000 0.996 291 D HN 0.202 nan 8.370 nan 0.000 0.505 292 L N 0.188 121.219 121.223 -0.320 0.000 2.515 292 L HA 0.119 4.459 4.340 -0.000 0.000 0.202 292 L C 0.897 177.656 176.870 -0.185 0.000 1.056 292 L CA 0.264 54.816 54.840 -0.479 0.000 0.847 292 L CB 0.162 41.810 42.059 -0.686 0.000 1.131 292 L HN -0.245 nan 8.230 nan 0.000 0.484 293 D N 0.616 120.928 120.400 -0.148 0.000 2.379 293 D HA -0.028 4.612 4.640 -0.000 0.000 0.243 293 D C 1.398 177.683 176.300 -0.025 0.000 1.088 293 D CA 0.975 54.930 54.000 -0.075 0.000 0.925 293 D CB 0.730 41.475 40.800 -0.092 0.000 0.888 293 D HN 0.190 nan 8.370 nan 0.000 0.529 294 L N -1.163 120.059 121.223 -0.002 0.000 3.122 294 L HA 0.048 4.387 4.340 -0.000 0.000 0.296 294 L C 1.481 178.394 176.870 0.072 0.000 1.040 294 L CA 0.303 55.159 54.840 0.027 0.000 1.164 294 L CB 0.495 42.558 42.059 0.006 0.000 1.990 294 L HN -0.318 nan 8.230 nan 0.000 0.579 295 Q N -1.147 118.712 119.800 0.100 0.000 2.212 295 Q HA 0.147 4.487 4.340 -0.000 0.000 0.199 295 Q C 1.800 178.012 176.000 0.354 0.000 0.950 295 Q CA 1.539 57.446 55.803 0.173 0.000 0.863 295 Q CB -0.023 28.813 28.738 0.164 0.000 0.944 295 Q HN 0.425 nan 8.270 nan 0.000 0.465 296 F N 0.356 120.377 119.950 0.118 0.000 2.149 296 F HA -0.041 4.486 4.527 0.000 0.000 0.294 296 F C -0.698 175.231 175.800 0.214 0.000 1.095 296 F CA 0.130 58.283 58.000 0.256 0.000 1.276 296 F CB -0.703 38.412 39.000 0.192 0.000 1.023 296 F HN 0.101 nan 8.300 nan 0.000 0.480 297 P HA -0.197 nan 4.420 nan 0.000 0.216 297 P C 1.633 178.993 177.300 0.101 0.000 1.150 297 P CA 2.399 65.591 63.100 0.154 0.000 0.837 297 P CB -0.249 31.509 31.700 0.097 0.000 0.786 298 R N -0.377 120.174 120.500 0.085 0.000 2.066 298 R HA 0.014 4.354 4.340 -0.000 0.000 0.232 298 R C 2.186 178.454 176.300 -0.053 0.000 1.131 298 R CA 1.966 58.078 56.100 0.021 0.000 0.955 298 R CB -2.091 28.222 30.300 0.021 0.000 0.851 298 R HN 0.205 nan 8.270 nan 0.000 0.432 299 M N -1.198 118.330 119.600 -0.119 0.000 2.254 299 M HA 0.154 4.634 4.480 -0.000 0.000 0.265 299 M C 1.140 177.061 176.300 -0.632 0.000 1.066 299 M CA 1.613 56.636 55.300 -0.463 0.000 1.123 299 M CB 0.224 32.365 32.600 -0.765 0.000 1.388 299 M HN 0.428 nan 8.290 nan 0.000 0.425 300 F N -0.788 119.147 119.950 -0.025 0.000 2.784 300 F HA 0.403 4.930 4.527 -0.001 0.000 0.323 300 F C 1.062 176.856 175.800 -0.012 0.000 1.085 300 F CA 0.076 58.060 58.000 -0.027 0.000 1.196 300 F CB 0.639 39.606 39.000 -0.055 0.000 1.053 300 F HN 0.184 nan 8.300 nan 0.000 0.578 301 G N 1.077 109.954 108.800 0.128 0.000 2.690 301 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.686 301 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.686 301 G C -0.063 174.885 174.900 0.080 0.000 1.277 301 G CA -0.604 44.545 45.100 0.082 0.000 0.799 301 G HN 0.120 nan 8.290 nan 0.000 0.613 302 E N 0.042 120.270 120.200 0.046 0.000 2.285 302 E HA 0.084 4.434 4.350 -0.000 0.000 0.194 302 E C 2.117 178.723 176.600 0.010 0.000 0.997 302 E CA 1.457 57.877 56.400 0.032 0.000 0.845 302 E CB 0.056 29.768 29.700 0.020 0.000 0.782 302 E HN 0.720 nan 8.360 nan 0.000 0.491 303 E N 0.487 120.690 120.200 0.005 0.000 2.015 303 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 303 E C 1.789 178.363 176.600 -0.043 0.000 0.991 303 E CA 1.491 57.882 56.400 -0.016 0.000 0.802 303 E CB -0.340 29.355 29.700 -0.008 0.000 0.759 303 E HN 0.078 nan 8.360 nan 0.000 0.447 304 V N 0.652 120.545 119.914 -0.036 0.000 2.427 304 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 304 V C 2.427 178.392 176.094 -0.214 0.000 1.051 304 V CA 1.767 63.997 62.300 -0.116 0.000 1.048 304 V CB -0.577 31.220 31.823 -0.044 0.000 0.666 304 V HN 0.276 nan 8.190 nan 0.000 0.456 305 S N -0.067 115.582 115.700 -0.085 0.000 2.343 305 S HA -0.200 4.270 4.470 -0.000 0.000 0.219 305 S C 2.258 176.830 174.600 -0.047 0.000 1.033 305 S CA 