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 1xta_1_B DATA FIRST_RESID 3 DATA SEQUENCE DFNSESTRRK KKQKEIVDLH NSLRRRVSPT ASNMLKMEWY PEAASNAERW DATA SEQUENCE ANTcSLNHSP DNLRVLEGIQ cGESIYMSSN ARTWTEIIHL WHDEYKNFVY DATA SEQUENCE GVGASPPGSV TGHYTQIVWY QTYRAGcAVS YcPSSAWSYF YVcQYcPSGN DATA SEQUENCE FQGKTATPYK LGPPcGDcPS AcDNGLcTNP cTIYNKLTNc DSLLKQSScQ DATA SEQUENCE DDWIKSNcPA ScFcRNKII 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.311 176.300 0.018 0.000 2.045 3 D CA 0.000 53.981 54.000 -0.032 0.000 0.868 3 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 4 F N 1.401 121.299 119.950 -0.087 0.000 2.075 4 F HA -0.036 4.491 4.527 0.000 0.000 0.297 4 F C 1.733 177.549 175.800 0.027 0.000 1.113 4 F CA 2.054 60.052 58.000 -0.004 0.000 1.218 4 F CB -0.624 38.429 39.000 0.089 0.000 0.984 4 F HN 0.259 nan 8.300 nan 0.000 0.472 5 N N 0.188 118.839 118.700 -0.081 0.000 2.149 5 N HA -0.167 4.573 4.740 0.000 0.000 0.188 5 N C 1.987 177.410 175.510 -0.145 0.000 1.019 5 N CA 1.580 54.523 53.050 -0.178 0.000 0.857 5 N CB -0.837 37.627 38.487 -0.038 0.000 0.997 5 N HN 0.254 nan 8.380 nan 0.000 0.426 6 S N 0.808 116.464 115.700 -0.073 0.000 2.442 6 S HA -0.048 4.422 4.470 0.000 0.000 0.236 6 S C 1.079 175.676 174.600 -0.004 0.000 1.007 6 S CA 0.832 59.010 58.200 -0.036 0.000 0.965 6 S CB 0.011 63.201 63.200 -0.016 0.000 0.773 6 S HN 0.324 nan 8.310 nan 0.000 0.504 7 E N 1.350 121.544 120.200 -0.010 0.000 2.444 7 E HA 0.174 4.524 4.350 0.000 0.000 0.191 7 E C 0.286 177.006 176.600 0.200 0.000 1.041 7 E CA -0.084 56.411 56.400 0.159 0.000 0.883 7 E CB 0.070 29.844 29.700 0.124 0.000 1.024 7 E HN 0.268 nan 8.360 nan 0.000 0.470 8 S N 1.450 117.133 115.700 -0.028 0.000 2.525 8 S HA -0.004 4.466 4.470 0.000 0.000 0.285 8 S C 1.355 175.957 174.600 0.003 0.000 1.283 8 S CA 0.178 58.345 58.200 -0.054 0.000 1.072 8 S CB 0.474 63.600 63.200 -0.124 0.000 0.867 8 S HN 0.289 nan 8.310 nan 0.000 0.492 9 T N 3.063 117.638 114.554 0.034 0.000 3.194 9 T HA 0.164 4.514 4.350 0.000 0.000 0.251 9 T C 1.286 175.901 174.700 -0.141 0.000 1.132 9 T CA 0.076 62.119 62.100 -0.094 0.000 1.028 9 T CB -0.181 68.697 68.868 0.017 0.000 0.976 9 T HN 0.683 nan 8.240 nan 0.000 0.535 10 R N 0.533 120.984 120.500 -0.081 0.000 2.299 10 R HA 0.198 4.538 4.340 0.000 0.000 0.197 10 R C 0.460 176.680 176.300 -0.134 0.000 0.971 10 R CA 0.097 56.148 56.100 -0.080 0.000 1.030 10 R CB 0.204 30.485 30.300 -0.032 0.000 0.932 10 R HN 0.402 nan 8.270 nan 0.000 0.477 11 R N 1.013 121.417 120.500 -0.160 0.000 2.297 11 R HA 0.158 4.498 4.340 0.000 0.000 0.308 11 R C 0.859 177.014 176.300 -0.241 0.000 1.029 11 R CA -0.562 55.444 56.100 -0.158 0.000 0.929 11 R CB 0.951 31.181 30.300 -0.116 0.000 1.046 11 R HN -0.208 nan 8.270 nan 0.000 0.461 12 K N 2.414 122.686 120.400 -0.214 0.000 2.074 12 K HA -0.230 4.090 4.320 0.000 0.000 0.209 12 K C 1.636 178.094 176.600 -0.237 0.000 1.048 12 K CA 1.584 57.720 56.287 -0.251 0.000 0.926 12 K CB -0.020 32.382 32.500 -0.165 0.000 0.713 12 K HN 0.485 nan 8.250 nan 0.000 0.444 13 K N 1.251 121.552 120.400 -0.165 0.000 2.097 13 K HA -0.198 4.122 4.320 0.000 0.000 0.206 13 K C 2.095 178.608 176.600 -0.145 0.000 1.049 13 K CA 1.573 57.784 56.287 -0.126 0.000 0.933 13 K CB 0.020 32.471 32.500 -0.082 0.000 0.717 13 K HN -0.130 nan 8.250 nan 0.000 0.442 14 K N 0.837 121.127 120.400 -0.183 0.000 2.062 14 K HA -0.102 4.218 4.320 0.000 0.000 0.205 14 K C 2.020 178.425 176.600 -0.326 0.000 1.051 14 K CA 1.446 57.620 56.287 -0.189 0.000 0.941 14 K CB 0.096 32.496 32.500 -0.167 0.000 0.719 14 K HN 0.218 nan 8.250 nan 0.000 0.440 15 Q N 0.194 119.669 119.800 -0.541 0.000 2.084 15 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 15 Q C 2.020 177.807 176.000 -0.354 0.000 0.978 15 Q CA 1.746 57.047 55.803 -0.835 0.000 0.844 15 Q CB -0.192 27.714 28.738 -1.387 0.000 0.898 15 Q HN 0.264 nan 8.270 nan 0.000 0.426 16 K N 1.254 121.506 120.400 -0.247 0.000 2.057 16 K HA -0.249 4.071 4.320 0.000 0.000 0.207 16 K C 2.018 178.592 176.600 -0.044 0.000 1.049 16 K CA 1.564 57.787 56.287 -0.106 0.000 0.931 16 K CB -0.022 32.425 32.500 -0.090 0.000 0.714 16 K HN 0.200 nan 8.250 nan 0.000 0.440 17 E N 0.702 120.869 120.200 -0.054 0.000 2.038 17 E HA -0.219 4.131 4.350 0.000 0.000 0.195 17 E C 2.065 178.692 176.600 0.045 0.000 1.000 17 E CA 1.652 58.052 56.400 0.000 0.000 0.803 17 E CB -0.148 29.557 29.700 0.008 0.000 0.750 17 E HN 0.391 nan 8.360 nan 0.000 0.448 18 I N 0.529 121.117 120.570 0.031 0.000 2.163 18 I HA -0.279 3.891 4.170 0.000 0.000 0.243 18 I C 2.464 178.741 176.117 0.267 0.000 1.085 18 I CA 0.947 62.332 61.300 0.143 0.000 1.347 18 I CB -0.181 37.844 38.000 0.041 0.000 1.044 18 I HN 0.098 nan 8.210 nan 0.000 0.408 19 V N 0.486 120.505 119.914 0.175 0.000 2.379 19 V HA -0.250 3.870 4.120 0.000 0.000 0.245 19 V C 1.992 178.183 176.094 0.162 0.000 1.044 19 V CA 1.846 64.254 62.300 0.180 0.000 1.036 19 V CB -0.644 31.274 31.823 0.159 0.000 0.664 19 V HN 0.370 nan 8.190 nan 0.000 0.453 20 D N -0.046 120.417 120.400 0.104 0.000 2.144 20 D HA -0.134 4.506 4.640 0.000 0.000 0.199 20 D C 1.901 178.246 176.300 0.075 0.000 0.984 20 D CA 0.995 55.040 54.000 0.075 0.000 0.834 20 D CB -0.227 40.598 40.800 0.042 0.000 0.955 20 D HN 0.331 nan 8.370 nan 0.000 0.465 21 L N 0.224 121.494 121.223 0.079 0.000 2.027 21 L HA -0.114 4.226 4.340 0.000 0.000 0.206 21 L C 1.918 178.789 176.870 0.003 0.000 1.074 21 L CA 1.893 56.738 54.840 0.008 0.000 0.745 21 L CB -0.765 41.267 42.059 -0.045 0.000 0.898 21 L HN 0.017 nan 8.230 nan 0.000 0.433 22 H N -0.249 118.854 119.070 0.056 0.000 2.319 22 H HA -0.114 4.442 4.556 0.000 0.000 0.299 22 H C 2.079 177.447 175.328 0.067 0.000 1.092 22 H CA 2.060 58.166 56.048 0.096 0.000 1.302 22 H CB -0.128 29.732 29.762 0.164 0.000 1.373 22 H HN 0.372 nan 8.280 nan 0.000 0.497 23 N N -0.472 118.341 118.700 0.188 0.000 2.223 23 N HA -0.134 4.606 4.740 0.000 0.000 0.185 23 N C 2.037 177.580 175.510 0.056 0.000 1.016 23 N CA 1.099 54.217 53.050 0.113 0.000 0.863 23 N CB -0.324 38.220 38.487 0.096 0.000 0.983 23 N HN 0.224 nan 8.380 nan 0.000 0.429 24 S N 0.614 116.334 115.700 0.034 0.000 2.368 24 S HA 0.071 4.541 4.470 0.000 0.000 0.224 24 S C 1.959 176.545 174.600 -0.025 0.000 1.029 24 S CA 0.527 58.728 58.200 0.002 0.000 0.988 24 S CB -0.101 63.096 63.200 -0.004 0.000 0.838 24 S HN 0.208 nan 8.310 nan 0.000 0.462 25 L N 0.563 121.749 121.223 -0.061 0.000 2.141 25 L HA 0.024 4.364 4.340 0.000 0.000 0.209 25 L C 2.794 179.669 176.870 0.009 0.000 1.094 25 L CA 1.021 55.796 54.840 -0.108 0.000 0.763 25 L CB -0.377 41.517 42.059 -0.275 0.000 0.908 25 L HN 0.230 nan 8.230 nan 0.000 0.437 26 R N -0.321 120.196 120.500 0.028 0.000 2.115 26 R HA -0.044 4.296 4.340 0.000 0.000 0.226 26 R C 2.344 178.624 176.300 -0.032 0.000 1.100 26 R CA 0.788 56.898 56.100 0.017 0.000 0.980 26 R CB -0.106 30.226 30.300 0.053 0.000 0.875 26 R HN 0.295 nan 8.270 nan 0.000 0.445 27 R N 0.149 120.639 120.500 -0.015 0.000 2.153 27 R HA 0.024 4.364 4.340 0.000 0.000 0.218 27 R C 1.310 177.591 176.300 -0.033 0.000 1.072 27 R CA 0.805 56.888 56.100 -0.027 0.000 0.990 27 R CB 0.139 30.433 30.300 -0.010 0.000 0.889 27 R HN 0.103 nan 8.270 nan 0.000 0.452 28 R N 1.031 121.520 120.500 -0.019 0.000 2.466 28 R HA 0.103 4.443 4.340 0.000 0.000 0.279 28 R C 0.172 176.480 176.300 