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 2j7v_1_B DATA FIRST_RESID 11 DATA SEQUENCE LPPERPLTNL QQQIQQLVSR QPNLTAGLYF FNLDSGASLN VGGDQVFPAA DATA SEQUENCE STIKFPILVA FFKAVDEGRV TLQERLTMRP DLIAPEAGTL QYQKPNSQYA DATA SEQUENCE ALEVAELMIT ISDNTATNMI IDRLGGAAEL NQQFQEWGLE NTVINNPLPD DATA SEQUENCE MKGTNTTSPR DLATLMLKIG QGEILSPRSR DRLLDIMRRT VTNTLLPAGL DATA SEQUENCE GKGATIAHKT GDIGIVVGDA GMVDMPNGQR YVAAMMVKRP YNDPRGSELI DATA SEQUENCE RQVSRMVYQA FEKLS 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.964 176.870 0.157 0.000 1.165 11 L CA 0.000 54.930 54.840 0.150 0.000 0.813 11 L CB 0.000 42.174 42.059 0.192 0.000 0.961 12 P HA 0.525 nan 4.420 nan 0.000 0.274 12 P C -2.783 174.660 177.300 0.238 0.000 1.246 12 P CA -1.040 62.148 63.100 0.147 0.000 0.795 12 P CB -0.055 31.689 31.700 0.073 0.000 1.006 13 P HA 0.164 nan 4.420 nan 0.000 0.274 13 P C -0.394 177.066 177.300 0.266 0.000 1.246 13 P CA -0.259 62.941 63.100 0.167 0.000 0.795 13 P CB 0.717 32.476 31.700 0.098 0.000 1.006 14 E N 0.883 121.237 120.200 0.258 0.000 2.465 14 E HA 0.030 4.380 4.350 0.000 0.000 0.260 14 E C 0.066 176.778 176.600 0.188 0.000 0.980 14 E CA 0.459 57.047 56.400 0.313 0.000 0.927 14 E CB 0.170 30.015 29.700 0.241 0.000 0.934 14 E HN 0.252 nan 8.360 nan 0.000 0.459 15 R N 4.143 124.739 120.500 0.161 0.000 2.487 15 R HA 0.248 4.588 4.340 0.000 0.000 0.288 15 R C -2.563 173.784 176.300 0.078 0.000 1.394 15 R CA -2.063 54.090 56.100 0.088 0.000 1.155 15 R CB 1.048 31.376 30.300 0.047 0.000 1.156 15 R HN 0.312 nan 8.270 nan 0.000 0.553 16 P HA -0.084 nan 4.420 nan 0.000 0.261 16 P C -0.235 177.089 177.300 0.040 0.000 1.183 16 P CA 0.227 63.367 63.100 0.067 0.000 0.761 16 P CB 0.641 32.380 31.700 0.065 0.000 0.785 17 L N 3.742 124.983 121.223 0.029 0.000 2.404 17 L HA 0.040 4.380 4.340 0.000 0.000 0.277 17 L C 1.823 178.685 176.870 -0.013 0.000 1.184 17 L CA 0.050 54.893 54.840 0.004 0.000 1.013 17 L CB -0.268 41.785 42.059 -0.009 0.000 1.318 17 L HN 0.518 nan 8.230 nan 0.000 0.435 18 T N -1.468 113.084 114.554 -0.004 0.000 2.821 18 T HA -0.162 4.188 4.350 0.000 0.000 0.267 18 T C 1.351 176.041 174.700 -0.017 0.000 1.046 18 T CA 1.418 63.516 62.100 -0.003 0.000 1.139 18 T CB -0.186 68.684 68.868 0.005 0.000 0.871 18 T HN 0.566 nan 8.240 nan 0.000 0.454 19 N N 0.947 119.632 118.700 -0.025 0.000 2.120 19 N HA 0.005 4.745 4.740 0.000 0.000 0.188 19 N C 1.748 177.229 175.510 -0.049 0.000 1.024 19 N CA 1.096 54.127 53.050 -0.032 0.000 0.852 19 N CB -0.273 38.194 38.487 -0.034 0.000 1.003 19 N HN 0.173 nan 8.380 nan 0.000 0.424 20 L N 1.506 122.687 121.223 -0.070 0.000 2.056 20 L HA -0.118 4.222 4.340 0.000 0.000 0.207 20 L C 2.323 179.135 176.870 -0.096 0.000 1.078 20 L CA 1.581 56.358 54.840 -0.106 0.000 0.749 20 L CB -0.639 41.321 42.059 -0.165 0.000 0.901 20 L HN 0.179 nan 8.230 nan 0.000 0.433 21 Q N -0.920 118.838 119.800 -0.071 0.000 2.061 21 Q HA -0.289 4.051 4.340 0.000 0.000 0.204 21 Q C 2.246 178.231 176.000 -0.024 0.000 0.984 21 Q CA 2.195 57.972 55.803 -0.043 0.000 0.846 21 Q CB -0.131 28.600 28.738 -0.011 0.000 0.902 21 Q HN 0.634 nan 8.270 nan 0.000 0.421 22 Q N -0.170 119.618 119.800 -0.019 0.000 2.112 22 Q HA -0.266 4.074 4.340 0.000 0.000 0.206 22 Q C 2.173 178.161 176.000 -0.020 0.000 0.987 22 Q CA 2.008 57.803 55.803 -0.013 0.000 0.858 22 Q CB -0.063 28.667 28.738 -0.012 0.000 0.905 22 Q HN 0.482 nan 8.270 nan 0.000 0.420 23 Q N 0.003 119.781 119.800 -0.036 0.000 2.050 23 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 23 Q C 2.107 178.083 176.000 -0.041 0.000 0.980 23 Q CA 1.151 56.929 55.803 -0.041 0.000 0.840 23 Q CB -0.066 28.637 28.738 -0.060 0.000 0.898 23 Q HN 0.433 nan 8.270 nan 0.000 0.424 24 I N 0.336 120.876 120.570 -0.051 0.000 2.252 24 I HA -0.296 3.874 4.170 0.000 0.000 0.245 24 I C 2.563 178.674 176.117 -0.009 0.000 1.102 24 I CA 1.070 62.344 61.300 -0.043 0.000 1.385 24 I CB -0.161 37.801 38.000 -0.064 0.000 1.064 24 I HN 0.218 nan 8.210 nan 0.000 0.414 25 Q N 0.981 120.781 119.800 0.001 0.000 2.061 25 Q HA -0.302 4.038 4.340 0.000 0.000 0.204 25 Q C 2.126 178.133 176.000 0.012 0.000 0.984 25 Q CA 1.950 57.763 55.803 0.016 0.000 0.846 25 Q CB -0.226 28.524 28.738 0.019 0.000 0.902 25 Q HN 0.345 nan 8.270 nan 0.000 0.421 26 Q N -0.566 119.236 119.800 0.002 0.000 2.084 26 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 26 Q C 1.879 177.879 176.000 0.001 0.000 0.978 26 Q CA 1.584 57.388 55.803 0.001 0.000 0.844 26 Q CB -0.460 28.275 28.738 -0.005 0.000 0.898 26 Q HN 0.488 nan 8.270 nan 0.000 0.426 27 L N -0.327 120.893 121.223 -0.004 0.000 2.017 27 L HA -0.136 4.205 4.340 0.000 0.000 0.208 27 L C 2.231 179.105 176.870 0.007 0.000 1.073 27 L CA 2.028 56.865 54.840 -0.004 0.000 0.745 27 L CB -0.848 41.202 42.059 -0.014 0.000 0.894 27 L HN 0.307 nan 8.230 nan 0.000 0.432 28 V N -3.712 116.212 119.914 0.015 0.000 2.407 28 V HA -0.168 3.952 4.120 0.000 0.000 0.248 28 V C 2.202 178.313 176.094 0.029 0.000 1.055 28 V CA 1.999 64.316 62.300 0.028 0.000 1.049 28 V CB -1.241 30.609 31.823 0.044 0.000 0.662 28 V HN 0.468 nan 8.190 nan 0.000 0.455 29 S N 1.282 116.997 115.700 0.025 0.000 2.515 29 S HA -0.016 4.454 4.470 0.000 0.000 0.231 29 S C 1.784 176.395 174.600 0.019 0.000 0.987 29 S CA 1.178 59.392 58.200 0.024 0.000 0.936 29 S CB -0.416 62.797 63.200 0.021 0.000 0.766 29 S HN 0.902 nan 8.310 nan 0.000 0.528 30 R N 0.582 121.090 120.500 0.015 0.000 2.320 30 R HA 0.238 4.578 4.340 0.000 0.000 0.211 30 R C -0.093 176.216 176.300 0.014 0.000 0.931 30 R CA 0.191 56.298 56.100 0.012 0.000 1.071 30 R CB -0.121 30.183 30.300 0.007 0.000 1.025 30 R HN 0.112 nan 8.270 nan 0.000 0.495 31 Q N 1.192 121.003 119.800 0.019 0.000 2.849 31 Q HA 0.243 4.583 4.340 0.000 0.000 0.289 31 Q C -1.974 174.043 176.000 0.027 0.000 1.012 31 Q CA -2.129 53.687 55.803 0.022 0.000 0.899 31 Q CB 1.845 30.597 28.738 0.023 0.000 1.235 31 Q HN 0.115 nan 8.270 nan 0.000 0.457 32 P HA -0.095 nan 4.420 nan 0.000 0.226 32 P C -0.079 177.239 177.300 0.030 0.000 1.153 32 P CA 0.933 64.049 63.100 0.027 0.000 0.777 32 P CB 0.472 32.185 31.700 0.021 0.000 0.794 33 N N -0.793 117.924 118.700 0.030 0.000 2.461 33 N HA 0.080 4.820 4.740 0.000 0.000 0.188 33 N C 0.390 175.925 175.510 0.040 0.000 1.134 33 N CA 0.088 53.157 53.050 0.033 0.000 0.878 33 N CB -0.155 38.350 38.487 0.031 0.000 0.972 33 N HN 0.175 nan 8.380 nan 0.000 0.456 34 L N 0.134 121.383 121.223 0.043 0.000 2.322 34 L HA 0.406 4.746 4.340 0.000 0.000 0.279 34 L C -0.182 176.732 176.870 0.074 0.000 1.036 34 L CA -0.476 54.397 54.840 0.056 0.000 0.807 34 L CB 1.767 43.854 42.059 0.047 0.000 1.226 34 L HN -0.094 nan 8.230 nan 0.000 0.433 35 T N 2.123 116.743 114.554 0.110 0.000 2.833 35 T HA 0.617 4.967 4.350 0.000 0.000 0.297 35 T C -0.210 174.643 174.700 0.256 0.000 1.015 35 T CA -0.441 61.752 62.100 0.154 0.000 0.963 35 T CB 1.483 70.429 68.868 0.131 0.000 0.955 35 T HN 0.674 nan 8.240 nan 0.000 0.449 36 A N 2.482 125.430 122.820 0.214 0.000 2.337 36 A HA 0.968 5.288 4.320 0.000 0.000 0.331 36 A C 0.217 177.961 177.584 0.267 0.000 1.137 36 A CA -0.844 51.300 52.037 0.179 0.000 0.807 36 A CB 1.351 20.405 19.000 0.089 0.000 1.250 36 A HN 0.942 nan 8.150 nan 0.000 0.468 37 G N 0.274 109.139 108.800 0.108 0.000 2.732 37 G HA2 0.674 4.634 3.960 0.000 0.000 0.295 37 G HA3 0.674 4.634 3.960 0.000 0.000 0.295 37 G C -1.224 173.685 174.900 0.016 0.000 1.456 37 G CA -0.342 44.854 45.100 0.160 0.000 1.050 37 G HN 1.607 nan 8.290 nan 0.000 0.525 38 L N 0.021 121.321 121.223 0.128 0.000 2.466 38 L HA 0.905 5.245 4.340 0.000 0.000 0.258 38 L C -1.670 175.352 176.870 0.252 0.000 0.973 38 L CA -1.473 53.457 54.840 0.150 0.000 0.826 38 L CB 2.183 44.387 42.059 0.241 0.000 1.372 38 L HN 0.480 nan 8.230 nan 0.000 0.409 39 Y N 2.167 122.491 120.300 0.041 0.000 2.396 39 Y HA 0.803 5.353 4.550 0.000 0.000 0.332 39 Y C -2.036 173.863 175.900 -0.002 0.000 1.034 39 Y CA -0.975 57.183 58.100 0.097 0.000 1.057 39 Y CB 1.727 40.217 38.460 0.050 0.000 1.220 39 Y HN 0.600 nan 8.280 nan 0.000 0.440 40 F N 6.568 126.223 119.950 -0.490 0.000 2.576 40 F HA 0.623 5.150 4.527 -0.000 0.000 0.313 40 F C -1.368 174.258 175.800 -0.291 0.000 1.078 40 F CA -1.175 56.706 58.000 -0.198 0.000 0.921 40 F CB 2.081 41.058 39.000 -0.037 0.000 1.232 40 F HN 0.375 nan 8.300 nan 0.000 0.459 41 F N 3.373 123.347 119.950 0.041 0.000 2.630 41 F HA 0.358 4.885 4.527 -0.000 0.000 0.325 41 F C -1.182 174.679 175.800 0.102 0.000 1.184 41 F CA -0.720 57.299 58.000 0.031 0.000 1.011 41 F CB 1.067 40.120 39.000 0.088 0.000 1.268 41 F HN 0.428 nan 8.300 nan 0.000 0.480 42 N N 6.159 124.418 118.700 -0.735 0.000 2.408 42 N HA 0.149 4.889 4.740 0.000 0.000 0.257 42 N C 0.537 175.462 175.510 -0.977 0.000 1.064 42 N CA -0.127 52.454 53.050 -0.782 0.000 0.952 42 N CB 1.249 39.052 38.487 -1.140 0.000 1.093 42 N HN 0.790 nan 8.380 nan 0.000 0.490 43 L N 2.969 123.875 121.223 -0.527 0.000 2.353 43 L HA -0.068 4.272 4.340 0.000 0.000 0.220 43 L C 1.709 178.439 176.870 -0.233 0.000 1.133 43 L CA 1.220 55.884 54.840 -0.294 0.000 0.798 43 L CB -0.197 41.847 42.059 -0.024 0.000 0.922 43 L HN 0.557 nan 8.230 nan 0.000 0.445 44 D N -1.673 