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 2qpp_1_A DATA FIRST_RESID 29 DATA SEQUENCE RMADLSELLK EGTKEAHDRA ENTQFVKDFL KGNIKKELFK LATTALYFTY DATA SEQUENCE SALEEEMERN KDHPAFAPLY FPMELHRKEA LTKDMEYFFG ENWEEQVQAP DATA SEQUENCE KAAQKYVERI HYIGQNEPEL LVAHAYTRYM GDLSGGQVLK KVAQRALKLP DATA SEQUENCE STGEGTQFYL FENVDNAQQF KQLYRARMNA LDLNMKTKER IVEEANKAFE DATA SEQUENCE YNMQIFNELD QAGS 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 29 R HA 0.000 nan 4.340 nan 0.000 0.208 29 R C 0.000 176.302 176.300 0.004 0.000 0.893 29 R CA 0.000 56.102 56.100 0.003 0.000 0.921 29 R CB 0.000 30.302 30.300 0.004 0.000 0.687 30 M N -0.163 119.439 119.600 0.003 0.000 2.618 30 M HA 0.474 4.943 4.480 -0.018 0.000 0.240 30 M C 1.435 177.736 176.300 0.001 0.000 1.123 30 M CA 1.279 56.581 55.300 0.003 0.000 1.060 30 M CB 0.517 33.119 32.600 0.003 0.000 1.535 30 M HN 0.160 nan 8.290 nan 0.000 0.507 31 A N 0.192 123.012 122.820 0.000 0.000 2.218 31 A HA 0.102 4.411 4.320 -0.018 0.000 0.209 31 A C 0.042 177.625 177.584 -0.002 0.000 1.168 31 A CA 0.062 52.099 52.037 -0.001 0.000 0.804 31 A CB -0.341 18.659 19.000 0.000 0.000 0.834 31 A HN 0.445 nan 8.150 nan 0.000 0.482 32 D N 0.119 120.518 120.400 -0.002 0.000 2.390 32 D HA 0.158 4.787 4.640 -0.018 0.000 0.249 32 D C 1.190 177.486 176.300 -0.007 0.000 1.144 32 D CA -0.230 53.769 54.000 -0.002 0.000 0.880 32 D CB 1.211 42.012 40.800 0.002 0.000 1.182 32 D HN 0.090 nan 8.370 nan 0.000 0.451 33 L N 3.722 124.938 121.223 -0.012 0.000 2.043 33 L HA -0.274 4.055 4.340 -0.018 0.000 0.212 33 L C 2.170 179.010 176.870 -0.050 0.000 1.075 33 L CA 2.183 57.005 54.840 -0.028 0.000 0.752 33 L CB -0.963 41.082 42.059 -0.023 0.000 0.891 33 L HN 0.511 nan 8.230 nan 0.000 0.432 34 S N -1.643 114.047 115.700 -0.017 0.000 2.382 34 S HA -0.175 4.285 4.470 -0.018 0.000 0.228 34 S C 1.810 176.417 174.600 0.013 0.000 1.027 34 S CA 1.111 59.317 58.200 0.010 0.000 0.991 34 S CB -0.596 62.646 63.200 0.070 0.000 0.823 34 S HN 0.580 nan 8.310 nan 0.000 0.469 35 E N 1.674 121.879 120.200 0.009 0.000 2.046 35 E HA 0.053 4.392 4.350 -0.018 0.000 0.190 35 E C 2.234 178.831 176.600 -0.004 0.000 0.982 35 E CA 0.913 57.320 56.400 0.011 0.000 0.800 35 E CB -0.574 29.131 29.700 0.009 0.000 0.756 35 E HN 0.545 nan 8.360 nan 0.000 0.449 36 L N 0.593 121.804 121.223 -0.019 0.000 2.079 36 L HA -0.199 4.130 4.340 -0.018 0.000 0.210 36 L C 2.592 179.436 176.870 -0.044 0.000 1.081 36 L CA 0.906 55.730 54.840 -0.026 0.000 0.752 36 L CB -0.417 41.626 42.059 -0.028 0.000 0.896 36 L HN 0.093 nan 8.230 nan 0.000 0.433 37 L N -0.659 120.505 121.223 -0.099 0.000 2.109 37 L HA -0.183 4.146 4.340 -0.018 0.000 0.207 37 L C 2.702 179.572 176.870 0.000 0.000 1.086 37 L CA 1.146 55.884 54.840 -0.169 0.000 0.760 37 L CB -0.370 41.322 42.059 -0.612 0.000 0.910 37 L HN 0.207 nan 8.230 nan 0.000 0.437 38 K N 0.252 120.683 120.400 0.051 0.000 2.031 38 K HA -0.160 4.149 4.320 -0.018 0.000 0.205 38 K C 1.939 178.565 176.600 0.044 0.000 1.049 38 K CA 1.332 57.684 56.287 0.107 0.000 0.939 38 K CB 0.110 32.669 32.500 0.098 0.000 0.717 38 K HN 0.320 nan 8.250 nan 0.000 0.438 39 E N -0.654 119.559 120.200 0.021 0.000 2.047 39 E HA -0.122 4.217 4.350 -0.018 0.000 0.191 39 E C 1.964 178.563 176.600 -0.000 0.000 0.987 39 E CA 1.050 57.453 56.400 0.006 0.000 0.799 39 E CB -0.155 29.547 29.700 0.003 0.000 0.752 39 E HN 0.468 nan 8.360 nan 0.000 0.449 40 G N 0.936 109.736 108.800 0.001 0.000 2.470 40 G HA2 -0.229 3.720 3.960 -0.018 0.000 0.220 40 G HA3 -0.229 3.720 3.960 -0.018 0.000 0.220 40 G C 1.560 176.454 174.900 -0.009 0.000 1.121 40 G CA 1.452 46.550 45.100 -0.003 0.000 0.766 40 G HN 0.371 nan 8.290 nan 0.000 0.553 41 T N -2.831 111.721 114.554 -0.004 0.000 3.174 41 T HA 0.341 4.681 4.350 -0.018 0.000 0.269 41 T C 1.591 176.195 174.700 -0.159 0.000 1.017 41 T CA 0.057 62.106 62.100 -0.085 0.000 0.899 41 T CB 0.589 69.462 68.868 0.009 0.000 1.077 41 T HN 0.170 nan 8.240 nan 0.000 0.552 42 K N 1.513 121.871 120.400 -0.070 0.000 2.009 42 K HA -0.194 4.115 4.320 -0.018 0.000 0.210 42 K C 1.893 178.461 176.600 -0.053 0.000 1.049 42 K CA 1.887 58.147 56.287 -0.045 0.000 0.929 42 K CB -0.105 32.383 32.500 -0.021 0.000 0.714 42 K HN 0.286 nan 8.250 nan 0.000 0.440 43 E N 0.103 120.264 120.200 -0.064 0.000 2.085 43 E HA -0.168 4.171 4.350 -0.018 0.000 0.194 43 E C 1.749 178.289 176.600 -0.101 0.000 0.994 43 E CA 1.523 57.888 56.400 -0.059 0.000 0.801 43 E CB -0.218 29.453 29.700 -0.047 0.000 0.743 43 E HN 0.435 nan 8.360 nan 0.000 0.453 44 A N 0.313 123.011 122.820 -0.203 0.000 1.933 44 A HA -0.246 4.063 4.320 -0.018 0.000 0.218 44 A C 2.139 179.490 177.584 -0.387 0.000 1.175 44 A CA 1.784 53.624 52.037 -0.328 0.000 0.628 44 A CB -0.717 17.959 19.000 -0.538 0.000 0.814 44 A HN 0.379 nan 8.150 nan 0.000 0.444 45 H N -0.095 118.664 119.070 -0.517 0.000 2.357 45 H HA -0.116 4.429 4.556 -0.018 0.000 0.301 45 H C 1.358 176.665 175.328 -0.035 0.000 1.082 45 H CA 1.731 57.640 56.048 -0.232 0.000 1.342 45 H CB -0.026 29.659 29.762 -0.128 0.000 1.389 45 H HN 0.407 nan 8.280 nan 0.000 0.511 46 D N 0.485 120.918 120.400 0.056 0.000 2.104 46 D HA -0.144 4.485 4.640 -0.018 0.000 0.194 46 D C 2.480 178.783 176.300 0.005 0.000 0.994 46 D CA 0.830 54.855 54.000 0.042 0.000 0.830 46 D CB -0.293 40.526 40.800 0.032 0.000 0.959 46 D HN 0.325 nan 8.370 nan 0.000 0.452 47 R N 0.385 120.880 120.500 -0.008 0.000 2.083 47 R HA -0.088 4.241 4.340 -0.018 0.000 0.237 47 R C 2.295 178.624 176.300 0.048 0.000 1.137 47 R CA 1.391 57.501 56.100 0.016 0.000 0.951 47 R CB -0.278 30.030 30.300 0.013 0.000 0.851 47 R HN 0.130 nan 8.270 nan 0.000 0.434 48 A N 1.006 123.861 122.820 0.059 0.000 1.902 48 A HA -0.197 4.112 4.320 -0.018 0.000 0.217 48 A C 1.874 179.465 177.584 0.012 0.000 1.181 48 A CA 1.409 53.526 52.037 0.133 0.000 0.623 48 A CB -0.382 18.759 19.000 0.235 0.000 0.818 48 A HN 0.347 nan 8.150 nan 0.000 0.443 49 E N -0.220 119.937 120.200 -0.072 0.000 2.160 49 E HA -0.143 4.196 4.350 -0.018 0.000 0.195 49 E C 0.681 177.266 176.600 -0.024 0.000 0.991 49 E CA 1.089 57.456 56.400 -0.055 0.000 0.810 49 E CB -0.098 29.592 29.700 -0.017 0.000 0.742 49 E HN 0.574 nan 8.360 nan 0.000 0.466 50 N N 0.249 118.946 118.700 -0.005 0.000 2.214 50 N HA -0.002 4.727 4.740 -0.018 0.000 0.214 50 N C -0.060 175.456 175.510 0.010 0.000 1.132 50 N CA 0.104 53.156 53.050 0.002 0.000 0.856 50 N CB 1.039 39.533 38.487 0.011 0.000 1.020 50 N HN -0.050 nan 8.380 nan 0.000 0.509 51 T N 0.414 114.977 114.554 0.014 0.000 2.899 51 T HA 0.013 4.352 4.350 -0.018 0.000 0.295 51 T C 1.408 176.121 174.700 0.022 0.000 1.033 51 T CA -0.004 62.122 62.100 0.043 0.000 1.084 51 T CB 1.542 70.477 68.868 0.112 0.000 0.979 51 T HN -0.016 nan 8.240 nan 0.000 0.532 52 Q N 3.016 122.852 119.800 0.060 0.000 2.096 52 Q HA -0.084 4.246 4.340 -0.018 0.000 0.204 52 Q C 1.693 177.727 176.000 0.056 0.000 0.982 52 Q CA 2.040 57.876 55.803 0.055 0.000 0.850 52 Q CB -0.663 28.121 28.738 0.076 0.000 0.901 52 Q HN 0.838 nan 8.270 nan 0.000 0.422 53 F N -0.691 119.235 119.950 -0.040 0.000 2.134 53 F HA -0.157 4.359 4.527 -0.018 0.000 0.299 53 F C 1.821 177.552 175.800 -0.117 0.000 1.097 53 F CA 1.360 59.329 58.000 -0.052 0.000 1.264 53 F CB -0.362 38.620 39.000 -0.029 0.000 1.001 53 F HN -0.041 nan 8.300 nan 0.000 0.479 54 V N 0.891 120.631 119.914 -0.290 0.000 2.343 54 V HA -0.305 3.804 4.120 -0.018 0.000 0.247 54 V C 2.432 178.409 176.094 -0.195 0.000 1.051 54 V CA 2.207 64.287 62.300 -0.368 0.000 1.036 54 V CB -0.675 30.929 31.823 -0.365 0.000 0.654 54 V HN 0.290 nan 8.190 nan 0.000 0.451 55 K N -0.382 119.940 120.400 -0.130 0.000 2.097 55 K HA -0.184 4.125 4.320 -0.018 0.000 0.206 55 K C 1.886 178.427 176.600 -0.098 0.000 1.049 55 K CA 1.622 57.861 56.287 -0.080 0.000 0.933 55 K CB -0.270 32.201 32.500 -0.048 0.000 0.717 55 K HN 0.460 nan 8.250 nan 0.000 0.442 56 D N 0.166 120.484 120.400 -0.136 0.000 2.183 56 D HA -0.123 4.506 4.640 -0.018 0.000 0.203 56 D C 1.593 177.775 176.300 -0.197 0.000 0.969 56 D CA 0.665 54.580 54.000 -0.143 0.000 0.842 56 D CB -0.161 40.573 40.800 -0.109 0.000 0.957 56 D HN 0.071 nan 8.370 nan 0.000 0.484 57 F N 1.440 121.115 119.950 -0.457 0.000 2.075 57 F HA -0.146 4.371 4.527 -0.018 0.000 0.297 57 F C 2.138 177.796 175.800 -0.238 0.000 1.113 57 F CA 1.245 58.997 58.000 -0.415 0.000 1.218 57 F CB -0.317 38.344 39.000 -0.565 0.000 0.984 57 F HN -0.145 nan 8.300 nan 0.000 0.472 58 L N 0.261 121.469 121.223 -0.026 0.000 2.127 58 L HA -0.239 4.090 4.340 -0.018 0.000 0.211 58 L C 2.280 179.057 176.870 -0.154 0.000 1.089 58 L CA 1.506 56.311 54.840 -0.059 0.000 0.757 58 L CB -0.674 41.398 42.059 0.020 0.000 0.899 58 L HN 0.105 nan 8.230 nan 0.000 0.434 59 K N -0.138 120.173 120.400 -0.148 0.000 2.365 59 K HA 0.016 4.325 4.320 -0.018 0.000 0.199 59 K C 1.222 177.714 176.600 -0.180 0.000 1.045 59 K CA 0.703 56.908 56.287 -0.136 0.000 0.962 59 K CB -0.012 32.428 32.500 -0.101 0.000 0.759 59 K HN 0.452 nan 8.250 nan 0.000 0.469 60 G N 1.507 110.143 108.800 -0.273 0.000 2.130 60 G HA2 -0.190 3.759 3.960 -0.018 0.000 0.216 60 G HA3 -0.190 3.759 3.960 -0.018 0.000 0.216 60 G C 0.293 175.057 174.900 -0.228 0.000 0.999 60 G CA 0.063 44.982 45.100 -0.301 0.000 0.686 60 G HN 0.210 nan 8.290 nan 0.000 0.515 61 N N -0.444 118.139 118.700 -0.195 0.000 2.412 61 N HA 0.164 4.893 4.740 -0.018 0.000 0.184 61 N C 0.668 176.122 175.510 -0.092 0.000 1.101 61 N CA 0.177 53.155 53.050 -0.121 0.000 0.881 61 N CB 0.229 38.664 38.487 -0.088 0.000 0.969 61 N HN 0.479 nan 8.380 nan 0.000 0.459 62 I N 1.523 122.018 120.570 -0.125 0.000 2.416 62 I HA 0.049 4.208 4.170 -0.018 0.000 0.288 62 I C 0.671 176.778 176.117 -0.016 0.000 1.051 62 I CA -0.121 61.172 61.300 -0.012 0.000 1.375 62 I CB 0.654 38.710 38.000 0.093 0.000 1.407 62 I HN -0.200 nan 8.210 nan 0.000 0.516 63 K N 4.664 125.087 120.400 0.038 0.000 2.148 63 K HA 0.290 4.599 4.320 -0.018 0.000 0.239 63 K C 1.089 177.714 176.600 0.041 0.000 1.018 63 K CA -0.753 55.541 56.287 0.012 0.000 0.923 63 K CB 0.883 33.392 32.500 0.015 0.000 1.117 63 K HN 0.386 nan 8.250 nan 0.000 0.477 64 K N 0.995 121.397 120.400 0.003 0.000 2.020 64 K HA -0.219 4.090 4.320 -0.018 0.000 0.212 64 K C 1.410 177.993 176.600 -0.028 0.000 1.050 64 K CA 1.720 57.996 56.287 -0.018 0.000 0.929 64 K CB 0.140 32.628 32.500 -0.020 0.000 0.714 64 K HN 0.396 nan 8.250 nan 0.000 0.443 65 E N 0.643 120.837 120.200 -0.010 0.000 2.106 65 E HA -0.167 4.172 4.350 -0.018 0.000 0.192 65 E C 1.937 178.563 176.600 0.043 0.000 0.984 65 E CA 0.658 57.051 56.400 -0.011 0.000 0.806 65 E CB -0.197 29.511 29.700 0.013 0.000 0.750 65 E HN 0.240 nan 8.360 nan 0.000 0.458 66 L N -0.034 121.248 121.223 0.100 0.000 2.156 66 L HA -0.031 4.298 4.340 -0.018 0.000 0.208 66 L C 2.015 179.015 176.870 0.216 0.000 1.095 66 L CA 1.071 56.009 54.840 0.163 0.000 0.770 66 L CB -0.528 41.660 42.059 0.215 0.000 0.914 66 L HN -0.012 nan 8.230 nan 0.000 0.439 67 F N 0.224 120.196 119.950 0.036 0.000 2.186 67 F HA -0.156 4.361 4.527 -0.018 0.000 0.299 67 F C 2.275 177.999 175.800 -0.126 0.000 1.090 67 F CA 1.480 59.485 58.000 0.009 0.000 1.307 67 F CB -0.100 38.852 39.000 -0.079 0.000 1.019 67 F HN 0.015 nan 8.300 nan 0.000 0.489 68 K N -0.007 120.291 120.400 -0.170 0.000 2.097 68 K HA -0.141 4.168 4.320 -0.018 0.000 0.206 68 K C 2.173 178.810 176.600 0.062 0.000 1.049 68 K CA 1.231 57.400 56.287 -0.196 0.000 0.933 68 K CB -0.292 32.015 32.500 -0.322 0.000 0.717 68 K HN 0.320 nan 8.250 nan 0.000 0.442 69 L N 0.384 121.644 121.223 0.062 0.000 2.027 69 L HA -0.174 4.155 4.340 -0.018 0.000 0.206 69 L C 2.503 179.372 176.870 -0.002 0.000 1.074 69 L CA 1.262 56.148 54.840 0.076 0.000 0.745 69 L CB -0.610 41.491 42.059 0.069 0.000 0.898 69 L HN 0.235 nan 8.230 nan 0.000 0.433 70 A N -0.295 122.489 122.820 -0.061 0.000 1.865 70 A HA -0.246 4.063 4.320 -0.018 0.000 0.217 70 A C 2.250 179.706 177.584 -0.214 0.000 1.191 70 A CA 2.566 54.532 52.037 -0.118 0.000 0.623 70 A CB -1.055 17.924 19.000 -0.036 0.000 0.826 70 A HN 0.437 nan 8.150 nan 0.000 0.444 71 T N -0.141 114.199 114.554 -0.356 0.000 2.759 71 T HA -0.141 4.198 4.350 -0.018 0.000 0.269 71 T C 1.963 176.570 174.700 -0.155 0.000 1.042 71 T CA 1.924 63.815 62.100 -0.348 0.000 1.140 71 T CB -0.693 67.971 68.868 -0.341 0.000 0.864 71 T HN 0.577 nan 8.240 nan 0.000 0.455 72 T N 2.016 116.557 114.554 -0.022 0.000 2.684 72 T HA -0.078 4.261 4.350 -0.018 0.000 0.267 72 T C 2.424 177.241 174.700 0.195 0.000 1.036 72 T CA 1.256 63.414 62.100 0.096 0.000 1.148 72 T CB -0.601 68.371 68.868 0.173 0.000 0.863 72 T HN 0.475 nan 8.240 nan 0.000 0.436 73 A N 1.320 124.200 122.820 0.100 0.000 1.877 73 A HA -0.025 4.284 4.320 -0.018 0.000 0.216 73 A C 2.200 179.813 177.584 0.048 0.000 1.186 73 A CA 1.169 53.263 52.037 0.095 0.000 0.620 73 A CB -0.803 18.201 19.000 0.007 0.000 0.822 73 A HN 0.323 nan 8.150 nan 0.000 0.443 74 L N -1.593 119.591 121.223 -0.065 0.000 2.012 74 L HA -0.179 4.150 4.340 -0.018 0.000 0.210 74 L C 2.383 179.233 176.870 -0.034 0.000 1.073 74 L CA 2.132 56.903 54.840 -0.114 0.000 0.748 74 L CB -1.616 40.124 42.059 -0.532 0.000 0.891 74 L HN 0.625 nan 8.230 nan 0.000 0.431 75 Y N -0.591 119.580 120.300 -0.214 0.000 2.081 75 Y HA -0.331 4.208 4.550 -0.017 0.000 0.280 75 Y C 2.430 178.197 175.900 -0.222 0.000 1.163 75 Y CA 1.773 59.707 58.100 -0.276 0.000 1.135 75 Y CB -0.549 37.638 38.460 -0.456 0.000 0.970 75 Y HN 0.113 nan 8.280 nan 0.000 0.498 76 F N -0.227 119.681 119.950 -0.069 0.000 2.146 76 F HA -0.164 4.352 4.527 -0.019 0.000 0.298 76 F C 2.517 178.167 175.800 -0.251 0.000 1.096 76 F CA 1.854 59.761 58.000 -0.155 0.000 1.275 76 F CB -1.199 37.802 39.000 0.001 0.000 1.008 76 F HN -0.044 nan 8.300 nan 0.000 0.480 77 T N -0.933 113.568 114.554 -0.088 0.000 2.652 77 T HA -0.250 4.089 4.350 -0.018 0.000 0.267 77 T C 1.725 176.163 174.700 -0.437 0.000 1.039 77 T CA 1.811 63.685 62.100 -0.376 0.000 1.153 77 T CB -0.680 67.898 68.868 -0.482 0.000 0.863 77 T HN 0.182 nan 8.240 nan 0.000 0.428 78 Y N 1.516 121.617 120.300 -0.331 0.000 2.352 78 Y HA -0.051 4.487 4.550 -0.019 0.000 0.292 78 Y C 2.960 178.693 175.900 -0.278 0.000 1.136 78 Y CA 0.655 58.593 58.100 -0.269 0.000 1.227 78 Y CB -0.468 37.891 38.460 -0.169 0.000 0.991 78 Y HN 0.149 nan 8.280 nan 0.000 0.545 79 S N 0.040 115.591 115.700 -0.248 0.000 2.353 79 S HA -0.278 4.182 4.470 -0.018 0.000 0.222 79 S C 2.408 176.911 174.600 -0.162 0.000 1.035 79 S CA 1.211 59.255 58.200 -0.260 0.000 1.025 79 S CB -0.813 62.136 63.200 -0.418 0.000 0.902 79 S HN 0.534 nan 8.310 nan 0.000 0.440 80 A N 1.442 124.132 122.820 -0.216 0.000 1.883 80 A HA -0.099 4.210 4.320 -0.018 0.000 0.217 80 A C 2.161 179.534 177.584 -0.351 0.000 1.186 80 A CA 1.625 53.456 52.037 -0.344 0.000 0.624 80 A CB -0.845 17.803 19.000 -0.588 0.000 0.822 80 A HN 0.399 nan 8.150 nan 0.000 0.444 81 L N 0.003 121.014 121.223 -0.354 0.000 2.046 81 L HA -0.131 4.198 4.340 -0.018 0.000 0.208 81 L C 2.086 178.872 176.870 -0.141 0.000 1.077 81 L CA 2.485 57.154 54.840 -0.284 0.000 0.747 81 L CB -0.705 41.150 