0.014 0.000 0.976 28 R CA -0.184 55.912 56.100 -0.008 0.000 1.081 28 R CB 0.633 30.928 30.300 -0.008 0.000 1.215 28 R HN -0.004 nan 8.270 nan 0.000 0.546 29 V N -1.114 118.801 119.914 0.001 0.000 2.872 29 V HA 0.203 4.323 4.120 0.000 0.000 0.307 29 V C 0.253 176.384 176.094 0.062 0.000 1.072 29 V CA -0.384 61.951 62.300 0.057 0.000 1.148 29 V CB 1.596 33.357 31.823 -0.103 0.000 0.954 29 V HN 0.036 nan 8.190 nan 0.000 0.490 30 S N 4.975 120.779 115.700 0.173 0.000 2.672 30 S HA 0.650 5.120 4.470 0.000 0.000 0.291 30 S C -1.956 172.792 174.600 0.247 0.000 1.145 30 S CA -1.042 57.247 58.200 0.148 0.000 1.013 30 S CB 1.386 64.652 63.200 0.110 0.000 1.017 30 S HN 1.057 nan 8.310 nan 0.000 0.487 31 P HA 0.190 nan 4.420 nan 0.000 0.271 31 P C 0.018 177.347 177.300 0.049 0.000 1.233 31 P CA -0.242 62.882 63.100 0.038 0.000 0.789 31 P CB -0.009 31.620 31.700 -0.119 0.000 0.951 32 T N -2.034 112.509 114.554 -0.019 0.000 2.900 32 T HA 0.457 4.807 4.350 0.000 0.000 0.307 32 T C 0.208 174.848 174.700 -0.100 0.000 1.065 32 T CA -0.644 61.411 62.100 -0.075 0.000 1.105 32 T CB 0.233 69.068 68.868 -0.055 0.000 0.979 32 T HN 0.617 nan 8.240 nan 0.000 0.544 33 A N 1.366 124.047 122.820 -0.232 0.000 2.337 33 A HA 0.630 4.950 4.320 0.000 0.000 0.329 33 A C 1.029 178.554 177.584 -0.097 0.000 1.146 33 A CA -0.414 51.494 52.037 -0.216 0.000 0.800 33 A CB 1.355 19.989 19.000 -0.610 0.000 1.220 33 A HN 1.144 nan 8.150 nan 0.000 0.472 34 S N 0.582 116.260 115.700 -0.036 0.000 2.524 34 S HA 0.008 4.479 4.470 0.000 0.000 0.215 34 S C 0.441 175.021 174.600 -0.033 0.000 0.986 34 S CA 0.491 58.669 58.200 -0.037 0.000 0.911 34 S CB -0.178 63.002 63.200 -0.033 0.000 0.805 34 S HN 0.867 nan 8.310 nan 0.000 0.501 35 N N 0.375 119.059 118.700 -0.026 0.000 2.466 35 N HA 0.280 5.020 4.740 0.000 0.000 0.272 35 N C -0.636 174.943 175.510 0.115 0.000 1.455 35 N CA -0.430 52.628 53.050 0.014 0.000 0.875 35 N CB -0.212 38.236 38.487 -0.065 0.000 1.372 35 N HN 0.288 nan 8.380 nan 0.000 0.492 36 M N 1.624 121.257 119.600 0.054 0.000 2.193 36 M HA 0.327 4.807 4.480 0.000 0.000 0.342 36 M C -0.727 175.618 176.300 0.073 0.000 1.413 36 M CA -0.307 55.035 55.300 0.070 0.000 1.191 36 M CB 0.168 32.742 32.600 -0.043 0.000 1.633 36 M HN 0.150 nan 8.290 nan 0.000 0.458 37 L N 4.395 125.685 121.223 0.111 0.000 2.439 37 L HA 0.228 4.568 4.340 0.000 0.000 0.269 37 L C 0.512 177.441 176.870 0.099 0.000 1.179 37 L CA -0.210 54.684 54.840 0.089 0.000 0.828 37 L CB 0.505 42.627 42.059 0.104 0.000 1.106 37 L HN 0.608 nan 8.230 nan 0.000 0.467 38 K N 3.454 123.901 120.400 0.079 0.000 2.322 38 K HA 0.313 4.633 4.320 0.000 0.000 0.283 38 K C -0.488 176.198 176.600 0.144 0.000 1.042 38 K CA -0.358 55.983 56.287 0.091 0.000 0.958 38 K CB 0.702 33.238 32.500 0.061 0.000 0.984 38 K HN 0.493 nan 8.250 nan 0.000 0.473 39 M N 3.472 123.158 119.600 0.143 0.000 2.288 39 M HA 0.169 4.649 4.480 0.000 0.000 0.334 39 M C -0.075 176.301 176.300 0.127 0.000 1.150 39 M CA -0.068 55.317 55.300 0.142 0.000 1.118 39 M CB 1.364 34.032 32.600 0.112 0.000 1.501 39 M HN 0.671 nan 8.290 nan 0.000 0.462 40 E N 1.062 121.328 120.200 0.110 0.000 2.393 40 E HA 0.289 4.639 4.350 0.000 0.000 0.273 40 E C -1.635 175.037 176.600 0.119 0.000 0.918 40 E CA -0.984 55.495 56.400 0.131 0.000 0.773 40 E CB 1.589 31.378 29.700 0.149 0.000 1.275 40 E HN 0.748 nan 8.360 nan 0.000 0.451 41 W N 3.000 124.294 121.300 -0.010 0.000 2.190 41 W HA 0.164 4.824 4.660 0.000 0.000 0.330 41 W C -1.485 175.070 176.519 0.060 0.000 1.299 41 W CA -0.140 57.191 57.345 -0.023 0.000 1.215 41 W CB 0.911 30.347 29.460 -0.041 0.000 1.147 41 W HN 0.599 nan 8.180 nan 0.000 0.563 42 Y N 9.184 129.066 120.300 -0.697 0.000 2.447 42 Y HA 0.285 4.835 4.550 0.000 0.000 0.325 42 Y C -1.839 173.741 175.900 -0.533 0.000 0.976 42 Y CA -3.373 54.449 58.100 -0.464 0.000 1.280 42 Y CB 0.880 39.082 38.460 -0.431 0.000 1.104 42 Y HN 0.192 nan 8.280 nan 0.000 0.486 43 P HA -0.209 nan 4.420 nan 0.000 0.216 43 P C 1.014 178.066 177.300 -0.414 0.000 1.154 43 P CA 1.989 64.981 63.100 -0.181 0.000 0.865 43 P CB 0.600 32.303 31.700 0.005 0.000 0.789 44 E N -0.719 119.034 120.200 -0.745 0.000 2.085 44 E HA -0.152 4.198 4.350 0.000 0.000 0.194 44 E C 2.126 178.313 176.600 -0.688 0.000 0.994 44 E CA 1.609 57.566 56.400 -0.739 0.000 0.801 44 E CB -1.053 28.093 29.700 -0.924 0.000 0.743 44 E HN 0.167 nan 8.360 nan 0.000 0.453 45 A N 0.660 122.922 122.820 -0.929 0.000 1.929 45 A HA 0.010 4.330 4.320 0.000 0.000 0.216 45 A C 2.332 179.667 177.584 -0.416 0.000 1.176 45 A CA 1.568 53.289 52.037 -0.527 0.000 0.628 45 A CB -0.714 18.049 19.000 -0.395 0.000 0.816 45 A HN 0.282 nan 8.150 nan 0.000 0.444 46 A N -0.357 122.166 122.820 -0.494 0.000 1.877 46 A HA -0.092 4.228 4.320 0.000 0.000 0.216 46 A C 2.439 179.955 177.584 -0.114 0.000 1.186 46 A CA 2.136 53.996 52.037 -0.294 0.000 0.620 46 A CB -0.884 18.043 19.000 -0.122 0.000 0.822 46 A HN 0.443 nan 8.150 nan 0.000 0.443 47 S N -0.264 115.359 115.700 -0.128 0.000 2.383 47 S HA -0.147 4.323 4.470 0.000 0.000 0.227 47 S C 1.964 176.537 174.600 -0.046 0.000 1.026 47 S CA 1.083 59.246 58.200 -0.062 0.000 0.981 47 S CB -0.493 62.662 63.200 -0.075 0.000 0.818 47 S HN 0.738 nan 8.310 nan 0.000 0.472 48 N N 1.116 119.759 118.700 -0.095 0.000 2.142 48 N HA -0.082 4.658 4.740 0.000 0.000 0.186 48 N C 1.887 177.412 175.510 0.026 0.000 1.023 48 N CA 1.032 54.055 53.050 -0.045 0.000 0.852 48 N CB -0.172 38.254 38.487 -0.102 0.000 0.998 48 N HN 0.391 nan 8.380 nan 0.000 0.424 49 A N 1.305 124.118 122.820 -0.013 0.000 1.902 49 A HA -0.147 4.173 4.320 0.000 0.000 0.217 49 A C 1.944 179.589 177.584 0.102 0.000 1.181 49 A CA 1.255 53.323 52.037 0.052 0.000 0.623 49 A CB -0.468 18.525 19.000 -0.011 0.000 0.818 49 A HN 0.426 nan 8.150 nan 0.000 0.443 50 E N -0.442 119.802 120.200 0.074 0.000 2.051 50 E HA -0.198 4.152 4.350 0.000 0.000 0.192 50 E C 2.346 179.005 176.600 0.098 0.000 0.991 50 E CA 1.123 57.577 56.400 0.089 0.000 0.799 50 E CB -0.213 29.531 29.700 0.074 0.000 0.748 50 E HN 0.525 nan 8.360 nan 0.000 0.449 51 R N 0.212 120.775 120.500 0.105 0.000 2.083 51 R HA -0.150 4.190 4.340 0.000 0.000 0.237 51 R C 2.240 178.654 176.300 0.191 0.000 1.137 51 R CA 1.514 57.689 56.100 0.126 0.000 0.951 51 R CB -0.392 29.981 30.300 0.122 0.000 0.851 51 R HN 0.444 nan 8.270 nan 0.000 0.434 52 W N 1.028 122.348 121.300 0.034 0.000 2.381 52 W HA -0.147 4.513 4.660 0.000 0.000 0.301 52 W C 2.003 178.591 176.519 0.115 0.000 1.205 52 W CA 1.254 58.642 57.345 0.071 0.000 1.285 52 W CB -0.095 29.398 29.460 0.055 0.000 1.133 52 W HN 0.150 nan 8.180 nan 0.000 0.521 53 A N 1.100 123.927 122.820 0.012 0.000 1.933 53 A HA -0.260 4.060 4.320 0.000 0.000 0.218 53 A C 1.542 179.144 177.584 0.029 0.000 1.175 53 A CA 1.860 53.828 52.037 -0.116 0.000 0.628 53 A CB -1.120 17.819 19.000 -0.102 0.000 0.814 53 A HN 0.350 nan 8.150 nan 0.000 0.444 54 N N -0.098 118.615 118.700 0.021 0.000 2.571 54 N HA -0.076 4.664 4.740 0.000 0.000 0.189 54 N C 1.548 177.028 175.510 -0.049 0.000 1.154 54 N CA 1.494 54.554 53.050 0.016 0.000 0.907 54 N CB -0.405 38.108 38.487 0.043 0.000 0.977 54 N HN 0.749 nan 8.380 nan 0.000 0.449 55 T N -3.588 110.882 114.554 -0.139 0.000 3.067 55 T HA 0.007 4.357 4.350 0.000 0.000 0.257 55 T C 1.127 175.677 174.700 -0.250 0.000 1.105 55 T CA 0.039 62.006 