118.562 120.400 -0.276 0.000 2.259 44 D HA -0.005 4.635 4.640 0.000 0.000 0.216 44 D C 2.079 178.254 176.300 -0.208 0.000 0.961 44 D CA 1.454 55.338 54.000 -0.194 0.000 0.878 44 D CB 0.297 40.993 40.800 -0.173 0.000 1.009 44 D HN 0.417 nan 8.370 nan 0.000 0.490 45 S N -0.808 114.709 115.700 -0.306 0.000 2.502 45 S HA 0.286 4.757 4.470 0.000 0.000 0.215 45 S C 1.806 176.265 174.600 -0.234 0.000 1.009 45 S CA 0.775 58.825 58.200 -0.249 0.000 0.908 45 S CB 0.907 63.933 63.200 -0.289 0.000 0.801 45 S HN 0.253 nan 8.310 nan 0.000 0.505 46 G N 1.538 110.111 108.800 -0.379 0.000 2.189 46 G HA2 -0.212 3.748 3.960 0.000 0.000 0.267 46 G HA3 -0.212 3.748 3.960 0.000 0.000 0.267 46 G C 0.377 175.159 174.900 -0.196 0.000 0.975 46 G CA 0.123 45.046 45.100 -0.294 0.000 0.644 46 G HN 1.446 nan 8.290 nan 0.000 0.537 47 A N 0.184 122.840 122.820 -0.274 0.000 2.548 47 A HA 0.565 4.885 4.320 0.000 0.000 0.247 47 A C 0.887 178.466 177.584 -0.009 0.000 1.067 47 A CA 1.362 53.336 52.037 -0.106 0.000 0.757 47 A CB 0.114 19.067 19.000 -0.079 0.000 0.996 47 A HN 2.082 nan 8.150 nan 0.000 0.504 48 S N 2.179 117.944 115.700 0.108 0.000 2.548 48 S HA 0.817 5.287 4.470 0.000 0.000 0.286 48 S C -0.888 173.752 174.600 0.066 0.000 1.098 48 S CA -0.779 57.498 58.200 0.128 0.000 0.930 48 S CB 1.312 64.647 63.200 0.224 0.000 1.070 48 S HN 0.644 nan 8.310 nan 0.000 0.480 49 L N 2.270 123.502 121.223 0.016 0.000 2.410 49 L HA 0.639 4.979 4.340 0.000 0.000 0.270 49 L C -0.961 175.950 176.870 0.069 0.000 0.983 49 L CA -0.612 54.246 54.840 0.030 0.000 0.822 49 L CB 2.137 44.181 42.059 -0.024 0.000 1.285 49 L HN 0.794 nan 8.230 nan 0.000 0.409 50 N N 2.688 121.472 118.700 0.140 0.000 2.571 50 N HA 0.378 5.118 4.740 0.000 0.000 0.286 50 N C -1.914 173.703 175.510 0.178 0.000 1.138 50 N CA -0.166 53.029 53.050 0.241 0.000 0.859 50 N CB 2.193 40.877 38.487 0.330 0.000 1.414 50 N HN 0.245 nan 8.380 nan 0.000 0.529 51 V N 2.138 122.158 119.914 0.176 0.000 2.385 51 V HA 0.531 4.651 4.120 0.000 0.000 0.277 51 V C 1.133 177.324 176.094 0.161 0.000 1.012 51 V CA -0.113 62.269 62.300 0.137 0.000 0.832 51 V CB 0.986 32.872 31.823 0.105 0.000 1.028 51 V HN 0.848 nan 8.190 nan 0.000 0.436 52 G N 3.705 112.600 108.800 0.158 0.000 2.179 52 G HA2 -0.242 3.718 3.960 0.000 0.000 0.257 52 G HA3 -0.242 3.718 3.960 0.000 0.000 0.257 52 G C 1.036 176.076 174.900 0.235 0.000 1.010 52 G CA 0.629 45.842 45.100 0.188 0.000 0.736 52 G HN 1.191 nan 8.290 nan 0.000 0.513 53 G N -0.440 108.490 108.800 0.216 0.000 2.443 53 G HA2 0.036 3.996 3.960 0.000 0.000 0.219 53 G HA3 0.036 3.996 3.960 0.000 0.000 0.219 53 G C 1.019 176.009 174.900 0.150 0.000 1.131 53 G CA 1.248 46.483 45.100 0.225 0.000 0.775 53 G HN 0.520 nan 8.290 nan 0.000 0.547 54 D N 0.042 120.514 120.400 0.120 0.000 2.340 54 D HA 0.064 4.704 4.640 0.000 0.000 0.217 54 D C 0.573 176.924 176.300 0.086 0.000 1.081 54 D CA 0.147 54.188 54.000 0.068 0.000 0.842 54 D CB 0.390 41.208 40.800 0.030 0.000 0.934 54 D HN 0.231 nan 8.370 nan 0.000 0.511 55 Q N 0.798 120.684 119.800 0.144 0.000 2.354 55 Q HA 0.220 4.560 4.340 0.000 0.000 0.244 55 Q C 0.202 176.259 176.000 0.095 0.000 0.969 55 Q CA -0.282 55.559 55.803 0.064 0.000 0.885 55 Q CB 2.135 30.869 28.738 -0.007 0.000 1.241 55 Q HN -0.074 nan 8.270 nan 0.000 0.461 56 V N 2.715 122.588 119.914 -0.068 0.000 2.607 56 V HA 0.412 4.532 4.120 0.000 0.000 0.289 56 V C -0.279 175.687 176.094 -0.213 0.000 1.053 56 V CA -0.095 62.194 62.300 -0.019 0.000 0.996 56 V CB 0.223 32.027 31.823 -0.031 0.000 0.995 56 V HN 0.516 nan 8.190 nan 0.000 0.476 57 F N 2.943 122.900 119.950 0.012 0.000 2.613 57 F HA 0.556 5.083 4.527 -0.000 0.000 0.314 57 F C -2.443 173.363 175.800 0.010 0.000 1.075 57 F CA -2.577 55.430 58.000 0.012 0.000 0.945 57 F CB 2.068 41.076 39.000 0.013 0.000 1.310 57 F HN 0.287 nan 8.300 nan 0.000 0.467 58 P HA 0.064 nan 4.420 nan 0.000 0.262 58 P C -0.258 177.120 177.300 0.130 0.000 1.182 58 P CA 0.434 63.612 63.100 0.129 0.000 0.761 58 P CB 0.784 32.544 31.700 0.099 0.000 0.795 59 A N 4.194 127.065 122.820 0.086 0.000 2.021 59 A HA 0.332 4.652 4.320 0.000 0.000 0.216 59 A C 1.226 178.833 177.584 0.038 0.000 1.163 59 A CA 1.346 53.419 52.037 0.060 0.000 0.676 59 A CB -1.105 17.920 19.000 0.042 0.000 0.818 59 A HN 0.703 nan 8.150 nan 0.000 0.453 60 A N -1.257 121.585 122.820 0.037 0.000 5.813 60 A HA -0.258 4.063 4.320 0.000 0.000 0.291 60 A C 1.496 179.093 177.584 0.023 0.000 1.970 60 A CA 1.337 53.388 52.037 0.023 0.000 0.717 60 A CB -1.860 17.144 19.000 0.008 0.000 1.222 60 A HN 0.953 nan 8.150 nan 0.000 0.377 61 S N 0.281 115.990 115.700 0.015 0.000 2.547 61 S HA 0.009 4.479 4.470 0.000 0.000 0.235 61 S C 1.884 176.501 174.600 0.027 0.000 0.980 61 S CA 1.792 60.002 58.200 0.017 0.000 0.941 61 S CB -0.783 62.421 63.200 0.006 0.000 0.763 61 S HN 1.593 nan 8.310 nan 0.000 0.532 62 T N 0.096 114.668 114.554 0.030 0.000 2.929 62 T HA -0.014 4.336 4.350 0.000 0.000 0.271 62 T C 1.567 176.309 174.700 0.070 0.000 1.085 62 T CA 0.626 62.759 62.100 0.054 0.000 1.125 62 T CB -0.509 68.386 68.868 0.045 0.000 0.874 62 T HN 0.352 nan 8.240 nan 0.000 0.494 63 I N 0.873 121.463 120.570 0.034 0.000 2.756 63 I HA -0.011 4.159 4.170 0.000 0.000 0.262 63 I C 2.191 178.325 176.117 0.028 0.000 1.225 63 I CA 1.093 62.393 61.300 -0.000 0.000 1.472 63 I CB -0.168 37.845 38.000 0.021 0.000 1.094 63 I HN 0.157 nan 8.210 nan 0.000 0.454 64 K N -0.443 119.997 120.400 0.066 0.000 2.283 64 K HA -0.179 4.141 4.320 0.000 0.000 0.202 64 K C 1.909 178.596 176.600 0.145 0.000 1.048 64 K CA 1.254 57.590 56.287 0.082 0.000 0.948 64 K CB -0.314 32.215 32.500 0.048 0.000 0.742 64 K HN 0.321 nan 8.250 nan 0.000 0.458 65 F N 2.668 122.615 119.950 -0.005 0.000 2.060 65 F HA -0.037 4.490 4.527 0.000 0.000 0.295 65 F C -1.294 174.526 175.800 0.034 0.000 1.120 65 F CA 0.310 58.313 58.000 0.004 0.000 1.205 65 F CB -1.414 37.570 39.000 -0.026 0.000 0.986 65 F HN -0.099 nan 8.300 nan 0.000 0.470 66 P HA -0.218 nan 4.420 nan 0.000 0.217 66 P C 2.121 179.501 177.300 0.133 0.000 1.151 66 P CA 2.352 65.210 63.100 -0.404 0.000 0.849 66 P CB -0.242 30.978 31.700 -0.801 0.000 0.787 67 I N -1.849 118.832 120.570 0.185 0.000 2.286 67 I HA -0.217 3.953 4.170 0.000 0.000 0.248 67 I C 2.246 178.521 176.117 0.263 0.000 1.115 67 I CA 0.985 62.465 61.300 0.300 0.000 1.392 67 I CB -0.615 37.509 38.000 0.206 0.000 1.065 67 I HN -0.069 nan 8.210 nan 0.000 0.418 68 L N 0.357 121.712 121.223 0.219 0.000 2.093 68 L HA -0.129 4.211 4.340 0.000 0.000 0.208 68 L C 2.390 179.504 176.870 0.406 0.000 1.085 68 L CA 1.608 56.606 54.840 0.264 0.000 0.755 68 L CB -0.297 41.936 42.059 0.290 0.000 0.904 68 L HN -0.031 nan 8.230 nan 0.000 0.435 69 V N -0.008 120.096 119.914 0.318 0.000 2.343 69 V HA -0.302 3.819 4.120 0.000 0.000 0.247 69 V C 2.783 179.143 176.094 0.443 0.000 1.051 69 V CA 1.646 64.112 62.300 0.275 0.000 1.036 69 V CB -1.445 30.287 31.823 -0.151 0.000 0.654 69 V HN 0.591 nan 8.190 nan 0.000 0.451 70 A N -0.431 122.743 122.820 0.590 0.000 1.933 70 A HA -0.240 4.080 4.320 0.000 0.000 0.218 70 A C 2.105 179.863 177.584 0.291 0.000 1.175 70 A CA 2.004 54.340 52.037 0.499 0.000 0.628 70 A CB -0.704 18.509 19.000 0.355 0.000 0.814 70 A HN 0.544 nan 8.150 nan 0.000 0.444 71 F N -0.355 119.656 119.950 0.102 0.000 2.075 71 F HA -0.157 4.370 4.527 0.000 0.000 0.297 71 F C 1.846 177.597 175.800 -0.081 0.000 1.113 71 F CA 1.806 59.766 58.000 -0.066 0.000 1.218 71 F CB -0.415 38.451 39.000 -0.223 0.000 0.984 71 F HN 0.201 nan 8.300 nan 0.000 0.472 72 F N 0.944 120.963 119.950 0.115 0.000 2.234 72 F HA -0.071 4.456 4.527 -0.000 0.000 0.299 72 F C 2.476 178.255 175.800 -0.035 0.000 1.087 72 F CA 1.539 59.528 58.000 -0.019 0.000 1.340 72 F CB -0.916 38.158 39.000 0.123 0.000 1.031 72 F HN -0.044 nan 8.300 nan 0.000 0.500 73 K N 0.542 121.075 120.400 0.223 0.000 2.032 73 K HA -0.193 4.127 4.320 0.000 0.000 0.209 73 K C 2.291 178.922 176.600 0.052 0.000 1.048 73 K CA 1.347 57.736 56.287 0.169 0.000 0.927 73 K CB -0.318 32.353 32.500 0.284 0.000 0.712 73 K HN 0.185 nan 8.250 nan 0.000 0.441 74 A N 0.609 123.414 122.820 -0.026 0.000 1.940 74 A HA -0.120 4.200 4.320 0.000 0.000 0.219 74 A C 2.233 179.726 177.584 -0.150 0.000 1.176 74 A CA 1.724 53.700 52.037 -0.102 0.000 0.631 74 A CB -0.622 18.287 19.000 -0.151 0.000 0.814 74 A HN 0.192 nan 8.150 nan 0.000 0.446 75 V N 0.613 120.381 119.914 -0.244 0.000 2.295 75 V HA -0.242 3.878 4.120 0.000 0.000 0.246 75 V C 2.183 178.251 176.094 -0.043 0.000 1.049 75 V CA 2.258 64.447 62.300 -0.186 0.000 1.024 75 V CB -0.854 30.835 31.823 -0.224 0.000 0.648 75 V HN 0.494 nan 8.190 nan 0.000 0.447 76 D N 0.131 120.539 120.400 0.013 0.000 2.158 76 D HA -0.180 4.460 4.640 0.000 0.000 0.197 76 D C 2.070 178.378 176.300 0.013 0.000 0.995 76 D CA 1.372 55.391 54.000 0.031 0.000 0.846 76 D CB -0.186 40.646 40.800 0.054 0.000 0.941 76 D HN 0.577 nan 8.370 nan 0.000 0.456 77 E N -0.739 119.463 120.200 0.003 0.000 2.489 77 E HA 0.205 4.555 4.350 0.000 0.000 0.193 77 E C 1.189 177.781 176.600 -0.013 0.000 1.057 77 E CA 0.339 56.739 56.400 -0.000 0.000 0.866 77 E CB 0.414 30.116 29.700 0.003 0.000 0.916 77 E HN 0.292 