1.697 59.878 58.200 -0.032 0.000 1.014 305 S CB -0.442 62.831 63.200 0.122 0.000 0.915 305 S HN 0.541 nan 8.310 nan 0.000 0.435 306 S N 1.579 117.259 115.700 -0.033 0.000 2.389 306 S HA -0.247 4.223 4.470 -0.000 0.000 0.231 306 S C 2.025 176.595 174.600 -0.051 0.000 1.052 306 S CA 1.937 60.116 58.200 -0.034 0.000 1.053 306 S CB -0.318 62.859 63.200 -0.038 0.000 0.886 306 S HN 0.672 nan 8.310 nan 0.000 0.456 307 R N 0.318 120.756 120.500 -0.103 0.000 2.119 307 R HA 0.126 4.466 4.340 -0.000 0.000 0.222 307 R C 1.897 178.117 176.300 -0.134 0.000 1.088 307 R CA 0.980 57.011 56.100 -0.115 0.000 0.984 307 R CB -0.552 29.665 30.300 -0.138 0.000 0.884 307 R HN 0.240 nan 8.270 nan 0.000 0.447 308 V N 1.061 120.825 119.914 -0.251 0.000 2.323 308 V HA -0.149 3.971 4.120 -0.000 0.000 0.244 308 V C 2.408 178.414 176.094 -0.147 0.000 1.041 308 V CA 1.324 63.423 62.300 -0.335 0.000 1.025 308 V CB 0.018 31.376 31.823 -0.775 0.000 0.656 308 V HN 0.178 nan 8.190 nan 0.000 0.451 309 V N 0.080 119.947 119.914 -0.078 0.000 2.287 309 V HA -0.352 3.768 4.120 -0.000 0.000 0.248 309 V C 2.393 178.437 176.094 -0.083 0.000 1.053 309 V CA 2.712 64.967 62.300 -0.075 0.000 1.027 309 V CB -0.912 30.883 31.823 -0.047 0.000 0.646 309 V HN 0.746 nan 8.190 nan 0.000 0.447 310 H N 0.478 119.475 119.070 -0.121 0.000 2.319 310 H HA -0.141 4.415 4.556 -0.000 0.000 0.299 310 H C 2.156 177.419 175.328 -0.109 0.000 1.092 310 H CA 2.011 57.996 56.048 -0.106 0.000 1.302 310 H CB -0.195 29.513 29.762 -0.091 0.000 1.373 310 H HN 0.370 nan 8.280 nan 0.000 0.497 311 A N 0.462 123.281 122.820 -0.001 0.000 1.933 311 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 311 A C 2.527 180.037 177.584 -0.124 0.000 1.175 311 A CA 1.657 53.659 52.037 -0.058 0.000 0.628 311 A CB -0.742 18.228 19.000 -0.050 0.000 0.814 311 A HN 0.537 nan 8.150 nan 0.000 0.444 312 I N -0.703 119.784 120.570 -0.138 0.000 2.163 312 I HA -0.245 3.925 4.170 -0.000 0.000 0.240 312 I C 2.479 178.480 176.117 -0.193 0.000 1.081 312 I CA 1.474 62.676 61.300 -0.164 0.000 1.353 312 I CB -0.255 37.593 38.000 -0.254 0.000 1.054 312 I HN 0.271 nan 8.210 nan 0.000 0.407 313 K N 0.450 120.701 120.400 -0.248 0.000 2.044 313 K HA -0.300 4.020 4.320 -0.000 0.000 0.210 313 K C 2.048 178.536 176.600 -0.187 0.000 1.049 313 K CA 2.075 58.227 56.287 -0.225 0.000 0.927 313 K CB -0.269 32.085 32.500 -0.244 0.000 0.713 313 K HN 0.351 nan 8.250 nan 0.000 0.443 314 E N 0.608 120.650 120.200 -0.263 0.000 2.051 314 E HA -0.210 4.139 4.350 -0.000 0.000 0.192 314 E C 1.948 178.443 176.600 -0.175 0.000 0.991 314 E CA 1.166 57.427 56.400 -0.231 0.000 0.799 314 E CB -0.069 29.475 29.700 -0.260 0.000 0.748 314 E HN 0.328 nan 8.360 nan 0.000 0.449 315 A N 0.214 122.918 122.820 -0.194 0.000 1.902 315 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 315 A C 1.864 179.148 177.584 -0.500 0.000 1.181 315 A CA 1.144 52.974 52.037 -0.344 0.000 0.623 315 A CB -0.808 17.960 19.000 -0.387 0.000 0.818 315 A HN 0.420 nan 8.150 nan 0.000 0.443 316 F N -0.486 119.152 119.950 -0.520 0.000 2.811 316 F HA 0.262 4.789 4.527 -0.001 0.000 0.301 316 F C 1.826 177.543 175.800 -0.137 0.000 1.151 316 F CA 0.634 58.429 58.000 -0.341 0.000 1.412 316 F CB 0.133 38.982 39.000 -0.252 0.000 1.113 316 F HN 0.396 nan 8.300 nan 0.000 0.579 317 G N 1.252 110.046 108.800 -0.010 0.000 2.176 317 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.252 317 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.252 317 G C 0.024 174.924 174.900 -0.001 0.000 1.024 317 G CA 0.266 45.360 45.100 -0.010 0.000 0.755 317 G HN 0.418 nan 8.290 nan 0.000 0.507 318 V N 0.000 119.903 119.914 -0.019 0.000 2.409 318 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 318 V CA 0.000 62.278 62.300 -0.036 0.000 1.235 318 V CB 0.000 31.802 31.823 -0.034 0.000 1.184 318 V HN 0.000 nan 8.190 nan 0.000 0.556