62.100 -0.222 0.000 1.104 55 T CB -0.502 68.120 68.868 -0.411 0.000 0.925 55 T HN 0.211 nan 8.240 nan 0.000 0.498 56 c N 2.598 121.081 118.600 -0.195 0.000 4.365 56 c HA -0.178 4.392 4.570 0.000 0.000 0.299 56 c C 2.181 176.041 174.090 -0.384 0.000 1.409 56 c CA 0.564 56.758 56.329 -0.224 0.000 2.007 56 c CB -3.254 39.132 42.510 -0.206 0.000 1.264 56 c HN 0.894 nan 8.230 nan 0.000 0.777 57 S N -0.976 114.425 115.700 -0.497 0.000 2.453 57 S HA 0.082 4.552 4.470 0.000 0.000 0.231 57 S C 0.916 175.247 174.600 -0.449 0.000 1.005 57 S CA 1.045 58.980 58.200 -0.441 0.000 0.949 57 S CB -0.128 62.737 63.200 -0.558 0.000 0.774 57 S HN 1.011 nan 8.310 nan 0.000 0.510 58 L N 1.287 121.945 121.223 -0.942 0.000 3.717 58 L HA -0.094 4.246 4.340 0.000 0.000 0.414 58 L C -0.097 176.529 176.870 -0.407 0.000 1.228 58 L CA 0.759 54.970 54.840 -1.049 0.000 0.918 58 L CB -2.772 38.940 42.059 -0.579 0.000 1.865 58 L HN 0.616 nan 8.230 nan 0.000 0.922 59 N N -1.895 116.774 118.700 -0.052 0.000 3.179 59 N HA 0.291 5.032 4.740 0.000 0.000 0.250 59 N C -0.625 175.195 175.510 0.516 0.000 1.507 59 N CA -0.685 52.485 53.050 0.200 0.000 0.883 59 N CB 1.037 39.633 38.487 0.182 0.000 1.435 59 N HN 0.123 nan 8.380 nan 0.000 0.532 60 H N 0.231 119.552 119.070 0.418 0.000 2.732 60 H HA 0.168 4.725 4.556 0.000 0.000 0.351 60 H C 0.301 175.681 175.328 0.087 0.000 1.090 60 H CA 0.302 56.524 56.048 0.291 0.000 1.431 60 H CB 0.594 30.431 29.762 0.125 0.000 1.447 60 H HN 0.507 nan 8.280 nan 0.000 0.582 61 S N 4.590 120.077 115.700 -0.354 0.000 2.592 61 S HA 0.270 4.740 4.470 0.000 0.000 0.271 61 S C -2.385 171.918 174.600 -0.495 0.000 1.326 61 S CA -1.358 56.113 58.200 -1.214 0.000 1.024 61 S CB 1.175 63.227 63.200 -1.914 0.000 0.921 61 S HN 0.446 nan 8.310 nan 0.000 0.527 62 P HA 0.223 nan 4.420 nan 0.000 0.272 62 P C -0.039 177.139 177.300 -0.202 0.000 1.223 62 P CA -0.270 62.708 63.100 -0.203 0.000 0.784 62 P CB 0.549 32.170 31.700 -0.131 0.000 0.923 63 D N 1.485 121.800 120.400 -0.143 0.000 2.133 63 D HA -0.181 4.459 4.640 0.000 0.000 0.195 63 D C 1.531 177.761 176.300 -0.116 0.000 0.997 63 D CA 1.470 55.392 54.000 -0.130 0.000 0.840 63 D CB -0.591 40.148 40.800 -0.100 0.000 0.947 63 D HN 0.540 nan 8.370 nan 0.000 0.452 64 N N 0.870 119.512 118.700 -0.095 0.000 2.585 64 N HA -0.151 4.589 4.740 0.000 0.000 0.188 64 N C 1.483 176.943 175.510 -0.083 0.000 1.102 64 N CA 0.329 53.335 53.050 -0.074 0.000 0.920 64 N CB -0.494 37.963 38.487 -0.049 0.000 0.963 64 N HN 0.291 nan 8.380 nan 0.000 0.447 65 L N -0.562 120.586 121.223 -0.125 0.000 2.640 65 L HA 0.254 4.594 4.340 0.000 0.000 0.230 65 L C 0.823 177.612 176.870 -0.135 0.000 1.123 65 L CA 0.005 54.768 54.840 -0.128 0.000 0.900 65 L CB 0.229 42.169 42.059 -0.199 0.000 1.146 65 L HN 0.050 nan 8.230 nan 0.000 0.484 66 R N -0.402 120.017 120.500 -0.135 0.000 2.748 66 R HA 0.262 4.602 4.340 0.000 0.000 0.395 66 R C -0.648 175.591 176.300 -0.101 0.000 1.128 66 R CA -0.139 55.885 56.100 -0.126 0.000 1.042 66 R CB 1.198 31.411 30.300 -0.145 0.000 1.392 66 R HN -0.066 nan 8.270 nan 0.000 0.582 67 V N 3.238 123.102 119.914 -0.083 0.000 2.288 67 V HA 0.248 4.368 4.120 0.000 0.000 0.266 67 V C -0.270 175.793 176.094 -0.052 0.000 1.048 67 V CA -0.452 61.806 62.300 -0.070 0.000 0.842 67 V CB 1.212 33.001 31.823 -0.058 0.000 1.064 67 V HN 0.200 nan 8.190 nan 0.000 0.472 68 L N 4.020 125.219 121.223 -0.041 0.000 2.296 68 L HA 0.517 4.857 4.340 0.000 0.000 0.286 68 L C 0.952 177.842 176.870 0.032 0.000 1.023 68 L CA -0.158 54.676 54.840 -0.010 0.000 0.812 68 L CB 0.614 42.673 42.059 0.001 0.000 1.223 68 L HN 0.741 nan 8.230 nan 0.000 0.421 69 E N 2.514 122.733 120.200 0.031 0.000 2.360 69 E HA -0.272 4.078 4.350 0.000 0.000 0.238 69 E C 1.088 177.704 176.600 0.027 0.000 1.186 69 E CA 0.575 57.003 56.400 0.047 0.000 0.719 69 E CB -1.084 28.678 29.700 0.103 0.000 1.236 69 E HN 1.150 nan 8.360 nan 0.000 0.386 70 G N -0.520 108.282 108.800 0.003 0.000 2.162 70 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 70 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 70 G C 0.263 175.142 174.900 -0.035 0.000 0.976 70 G CA 0.545 45.640 45.100 -0.008 0.000 0.655 70 G HN 0.418 nan 8.290 nan 0.000 0.533 71 I N 0.250 120.782 120.570 -0.063 0.000 2.433 71 I HA 0.388 4.558 4.170 0.000 0.000 0.292 71 I C 0.318 176.344 176.117 -0.153 0.000 1.001 71 I CA -1.103 60.105 61.300 -0.152 0.000 1.119 71 I CB 1.846 39.702 38.000 -0.240 0.000 1.289 71 I HN 0.048 nan 8.210 nan 0.000 0.438 72 Q N 5.099 124.792 119.800 -0.178 0.000 2.296 72 Q HA 0.248 4.588 4.340 0.000 0.000 0.263 72 Q C -1.230 174.662 176.000 -0.180 0.000 1.026 72 Q CA 0.061 55.772 55.803 -0.153 0.000 0.912 72 Q CB 0.670 29.327 28.738 -0.135 0.000 1.198 72 Q HN 0.687 nan 8.270 nan 0.000 0.407 73 c N 3.209 121.721 118.600 -0.146 0.000 2.399 73 c HA 0.959 5.529 4.570 0.000 0.000 0.348 73 c C 0.901 174.915 174.090 -0.127 0.000 1.183 73 c CA -0.379 55.868 56.329 -0.136 0.000 2.023 73 c CB 1.091 43.542 42.510 -0.098 0.000 2.361 73 c HN 0.997 nan 8.230 nan 0.000 0.521 74 G N 0.353 109.091 108.800 -0.103 0.000 2.642 74 G HA2 0.782 4.742 3.960 0.000 0.000 0.291 74 G HA3 0.782 4.742 3.960 0.000 0.000 0.291 74 G C -1.150 173.759 174.900 0.016 0.000 1.345 74 G CA -0.347 44.691 45.100 -0.104 0.000 1.043 74 G HN 0.896 nan 8.290 nan 0.000 0.528 75 E N -2.090 118.133 120.200 0.038 0.000 2.388 75 E HA 0.577 4.927 4.350 0.000 0.000 0.281 75 E C -1.622 175.102 176.600 0.207 0.000 1.046 75 E CA -0.882 55.617 56.400 0.163 0.000 0.825 75 E CB 1.338 31.108 29.700 0.117 0.000 1.243 75 E HN 0.318 nan 8.360 nan 0.000 0.438 76 S N 1.086 116.912 115.700 0.210 0.000 2.526 76 S HA 0.746 5.216 4.470 0.000 0.000 0.293 76 S C -0.469 174.293 174.600 0.269 0.000 1.092 76 S CA -0.788 57.466 58.200 0.090 0.000 0.980 76 S CB 0.806 63.598 63.200 -0.681 0.000 1.048 76 S HN 0.573 nan 8.310 nan 0.000 0.483 77 I N -0.205 120.649 120.570 0.473 0.000 3.042 77 I HA 0.813 4.983 4.170 0.000 0.000 0.310 77 I C -1.776 174.873 176.117 0.887 0.000 1.117 77 I CA -1.056 60.631 61.300 0.645 0.000 1.003 77 I CB 2.050 40.285 38.000 0.393 0.000 1.228 77 I HN 0.654 nan 8.210 nan 0.000 0.443 78 Y N 2.603 123.308 120.300 0.675 0.000 2.552 78 Y HA 0.699 5.249 4.550 0.000 0.000 0.337 78 Y C -1.487 174.729 175.900 0.526 0.000 1.094 78 Y CA -0.782 57.599 58.100 0.469 0.000 1.028 78 Y CB 2.423 40.948 38.460 0.109 0.000 1.321 78 Y HN 0.626 nan 8.280 nan 0.000 0.456 79 M N 4.040 123.727 119.600 0.144 0.000 2.530 79 M HA 0.685 5.165 4.480 0.000 0.000 0.307 79 M C -1.130 175.414 176.300 0.406 0.000 1.161 79 M CA -0.683 54.849 55.300 0.386 0.000 0.903 79 M CB 2.469 35.249 32.600 0.299 0.000 1.711 79 M HN 0.677 nan 8.290 nan 0.000 0.451 80 S N -0.580 115.347 115.700 0.378 0.000 2.556 80 S HA 0.442 4.912 4.470 0.000 0.000 0.271 80 S C 0.329 174.750 174.600 -0.298 0.000 1.135 80 S CA -0.386 57.831 58.200 0.029 0.000 0.858 80 S CB 1.567 64.887 63.200 0.200 0.000 1.114 80 S HN 0.786 nan 8.310 nan 0.000 0.468 81 S N 0.885 116.051 115.700 -0.890 0.000 2.436 81 S HA 0.020 4.490 4.470 0.000 0.000 0.228 81 S C 0.501 175.032 174.600 -0.115 0.000 1.014 81 S CA 0.581 58.341 58.200 -0.734 0.000 0.950 81 S CB -1.097 61.392 63.200 -1.185 0.000 0.784 81 S HN 0.992 nan 8.310 nan 0.000 0.504 82 N N -0.186 118.431 118.700 -0.138 0.000 2.453 82 N HA 0.644 5.384 