nan 8.360 nan 0.000 0.500 78 G N 1.830 110.615 108.800 -0.025 0.000 2.179 78 G HA2 -0.353 3.607 3.960 0.000 0.000 0.260 78 G HA3 -0.353 3.607 3.960 0.000 0.000 0.260 78 G C 0.970 175.849 174.900 -0.034 0.000 0.977 78 G CA 0.422 45.507 45.100 -0.026 0.000 0.641 78 G HN 0.249 nan 8.290 nan 0.000 0.533 79 R N -0.843 119.629 120.500 -0.047 0.000 2.153 79 R HA 0.323 4.663 4.340 0.000 0.000 0.218 79 R C 0.622 176.887 176.300 -0.058 0.000 1.072 79 R CA 1.240 57.312 56.100 -0.046 0.000 0.990 79 R CB 0.362 30.634 30.300 -0.045 0.000 0.889 79 R HN 0.364 nan 8.270 nan 0.000 0.452 80 V N 0.620 120.476 119.914 -0.097 0.000 2.876 80 V HA 0.236 4.356 4.120 0.000 0.000 0.312 80 V C -0.019 176.003 176.094 -0.120 0.000 1.085 80 V CA -0.909 61.321 62.300 -0.116 0.000 0.945 80 V CB 2.137 33.827 31.823 -0.222 0.000 1.017 80 V HN 0.232 nan 8.190 nan 0.000 0.428 81 T N 0.824 115.343 114.554 -0.060 0.000 2.940 81 T HA 0.620 4.970 4.350 0.000 0.000 0.288 81 T C 0.881 175.591 174.700 0.015 0.000 1.033 81 T CA -0.689 61.394 62.100 -0.028 0.000 1.033 81 T CB 1.412 70.282 68.868 0.004 0.000 1.079 81 T HN 0.338 nan 8.240 nan 0.000 0.496 82 L N 0.573 121.828 121.223 0.053 0.000 2.201 82 L HA -0.079 4.261 4.340 0.000 0.000 0.212 82 L C 2.375 179.320 176.870 0.125 0.000 1.105 82 L CA 1.134 56.057 54.840 0.138 0.000 0.775 82 L CB -0.458 41.695 42.059 0.157 0.000 0.913 82 L HN 0.691 nan 8.230 nan 0.000 0.440 83 Q N -0.433 119.416 119.800 0.082 0.000 2.352 83 Q HA 0.031 4.371 4.340 0.000 0.000 0.212 83 Q C 0.343 176.378 176.000 0.057 0.000 0.888 83 Q CA -0.078 55.765 55.803 0.068 0.000 0.934 83 Q CB -0.093 28.676 28.738 0.051 0.000 1.093 83 Q HN 0.500 nan 8.270 nan 0.000 0.523 84 E N 1.524 121.758 120.200 0.056 0.000 2.437 84 E HA 0.052 4.402 4.350 0.000 0.000 0.263 84 E C -0.417 176.216 176.600 0.054 0.000 1.030 84 E CA -0.276 56.151 56.400 0.045 0.000 0.934 84 E CB 0.615 30.338 29.700 0.039 0.000 0.943 84 E HN -0.093 nan 8.360 nan 0.000 0.444 85 R N 2.842 123.363 120.500 0.035 0.000 2.234 85 R HA 0.317 4.657 4.340 0.000 0.000 0.324 85 R C -0.368 175.956 176.300 0.040 0.000 1.054 85 R CA -0.457 55.660 56.100 0.028 0.000 0.912 85 R CB 0.411 30.709 30.300 -0.003 0.000 1.030 85 R HN 0.552 nan 8.270 nan 0.000 0.455 86 L N 2.342 123.605 121.223 0.068 0.000 2.309 86 L HA 0.380 4.720 4.340 0.000 0.000 0.282 86 L C 0.401 177.324 176.870 0.088 0.000 1.036 86 L CA -0.642 54.245 54.840 0.078 0.000 0.806 86 L CB 1.730 43.847 42.059 0.096 0.000 1.220 86 L HN 0.426 nan 8.230 nan 0.000 0.429 87 T N 3.340 117.931 114.554 0.063 0.000 2.771 87 T HA 0.235 4.585 4.350 0.000 0.000 0.291 87 T C 0.242 174.994 174.700 0.087 0.000 0.954 87 T CA -0.310 61.826 62.100 0.059 0.000 1.045 87 T CB 1.043 69.927 68.868 0.026 0.000 0.917 87 T HN 0.516 nan 8.240 nan 0.000 0.484 88 M N 5.200 124.880 119.600 0.133 0.000 3.042 88 M HA 0.145 4.625 4.480 0.000 0.000 0.283 88 M C 0.214 176.549 176.300 0.057 0.000 1.473 88 M CA -0.327 55.037 55.300 0.108 0.000 1.583 88 M CB -0.328 32.373 32.600 0.168 0.000 1.221 88 M HN 0.423 nan 8.290 nan 0.000 0.518 89 R N 3.568 124.089 120.500 0.035 0.000 2.643 89 R HA 0.093 4.433 4.340 0.000 0.000 0.270 89 R C -1.830 174.476 176.300 0.011 0.000 1.061 89 R CA -1.310 54.802 56.100 0.019 0.000 1.107 89 R CB -0.226 30.082 30.300 0.013 0.000 0.999 89 R HN 0.399 nan 8.270 nan 0.000 0.460 90 P HA -0.233 nan 4.420 nan 0.000 0.217 90 P C 0.571 177.868 177.300 -0.005 0.000 1.148 90 P CA 1.468 64.568 63.100 0.001 0.000 0.828 90 P CB 0.034 31.735 31.700 0.002 0.000 0.783 91 D N -0.876 119.522 120.400 -0.003 0.000 2.371 91 D HA -0.090 4.550 4.640 0.000 0.000 0.221 91 D C 1.457 177.752 176.300 -0.008 0.000 0.986 91 D CA 0.741 54.738 54.000 -0.005 0.000 0.899 91 D CB -0.428 40.370 40.800 -0.003 0.000 0.902 91 D HN 0.267 nan 8.370 nan 0.000 0.530 92 L N 0.175 121.392 121.223 -0.010 0.000 2.590 92 L HA 0.275 4.615 4.340 0.000 0.000 0.227 92 L C 1.114 177.966 176.870 -0.029 0.000 1.099 92 L CA -0.208 54.623 54.840 -0.015 0.000 0.872 92 L CB 0.372 42.426 42.059 -0.009 0.000 1.088 92 L HN -0.130 nan 8.230 nan 0.000 0.479 93 I N 1.039 121.590 120.570 -0.032 0.000 2.556 93 I HA 0.218 4.388 4.170 0.000 0.000 0.284 93 I C 0.379 176.460 176.117 -0.059 0.000 1.114 93 I CA 0.075 61.342 61.300 -0.055 0.000 1.418 93 I CB 0.893 38.861 38.000 -0.054 0.000 1.394 93 I HN 0.023 nan 8.210 nan 0.000 0.552 94 A N 8.736 131.507 122.820 -0.081 0.000 2.498 94 A HA 0.852 5.172 4.320 0.000 0.000 0.298 94 A C -2.625 174.902 177.584 -0.094 0.000 1.075 94 A CA -1.331 50.666 52.037 -0.067 0.000 0.714 94 A CB 1.716 20.687 19.000 -0.049 0.000 1.299 94 A HN 0.430 nan 8.150 nan 0.000 0.407 95 P HA 0.427 nan 4.420 nan 0.000 0.323 95 P C -0.340 176.940 177.300 -0.034 0.000 1.309 95 P CA 0.220 63.285 63.100 -0.059 0.000 0.739 95 P CB 0.287 31.977 31.700 -0.017 0.000 1.454 96 E N -2.750 117.453 120.200 0.005 0.000 3.395 96 E HA -0.237 4.113 4.350 0.000 0.000 0.254 96 E C 0.293 176.905 176.600 0.022 0.000 1.446 96 E CA 1.231 57.647 56.400 0.027 0.000 2.083 96 E CB -2.215 27.501 29.700 0.026 0.000 2.051 96 E HN 0.732 nan 8.360 nan 0.000 0.502 97 A N 0.918 123.749 122.820 0.018 0.000 2.531 97 A HA 0.441 4.761 4.320 0.000 0.000 0.236 97 A C 0.862 178.440 177.584 -0.011 0.000 1.062 97 A CA 1.640 53.687 52.037 0.017 0.000 0.760 97 A CB -0.145 18.859 19.000 0.007 0.000 0.995 97 A HN 1.622 nan 8.150 nan 0.000 0.501 98 G N 0.140 108.944 108.800 0.006 0.000 2.375 98 G HA2 0.354 4.314 3.960 0.000 0.000 0.663 98 G HA3 0.354 4.314 3.960 0.000 0.000 0.663 98 G C 0.146 175.048 174.900 0.005 0.000 1.391 98 G CA 0.507 45.590 45.100 -0.029 0.000 0.949 98 G HN 1.825 nan 8.290 nan 0.000 0.646 99 T N -0.973 113.578 114.554 -0.005 0.000 3.023 99 T HA 0.230 4.580 4.350 0.000 0.000 0.249 99 T C 2.470 177.158 174.700 -0.020 0.000 1.050 99 T CA 0.999 63.148 62.100 0.082 0.000 1.088 99 T CB -0.079 68.824 68.868 0.058 0.000 0.946 99 T HN 0.501 nan 8.240 nan 0.000 0.480 100 L N 1.800 122.931 121.223 -0.153 0.000 2.127 100 L HA -0.162 4.178 4.340 0.000 0.000 0.211 100 L C 3.131 179.897 176.870 -0.173 0.000 1.089 100 L CA 1.901 56.609 54.840 -0.220 0.000 0.757 100 L CB -0.853 41.003 42.059 -0.338 0.000 0.899 100 L HN 0.517 nan 8.230 nan 0.000 0.434 101 Q N -0.382 119.242 119.800 -0.294 0.000 2.291 101 Q HA -0.220 4.121 4.340 0.000 0.000 0.206 101 Q C 1.176 176.932 176.000 -0.406 0.000 0.976 101 Q CA 1.665 57.232 55.803 -0.394 0.000 0.875 101 Q CB -0.412 27.988 28.738 -0.564 0.000 0.927 101 Q HN 0.500 nan 8.270 nan 0.000 0.450 102 Y N 0.826 121.124 120.300 -0.003 0.000 2.493 102 Y HA 0.263 4.813 4.550 -0.000 0.000 0.275 102 Y C 0.687 176.602 175.900 0.026 0.000 1.183 102 Y CA -0.309 57.796 58.100 0.009 0.000 1.258 102 Y CB 0.237 38.699 38.460 0.004 0.000 1.108 102 Y HN 0.074 nan 8.280 nan 0.000 0.521 103 Q N 0.509 120.382 119.800 0.121 0.000 2.169 103 Q HA 0.242 4.582 4.340 0.000 0.000 0.234 103 Q C 0.047 176.109 176.000 0.103 0.000 0.980 103 Q CA -0.760 55.123 55.803 0.133 0.000 0.941 103 Q CB 0.929 29.784 28.738 0.195 0.000 1.199 103 Q HN 0.010 nan 8.270 nan 0.000 0.496 104 K N 1.779 122.238 120.400 0.097 0.000 2.412 104 K HA 0.257 4.577 4.320 0.000 0.000 0.281 104 K C -2.233 174.405 176.600 0.063 0.000 1.027 104 K CA -1.631 54.695 56.287 0.065 0.000 0.989 104 K CB -0.507 32.020 32.500 0.045 0.000 0.935 104 K HN 0.306 nan 8.250 nan 0.000 0.475 105 P HA 0.012 nan 4.420 nan 0.000 0.267 105 P C -0.373 176.948 177.300 0.035 0.000 1.200 105 P CA 0.277 63.400 63.100 0.038 0.000 0.772 105 P CB 0.226 31.940 31.700 0.023 0.000 0.855 106 N N -2.230 116.493 118.700 0.039 0.000 2.828 106 N HA -0.169 4.571 4.740 0.000 0.000 0.248 106 N C -0.375 175.138 175.510 0.005 0.000 1.044 106 N CA 0.666 53.730 53.050 0.024 0.000 0.851 106 N CB -1.445 37.047 38.487 0.009 0.000 1.136 106 N HN 0.568 nan 8.380 nan 0.000 0.572 107 S N 0.005 115.717 115.700 0.020 0.000 2.579 107 S HA 0.280 4.750 4.470 0.000 0.000 0.275 107 S C 0.064 174.548 174.600 -0.193 0.000 1.345 107 S CA -0.288 57.859 58.200 -0.088 0.000 1.031 107 S CB 1.591 64.770 63.200 -0.035 0.000 0.892 107 S HN 0.190 nan 8.310 nan 0.000 0.529 108 Q N 0.550 120.074 119.800 -0.460 0.000 2.348 108 Q HA 0.594 4.934 4.340 0.000 0.000 0.271 108 Q C -1.718 173.803 176.000 -0.798 0.000 1.067 108 Q CA -0.628 54.940 55.803 -0.392 0.000 0.839 108 Q CB 1.817 30.445 28.738 -0.183 0.000 1.354 108 Q HN 0.782 nan 8.270 nan 0.000 0.447 109 Y N -0.589 119.713 120.300 0.003 0.000 2.534 109 Y HA 0.532 5.082 4.550 0.000 0.000 0.345 109 Y C -0.210 175.695 175.900 0.009 0.000 1.031 109 Y CA -1.166 56.935 58.100 0.002 0.000 1.022 109 Y CB 1.703 40.157 38.460 -0.009 0.000 1.292 109 Y HN 0.742 nan 8.280 nan 0.000 0.459 110 A N 1.169 124.070 122.820 0.135 0.000 2.531 110 A HA 0.433 4.753 4.320 0.000 0.000 0.236 110 A C 1.328 178.982 177.584 0.115 0.000 1.062 110 A CA 0.408 52.507 52.037 0.104 0.000 0.760 110 A CB -0.056 18.999 19.000 0.092 0.000 0.995 110 A HN 1.137 nan 8.150 nan 0.000 0.501 111 A N 1.790 124.685 122.820 0.126 0.000 1.933 111 A HA -0.075 4.245 4.320 0.000 0.000 0.218 111 A C 1.928 179.556 177.584 0.074 0.000 1.175 111 A CA 1.836 53.963 52.037 0.150 0.000 0.628 111 A CB -0.568 18.608 19.000 