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 2oer_1_B DATA FIRST_RESID 20 DATA SEQUENCE SSELVASILE AAVQVLAXXG AQRFTTARVA ERAGVSIGSL YQYFPNKAAI DATA SEQUENCE LFRLQSDEWR RTTRLLGEIL EDTTRPPLER LRRLVLAFVR SECEEAAIRV DATA SEQUENCE ALSDAAPLYR DADEAREVKA EGARVFQAFL REALPEVAEA ERSLAGDLLT DATA SEQUENCE TTLGAVGKQF SEQPRSEAEI ERYAEALADX LCAYLAALGE R 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.595 174.600 -0.009 0.000 1.055 20 S CA 0.000 58.294 58.200 0.157 0.000 1.107 20 S CB 0.000 63.255 63.200 0.091 0.000 0.593 21 S N 1.232 116.933 115.700 0.002 0.000 2.428 21 S HA 0.024 4.425 4.470 -0.115 0.000 0.230 21 S C 1.559 176.135 174.600 -0.041 0.000 1.014 21 S CA 1.150 59.341 58.200 -0.015 0.000 0.957 21 S CB -0.355 62.849 63.200 0.007 0.000 0.784 21 S HN 0.558 nan 8.310 nan 0.000 0.499 22 E N 1.105 121.275 120.200 -0.049 0.000 2.076 22 E HA -0.063 4.218 4.350 -0.115 0.000 0.190 22 E C 2.025 178.573 176.600 -0.087 0.000 0.979 22 E CA 0.639 57.009 56.400 -0.051 0.000 0.807 22 E CB -0.129 29.551 29.700 -0.033 0.000 0.761 22 E HN 0.360 nan 8.360 nan 0.000 0.454 23 L N 0.965 122.097 121.223 -0.152 0.000 2.056 23 L HA -0.131 4.140 4.340 -0.115 0.000 0.207 23 L C 2.379 179.094 176.870 -0.258 0.000 1.078 23 L CA 1.285 55.990 54.840 -0.226 0.000 0.749 23 L CB -0.824 41.033 42.059 -0.338 0.000 0.901 23 L HN -0.056 nan 8.230 nan 0.000 0.433 24 V N 0.446 120.163 119.914 -0.329 0.000 2.278 24 V HA -0.377 3.674 4.120 -0.115 0.000 0.251 24 V C 2.838 178.937 176.094 0.008 0.000 1.062 24 V CA 1.960 64.194 62.300 -0.110 0.000 1.038 24 V CB -1.611 30.180 31.823 -0.052 0.000 0.646 24 V HN 0.627 nan 8.190 nan 0.000 0.447 25 A N 0.513 123.319 122.820 -0.023 0.000 1.902 25 A HA -0.197 4.054 4.320 -0.115 0.000 0.217 25 A C 2.472 180.044 177.584 -0.020 0.000 1.181 25 A CA 2.261 54.293 52.037 -0.010 0.000 0.623 25 A CB -0.721 18.272 19.000 -0.012 0.000 0.818 25 A HN 0.664 nan 8.150 nan 0.000 0.443 26 S N 0.276 115.955 115.700 -0.034 0.000 2.383 26 S HA -0.113 4.288 4.470 -0.115 0.000 0.227 26 S C 1.795 176.379 174.600 -0.027 0.000 1.026 26 S CA 1.402 59.584 58.200 -0.030 0.000 0.981 26 S CB -0.671 62.509 63.200 -0.034 0.000 0.818 26 S HN 0.489 nan 8.310 nan 0.000 0.472 27 I N 1.638 122.196 120.570 -0.020 0.000 2.179 27 I HA -0.155 3.945 4.170 -0.115 0.000 0.242 27 I C 2.350 178.432 176.117 -0.059 0.000 1.088 27 I CA 1.161 62.452 61.300 -0.016 0.000 1.357 27 I CB -0.421 37.613 38.000 0.057 0.000 1.051 27 I HN 0.228 nan 8.210 nan 0.000 0.409 28 L N 0.175 121.365 121.223 -0.056 0.000 2.046 28 L HA -0.213 4.058 4.340 -0.115 0.000 0.208 28 L C 2.503 179.337 176.870 -0.059 0.000 1.077 28 L CA 1.488 56.275 54.840 -0.088 0.000 0.747 28 L CB -0.590 41.437 42.059 -0.053 0.000 0.896 28 L HN 0.276 nan 8.230 nan 0.000 0.432 29 E N 0.128 120.306 120.200 -0.038 0.000 2.072 29 E HA -0.199 4.082 4.350 -0.115 0.000 0.191 29 E C 2.327 178.912 176.600 -0.024 0.000 0.985 29 E CA 1.083 57.465 56.400 -0.030 0.000 0.801 29 E CB -0.187 29.500 29.700 -0.023 0.000 0.750 29 E HN 0.495 nan 8.360 nan 0.000 0.452 30 A N 1.686 124.491 122.820 -0.025 0.000 1.908 30 A HA -0.154 4.096 4.320 -0.115 0.000 0.218 30 A C 2.418 180.000 177.584 -0.004 0.000 1.181 30 A CA 1.809 53.834 52.037 -0.021 0.000 0.627 30 A CB -0.706 18.276 19.000 -0.029 0.000 0.818 30 A HN 0.296 nan 8.150 nan 0.000 0.445 31 A N -0.613 122.210 122.820 0.005 0.000 1.877 31 A HA -0.005 4.246 4.320 -0.115 0.000 0.216 31 A C 2.233 179.882 177.584 0.108 0.000 1.186 31 A CA 1.767 53.873 52.037 0.115 0.000 0.620 31 A CB -1.046 18.018 19.000 0.107 0.000 0.822 31 A HN 0.409 nan 8.150 nan 0.000 0.443 32 V N 0.146 120.061 119.914 0.001 0.000 2.282 32 V HA -0.380 3.670 4.120 -0.115 0.000 0.249 32 V C 2.696 178.786 176.094 -0.007 0.000 1.057 32 V CA 2.463 64.745 62.300 -0.030 0.000 1.032 32 V CB -0.995 30.797 31.823 -0.050 0.000 0.645 32 V HN 0.668 nan 8.190 nan 0.000 0.447 33 Q N -0.667 119.133 119.800 -0.000 0.000 2.061 33 Q HA -0.185 4.086 4.340 -0.115 0.000 0.204 33 Q C 2.339 178.348 176.000 0.015 0.000 0.984 33 Q CA 2.022 57.825 55.803 0.000 0.000 0.846 33 Q CB -0.425 28.309 28.738 -0.006 0.000 0.902 33 Q HN 0.556 nan 8.270 nan 0.000 0.421 34 V N 0.883 120.819 119.914 0.038 0.000 2.332 34 V HA -0.259 3.792 4.120 -0.115 0.000 0.248 34 V C 2.169 178.320 176.094 0.096 0.000 1.055 34 V CA 1.367 63.700 62.300 0.055 0.000 1.038 34 V CB -0.515 31.336 31.823 0.047 0.000 0.651 34 V HN 0.298 nan 8.190 nan 0.000 0.450 35 L N -0.480 120.819 121.223 0.126 0.000 2.046 35 L HA 0.080 4.351 4.340 -0.115 0.000 0.208 35 L C 1.450 178.322 176.870 0.004 0.000 1.077 35 L CA 1.741 56.620 54.840 0.064 0.000 0.747 35 L CB -1.050 40.972 42.059 -0.062 0.000 0.896 35 L HN 0.378 nan 8.230 nan 0.000 0.432 40 A N -0.752 122.070 122.820 0.003 0.000 2.030 40 A HA 0.225 4.475 4.320 -0.115 0.000 0.215 40 A C 1.924 179.527 177.584 0.032 0.000 1.164 40 A CA 1.682 53.716 52.037 -0.005 0.000 0.697 40 A CB -0.199 18.763 19.000 -0.063 0.000 0.827 40 A HN 0.351 nan 8.150 nan 0.000 0.457 41 Q N -0.295 119.517 119.800 0.021 0.000 2.432 41 Q HA 0.070 4.341 4.340 -0.115 0.000 0.205 41 Q C 1.019 177.039 176.000 0.033 0.000 0.945 41 Q CA 0.397 56.212 55.803 0.021 0.000 0.924 41 Q CB 0.078 28.818 28.738 0.004 0.000 1.016 41 Q HN 0.543 nan 8.270 nan 0.000 0.503 42 R N -0.414 120.114 120.500 0.046 0.000 2.362 42 R HA 0.156 4.427 4.340 -0.115 0.000 0.227 42 R C 0.021 176.345 176.300 0.041 0.000 0.905 42 R CA -0.302 55.815 56.100 0.029 0.000 1.067 42 R CB -0.031 30.279 30.300 0.015 0.000 1.078 42 R HN 0.052 nan 8.270 nan 0.000 0.516 43 F N 3.236 123.152 119.950 -0.056 0.000 2.466 43 F HA 0.067 4.526 4.527 -0.114 0.000 0.363 43 F C 0.410 176.175 175.800 -0.059 0.000 1.109 43 F CA 0.110 58.070 58.000 -0.067 0.000 1.161 43 F CB 0.466 39.412 39.000 -0.089 0.000 1.117 43 F HN -0.075 nan 8.300 nan 0.000 0.539 44 T N 0.249 114.462 114.554 -0.569 0.000 2.896 44 T HA 0.288 4.569 4.350 -0.115 0.000 0.297 44 T C 0.918 175.297 174.700 -0.534 0.000 1.108 44 T CA -0.126 61.724 62.100 -0.417 0.000 1.004 44 T CB 1.360 70.113 68.868 -0.191 0.000 1.159 44 T HN 0.463 nan 8.240 nan 0.000 0.499 45 T N -0.259 114.110 114.554 -0.309 0.000 2.737 45 T HA -0.033 4.248 4.350 -0.115 0.000 0.265 45 T C 2.405 177.008 174.700 -0.161 0.000 1.038 45 T CA 1.233 63.203 62.100 -0.216 0.000 1.144 45 T CB -1.104 67.731 68.868 -0.054 0.000 0.866 45 T HN 0.970 nan 8.240 nan 0.000 0.434 46 A N 2.150 124.899 122.820 -0.119 0.000 1.903 46 A HA -0.189 4.062 4.320 -0.115 0.000 0.219 46 A C 2.528 180.049 177.584 -0.105 0.000 1.191 46 A CA 2.206 54.192 52.037 -0.084 0.000 0.638 46 A CB -0.936 18.024 19.000 -0.067 0.000 0.823 46 A HN 0.565 nan 8.150 nan 0.000 0.451 47 R N -0.596 119.812 120.500 -0.154 0.000 2.092 47 R HA -0.087 4.184 4.340 -0.115 0.000 0.231 47 R C 2.144 178.349 176.300 -0.159 0.000 1.119 47 R CA 1.631 57.641 56.100 -0.150 0.000 0.970 47 R CB -0.392 29.804 30.300 -0.172 0.000 0.864 47 R HN 0.509 nan 8.270 nan 0.000 0.440 48 V N -0.262 119.514 119.914 -0.230 0.000 2.453 48 V HA -0.023 4.028 4.120 -0.115 0.000 0.247 48 V C 2.058 178.100 176.094 -0.087 0.000 1.048 48 V CA 1.799 63.999 62.300 -0.167 0.000 1.049 48 V CB -0.354 31.347 31.823 -0.203 0.000 0.672 48 V HN 0.372 nan 8.190 nan 0.000 0.457 49 A N -0.096 122.683 122.820 -0.068 0.000 1.883 49 A HA -0.223 4.028 4.320 -0.115 0.000 0.217 49 A C 2.175 179.744 177.584 -0.024 0.000 1.186 49 A CA 2.035 54.059 52.037 -0.022 0.000 0.624 49 A CB -0.733 18.266 19.000 -0.002 0.000 0.822 49 A HN 0.679 nan 8.150 nan 0.000 0.444 50 E N -0.327 119.851 120.200 -0.037 0.000 2.023 50 E HA -0.195 4.086 4.350 -0.115 0.000 0.196 50 E C 1.825 178.408 176.600 -0.028 0.000 1.003 50 E CA 1.235 57.616 56.400 -0.031 0.000 0.809 50 E CB -0.254 29.422 29.700 -0.039 0.000 0.755 50 E HN 0.455 nan 8.360 nan 0.000 0.449 51 R N -0.065 120.413 120.500 -0.037 0.000 2.323 51 R HA 0.085 4.355 4.340 -0.115 0.000 0.198 51 R C 1.373 177.658 176.300 -0.025 0.000 0.988 51 R CA 0.557 56.639 56.100 -0.030 0.000 1.041 51 R CB -0.284 29.996 30.300 -0.034 0.000 0.926 51 R HN 0.078 nan 8.270 nan 0.000 0.476 52 A N 0.166 122.972 122.820 -0.024 0.000 2.229 52 A HA 0.388 4.638 4.320 -0.115 0.000 0.211 52 A C 1.318 178.894 177.584 -0.013 0.000 1.193 52 A CA 0.483 52.508 52.037 -0.018 0.000 0.879 52 A CB 0.207 19.197 19.000 -0.016 0.000 0.911 52 A HN 0.319 nan 8.150 nan 0.000 0.492 53 G N -0.462 108.331 108.800 -0.011 0.000 2.198 53 G HA2 -0.111 3.779 3.960 -0.115 0.000 0.257 53 G HA3 -0.111 3.779 3.960 -0.115 0.000 0.257 53 G C 0.018 174.917 174.900 -0.000 0.000 1.042 53 G CA 0.309 45.405 45.100 -0.007 0.000 0.791 53 G HN 1.281 nan 8.290 nan 0.000 0.502 54 V N -1.118 118.799 119.914 0.005 0.000 3.074 54 V HA 0.888 4.939 4.120 -0.115 0.000 0.314 54 V C 0.886 176.995 176.094 0.025 0.000 1.117 54 V CA -0.577 61.734 62.300 0.019 0.000 1.014 54 V CB 1.691 33.530 31.823 0.027 0.000 1.057 54 V HN 1.161 nan 8.190 nan 0.000 0.438 55 S N 2.599 118.321 115.700 0.037 0.000 2.572 55 S HA 0.208 4.609 4.470 -0.115 0.000 0.279 55 S C 1.304 175.938 174.600 0.057 0.000 1.341 55 S CA -0.307 57.915 58.200 0.037 0.000 1.043 55 S CB 0.642 63.865 63.200 0.039 0.000 0.887 55 S HN 0.876 nan 8.310 nan 0.000 0.516 56 I N 0.794 121.390 120.570 0.043 0.000 2.264 56 I HA -0.017 4.084 4.170 -0.115 0.000 0.248 56 I C 2.058 178.237 176.117 0.104 0.000 1.111 56 I CA 1.930 63.266 61.300 0.061 0.000 1.382 56 I CB -2.569 35.447 38.000 0.026 0.000 1.060 56 I HN 0.770 nan 8.210 nan 0.000 0.418 57 G N 0.557 109.400 108.800 0.071 0.000 2.442 57 G HA2 -0.288 3.603 3.960 -0.115 0.000 0.219 57 G HA3 -0.288 3.603 3.960 -0.115 0.000 0.219 57 G C 1.782 176.776 174.900 0.157 0.000 1.141 57 G CA 1.223 46.373 45.100 0.084 0.000 0.763 57 G HN 0.521 nan 8.290 nan 0.000 0.554 58 S N -0.397 115.391 115.700 0.145 0.000 2.395 58 S HA 0.050 4.451 4.470 -0.115 0.000 0.225 58 S C 2.298 177.064 174.600 0.277 0.000 1.027 58 S CA 0.916 59.228 58.200 0.188 0.000 0.965 58 S CB -0.233 63.054 63.200 0.145 0.000 0.812 58 S HN 0.328 nan 8.310 nan 0.000 0.482 59 L N 0.466 121.831 121.223 0.236 0.000 2.043 59 L HA -0.128 4.143 4.340 -0.115 0.000 0.212 59 L C 2.181 179.238 176.870 0.312 0.000 1.075 59 L CA 2.038 57.047 54.840 0.283 0.000 0.752 59 L CB -0.595 41.582 42.059 0.198 0.000 0.891 59 L HN 0.518 nan 8.230 nan 0.000 0.432 60 Y N 0.190 120.571 120.300 0.137 0.000 2.241 60 Y HA -0.291 4.190 4.550 -0.115 0.000 0.286 60 Y C 2.395 178.306 175.900 0.019 0.000 1.166 60 Y CA 1.756 59.905 58.100 0.083 0.000 1.203 60 Y CB -0.079 38.406 38.460 0.041 0.000 0.977 60 Y HN 0.361 nan 8.280 nan 0.000 0.529 61 Q N -1.478 118.335 119.800 0.023 0.000 2.472 61 Q HA -0.092 4.178 4.340 -0.115 0.000 0.208 61 Q C 0.716 176.328 176.000 -0.646 0.000 0.958 61 Q CA 1.002 56.650 55.803 -0.257 0.000 0.932 61 Q CB 0.011 28.623 28.738 -0.210 0.000 1.007 61 Q HN 0.679 nan 8.270 nan 0.000 0.508 62 Y N -2.089 118.066 120.300 -0.242 0.000 2.638 62 Y HA 0.172 4.652 4.550 -0.115 0.000 0.275 62 Y C 0.174 175.524 175.900 -0.917 0.000 1.122 62 Y CA -0.132 57.650 58.100 -0.530 0.000 1.266 62 Y CB 0.935 39.122 38.460 -0.455 0.000 1.317 62 Y HN -0.126 nan 8.280 nan 0.000 0.501 63 F N 1.685 121.650 119.950 0.026 0.000 2.716 63 F HA 0.389 4.847 4.527 -0.115 0.000 0.354 63 F C -2.125 173.586 175.800 -0.148 0.000 1.168 63 F CA -2.762 55.221 58.000 -0.028 0.000 1.045 63 F CB 1.514 40.542 39.000 0.046 0.000 1.311 63 F HN -0.219 nan 8.300 nan 0.000 0.477 64 P HA -0.033 nan 4.420 nan 0.000 0.233 64 P C -0.785 176.531 177.300 0.026 0.000 1.167 64 P CA 0.927 63.773 63.100 -0.423 0.000 0.770 64 P CB 0.214 31.658 31.700 -0.427 0.000 0.837 65 N N -1.863 116.903 118.700 0.110 0.000 3.116 65 N HA 0.137 4.808 4.740 -0.115 0.000 0.244 65 N C 0.570 176.157 175.510 0.129 0.000 1.485 65 N CA -1.017 52.114 53.050 0.135 0.000 0.884 65 N CB 0.432 38.991 38.487 0.120 0.000 1.415 65 N HN -0.318 nan 8.380 nan 0.000 0.524 66 K N -1.176 119.284 120.400 0.101 0.000 2.097 66 K HA -0.019 4.232 4.320 -0.115 0.000 0.206 66 K C 1.573 178.242 176.600 0.115 0.000 1.049 66 K CA 1.464 57.834 56.287 0.139 0.000 0.933 66 K CB -0.430 32.153 32.500 0.139 0.000 0.717 66 K HN 0.475 nan 8.250 nan 0.000 0.442 67 A N 1.843 124.681 122.820 0.030 0.000 1.940 67 A HA -0.057 4.194 4.320 -0.115 0.000 0.219 67 A C 2.530 180.087 177.584 -0.044 0.000 1.176 67 A CA 1.795 53.751 52.037 -0.136 0.000 0.631 67 A CB -0.869 18.100 19.000 -0.053 0.000 0.814 67 A HN 0.501 nan 8.150 nan 0.000 0.446 68 A N -0.091 122.835 122.820 0.176 0.000 1.933 68 A HA -0.050 4.201 4.320 -0.115 0.000 0.218 68 A C 2.090 179.809 177.584 0.225 0.000 1.175 68 A CA 1.447 53.671 52.037 0.311 0.000 0.628 68 A CB -0.586 18.607 19.000 0.322 0.000 0.814 68 A HN 0.520 nan 8.150 nan 0.000 0.444 69 I N -0.388 120.188 120.570 0.010 0.000 2.179 69 I HA -0.262 3.839 4.170 -0.115 0.000 0.242 69 I C 2.379 178.346 176.117 -0.250 0.000 1.088 69 I CA 1.166 62.266 61.300 -0.334 0.000 1.357 