4.740 0.000 0.000 0.290 82 N C -1.020 174.173 175.510 -0.528 0.000 1.250 82 N CA -0.920 51.998 53.050 -0.220 0.000 0.815 82 N CB 1.537 39.908 38.487 -0.192 0.000 1.381 82 N HN 0.126 nan 8.380 nan 0.000 0.510 83 A N 1.089 123.376 122.820 -0.888 0.000 2.444 83 A HA 0.272 4.592 4.320 0.000 0.000 0.273 83 A C -0.084 177.328 177.584 -0.286 0.000 1.136 83 A CA -0.383 51.199 52.037 -0.758 0.000 0.799 83 A CB -0.099 18.523 19.000 -0.630 0.000 1.081 83 A HN 0.538 nan 8.150 nan 0.000 0.509 84 R N 1.665 122.084 120.500 -0.135 0.000 2.732 84 R HA 0.516 4.856 4.340 0.000 0.000 0.278 84 R C 0.333 176.515 176.300 -0.196 0.000 0.976 84 R CA -0.314 55.675 56.100 -0.186 0.000 0.963 84 R CB 1.166 31.287 30.300 -0.298 0.000 1.150 84 R HN 0.812 nan 8.270 nan 0.000 0.478 85 T N -2.609 111.838 114.554 -0.180 0.000 2.868 85 T HA 0.096 4.446 4.350 0.000 0.000 0.292 85 T C 1.032 175.611 174.700 -0.202 0.000 1.028 85 T CA -0.518 61.514 62.100 -0.113 0.000 1.059 85 T CB 0.651 69.501 68.868 -0.031 0.000 0.991 85 T HN 0.615 nan 8.240 nan 0.000 0.531 86 W N 1.105 122.373 121.300 -0.054 0.000 2.374 86 W HA -0.033 4.627 4.660 -0.000 0.000 0.288 86 W C 2.878 179.303 176.519 -0.158 0.000 1.218 86 W CA 1.194 58.482 57.345 -0.096 0.000 1.245 86 W CB -0.786 28.692 29.460 0.031 0.000 1.126 86 W HN 0.738 nan 8.180 nan 0.000 0.545 87 T N 0.017 114.636 114.554 0.109 0.000 2.746 87 T HA -0.207 4.143 4.350 0.000 0.000 0.267 87 T C 1.390 176.095 174.700 0.009 0.000 1.039 87 T CA 1.694 63.822 62.100 0.047 0.000 1.142 87 T CB -0.240 68.685 68.868 0.095 0.000 0.866 87 T HN 0.246 nan 8.240 nan 0.000 0.444 88 E N 0.438 120.596 120.200 -0.070 0.000 2.031 88 E HA -0.098 4.252 4.350 0.000 0.000 0.193 88 E C 2.251 178.647 176.600 -0.340 0.000 0.994 88 E CA 0.924 57.239 56.400 -0.143 0.000 0.800 88 E CB -0.138 29.433 29.700 -0.216 0.000 0.752 88 E HN 0.326 nan 8.360 nan 0.000 0.447 89 I N 1.150 121.361 120.570 -0.598 0.000 2.179 89 I HA -0.262 3.908 4.170 0.000 0.000 0.242 89 I C 2.457 178.019 176.117 -0.925 0.000 1.088 89 I CA 1.386 62.061 61.300 -1.042 0.000 1.357 89 I CB -0.917 36.249 38.000 -1.389 0.000 1.051 89 I HN 0.169 nan 8.210 nan 0.000 0.409 90 I N -0.152 120.130 120.570 -0.481 0.000 2.286 90 I HA -0.309 3.861 4.170 0.000 0.000 0.248 90 I C 2.621 178.698 176.117 -0.067 0.000 1.115 90 I CA 1.125 62.325 61.300 -0.166 0.000 1.392 90 I CB -0.568 37.394 38.000 -0.064 0.000 1.065 90 I HN 0.285 nan 8.210 nan 0.000 0.418 91 H N 0.548 119.584 119.070 -0.056 0.000 2.395 91 H HA -0.011 4.545 4.556 0.000 0.000 0.299 91 H C 2.375 177.752 175.328 0.081 0.000 1.070 91 H CA 1.202 57.285 56.048 0.060 0.000 1.356 91 H CB -0.065 29.701 29.762 0.008 0.000 1.401 91 H HN 0.328 nan 8.280 nan 0.000 0.524 92 L N -0.854 120.355 121.223 -0.022 0.000 2.141 92 L HA -0.196 4.144 4.340 0.000 0.000 0.209 92 L C 2.408 179.365 176.870 0.145 0.000 1.094 92 L CA 0.611 55.410 54.840 -0.068 0.000 0.763 92 L CB -0.269 41.512 42.059 -0.462 0.000 0.908 92 L HN 0.302 nan 8.230 nan 0.000 0.437 93 W N -0.380 120.977 121.300 0.096 0.000 2.441 93 W HA -0.119 4.541 4.660 0.000 0.000 0.302 93 W C 2.693 179.404 176.519 0.319 0.000 1.191 93 W CA 1.172 58.643 57.345 0.209 0.000 1.327 93 W CB -1.035 28.573 29.460 0.248 0.000 1.128 93 W HN 0.267 nan 8.180 nan 0.000 0.522 94 H N 0.528 119.889 119.070 0.486 0.000 2.421 94 H HA -0.125 4.431 4.556 0.000 0.000 0.298 94 H C 1.547 177.188 175.328 0.522 0.000 1.087 94 H CA 2.118 58.467 56.048 0.502 0.000 1.330 94 H CB -0.293 29.692 29.762 0.372 0.000 1.388 94 H HN -0.193 nan 8.280 nan 0.000 0.526 95 D N 0.621 121.271 120.400 0.416 0.000 2.315 95 D HA -0.157 4.483 4.640 0.000 0.000 0.211 95 D C 1.505 177.798 176.300 -0.011 0.000 0.977 95 D CA 1.056 55.199 54.000 0.239 0.000 0.894 95 D CB -0.210 40.695 40.800 0.175 0.000 0.910 95 D HN 0.660 nan 8.370 nan 0.000 0.490 96 E N -0.479 119.778 120.200 0.094 0.000 2.401 96 E HA -0.183 4.167 4.350 0.000 0.000 0.199 96 E C 1.697 178.195 176.600 -0.170 0.000 1.023 96 E CA 0.237 56.660 56.400 0.038 0.000 0.859 96 E CB -0.256 29.574 29.700 0.216 0.000 0.780 96 E HN 0.634 nan 8.360 nan 0.000 0.523 97 Y N 0.605 120.602 120.300 -0.506 0.000 2.403 97 Y HA -0.096 4.454 4.550 -0.000 0.000 0.291 97 Y C 1.514 177.264 175.900 -0.250 0.000 1.143 97 Y CA 0.773 58.367 58.100 -0.842 0.000 1.257 97 Y CB -0.227 37.514 38.460 -1.200 0.000 0.984 97 Y HN -0.184 nan 8.280 nan 0.000 0.550 98 K N 0.714 120.521 120.400 -0.988 0.000 2.283 98 K HA -0.089 4.231 4.320 0.000 0.000 0.202 98 K C 0.393 176.855 176.600 -0.230 0.000 1.048 98 K CA 1.491 57.377 56.287 -0.668 0.000 0.948 98 K CB -0.289 31.846 32.500 -0.609 0.000 0.742 98 K HN 0.566 nan 8.250 nan 0.000 0.458 99 N N -0.228 118.398 118.700 -0.124 0.000 2.328 99 N HA 0.105 4.845 4.740 0.000 0.000 0.247 99 N C -1.263 174.316 175.510 0.116 0.000 1.165 99 N CA -0.346 52.703 53.050 -0.001 0.000 0.873 99 N CB 0.415 38.914 38.487 0.021 0.000 1.125 99 N HN -0.032 nan 8.380 nan 0.000 0.513 100 F N 0.908 120.819 119.950 -0.065 0.000 2.556 100 F HA 0.498 5.026 4.527 0.000 0.000 0.314 100 F C -1.252 174.578 175.800 0.049 0.000 1.106 100 F CA -0.846 57.159 58.000 0.010 0.000 0.911 100 F CB 1.321 40.341 39.000 0.034 0.000 1.190 100 F HN -0.332 nan 8.300 nan 0.000 0.448 101 V N 6.712 126.223 119.914 -0.672 0.000 2.407 101 V HA 0.178 4.298 4.120 0.000 0.000 0.291 101 V C -0.895 174.772 176.094 -0.713 0.000 1.018 101 V CA -0.947 61.095 62.300 -0.430 0.000 0.842 101 V CB 1.208 32.899 31.823 -0.221 0.000 0.996 101 V HN 0.701 nan 8.190 nan 0.000 0.426 102 Y N 4.187 124.242 120.300 -0.408 0.000 2.717 102 Y HA 0.374 4.924 4.550 -0.000 0.000 0.330 102 Y C 1.370 177.149 175.900 -0.202 0.000 1.217 102 Y CA 1.739 59.703 58.100 -0.227 0.000 1.506 102 Y CB 0.654 39.139 38.460 0.041 0.000 1.268 102 Y HN 0.983 nan 8.280 nan 0.000 0.561 103 G N 2.819 111.252 108.800 -0.612 0.000 2.225 103 G HA2 -0.285 3.675 3.960 0.000 0.000 0.254 103 G HA3 -0.285 3.675 3.960 0.000 0.000 0.254 103 G C 0.397 175.160 174.900 -0.228 0.000 0.988 103 G CA 0.475 45.382 45.100 -0.322 0.000 0.625 103 G HN 0.744 nan 8.290 nan 0.000 0.527 104 V N -0.695 119.044 119.914 -0.292 0.000 3.029 104 V HA 0.680 4.800 4.120 0.000 0.000 0.230 104 V C 1.906 177.858 176.094 -0.237 0.000 1.254 104 V CA 1.978 64.147 62.300 -0.217 0.000 1.276 104 V CB 0.100 31.813 31.823 -0.183 0.000 1.080 104 V HN 2.116 nan 8.190 nan 0.000 0.495 105 G N 0.255 108.793 108.800 -0.436 0.000 2.408 105 G HA2 0.197 4.157 3.960 0.000 0.000 0.204 105 G HA3 0.197 4.157 3.960 0.000 0.000 0.204 105 G C 0.056 174.859 174.900 -0.161 0.000 1.186 105 G CA -0.067 44.872 45.100 -0.268 0.000 1.139 105 G HN 1.267 nan 8.290 nan 0.000 0.563 106 A N -0.351 122.502 122.820 0.054 0.000 2.546 106 A HA 0.601 4.921 4.320 0.000 0.000 0.243 106 A C 0.753 178.341 177.584 0.006 0.000 1.063 106 A CA 1.745 53.832 52.037 0.083 0.000 0.757 106 A CB 0.301 19.354 19.000 0.088 0.000 0.991 106 A HN 2.260 nan 8.150 nan 0.000 0.503 107 S N 4.356 120.064 115.700 0.013 0.000 2.737 107 S HA 0.575 5.045 4.470 0.000 0.000 0.269 107 S C -2.765 171.836 174.600 0.003 0.000 1.150 107 S CA -1.117 57.077 58.200 -0.010 0.000 1.077 107 S CB 1.172 64.348 63.200 -0.040 0.000 1.075 107 S HN 0.646 nan 8.310 nan 0.000 0.476 108 P HA 0.366 nan 4.420 nan 0.000 0.274 108 P C -2.815 174.493 177.300 0.014 0.000 1.246 108 P CA -1.502 61.601 63.100 0.005 0.000 