0.293 0.000 0.814 111 A HN 1.306 nan 8.150 nan 0.000 0.444 112 L N 0.207 121.515 121.223 0.143 0.000 2.046 112 L HA -0.154 4.186 4.340 0.000 0.000 0.208 112 L C 2.122 178.981 176.870 -0.019 0.000 1.077 112 L CA 2.459 57.350 54.840 0.086 0.000 0.747 112 L CB -0.677 41.484 42.059 0.169 0.000 0.896 112 L HN 0.532 nan 8.230 nan 0.000 0.432 113 E N -1.062 119.150 120.200 0.019 0.000 2.077 113 E HA -0.195 4.155 4.350 0.000 0.000 0.193 113 E C 2.140 178.697 176.600 -0.072 0.000 0.989 113 E CA 1.541 57.944 56.400 0.005 0.000 0.800 113 E CB -0.232 29.510 29.700 0.069 0.000 0.746 113 E HN 0.419 nan 8.360 nan 0.000 0.452 114 V N 1.365 121.222 119.914 -0.095 0.000 2.307 114 V HA -0.254 3.866 4.120 0.000 0.000 0.245 114 V C 2.333 178.269 176.094 -0.263 0.000 1.045 114 V CA 1.813 64.013 62.300 -0.166 0.000 1.024 114 V CB -0.742 31.011 31.823 -0.117 0.000 0.651 114 V HN 0.325 nan 8.190 nan 0.000 0.449 115 A N -0.310 122.242 122.820 -0.446 0.000 1.902 115 A HA -0.277 4.044 4.320 0.000 0.000 0.217 115 A C 2.264 179.669 177.584 -0.299 0.000 1.181 115 A CA 2.058 53.722 52.037 -0.622 0.000 0.623 115 A CB -0.501 17.666 19.000 -1.388 0.000 0.818 115 A HN 0.632 nan 8.150 nan 0.000 0.443 116 E N -0.694 119.395 120.200 -0.184 0.000 2.031 116 E HA -0.190 4.160 4.350 0.000 0.000 0.193 116 E C 1.794 178.347 176.600 -0.078 0.000 0.994 116 E CA 1.188 57.545 56.400 -0.072 0.000 0.800 116 E CB -0.163 29.525 29.700 -0.019 0.000 0.752 116 E HN 0.348 nan 8.360 nan 0.000 0.447 117 L N 0.832 121.996 121.223 -0.099 0.000 2.079 117 L HA -0.170 4.170 4.340 0.000 0.000 0.210 117 L C 2.497 179.311 176.870 -0.093 0.000 1.081 117 L CA 1.871 56.654 54.840 -0.095 0.000 0.752 117 L CB -0.934 41.049 42.059 -0.127 0.000 0.896 117 L HN 0.415 nan 8.230 nan 0.000 0.433 118 M N -1.685 117.848 119.600 -0.113 0.000 2.144 118 M HA -0.260 4.220 4.480 0.000 0.000 0.260 118 M C 1.818 178.082 176.300 -0.059 0.000 1.067 118 M CA 1.819 57.064 55.300 -0.091 0.000 1.095 118 M CB 0.076 32.607 32.600 -0.115 0.000 1.365 118 M HN 0.126 nan 8.290 nan 0.000 0.406 119 I N -0.157 120.379 120.570 -0.057 0.000 2.499 119 I HA -0.123 4.047 4.170 0.000 0.000 0.243 119 I C 2.683 178.762 176.117 -0.063 0.000 1.085 119 I CA 1.779 63.052 61.300 -0.044 0.000 1.422 119 I CB -1.724 36.264 38.000 -0.020 0.000 1.165 119 I HN 0.432 nan 8.210 nan 0.000 0.440 120 T N 0.977 115.497 114.554 -0.057 0.000 2.684 120 T HA -0.154 4.196 4.350 0.000 0.000 0.267 120 T C 1.548 176.218 174.700 -0.049 0.000 1.036 120 T CA 1.660 63.726 62.100 -0.056 0.000 1.148 120 T CB -0.773 68.073 68.868 -0.038 0.000 0.863 120 T HN 0.493 nan 8.240 nan 0.000 0.436 121 I N -2.785 117.759 120.570 -0.043 0.000 3.974 121 I HA 0.575 4.745 4.170 0.000 0.000 0.334 121 I C 0.873 176.972 176.117 -0.031 0.000 1.437 121 I CA -0.335 60.947 61.300 -0.031 0.000 1.113 121 I CB 0.251 38.238 38.000 -0.022 0.000 1.063 121 I HN 0.213 nan 8.210 nan 0.000 0.400 122 S N 1.986 117.663 115.700 -0.039 0.000 3.635 122 S HA -0.204 4.266 4.470 0.000 0.000 0.328 122 S C 0.286 174.864 174.600 -0.036 0.000 1.135 122 S CA 0.880 59.061 58.200 -0.032 0.000 0.942 122 S CB -1.723 61.465 63.200 -0.021 0.000 0.930 122 S HN 0.825 nan 8.310 nan 0.000 0.512 123 D N 1.055 121.424 120.400 -0.053 0.000 2.401 123 D HA 0.127 4.767 4.640 0.000 0.000 0.254 123 D C 1.297 177.556 176.300 -0.068 0.000 1.192 123 D CA -0.016 53.943 54.000 -0.068 0.000 0.885 123 D CB 0.322 41.063 40.800 -0.098 0.000 1.147 123 D HN 0.411 nan 8.370 nan 0.000 0.478 124 N N 2.269 120.931 118.700 -0.063 0.000 2.250 124 N HA -0.100 4.640 4.740 0.000 0.000 0.181 124 N C 1.480 176.953 175.510 -0.063 0.000 1.017 124 N CA 0.854 53.874 53.050 -0.051 0.000 0.866 124 N CB 0.017 38.481 38.487 -0.039 0.000 0.985 124 N HN 0.441 nan 8.380 nan 0.000 0.429 125 T N 1.509 116.010 114.554 -0.089 0.000 2.684 125 T HA -0.098 4.252 4.350 0.000 0.000 0.267 125 T C 2.034 176.678 174.700 -0.092 0.000 1.036 125 T CA 1.452 63.496 62.100 -0.093 0.000 1.148 125 T CB -0.321 68.472 68.868 -0.126 0.000 0.863 125 T HN 0.312 nan 8.240 nan 0.000 0.436 126 A N 1.358 124.107 122.820 -0.117 0.000 1.908 126 A HA -0.150 4.170 4.320 0.000 0.000 0.218 126 A C 2.560 180.086 177.584 -0.097 0.000 1.181 126 A CA 2.174 54.135 52.037 -0.126 0.000 0.627 126 A CB -1.296 17.611 19.000 -0.154 0.000 0.818 126 A HN 0.500 nan 8.150 nan 0.000 0.445 127 T N 0.866 115.376 114.554 -0.074 0.000 2.708 127 T HA -0.148 4.202 4.350 0.000 0.000 0.266 127 T C 1.815 176.499 174.700 -0.027 0.000 1.037 127 T CA 1.501 63.574 62.100 -0.046 0.000 1.146 127 T CB -0.441 68.414 68.868 -0.022 0.000 0.865 127 T HN 0.519 nan 8.240 nan 0.000 0.435 128 N N 1.143 119.827 118.700 -0.028 0.000 2.120 128 N HA 0.020 4.760 4.740 0.000 0.000 0.188 128 N C 1.872 177.373 175.510 -0.014 0.000 1.024 128 N CA 1.048 54.088 53.050 -0.017 0.000 0.852 128 N CB -0.411 38.065 38.487 -0.020 0.000 1.003 128 N HN 0.415 nan 8.380 nan 0.000 0.424 129 M N 0.149 119.734 119.600 -0.024 0.000 2.108 129 M HA -0.117 4.363 4.480 0.000 0.000 0.261 129 M C 1.620 177.919 176.300 -0.002 0.000 1.066 129 M CA 1.161 56.453 55.300 -0.012 0.000 1.107 129 M CB -0.112 32.477 32.600 -0.019 0.000 1.356 129 M HN 0.053 nan 8.290 nan 0.000 0.406 130 I N 0.153 120.711 120.570 -0.021 0.000 2.233 130 I HA -0.204 3.966 4.170 0.000 0.000 0.243 130 I C 2.339 178.478 176.117 0.038 0.000 1.093 130 I CA 1.602 62.904 61.300 0.003 0.000 1.380 130 I CB -1.017 36.941 38.000 -0.070 0.000 1.067 130 I HN 0.299 nan 8.210 nan 0.000 0.413 131 I N 1.091 121.674 120.570 0.022 0.000 2.163 131 I HA -0.353 3.817 4.170 0.000 0.000 0.243 131 I C 2.327 178.447 176.117 0.006 0.000 1.085 131 I CA 2.001 63.312 61.300 0.018 0.000 1.347 131 I CB -0.431 37.578 38.000 0.014 0.000 1.044 131 I HN 0.250 nan 8.210 nan 0.000 0.408 132 D N 0.629 121.032 120.400 0.005 0.000 2.097 132 D HA -0.265 4.375 4.640 0.000 0.000 0.195 132 D C 2.268 178.573 176.300 0.008 0.000 0.989 132 D CA 1.280 55.281 54.000 0.002 0.000 0.827 132 D CB 0.016 40.818 40.800 0.003 0.000 0.966 132 D HN -0.033 nan 8.370 nan 0.000 0.456 133 R N 0.078 120.593 120.500 0.025 0.000 2.120 133 R HA 0.049 4.389 4.340 0.000 0.000 0.234 133 R C 1.828 178.145 176.300 0.028 0.000 1.123 133 R CA 1.043 57.165 56.100 0.037 0.000 0.975 133 R CB -0.529 29.813 30.300 0.071 0.000 0.866 133 R HN 0.325 nan 8.270 nan 0.000 0.446 134 L N -0.871 120.370 121.223 0.031 0.000 2.599 134 L HA 0.248 4.588 4.340 0.000 0.000 0.230 134 L C 0.939 177.790 176.870 -0.031 0.000 1.141 134 L CA 0.560 55.405 54.840 0.009 0.000 0.877 134 L CB 0.017 42.095 42.059 0.031 0.000 1.009 134 L HN 0.596 nan 8.230 nan 0.000 0.447 135 G N -0.640 108.142 108.800 -0.029 0.000 2.148 135 G HA2 -0.019 3.941 3.960 0.000 0.000 0.203 135 G HA3 -0.019 3.941 3.960 0.000 0.000 0.203 135 G C 0.536 175.403 174.900 -0.054 0.000 0.993 135 G CA -0.195 44.879 45.100 -0.044 0.000 0.661 135 G HN 0.808 nan 8.290 nan 0.000 0.518 136 G N -1.507 107.263 108.800 -0.049 0.000 2.712 136 G HA2 0.388 4.348 3.960 0.000 0.000 0.683 136 G HA3 0.388 4.348 3.960 0.000 0.000 0.683 136 G C 1.045 175.896 174.900 -0.081 0.000 1.320 136 G CA 0.789 45.858 45.100 -0.051 0.000 0.847 136 G HN 1.850 nan 8.290 nan 0.000 0.553 137 A N -0.027 122.754 122.820 -0.066 0.000 1.883 137 A HA 0.274 4.594 4.320 0.000 0.000 0.217 137 A C 3.013 180.521 177.584 -0.127 0.000 1.186 137 A CA 3.660 55.650 52.037 -0.079 0.000 0.624 137 A CB -1.015 17.965 19.000 -0.033 0.000 0.822 137 A HN 2.536 nan 8.150 nan 0.000 0.444 138 A N -0.316 122.443 122.820 -0.103 0.000 1.940 138 A HA -0.183 4.137 4.320 0.000 0.000 0.219 138 A C 1.977 179.460 177.584 -0.167 0.000 1.176 138 A CA 2.244 54.213 52.037 -0.113 0.000 0.631 138 A CB -0.487 18.465 19.000 -0.080 0.000 0.814 138 A HN 0.593 nan 8.150 nan 0.000 0.446 139 E N 0.225 120.322 120.200 -0.172 0.000 2.072 139 E HA -0.114 4.236 4.350 0.000 0.000 0.191 139 E C 1.836 178.235 176.600 -0.335 0.000 0.985 139 E CA 1.273 57.550 56.400 -0.205 0.000 0.801 139 E CB -0.391 29.216 29.700 -0.154 0.000 0.750 139 E HN 0.595 nan 8.360 nan 0.000 0.452 140 L N 0.501 121.475 121.223 -0.415 0.000 2.056 140 L HA -0.159 4.181 4.340 0.000 0.000 0.207 140 L C 2.166 178.322 176.870 -1.190 0.000 1.078 140 L CA 1.130 55.496 54.840 -0.790 0.000 0.749 140 L CB -0.645 41.011 42.059 -0.670 0.000 0.901 140 L HN 0.191 nan 8.230 nan 0.000 0.433 141 N N 0.176 118.467 118.700 -0.682 0.000 2.104 141 N HA -0.212 4.528 4.740 0.000 0.000 0.190 141 N C 1.862 177.176 175.510 -0.327 0.000 1.024 141 N CA 1.302 54.108 53.050 -0.406 0.000 0.853 141 N CB -0.259 38.137 38.487 -0.151 0.000 1.008 141 N HN 0.487 nan 8.380 nan 0.000 0.424 142 Q N 0.183 119.789 119.800 -0.322 0.000 2.079 142 Q HA -0.169 4.171 4.340 0.000 0.000 0.200 142 Q C 1.987 177.784 176.000 -0.338 0.000 0.974 142 Q CA 1.124 56.779 55.803 -0.248 0.000 0.840 142 Q CB -0.145 28.471 28.738 -0.203 0.000 0.898 142 Q HN 0.281 nan 8.270 nan 0.000 0.430 143 Q N 0.566 120.050 119.800 -0.526 0.000 2.084 143 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 143 Q C 1.624 177.131 176.000 -0.821 0.000 0.978 143 Q CA 1.626 56.969 55.803 -0.767 0.000 0.844 143 Q CB -0.177 28.010 28.738 -0.919 0.000 0.898 143 Q HN 0.293 nan 8.270 nan 0.000 