69 I CB -0.440 37.427 38.000 -0.221 0.000 1.051 69 I HN 0.272 nan 8.210 nan 0.000 0.409 70 L N -0.338 120.721 121.223 -0.274 0.000 2.017 70 L HA -0.224 4.047 4.340 -0.115 0.000 0.208 70 L C 2.603 179.233 176.870 -0.401 0.000 1.073 70 L CA 1.410 55.974 54.840 -0.461 0.000 0.745 70 L CB -0.661 41.035 42.059 -0.606 0.000 0.894 70 L HN 0.109 nan 8.230 nan 0.000 0.432 71 F N 0.318 120.115 119.950 -0.256 0.000 2.126 71 F HA -0.254 4.204 4.527 -0.116 0.000 0.299 71 F C 2.816 178.500 175.800 -0.194 0.000 1.096 71 F CA 1.569 59.413 58.000 -0.260 0.000 1.255 71 F CB -0.625 38.264 39.000 -0.185 0.000 0.997 71 F HN 0.002 nan 8.300 nan 0.000 0.479 72 R N 0.869 121.417 120.500 0.080 0.000 2.073 72 R HA -0.109 4.162 4.340 -0.115 0.000 0.234 72 R C 2.117 178.371 176.300 -0.077 0.000 1.134 72 R CA 1.475 57.605 56.100 0.050 0.000 0.952 72 R CB -1.082 29.317 30.300 0.166 0.000 0.850 72 R HN 0.334 nan 8.270 nan 0.000 0.433 73 L N 0.308 121.427 121.223 -0.172 0.000 2.079 73 L HA -0.214 4.057 4.340 -0.115 0.000 0.210 73 L C 2.741 179.446 176.870 -0.276 0.000 1.081 73 L CA 1.923 56.634 54.840 -0.216 0.000 0.752 73 L CB -0.534 41.359 42.059 -0.277 0.000 0.896 73 L HN 0.440 nan 8.230 nan 0.000 0.433 74 Q N -0.042 119.543 119.800 -0.359 0.000 2.046 74 Q HA -0.203 4.068 4.340 -0.115 0.000 0.200 74 Q C 2.374 177.965 176.000 -0.682 0.000 0.975 74 Q CA 2.269 57.702 55.803 -0.617 0.000 0.836 74 Q CB 0.063 28.377 28.738 -0.706 0.000 0.896 74 Q HN 0.593 nan 8.270 nan 0.000 0.428 75 S N 0.237 115.736 115.700 -0.334 0.000 2.402 75 S HA -0.138 4.263 4.470 -0.115 0.000 0.229 75 S C 1.332 175.934 174.600 0.004 0.000 1.021 75 S CA 1.184 59.345 58.200 -0.064 0.000 0.974 75 S CB -0.294 62.953 63.200 0.079 0.000 0.800 75 S HN 0.343 nan 8.310 nan 0.000 0.484 76 D N 1.731 122.101 120.400 -0.049 0.000 2.104 76 D HA -0.082 4.488 4.640 -0.115 0.000 0.194 76 D C 2.004 178.287 176.300 -0.030 0.000 0.994 76 D CA 1.521 55.508 54.000 -0.021 0.000 0.830 76 D CB -0.473 40.305 40.800 -0.037 0.000 0.959 76 D HN 0.501 nan 8.370 nan 0.000 0.452 77 E N -0.194 119.937 120.200 -0.116 0.000 2.110 77 E HA -0.139 4.142 4.350 -0.115 0.000 0.193 77 E C 1.903 178.529 176.600 0.042 0.000 0.988 77 E CA 0.855 57.198 56.400 -0.095 0.000 0.804 77 E CB -0.180 29.410 29.700 -0.183 0.000 0.745 77 E HN 0.288 nan 8.360 nan 0.000 0.458 78 W N 0.981 122.268 121.300 -0.022 0.000 2.338 78 W HA -0.088 4.502 4.660 -0.118 0.000 0.304 78 W C 2.192 178.706 176.519 -0.009 0.000 1.212 78 W CA 1.076 58.413 57.345 -0.014 0.000 1.264 78 W CB -0.904 28.563 29.460 0.011 0.000 1.142 78 W HN 0.184 nan 8.180 nan 0.000 0.512 79 R N -0.287 120.348 120.500 0.224 0.000 2.092 79 R HA -0.096 4.175 4.340 -0.115 0.000 0.231 79 R C 2.308 178.657 176.300 0.081 0.000 1.119 79 R CA 0.810 56.987 56.100 0.128 0.000 0.970 79 R CB -0.548 29.813 30.300 0.101 0.000 0.864 79 R HN 0.047 nan 8.270 nan 0.000 0.440 80 R N 0.531 121.070 120.500 0.065 0.000 2.073 80 R HA -0.100 4.171 4.340 -0.115 0.000 0.234 80 R C 1.920 178.240 176.300 0.034 0.000 1.134 80 R CA 2.010 58.131 56.100 0.035 0.000 0.952 80 R CB -0.399 29.910 30.300 0.015 0.000 0.850 80 R HN 0.195 nan 8.270 nan 0.000 0.433 81 T N 0.161 114.743 114.554 0.045 0.000 2.737 81 T HA -0.093 4.188 4.350 -0.115 0.000 0.265 81 T C 1.831 176.555 174.700 0.040 0.000 1.038 81 T CA 1.946 64.064 62.100 0.029 0.000 1.144 81 T CB -0.475 68.400 68.868 0.012 0.000 0.866 81 T HN 0.350 nan 8.240 nan 0.000 0.434 82 T N 1.825 116.412 114.554 0.054 0.000 2.699 82 T HA -0.161 4.119 4.350 -0.115 0.000 0.268 82 T C 2.030 176.743 174.700 0.023 0.000 1.036 82 T CA 1.241 63.365 62.100 0.039 0.000 1.147 82 T CB -0.221 68.672 68.868 0.042 0.000 0.862 82 T HN 0.287 nan 8.240 nan 0.000 0.446 83 R N 0.320 120.835 120.500 0.026 0.000 2.080 83 R HA -0.011 4.260 4.340 -0.115 0.000 0.236 83 R C 2.517 178.818 176.300 0.002 0.000 1.137 83 R CA 1.301 57.409 56.100 0.014 0.000 0.943 83 R CB -0.537 29.774 30.300 0.018 0.000 0.846 83 R HN 0.370 nan 8.270 nan 0.000 0.431 84 L N 0.819 122.045 121.223 0.006 0.000 2.131 84 L HA -0.210 4.061 4.340 -0.115 0.000 0.210 84 L C 2.509 179.367 176.870 -0.021 0.000 1.092 84 L CA 0.704 55.542 54.840 -0.003 0.000 0.759 84 L CB -0.281 41.784 42.059 0.009 0.000 0.903 84 L HN 0.305 nan 8.230 nan 0.000 0.435 85 L N -0.329 120.884 121.223 -0.017 0.000 1.994 85 L HA -0.119 4.151 4.340 -0.115 0.000 0.208 85 L C 2.338 179.132 176.870 -0.126 0.000 1.071 85 L CA 2.171 56.970 54.840 -0.068 0.000 0.745 85 L CB -0.786 41.252 42.059 -0.036 0.000 0.892 85 L HN 0.142 nan 8.230 nan 0.000 0.431 86 G N -1.302 107.451 108.800 -0.078 0.000 2.414 86 G HA2 -0.324 3.567 3.960 -0.115 0.000 0.215 86 G HA3 -0.324 3.567 3.960 -0.115 0.000 0.215 86 G C 1.432 176.294 174.900 -0.063 0.000 1.188 86 G CA 0.837 45.894 45.100 -0.072 0.000 0.783 86 G HN 0.448 nan 8.290 nan 0.000 0.537 87 E N 0.780 120.955 120.200 -0.042 0.000 2.058 87 E HA -0.100 4.181 4.350 -0.115 0.000 0.194 87 E C 2.449 179.021 176.600 -0.046 0.000 0.997 87 E CA 0.979 57.360 56.400 -0.032 0.000 0.801 87 E CB -0.449 29.241 29.700 -0.017 0.000 0.746 87 E HN 0.518 nan 8.360 nan 0.000 0.450 88 I N 0.073 120.604 120.570 -0.065 0.000 2.163 88 I HA -0.274 3.827 4.170 -0.115 0.000 0.243 88 I C 2.258 178.303 176.117 -0.121 0.000 1.085 88 I CA 1.097 62.348 61.300 -0.081 0.000 1.347 88 I CB -0.235 37.714 38.000 -0.084 0.000 1.044 88 I HN 0.162 nan 8.210 nan 0.000 0.408 89 L N -0.158 120.949 121.223 -0.194 0.000 2.418 89 L HA -0.064 4.207 4.340 -0.115 0.000 0.218 89 L C 1.916 178.750 176.870 -0.059 0.000 1.125 89 L CA 0.813 55.491 54.840 -0.269 0.000 0.835 89 L CB -0.288 41.451 42.059 -0.533 0.000 0.953 89 L HN 0.259 nan 8.230 nan 0.000 0.454 90 E N -0.592 119.585 120.200 -0.037 0.000 2.474 90 E HA -0.095 4.186 4.350 -0.115 0.000 0.194 90 E C 0.170 176.781 176.600 0.020 0.000 1.041 90 E CA -0.144 56.263 56.400 0.011 0.000 0.874 90 E CB 0.224 29.922 29.700 -0.002 0.000 0.914 90 E HN 0.172 nan 8.360 nan 0.000 0.498 91 D N 1.261 121.667 120.400 0.009 0.000 2.441 91 D HA -0.049 4.522 4.640 -0.115 0.000 0.243 91 D C 0.792 177.111 176.300 0.031 0.000 1.257 91 D CA 0.214 54.222 54.000 0.013 0.000 1.027 91 D CB 0.378 41.179 40.800 0.002 0.000 1.084 91 D HN 0.013 nan 8.370 nan 0.000 0.514 92 T N -0.629 113.943 114.554 0.031 0.000 3.194 92 T HA -0.046 4.235 4.350 -0.115 0.000 0.251 92 T C 1.682 176.397 174.700 0.025 0.000 1.132 92 T CA 0.137 62.258 62.100 0.035 0.000 1.028 92 T CB -0.090 68.796 68.868 