0.795 108 P CB -0.360 31.344 31.700 0.005 0.000 1.006 109 P HA -0.021 nan 4.420 nan 0.000 0.267 109 P C 0.907 178.219 177.300 0.021 0.000 1.200 109 P CA 1.118 64.226 63.100 0.013 0.000 0.772 109 P CB -0.022 31.680 31.700 0.004 0.000 0.855 110 G N 1.449 110.266 108.800 0.029 0.000 2.254 110 G HA2 -0.219 3.741 3.960 0.000 0.000 0.225 110 G HA3 -0.219 3.741 3.960 0.000 0.000 0.225 110 G C 0.304 175.233 174.900 0.048 0.000 1.003 110 G CA 0.016 45.135 45.100 0.032 0.000 0.622 110 G HN 0.621 nan 8.290 nan 0.000 0.507 111 S N 0.446 116.180 115.700 0.056 0.000 2.549 111 S HA 0.433 4.903 4.470 0.000 0.000 0.286 111 S C 0.668 175.328 174.600 0.100 0.000 1.314 111 S CA -0.054 58.191 58.200 0.076 0.000 1.062 111 S CB 1.887 65.131 63.200 0.075 0.000 0.865 111 S HN 0.747 nan 8.310 nan 0.000 0.498 112 V N 3.664 123.650 119.914 0.120 0.000 2.488 112 V HA 0.293 4.413 4.120 0.000 0.000 0.277 112 V C 1.260 177.457 176.094 0.171 0.000 1.046 112 V CA 0.169 62.553 62.300 0.141 0.000 0.986 112 V CB 0.809 32.748 31.823 0.193 0.000 0.989 112 V HN 1.153 nan 8.190 nan 0.000 0.475 113 T N -0.245 114.394 114.554 0.142 0.000 3.087 113 T HA 0.137 4.487 4.350 0.000 0.000 0.283 113 T C 1.651 176.387 174.700 0.060 0.000 0.956 113 T CA 0.463 62.660 62.100 0.162 0.000 0.894 113 T CB 0.435 69.453 68.868 0.249 0.000 1.160 113 T HN 0.644 nan 8.240 nan 0.000 0.532 114 G N 1.426 110.183 108.800 -0.071 0.000 2.450 114 G HA2 -0.196 3.764 3.960 0.000 0.000 0.220 114 G HA3 -0.196 3.764 3.960 0.000 0.000 0.220 114 G C 1.171 175.875 174.900 -0.326 0.000 1.130 114 G CA 1.028 45.979 45.100 -0.248 0.000 0.760 114 G HN 0.683 nan 8.290 nan 0.000 0.557 115 H N -2.158 116.910 119.070 -0.003 0.000 2.428 115 H HA 0.024 4.580 4.556 0.000 0.000 0.296 115 H C 2.048 177.399 175.328 0.039 0.000 1.062 115 H CA 1.202 57.211 56.048 -0.065 0.000 1.350 115 H CB -0.160 29.608 29.762 0.010 0.000 1.403 115 H HN 0.433 nan 8.280 nan 0.000 0.533 116 Y N 1.883 122.239 120.300 0.094 0.000 2.184 116 Y HA -0.214 4.336 4.550 -0.000 0.000 0.290 116 Y C 2.589 178.470 175.900 -0.031 0.000 1.129 116 Y CA 1.710 59.836 58.100 0.043 0.000 1.144 116 Y CB -0.685 37.744 38.460 -0.051 0.000 0.995 116 Y HN 0.244 nan 8.280 nan 0.000 0.513 117 T N -1.688 112.651 114.554 -0.359 0.000 2.881 117 T HA -0.208 4.142 4.350 0.000 0.000 0.270 117 T C 1.712 176.339 174.700 -0.122 0.000 1.068 117 T CA 1.458 63.345 62.100 -0.356 0.000 1.131 117 T CB -0.426 68.351 68.868 -0.152 0.000 0.871 117 T HN 0.389 nan 8.240 nan 0.000 0.479 118 Q N 1.213 120.874 119.800 -0.233 0.000 2.123 118 Q HA 0.152 4.492 4.340 0.000 0.000 0.199 118 Q C 2.071 177.870 176.000 -0.335 0.000 0.966 118 Q CA 1.219 56.801 55.803 -0.368 0.000 0.845 118 Q CB -0.703 27.656 28.738 -0.631 0.000 0.907 118 Q HN 0.690 nan 8.270 nan 0.000 0.439 119 I N 0.096 120.545 120.570 -0.201 0.000 2.286 119 I HA -0.174 3.996 4.170 0.000 0.000 0.248 119 I C 1.434 177.594 176.117 0.072 0.000 1.115 119 I CA 1.254 62.583 61.300 0.047 0.000 1.392 119 I CB -0.052 38.056 38.000 0.179 0.000 1.065 119 I HN 0.203 nan 8.210 nan 0.000 0.418 120 V N -3.457 116.425 119.914 -0.053 0.000 3.099 120 V HA 0.137 4.257 4.120 0.000 0.000 0.356 120 V C 0.247 176.447 176.094 0.177 0.000 1.364 120 V CA -0.776 61.541 62.300 0.029 0.000 1.229 120 V CB -0.670 31.116 31.823 -0.063 0.000 1.227 120 V HN 0.304 nan 8.190 nan 0.000 0.493 121 W N 2.573 123.860 121.300 -0.022 0.000 2.419 121 W HA 0.210 4.870 4.660 0.000 0.000 0.312 121 W C 1.392 177.957 176.519 0.078 0.000 1.323 121 W CA -0.295 57.068 57.345 0.029 0.000 1.293 121 W CB 0.865 30.262 29.460 -0.104 0.000 1.324 121 W HN 0.727 nan 8.180 nan 0.000 0.512 122 Y N 2.865 123.025 120.300 -0.234 0.000 2.193 122 Y HA -0.324 4.226 4.550 0.000 0.000 0.285 122 Y C 2.093 178.014 175.900 0.036 0.000 1.166 122 Y CA 2.305 60.356 58.100 -0.082 0.000 1.181 122 Y CB -0.742 37.654 38.460 -0.106 0.000 0.976 122 Y HN 0.514 nan 8.280 nan 0.000 0.520 123 Q N 0.710 119.900 119.800 -1.017 0.000 2.297 123 Q HA -0.009 4.331 4.340 0.000 0.000 0.204 123 Q C 0.003 176.045 176.000 0.071 0.000 0.962 123 Q CA 0.915 56.414 55.803 -0.507 0.000 0.879 123 Q CB 0.013 28.489 28.738 -0.438 0.000 0.947 123 Q HN 0.495 nan 8.270 nan 0.000 0.462 124 T N 1.189 115.849 114.554 0.177 0.000 2.779 124 T HA 0.056 4.406 4.350 0.000 0.000 0.296 124 T C -0.146 174.659 174.700 0.175 0.000 0.938 124 T CA -0.121 62.065 62.100 0.143 0.000 1.119 124 T CB 0.338 69.289 68.868 0.138 0.000 0.891 124 T HN 0.379 nan 8.240 nan 0.000 0.526 125 Y N 0.997 121.308 120.300 0.017 0.000 2.672 125 Y HA 0.548 5.098 4.550 0.000 0.000 0.252 125 Y C 0.172 176.045 175.900 -0.044 0.000 1.132 125 Y CA -1.055 57.047 58.100 0.003 0.000 1.228 125 Y CB 0.478 38.935 38.460 -0.004 0.000 1.310 125 Y HN 0.296 nan 8.280 nan 0.000 0.549 126 R N 1.542 121.750 120.500 -0.487 0.000 2.686 126 R HA 0.870 5.210 4.340 0.000 0.000 0.283 126 R C -1.446 174.669 176.300 -0.308 0.000 0.978 126 R CA -0.729 55.081 56.100 -0.485 0.000 0.897 126 R CB 2.177 31.933 30.300 -0.907 0.000 1.192 126 R HN 0.311 nan 8.270 nan 0.000 0.457 127 A N 0.988 123.608 122.820 -0.332 0.000 2.520 127 A HA 0.830 5.150 4.320 0.000 0.000 0.298 127 A C -1.157 175.945 177.584 -0.805 0.000 1.051 127 A CA -0.708 51.015 52.037 -0.524 0.000 0.690 127 A CB 2.216 20.861 19.000 -0.591 0.000 1.281 127 A HN 0.756 nan 8.150 nan 0.000 0.402 128 G N -0.165 108.108 108.800 -0.878 0.000 2.731 128 G HA2 0.584 4.544 3.960 0.000 0.000 0.298 128 G HA3 0.584 4.544 3.960 0.000 0.000 0.298 128 G C -0.872 173.601 174.900 -0.710 0.000 1.424 128 G CA -0.324 44.042 45.100 -1.224 0.000 1.029 128 G HN 1.159 nan 8.290 nan 0.000 0.518 129 c N 0.163 118.444 118.600 -0.530 0.000 3.213 129 c HA 1.052 5.622 4.570 0.000 0.000 0.319 129 c C 0.231 174.364 174.090 0.071 0.000 1.386 129 c CA -0.228 56.009 56.329 -0.153 0.000 1.494 129 c CB 1.398 43.701 42.510 -0.344 0.000 1.905 129 c HN 1.434 nan 8.230 nan 0.000 0.456 130 A N -0.110 122.873 122.820 0.272 0.000 2.599 130 A HA 0.792 5.112 4.320 0.000 0.000 0.294 130 A C -1.770 176.114 177.584 0.501 0.000 1.055 130 A CA -0.358 51.890 52.037 0.353 0.000 0.683 130 A CB 1.098 20.211 19.000 0.188 0.000 1.278 130 A HN 1.659 nan 8.150 nan 0.000 0.412 131 V N 1.248 121.398 119.914 0.393 0.000 2.823 131 V HA 0.906 5.026 4.120 0.000 0.000 0.312 131 V C -0.236 176.019 176.094 0.269 0.000 1.072 131 V CA 0.378 62.762 62.300 0.140 0.000 0.937 131 V CB 2.210 33.929 31.823 -0.175 0.000 1.013 131 V HN 1.962 nan 8.190 nan 0.000 0.430 132 S N 5.091 120.931 115.700 0.234 0.000 2.632 132 S HA 0.689 5.159 4.470 0.000 0.000 0.289 132 S C -1.322 173.318 174.600 0.066 0.000 1.115 132 S CA -0.621 57.759 58.200 0.300 0.000 0.889 132 S CB 1.804 65.106 63.200 0.169 0.000 1.116 132 S HN 1.143 nan 8.310 nan 0.000 0.486 133 Y N 0.518 120.566 120.300 -0.420 0.000 2.334 133 Y HA 0.605 5.155 4.550 0.000 0.000 0.336 133 Y C -1.190 174.442 175.900 -0.446 0.000 0.960 133 Y CA -1.579 56.048 58.100 -0.788 0.000 1.164 133 Y CB 0.749 38.476 38.460 -1.222 0.000 1.155 133 Y HN 0.915 nan 8.280 nan 0.000 0.478 134 c N 9.842 127.953 118.600 -0.814 0.000 2.409 134 c HA 0.282 4.852 4.570 0.000 0.000 0.297 134 c C -1.355 172.301 174.090 -0.723 0.000 1.083 134 c CA -1.223 54.721 56.329 -0.643 0.000 1.515 134 c CB 0.540 42.834 42.510 -0.360 0.000 1.869 134 c HN 0.728 nan 8.230 nan 0.000 0.413 135 P HA -0.128 