0.426 144 F N 0.533 120.156 119.950 -0.544 0.000 2.126 144 F HA -0.164 4.363 4.527 0.001 0.000 0.299 144 F C 2.310 178.034 175.800 -0.128 0.000 1.096 144 F CA 1.102 58.953 58.000 -0.248 0.000 1.255 144 F CB -1.079 37.869 39.000 -0.088 0.000 0.997 144 F HN 0.196 nan 8.300 nan 0.000 0.479 145 Q N 0.570 120.384 119.800 0.023 0.000 2.084 145 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 145 Q C 2.108 178.103 176.000 -0.009 0.000 0.978 145 Q CA 1.364 57.173 55.803 0.010 0.000 0.844 145 Q CB -0.636 28.087 28.738 -0.025 0.000 0.898 145 Q HN 0.543 nan 8.270 nan 0.000 0.426 146 E N -0.748 119.389 120.200 -0.104 0.000 2.204 146 E HA -0.160 4.190 4.350 0.000 0.000 0.195 146 E C 1.213 177.856 176.600 0.072 0.000 0.990 146 E CA 0.502 56.853 56.400 -0.082 0.000 0.821 146 E CB -0.002 29.584 29.700 -0.191 0.000 0.750 146 E HN 0.413 nan 8.360 nan 0.000 0.477 147 W N 0.106 121.434 121.300 0.046 0.000 3.180 147 W HA 0.245 4.905 4.660 -0.000 0.000 0.254 147 W C 1.218 177.743 176.519 0.010 0.000 1.318 147 W CA 0.830 58.193 57.345 0.031 0.000 1.608 147 W CB -0.240 29.244 29.460 0.041 0.000 1.124 147 W HN 0.154 nan 8.180 nan 0.000 0.694 148 G N 0.768 109.684 108.800 0.193 0.000 2.143 148 G HA2 -0.300 3.660 3.960 0.000 0.000 0.248 148 G HA3 -0.300 3.660 3.960 0.000 0.000 0.248 148 G C 0.114 175.067 174.900 0.088 0.000 0.991 148 G CA -0.197 44.967 45.100 0.106 0.000 0.689 148 G HN 0.211 nan 8.290 nan 0.000 0.522 149 L N 0.831 122.131 121.223 0.128 0.000 2.399 149 L HA 0.277 4.617 4.340 0.000 0.000 0.257 149 L C 1.596 178.507 176.870 0.068 0.000 1.236 149 L CA -0.398 54.491 54.840 0.082 0.000 1.144 149 L CB 0.016 42.127 42.059 0.086 0.000 1.379 149 L HN 0.271 nan 8.230 nan 0.000 0.414 150 E N 0.739 120.964 120.200 0.041 0.000 2.204 150 E HA -0.140 4.210 4.350 0.000 0.000 0.195 150 E C 0.719 177.340 176.600 0.035 0.000 0.990 150 E CA 0.860 57.280 56.400 0.033 0.000 0.821 150 E CB 0.188 29.898 29.700 0.017 0.000 0.750 150 E HN 0.619 nan 8.360 nan 0.000 0.477 151 N N 0.353 119.073 118.700 0.033 0.000 2.200 151 N HA 0.043 4.783 4.740 0.000 0.000 0.224 151 N C -0.760 174.775 175.510 0.042 0.000 1.179 151 N CA 0.213 53.284 53.050 0.035 0.000 0.877 151 N CB 1.420 39.926 38.487 0.033 0.000 1.072 151 N HN -0.104 nan 8.380 nan 0.000 0.519 152 T N 1.232 115.813 114.554 0.045 0.000 2.781 152 T HA 0.453 4.803 4.350 0.000 0.000 0.305 152 T C -0.139 174.659 174.700 0.163 0.000 1.001 152 T CA -0.263 61.849 62.100 0.020 0.000 0.950 152 T CB 1.488 70.275 68.868 -0.134 0.000 0.955 152 T HN -0.263 nan 8.240 nan 0.000 0.471 153 V N 5.080 125.085 119.914 0.150 0.000 2.668 153 V HA 0.426 4.546 4.120 0.000 0.000 0.304 153 V C -0.329 175.856 176.094 0.151 0.000 1.071 153 V CA -0.930 61.473 62.300 0.171 0.000 0.894 153 V CB 2.006 33.884 31.823 0.092 0.000 1.008 153 V HN 0.808 nan 8.190 nan 0.000 0.425 154 I N 4.451 125.122 120.570 0.169 0.000 2.322 154 I HA 0.332 4.502 4.170 0.000 0.000 0.292 154 I C 0.915 177.065 176.117 0.055 0.000 1.060 154 I CA -0.059 61.308 61.300 0.111 0.000 1.309 154 I CB 0.736 38.806 38.000 0.118 0.000 1.415 154 I HN 0.613 nan 8.210 nan 0.000 0.492 155 N N 4.620 123.347 118.700 0.046 0.000 2.368 155 N HA 0.155 4.895 4.740 0.000 0.000 0.178 155 N C -0.003 175.520 175.510 0.020 0.000 1.076 155 N CA 0.439 53.506 53.050 0.027 0.000 0.889 155 N CB 0.429 38.932 38.487 0.027 0.000 1.040 155 N HN 0.589 nan 8.380 nan 0.000 0.463 156 N N -0.055 118.661 118.700 0.025 0.000 2.708 156 N HA 0.344 5.084 4.740 0.000 0.000 0.257 156 N C -2.896 172.626 175.510 0.020 0.000 1.373 156 N CA -0.919 52.142 53.050 0.019 0.000 0.843 156 N CB 2.283 40.781 38.487 0.019 0.000 1.503 156 N HN -0.210 nan 8.380 nan 0.000 0.504 157 P HA 0.123 nan 4.420 nan 0.000 0.270 157 P C -0.068 177.240 177.300 0.012 0.000 1.223 157 P CA -0.306 62.800 63.100 0.010 0.000 0.785 157 P CB 0.672 32.374 31.700 0.003 0.000 0.923 158 L N 3.900 125.128 121.223 0.009 0.000 2.453 158 L HA 0.133 4.473 4.340 0.000 0.000 0.261 158 L C -0.995 175.875 176.870 -0.001 0.000 1.179 158 L CA -1.458 53.386 54.840 0.007 0.000 0.813 158 L CB 0.100 42.160 42.059 0.003 0.000 1.110 158 L HN 0.369 nan 8.230 nan 0.000 0.466 159 P HA -0.113 nan 4.420 nan 0.000 0.233 159 P C 0.165 177.477 177.300 0.021 0.000 1.167 159 P CA 0.457 63.563 63.100 0.010 0.000 0.770 159 P CB 0.141 31.849 31.700 0.013 0.000 0.837 160 D N -1.341 119.072 120.400 0.023 0.000 2.697 160 D HA -0.171 4.469 4.640 0.000 0.000 0.238 160 D C 0.952 177.274 176.300 0.035 0.000 1.152 160 D CA 0.262 54.279 54.000 0.029 0.000 0.666 160 D CB -1.058 39.760 40.800 0.030 0.000 1.037 160 D HN -0.091 nan 8.370 nan 0.000 0.423 161 M N 0.148 119.773 119.600 0.042 0.000 2.279 161 M HA -0.097 4.383 4.480 0.000 0.000 0.264 161 M C 1.935 178.273 176.300 0.064 0.000 1.062 161 M CA 1.317 56.652 55.300 0.058 0.000 1.099 161 M CB -0.495 32.151 32.600 0.077 0.000 1.394 161 M HN 0.270 nan 8.290 nan 0.000 0.426 162 K N -0.204 120.229 120.400 0.054 0.000 2.362 162 K HA 0.030 4.350 4.320 0.000 0.000 0.200 162 K C 0.981 177.609 176.600 0.047 0.000 1.046 162 K CA 0.730 57.048 56.287 0.052 0.000 0.952 162 K CB -0.198 32.327 32.500 0.041 0.000 0.753 162 K HN 0.567 nan 8.250 nan 0.000 0.466 163 G N 1.727 110.553 108.800 0.043 0.000 2.171 163 G HA2 -0.261 3.699 3.960 0.000 0.000 0.238 163 G HA3 -0.261 3.699 3.960 0.000 0.000 0.238 163 G C 0.716 175.641 174.900 0.042 0.000 1.039 163 G CA 0.629 45.756 45.100 0.044 0.000 0.759 163 G HN 0.407 nan 8.290 nan 0.000 0.501 164 T N -2.585 111.991 114.554 0.038 0.000 2.985 164 T HA 0.094 4.444 4.350 0.000 0.000 0.266 164 T C 0.979 175.702 174.700 0.039 0.000 1.076 164 T CA 0.923 63.044 62.100 0.034 0.000 1.135 164 T CB 0.173 69.058 68.868 0.028 0.000 0.890 164 T HN 0.314 nan 8.240 nan 0.000 0.480 165 N N 2.978 121.706 118.700 0.046 0.000 2.529 165 N HA 0.381 5.121 4.740 0.000 0.000 0.278 165 N C -0.005 175.540 175.510 0.059 0.000 1.146 165 N CA 0.049 53.133 53.050 0.056 0.000 0.980 165 N CB 1.480 40.002 38.487 0.059 0.000 1.124 165 N HN 0.659 nan 8.380 nan 0.000 0.458 166 T N -2.518 112.074 114.554 0.062 0.000 2.916 166 T HA 0.767 5.117 4.350 0.000 0.000 0.292 166 T C 0.063 174.798 174.700 0.059 0.000 1.064 166 T CA -0.664 61.476 62.100 0.066 0.000 1.011 166 T CB 2.337 71.238 68.868 0.056 0.000 1.152 166 T HN 0.375 nan 8.240 nan 0.000 0.510 167 T N -0.311 114.290 114.554 0.079 0.000 2.653 167 T HA 0.728 5.078 4.350 0.000 0.000 0.306 167 T C -1.648 173.123 174.700 0.118 0.000 1.426 167 T CA -0.104 62.031 62.100 0.059 0.000 1.008 167 T CB 1.060 69.937 68.868 0.014 0.000 1.692 167 T HN 1.476 nan 8.240 nan 0.000 0.483 168 S N 0.190 115.945 115.700 0.091 0.000 2.564 168 S HA 0.635 5.105 4.470 0.000 0.000 0.274 168 S C -2.524 172.116 174.600 0.067 0.000 1.124 168 S CA -1.152 57.133 58.200 0.142 0.000 0.869 168 S CB 1.630 64.897 63.200 0.111 0.000 1.105 168 S HN 0.443 nan 8.310 nan 0.000 0.472 169 P HA -0.160 nan 4.420 nan 0.000 0.216 169 P C 1.622 178.936 177.300 0.022 0.000 1.154 169 P CA 1.316 64.431 63.100 0.026 0.000 0.865 169 P CB 0.017 31.745 31.700 0.047 0.000 0.789 170 R N 0.126 120.604 120.500 -0.037 0.000 2.083 170 R HA -0.163 4.177 4.340 0.000 0.000 0.237 170 R C 1.776 177.996 176.300 -0.133 0.000 1.137 170 R CA 2.046 58.016 56.100 -0.218 0.000 0.951 170 R CB -1.414 28.737 30.300 -0.250 0.000 0.851 170 R HN 0.069 nan 8.270 nan 0.000 0.434 171 D N -0.006 120.361 120.400 -0.056 0.000 2.084 171 D HA -0.129 4.511 4.640 0.000 0.000 0.194 171 D C 1.956 178.245 176.300 -0.018 0.000 0.990 171 D CA 1.596 55.572 54.000 -0.040 0.000 0.826 171 D CB -0.244 40.539 40.800 -0.029 0.000 0.971 171 D HN 0.243 nan 8.370 nan 0.000 0.453 172 L N 0.505 121.739 121.223 0.019 0.000 2.012 172 L HA -0.179 4.161 4.340 0.000 0.000 0.210 172 L C 2.479 179.454 176.870 0.175 0.000 1.073 172 L CA 1.395 56.303 54.840 0.113 0.000 0.748 172 L CB -0.474 41.657 42.059 0.119 0.000 0.891 172 L HN -0.011 nan 8.230 nan 0.000 0.431 173 A N -0.861 122.024 122.820 0.110 0.000 1.968 173 A HA -0.137 4.183 4.320 0.000 0.000 0.217 173 A C 2.341 180.002 177.584 0.129 0.000 1.169 173 A CA 2.025 54.153 52.037 0.152 0.000 0.638 173 A CB -0.684 18.481 19.000 0.274 0.000 0.812 173 A HN 0.384 nan 8.150 nan 0.000 0.446 174 T N -0.098 114.478 114.554 0.037 0.000 2.896 174 T HA -0.035 4.315 4.350 0.000 0.000 0.263 174 T C 1.796 176.502 174.700 0.009 0.000 1.050 174 T CA 1.161 63.255 62.100 -0.009 0.000 1.140 174 T CB -0.252 68.562 68.868 -0.089 0.000 0.877 174 T HN 0.286 nan 8.240 nan 0.000 0.457 175 L N 1.164 122.393 121.223 0.011 0.000 2.012 175 L HA -0.002 4.338 4.340 0.000 0.000 0.210 175 L C 2.340 179.270 176.870 0.101 0.000 1.073 175 L CA 1.837 56.649 54.840 -0.047 0.000 0.748 175 L CB -0.643 41.282 42.059 -0.224 0.000 0.891 175 L HN 0.166 nan 8.230 nan 0.000 0.431 176 M N -1.272 118.504 119.600 0.295 0.000 2.159 176 M HA -0.153 4.327 4.480 0.000 0.000 0.263 176 M C 1.986 178.353 176.300 0.111 0.000 1.063 176 M CA 1.663 57.112 55.300 0.247 0.000 1.110 176 M CB -0.654 32.014 32.600 0.113 0.000 1.374 176 M HN 0.341 nan 8.290 nan 0.000 0.411 177 L N 0.120 121.406 121.223 0.106 0.000 2.012 177 L HA -0.212 4.128 4.340 0.000 0.000 0.210 177 L C 2.071 178.968 176.870 0.045 