42.059 -0.340 0.000 0.896 81 L HN 0.527 nan 8.230 nan 0.000 0.432 82 E N -1.033 119.091 120.200 -0.126 0.000 2.285 82 E HA -0.191 4.149 4.350 -0.018 0.000 0.194 82 E C 1.944 178.557 176.600 0.021 0.000 0.997 82 E CA 0.736 57.051 56.400 -0.141 0.000 0.845 82 E CB 0.045 29.563 29.700 -0.304 0.000 0.782 82 E HN 0.600 nan 8.360 nan 0.000 0.491 83 E N 0.830 121.030 120.200 0.000 0.000 2.072 83 E HA -0.181 4.158 4.350 -0.018 0.000 0.190 83 E C 1.557 178.173 176.600 0.027 0.000 0.982 83 E CA 0.759 57.188 56.400 0.049 0.000 0.803 83 E CB 0.288 30.035 29.700 0.078 0.000 0.755 83 E HN 0.088 nan 8.360 nan 0.000 0.453 84 E N 0.099 120.275 120.200 -0.041 0.000 2.208 84 E HA -0.112 4.228 4.350 -0.018 0.000 0.193 84 E C 1.992 178.501 176.600 -0.152 0.000 0.988 84 E CA 0.796 57.135 56.400 -0.102 0.000 0.828 84 E CB -0.094 29.497 29.700 -0.182 0.000 0.763 84 E HN 0.441 nan 8.360 nan 0.000 0.478 85 M N 0.139 119.693 119.600 -0.078 0.000 2.254 85 M HA -0.107 4.362 4.480 -0.018 0.000 0.265 85 M C 2.159 178.560 176.300 0.167 0.000 1.066 85 M CA 1.086 56.403 55.300 0.029 0.000 1.123 85 M CB -0.077 32.744 32.600 0.368 0.000 1.388 85 M HN -0.063 nan 8.290 nan 0.000 0.425 86 E N 1.047 121.370 120.200 0.204 0.000 2.106 86 E HA -0.177 4.162 4.350 -0.018 0.000 0.192 86 E C 2.005 178.580 176.600 -0.043 0.000 0.984 86 E CA 1.355 57.831 56.400 0.127 0.000 0.806 86 E CB -0.101 29.731 29.700 0.219 0.000 0.750 86 E HN 0.289 nan 8.360 nan 0.000 0.458 87 R N -0.115 120.366 120.500 -0.030 0.000 2.090 87 R HA 0.019 4.348 4.340 -0.018 0.000 0.228 87 R C 0.892 177.150 176.300 -0.070 0.000 1.110 87 R CA 1.408 57.479 56.100 -0.048 0.000 0.973 87 R CB -0.045 30.228 30.300 -0.045 0.000 0.869 87 R HN 0.200 nan 8.270 nan 0.000 0.440 88 N N 1.251 119.894 118.700 -0.096 0.000 2.268 88 N HA -0.038 4.691 4.740 -0.018 0.000 0.204 88 N C 0.797 176.339 175.510 0.052 0.000 1.124 88 N CA 0.153 53.177 53.050 -0.044 0.000 0.838 88 N CB 0.619 39.004 38.487 -0.171 0.000 0.994 88 N HN 0.387 nan 8.380 nan 0.000 0.489 89 K N 0.230 120.547 120.400 -0.138 0.000 2.218 89 K HA -0.110 4.199 4.320 -0.018 0.000 0.205 89 K C 0.324 176.833 176.600 -0.152 0.000 1.046 89 K CA 1.387 57.447 56.287 -0.379 0.000 0.933 89 K CB 0.133 31.985 32.500 -1.080 0.000 0.728 89 K HN -0.081 nan 8.250 nan 0.000 0.454 90 D N -0.124 120.241 120.400 -0.059 0.000 2.369 90 D HA -0.020 4.609 4.640 -0.018 0.000 0.211 90 D C -0.176 176.140 176.300 0.027 0.000 1.077 90 D CA 0.091 54.076 54.000 -0.026 0.000 0.842 90 D CB -0.032 40.745 40.800 -0.039 0.000 0.947 90 D HN 0.299 nan 8.370 nan 0.000 0.509 91 H N 1.892 120.968 119.070 0.011 0.000 2.929 91 H HA 0.036 4.586 4.556 -0.009 0.000 0.317 91 H C -1.589 173.765 175.328 0.043 0.000 1.031 91 H CA -1.089 54.978 56.048 0.032 0.000 1.466 91 H CB 1.803 31.595 29.762 0.050 0.000 1.482 91 H HN -0.188 nan 8.280 nan 0.000 0.561 92 P HA -0.116 nan 4.420 nan 0.000 0.218 92 P C 0.693 178.040 177.300 0.078 0.000 1.146 92 P CA 1.592 64.652 63.100 -0.068 0.000 0.813 92 P CB 0.212 31.818 31.700 -0.157 0.000 0.778 93 A N -3.502 119.502 122.820 0.307 0.000 2.275 93 A HA 0.150 4.459 4.320 -0.018 0.000 0.212 93 A C 1.479 179.249 177.584 0.310 0.000 1.201 93 A CA 0.356 52.570 52.037 0.295 0.000 0.843 93 A CB -0.950 18.251 19.000 0.336 0.000 0.873 93 A HN 0.207 nan 8.150 nan 0.000 0.492 94 F N -1.860 118.177 119.950 0.144 0.000 2.767 94 F HA 0.379 4.893 4.527 -0.021 0.000 0.329 94 F C 2.036 177.861 175.800 0.043 0.000 0.912 94 F CA 0.361 58.409 58.000 0.079 0.000 1.115 94 F CB -0.289 38.749 39.000 0.063 0.000 0.936 94 F HN 0.133 nan 8.300 nan 0.000 0.624 95 A N 1.864 124.677 122.820 -0.012 0.000 1.909 95 A HA -0.229 4.080 4.320 -0.018 0.000 0.221 95 A C -0.400 177.017 177.584 -0.277 0.000 1.223 95 A CA 2.611 54.580 52.037 -0.113 0.000 0.658 95 A CB -2.288 16.683 19.000 -0.048 0.000 0.831 95 A HN 0.385 nan 8.150 nan 0.000 0.462 96 P HA -0.066 nan 4.420 nan 0.000 0.223 96 P C 0.840 177.845 177.300 -0.491 0.000 1.144 96 P CA 0.806 63.716 63.100 -0.317 0.000 0.783 96 P CB -0.084 31.485 31.700 -0.219 0.000 0.771 97 L N -3.400 117.442 121.223 -0.634 0.000 2.628 97 L HA 0.116 4.445 4.340 -0.018 0.000 0.229 97 L C 0.699 177.282 176.870 -0.480 0.000 1.137 97 L CA -0.432 54.056 54.840 -0.587 0.000 0.909 97 L CB -0.446 41.194 42.059 -0.699 0.000 1.137 97 L HN -0.030 nan 8.230 nan 0.000 0.470 98 Y N 0.725 120.579 120.300 -0.742 0.000 2.531 98 Y HA 0.130 4.670 4.550 -0.016 0.000 0.347 98 Y C -0.415 175.158 175.900 -0.545 0.000 1.024 98 Y CA -0.205 57.680 58.100 -0.358 0.000 1.306 98 Y CB 0.129 38.474 38.460 -0.191 0.000 1.149 98 Y HN -0.023 nan 8.280 nan 0.000 0.527 99 F N 8.605 128.385 119.950 -0.283 0.000 2.584 99 F HA 0.288 4.807 4.527 -0.013 0.000 0.328 99 F C -1.790 173.681 175.800 -0.549 0.000 1.407 99 F CA -2.052 55.777 58.000 -0.285 0.000 1.145 99 F CB 0.695 39.722 39.000 0.044 0.000 1.440 99 F HN 0.437 nan 8.300 nan 0.000 0.580 100 P HA -0.238 nan 4.420 nan 0.000 0.215 100 P C 1.938 178.950 177.300 -0.481 0.000 1.153 100 P CA 1.505 63.874 63.100 -1.218 0.000 0.853 100 P CB 0.426 31.583 31.700 -0.906 0.000 0.788 101 M N -0.324 119.129 119.600 -0.246 0.000 2.193 101 M HA -0.098 4.371 4.480 -0.018 0.000 0.265 101 M C 1.588 177.862 176.300 -0.043 0.000 1.071 101 M CA 1.955 57.197 55.300 -0.096 0.000 1.140 101 M CB -0.530 32.041 32.600 -0.049 0.000 1.369 101 M HN -0.196 nan 8.290 nan 0.000 0.423 102 E N 0.188 120.380 120.200 -0.014 0.000 2.086 102 E HA 0.012 4.351 4.350 -0.018 0.000 0.190 102 E C 1.910 178.484 176.600 -0.042 0.000 0.975 102 E CA 1.137 57.483 56.400 -0.092 0.000 0.813 102 E CB 0.086 29.651 29.700 -0.225 0.000 0.768 102 E HN 0.461 nan 8.360 nan 0.000 0.457 103 L N -0.789 120.457 121.223 0.040 0.000 2.467 103 L HA 0.166 4.495 4.340 -0.018 0.000 0.213 103 L C 0.469 177.556 176.870 0.360 0.000 1.053 103 L CA -0.099 54.845 54.840 0.173 0.000 0.847 103 L CB -0.034 41.940 42.059 -0.142 0.000 1.075 103 L HN 0.127 nan 8.230 nan 0.000 0.479 104 H N 1.257 120.380 119.070 0.089 0.000 3.094 104 H HA -0.003 4.542 4.556 -0.019 0.000 0.320 104 H C 0.422 175.814 175.328 0.107 0.000 1.000 104 H CA -0.385 55.763 56.048 0.167 0.000 1.413 104 H CB 1.065 30.886 29.762 0.100 0.000 1.405 104 H HN 0.040 nan 8.280 nan 0.000 0.586 105 R N 3.010 123.633 120.500 0.205 0.000 2.308 105 R HA -0.014 4.315 4.340 -0.018 0.000 0.202 105 R C 1.931 178.223 176.300 -0.013 0.000 0.898 105 R CA 0.072 56.144 56.100 -0.048 0.000 1.046 105 R CB -0.218 29.889 30.300 -0.323 0.000 1.026 105 R HN 0.599 nan 8.270 nan 0.000 0.512 106 K N 1.560 121.992 120.400 0.055 0.000 2.074 106 K HA -0.211 4.098 4.320 -0.018 0.000 0.209 106 K C 1.773 178.422 176.600 0.082 0.000 1.048 106 K CA 1.896 58.209 56.287 0.044 0.000 0.926 106 K CB 0.094 32.619 32.500 0.042 0.000 0.713 106 K HN 0.182 nan 8.250 nan 0.000 0.444 107 E N -0.504 119.737 120.200 0.068 0.000 2.072 107 E HA -0.168 4.171 4.350 -0.018 0.000 0.191 107 E C 1.803 178.405 176.600 0.004 0.000 0.985 107 E CA 0.931 57.362 56.400 0.052 0.000 0.801 107 E CB -0.103 29.623 29.700 0.043 0.000 0.750 107 E HN 0.440 nan 8.360 nan 0.000 0.452 108 A N 0.965 123.764 122.820 -0.034 0.000 1.877 108 A HA -0.163 4.146 4.320 -0.018 0.000 0.216 108 A C 2.074 179.623 177.584 -0.058 0.000 1.186 108 A CA 0.978 52.972 52.037 -0.072 0.000 0.620 108 A CB -0.536 18.378 19.000 -0.144 0.000 0.822 108 A HN 0.289 nan 8.150 nan 0.000 0.443 109 L N -0.019 121.181 121.223 -0.038 0.000 2.083 109 L HA -0.115 4.214 4.340 -0.018 0.000 0.209 109 L C 2.661 179.439 176.870 -0.154 0.000 1.083 109 L CA 2.382 57.181 