nan 4.420 nan 0.000 0.223 135 P C 1.644 178.764 177.300 -0.300 0.000 1.144 135 P CA 1.335 64.094 63.100 -0.568 0.000 0.783 135 P CB 0.065 31.487 31.700 -0.462 0.000 0.771 136 S N -2.549 112.987 115.700 -0.273 0.000 2.469 136 S HA -0.045 4.425 4.470 0.000 0.000 0.238 136 S C 1.055 175.568 174.600 -0.145 0.000 0.998 136 S CA 0.543 58.634 58.200 -0.182 0.000 0.957 136 S CB -0.678 62.416 63.200 -0.177 0.000 0.764 136 S HN 0.141 nan 8.310 nan 0.000 0.514 137 S N -0.996 114.609 115.700 -0.157 0.000 2.570 137 S HA 0.743 5.213 4.470 0.000 0.000 0.286 137 S C 0.756 175.348 174.600 -0.013 0.000 1.099 137 S CA -0.262 57.894 58.200 -0.074 0.000 0.913 137 S CB 1.536 64.692 63.200 -0.073 0.000 1.085 137 S HN 0.338 nan 8.310 nan 0.000 0.480 138 A N 2.957 125.843 122.820 0.110 0.000 2.015 138 A HA 0.086 4.406 4.320 0.000 0.000 0.219 138 A C 0.923 178.669 177.584 0.270 0.000 1.163 138 A CA 0.439 52.595 52.037 0.198 0.000 0.646 138 A CB -0.294 18.901 19.000 0.325 0.000 0.806 138 A HN 0.841 nan 8.150 nan 0.000 0.448 139 W N 1.397 122.669 121.300 -0.047 0.000 1.738 139 W HA 0.239 4.899 4.660 0.000 0.000 0.399 139 W C 0.304 176.788 176.519 -0.058 0.000 0.744 139 W CA -0.397 56.946 57.345 -0.003 0.000 1.695 139 W CB 0.451 29.900 29.460 -0.018 0.000 1.820 139 W HN 0.378 nan 8.180 nan 0.000 0.262 140 S N 0.474 116.149 115.700 -0.042 0.000 2.423 140 S HA -0.160 4.310 4.470 0.000 0.000 0.231 140 S C 0.163 174.516 174.600 -0.412 0.000 1.014 140 S CA 0.963 58.971 58.200 -0.321 0.000 0.965 140 S CB -0.220 62.687 63.200 -0.489 0.000 0.785 140 S HN 0.259 nan 8.310 nan 0.000 0.495 141 Y N 0.983 121.322 120.300 0.065 0.000 2.452 141 Y HA 0.394 4.944 4.550 0.000 0.000 0.348 141 Y C -0.328 175.672 175.900 0.167 0.000 0.985 141 Y CA -0.976 57.162 58.100 0.063 0.000 1.214 141 Y CB 0.033 38.541 38.460 0.079 0.000 1.136 141 Y HN 0.144 nan 8.280 nan 0.000 0.523 142 F N 5.224 125.147 119.950 -0.044 0.000 2.361 142 F HA 0.439 4.966 4.527 0.000 0.000 0.364 142 F C -1.186 174.613 175.800 -0.001 0.000 1.117 142 F CA -1.092 56.935 58.000 0.045 0.000 1.071 142 F CB 0.394 39.389 39.000 -0.009 0.000 1.188 142 F HN 0.398 nan 8.300 nan 0.000 0.464 143 Y N 4.912 125.339 120.300 0.212 0.000 2.320 143 Y HA 0.549 5.099 4.550 0.000 0.000 0.334 143 Y C -0.473 175.534 175.900 0.178 0.000 1.055 143 Y CA -0.874 57.290 58.100 0.108 0.000 1.143 143 Y CB 1.739 40.160 38.460 -0.064 0.000 1.193 143 Y HN 0.195 nan 8.280 nan 0.000 0.477 144 V N 3.257 123.404 119.914 0.387 0.000 2.525 144 V HA 0.349 4.469 4.120 0.000 0.000 0.299 144 V C -0.891 175.448 176.094 0.408 0.000 1.034 144 V CA -0.872 61.608 62.300 0.301 0.000 0.863 144 V CB 1.588 33.429 31.823 0.031 0.000 0.999 144 V HN 0.863 nan 8.190 nan 0.000 0.423 145 c N 4.640 123.459 118.600 0.364 0.000 2.369 145 c HA 0.591 5.161 4.570 0.000 0.000 0.322 145 c C 0.019 173.992 174.090 -0.195 0.000 1.258 145 c CA -0.632 55.732 56.329 0.058 0.000 1.487 145 c CB 1.329 43.928 42.510 0.149 0.000 2.165 145 c HN 0.888 nan 8.230 nan 0.000 0.483 146 Q N 1.846 121.448 119.800 -0.331 0.000 2.274 146 Q HA 0.542 4.882 4.340 0.000 0.000 0.260 146 Q C -1.638 174.099 176.000 -0.438 0.000 0.974 146 Q CA -0.361 55.286 55.803 -0.260 0.000 0.876 146 Q CB 2.122 30.760 28.738 -0.167 0.000 1.297 146 Q HN 0.686 nan 8.270 nan 0.000 0.446 147 Y N 0.214 120.419 120.300 -0.158 0.000 2.364 147 Y HA 0.468 5.018 4.550 0.000 0.000 0.340 147 Y C -0.439 175.337 175.900 -0.206 0.000 0.975 147 Y CA -0.804 57.185 58.100 -0.185 0.000 1.089 147 Y CB 1.517 39.875 38.460 -0.169 0.000 1.192 147 Y HN 0.548 nan 8.280 nan 0.000 0.454 148 c N 5.095 123.628 118.600 -0.111 0.000 2.431 148 c HA 0.519 5.090 4.570 0.000 0.000 0.321 148 c C -2.345 171.535 174.090 -0.349 0.000 1.202 148 c CA -1.697 54.489 56.329 -0.239 0.000 1.398 148 c CB 1.855 44.207 42.510 -0.263 0.000 2.047 148 c HN 0.527 nan 8.230 nan 0.000 0.465 149 P HA 0.154 nan 4.420 nan 0.000 0.276 149 P C -0.098 177.068 177.300 -0.224 0.000 1.261 149 P CA 0.175 63.076 63.100 -0.331 0.000 0.800 149 P CB 0.731 32.110 31.700 -0.535 0.000 1.066 150 S N -0.446 115.104 115.700 -0.250 0.000 2.563 150 S HA 0.363 4.833 4.470 0.000 0.000 0.284 150 S C 0.700 175.004 174.600 -0.493 0.000 1.331 150 S CA 0.147 58.173 58.200 -0.289 0.000 1.047 150 S CB -0.654 62.392 63.200 -0.257 0.000 0.859 150 S HN 0.631 nan 8.310 nan 0.000 0.514 151 G N 1.707 110.058 108.800 -0.749 0.000 2.795 151 G HA2 0.392 4.352 3.960 0.000 0.000 0.267 151 G HA3 0.392 4.352 3.960 0.000 0.000 0.267 151 G C -0.407 173.619 174.900 -1.456 0.000 1.362 151 G CA -0.762 43.317 45.100 -1.702 0.000 1.048 151 G HN 0.841 nan 8.290 nan 0.000 0.547 152 N N -1.282 116.205 118.700 -2.021 0.000 2.727 152 N HA -0.182 4.558 4.740 0.000 0.000 0.249 152 N C -0.300 174.907 175.510 -0.505 0.000 1.048 152 N CA 0.603 53.081 53.050 -0.955 0.000 0.714 152 N CB -1.156 37.011 38.487 -0.533 0.000 0.959 152 N HN 0.399 nan 8.380 nan 0.000 0.544 153 F N 2.358 121.975 119.950 -0.555 0.000 2.578 153 F HA 0.006 4.533 4.527 -0.000 0.000 0.376 153 F C 1.373 177.136 175.800 -0.060 0.000 1.085 153 F CA -0.686 57.208 58.000 -0.177 0.000 1.260 153 F CB 0.509 39.525 39.000 0.028 0.000 1.095 153 F HN 0.196 nan 8.300 nan 0.000 0.573 154 Q N 4.822 124.160 119.800 -0.770 0.000 2.436 154 Q HA 0.199 4.539 4.340 0.000 0.000 0.326 154 Q C 0.917 176.608 176.000 -0.515 0.000 1.079 154 Q CA 0.608 56.044 55.803 -0.610 0.000 1.049 154 Q CB -0.419 27.954 28.738 -0.609 0.000 1.047 154 Q HN 1.216 nan 8.270 nan 0.000 0.386 155 G N 3.131 111.800 108.800 -0.219 0.000 2.195 155 G HA2 -0.315 3.645 3.960 0.000 0.000 0.246 155 G HA3 -0.315 3.645 3.960 0.000 0.000 0.246 155 G C 0.448 175.356 174.900 0.015 0.000 0.984 155 G CA 0.357 45.397 45.100 -0.100 0.000 0.633 155 G HN 0.592 nan 8.290 nan 0.000 0.525 156 K N -0.121 120.343 120.400 0.106 0.000 2.592 156 K HA 0.282 4.602 4.320 0.000 0.000 0.203 156 K C 1.732 178.511 176.600 0.298 0.000 1.070 156 K CA 0.577 56.993 56.287 0.216 0.000 1.062 156 K CB 0.565 33.277 32.500 0.353 0.000 0.814 156 K HN 0.183 nan 8.250 nan 0.000 0.502 157 T N -0.343 114.352 114.554 0.235 0.000 2.962 157 T HA -0.034 4.316 4.350 0.000 0.000 0.270 157 T C 1.758 176.629 174.700 0.285 0.000 1.088 157 T CA 1.383 63.658 62.100 0.293 0.000 1.127 157 T CB 0.019 68.986 68.868 0.166 0.000 0.883 157 T HN 0.298 nan 8.240 nan 0.000 0.493 158 A N 0.835 123.743 122.820 0.146 0.000 2.067 158 A HA 0.108 4.428 4.320 0.000 0.000 0.219 158 A C 1.652 179.094 177.584 -0.237 0.000 1.158 158 A CA 1.437 53.488 52.037 0.023 0.000 0.661 158 A CB -0.408 18.524 19.000 -0.114 0.000 0.801 158 A HN 0.654 nan 8.150 nan 0.000 0.452 159 T N -3.237 111.165 114.554 -0.254 0.000 3.410 159 T HA 0.425 4.775 4.350 0.000 0.000 0.328 159 T C -1.896 172.596 174.700 -0.347 0.000 1.567 159 T CA -1.152 60.622 62.100 -0.543 0.000 1.626 159 T CB 1.355 69.984 68.868 -0.398 0.000 0.939 159 T HN 0.158 nan 8.240 nan 0.000 0.656 160 P HA 0.005 nan 4.420 nan 0.000 0.228 160 P C -0.291 176.780 177.300 -0.383 0.000 1.151 160 P CA 0.774 63.615 63.100 -0.432 0.000 0.770 160 P CB -0.318 31.375 31.700 -0.012 0.000 0.786 161 Y N -3.962 116.283 120.300 -0.092 0.000 2.689 161 Y HA 0.587 5.137 4.550 -0.000 0.000 0.333 161 Y C -0.551 175.296 175.900 -0.088 0.000 1.208 161 Y CA -2.095 55.933 58.100 -0.120 0.000 1.055 161 Y CB 0.344 38.809 38.460 0.009 0.000 1.304 161 Y HN -0.478 