0.000 1.073 177 L CA 2.012 56.910 54.840 0.096 0.000 0.748 177 L CB -0.734 41.390 42.059 0.109 0.000 0.891 177 L HN 0.288 nan 8.230 nan 0.000 0.431 178 K N -0.699 119.704 120.400 0.005 0.000 2.032 178 K HA -0.175 4.145 4.320 0.000 0.000 0.209 178 K C 2.023 178.595 176.600 -0.046 0.000 1.048 178 K CA 1.633 57.896 56.287 -0.039 0.000 0.927 178 K CB -0.288 32.150 32.500 -0.103 0.000 0.712 178 K HN 0.248 nan 8.250 nan 0.000 0.441 179 I N 0.873 121.419 120.570 -0.040 0.000 2.179 179 I HA -0.178 3.992 4.170 0.000 0.000 0.242 179 I C 2.539 178.647 176.117 -0.014 0.000 1.088 179 I CA 1.696 62.977 61.300 -0.031 0.000 1.357 179 I CB -1.852 36.165 38.000 0.029 0.000 1.051 179 I HN 0.300 nan 8.210 nan 0.000 0.409 180 G N 0.582 109.387 108.800 0.007 0.000 2.505 180 G HA2 -0.261 3.699 3.960 0.000 0.000 0.220 180 G HA3 -0.261 3.699 3.960 0.000 0.000 0.220 180 G C 1.445 176.348 174.900 0.005 0.000 1.145 180 G CA 0.462 45.565 45.100 0.006 0.000 0.761 180 G HN 0.405 nan 8.290 nan 0.000 0.571 181 Q N -0.126 119.680 119.800 0.011 0.000 2.472 181 Q HA 0.135 4.475 4.340 0.000 0.000 0.208 181 Q C 1.798 177.796 176.000 -0.003 0.000 0.958 181 Q CA 0.787 56.596 55.803 0.011 0.000 0.932 181 Q CB 0.296 29.046 28.738 0.021 0.000 1.007 181 Q HN 0.651 nan 8.270 nan 0.000 0.508 182 G N 1.332 110.122 108.800 -0.016 0.000 2.131 182 G HA2 -0.225 3.735 3.960 0.000 0.000 0.223 182 G HA3 -0.225 3.735 3.960 0.000 0.000 0.223 182 G C -0.251 174.633 174.900 -0.027 0.000 0.990 182 G CA -0.006 45.081 45.100 -0.023 0.000 0.671 182 G HN 0.359 nan 8.290 nan 0.000 0.521 183 E N -0.914 119.264 120.200 -0.038 0.000 2.318 183 E HA 0.725 5.075 4.350 0.000 0.000 0.265 183 E C 1.613 178.164 176.600 -0.082 0.000 1.069 183 E CA -0.245 56.127 56.400 -0.047 0.000 0.893 183 E CB 1.071 30.741 29.700 -0.051 0.000 1.076 183 E HN 0.347 nan 8.360 nan 0.000 0.414 184 I N -1.795 118.738 120.570 -0.062 0.000 4.431 184 I HA -0.404 3.766 4.170 0.000 0.000 0.062 184 I C 0.055 176.166 176.117 -0.011 0.000 0.596 184 I CA 1.167 62.425 61.300 -0.069 0.000 1.045 184 I CB -0.995 36.819 38.000 -0.310 0.000 0.935 184 I HN 0.414 nan 8.210 nan 0.000 0.166 185 L N 1.579 122.781 121.223 -0.036 0.000 2.334 185 L HA 0.485 4.825 4.340 0.000 0.000 0.272 185 L C 0.773 177.635 176.870 -0.015 0.000 1.020 185 L CA -0.424 54.412 54.840 -0.006 0.000 0.812 185 L CB 1.722 43.766 42.059 -0.026 0.000 1.264 185 L HN 0.361 nan 8.230 nan 0.000 0.439 186 S N 1.054 116.751 115.700 -0.004 0.000 2.576 186 S HA 0.129 4.599 4.470 0.000 0.000 0.272 186 S C -1.911 172.665 174.600 -0.040 0.000 1.352 186 S CA -0.840 57.352 58.200 -0.013 0.000 1.021 186 S CB 0.612 63.812 63.200 -0.001 0.000 0.887 186 S HN 0.437 nan 8.310 nan 0.000 0.542 187 P HA -0.120 nan 4.420 nan 0.000 0.216 187 P C 1.571 178.832 177.300 -0.064 0.000 1.153 187 P CA 1.386 64.460 63.100 -0.044 0.000 0.858 187 P CB 0.031 31.714 31.700 -0.028 0.000 0.789 188 R N -0.846 119.621 120.500 -0.055 0.000 2.081 188 R HA -0.038 4.302 4.340 0.000 0.000 0.235 188 R C 2.448 178.662 176.300 -0.142 0.000 1.131 188 R CA 1.632 57.691 56.100 -0.068 0.000 0.960 188 R CB -0.775 29.508 30.300 -0.028 0.000 0.856 188 R HN 0.179 nan 8.270 nan 0.000 0.436 189 S N 0.312 115.913 115.700 -0.165 0.000 2.368 189 S HA -0.119 4.351 4.470 0.000 0.000 0.224 189 S C 1.814 176.097 174.600 -0.528 0.000 1.029 189 S CA 0.926 58.885 58.200 -0.402 0.000 0.988 189 S CB -0.151 62.957 63.200 -0.154 0.000 0.838 189 S HN 0.321 nan 8.310 nan 0.000 0.462 190 R N 1.268 121.614 120.500 -0.258 0.000 2.094 190 R HA -0.170 4.170 4.340 0.000 0.000 0.239 190 R C 1.290 177.473 176.300 -0.196 0.000 1.137 190 R CA 2.105 58.090 56.100 -0.192 0.000 0.943 190 R CB -0.425 29.811 30.300 -0.105 0.000 0.850 190 R HN 0.237 nan 8.270 nan 0.000 0.433 191 D N -0.404 119.897 120.400 -0.166 0.000 2.178 191 D HA -0.129 4.511 4.640 0.000 0.000 0.202 191 D C 1.944 178.157 176.300 -0.146 0.000 0.974 191 D CA 0.916 54.842 54.000 -0.124 0.000 0.841 191 D CB -0.143 40.606 40.800 -0.085 0.000 0.953 191 D HN 0.120 nan 8.370 nan 0.000 0.478 192 R N 0.563 120.921 120.500 -0.237 0.000 2.073 192 R HA 0.036 4.376 4.340 0.000 0.000 0.229 192 R C 2.174 178.343 176.300 -0.218 0.000 1.120 192 R CA 0.618 56.588 56.100 -0.217 0.000 0.967 192 R CB -0.773 29.371 30.300 -0.260 0.000 0.862 192 R HN 0.248 nan 8.270 nan 0.000 0.436 193 L N -0.100 120.871 121.223 -0.420 0.000 2.012 193 L HA -0.140 4.200 4.340 0.000 0.000 0.210 193 L C 1.834 178.680 176.870 -0.040 0.000 1.073 193 L CA 1.595 56.355 54.840 -0.133 0.000 0.748 193 L CB -0.227 41.773 42.059 -0.097 0.000 0.891 193 L HN 0.254 nan 8.230 nan 0.000 0.431 194 L N -0.264 120.910 121.223 -0.082 0.000 2.093 194 L HA -0.202 4.138 4.340 0.000 0.000 0.208 194 L C 2.247 179.087 176.870 -0.051 0.000 1.085 194 L CA 1.372 56.171 54.840 -0.068 0.000 0.755 194 L CB -0.746 41.270 42.059 -0.071 0.000 0.904 194 L HN 0.413 nan 8.230 nan 0.000 0.435 195 D N 0.857 121.231 120.400 -0.043 0.000 2.092 195 D HA -0.226 4.414 4.640 0.000 0.000 0.193 195 D C 2.117 178.411 176.300 -0.010 0.000 0.994 195 D CA 1.615 55.601 54.000 -0.022 0.000 0.828 195 D CB -0.030 40.761 40.800 -0.014 0.000 0.963 195 D HN 0.249 nan 8.370 nan 0.000 0.450 196 I N -0.213 120.364 120.570 0.012 0.000 2.286 196 I HA -0.224 3.946 4.170 0.000 0.000 0.248 196 I C 2.349 178.453 176.117 -0.022 0.000 1.115 196 I CA 0.870 62.185 61.300 0.024 0.000 1.392 196 I CB -0.214 37.842 38.000 0.092 0.000 1.065 196 I HN 0.138 nan 8.210 nan 0.000 0.418 197 M N -0.433 119.141 119.600 -0.044 0.000 2.630 197 M HA -0.060 4.420 4.480 0.000 0.000 0.254 197 M C 1.740 177.972 176.300 -0.112 0.000 1.092 197 M CA 1.075 56.306 55.300 -0.115 0.000 1.087 197 M CB -0.111 32.397 32.600 -0.154 0.000 1.453 197 M HN 0.116 nan 8.290 nan 0.000 0.509 198 R N -0.378 120.090 120.500 -0.054 0.000 2.334 198 R HA 0.134 4.474 4.340 0.000 0.000 0.216 198 R C 0.878 177.171 176.300 -0.011 0.000 0.905 198 R CA 0.220 56.311 56.100 -0.015 0.000 1.064 198 R CB 0.366 30.659 30.300 -0.011 0.000 1.046 198 R HN 0.293 nan 8.270 nan 0.000 0.508 199 R N 0.792 121.272 120.500 -0.032 0.000 2.613 199 R HA 0.066 4.406 4.340 0.000 0.000 0.361 199 R C 0.118 176.394 176.300 -0.040 0.000 1.072 199 R CA -0.047 56.040 56.100 -0.022 0.000 1.089 199 R CB 1.102 31.395 30.300 -0.011 0.000 1.343 199 R HN 0.083 nan 8.270 nan 0.000 0.571 200 T N -2.063 112.441 114.554 -0.083 0.000 2.860 200 T HA 0.076 4.426 4.350 0.000 0.000 0.299 200 T C 1.440 176.118 174.700 -0.036 0.000 1.045 200 T CA -0.475 61.564 62.100 -0.102 0.000 1.071 200 T CB 1.565 70.285 68.868 -0.248 0.000 0.985 200 T HN 0.004 nan 8.240 nan 0.000 0.537 201 V N -1.296 118.602 119.914 -0.027 0.000 3.650 201 V HA 0.328 4.448 4.120 0.000 0.000 0.271 201 V C 0.730 176.835 176.094 0.018 0.000 1.281 201 V CA 0.143 62.443 62.300 -0.000 0.000 1.120 201 V CB -0.534 31.287 31.823 -0.004 0.000 0.856 201 V HN 0.917 nan 8.190 nan 0.000 0.443 202 T N 3.132 117.703 114.554 0.028 0.000 2.947 202 T HA 0.450 4.800 4.350 0.000 0.000 0.337 202 T C 0.147 174.930 174.700 0.139 0.000 1.139 202 T CA -0.188 61.947 62.100 0.057 0.000 0.992 202 T CB 0.230 69.123 68.868 0.041 0.000 1.043 202 T HN 0.405 nan 8.240 nan 0.000 0.498 203 N N 1.380 120.135 118.700 0.092 0.000 2.351 203 N HA 0.044 4.784 4.740 0.000 0.000 0.254 203 N C 1.358 176.861 175.510 -0.011 0.000 1.241 203 N CA 0.010 53.100 53.050 0.066 0.000 0.883 203 N CB 1.055 39.576 38.487 0.057 0.000 1.202 203 N HN 0.628 nan 8.380 nan 0.000 0.512 204 T N -2.403 112.153 114.554 0.003 0.000 3.129 204 T HA 0.270 4.620 4.350 0.000 0.000 0.251 204 T C 1.422 176.107 174.700 -0.024 0.000 1.117 204 T CA 0.176 62.268 62.100 -0.014 0.000 1.034 204 T CB 0.373 69.239 68.868 -0.002 0.000 0.968 204 T HN 0.009 nan 8.240 nan 0.000 0.526 205 L N -0.481 120.721 121.223 -0.034 0.000 2.613 205 L HA 0.457 4.797 4.340 0.000 0.000 0.200 205 L C 2.274 179.105 176.870 -0.065 0.000 1.467 205 L CA -0.569 54.250 54.840 -0.035 0.000 2.933 205 L CB -0.576 41.474 42.059 -0.015 0.000 2.750 205 L HN -0.015 nan 8.230 nan 0.000 0.990 206 L N 0.423 121.591 121.223 -0.092 0.000 2.013 206 L HA -0.177 4.164 4.340 0.000 0.000 0.212 206 L C -0.445 176.341 176.870 -0.141 0.000 1.073 206 L CA 1.695 56.482 54.840 -0.087 0.000 0.753 206 L CB -1.676 40.320 42.059 -0.105 0.000 0.890 206 L HN 0.327 nan 8.230 nan 0.000 0.432 207 P HA -0.159 nan 4.420 nan 0.000 0.219 207 P C 1.269 178.479 177.300 -0.150 0.000 1.146 207 P CA 1.550 64.515 63.100 -0.225 0.000 0.808 207 P CB -0.029 31.516 31.700 -0.258 0.000 0.779 208 A N -0.343 122.408 122.820 -0.114 0.000 2.121 208 A HA 0.047 4.367 4.320 0.000 0.000 0.218 208 A C 2.246 179.772 177.584 -0.097 0.000 1.154 208 A CA 1.594 53.578 52.037 -0.089 0.000 0.679 208 A CB -1.496 17.468 19.000 -0.061 0.000 0.795 208 A HN 0.303 nan 8.150 nan 0.000 0.458 209 G N -0.828 107.914 108.800 -0.096 0.000 2.880 209 G HA2 0.349 4.309 3.960 0.000 0.000 0.209 209 G HA3 0.349 4.309 3.960 0.000 0.000 0.209 209 G C 0.510 175.284 174.900 -0.210 0.000 1.157 209 G CA -0.227 44.815 45.100 -0.096 0.000 0.779 209 G HN 0.394 nan 8.290 nan 0.000 0.539 210 L N 0.957 121.989 121.223 -0.319 0.000 2.375 210 L HA 0.560 4.900 4.340 0.000 0.000 0.271 210 