54.840 -0.068 0.000 0.752 109 L CB -1.727 40.320 42.059 -0.020 0.000 0.899 109 L HN 0.395 nan 8.230 nan 0.000 0.433 110 T N -0.656 113.838 114.554 -0.100 0.000 2.720 110 T HA -0.213 4.127 4.350 -0.018 0.000 0.268 110 T C 1.943 176.458 174.700 -0.309 0.000 1.037 110 T CA 1.333 63.276 62.100 -0.261 0.000 1.144 110 T CB -0.027 68.865 68.868 0.040 0.000 0.864 110 T HN 0.304 nan 8.240 nan 0.000 0.444 111 K N 0.644 120.958 120.400 -0.144 0.000 2.097 111 K HA -0.092 4.217 4.320 -0.018 0.000 0.205 111 K C 2.029 178.559 176.600 -0.117 0.000 1.050 111 K CA 1.285 57.509 56.287 -0.105 0.000 0.938 111 K CB -0.091 32.369 32.500 -0.067 0.000 0.718 111 K HN 0.273 nan 8.250 nan 0.000 0.442 112 D N 0.547 120.880 120.400 -0.112 0.000 2.117 112 D HA -0.114 4.515 4.640 -0.018 0.000 0.198 112 D C 1.903 178.226 176.300 0.038 0.000 0.982 112 D CA 1.019 55.012 54.000 -0.012 0.000 0.828 112 D CB 0.002 40.850 40.800 0.081 0.000 0.967 112 D HN 0.073 nan 8.370 nan 0.000 0.464 113 M N 0.564 120.021 119.600 -0.238 0.000 2.117 113 M HA -0.105 4.364 4.480 -0.018 0.000 0.262 113 M C 2.028 178.139 176.300 -0.315 0.000 1.065 113 M CA 1.221 56.276 55.300 -0.408 0.000 1.114 113 M CB -0.923 30.795 32.600 -1.470 0.000 1.361 113 M HN 0.062 nan 8.290 nan 0.000 0.408 114 E N -0.837 119.106 120.200 -0.429 0.000 2.077 114 E HA -0.233 4.106 4.350 -0.018 0.000 0.193 114 E C 1.908 178.528 176.600 0.035 0.000 0.989 114 E CA 1.260 57.605 56.400 -0.092 0.000 0.800 114 E CB -0.262 29.429 29.700 -0.015 0.000 0.746 114 E HN 0.478 nan 8.360 nan 0.000 0.452 115 Y N -0.348 119.855 120.300 -0.161 0.000 2.181 115 Y HA -0.220 4.319 4.550 -0.018 0.000 0.288 115 Y C 1.541 177.276 175.900 -0.275 0.000 1.146 115 Y CA 1.506 59.448 58.100 -0.265 0.000 1.164 115 Y CB -0.080 38.109 38.460 -0.452 0.000 0.982 115 Y HN -0.010 nan 8.280 nan 0.000 0.515 116 F N -2.003 117.917 119.950 -0.050 0.000 2.317 116 F HA 0.024 4.540 4.527 -0.018 0.000 0.293 116 F C 1.648 177.253 175.800 -0.325 0.000 1.085 116 F CA 1.047 58.897 58.000 -0.251 0.000 1.390 116 F CB -0.702 38.154 39.000 -0.240 0.000 1.077 116 F HN -0.033 nan 8.300 nan 0.000 0.517 117 F N -0.655 119.385 119.950 0.149 0.000 2.559 117 F HA 0.466 4.982 4.527 -0.018 0.000 0.286 117 F C 1.401 177.274 175.800 0.121 0.000 1.108 117 F CA 0.693 58.781 58.000 0.147 0.000 1.436 117 F CB -0.266 38.864 39.000 0.216 0.000 1.130 117 F HN 0.007 nan 8.300 nan 0.000 0.584 118 G N 0.203 109.170 108.800 0.278 0.000 2.483 118 G HA2 -0.160 3.789 3.960 -0.018 0.000 0.521 118 G HA3 -0.160 3.789 3.960 -0.018 0.000 0.521 118 G C 0.307 175.385 174.900 0.297 0.000 1.278 118 G CA -0.364 44.858 45.100 0.204 0.000 0.965 118 G HN -0.051 nan 8.290 nan 0.000 0.504 119 E N 0.398 120.720 120.200 0.204 0.000 2.106 119 E HA -0.098 4.241 4.350 -0.018 0.000 0.192 119 E C 1.651 178.329 176.600 0.129 0.000 0.984 119 E CA 1.634 58.152 56.400 0.197 0.000 0.806 119 E CB -0.225 29.538 29.700 0.104 0.000 0.750 119 E HN 0.566 nan 8.360 nan 0.000 0.458 120 N N 1.102 119.847 118.700 0.075 0.000 2.758 120 N HA -0.032 4.697 4.740 -0.018 0.000 0.293 120 N C 1.094 176.572 175.510 -0.053 0.000 1.273 120 N CA -0.262 52.756 53.050 -0.054 0.000 1.022 120 N CB -0.897 37.574 38.487 -0.027 0.000 1.334 120 N HN 0.276 nan 8.380 nan 0.000 0.519 121 W N -0.231 121.048 121.300 -0.035 0.000 2.518 121 W HA 0.132 4.780 4.660 -0.019 0.000 0.273 121 W C 0.545 176.920 176.519 -0.240 0.000 1.247 121 W CA 0.067 57.341 57.345 -0.118 0.000 1.288 121 W CB -0.390 29.009 29.460 -0.102 0.000 1.107 121 W HN 0.189 nan 8.180 nan 0.000 0.586 122 E N 1.599 121.204 120.200 -0.991 0.000 2.051 122 E HA -0.248 4.091 4.350 -0.018 0.000 0.192 122 E C 2.125 178.528 176.600 -0.328 0.000 0.991 122 E CA 2.444 58.332 56.400 -0.854 0.000 0.799 122 E CB -0.293 28.836 29.700 -0.951 0.000 0.748 122 E HN 0.491 nan 8.360 nan 0.000 0.449 123 E N 0.366 120.416 120.200 -0.250 0.000 2.482 123 E HA -0.146 4.193 4.350 -0.018 0.000 0.196 123 E C 1.469 178.031 176.600 -0.063 0.000 1.047 123 E CA 0.437 56.763 56.400 -0.123 0.000 0.869 123 E CB 0.020 29.660 29.700 -0.099 0.000 0.836 123 E HN 0.297 nan 8.360 nan 0.000 0.520 124 Q N 0.588 120.350 119.800 -0.063 0.000 2.392 124 Q HA 0.161 4.491 4.340 -0.018 0.000 0.203 124 Q C -0.238 175.739 176.000 -0.039 0.000 0.917 124 Q CA 0.085 55.886 55.803 -0.002 0.000 0.939 124 Q CB 1.237 30.026 28.738 0.086 0.000 1.063 124 Q HN 0.059 nan 8.270 nan 0.000 0.516 125 V N 1.324 121.197 119.914 -0.069 0.000 2.735 125 V HA 0.293 4.402 4.120 -0.018 0.000 0.310 125 V C -0.949 175.189 176.094 0.072 0.000 1.061 125 V CA -0.737 61.541 62.300 -0.037 0.000 0.913 125 V CB 2.051 33.807 31.823 -0.111 0.000 1.005 125 V HN 0.179 nan 8.190 nan 0.000 0.428 126 Q N 3.427 123.269 119.800 0.070 0.000 2.345 126 Q HA 0.845 5.174 4.340 -0.018 0.000 0.275 126 Q C -0.758 175.180 176.000 -0.104 0.000 1.063 126 Q CA -0.866 54.915 55.803 -0.036 0.000 0.819 126 Q CB 2.310 31.015 28.738 -0.055 0.000 1.356 126 Q HN 0.856 nan 8.270 nan 0.000 0.418 127 A N 3.187 125.731 122.820 -0.460 0.000 2.524 127 A HA 0.416 4.725 4.320 -0.018 0.000 0.250 127 A C -2.151 175.334 177.584 -0.165 0.000 1.078 127 A CA -0.835 50.941 52.037 -0.434 0.000 0.761 127 A CB -0.598 17.944 19.000 -0.763 0.000 1.012 127 A HN 0.569 nan 8.150 nan 0.000 0.500 128 P HA 0.088 nan 4.420 nan 0.000 0.269 128 P C 0.590 177.864 177.300 -0.044 0.000 1.215 128 P CA -0.208 62.872 63.100 -0.032 0.000 0.780 128 P CB 0.541 32.236 31.700 -0.008 0.000 0.898 129 K N 1.765 122.145 120.400 -0.032 0.000 2.074 129 K HA -0.213 4.096 4.320 -0.018 0.000 0.209 129 K C 1.868 178.461 176.600 -0.011 0.000 1.048 129 K CA 2.098 58.369 56.287 -0.027 0.000 0.926 129 K CB -0.623 31.867 32.500 -0.017 0.000 0.713 129 K HN 0.481 nan 8.250 nan 0.000 0.444 130 A N 1.144 123.962 122.820 -0.003 0.000 2.014 130 A HA -0.003 4.306 4.320 -0.018 0.000 0.218 130 A C 2.286 179.897 177.584 0.044 0.000 1.163 130 A CA 1.492 53.540 52.037 0.018 0.000 0.652 130 A CB -0.424 18.572 19.000 -0.006 0.000 0.808 130 A HN 0.334 nan 8.150 nan 0.000 0.449 131 A N -0.512 122.322 122.820 0.024 0.000 1.929 131 A HA -0.151 4.158 4.320 -0.018 0.000 0.216 131 A C 2.078 179.666 177.584 0.007 0.000 1.176 131 A CA 1.434 53.498 52.037 0.045 0.000 0.628 131 A CB -0.483 18.535 19.000 0.031 0.000 0.816 131 A HN 0.624 nan 8.150 nan 0.000 0.444 132 Q N -0.129 119.649 119.800 -0.037 0.000 2.061 132 Q HA -0.195 4.135 4.340 -0.018 0.000 0.204 132 Q C 1.956 177.938 176.000 -0.031 0.000 0.984 132 Q CA 1.548 57.316 55.803 -0.058 0.000 0.846 132 Q CB -0.196 28.501 28.738 -0.069 0.000 0.902 132 Q HN 0.465 nan 8.270 nan 0.000 0.421 133 K N 0.344 120.747 120.400 0.004 0.000 2.032 133 K HA -0.188 4.121 4.320 -0.018 0.000 0.209 133 K C 1.925 178.445 176.600 -0.133 0.000 1.048 133 K CA 1.328 57.627 56.287 0.019 0.000 0.927 133 K CB -0.683 31.905 32.500 0.147 0.000 0.712 133 K HN 0.418 nan 8.250 nan 0.000 0.441 134 Y N 1.407 121.509 120.300 -0.330 0.000 2.097 134 Y HA -0.291 4.248 4.550 -0.018 0.000 0.282 134 Y C 2.383 178.005 175.900 -0.464 0.000 1.152 134 Y CA 0.770 58.519 58.100 -0.585 0.000 1.136 134 Y CB 0.071 38.347 38.460 -0.306 0.000 0.975 134 Y HN -0.224 nan 8.280 nan 0.000 0.498 135 V N 0.653 120.463 119.914 -0.175 0.000 2.287 135 V HA -0.335 3.774 4.120 -0.018 0.000 0.248 135 V C 1.927 177.904 176.094 -0.194 0.000 1.053 135 V CA 2.312 64.457 62.300 -0.258 0.000 1.027 135 V CB -0.608 31.139 31.823 -0.126 0.000 0.646 135 V HN 0.460 nan 8.190 nan 0.000 0.447 136 E N -0.343 119.813 120.200 -0.073 0.000 2.110 136 E HA -0.275 4.064 4.350 -0.018 