0.030 0.000 0.976 92 T HN 0.155 nan 8.240 nan 0.000 0.535 93 T N 1.881 116.448 114.554 0.021 0.000 2.720 93 T HA 0.011 4.291 4.350 -0.115 0.000 0.268 93 T C 0.979 175.692 174.700 0.021 0.000 1.037 93 T CA 1.017 63.127 62.100 0.017 0.000 1.144 93 T CB -0.065 68.811 68.868 0.014 0.000 0.864 93 T HN 0.505 nan 8.240 nan 0.000 0.444 94 R N 1.392 121.909 120.500 0.028 0.000 2.540 94 R HA 0.359 4.630 4.340 -0.115 0.000 0.287 94 R C -2.606 173.723 176.300 0.047 0.000 0.980 94 R CA -2.222 53.898 56.100 0.034 0.000 0.966 94 R CB 0.987 31.308 30.300 0.034 0.000 1.106 94 R HN 0.146 nan 8.270 nan 0.000 0.480 95 P HA 0.086 nan 4.420 nan 0.000 0.272 95 P C -2.249 175.107 177.300 0.093 0.000 1.223 95 P CA -1.428 61.702 63.100 0.050 0.000 0.784 95 P CB 0.565 32.285 31.700 0.032 0.000 0.923 96 P HA -0.148 nan 4.420 nan 0.000 0.216 96 P C 1.760 179.256 177.300 0.326 0.000 1.157 96 P CA 1.623 64.869 63.100 0.245 0.000 0.880 96 P CB -0.175 31.517 31.700 -0.013 0.000 0.791 97 L N -0.831 120.500 121.223 0.179 0.000 2.156 97 L HA -0.125 4.146 4.340 -0.115 0.000 0.208 97 L C 2.625 179.565 176.870 0.118 0.000 1.095 97 L CA 1.258 56.198 54.840 0.167 0.000 0.770 97 L CB -0.823 41.292 42.059 0.093 0.000 0.914 97 L HN 0.072 nan 8.230 nan 0.000 0.439 98 E N 0.746 120.999 120.200 0.088 0.000 2.085 98 E HA -0.257 4.023 4.350 -0.115 0.000 0.194 98 E C 2.291 178.918 176.600 0.045 0.000 0.994 98 E CA 1.255 57.689 56.400 0.056 0.000 0.801 98 E CB 0.138 29.864 29.700 0.043 0.000 0.743 98 E HN 0.336 nan 8.360 nan 0.000 0.453 99 R N 0.047 120.582 120.500 0.058 0.000 2.091 99 R HA -0.169 4.102 4.340 -0.115 0.000 0.238 99 R C 2.473 178.725 176.300 -0.081 0.000 1.136 99 R CA 1.380 57.475 56.100 -0.009 0.000 0.959 99 R CB -0.440 29.868 30.300 0.015 0.000 0.856 99 R HN 0.211 nan 8.270 nan 0.000 0.437 100 L N 0.986 122.186 121.223 -0.039 0.000 2.046 100 L HA -0.132 4.139 4.340 -0.115 0.000 0.208 100 L C 2.062 178.931 176.870 -0.001 0.000 1.077 100 L CA 1.713 56.520 54.840 -0.054 0.000 0.747 100 L CB -0.303 41.826 42.059 0.116 0.000 0.896 100 L HN 0.021 nan 8.230 nan 0.000 0.432 101 R N -0.693 119.822 120.500 0.025 0.000 2.094 101 R HA -0.191 4.080 4.340 -0.115 0.000 0.239 101 R C 2.398 178.707 176.300 0.015 0.000 1.137 101 R CA 2.084 58.196 56.100 0.020 0.000 0.943 101 R CB -0.361 29.953 30.300 0.023 0.000 0.850 101 R HN 0.381 nan 8.270 nan 0.000 0.433 102 R N 0.247 120.752 120.500 0.007 0.000 2.096 102 R HA -0.150 4.121 4.340 -0.115 0.000 0.235 102 R C 2.324 178.631 176.300 0.012 0.000 1.127 102 R CA 1.168 57.273 56.100 0.008 0.000 0.968 102 R CB -0.396 29.903 30.300 -0.002 0.000 0.861 102 R HN 0.147 nan 8.270 nan 0.000 0.440 103 L N 0.445 121.658 121.223 -0.016 0.000 2.056 103 L HA -0.114 4.156 4.340 -0.115 0.000 0.207 103 L C 1.974 178.894 176.870 0.082 0.000 1.078 103 L CA 1.495 56.335 54.840 -0.001 0.000 0.749 103 L CB -0.213 41.779 42.059 -0.111 0.000 0.901 103 L HN -0.104 nan 8.230 nan 0.000 0.433 104 V N -0.321 119.626 119.914 0.055 0.000 2.295 104 V HA -0.275 3.776 4.120 -0.115 0.000 0.246 104 V C 2.513 178.678 176.094 0.119 0.000 1.049 104 V CA 1.872 64.214 62.300 0.071 0.000 1.024 104 V CB -0.701 31.133 31.823 0.019 0.000 0.648 104 V HN 0.544 nan 8.190 nan 0.000 0.447 105 L N 0.781 122.053 121.223 0.083 0.000 2.046 105 L HA -0.094 4.177 4.340 -0.115 0.000 0.208 105 L C 2.417 179.355 176.870 0.113 0.000 1.077 105 L CA 2.400 57.293 54.840 0.088 0.000 0.747 105 L CB -0.850 41.243 42.059 0.057 0.000 0.896 105 L HN 0.217 nan 8.230 nan 0.000 0.432 106 A N -1.035 121.850 122.820 0.108 0.000 1.902 106 A HA -0.241 4.010 4.320 -0.115 0.000 0.217 106 A C 2.305 179.975 177.584 0.144 0.000 1.181 106 A CA 1.814 53.911 52.037 0.100 0.000 0.623 106 A CB -1.173 17.870 19.000 0.072 0.000 0.818 106 A HN 0.563 nan 8.150 nan 0.000 0.443 107 F N 0.527 120.505 119.950 0.046 0.000 2.102 107 F HA -0.172 4.295 4.527 -0.100 0.000 0.298 107 F C 2.293 178.145 175.800 0.086 0.000 1.105 107 F CA 1.955 59.996 58.000 0.068 0.000 1.239 107 F CB -0.090 38.957 39.000 0.079 0.000 0.991 107 F HN 0.053 nan 8.300 nan 0.000 0.474 108 V N 0.984 121.141 119.914 0.405 0.000 2.255 108 V HA -0.338 3.712 4.120 -0.115 0.000 0.247 108 V C 2.445 178.656 176.094 0.196 0.000 1.051 108 V CA 2.243 64.727 62.300 0.308 0.000 1.018 108 V CB -0.818 31.148 31.823 0.240 0.000 0.641 108 V HN 0.288 nan 8.190 nan 0.000 0.445 109 R N 0.747 121.333 120.500 0.144 0.000 2.112 109 R HA -0.230 4.040 4.340 -0.115 0.000 0.242 109 R C 2.664 178.988 176.300 0.040 0.000 1.137 109 R CA 2.203 58.356 56.100 0.088 0.000 0.944 109 R CB -0.753 29.586 30.300 0.066 0.000 0.857 109 R HN 0.736 nan 8.270 nan 0.000 0.435 110 S N 0.722 116.423 115.700 0.002 0.000 2.368 110 S HA -0.124 4.277 4.470 -0.115 0.000 0.224 110 S C 1.746 176.301 174.600 -0.076 0.000 1.029 110 S CA 0.852 59.016 58.200 -0.060 0.000 0.988 110 S CB -0.164 62.969 63.200 -0.112 0.000 0.838 110 S HN 0.225 nan 8.310 nan 0.000 0.462 111 E N 0.992 121.146 120.200 -0.077 0.000 2.097 111 E HA -0.145 4.136 4.350 -0.115 0.000 0.196 111 E C 2.355 178.962 176.600 0.010 0.000 1.000 111 E CA 1.432 57.822 56.400 -0.016 0.000 0.804 111 E CB -0.954 28.798 29.700 0.088 0.000 0.740 111 E HN 0.668 nan 8.360 nan 0.000 0.454 112 C N 0.795 120.117 119.300 0.037 0.000 2.446 112 C HA -0.029 4.362 4.460 -0.115 0.000 0.279 112 C C 2.421 177.392 174.990 -0.033 0.000 1.366 112 C CA 0.235 59.254 59.018 0.003 0.000 1.763 112 C CB -0.764 26.996 27.740 0.034 0.000 1.929 112 C HN 0.463 nan 8.230 nan 0.000 0.509 113 E N 0.954 121.133 120.200 -0.035 0.000 2.112 113 E HA -0.171 4.109 4.350 -0.115 0.000 0.190 113 E C 2.002 178.546 176.600 -0.093 0.000 0.979 113 E CA 0.897 57.260 56.400 -0.062 0.000 0.814 113 E CB -0.234 29.432 29.700 -0.057 0.000 0.762 113 E HN 0.751 nan 8.360 nan 0.000 0.460 114 E N 0.799 120.945 120.200 -0.091 0.000 2.465 114 E HA 0.108 4.388 4.350 -0.115 0.000 0.191 114 E C 1.517 178.063 176.600 -0.091 0.000 1.053 114 E CA 0.323 56.654 56.400 -0.115 0.000 0.869 114 E CB 0.280 29.913 29.700 -0.111 0.000 0.977 114 E HN 0.161 nan 8.360 nan 0.000 0.483 115 A N 1.431 124.206 122.820 -0.075 0.000 1.854 115 A HA 0.050 4.301 4.320 -0.115 0.000 0.214 115 A C 2.454 179.982 177.584 -0.095 0.000 1.192 115 A CA 1.386 53.383 52.037 -0.066 0.000 0.611 115 A CB -0.726 18.235 19.000 -0.066 0.000 0.832 115 A HN 0.407 nan 8.150 nan 0.000 0.442 116 A N 0.038 122.790 122.820 -0.114 0.000 1.902 116 A HA -0.104 4.147 4.320 -0.115 0.000 0.217 116 