L C 1.190 177.641 176.870 -0.697 0.000 1.107 210 L CA -0.900 53.503 54.840 -0.730 0.000 0.806 210 L CB 0.993 42.771 42.059 -0.468 0.000 1.146 210 L HN 0.065 nan 8.230 nan 0.000 0.447 211 G N 0.749 108.894 108.800 -1.090 0.000 2.599 211 G HA2 0.156 4.116 3.960 0.000 0.000 0.264 211 G HA3 0.156 4.116 3.960 0.000 0.000 0.264 211 G C -0.498 174.297 174.900 -0.176 0.000 1.200 211 G CA -0.592 44.285 45.100 -0.371 0.000 0.896 211 G HN 0.649 nan 8.290 nan 0.000 0.536 212 K N -0.317 120.049 120.400 -0.057 0.000 2.451 212 K HA 0.336 4.656 4.320 0.000 0.000 0.280 212 K C 1.256 177.865 176.600 0.015 0.000 1.020 212 K CA 0.951 57.223 56.287 -0.025 0.000 1.008 212 K CB 0.022 32.517 32.500 -0.008 0.000 0.917 212 K HN 1.148 nan 8.250 nan 0.000 0.478 213 G N 1.866 110.670 108.800 0.007 0.000 2.176 213 G HA2 -0.286 3.674 3.960 0.000 0.000 0.253 213 G HA3 -0.286 3.674 3.960 0.000 0.000 0.253 213 G C 0.086 175.014 174.900 0.047 0.000 0.979 213 G CA 0.125 45.241 45.100 0.027 0.000 0.641 213 G HN 0.921 nan 8.290 nan 0.000 0.530 214 A N 0.440 123.290 122.820 0.049 0.000 2.388 214 A HA 0.756 5.076 4.320 0.000 0.000 0.257 214 A C 0.795 178.384 177.584 0.008 0.000 1.095 214 A CA 1.192 53.273 52.037 0.075 0.000 0.791 214 A CB 0.422 19.476 19.000 0.091 0.000 1.029 214 A HN 1.775 nan 8.150 nan 0.000 0.489 215 T N -0.486 114.071 114.554 0.005 0.000 2.932 215 T HA 0.706 5.056 4.350 0.000 0.000 0.289 215 T C -0.438 174.236 174.700 -0.044 0.000 1.039 215 T CA -0.592 61.496 62.100 -0.020 0.000 1.024 215 T CB 1.260 70.120 68.868 -0.013 0.000 1.090 215 T HN 0.977 nan 8.240 nan 0.000 0.496 216 I N 1.002 121.549 120.570 -0.039 0.000 2.586 216 I HA 0.612 4.782 4.170 0.000 0.000 0.288 216 I C -1.079 175.059 176.117 0.035 0.000 1.147 216 I CA -1.085 60.186 61.300 -0.048 0.000 1.047 216 I CB 1.495 39.424 38.000 -0.119 0.000 1.244 216 I HN 1.042 nan 8.210 nan 0.000 0.429 217 A N 6.470 129.282 122.820 -0.014 0.000 2.269 217 A HA 0.715 5.035 4.320 0.000 0.000 0.302 217 A C -0.818 176.737 177.584 -0.047 0.000 1.266 217 A CA 0.054 52.067 52.037 -0.041 0.000 0.894 217 A CB -0.192 18.746 19.000 -0.104 0.000 1.147 217 A HN 0.974 nan 8.150 nan 0.000 0.537 218 H N -0.270 118.683 119.070 -0.193 0.000 2.981 218 H HA 0.839 5.395 4.556 0.000 0.000 0.327 218 H C -1.164 174.060 175.328 -0.173 0.000 1.342 218 H CA -1.040 54.880 56.048 -0.212 0.000 1.123 218 H CB 1.309 30.985 29.762 -0.143 0.000 1.851 218 H HN 0.401 nan 8.280 nan 0.000 0.531 219 K N 1.210 121.476 120.400 -0.224 0.000 2.565 219 K HA 0.345 4.665 4.320 0.000 0.000 0.249 219 K C -1.014 175.573 176.600 -0.023 0.000 0.958 219 K CA -0.113 56.057 56.287 -0.195 0.000 0.806 219 K CB 1.756 34.200 32.500 -0.093 0.000 1.194 219 K HN 0.952 nan 8.250 nan 0.000 0.434 220 T N 0.007 114.555 114.554 -0.009 0.000 2.874 220 T HA 0.791 5.141 4.350 0.000 0.000 0.281 220 T C 0.368 175.073 174.700 0.009 0.000 0.994 220 T CA -0.529 61.595 62.100 0.039 0.000 1.015 220 T CB 1.453 70.356 68.868 0.059 0.000 1.028 220 T HN 0.592 nan 8.240 nan 0.000 0.523 221 G N 0.188 108.991 108.800 0.005 0.000 2.731 221 G HA2 0.526 4.487 3.960 0.000 0.000 0.298 221 G HA3 0.526 4.487 3.960 0.000 0.000 0.298 221 G C -2.064 172.828 174.900 -0.014 0.000 1.424 221 G CA -0.656 44.443 45.100 -0.002 0.000 1.029 221 G HN 0.804 nan 8.290 nan 0.000 0.518 222 D N 1.294 121.683 120.400 -0.018 0.000 2.763 222 D HA 0.248 4.888 4.640 0.000 0.000 0.235 222 D C 0.586 176.857 176.300 -0.048 0.000 1.334 222 D CA -0.609 53.367 54.000 -0.040 0.000 0.950 222 D CB 1.368 42.147 40.800 -0.035 0.000 1.433 222 D HN 0.458 nan 8.370 nan 0.000 0.580 223 I N 1.191 121.714 120.570 -0.078 0.000 3.856 223 I HA 0.593 4.763 4.170 0.000 0.000 0.330 223 I C 1.185 177.141 176.117 -0.268 0.000 1.546 223 I CA -0.169 61.080 61.300 -0.085 0.000 1.132 223 I CB 0.538 38.523 38.000 -0.024 0.000 1.157 223 I HN 0.517 nan 8.210 nan 0.000 0.440 224 G N 3.546 112.097 108.800 -0.415 0.000 3.444 224 G HA2 -0.406 3.554 3.960 0.000 0.000 0.222 224 G HA3 -0.406 3.554 3.960 0.000 0.000 0.222 224 G C 0.935 175.405 174.900 -0.716 0.000 1.358 224 G CA 0.706 45.221 45.100 -0.975 0.000 0.880 224 G HN 0.650 nan 8.290 nan 0.000 0.555 225 I N -0.265 120.011 120.570 -0.490 0.000 2.928 225 I HA 0.498 4.668 4.170 0.000 0.000 0.266 225 I C 0.384 176.460 176.117 -0.068 0.000 1.234 225 I CA 0.460 61.659 61.300 -0.168 0.000 1.483 225 I CB -0.088 37.897 38.000 -0.026 0.000 1.097 225 I HN 0.174 nan 8.210 nan 0.000 0.455 226 V N 1.309 121.177 119.914 -0.076 0.000 2.808 226 V HA 0.529 4.649 4.120 0.000 0.000 0.308 226 V C -0.660 175.403 176.094 -0.051 0.000 1.099 226 V CA -0.731 61.561 62.300 -0.014 0.000 0.920 226 V CB 2.482 34.334 31.823 0.048 0.000 1.014 226 V HN 0.067 nan 8.190 nan 0.000 0.425 227 V N 3.020 122.906 119.914 -0.046 0.000 2.760 227 V HA 1.050 5.170 4.120 0.000 0.000 0.309 227 V C -0.016 176.040 176.094 -0.064 0.000 1.077 227 V CA 0.673 62.942 62.300 -0.051 0.000 0.910 227 V CB 1.841 33.636 31.823 -0.047 0.000 1.008 227 V HN 1.232 nan 8.190 nan 0.000 0.424 228 G N 3.621 112.389 108.800 -0.054 0.000 2.559 228 G HA2 0.617 4.577 3.960 0.000 0.000 0.291 228 G HA3 0.617 4.577 3.960 0.000 0.000 0.291 228 G C -2.290 172.592 174.900 -0.030 0.000 1.424 228 G CA -0.288 44.770 45.100 -0.070 0.000 0.786 228 G HN 0.798 nan 8.290 nan 0.000 0.485 229 D N -1.306 119.075 120.400 -0.032 0.000 2.706 229 D HA 0.718 5.358 4.640 0.000 0.000 0.225 229 D C -0.740 175.547 176.300 -0.023 0.000 1.241 229 D CA 0.517 54.523 54.000 0.011 0.000 0.784 229 D CB 2.071 42.886 40.800 0.025 0.000 1.521 229 D HN 1.136 nan 8.370 nan 0.000 0.461 230 A N 0.758 123.577 122.820 -0.001 0.000 2.589 230 A HA 0.940 5.260 4.320 0.000 0.000 0.296 230 A C -0.184 177.357 177.584 -0.071 0.000 1.062 230 A CA 0.186 52.197 52.037 -0.043 0.000 0.686 230 A CB 1.643 20.642 19.000 -0.002 0.000 1.282 230 A HN 1.011 nan 8.150 nan 0.000 0.404 231 G N -0.331 108.407 108.800 -0.104 0.000 2.360 231 G HA2 0.553 4.513 3.960 0.000 0.000 0.276 231 G HA3 0.553 4.513 3.960 0.000 0.000 0.276 231 G C -1.450 173.374 174.900 -0.127 0.000 1.256 231 G CA 0.005 45.009 45.100 -0.161 0.000 0.890 231 G HN 1.338 nan 8.290 nan 0.000 0.486 232 M N 0.862 120.376 119.600 -0.143 0.000 2.326 232 M HA 0.689 5.169 4.480 0.000 0.000 0.306 232 M C -1.365 174.811 176.300 -0.206 0.000 1.054 232 M CA -0.761 54.451 55.300 -0.147 0.000 0.922 232 M CB 2.088 34.626 32.600 -0.102 0.000 1.632 232 M HN 0.378 nan 8.290 nan 0.000 0.436 233 V N 4.091 123.781 119.914 -0.374 0.000 2.435 233 V HA 0.429 4.549 4.120 0.000 0.000 0.290 233 V C -0.672 175.263 176.094 -0.264 0.000 1.030 233 V CA -0.731 61.322 62.300 -0.412 0.000 0.881 233 V CB 1.784 33.107 31.823 -0.834 0.000 0.983 233 V HN 0.749 nan 8.190 nan 0.000 0.445 234 D N 5.183 125.519 120.400 -0.108 0.000 2.233 234 D HA 0.486 5.126 4.640 0.000 0.000 0.240 234 D C -0.282 176.049 176.300 0.052 0.000 1.074 234 D CA -0.190 53.792 54.000 -0.030 0.000 0.838 234 D CB 1.926 42.713 40.800 -0.021 0.000 1.124 234 D HN 0.391 nan 8.370 nan 0.000 0.475 235 M N 2.669 122.322 119.600 0.088 0.000 2.314 235 M HA 0.206 4.686 4.480 0.000 0.000 0.342 235 M C -1.368 174.985 176.300 0.088 0.000 1.171 235 M CA -1.802 53.586 55.300 0.147 0.000 1.098 235 M CB 1.512 34.164 32.600 0.086 0.000 1.559 235 M HN 0.043 nan 8.290 nan 0.000 0.459 236 P HA -0.161 nan 4.420 nan 0.000 0.219 236 P C 0.437 177.757 177.300 0.034 0.000 1.146 236 P CA 1.478 64.616 63.100 0.064 0.000 0.808 236 P CB -0.428 31.318 31.700 0.077 0.000 0.779 237 N N -0.747 117.968 118.700 0.024 0.000 2.571 237 N HA 0.003 4.743 4.740 0.000 0.000 0.189 237 N C 1.336 176.839 175.510 -0.012 0.000 1.154 237 N CA 1.276 54.325 53.050 -0.001 0.000 0.907 237 N CB -1.045 37.430 38.487 -0.020 0.000 0.977 237 N HN 0.264 nan 8.380 nan 0.000 0.449 238 G N -1.412 107.384 108.800 -0.005 0.000 2.218 238 G HA2 -0.259 3.701 3.960 0.000 0.000 0.216 238 G HA3 -0.259 3.701 3.960 0.000 0.000 0.216 238 G C -0.236 174.649 174.900 -0.025 0.000 0.994 238 G CA -0.000 45.091 45.100 -0.014 0.000 0.637 238 G HN 0.487 nan 8.290 nan 0.000 0.505 239 Q N -0.076 119.705 119.800 -0.030 0.000 2.312 239 Q HA 0.648 4.988 4.340 0.000 0.000 0.236 239 Q C 0.332 176.326 176.000 -0.010 0.000 0.965 239 Q CA -0.226 55.547 55.803 -0.050 0.000 0.894 239 Q CB 1.092 29.774 28.738 -0.094 0.000 1.225 239 Q HN 0.441 nan 8.270 nan 0.000 0.478 240 R N 1.154 121.640 120.500 -0.023 0.000 2.673 240 R HA 0.447 4.787 4.340 0.000 0.000 0.281 240 R C -1.892 174.440 176.300 0.054 0.000 0.991 240 R CA -0.475 55.624 56.100 -0.002 0.000 0.896 240 R CB 1.199 31.484 30.300 -0.025 0.000 1.201 240 R HN 0.705 nan 8.270 nan 0.000 0.457 241 Y N 0.704 120.997 120.300 -0.011 0.000 2.588 241 Y HA 0.637 5.187 4.550 -0.000 0.000 0.343 241 Y C -1.151 174.820 175.900 0.117 0.000 1.065 241 Y CA -1.272 56.846 58.100 0.030 0.000 1.038 241 Y CB 1.105 39.640 38.460 0.125 0.000 1.297 241 Y HN 0.305 nan 8.280 nan 0.000 0.467 242 V N -0.062 120.049 119.914 0.329 0.000 2.612 242 V HA 1.035 5.155 4.120 0.000 0.000 0.301 242 V C -0.350 175.888 176.094 0.240 0.000 1.046 242 V CA -0.480 61.950 62.300 0.216 0.000 0.946 242 V CB 0.844 32.809 31.823 0.237 0.000 1.003 242 V HN 1.522 nan 8.190 nan 0.000 