0.000 0.193 136 E C 2.388 178.976 176.600 -0.020 0.000 0.988 136 E CA 1.303 57.708 56.400 0.007 0.000 0.804 136 E CB -0.160 29.539 29.700 -0.001 0.000 0.745 136 E HN 0.341 nan 8.360 nan 0.000 0.458 137 R N 1.132 121.547 120.500 -0.142 0.000 2.073 137 R HA -0.047 4.282 4.340 -0.018 0.000 0.229 137 R C 1.991 178.193 176.300 -0.163 0.000 1.120 137 R CA 1.011 57.041 56.100 -0.117 0.000 0.967 137 R CB -0.395 29.727 30.300 -0.296 0.000 0.862 137 R HN 0.130 nan 8.270 nan 0.000 0.436 138 I N 0.146 120.492 120.570 -0.374 0.000 2.163 138 I HA -0.331 3.828 4.170 -0.018 0.000 0.243 138 I C 2.070 177.977 176.117 -0.350 0.000 1.085 138 I CA 1.442 62.424 61.300 -0.531 0.000 1.347 138 I CB -0.429 37.179 38.000 -0.654 0.000 1.044 138 I HN 0.313 nan 8.210 nan 0.000 0.408 139 H N -0.619 118.357 119.070 -0.157 0.000 2.353 139 H HA -0.229 4.315 4.556 -0.019 0.000 0.300 139 H C 2.066 177.352 175.328 -0.069 0.000 1.090 139 H CA 1.968 57.952 56.048 -0.106 0.000 1.327 139 H CB -0.698 29.022 29.762 -0.070 0.000 1.383 139 H HN 0.418 nan 8.280 nan 0.000 0.508 140 Y N 1.412 121.710 120.300 -0.003 0.000 2.097 140 Y HA -0.217 4.324 4.550 -0.016 0.000 0.282 140 Y C 2.393 178.266 175.900 -0.044 0.000 1.152 140 Y CA 1.273 59.362 58.100 -0.019 0.000 1.136 140 Y CB -0.490 37.962 38.460 -0.013 0.000 0.975 140 Y HN -0.025 nan 8.280 nan 0.000 0.498 141 I N 0.625 121.102 120.570 -0.153 0.000 2.179 141 I HA -0.240 3.919 4.170 -0.018 0.000 0.242 141 I C 2.670 178.624 176.117 -0.272 0.000 1.088 141 I CA 1.755 62.916 61.300 -0.231 0.000 1.357 141 I CB -2.017 35.941 38.000 -0.070 0.000 1.051 141 I HN 0.470 nan 8.210 nan 0.000 0.409 142 G N -0.360 108.301 108.800 -0.231 0.000 2.443 142 G HA2 -0.217 3.733 3.960 -0.018 0.000 0.219 142 G HA3 -0.217 3.733 3.960 -0.018 0.000 0.219 142 G C 1.590 176.372 174.900 -0.196 0.000 1.131 142 G CA 0.288 45.256 45.100 -0.221 0.000 0.775 142 G HN 0.458 nan 8.290 nan 0.000 0.547 143 Q N -0.764 118.920 119.800 -0.193 0.000 2.391 143 Q HA 0.153 4.482 4.340 -0.018 0.000 0.211 143 Q C 1.638 177.511 176.000 -0.212 0.000 0.908 143 Q CA 0.325 56.031 55.803 -0.161 0.000 0.920 143 Q CB 0.368 29.046 28.738 -0.099 0.000 1.056 143 Q HN 0.398 nan 8.270 nan 0.000 0.523 144 N N -0.259 118.225 118.700 -0.359 0.000 2.325 144 N HA 0.062 4.791 4.740 -0.018 0.000 0.220 144 N C -0.300 175.011 175.510 -0.331 0.000 1.176 144 N CA 0.358 53.181 53.050 -0.378 0.000 0.861 144 N CB 0.987 39.123 38.487 -0.585 0.000 1.230 144 N HN 0.060 nan 8.380 nan 0.000 0.479 145 E N 1.316 121.295 120.200 -0.367 0.000 3.666 145 E HA 0.167 4.506 4.350 -0.018 0.000 0.230 145 E C -2.027 174.454 176.600 -0.198 0.000 1.235 145 E CA -1.328 54.943 56.400 -0.215 0.000 1.096 145 E CB 1.574 31.188 29.700 -0.143 0.000 1.287 145 E HN 0.111 nan 8.360 nan 0.000 0.406 146 P HA -0.213 nan 4.420 nan 0.000 0.225 146 P C 1.154 178.281 177.300 -0.289 0.000 1.148 146 P CA 1.034 63.912 63.100 -0.370 0.000 0.779 146 P CB 0.320 31.635 31.700 -0.642 0.000 0.780 147 E N 0.844 120.941 120.200 -0.173 0.000 2.338 147 E HA -0.115 4.224 4.350 -0.018 0.000 0.197 147 E C 1.518 178.146 176.600 0.045 0.000 1.007 147 E CA 0.830 57.224 56.400 -0.010 0.000 0.849 147 E CB -0.911 28.819 29.700 0.050 0.000 0.774 147 E HN 0.350 nan 8.360 nan 0.000 0.506 148 L N 0.522 121.762 121.223 0.028 0.000 2.667 148 L HA 0.151 4.481 4.340 -0.018 0.000 0.232 148 L C 2.003 178.958 176.870 0.142 0.000 1.138 148 L CA -0.301 54.595 54.840 0.094 0.000 0.921 148 L CB 0.004 42.127 42.059 0.108 0.000 1.180 148 L HN 0.034 nan 8.230 nan 0.000 0.487 149 L N -0.116 121.144 121.223 0.061 0.000 2.141 149 L HA -0.126 4.203 4.340 -0.018 0.000 0.209 149 L C 2.364 179.365 176.870 0.218 0.000 1.094 149 L CA 1.407 56.260 54.840 0.023 0.000 0.763 149 L CB -0.264 41.593 42.059 -0.337 0.000 0.908 149 L HN 0.114 nan 8.230 nan 0.000 0.437 150 V N -0.220 119.901 119.914 0.345 0.000 2.453 150 V HA -0.315 3.794 4.120 -0.018 0.000 0.252 150 V C 2.555 178.887 176.094 0.397 0.000 1.068 150 V CA 1.892 64.472 62.300 0.466 0.000 1.070 150 V CB -0.622 31.415 31.823 0.357 0.000 0.664 150 V HN 0.562 nan 8.190 nan 0.000 0.461 151 A N -1.266 121.719 122.820 0.275 0.000 1.933 151 A HA -0.247 4.062 4.320 -0.018 0.000 0.218 151 A C 2.105 179.805 177.584 0.193 0.000 1.175 151 A CA 1.935 54.096 52.037 0.205 0.000 0.628 151 A CB -0.851 18.206 19.000 0.095 0.000 0.814 151 A HN 0.789 nan 8.150 nan 0.000 0.444 152 H N -0.962 118.244 119.070 0.227 0.000 2.372 152 H HA 0.085 4.629 4.556 -0.019 0.000 0.301 152 H C 2.610 178.047 175.328 0.182 0.000 1.065 152 H CA 1.188 57.334 56.048 0.164 0.000 1.364 152 H CB -0.222 29.581 29.762 0.069 0.000 1.406 152 H HN 0.539 nan 8.280 nan 0.000 0.521 153 A N 1.145 124.232 122.820 0.445 0.000 1.858 153 A HA -0.238 4.071 4.320 -0.018 0.000 0.216 153 A C 2.277 180.164 177.584 0.505 0.000 1.190 153 A CA 1.597 53.997 52.037 0.604 0.000 0.617 153 A CB -1.209 18.265 19.000 0.789 0.000 0.827 153 A HN 0.487 nan 8.150 nan 0.000 0.443 154 Y N 1.440 121.962 120.300 0.369 0.000 2.040 154 Y HA -0.294 4.245 4.550 -0.019 0.000 0.275 154 Y C 2.613 178.586 175.900 0.121 0.000 1.171 154 Y CA 2.776 61.030 58.100 0.257 0.000 1.123 154 Y CB -0.963 37.659 38.460 0.270 0.000 0.963 154 Y HN 0.306 nan 8.280 nan 0.000 0.493 155 T N 1.392 115.960 114.554 0.022 0.000 2.720 155 T HA -0.167 4.172 4.350 -0.018 0.000 0.268 155 T C 1.961 176.485 174.700 -0.293 0.000 1.037 155 T CA 1.622 63.558 62.100 -0.273 0.000 1.144 155 T CB -0.173 68.532 68.868 -0.271 0.000 0.864 155 T HN 0.273 nan 8.240 nan 0.000 0.444 156 R N -0.191 120.203 120.500 -0.177 0.000 2.052 156 R HA 0.077 4.406 4.340 -0.018 0.000 0.224 156 R C 2.366 178.568 176.300 -0.163 0.000 1.149 156 R CA 1.213 57.179 56.100 -0.222 0.000 0.962 156 R CB -0.809 29.210 30.300 -0.468 0.000 0.856 156 R HN 0.464 nan 8.270 nan 0.000 0.433 157 Y N 0.524 120.836 120.300 0.021 0.000 2.200 157 Y HA -0.089 4.451 4.550 -0.017 0.000 0.290 157 Y C 2.537 178.323 175.900 -0.190 0.000 1.137 157 Y CA 0.971 59.059 58.100 -0.019 0.000 1.163 157 Y CB -0.314 38.127 38.460 -0.033 0.000 0.988 157 Y HN -0.077 nan 8.280 nan 0.000 0.518 158 M N -0.445 119.062 119.600 -0.155 0.000 2.117 158 M HA -0.128 4.341 4.480 -0.018 0.000 0.262 158 M C 2.452 178.675 176.300 -0.129 0.000 1.065 158 M CA 1.581 56.743 55.300 -0.230 0.000 1.114 158 M CB -1.704 30.666 32.600 -0.384 0.000 1.361 158 M HN 0.425 nan 8.290 nan 0.000 0.408 159 G N 0.632 109.375 108.800 -0.095 0.000 2.459 159 G HA2 -0.235 3.714 3.960 -0.018 0.000 0.217 159 G HA3 -0.235 3.714 3.960 -0.018 0.000 0.217 159 G C 1.122 176.070 174.900 0.080 0.000 1.183 159 G CA 1.037 46.157 45.100 0.034 0.000 0.776 159 G HN 0.373 nan 8.290 nan 0.000 0.552 160 D N 0.571 121.025 120.400 0.089 0.000 2.158 160 D HA -0.089 4.540 4.640 -0.018 0.000 0.197 160 D C 2.474 178.838 176.300 0.107 0.000 0.995 160 D CA 0.620 54.715 54.000 0.160 0.000 0.846 160 D CB -0.273 40.665 40.800 0.229 0.000 0.941 160 D HN 0.307 nan 8.370 nan 0.000 0.456 161 L N 0.334 121.499 121.223 -0.097 0.000 2.478 161 L HA -0.027 4.302 4.340 -0.018 0.000 0.223 161 L C 2.079 178.915 176.870 -0.058 0.000 1.140 161 L CA 0.424 55.135 54.840 -0.215 0.000 0.842 161 L CB 0.077 41.929 42.059 -0.344 0.000 0.953 161 L HN -0.080 nan 8.230 nan 0.000 0.452 162 S N -0.815 114.890 115.700 0.008 0.000 2.468 162 S HA 0.095 4.554 4.470 -0.018 0.000 0.226 162 S C 1.683 176.329 174.600 0.076 0.000 1.051 162 S CA 0.780 59.004 58.200 0.040 0.000 0.943 162 S CB 0.494 63.728 63.200 0.056 0.000 0.810 162 S HN 0.493 nan 8.310 nan 0.000 0.509 163 G N 0.377 109.243 