nan 8.280 nan 0.000 0.455 162 K N 2.153 122.558 120.400 0.008 0.000 2.312 162 K HA 0.269 4.589 4.320 0.000 0.000 0.287 162 K C -0.941 175.736 176.600 0.129 0.000 1.062 162 K CA -0.542 55.735 56.287 -0.018 0.000 0.934 162 K CB 1.315 33.719 32.500 -0.160 0.000 1.027 162 K HN 0.750 nan 8.250 nan 0.000 0.478 163 L N 2.773 124.038 121.223 0.070 0.000 2.410 163 L HA 0.322 4.662 4.340 0.000 0.000 0.273 163 L C 0.483 177.343 176.870 -0.015 0.000 1.152 163 L CA 1.144 55.968 54.840 -0.025 0.000 0.855 163 L CB 0.301 42.266 42.059 -0.157 0.000 1.129 163 L HN 0.863 nan 8.230 nan 0.000 0.463 164 G N 4.179 112.967 108.800 -0.021 0.000 2.327 164 G HA2 0.241 4.201 3.960 0.000 0.000 0.291 164 G HA3 0.241 4.201 3.960 0.000 0.000 0.291 164 G C -3.307 171.575 174.900 -0.030 0.000 1.290 164 G CA -0.835 44.250 45.100 -0.025 0.000 0.857 164 G HN 0.427 nan 8.290 nan 0.000 0.520 165 P HA 0.281 nan 4.420 nan 0.000 0.271 165 P C -2.333 174.947 177.300 -0.034 0.000 1.216 165 P CA -0.954 62.129 63.100 -0.028 0.000 0.776 165 P CB 0.385 32.072 31.700 -0.022 0.000 0.881 166 P HA -0.169 nan 4.420 nan 0.000 0.262 166 P C -0.157 177.124 177.300 -0.032 0.000 1.182 166 P CA 0.445 63.519 63.100 -0.043 0.000 0.761 166 P CB -0.058 31.618 31.700 -0.041 0.000 0.795 167 c N 2.193 120.774 118.600 -0.031 0.000 4.392 167 c HA -0.132 4.438 4.570 0.000 0.000 0.280 167 c C 2.355 176.432 174.090 -0.022 0.000 1.381 167 c CA 1.058 57.373 56.329 -0.022 0.000 1.871 167 c CB -2.716 39.783 42.510 -0.018 0.000 1.323 167 c HN 0.805 nan 8.230 nan 0.000 0.772 168 G N 0.028 108.813 108.800 -0.025 0.000 2.450 168 G HA2 -0.191 3.769 3.960 0.000 0.000 0.220 168 G HA3 -0.191 3.769 3.960 0.000 0.000 0.220 168 G C 0.917 175.803 174.900 -0.024 0.000 1.130 168 G CA 1.554 46.640 45.100 -0.023 0.000 0.760 168 G HN 0.658 nan 8.290 nan 0.000 0.557 169 D N -1.070 119.314 120.400 -0.026 0.000 2.340 169 D HA 0.076 4.716 4.640 0.000 0.000 0.220 169 D C 1.228 177.516 176.300 -0.020 0.000 1.039 169 D CA 0.431 54.416 54.000 -0.026 0.000 0.866 169 D CB 0.097 40.877 40.800 -0.033 0.000 0.913 169 D HN 0.406 nan 8.370 nan 0.000 0.523 170 c N -0.833 117.756 118.600 -0.018 0.000 3.370 170 c HA 0.393 4.963 4.570 0.000 0.000 0.190 170 c C -1.431 172.648 174.090 -0.017 0.000 1.647 170 c CA -1.423 54.895 56.329 -0.017 0.000 1.277 170 c CB 0.660 43.160 42.510 -0.016 0.000 2.037 170 c HN -0.060 nan 8.230 nan 0.000 0.537 171 P HA -0.122 nan 4.420 nan 0.000 0.219 171 P C 1.171 178.462 177.300 -0.014 0.000 1.146 171 P CA 2.067 65.158 63.100 -0.015 0.000 0.808 171 P CB 0.117 31.808 31.700 -0.014 0.000 0.779 172 S N -2.076 113.614 115.700 -0.015 0.000 2.568 172 S HA 0.533 5.003 4.470 0.000 0.000 0.232 172 S C 0.994 175.584 174.600 -0.017 0.000 0.975 172 S CA -0.060 58.131 58.200 -0.015 0.000 0.949 172 S CB -0.046 63.145 63.200 -0.015 0.000 0.829 172 S HN 0.126 nan 8.310 nan 0.000 0.479 173 A N 0.596 123.405 122.820 -0.018 0.000 3.365 173 A HA 0.585 4.905 4.320 0.000 0.000 0.258 173 A C -0.352 177.221 177.584 -0.018 0.000 0.964 173 A CA -0.513 51.511 52.037 -0.021 0.000 0.988 173 A CB -0.269 18.713 19.000 -0.030 0.000 1.193 173 A HN 0.505 nan 8.150 nan 0.000 0.508 174 c N 0.502 119.094 118.600 -0.014 0.000 2.456 174 c HA 0.802 5.372 4.570 0.000 0.000 0.325 174 c C -1.126 172.960 174.090 -0.007 0.000 1.217 174 c CA -0.214 56.109 56.329 -0.011 0.000 1.687 174 c CB 1.302 43.805 42.510 -0.011 0.000 2.270 174 c HN 0.672 nan 8.230 nan 0.000 0.499 175 D N 3.872 124.270 120.400 -0.003 0.000 2.375 175 D HA 0.219 4.859 4.640 0.000 0.000 0.259 175 D C 0.082 176.383 176.300 0.001 0.000 1.235 175 D CA 0.113 54.113 54.000 0.001 0.000 0.924 175 D CB -0.133 40.671 40.800 0.006 0.000 1.143 175 D HN 0.829 nan 8.370 nan 0.000 0.529 176 N N 3.314 122.013 118.700 -0.002 0.000 2.705 176 N HA -0.274 4.466 4.740 0.000 0.000 0.255 176 N C 0.829 176.335 175.510 -0.007 0.000 1.008 176 N CA 0.861 53.909 53.050 -0.003 0.000 0.742 176 N CB -0.830 37.657 38.487 0.001 0.000 0.906 176 N HN 0.819 nan 8.380 nan 0.000 0.541 177 G N -0.753 108.040 108.800 -0.011 0.000 2.195 177 G HA2 -0.266 3.694 3.960 0.000 0.000 0.246 177 G HA3 -0.266 3.694 3.960 0.000 0.000 0.246 177 G C -0.065 174.823 174.900 -0.019 0.000 0.984 177 G CA 0.437 45.525 45.100 -0.020 0.000 0.633 177 G HN 0.375 nan 8.290 nan 0.000 0.525 178 L N 0.709 121.928 121.223 -0.006 0.000 2.346 178 L HA 0.547 4.887 4.340 0.000 0.000 0.276 178 L C 0.604 177.476 176.870 0.004 0.000 1.006 178 L CA -1.232 53.610 54.840 0.003 0.000 0.817 178 L CB 1.999 44.069 42.059 0.019 0.000 1.272 178 L HN 0.159 nan 8.230 nan 0.000 0.421 179 c N 1.074 119.679 118.600 0.008 0.000 2.601 179 c HA 0.286 4.856 4.570 0.000 0.000 0.409 179 c C 1.545 175.627 174.090 -0.014 0.000 1.293 179 c CA -0.287 56.041 56.329 -0.002 0.000 2.101 179 c CB 0.465 42.979 42.510 0.006 0.000 2.639 179 c HN 0.905 nan 8.230 nan 0.000 0.592 180 T N -1.419 113.116 114.554 -0.031 0.000 3.182 180 T HA 0.091 4.441 4.350 0.000 0.000 0.277 180 T C 0.145 174.792 174.700 -0.088 0.000 1.013 180 T CA -0.289 61.782 62.100 -0.049 0.000 0.900 180 T CB -0.541 68.310 68.868 -0.029 0.000 1.098 180 T HN 0.784 nan 8.240 nan 0.000 0.543 181 N N 1.373 120.015 118.700 -0.097 0.000 2.886 181 N HA 0.278 5.018 4.740 0.000 0.000 0.285 181 N C -3.260 172.154 175.510 -0.160 0.000 1.706 181 N CA -1.827 51.154 53.050 -0.115 0.000 0.904 181 N CB 1.050 39.493 38.487 -0.073 0.000 1.224 181 N HN 0.231 nan 8.380 nan 0.000 0.488 182 P HA 0.036 nan 4.420 nan 0.000 0.275 182 P C -0.029 177.101 177.300 -0.282 0.000 1.228 182 P CA -0.352 62.538 63.100 -0.350 0.000 0.786 182 P CB 1.256 32.456 31.700 -0.834 0.000 0.927 183 c N 3.625 122.081 118.600 -0.240 0.000 2.345 183 c HA 0.122 4.692 4.570 0.000 0.000 0.349 183 c C 2.339 176.194 174.090 -0.392 0.000 1.130 183 c CA 0.239 56.412 56.329 -0.260 0.000 1.574 183 c CB -1.936 40.427 42.510 -0.245 0.000 2.108 183 c HN 0.770 nan 8.230 nan 0.000 0.516 184 T N 5.089 119.495 114.554 -0.246 0.000 2.946 184 T HA -0.091 4.259 4.350 0.000 0.000 0.271 184 T C 0.762 175.358 174.700 -0.174 0.000 1.104 184 T CA 1.597 63.625 62.100 -0.120 0.000 1.114 184 T CB -0.487 68.366 68.868 -0.025 0.000 0.867 184 T HN 0.799 nan 8.240 nan 0.000 0.513 185 I N -2.032 118.331 120.570 -0.345 0.000 2.707 185 I HA 0.678 4.848 4.170 0.000 0.000 0.309 185 I C -1.276 174.506 176.117 -0.558 0.000 1.001 185 I CA -1.596 59.571 61.300 -0.222 0.000 1.129 185 I CB 1.400 39.372 38.000 -0.046 0.000 1.308 185 I HN -0.130 nan 8.210 nan 0.000 0.466 186 Y N 1.249 121.547 120.300 -0.004 0.000 2.524 186 Y HA 0.410 4.960 4.550 0.000 0.000 0.347 186 Y C -0.139 175.728 175.900 -0.054 0.000 1.005 186 Y CA -0.836 57.247 58.100 -0.029 0.000 1.025 186 Y CB 1.392 39.830 38.460 -0.037 0.000 1.275 186 Y HN 0.581 nan 8.280 nan 0.000 0.460 187 N N 1.402 120.140 118.700 0.063 0.000 2.399 187 N HA 0.199 4.939 4.740 0.000 0.000 0.250 187 N C -0.175 175.316 175.510 -0.031 0.000 1.272 187 N CA -0.339 52.698 53.050 -0.022 0.000 0.928 187 N CB 0.683 39.141 38.487 -0.049 0.000 1.158 187 N HN 0.587 nan 8.380 nan 0.000 0.463 188 K N 0.748 121.099 120.400 -0.082 0.000 2.506 188 K HA 0.331 4.651 4.320 0.000 0.000 0.204 188 K C -0.519 176.039 176.600 -0.069 0.000 1.045 188 K CA 0.061 56.299 56.287 -0.082 0.000 1.074 188 K CB 0.443 32.880 32.500 -0.105 0.000 0.842 188 K HN 0.349 nan 8.250 nan 0.000 0.514 189 