A C 2.118 179.577 177.584 -0.210 0.000 1.181 116 A CA 1.586 53.539 52.037 -0.141 0.000 0.623 116 A CB -0.683 18.238 19.000 -0.131 0.000 0.818 116 A HN 0.502 nan 8.150 nan 0.000 0.443 117 I N -0.927 119.499 120.570 -0.240 0.000 2.163 117 I HA -0.284 3.817 4.170 -0.115 0.000 0.243 117 I C 2.684 178.633 176.117 -0.281 0.000 1.085 117 I CA 1.893 62.996 61.300 -0.328 0.000 1.347 117 I CB -0.292 37.508 38.000 -0.333 0.000 1.044 117 I HN 0.371 nan 8.210 nan 0.000 0.408 118 R N 1.134 121.525 120.500 -0.182 0.000 2.073 118 R HA -0.134 4.137 4.340 -0.115 0.000 0.234 118 R C 2.084 178.328 176.300 -0.093 0.000 1.134 118 R CA 1.792 57.831 56.100 -0.102 0.000 0.952 118 R CB -0.875 29.410 30.300 -0.025 0.000 0.850 118 R HN 0.141 nan 8.270 nan 0.000 0.433 119 V N 1.083 120.938 119.914 -0.097 0.000 2.295 119 V HA -0.224 3.827 4.120 -0.115 0.000 0.246 119 V C 2.442 178.472 176.094 -0.106 0.000 1.049 119 V CA 2.013 64.264 62.300 -0.080 0.000 1.024 119 V CB -1.056 30.724 31.823 -0.072 0.000 0.648 119 V HN 0.598 nan 8.190 nan 0.000 0.447 120 A N -0.488 122.230 122.820 -0.170 0.000 1.908 120 A HA -0.196 4.054 4.320 -0.115 0.000 0.218 120 A C 2.263 179.725 177.584 -0.204 0.000 1.181 120 A CA 1.908 53.828 52.037 -0.195 0.000 0.627 120 A CB -0.621 18.164 19.000 -0.358 0.000 0.818 120 A HN 0.483 nan 8.150 nan 0.000 0.445 121 L N -0.389 120.672 121.223 -0.269 0.000 2.042 121 L HA -0.205 4.066 4.340 -0.115 0.000 0.210 121 L C 2.791 179.582 176.870 -0.132 0.000 1.076 121 L CA 1.666 56.330 54.840 -0.293 0.000 0.749 121 L CB -0.315 41.527 42.059 -0.362 0.000 0.893 121 L HN 0.366 nan 8.230 nan 0.000 0.432 122 S N -0.573 115.094 115.700 -0.055 0.000 2.423 122 S HA -0.171 4.230 4.470 -0.115 0.000 0.231 122 S C 1.308 175.906 174.600 -0.004 0.000 1.014 122 S CA 1.322 59.525 58.200 0.005 0.000 0.965 122 S CB -0.202 63.005 63.200 0.010 0.000 0.785 122 S HN 0.477 nan 8.310 nan 0.000 0.495 123 D N 1.557 121.940 120.400 -0.028 0.000 2.120 123 D HA 0.115 4.685 4.640 -0.115 0.000 0.202 123 D C 2.159 178.452 176.300 -0.012 0.000 0.972 123 D CA 1.160 55.151 54.000 -0.014 0.000 0.837 123 D CB -0.349 40.442 40.800 -0.015 0.000 0.989 123 D HN 0.348 nan 8.370 nan 0.000 0.469 124 A N 0.090 122.884 122.820 -0.044 0.000 1.929 124 A HA 0.329 4.580 4.320 -0.115 0.000 0.216 124 A C 1.390 178.961 177.584 -0.023 0.000 1.176 124 A CA 1.423 53.433 52.037 -0.044 0.000 0.628 124 A CB -0.033 18.904 19.000 -0.104 0.000 0.816 124 A HN 0.206 nan 8.150 nan 0.000 0.444 125 A N -1.037 121.767 122.820 -0.027 0.000 3.266 125 A HA 0.604 4.854 4.320 -0.115 0.000 0.310 125 A C -1.903 175.759 177.584 0.129 0.000 1.066 125 A CA -0.785 51.292 52.037 0.065 0.000 0.839 125 A CB 0.341 19.378 19.000 0.060 0.000 1.192 125 A HN 0.113 nan 8.150 nan 0.000 0.496 126 P HA -0.133 nan 4.420 nan 0.000 0.219 126 P C 1.327 178.695 177.300 0.115 0.000 1.146 126 P CA 0.710 63.865 63.100 0.092 0.000 0.808 126 P CB 0.289 32.025 31.700 0.060 0.000 0.779 127 L N -2.493 118.809 121.223 0.132 0.000 2.291 127 L HA -0.019 4.252 4.340 -0.115 0.000 0.214 127 L C 1.002 177.967 176.870 0.159 0.000 1.120 127 L CA 0.331 55.244 54.840 0.123 0.000 0.799 127 L CB -1.731 40.395 42.059 0.112 0.000 0.925 127 L HN 0.031 nan 8.230 nan 0.000 0.446 128 Y N 1.684 122.060 120.300 0.126 0.000 2.805 128 Y HA -0.026 4.454 4.550 -0.116 0.000 0.331 128 Y C 0.630 176.615 175.900 0.142 0.000 1.241 128 Y CA -0.854 57.352 58.100 0.178 0.000 1.546 128 Y CB 0.151 38.806 38.460 0.325 0.000 1.248 128 Y HN 0.117 nan 8.280 nan 0.000 0.559 129 R N 4.792 124.933 120.500 -0.597 0.000 2.606 129 R HA 0.019 4.289 4.340 -0.115 0.000 0.276 129 R C 0.006 175.851 176.300 -0.759 0.000 1.416 129 R CA 0.332 56.114 56.100 -0.531 0.000 1.064 129 R CB -0.436 29.695 30.300 -0.282 0.000 1.117 129 R HN 0.599 nan 8.270 nan 0.000 0.543 130 D N 1.269 121.390 120.400 -0.465 0.000 2.328 130 D HA 0.142 4.713 4.640 -0.115 0.000 0.221 130 D C 0.837 177.129 176.300 -0.014 0.000 1.072 130 D CA 0.341 54.219 54.000 -0.204 0.000 0.850 130 D CB 0.755 41.568 40.800 0.021 0.000 0.922 130 D HN 0.574 nan 8.370 nan 0.000 0.516 131 A N -0.272 122.506 122.820 -0.069 0.000 2.026 131 A HA 0.013 4.264 4.320 -0.115 0.000 0.198 131 A C 1.825 179.372 177.584 -0.063 0.000 1.390 131 A CA 0.202 52.217 52.037 -0.036 0.000 0.915 131 A CB 0.215 19.196 19.000 -0.033 0.000 0.974 131 A HN 0.017 nan 8.150 nan 0.000 0.477 132 D N 0.697 121.049 120.400 -0.081 0.000 2.087 132 D HA -0.174 4.397 4.640 -0.115 0.000 0.192 132 D C 1.558 177.791 176.300 -0.112 0.000 0.993 132 D CA 1.824 55.777 54.000 -0.080 0.000 0.828 132 D CB -0.073 40.687 40.800 -0.068 0.000 0.968 132 D HN 0.366 nan 8.370 nan 0.000 0.448 133 E N -0.140 119.982 120.200 -0.129 0.000 2.204 133 E HA 0.047 4.328 4.350 -0.115 0.000 0.194 133 E C 1.886 178.163 176.600 -0.538 0.000 0.989 133 E CA 0.931 57.179 56.400 -0.253 0.000 0.824 133 E CB -0.301 29.315 29.700 -0.140 0.000 0.756 133 E HN 0.362 nan 8.360 nan 0.000 0.477 134 A N 0.636 123.174 122.820 -0.471 0.000 1.968 134 A HA -0.136 4.115 4.320 -0.115 0.000 0.217 134 A C 2.103 179.526 177.584 -0.267 0.000 1.169 134 A CA 1.391 53.146 52.037 -0.469 0.000 0.638 134 A CB -0.320 18.575 19.000 -0.175 0.000 0.812 134 A HN 0.118 nan 8.150 nan 0.000 0.446 135 R N -0.346 120.052 120.500 -0.170 0.000 2.092 135 R HA -0.119 4.151 4.340 -0.115 0.000 0.231 135 R C 2.153 178.393 176.300 -0.100 0.000 1.119 135 R CA 1.429 57.470 56.100 -0.099 0.000 0.970 135 R CB -0.198 30.062 30.300 -0.067 0.000 0.864 135 R HN 0.595 nan 8.270 nan 0.000 0.440 136 E N 0.121 120.239 120.200 -0.136 0.000 2.110 136 E HA -0.145 4.136 4.350 -0.115 0.000 0.193 136 E C 1.818 178.343 176.600 -0.125 0.000 0.988 136 E CA 1.377 57.708 56.400 -0.115 0.000 0.804 136 E CB 0.156 29.785 29.700 -0.117 0.000 0.745 136 E HN 0.222 nan 8.360 nan 0.000 0.458 137 V N 1.564 121.348 119.914 -0.216 0.000 2.261 137 V HA -0.255 3.796 4.120 -0.115 0.000 0.246 137 V C 2.410 178.464 176.094 -0.067 0.000 1.047 137 V CA 1.900 64.083 62.300 -0.195 0.000 1.015 137 V CB -0.420 31.158 31.823 -0.408 0.000 0.642 137 V HN 0.215 nan 8.190 nan 0.000 0.446 138 K N 0.195 120.566 120.400 -0.049 0.000 2.113 138 K HA -0.201 4.049 4.320 -0.115 0.000 0.208 138 K C 2.275 178.901 176.600 0.043 0.000 1.047 138 K CA 1.542 57.850 56.287 0.035 0.000 0.928 138 K CB -0.427 32.090 32.500 0.029 0.000 0.716 138 K HN 0.502 nan 8.250 nan 0.000 0.446 139 A N 1.497 124.321 122.820 0.007 0.000 1.858 139 A HA -0.228 4.022 4.320 -0.115 0.000 0.216 139 A C 2.038 179.641 177.584 0.032 0.000 1.190 139 A CA 1.664 53.711 52.037 0.016 0.000 0.617 139 A CB -0.513 18.484 19.000 -0.005 0.000 0.827 139 A HN 0.379 nan 8.150 nan 0.000 0.443 140 E N -0.555 119.657 120.200 0.019 0.000 2.209 140 E HA -0.126 4.154 4.350 -0.115 0.000 0.196 140 E C 1.886 178.517 176.600 0.051 0.000 0.993 140 E CA 0.999 57.415 56.400 0.026 0.000 0.819 140 E CB -0.366 29.340 29.700 0.009 0.000 0.745 140 E HN 0.562 nan 8.360 nan 0.000 0.477 141 G N 0.436 109.287 108.800 0.084 0.000 2.394 141 G HA2 -0.220 3.671 3.960 -0.115 0.000 0.214 141 G HA3 -0.220 3.671 3.960 -0.115 0.000 0.214 141 G C 1.628 176.667 174.900 0.231 0.000 1.176 141 G CA 0.682 45.875 45.100 0.154 0.000 0.786 141 G HN 0.385 nan 8.290 nan 0.000 0.533 142 A N 0.586 123.519 122.820 0.188 0.000 1.972 142 A HA 0.015 4.266 4.320 -0.115 0.000 0.219 142 A C 2.291 179.978 177.584 0.172 0.000 1.169 142 A CA 1.835 53.987 52.037 0.192 0.000 0.635 142 A CB -0.411 18.652 19.000 0.104 0.000 0.810 142 A HN 0.382 nan 8.150 nan 0.000 0.446 143 R N -0.443 120.125 120.500 0.113 0.000 2.073 143 R HA -0.089 4.182 4.340 -0.115 0.000 0.234 143 R C 1.846 178.200 176.300 0.089 0.000 1.134 143 R CA 1.843 57.994 56.100 0.085 0.000 0.952 143 R CB -0.417 29.914 30.300 0.052 0.000 0.850 143 R HN 0.260 nan 8.270 nan 0.000 0.433 144 V N 0.446 120.398 119.914 0.064 0.000 2.358 144 V HA -0.199 3.852 4.120 -0.115 0.000 0.246 144 V C 1.993 178.099 176.094 0.021 0.000 1.047 144 V CA 1.746 64.046 62.300 0.000 0.000 1.035 144 V CB -0.538 31.229 31.823 -0.093 0.000 0.658 144 V HN 0.290 nan 8.190 nan 0.000 0.452 145 F N -0.239 119.756 119.950 0.075 0.000 2.171 145 F HA -0.202 4.261 4.527 -0.107 0.000 0.300 145 F C 2.711 178.606 175.800 0.159 0.000 1.090 145 F CA 1.367 59.444 58.000 0.129 0.000 1.293 145 F CB -0.100 38.950 39.000 0.082 0.000 1.013 145 F HN 0.136 nan 8.300 nan 0.000 0.486 146 Q N -0.038 119.932 119.800 0.283 0.000 2.079 146 Q HA -0.133 4.138 4.340 -0.115 0.000 0.200 146 Q C 2.517 178.598 176.000 0.135 0.000 0.974 146 Q CA 1.424 57.332 55.803 0.174 0.000 0.840 146 Q CB -0.931 27.875 28.738 0.113 0.000 0.898 146 Q HN 0.439 nan 8.270 nan 0.000 0.430 147 A N 0.273 123.171 122.820 0.129 0.000 1.898 147 A HA -0.162 4.089 4.320 -0.115 0.000 0.216 147 A C 1.961 179.619 177.584 0.122 0.000 1.181 147 A CA 1.203 53.298 52.037 0.097 0.000 0.620 147 A CB -0.837 18.208 19.000 0.076 0.000 0.819 147 A HN 0.361 nan 8.150 nan 0.000 0.442 148 F N 0.916 120.874 119.950 0.013 0.000 2.095 148 F HA -0.173 4.281 4.527 -0.122 0.000 0.298 148 F C 1.825 177.646 175.800 0.034 0.000 1.104 148 F CA 1.859 59.864 58.000 0.009 0.000 1.232 148 F CB -0.340 38.648 39.000 -0.020 0.000 0.987 148 F HN 0.139 nan 8.300 nan 0.000 0.475 149 L N 0.614 121.813 121.223 -0.041 0.000 2.201 149 L HA -0.175 4.096 4.340 -0.115 0.000 0.212 149 L C 2.582 179.364 176.870 -0.147 0.000 1.105 149 L CA 1.550 56.286 54.840 -0.173 0.000 0.775 149 L CB -0.783 41.267 42.059 -0.015 0.000 0.913 149 L HN 0.243 nan 8.230 nan 0.000 0.440 150 R N 0.301 120.759 120.500 -0.070 0.000 2.235 150 R HA -0.151 4.120 4.340 -0.115 0.000 0.213 150 R C 1.901 178.150 176.300 -0.085 0.000 1.059 150 R CA 1.304 57.368 56.100 -0.060 0.000 0.997 150 R CB -0.284 30.004 30.300 -0.021 0.000 0.884 150 R HN 0.431 nan 8.270 nan 0.000 0.462 151 E N 0.756 120.884 120.200 -0.120 0.000 2.102 151 E HA -0.010 4.271 4.350 -0.115 0.000 0.190 151 E C 1.830 178.309 176.600 -0.201 0.000 0.971 151 E CA 0.696 57.019 56.400 -0.128 0.000 0.821 151 E CB -0.002 29.643 29.700 -0.092 0.000 0.777 151 E HN 0.428 nan 8.360 nan 0.000 0.460 152 A N 0.938 123.540 122.820 -0.364 0.000 1.929 152 A HA 0.050 4.301 4.320 -0.115 0.000 0.216 152 A C 1.394 178.835 177.584 -0.239 0.000 1.176 152 A CA 0.675 52.478 52.037 -0.389 0.000 0.628 152 A CB 0.009 18.582 19.000 -0.711 0.000 0.816 152 A HN 0.271 nan 8.150 nan 0.000 0.444 153 L N -0.707 120.392 121.223 -0.206 0.000 2.678 153 L HA 0.251 4.522 4.340 -0.115 0.000 0.250 153 L C -2.188 174.620 176.870 -0.103 0.000 1.455 153 L CA -1.239 53.514 54.840 -0.145 0.000 0.823 153 L CB 1.551 43.518 42.059 -0.153 0.000 1.107 153 L HN 0.066 nan 8.230 nan 0.000 0.514 154 P HA -0.139 nan 4.420 nan 0.000 0.219 154 P C 0.966 178.236 177.300 -0.051 0.000 1.146 154 P CA 1.152 64.214 63.100 -0.063 0.000 0.808 154 P CB 0.339 32.006 31.700 -0.055 0.000 0.779 155 E N -1.071 119.097 120.200 -0.054 0.000 2.479 155 E HA 0.078 4.359 4.350 -0.115 0.000 0.193 155 E C 0.250 176.824 176.600 -0.044 0.000 1.049 155 E CA 0.035 56.409 56.400 -0.043 0.000 0.870 155 E CB -0.088 29.588 29.700 -0.040 0.000 0.944 155 E HN 0.118 nan 8.360 nan 0.000 0.492 156 V N 1.821 121.704 119.914 -0.053 0.000 2.498 156 V HA 0.356 4.407 4.120 -0.115 0.000 0.279 156 V C 0.675 176.746 176.094 -0.038 0.000 1.048 156 V CA -0.934 61.336 62.300 -0.051 0.000 0.967 156 V CB 1.083 32.863 31.823 -0.071 0.000 0.988 156 V HN 0.129 nan 8.190 nan 0.000 0.473 157 A N 3.162 125.965 122.820 -0.028 0.000 2.555 157 A HA 0.094 4.345 4.320 -0.115 0.000 0.233 157 A C 1.340 178.913 177.584 -0.017 0.000 1.060 157 A CA 0.178 52.203 52.037 -0.020 0.000 0.759 157 A CB -0.098 18.893 19.000 -0.014 0.000 0.995 157 A HN 1.021 nan 8.150 nan 0.000 0.506 158 E N 1.598 121.790 120.200 -0.012 0.000 2.160 158 E HA -0.140 4.141 4.350 -0.115 0.000 0.195 158 E C 2.008 178.607 176.600 -0.002 0.000 0.991 158 E CA 1.973 58.369 56.400 -0.007 0.000 0.810 158 E CB -0.171 29.528 29.700 -0.003 0.000 0.742 158 E HN 0.786 nan 8.360 nan 0.000 0.466 159 A N 0.305 123.125 122.820 -0.001 0.000 1.897 159 A HA -0.142 4.108 4.320 -0.115 0.000 0.215 159 A C 1.979 179.566 177.584 0.005 0.000 1.181 159 A CA 1.519 53.558 52.037 0.003 0.000 0.620 159 A CB -0.415 18.587 19.000 0.002 0.000 0.821 159 A HN 0.147 nan 8.150 nan 0.000 0.443 160 E N -0.004 120.196 120.200 -0.000 0.000 2.072 160 E HA -0.086 4.195 4.350 -0.115 0.000 0.191 160 E C 2.199 178.796 176.600 -0.005 0.000 0.985 160 E CA 1.019 57.420 56.400 0.000 0.000 0.801 160 E CB -0.284 29.410 29.700 -0.011 0.000 0.750 160 E HN 0.529 nan 8.360 nan 0.000 0.452 161 R N -0.021 120.468 120.500 -0.017 0.000 2.092 161 R HA -0.052 4.218 4.340 -0.115 0.000 0.231 161 R C 2.460 178.764 176.300 0.007 0.000 1.119 161 R CA 1.362 57.449 56.100 -0.021 0.000 0.970 161 R CB -0.314 29.972 30.300 -0.024 0.000 0.864 161 R HN 0.151 nan 8.270 nan 0.000 0.440 162 S N 0.791 116.499 115.700 0.014 0.000 2.387 162 S HA -0.097 4.304 4.470 -0.115 0.000 0.226 162 S C 1.933 176.548 174.600 0.025 0.000 1.026 162 S CA 0.645 58.859 58.200 0.024 0.000 0.972 162 S CB -0.050 63.162 63.200 0.020 0.000 0.814 162 S HN 0.224 nan 8.310 nan 0.000 0.477 163 L N 2.043 123.281 121.223 0.025 0.000 2.056 163 L HA 0.239 4.510 4.340 -0.115 0.000 0.207 163 L C 2.614 179.516 176.870 0.054 0.000 1.078 163 L CA 2.003 56.862 54.840 0.032 0.000 0.749 163 L CB -1.346 40.734 42.059 0.036 0.000 0.901 163 L HN 0.355 nan 8.230 nan 0.000 0.433 164 A N -0.513 122.351 122.820 0.074 0.000 1.902 164 A HA -0.066 4.185 4.320 -0.115 0.000 0.217 164 A C 2.334 179.955 177.584 0.062 0.000 1.181 164 A CA 1.533 53.650 52.037 0.134 0.000 0.623 164 A CB -1.580 17.422 19.000 0.004 0.000 0.818 164 A HN 0.532 nan 8.150 nan 0.000 0.443 165 G N -0.242 108.571 108.800 0.021 0.000 2.418 165 G HA2 -0.238 3.653 3.960 -0.115 0.000 0.217 165 G HA3 -0.238 3.653 3.960 -0.115 0.000 0.217 165 G C 1.168 176.020 174.900 -0.080 0.000 1.158 165 G CA 1.166 46.260 45.100 -0.011 0.000 0.771 165 G HN 0.472 nan 8.290 nan 0.000 0.545 166 D N 0.094 120.476 120.400 -0.029 0.000 2.144 166 D HA -0.081 4.490 4.640 -0.115 0.000 0.199 166 D C 2.405 178.658 176.300 -0.078 0.000 0.984 166 D CA 0.570 54.545 54.000 -0.042 0.000 0.834 166 D CB -0.172 40.620 40.800 -0.012 0.000 0.955 166 D HN 0.248 nan 8.370 nan 0.000 0.465 167 L N 0.478 121.665 121.223 -0.061 0.000 2.027 167 L HA -0.113 4.157 4.340 -0.115 0.000 0.206 167 L C 2.146 178.924 176.870 -0.153 0.000 1.074 167 L CA 1.146 55.934 54.840 -0.087 0.000 0.745 167 L CB -0.556 41.463 42.059 -0.066 0.000 0.898 167 L HN -0.076 nan 8.230 nan 0.000 0.433 168 L N -0.722 120.385 121.223 -0.193 0.000 2.012 168 L HA -0.240 4.031 4.340 -0.115 0.000 0.210 168 L C 2.466 179.005 176.870 -0.551 0.000 1.073 168 L CA 2.378 56.986 54.840 -0.386 0.000 0.748 168 L CB -1.200 40.521 42.059 -0.562 0.000 0.891 168 L HN 0.318 nan 8.230 nan 0.000 0.431 169 T N -1.854 112.363 114.554 -0.563 0.000 2.737 169 T HA -0.171 4.110 4.350 -0.115 0.000 0.265 169 T C 1.786 176.376 174.700 -0.183 0.000 1.038 169 T CA 1.842 63.727 62.100 -0.359 0.000 1.144 169 T CB -0.389 68.404 68.868 -0.126 0.000 0.866 169 T HN 0.361 nan 8.240 nan 0.000 0.434 170 T N 1.826 116.299 114.554 -0.136 0.000 2.720 170 T HA -0.124 4.156 4.350 -0.115 0.000 0.268 170 T C 2.259 176.905 174.700 -0.090 0.000 1.037 170 T CA 1.705 63.759 62.100 -0.077 0.000 1.144 170 T CB -0.648 68.183 68.868 -0.062 0.000 0.864 170 T HN 0.400 nan 8.240 nan 0.000 0.444 171 T N 2.200 116.671 114.554 -0.139 0.000 2.732 171 T HA 0.118 4.399 4.350 -0.115 0.000 0.261 171 T C 1.950 176.569 174.700 -0.136 0.000 1.040 171 T CA 0.535 62.562 62.100 -0.121 0.000 1.145 171 T CB -0.461 68.322 68.868 -0.142 0.000 0.866 171 T HN 0.168 nan 8.240 nan 0.000 0.427 172 L N 0.609 121.685 121.223 -0.245 0.000 2.013 172 L HA -0.142 4.129 4.340 -0.115 0.000 0.212 172 L C 2.739 179.401 176.870 -0.346 0.000 1.073 172 L CA 1.968 56.568 54.840 -0.401 0.000 0.753 172 L CB -0.928 40.743 42.059 -0.647 0.000 0.890 172 L HN 0.423 nan 8.230 nan 0.000 0.432 173 G N -1.508 107.179 108.800 -0.188 0.000 2.394 173 G HA2 -0.191 3.700 3.960 -0.115 0.000 0.215 173 G HA3 -0.191 3.700 3.960 -0.115 0.000 0.215 173 G C 1.616 176.629 174.900 0.188 0.000 1.165 173 G CA 0.671 45.884 45.100 0.188 0.000 0.784 173 G HN 0.544 nan 8.290 nan 0.000 0.535 174 A N -0.058 122.813 122.820 0.084 0.000 1.929 174 A HA 0.228 4.479 4.320 -0.115 0.000 0.216 174 A C 2.559 180.210 177.584 0.112 0.000 1.176 174 A CA 1.538 53.628 52.037 0.088 0.000 0.628 174 A CB -0.419 18.608 19.000 0.044 0.000 0.816 174 A HN 0.214 nan 8.150 nan 0.000 0.444 175 V N -0.118 119.857 119.914 0.102 0.000 2.283 175 V HA -0.115 3.936 4.120 -0.115 0.000 0.243 175 V C 2.865 179.103 176.094 0.240 0.000 1.039 175 V CA 1.843 64.236 62.300 0.155 0.000 1.016 175 V CB -1.450 30.439 31.823 0.111 0.000 0.650 175 V HN 0.572 nan 8.190 nan 0.000 0.449 176 G N -0.011 108.944 108.800 0.259 0.000 2.469 176 G HA2 -0.390 3.501 3.960 -0.115 0.000 0.219 176 G HA3 -0.390 3.501 3.960 -0.115 0.000 0.219 176 G C 1.597 176.689 174.900 0.320 0.000 1.150 176 G CA 1.520 46.840 45.100 0.367 0.000 0.763 176 G HN 0.495 nan 8.290 nan 0.000 0.561 177 K N 0.258 120.820 120.400 0.271 0.000 2.002 177 K HA -0.135 4.115 4.320 -0.115 0.000 0.209 177 K C 2.561 179.239 176.600 0.130 0.000 1.048 177 K CA 1.944 58.340 56.287 0.182 0.000 0.930 177 K CB -0.382 32.215 32.500 0.161 0.000 0.714 177 K HN 0.433 nan 8.250 nan 0.000 0.438 178 Q N -0.763 119.116 119.800 0.133 0.000 2.084 178 Q HA -0.203 4.068 4.340 -0.115 0.000 0.202 178 Q C 1.942 177.982 176.000 0.066 0.000 0.978 178 Q CA 1.760 57.617 55.803 0.090 0.000 0.844 178 Q CB -0.306 28.491 28.738 0.098 0.000 0.898 178 Q HN 0.407 nan 8.270 nan 0.000 0.426 179 F N 1.181 121.090 119.950 -0.068 0.000 2.161 179 F HA -0.177 4.294 4.527 -0.093 0.000 0.300 179 F C 2.276 177.984 175.800 -0.153 0.000 1.089 179 F CA 1.765 59.627 58.000 -0.231 0.000 1.282 179 F CB -0.510 38.243 39.000 -0.412 0.000 1.010 179 F HN 0.241 nan 8.300 nan 0.000 0.485 180 S N -0.733 114.927 115.700 -0.067 0.000 2.555 180 S HA -0.120 4.280 4.470 -0.115 0.000 0.230 180 S C 1.566 176.075 174.600 -0.151 0.000 0.978 180 S CA 0.845 58.967 58.200 -0.130 0.000 0.934 180 S CB -0.797 62.407 63.200 0.006 0.000 0.766 180 S HN 0.613 nan 8.310 nan 0.000 0.533 181 E N 0.833 120.954 120.200 -0.131 0.000 2.401 181 E HA 0.000 4.281 4.350 -0.115 0.000 0.199 181 E C 0.579 177.095 176.600 -0.139 0.000 1.023 181 E CA 0.611 56.949 56.400 -0.103 0.000 0.859 181 E CB 0.059 29.720 29.700 -0.065 0.000 0.780 181 E HN 0.704 nan 8.360 nan 0.000 0.523 182 Q N 0.190 119.854 119.800 -0.225 0.000 2.345 182 Q HA 0.320 4.591 4.340 -0.115 0.000 0.268 182 Q C -2.571 173.279 176.000 -0.251 0.000 1.054 182 Q CA -2.456 53.213 55.803 -0.223 0.000 0.835 182 Q CB 1.871 30.454 28.738 -0.258 0.000 1.339 182 Q HN -0.102 nan 8.270 nan 0.000 0.447 183 P HA 0.115 nan 4.420 nan 0.000 0.271 183 P C -1.083 176.112 177.300 -0.175 0.000 1.216 183 P CA -0.056 62.954 63.100 -0.150 0.000 0.771 183 P CB 0.640 32.282 31.700 -0.096 0.000 0.864 184 R N 1.241 121.649 120.500 -0.154 0.000 2.686 184 R HA 0.450 4.721 4.340 -0.115 0.000 0.286 184 R C 0.118 176.406 176.300 -0.021 0.000 0.969 184 R CA -0.759 55.270 56.100 -0.118 0.000 0.898 184 R CB 1.603 31.797 30.300 -0.176 0.000 1.183 184 R HN 0.554 nan 8.270 nan 0.000 0.456 185 S N -0.092 115.615 115.700 0.012 0.000 2.600 185 S HA -0.005 