0.459 243 A N 2.825 125.645 122.820 0.000 0.000 2.488 243 A HA 1.016 5.336 4.320 0.000 0.000 0.298 243 A C -0.396 176.984 177.584 -0.339 0.000 1.044 243 A CA -0.142 51.647 52.037 -0.413 0.000 0.693 243 A CB 1.638 20.478 19.000 -0.267 0.000 1.272 243 A HN 2.471 nan 8.150 nan 0.000 0.402 244 A N 1.861 124.409 122.820 -0.453 0.000 2.488 244 A HA 0.843 5.163 4.320 0.000 0.000 0.298 244 A C -0.924 176.522 177.584 -0.231 0.000 1.044 244 A CA -0.196 51.708 52.037 -0.221 0.000 0.693 244 A CB 1.389 20.357 19.000 -0.055 0.000 1.272 244 A HN 1.634 nan 8.150 nan 0.000 0.402 245 M N 3.082 122.586 119.600 -0.160 0.000 2.371 245 M HA 0.686 5.166 4.480 0.000 0.000 0.287 245 M C -2.053 174.126 176.300 -0.201 0.000 1.149 245 M CA -0.487 54.735 55.300 -0.130 0.000 0.929 245 M CB 1.812 34.397 32.600 -0.025 0.000 1.683 245 M HN 0.655 nan 8.290 nan 0.000 0.470 246 M N 4.570 123.944 119.600 -0.377 0.000 2.395 246 M HA 0.618 5.098 4.480 0.000 0.000 0.307 246 M C -1.466 174.512 176.300 -0.537 0.000 1.091 246 M CA -0.777 54.174 55.300 -0.581 0.000 0.919 246 M CB 1.847 33.760 32.600 -1.145 0.000 1.662 246 M HN 0.473 nan 8.290 nan 0.000 0.440 247 V N 3.107 122.876 119.914 -0.242 0.000 2.482 247 V HA 0.388 4.508 4.120 0.000 0.000 0.295 247 V C -0.133 175.999 176.094 0.063 0.000 1.026 247 V CA -1.065 61.212 62.300 -0.038 0.000 0.856 247 V CB 2.151 33.965 31.823 -0.016 0.000 1.001 247 V HN 0.722 nan 8.190 nan 0.000 0.424 248 K N 5.306 125.825 120.400 0.198 0.000 2.298 248 K HA 0.678 4.999 4.320 0.000 0.000 0.280 248 K C -0.050 176.600 176.600 0.083 0.000 1.032 248 K CA -0.471 55.908 56.287 0.153 0.000 0.958 248 K CB 0.997 33.604 32.500 0.179 0.000 0.978 248 K HN 0.823 nan 8.250 nan 0.000 0.472 249 R N 1.359 121.886 120.500 0.045 0.000 2.764 249 R HA 0.452 4.793 4.340 0.000 0.000 0.270 249 R C -3.165 173.153 176.300 0.031 0.000 1.014 249 R CA -2.229 53.890 56.100 0.030 0.000 0.904 249 R CB 0.371 30.677 30.300 0.009 0.000 1.236 249 R HN 0.226 nan 8.270 nan 0.000 0.466 250 P HA -0.080 nan 4.420 nan 0.000 0.267 250 P C -1.049 176.303 177.300 0.087 0.000 1.200 250 P CA -0.072 63.073 63.100 0.074 0.000 0.772 250 P CB 0.149 31.890 31.700 0.068 0.000 0.855 251 Y N 3.547 123.862 120.300 0.025 0.000 2.887 251 Y HA -0.209 4.341 4.550 -0.001 0.000 0.350 251 Y C 1.180 177.093 175.900 0.021 0.000 1.294 251 Y CA 1.339 59.453 58.100 0.023 0.000 1.622 251 Y CB -0.700 37.773 38.460 0.020 0.000 1.201 251 Y HN 0.455 nan 8.280 nan 0.000 0.546 252 N N 1.764 120.420 118.700 -0.073 0.000 2.741 252 N HA -0.290 4.450 4.740 0.000 0.000 0.251 252 N C -0.895 174.638 175.510 0.039 0.000 1.112 252 N CA 1.302 54.361 53.050 0.016 0.000 0.750 252 N CB -1.237 37.349 38.487 0.164 0.000 1.119 252 N HN 0.667 nan 8.380 nan 0.000 0.561 253 D N 0.969 121.386 120.400 0.029 0.000 2.382 253 D HA 0.056 4.696 4.640 0.000 0.000 0.259 253 D C -0.857 175.453 176.300 0.016 0.000 1.224 253 D CA -1.368 52.650 54.000 0.031 0.000 0.894 253 D CB 0.926 41.746 40.800 0.032 0.000 1.127 253 D HN 0.165 nan 8.370 nan 0.000 0.487 254 P HA -0.139 nan 4.420 nan 0.000 0.219 254 P C 1.156 178.461 177.300 0.008 0.000 1.146 254 P CA 0.756 63.863 63.100 0.011 0.000 0.808 254 P CB 0.360 32.068 31.700 0.013 0.000 0.779 255 R N -0.211 120.295 120.500 0.011 0.000 2.139 255 R HA -0.089 4.251 4.340 0.000 0.000 0.243 255 R C 2.661 178.965 176.300 0.008 0.000 1.145 255 R CA 1.622 57.728 56.100 0.010 0.000 0.976 255 R CB -1.191 29.117 30.300 0.014 0.000 0.866 255 R HN 0.274 nan 8.270 nan 0.000 0.449 256 G N 0.119 108.923 108.800 0.006 0.000 2.404 256 G HA2 -0.279 3.681 3.960 0.000 0.000 0.215 256 G HA3 -0.279 3.681 3.960 0.000 0.000 0.215 256 G C 1.484 176.382 174.900 -0.003 0.000 1.174 256 G CA 0.896 45.997 45.100 0.003 0.000 0.780 256 G HN 0.463 nan 8.290 nan 0.000 0.537 257 S N 0.709 116.406 115.700 -0.006 0.000 2.387 257 S HA -0.066 4.404 4.470 0.000 0.000 0.226 257 S C 2.056 176.653 174.600 -0.005 0.000 1.026 257 S CA 1.690 59.885 58.200 -0.007 0.000 0.972 257 S CB -0.186 63.010 63.200 -0.008 0.000 0.814 257 S HN 0.326 nan 8.310 nan 0.000 0.477 258 E N 1.418 121.616 120.200 -0.003 0.000 2.110 258 E HA -0.086 4.264 4.350 0.000 0.000 0.193 258 E C 1.827 178.425 176.600 -0.003 0.000 0.988 258 E CA 0.950 57.347 56.400 -0.004 0.000 0.804 258 E CB -0.642 29.056 29.700 -0.003 0.000 0.745 258 E HN 0.485 nan 8.360 nan 0.000 0.458 259 L N 0.235 121.459 121.223 0.002 0.000 2.046 259 L HA -0.049 4.292 4.340 0.000 0.000 0.208 259 L C 2.109 178.986 176.870 0.011 0.000 1.077 259 L CA 1.545 56.389 54.840 0.005 0.000 0.747 259 L CB -0.394 41.672 42.059 0.011 0.000 0.896 259 L HN 0.256 nan 8.230 nan 0.000 0.432 260 I N -0.833 119.744 120.570 0.012 0.000 2.179 260 I HA -0.320 3.850 4.170 0.000 0.000 0.242 260 I C 2.629 178.763 176.117 0.027 0.000 1.088 260 I CA 1.306 62.621 61.300 0.026 0.000 1.357 260 I CB -0.392 37.615 38.000 0.011 0.000 1.051 260 I HN 0.244 nan 8.210 nan 0.000 0.409 261 R N 0.532 121.035 120.500 0.004 0.000 2.083 261 R HA -0.211 4.129 4.340 0.000 0.000 0.237 261 R C 2.371 178.662 176.300 -0.014 0.000 1.137 261 R CA 1.585 57.680 56.100 -0.009 0.000 0.951 261 R CB -0.377 29.912 30.300 -0.019 0.000 0.851 261 R HN 0.503 nan 8.270 nan 0.000 0.434 262 Q N 0.001 119.791 119.800 -0.016 0.000 2.020 262 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 262 Q C 2.265 178.235 176.000 -0.049 0.000 0.982 262 Q CA 1.713 57.498 55.803 -0.031 0.000 0.838 262 Q CB -0.191 28.531 28.738 -0.027 0.000 0.899 262 Q HN 0.165 nan 8.270 nan 0.000 0.423 263 V N 0.573 120.466 119.914 -0.035 0.000 2.332 263 V HA -0.287 3.833 4.120 0.000 0.000 0.248 263 V C 2.393 178.414 176.094 -0.123 0.000 1.055 263 V CA 1.926 64.180 62.300 -0.076 0.000 1.038 263 V CB -0.705 31.117 31.823 -0.001 0.000 0.651 263 V HN 0.378 nan 8.190 nan 0.000 0.450 264 S N -0.517 115.191 115.700 0.013 0.000 2.359 264 S HA -0.298 4.172 4.470 0.000 0.000 0.224 264 S C 2.221 176.809 174.600 -0.020 0.000 1.035 264 S CA 2.243 60.483 58.200 0.066 0.000 1.018 264 S CB -0.313 62.953 63.200 0.110 0.000 0.876 264 S HN 0.562 nan 8.310 nan 0.000 0.448 265 R N -0.077 120.399 120.500 -0.041 0.000 2.073 265 R HA -0.020 4.320 4.340 0.000 0.000 0.234 265 R C 2.514 178.767 176.300 -0.078 0.000 1.134 265 R CA 1.920 57.996 56.100 -0.040 0.000 0.952 265 R CB -0.300 29.972 30.300 -0.048 0.000 0.850 265 R HN 0.467 nan 8.270 nan 0.000 0.433 266 M N -0.459 119.053 119.600 -0.147 0.000 2.080 266 M HA -0.189 4.291 4.480 0.000 0.000 0.260 266 M C 2.197 178.282 176.300 -0.358 0.000 1.068 266 M CA 1.568 56.742 55.300 -0.210 0.000 1.109 266 M CB -0.101 32.374 32.600 -0.209 0.000 1.342 266 M HN 0.051 nan 8.290 nan 0.000 0.405 267 V N -0.943 118.651 119.914 -0.533 0.000 2.307 267 V HA -0.287 3.833 4.120 0.000 0.000 0.245 267 V C 2.107 177.654 176.094 -0.913 0.000 1.045 267 V CA 1.900 63.638 62.300 -0.937 0.000 1.024 267 V CB -0.878 30.140 31.823 -1.342 0.000 0.651 267 V HN 0.413 nan 8.190 nan 0.000 0.449 268 Y N 0.895 120.882 120.300 -0.522 0.000 2.165 268 Y HA -0.286 4.264 4.550 0.000 0.000 0.286 268 Y C 2.691 178.481 175.900 -0.184 0.000 1.155 268 Y CA 2.066 60.024 58.100 -0.236 0.000 1.164 268 Y CB -0.184 38.276 38.460 -0.001 0.000 0.978 268 Y HN 0.296 nan 8.280 nan 0.000 0.513 269 Q N -0.549 119.228 119.800 -0.039 0.000 2.119 269 Q HA -0.166 4.174 4.340 0.000 0.000 0.201 269 Q C 2.506 178.417 176.000 -0.148 0.000 0.972 269 Q CA 1.199 56.973 55.803 -0.047 0.000 0.847 269 Q CB -0.314 28.410 28.738 -0.024 0.000 0.903 269 Q HN 0.609 nan 8.270 nan 0.000 0.433 270 A N 0.648 123.311 122.820 -0.261 0.000 1.877 270 A HA -0.169 4.151 4.320 0.000 0.000 0.216 270 A C 1.690 179.205 177.584 -0.114 0.000 1.186 270 A CA 1.209 53.104 52.037 -0.236 0.000 0.620 270 A CB -0.674 18.106 19.000 -0.367 0.000 0.822 270 A HN 0.293 nan 8.150 nan 0.000 0.443 271 F N 0.362 120.136 119.950 -0.294 0.000 2.216 271 F HA -0.065 4.463 4.527 0.001 0.000 0.300 271 F C 2.317 177.951 175.800 -0.277 0.000 1.085 271 F CA 0.853 58.667 58.000 -0.310 0.000 1.326 271 F CB -1.020 37.728 39.000 -0.420 0.000 1.027 271 F HN 0.373 nan 8.300 nan 0.000 0.497 272 E N 0.450 120.571 120.200 -0.133 0.000 2.051 272 E HA -0.205 4.145 4.350 0.000 0.000 0.192 272 E C 2.117 178.680 176.600 -0.062 0.000 0.991 272 E CA 1.332 57.655 56.400 -0.128 0.000 0.799 272 E CB -0.045 29.585 29.700 -0.116 0.000 0.748 272 E HN 0.415 nan 8.360 nan 0.000 0.449 273 K N 0.419 120.787 120.400 -0.052 0.000 2.057 273 K HA -0.072 4.248 4.320 0.000 0.000 0.206 273 K C 1.693 178.274 176.600 -0.032 0.000 1.050 273 K CA 0.759 57.024 56.287 -0.037 0.000 0.935 273 K CB -0.128 32.348 32.500 -0.040 0.000 0.715 273 K HN 0.116 nan 8.250 nan 0.000 0.439 274 L N 1.748 122.956 121.223 -0.025 0.000 2.747 274 L HA 0.049 4.389 4.340 0.000 0.000 0.248 274 L C 0.167 177.010 176.870 -0.044 0.000 1.191 274 L CA -0.333 54.491 54.840 -0.026 0.000 1.003 274 L CB -0.634 41.421 42.059 -0.007 0.000 1.235 274 L HN 0.199 nan 8.230 nan 0.000 0.426 275 S N 0.000 115.674 115.700 -0.044 0.000 2.498 275 S HA 0.000 4.470 4.470 0.000 0.000 0.327 275 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 275 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 275 S HN 0.000 nan 8.310 nan 0.000 0.517