108.800 0.110 0.000 3.274 163 G HA2 0.376 4.325 3.960 -0.018 0.000 0.250 163 G HA3 0.376 4.325 3.960 -0.018 0.000 0.250 163 G C 1.162 176.148 174.900 0.143 0.000 1.024 163 G CA 0.390 45.564 45.100 0.123 0.000 0.840 163 G HN 0.460 nan 8.290 nan 0.000 0.522 164 G N 0.761 109.675 108.800 0.190 0.000 2.513 164 G HA2 -0.306 3.643 3.960 -0.018 0.000 0.219 164 G HA3 -0.306 3.643 3.960 -0.018 0.000 0.219 164 G C 1.628 176.626 174.900 0.163 0.000 1.160 164 G CA 1.288 46.547 45.100 0.264 0.000 0.767 164 G HN 0.369 nan 8.290 nan 0.000 0.571 165 Q N 0.053 119.923 119.800 0.117 0.000 2.084 165 Q HA -0.078 4.251 4.340 -0.018 0.000 0.202 165 Q C 2.937 178.959 176.000 0.037 0.000 0.978 165 Q CA 1.419 57.266 55.803 0.073 0.000 0.844 165 Q CB -0.409 28.363 28.738 0.058 0.000 0.898 165 Q HN 0.380 nan 8.270 nan 0.000 0.426 166 V N 1.114 121.052 119.914 0.040 0.000 2.307 166 V HA -0.273 3.836 4.120 -0.018 0.000 0.245 166 V C 2.562 178.663 176.094 0.011 0.000 1.045 166 V CA 1.414 63.729 62.300 0.025 0.000 1.024 166 V CB -0.591 31.257 31.823 0.042 0.000 0.651 166 V HN 0.310 nan 8.190 nan 0.000 0.449 167 L N -0.065 121.168 121.223 0.015 0.000 2.042 167 L HA -0.263 4.066 4.340 -0.018 0.000 0.210 167 L C 2.584 179.333 176.870 -0.202 0.000 1.076 167 L CA 2.158 56.990 54.840 -0.013 0.000 0.749 167 L CB -0.719 41.234 42.059 -0.176 0.000 0.893 167 L HN 0.353 nan 8.230 nan 0.000 0.432 168 K N 0.263 120.513 120.400 -0.250 0.000 2.009 168 K HA -0.219 4.090 4.320 -0.018 0.000 0.210 168 K C 2.254 178.810 176.600 -0.073 0.000 1.049 168 K CA 1.383 57.592 56.287 -0.130 0.000 0.929 168 K CB 0.084 32.609 32.500 0.041 0.000 0.714 168 K HN 0.018 nan 8.250 nan 0.000 0.440 169 K N 0.633 120.998 120.400 -0.057 0.000 2.097 169 K HA -0.077 4.232 4.320 -0.018 0.000 0.206 169 K C 2.132 178.666 176.600 -0.110 0.000 1.049 169 K CA 0.846 57.094 56.287 -0.063 0.000 0.933 169 K CB -0.460 32.015 32.500 -0.042 0.000 0.717 169 K HN 0.083 nan 8.250 nan 0.000 0.442 170 V N 1.366 121.198 119.914 -0.137 0.000 2.307 170 V HA -0.233 3.876 4.120 -0.018 0.000 0.245 170 V C 2.427 178.308 176.094 -0.356 0.000 1.045 170 V CA 1.960 64.111 62.300 -0.248 0.000 1.024 170 V CB -0.768 30.882 31.823 -0.288 0.000 0.651 170 V HN 0.281 nan 8.190 nan 0.000 0.449 171 A N -0.959 121.664 122.820 -0.328 0.000 1.883 171 A HA -0.314 3.995 4.320 -0.018 0.000 0.217 171 A C 2.163 179.573 177.584 -0.291 0.000 1.186 171 A CA 2.136 53.937 52.037 -0.392 0.000 0.624 171 A CB -0.549 18.312 19.000 -0.231 0.000 0.822 171 A HN 0.628 nan 8.150 nan 0.000 0.444 172 Q N -1.223 118.480 119.800 -0.162 0.000 2.084 172 Q HA -0.191 4.138 4.340 -0.018 0.000 0.202 172 Q C 2.415 178.347 176.000 -0.113 0.000 0.978 172 Q CA 1.706 57.447 55.803 -0.103 0.000 0.844 172 Q CB -0.172 28.529 28.738 -0.063 0.000 0.898 172 Q HN 0.702 nan 8.270 nan 0.000 0.426 173 R N 0.093 120.512 120.500 -0.135 0.000 2.073 173 R HA -0.085 4.244 4.340 -0.018 0.000 0.229 173 R C 2.132 178.347 176.300 -0.142 0.000 1.120 173 R CA 1.161 57.187 56.100 -0.123 0.000 0.967 173 R CB -0.193 30.033 30.300 -0.122 0.000 0.862 173 R HN 0.220 nan 8.270 nan 0.000 0.436 174 A N 0.690 123.386 122.820 -0.205 0.000 1.930 174 A HA -0.051 4.258 4.320 -0.018 0.000 0.217 174 A C 1.881 179.364 177.584 -0.169 0.000 1.175 174 A CA 1.047 52.955 52.037 -0.214 0.000 0.627 174 A CB -0.156 18.653 19.000 -0.318 0.000 0.815 174 A HN 0.363 nan 8.150 nan 0.000 0.443 175 L N -1.486 119.634 121.223 -0.172 0.000 2.693 175 L HA 0.133 4.462 4.340 -0.018 0.000 0.235 175 L C -0.185 176.666 176.870 -0.032 0.000 1.127 175 L CA -0.233 54.543 54.840 -0.105 0.000 0.914 175 L CB 0.191 42.166 42.059 -0.140 0.000 1.193 175 L HN 0.175 nan 8.230 nan 0.000 0.502 176 K N 1.182 121.554 120.400 -0.047 0.000 3.244 176 K HA -0.158 4.151 4.320 -0.018 0.000 0.270 176 K C -0.378 176.231 176.600 0.015 0.000 1.016 176 K CA 0.659 56.934 56.287 -0.019 0.000 0.754 176 K CB -2.128 30.365 32.500 -0.011 0.000 1.326 176 K HN 0.356 nan 8.250 nan 0.000 0.465 177 L N 0.597 121.825 121.223 0.008 0.000 2.399 177 L HA 0.332 4.661 4.340 -0.018 0.000 0.266 177 L C -1.461 175.401 176.870 -0.014 0.000 1.114 177 L CA -2.173 52.684 54.840 0.028 0.000 0.804 177 L CB 0.149 42.221 42.059 0.022 0.000 1.146 177 L HN -0.051 nan 8.230 nan 0.000 0.451 178 P HA 0.054 nan 4.420 nan 0.000 0.272 178 P C 0.307 177.571 177.300 -0.058 0.000 1.223 178 P CA -0.332 62.740 63.100 -0.046 0.000 0.784 178 P CB 0.679 32.339 31.700 -0.067 0.000 0.923 179 S N -0.447 115.228 115.700 -0.043 0.000 2.453 179 S HA -0.136 4.323 4.470 -0.018 0.000 0.231 179 S C 1.483 176.057 174.600 -0.044 0.000 1.005 179 S CA 1.422 59.600 58.200 -0.038 0.000 0.949 179 S CB -1.637 61.546 63.200 -0.028 0.000 0.774 179 S HN 0.606 nan 8.310 nan 0.000 0.510 180 T N -1.461 113.060 114.554 -0.055 0.000 3.025 180 T HA 0.344 4.683 4.350 -0.018 0.000 0.270 180 T C 1.676 176.328 174.700 -0.080 0.000 1.126 180 T CA 0.857 62.921 62.100 -0.060 0.000 1.105 180 T CB -0.620 68.212 68.868 -0.060 0.000 0.884 180 T HN 1.075 nan 8.240 nan 0.000 0.522 181 G N 0.639 109.379 108.800 -0.099 0.000 2.184 181 G HA2 -0.191 3.759 3.960 -0.018 0.000 0.206 181 G HA3 -0.191 3.759 3.960 -0.018 0.000 0.206 181 G C -0.263 174.528 174.900 -0.182 0.000 0.995 181 G CA -0.342 44.699 45.100 -0.098 0.000 0.651 181 G HN 0.550 nan 8.290 nan 0.000 0.511 182 E N 0.198 120.204 120.200 -0.324 0.000 2.493 182 E HA 0.422 4.761 4.350 -0.018 0.000 0.255 182 E C 1.399 177.496 176.600 -0.840 0.000 0.999 182 E CA 1.808 57.802 56.400 -0.675 0.000 0.934 182 E CB 0.347 29.473 29.700 -0.956 0.000 0.940 182 E HN 1.463 nan 8.360 nan 0.000 0.473 183 G N 2.537 110.938 108.800 -0.666 0.000 2.217 183 G HA2 -0.317 3.633 3.960 -0.018 0.000 0.246 183 G HA3 -0.317 3.633 3.960 -0.018 0.000 0.246 183 G C 0.837 175.899 174.900 0.271 0.000 0.990 183 G CA 0.453 45.386 45.100 -0.279 0.000 0.627 183 G HN 0.682 nan 8.290 nan 0.000 0.522 184 T N -1.877 112.775 114.554 0.163 0.000 3.231 184 T HA 0.393 4.732 4.350 -0.018 0.000 0.292 184 T C 1.514 176.355 174.700 0.236 0.000 1.001 184 T CA 0.670 63.002 62.100 0.387 0.000 0.920 184 T CB 0.396 69.490 68.868 0.376 0.000 1.140 184 T HN 0.375 nan 8.240 nan 0.000 0.525 185 Q N 0.235 120.071 119.800 0.060 0.000 2.291 185 Q HA -0.043 4.286 4.340 -0.018 0.000 0.206 185 Q C 1.531 177.454 176.000 -0.128 0.000 0.976 185 Q CA 1.054 56.832 55.803 -0.042 0.000 0.875 185 Q CB -0.454 28.236 28.738 -0.080 0.000 0.927 185 Q HN 0.654 nan 8.270 nan 0.000 0.450 186 F N 0.611 120.377 119.950 -0.307 0.000 2.161 186 F HA -0.247 4.269 4.527 -0.018 0.000 0.300 186 F C 1.195 176.618 175.800 -0.630 0.000 1.089 186 F CA 1.301 58.963 58.000 -0.563 0.000 1.282 186 F CB -0.108 38.457 39.000 -0.725 0.000 1.010 186 F HN -0.019 nan 8.300 nan 0.000 0.485 187 Y N -0.123 120.072 120.300 -0.176 0.000 2.490 187 Y HA 0.194 4.734 4.550 -0.018 0.000 0.281 187 Y C 0.183 175.969 175.900 -0.190 0.000 1.174 187 Y CA -0.246 57.744 58.100 -0.184 0.000 1.295 187 Y CB -0.247 38.269 38.460 0.094 0.000 1.062 187 Y HN 0.016 nan 8.280 nan 0.000 0.522 188 L N -0.228 120.885 121.223 -0.183 0.000 2.305 188 L HA 0.472 4.801 4.340 -0.018 0.000 0.284 188 L C -1.369 175.312 176.870 -0.315 0.000 1.013 188 L CA -0.716 54.048 54.840 -0.126 0.000 0.819 188 L CB 0.273 42.295 42.059 -0.060 0.000 1.227 188 L HN -0.081 nan 8.230 nan 0.000 0.417 189 F N 4.437 124.312 119.950 -0.126 0.000 2.351 189 F HA 0.289 4.805 4.527 -0.019 0.000 0.362 189 F C 1.462 177.182 175.800 -0.132 0.000 1.131 189 F CA -0.051 57.853 58.000 -0.160 0.000 1.187 189 F CB 0.768 39.640 39.000 -0.214 