4.395 4.470 -0.115 0.000 0.265 185 S C 1.267 175.904 174.600 0.062 0.000 1.325 185 S CA -0.025 58.193 58.200 0.031 0.000 1.002 185 S CB 1.105 64.324 63.200 0.031 0.000 0.921 185 S HN 0.685 nan 8.310 nan 0.000 0.554 186 E N 1.810 122.040 120.200 0.051 0.000 2.118 186 E HA -0.171 4.110 4.350 -0.115 0.000 0.195 186 E C 1.936 178.580 176.600 0.074 0.000 0.992 186 E CA 1.401 57.837 56.400 0.060 0.000 0.804 186 E CB -0.753 28.972 29.700 0.042 0.000 0.741 186 E HN 0.761 nan 8.360 nan 0.000 0.458 187 A N 1.070 123.930 122.820 0.066 0.000 1.902 187 A HA -0.223 4.028 4.320 -0.115 0.000 0.217 187 A C 2.127 179.772 177.584 0.103 0.000 1.181 187 A CA 1.623 53.702 52.037 0.070 0.000 0.623 187 A CB -0.595 18.438 19.000 0.055 0.000 0.818 187 A HN 0.389 nan 8.150 nan 0.000 0.443 188 E N -0.398 119.880 120.200 0.129 0.000 2.038 188 E HA -0.197 4.084 4.350 -0.115 0.000 0.195 188 E C 1.903 178.676 176.600 0.288 0.000 1.000 188 E CA 1.445 57.971 56.400 0.210 0.000 0.803 188 E CB -0.284 29.543 29.700 0.210 0.000 0.750 188 E HN 0.689 nan 8.360 nan 0.000 0.448 189 I N 0.894 121.630 120.570 0.276 0.000 2.163 189 I HA -0.299 3.801 4.170 -0.115 0.000 0.243 189 I C 2.308 178.514 176.117 0.149 0.000 1.085 189 I CA 1.349 62.815 61.300 0.277 0.000 1.347 189 I CB -0.212 37.920 38.000 0.221 0.000 1.044 189 I HN 0.138 nan 8.210 nan 0.000 0.408 190 E N 0.266 120.534 120.200 0.114 0.000 2.051 190 E HA -0.257 4.024 4.350 -0.115 0.000 0.192 190 E C 2.314 178.947 176.600 0.054 0.000 0.991 190 E CA 1.006 57.449 56.400 0.072 0.000 0.799 190 E CB -0.126 29.609 29.700 0.058 0.000 0.748 190 E HN 0.304 nan 8.360 nan 0.000 0.449 191 R N -0.023 120.520 120.500 0.072 0.000 2.080 191 R HA -0.219 4.052 4.340 -0.115 0.000 0.236 191 R C 2.276 178.584 176.300 0.013 0.000 1.137 191 R CA 1.657 57.788 56.100 0.051 0.000 0.943 191 R CB -0.467 29.882 30.300 0.082 0.000 0.846 191 R HN 0.238 nan 8.270 nan 0.000 0.431 192 Y N 0.669 120.894 120.300 -0.125 0.000 2.145 192 Y HA -0.194 4.322 4.550 -0.058 0.000 0.286 192 Y C 2.266 178.001 175.900 -0.275 0.000 1.145 192 Y CA 1.901 59.816 58.100 -0.309 0.000 1.148 192 Y CB -0.401 37.561 38.460 -0.830 0.000 0.981 192 Y HN 0.281 nan 8.280 nan 0.000 0.507 193 A N -0.078 122.711 122.820 -0.051 0.000 1.940 193 A HA -0.271 3.979 4.320 -0.115 0.000 0.219 193 A C 2.187 179.727 177.584 -0.073 0.000 1.176 193 A CA 1.943 53.954 52.037 -0.044 0.000 0.631 193 A CB -0.884 18.134 19.000 0.030 0.000 0.814 193 A HN 0.664 nan 8.150 nan 0.000 0.446 194 E N -0.086 120.077 120.200 -0.062 0.000 2.077 194 E HA -0.105 4.176 4.350 -0.115 0.000 0.193 194 E C 2.081 178.621 176.600 -0.100 0.000 0.989 194 E CA 1.086 57.452 56.400 -0.056 0.000 0.800 194 E CB -0.285 29.397 29.700 -0.030 0.000 0.746 194 E HN 0.521 nan 8.360 nan 0.000 0.452 195 A N 1.124 123.843 122.820 -0.168 0.000 1.898 195 A HA -0.137 4.114 4.320 -0.115 0.000 0.216 195 A C 2.149 179.592 177.584 -0.235 0.000 1.181 195 A CA 1.280 53.191 52.037 -0.211 0.000 0.620 195 A CB -0.671 18.154 19.000 -0.293 0.000 0.819 195 A HN 0.404 nan 8.150 nan 0.000 0.442 196 L N -0.081 120.955 121.223 -0.311 0.000 2.017 196 L HA -0.047 4.223 4.340 -0.115 0.000 0.208 196 L C 2.585 179.380 176.870 -0.126 0.000 1.073 196 L CA 2.321 57.014 54.840 -0.245 0.000 0.745 196 L CB -0.937 40.975 42.059 -0.244 0.000 0.894 196 L HN 0.324 nan 8.230 nan 0.000 0.432 197 A N -1.081 121.685 122.820 -0.090 0.000 1.969 197 A HA -0.112 4.139 4.320 -0.115 0.000 0.218 197 A C 1.202 178.772 177.584 -0.023 0.000 1.169 197 A CA 0.964 52.980 52.037 -0.036 0.000 0.635 197 A CB -0.813 18.178 19.000 -0.015 0.000 0.810 197 A HN 0.508 nan 8.150 nan 0.000 0.445 201 C N 1.347 120.691 119.300 0.073 0.000 2.446 201 C HA 0.037 4.428 4.460 -0.115 0.000 0.277 201 C C 2.958 177.980 174.990 0.053 0.000 1.275 201 C CA 1.365 60.422 59.018 0.064 0.000 1.727 201 C CB -0.616 27.152 27.740 0.047 0.000 2.010 201 C HN 0.617 nan 8.230 nan 0.000 0.486 202 A N -0.345 122.508 122.820 0.055 0.000 1.908 202 A HA -0.241 4.010 4.320 -0.115 0.000 0.218 202 A C 2.013 179.655 177.584 0.097 0.000 1.181 202 A CA 1.928 53.998 52.037 0.055 0.000 0.627 202 A CB -0.955 18.069 19.000 0.041 0.000 0.818 202 A HN 0.656 nan 8.150 nan 0.000 0.445 203 Y N 0.673 120.962 120.300 -0.019 0.000 2.145 203 Y HA -0.157 4.335 4.550 -0.096 0.000 0.286 203 Y C 1.952 177.843 175.900 -0.015 0.000 1.145 203 Y CA 1.643 59.730 58.100 -0.022 0.000 1.148 203 Y CB -0.556 37.885 38.460 -0.031 0.000 0.981 203 Y HN 0.215 nan 8.280 nan 0.000 0.507 204 L N -0.349 120.764 121.223 -0.184 0.000 2.056 204 L HA -0.188 4.083 4.340 -0.115 0.000 0.207 204 L C 2.793 179.566 176.870 -0.162 0.000 1.078 204 L CA 1.175 55.856 54.840 -0.265 0.000 0.749 204 L CB -1.226 40.762 42.059 -0.118 0.000 0.901 204 L HN 0.318 nan 8.230 nan 0.000 0.433 205 A N 0.424 123.199 122.820 -0.075 0.000 1.883 205 A HA -0.243 4.007 4.320 -0.115 0.000 0.217 205 A C 2.546 180.099 177.584 -0.052 0.000 1.186 205 A CA 2.043 54.050 52.037 -0.050 0.000 0.624 205 A CB -0.786 18.204 19.000 -0.017 0.000 0.822 205 A HN 0.418 nan 8.150 nan 0.000 0.444 206 A N -0.536 122.263 122.820 -0.035 0.000 1.940 206 A HA -0.049 4.202 4.320 -0.115 0.000 0.219 206 A C 2.171 179.722 177.584 -0.054 0.000 1.176 206 A CA 1.509 53.534 52.037 -0.020 0.000 0.631 206 A CB -0.554 18.468 19.000 0.036 0.000 0.814 206 A HN 0.493 nan 8.150 nan 0.000 0.446 207 L N -1.001 120.144 121.223 -0.130 0.000 2.093 207 L HA -0.117 4.154 4.340 -0.115 0.000 0.208 207 L C 2.757 179.563 176.870 -0.108 0.000 1.085 207 L CA 1.176 55.926 54.840 -0.149 0.000 0.755 207 L CB -0.786 41.106 42.059 -0.279 0.000 0.904 207 L HN 0.515 nan 8.230 nan 0.000 0.435 208 G N -0.899 107.837 108.800 -0.106 0.000 2.471 208 G HA2 -0.177 3.714 3.960 -0.115 0.000 0.219 208 G HA3 -0.177 3.714 3.960 -0.115 0.000 0.219 208 G C 1.343 176.209 174.900 -0.056 0.000 1.125 208 G CA 0.065 45.116 45.100 -0.082 0.000 0.775 208 G HN 0.360 nan 8.290 nan 0.000 0.548 209 E N 0.124 120.296 120.200 -0.047 0.000 2.478 209 E HA 0.006 4.286 4.350 -0.115 0.000 0.198 209 E C 1.019 177.604 176.600 -0.027 0.000 1.046 209 E CA 0.195 56.576 56.400 -0.032 0.000 0.870 209 E CB 0.204 29.890 29.700 -0.023 0.000 0.818 209 E HN 0.489 nan 8.360 nan 0.000 0.527 210 R N 0.000 120.482 120.500 -0.030 0.000 2.786 210 R HA 0.000 4.271 4.340 -0.115 0.000 0.208 210 R CA 0.000 56.086 56.100 -0.024 0.000 0.921 210 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 210 R HN 0.000 nan 8.270 nan 0.000 0.535