0.000 1.434 189 F HN 0.687 nan 8.300 nan 0.000 0.553 190 E N 1.524 121.710 120.200 -0.023 0.000 2.204 190 E HA -0.152 4.187 4.350 -0.018 0.000 0.194 190 E C 0.968 177.559 176.600 -0.016 0.000 0.989 190 E CA 0.818 57.202 56.400 -0.026 0.000 0.824 190 E CB 0.206 29.876 29.700 -0.050 0.000 0.756 190 E HN 0.530 nan 8.360 nan 0.000 0.477 191 N N -0.080 118.609 118.700 -0.018 0.000 2.214 191 N HA 0.062 4.791 4.740 -0.018 0.000 0.214 191 N C -0.998 174.462 175.510 -0.083 0.000 1.132 191 N CA 0.120 53.149 53.050 -0.036 0.000 0.856 191 N CB 1.686 40.153 38.487 -0.034 0.000 1.020 191 N HN -0.109 nan 8.380 nan 0.000 0.509 192 V N 1.572 121.427 119.914 -0.097 0.000 2.334 192 V HA 0.166 4.275 4.120 -0.018 0.000 0.281 192 V C 0.471 176.523 176.094 -0.070 0.000 1.016 192 V CA -0.565 61.626 62.300 -0.181 0.000 0.832 192 V CB 1.986 33.584 31.823 -0.376 0.000 0.999 192 V HN -0.052 nan 8.190 nan 0.000 0.439 193 D N 2.491 122.872 120.400 -0.032 0.000 2.162 193 D HA -0.012 4.617 4.640 -0.018 0.000 0.203 193 D C 0.773 177.074 176.300 0.001 0.000 0.967 193 D CA 1.247 55.244 54.000 -0.004 0.000 0.840 193 D CB 0.235 41.041 40.800 0.011 0.000 0.972 193 D HN 0.483 nan 8.370 nan 0.000 0.482 194 N N -0.477 118.227 118.700 0.007 0.000 2.558 194 N HA 0.274 5.003 4.740 -0.018 0.000 0.285 194 N C 0.242 175.762 175.510 0.017 0.000 1.112 194 N CA -0.219 52.839 53.050 0.014 0.000 0.857 194 N CB 1.628 40.131 38.487 0.027 0.000 1.376 194 N HN -0.149 nan 8.380 nan 0.000 0.526 195 A N 2.927 125.734 122.820 -0.021 0.000 1.883 195 A HA -0.223 4.087 4.320 -0.018 0.000 0.217 195 A C 1.850 179.439 177.584 0.008 0.000 1.186 195 A CA 1.763 53.770 52.037 -0.050 0.000 0.624 195 A CB -0.409 18.544 19.000 -0.080 0.000 0.822 195 A HN 0.708 nan 8.150 nan 0.000 0.444 196 Q N -0.569 119.239 119.800 0.012 0.000 2.061 196 Q HA -0.217 4.112 4.340 -0.018 0.000 0.204 196 Q C 2.222 178.239 176.000 0.028 0.000 0.984 196 Q CA 2.293 58.107 55.803 0.018 0.000 0.846 196 Q CB -0.287 28.460 28.738 0.015 0.000 0.902 196 Q HN 0.782 nan 8.270 nan 0.000 0.421 197 Q N -1.383 118.439 119.800 0.036 0.000 2.119 197 Q HA -0.120 4.209 4.340 -0.018 0.000 0.201 197 Q C 1.748 177.765 176.000 0.029 0.000 0.972 197 Q CA 1.231 57.052 55.803 0.030 0.000 0.847 197 Q CB -0.146 28.611 28.738 0.032 0.000 0.903 197 Q HN 0.397 nan 8.270 nan 0.000 0.433 198 F N 1.463 121.362 119.950 -0.084 0.000 2.146 198 F HA -0.163 4.353 4.527 -0.018 0.000 0.298 198 F C 1.903 177.644 175.800 -0.099 0.000 1.096 198 F CA 1.306 59.230 58.000 -0.127 0.000 1.275 198 F CB 0.169 39.045 39.000 -0.205 0.000 1.008 198 F HN -0.137 nan 8.300 nan 0.000 0.480 199 K N -0.166 120.280 120.400 0.076 0.000 2.103 199 K HA -0.242 4.067 4.320 -0.018 0.000 0.207 199 K C 2.056 178.669 176.600 0.022 0.000 1.048 199 K CA 1.909 58.215 56.287 0.032 0.000 0.930 199 K CB -0.288 32.225 32.500 0.022 0.000 0.716 199 K HN 0.449 nan 8.250 nan 0.000 0.444 200 Q N 0.623 120.419 119.800 -0.007 0.000 2.119 200 Q HA -0.126 4.203 4.340 -0.018 0.000 0.201 200 Q C 2.227 178.197 176.000 -0.050 0.000 0.972 200 Q CA 1.020 56.818 55.803 -0.010 0.000 0.847 200 Q CB -0.085 28.647 28.738 -0.010 0.000 0.903 200 Q HN 0.303 nan 8.270 nan 0.000 0.433 201 L N -0.595 120.543 121.223 -0.142 0.000 2.046 201 L HA -0.218 4.111 4.340 -0.018 0.000 0.208 201 L C 2.243 178.997 176.870 -0.193 0.000 1.077 201 L CA 1.380 56.093 54.840 -0.212 0.000 0.747 201 L CB -0.280 41.549 42.059 -0.384 0.000 0.896 201 L HN 0.176 nan 8.230 nan 0.000 0.432 202 Y N 0.632 120.711 120.300 -0.368 0.000 2.145 202 Y HA -0.272 4.268 4.550 -0.015 0.000 0.286 202 Y C 2.751 178.625 175.900 -0.044 0.000 1.145 202 Y CA 1.872 59.847 58.100 -0.209 0.000 1.148 202 Y CB -0.070 38.281 38.460 -0.182 0.000 0.981 202 Y HN 0.099 nan 8.280 nan 0.000 0.507 203 R N -0.469 120.130 120.500 0.164 0.000 2.091 203 R HA -0.198 4.131 4.340 -0.018 0.000 0.238 203 R C 2.450 178.764 176.300 0.023 0.000 1.136 203 R CA 1.215 57.388 56.100 0.122 0.000 0.959 203 R CB -0.657 29.708 30.300 0.109 0.000 0.856 203 R HN 0.410 nan 8.270 nan 0.000 0.437 204 A N 1.021 123.833 122.820 -0.014 0.000 1.972 204 A HA -0.152 4.157 4.320 -0.018 0.000 0.219 204 A C 2.062 179.611 177.584 -0.058 0.000 1.169 204 A CA 1.164 53.181 52.037 -0.033 0.000 0.635 204 A CB -0.270 18.706 19.000 -0.040 0.000 0.810 204 A HN 0.221 nan 8.150 nan 0.000 0.446 205 R N -1.174 119.266 120.500 -0.100 0.000 2.119 205 R HA 0.091 4.420 4.340 -0.018 0.000 0.222 205 R C 2.210 178.428 176.300 -0.137 0.000 1.088 205 R CA 1.304 57.323 56.100 -0.134 0.000 0.984 205 R CB -0.301 29.886 30.300 -0.188 0.000 0.884 205 R HN 0.524 nan 8.270 nan 0.000 0.447 206 M N 0.634 120.153 119.600 -0.135 0.000 2.117 206 M HA -0.146 4.323 4.480 -0.018 0.000 0.262 206 M C 1.257 177.536 176.300 -0.035 0.000 1.065 206 M CA 1.423 56.679 55.300 -0.073 0.000 1.114 206 M CB -0.254 32.346 32.600 0.000 0.000 1.361 206 M HN 0.081 nan 8.290 nan 0.000 0.408 207 N N 0.606 119.290 118.700 -0.027 0.000 2.459 207 N HA -0.011 4.718 4.740 -0.018 0.000 0.181 207 N C 1.429 176.926 175.510 -0.022 0.000 1.046 207 N CA 1.201 54.241 53.050 -0.017 0.000 0.904 207 N CB -0.264 38.217 38.487 -0.010 0.000 0.964 207 N HN 0.315 nan 8.380 nan 0.000 0.444 208 A N 0.366 123.165 122.820 -0.035 0.000 2.178 208 A HA 0.165 4.474 4.320 -0.018 0.000 0.211 208 A C 0.810 178.375 177.584 -0.031 0.000 1.157 208 A CA -0.137 51.880 52.037 -0.034 0.000 0.780 208 A CB -0.208 18.765 19.000 -0.045 0.000 0.828 208 A HN 0.148 nan 8.150 nan 0.000 0.476 209 L N 1.071 122.276 121.223 -0.029 0.000 2.455 209 L HA 0.059 4.388 4.340 -0.018 0.000 0.272 209 L C 0.008 176.875 176.870 -0.004 0.000 1.174 209 L CA -0.409 54.422 54.840 -0.016 0.000 0.869 209 L CB 0.250 42.307 42.059 -0.003 0.000 1.130 209 L HN 0.109 nan 8.230 nan 0.000 0.474 210 D N 5.107 125.505 120.400 -0.002 0.000 2.441 210 D HA 0.285 4.914 4.640 -0.018 0.000 0.243 210 D C -0.718 175.590 176.300 0.012 0.000 1.257 210 D CA 0.299 54.299 54.000 0.001 0.000 1.027 210 D CB -0.099 40.698 40.800 -0.004 0.000 1.084 210 D HN 0.253 nan 8.370 nan 0.000 0.514 211 L N 2.870 124.101 121.223 0.013 0.000 2.386 211 L HA 0.356 4.685 4.340 -0.018 0.000 0.271 211 L C 0.295 177.174 176.870 0.015 0.000 0.993 211 L CA -1.341 53.511 54.840 0.021 0.000 0.819 211 L CB 1.843 43.918 42.059 0.026 0.000 1.294 211 L HN 0.170 nan 8.230 nan 0.000 0.414 212 N N 1.474 120.185 118.700 0.018 0.000 2.424 212 N HA 0.179 4.908 4.740 -0.018 0.000 0.257 212 N C 0.487 176.006 175.510 0.014 0.000 1.250 212 N CA -0.681 52.378 53.050 0.014 0.000 0.946 212 N CB 0.578 39.074 38.487 0.015 0.000 1.175 212 N HN 0.615 nan 8.380 nan 0.000 0.477 213 M N -0.415 119.191 119.600 0.011 0.000 2.279 213 M HA -0.013 4.456 4.480 -0.018 0.000 0.264 213 M C 1.642 177.950 176.300 0.013 0.000 1.062 213 M CA 1.562 56.868 55.300 0.010 0.000 1.099 213 M CB -0.480 32.125 32.600 0.008 0.000 1.394 213 M HN 0.734 nan 8.290 nan 0.000 0.426 214 K N -0.987 119.422 120.400 0.016 0.000 2.057 214 K HA -0.052 4.257 4.320 -0.018 0.000 0.206 214 K C 1.609 178.224 176.600 0.025 0.000 1.050 214 K CA 2.047 58.346 56.287 0.019 0.000 0.935 214 K CB -0.567 31.945 32.500 0.020 0.000 0.715 214 K HN 0.377 nan 8.250 nan 0.000 0.439 215 T N 0.708 115.278 114.554 0.027 0.000 2.777 215 T HA -0.050 4.289 4.350 -0.018 0.000 0.266 215 T C 1.554 176.273 174.700 0.032 0.000 1.040 215 T CA 1.262 63.383 62.100 0.035 0.000 1.141 215 T CB -0.113 68.779 68.868 0.040 0.000 0.868 215 T HN 0.256 nan 8.240 nan 0.000 0.444 216 K N 1.057 121.471 120.400 0.023 0.000 2.063 216 K HA -0.124 4.185 4.320 -0.018 0.000 0.208 216 K C 2.394 179.001 176.600 0.011 0.000 1.048 216 K CA 1.385 57.681 56.287 0.014 0.000 0.928 216 K CB -0.111 32.393 32.500 0.006 0.000 0.713 216 K HN 0.441 nan 8.250 nan 0.000 0.442 217 E N 0.227 120.436 120.200 0.014 0.000 2.150 217 E HA -0.131 4.208 4.350 -0.018 0.000 0.193 217 E C 2.016 178.630 176.600 0.024 0.000 0.985 217 E CA 0.819 57.228 56.400 0.015 0.000 0.814 217 E CB 0.116 29.825 29.700 0.014 0.000 0.752 217 E HN 0.197 nan 8.360 nan 0.000 0.466 218 R N 0.172 120.691 120.500 0.032 0.000 2.115 218 R HA -0.029 4.300 4.340 -0.018 0.000 0.226 218 R C 2.255 178.588 176.300 0.054 0.000 1.100 218 R CA 0.758 56.886 56.100 0.046 0.000 0.980 218 R CB -0.120 30.210 30.300 0.051 0.000 0.875 218 R HN 0.187 nan 8.270 nan 0.000 0.445 219 I N 0.120 120.718 120.570 0.046 0.000 2.226 219 I HA -0.262 3.897 4.170 -0.018 0.000 0.245 219 I C 2.103 178.239 176.117 0.032 0.000 1.100 219 I CA 1.130 62.458 61.300 0.047 0.000 1.374 219 I CB -0.197 37.825 38.000 0.036 0.000 1.057 219 I HN -0.037 nan 8.210 nan 0.000 0.413 220 V N 0.673 120.596 119.914 0.015 0.000 2.407 220 V HA -0.261 3.849 4.120 -0.018 0.000 0.248 220 V C 2.321 178.441 176.094 0.043 0.000 1.055 220 V CA 1.857 64.165 62.300 0.013 0.000 1.049 220 V CB -0.690 31.132 31.823 -0.001 0.000 0.662 220 V HN 0.446 nan 8.190 nan 0.000 0.455 221 E N -0.132 120.093 120.200 0.043 0.000 2.072 221 E HA -0.261 4.078 4.350 -0.018 0.000 0.191 221 E C 2.249 178.888 176.600 0.065 0.000 0.985 221 E CA 1.323 57.752 56.400 0.049 0.000 0.801 221 E CB -0.105 29.622 29.700 0.044 0.000 0.750 221 E HN 0.539 nan 8.360 nan 0.000 0.452 222 E N 0.918 121.163 120.200 0.075 0.000 2.106 222 E HA -0.124 4.215 4.350 -0.018 0.000 0.192 222 E C 1.812 178.425 176.600 0.021 0.000 0.984 222 E CA 1.175 57.624 56.400 0.082 0.000 0.806 222 E CB -0.153 29.617 29.700 0.118 0.000 0.750 222 E HN 0.243 nan 8.360 nan 0.000 0.458 223 A N 0.694 123.553 122.820 0.065 0.000 1.933 223 A HA -0.192 4.118 4.320 -0.018 0.000 0.218 223 A C 2.026 179.785 177.584 0.292 0.000 1.175 223 A CA 1.587 53.718 52.037 0.158 0.000 0.628 223 A CB -0.583 18.555 19.000 0.231 0.000 0.814 223 A HN 0.245 nan 8.150 nan 0.000 0.444 224 N N -0.171 118.653 118.700 0.207 0.000 2.142 224 N HA -0.107 4.622 4.740 -0.018 0.000 0.186 224 N C 1.682 177.266 175.510 0.124 0.000 1.023 224 N CA 1.223 54.383 53.050 0.183 0.000 0.852 224 N CB -0.246 38.282 38.487 0.068 0.000 0.998 224 N HN 0.518 nan 8.380 nan 0.000 0.424 225 K N 1.095 121.530 120.400 0.058 0.000 2.032 225 K HA -0.086 4.223 4.320 -0.018 0.000 0.209 225 K C 2.116 178.723 176.600 0.011 0.000 1.048 225 K CA 1.287 57.563 56.287 -0.017 0.000 0.927 225 K CB -0.182 32.369 32.500 0.084 0.000 0.712 225 K HN 0.098 nan 8.250 nan 0.000 0.441 226 A N 0.988 123.841 122.820 0.056 0.000 1.892 226 A HA -0.212 4.097 4.320 -0.018 0.000 0.218 226 A C 2.018 179.535 177.584 -0.111 0.000 1.188 226 A CA 1.616 53.638 52.037 -0.026 0.000 0.631 226 A CB -0.948 17.911 19.000 -0.235 0.000 0.822 226 A HN 0.259 nan 8.150 nan 0.000 0.447 227 F N -0.417 119.499 119.950 -0.056 0.000 2.126 227 F HA -0.169 4.347 4.527 -0.018 0.000 0.299 227 F C 2.463 178.180 175.800 -0.139 0.000 1.096 227 F CA 1.882 59.849 58.000 -0.055 0.000 1.255 227 F CB -0.180 38.827 39.000 0.013 0.000 0.997 227 F HN 0.315 nan 8.300 nan 0.000 0.479 228 E N -0.629 119.570 120.200 -0.002 0.000 2.152 228 E HA -0.187 4.152 4.350 -0.018 0.000 0.192 228 E C 1.969 178.390 176.600 -0.297 0.000 0.983 228 E CA 1.319 57.629 56.400 -0.151 0.000 0.818 228 E CB -0.569 29.002 29.700 -0.216 0.000 0.758 228 E HN 0.526 nan 8.360 nan 0.000 0.467 229 Y N 0.709 120.801 120.300 -0.346 0.000 2.165 229 Y HA -0.189 4.350 4.550 -0.018 0.000 0.286 229 Y C 2.231 177.766 175.900 -0.608 0.000 1.155 229 Y CA 1.473 59.228 58.100 -0.574 0.000 1.164 229 Y CB -0.141 37.666 38.460 -1.089 0.000 0.978 229 Y HN 0.163 nan 8.280 nan 0.000 0.513 230 N N -0.380 118.034 118.700 -0.477 0.000 2.120 230 N HA -0.168 4.561 4.740 -0.018 0.000 0.188 230 N C 1.724 176.831 175.510 -0.671 0.000 1.024 230 N CA 1.397 54.090 53.050 -0.596 0.000 0.852 230 N CB -0.192 37.978 38.487 -0.529 0.000 1.003 230 N HN 0.327 nan 8.380 nan 0.000 0.424 231 M N 1.144 120.586 119.600 -0.263 0.000 2.108 231 M HA -0.127 4.342 4.480 -0.018 0.000 0.261 231 M C 1.912 178.180 176.300 -0.053 0.000 1.066 231 M CA 1.398 56.681 55.300 -0.028 0.000 1.107 231 M CB -1.031 31.587 32.600 0.030 0.000 1.356 231 M HN 0.099 nan 8.290 nan 0.000 0.406 232 Q N -0.140 119.584 119.800 -0.126 0.000 2.172 232 Q HA 0.044 4.373 4.340 -0.018 0.000 0.200 232 Q C 2.209 178.158 176.000 -0.084 0.000 0.964 232 Q CA 1.156 56.910 55.803 -0.080 0.000 0.855 232 Q CB -0.418 28.275 28.738 -0.076 0.000 0.918 232 Q HN 0.565 nan 8.270 nan 0.000 0.444 233 I N -0.089 120.378 120.570 -0.172 0.000 2.202 233 I HA -0.238 3.921 4.170 -0.018 0.000 0.242 233 I C 1.806 177.832 176.117 -0.152 0.000 1.091 233 I CA 0.842 62.034 61.300 -0.180 0.000 1.368 233 I CB -0.298 37.560 38.000 -0.235 0.000 1.058 233 I HN 0.025 nan 8.210 nan 0.000 0.410 234 F N 1.233 121.087 119.950 -0.160 0.000 2.126 234 F HA -0.252 4.264 4.527 -0.018 0.000 0.299 234 F C 2.448 178.177 175.800 -0.118 0.000 1.096 234 F CA 1.617 59.490 58.000 -0.210 0.000 1.255 234 F CB -1.514 37.496 39.000 0.017 0.000 0.997 234 F HN 0.221 nan 8.300 nan 0.000 0.479 235 N N 0.469 119.255 118.700 0.143 0.000 2.142 235 N HA -0.214 4.515 4.740 -0.018 0.000 0.186 235 N C 1.787 177.322 175.510 0.043 0.000 1.023 235 N CA 1.684 54.789 53.050 0.092 0.000 0.852 235 N CB -0.378 38.147 38.487 0.064 0.000 0.998 235 N HN 0.445 nan 8.380 nan 0.000 0.424 236 E N -0.214 119.987 120.200 0.002 0.000 2.072 236 E HA -0.099 4.240 4.350 -0.018 0.000 0.191 236 E C 1.969 178.556 176.600 -0.021 0.000 0.985 236 E CA 0.758 57.152 56.400 -0.010 0.000 0.801 236 E CB -0.098 29.588 29.700 -0.024 0.000 0.750 236 E HN 0.421 nan 8.360 nan 0.000 0.452 237 L N 1.152 122.322 121.223 -0.090 0.000 2.131 237 L HA -0.179 4.150 4.340 -0.018 0.000 0.210 237 L C 2.530 179.420 176.870 0.033 0.000 1.092 237 L CA 1.223 55.984 54.840 -0.132 0.000 0.759 237 L CB -0.405 41.335 42.059 -0.531 0.000 0.903 237 L HN 0.278 nan 8.230 nan 0.000 0.435 238 D N -0.151 120.305 120.400 0.094 0.000 2.117 238 D HA -0.209 4.420 4.640 -0.018 0.000 0.198 238 D C 2.032 178.399 176.300 0.112 0.000 0.982 238 D CA 1.243 55.351 54.000 0.181 0.000 0.828 238 D CB 0.135 41.048 40.800 0.189 0.000 0.967 238 D HN 0.419 nan 8.370 nan 0.000 0.464 239 Q N 0.097 119.941 119.800 0.073 0.000 2.096 239 Q HA -0.156 4.174 4.340 -0.018 0.000 0.204 239 Q C 2.275 178.308 176.000 0.054 0.000 0.982 239 Q CA 1.587 57.422 55.803 0.054 0.000 0.850 239 Q CB -0.162 28.599 28.738 0.037 0.000 0.901 239 Q HN 0.308 nan 8.270 nan 0.000 0.422 240 A N 0.599 123.453 122.820 0.056 0.000 2.019 240 A HA -0.090 4.219 4.320 -0.018 0.000 0.219 240 A C 2.195 179.824 177.584 0.075 0.000 1.164 240 A CA 1.464 53.536 52.037 0.059 0.000 0.644 240 A CB -0.922 18.111 19.000 0.056 0.000 0.805 240 A HN 0.496 nan 8.150 nan 0.000 0.449 241 G N -0.875 107.984 108.800 0.099 0.000 2.421 241 G HA2 0.106 4.055 3.960 -0.018 0.000 0.216 241 G HA3 0.106 4.055 3.960 -0.018 0.000 0.216 241 G C 0.838 175.781 174.900 0.072 0.000 1.171 241 G CA 1.010 46.173 45.100 0.104 0.000 0.775 241 G HN 0.705 nan 8.290 nan 0.000 0.543 242 S N 0.000 115.738 115.700 0.064 0.000 2.498 242 S HA 0.000 4.459 4.470 -0.018 0.000 0.327 242 S CA 0.000 58.228 58.200 0.047 0.000 1.107 242 S CB 0.000 63.224 63.200 0.039 0.000 0.593 242 S HN 0.000 nan 8.310 nan 0.000 0.517