L N -1.481 119.702 121.223 -0.066 0.000 2.194 189 L HA 0.317 4.657 4.340 0.000 0.000 0.248 189 L C 1.220 178.074 176.870 -0.026 0.000 1.071 189 L CA -0.623 54.206 54.840 -0.019 0.000 0.901 189 L CB 1.744 43.803 42.059 0.001 0.000 1.497 189 L HN -0.193 nan 8.230 nan 0.000 0.442 190 T N -0.942 113.634 114.554 0.036 0.000 3.051 190 T HA 0.083 4.433 4.350 0.000 0.000 0.255 190 T C 0.186 174.916 174.700 0.051 0.000 1.085 190 T CA 0.301 62.438 62.100 0.062 0.000 1.109 190 T CB -0.120 68.849 68.868 0.168 0.000 0.921 190 T HN 0.635 nan 8.240 nan 0.000 0.488 191 N N 0.643 119.368 118.700 0.042 0.000 2.710 191 N HA 0.204 4.944 4.740 0.000 0.000 0.244 191 N C 0.145 175.669 175.510 0.022 0.000 1.321 191 N CA -0.422 52.649 53.050 0.035 0.000 0.758 191 N CB -0.058 38.457 38.487 0.047 0.000 1.284 191 N HN 0.081 nan 8.380 nan 0.000 0.530 192 c N 0.227 118.826 118.600 -0.002 0.000 2.564 192 c HA 0.049 4.619 4.570 0.000 0.000 0.281 192 c C 1.972 176.052 174.090 -0.018 0.000 1.314 192 c CA 0.571 56.889 56.329 -0.019 0.000 1.706 192 c CB -0.235 42.243 42.510 -0.053 0.000 2.109 192 c HN 0.635 nan 8.230 nan 0.000 0.502 193 D N 0.665 121.052 120.400 -0.022 0.000 2.265 193 D HA -0.129 4.511 4.640 0.000 0.000 0.208 193 D C 2.063 178.358 176.300 -0.008 0.000 0.977 193 D CA 1.188 55.175 54.000 -0.022 0.000 0.871 193 D CB -0.400 40.388 40.800 -0.021 0.000 0.925 193 D HN 0.429 nan 8.370 nan 0.000 0.485 194 S N 0.010 115.712 115.700 0.004 0.000 2.547 194 S HA -0.088 4.382 4.470 0.000 0.000 0.235 194 S C 1.281 175.889 174.600 0.014 0.000 0.980 194 S CA 0.097 58.304 58.200 0.012 0.000 0.941 194 S CB -0.007 63.206 63.200 0.022 0.000 0.763 194 S HN 0.033 nan 8.310 nan 0.000 0.532 195 L N 1.944 123.174 121.223 0.011 0.000 2.737 195 L HA 0.364 4.704 4.340 0.000 0.000 0.236 195 L C 0.149 177.021 176.870 0.003 0.000 1.219 195 L CA 0.088 54.937 54.840 0.015 0.000 1.021 195 L CB -0.248 41.826 42.059 0.026 0.000 1.291 195 L HN 0.291 nan 8.230 nan 0.000 0.470 196 L N 1.637 122.858 121.223 -0.002 0.000 2.455 196 L HA 0.072 4.412 4.340 0.000 0.000 0.272 196 L C 0.905 177.774 176.870 -0.002 0.000 1.174 196 L CA 0.467 55.302 54.840 -0.008 0.000 0.869 196 L CB 0.217 42.270 42.059 -0.009 0.000 1.130 196 L HN 0.406 nan 8.230 nan 0.000 0.474 197 K N 2.283 122.681 120.400 -0.003 0.000 3.130 197 K HA -0.250 4.070 4.320 0.000 0.000 0.282 197 K C 0.298 176.902 176.600 0.006 0.000 1.145 197 K CA 0.947 57.235 56.287 0.001 0.000 0.831 197 K CB -1.188 31.312 32.500 0.001 0.000 1.226 197 K HN 0.804 nan 8.250 nan 0.000 0.478 198 Q N -0.065 119.741 119.800 0.009 0.000 2.798 198 Q HA 0.293 4.633 4.340 0.000 0.000 0.250 198 Q C -0.024 175.991 176.000 0.024 0.000 1.006 198 Q CA 0.604 56.417 55.803 0.017 0.000 0.759 198 Q CB 0.789 29.539 28.738 0.020 0.000 1.201 198 Q HN 0.232 nan 8.270 nan 0.000 0.486 199 S N 1.512 117.227 115.700 0.024 0.000 2.691 199 S HA -0.255 4.215 4.470 0.000 0.000 0.262 199 S C 0.220 174.837 174.600 0.027 0.000 1.284 199 S CA 1.164 59.384 58.200 0.033 0.000 1.372 199 S CB -1.278 61.954 63.200 0.053 0.000 1.693 199 S HN 1.050 nan 8.310 nan 0.000 0.647 200 S N -1.040 114.667 115.700 0.012 0.000 3.160 200 S HA -0.280 4.191 4.470 0.000 0.000 0.634 200 S C 1.124 175.715 174.600 -0.015 0.000 2.861 200 S CA 0.408 58.606 58.200 -0.004 0.000 3.097 200 S CB -1.527 61.677 63.200 0.007 0.000 0.331 200 S HN 1.191 nan 8.310 nan 0.000 1.767 201 c N 1.082 119.656 118.600 -0.043 0.000 2.481 201 c HA 0.053 4.623 4.570 0.000 0.000 0.275 201 c C 2.538 176.627 174.090 -0.000 0.000 1.419 201 c CA 0.518 56.804 56.329 -0.071 0.000 1.773 201 c CB -1.460 40.941 42.510 -0.181 0.000 1.862 201 c HN 0.691 nan 8.230 nan 0.000 0.530 202 Q N 0.726 120.539 119.800 0.022 0.000 2.331 202 Q HA -0.038 4.302 4.340 0.000 0.000 0.203 202 Q C 0.270 176.307 176.000 0.062 0.000 0.944 202 Q CA 0.499 56.330 55.803 0.047 0.000 0.892 202 Q CB -0.052 28.708 28.738 0.037 0.000 0.983 202 Q HN 0.653 nan 8.270 nan 0.000 0.482 203 D N 0.568 121.007 120.400 0.065 0.000 2.371 203 D HA -0.038 4.602 4.640 0.000 0.000 0.256 203 D C -0.016 176.356 176.300 0.121 0.000 1.193 203 D CA 0.038 54.095 54.000 0.096 0.000 0.881 203 D CB 0.979 41.849 40.800 0.116 0.000 1.143 203 D HN -0.055 nan 8.370 nan 0.000 0.473 204 D N 2.699 123.177 120.400 0.131 0.000 2.116 204 D HA -0.162 4.478 4.640 0.000 0.000 0.193 204 D C 1.162 177.568 176.300 0.177 0.000 0.998 204 D CA 1.069 55.152 54.000 0.139 0.000 0.836 204 D CB -0.193 40.683 40.800 0.128 0.000 0.951 204 D HN 0.625 nan 8.370 nan 0.000 0.449 205 W N 1.167 122.485 121.300 0.029 0.000 2.358 205 W HA -0.089 4.571 4.660 -0.000 0.000 0.303 205 W C 1.934 178.469 176.519 0.027 0.000 1.208 205 W CA 1.183 58.544 57.345 0.026 0.000 1.274 205 W CB -0.349 29.122 29.460 0.018 0.000 1.138 205 W HN -0.053 nan 8.180 nan 0.000 0.515 206 I N 1.128 121.769 120.570 0.119 0.000 2.142 206 I HA -0.363 3.807 4.170 0.000 0.000 0.240 206 I C 2.520 178.573 176.117 -0.107 0.000 1.078 206 I CA 2.170 63.442 61.300 -0.046 0.000 1.343 206 I CB -0.867 37.158 38.000 0.042 0.000 1.046 206 I HN 0.016 nan 8.210 nan 0.000 0.405 207 K N 0.301 120.690 120.400 -0.018 0.000 2.209 207 K HA -0.151 4.169 4.320 0.000 0.000 0.204 207 K C 2.094 178.746 176.600 0.086 0.000 1.048 207 K CA 1.791 58.102 56.287 0.040 0.000 0.940 207 K CB -0.336 32.288 32.500 0.206 0.000 0.729 207 K HN 0.115 nan 8.250 nan 0.000 0.451 208 S N 0.492 116.181 115.700 -0.017 0.000 2.446 208 S HA 0.051 4.521 4.470 0.000 0.000 0.225 208 S C 1.395 175.892 174.600 -0.171 0.000 1.016 208 S CA 0.378 58.543 58.200 -0.059 0.000 0.943 208 S CB -0.114 63.045 63.200 -0.069 0.000 0.786 208 S HN 0.412 nan 8.310 nan 0.000 0.508 209 N N -0.419 118.081 118.700 -0.333 0.000 2.250 209 N HA 0.199 4.939 4.740 0.000 0.000 0.190 209 N C -0.421 174.934 175.510 -0.259 0.000 1.116 209 N CA 0.229 53.037 53.050 -0.404 0.000 0.881 209 N CB 0.614 38.589 38.487 -0.854 0.000 1.006 209 N HN 0.289 nan 8.380 nan 0.000 0.491 210 c N 1.909 120.390 118.600 -0.198 0.000 2.955 210 c HA 0.258 4.828 4.570 0.000 0.000 0.229 210 c C -1.153 172.849 174.090 -0.145 0.000 1.842 210 c CA -1.040 55.197 56.329 -0.152 0.000 1.539 210 c CB 0.693 43.109 42.510 -0.157 0.000 2.869 210 c HN 0.238 nan 8.230 nan 0.000 0.503 211 P HA -0.164 nan 4.420 nan 0.000 0.218 211 P C 1.510 178.802 177.300 -0.014 0.000 1.148 211 P CA 2.085 65.232 63.100 0.079 0.000 0.822 211 P CB 0.351 32.178 31.700 0.211 0.000 0.784 212 A N 0.355 123.137 122.820 -0.064 0.000 1.855 212 A HA -0.136 4.184 4.320 0.000 0.000 0.215 212 A C 2.604 180.106 177.584 -0.137 0.000 1.191 212 A CA 2.160 54.132 52.037 -0.108 0.000 0.613 212 A CB -1.610 17.304 19.000 -0.143 0.000 0.829 212 A HN 0.283 nan 8.150 nan 0.000 0.442 213 S N -1.945 113.665 115.700 -0.151 0.000 2.507 213 S HA -0.103 4.367 4.470 0.000 0.000 0.235 213 S C 1.461 175.915 174.600 -0.243 0.000 0.988 213 S CA 1.261 59.368 58.200 -0.156 0.000 0.944 213 S CB -0.629 62.496 63.200 -0.125 0.000 0.762 213 S HN 0.628 nan 8.310 nan 0.000 0.526 214 c N -0.488 117.860 118.600 -0.421 0.000 2.689 214 c HA 0.458 5.028 4.570 0.000 0.000 0.336 214 c C 1.176 174.773 174.090 -0.822 0.000 1.304 214 c CA -0.359 55.525 56.329 -0.741 0.000 1.860 214 c CB -0.909 40.866 42.510 -1.225 0.000 2.405 214 c HN 0.670 nan 8.230 nan 0.000 0.557 215 F N -0.782 119.137 119.950 -0.051 0.000 2.746 215 F HA 0.321 4.848 4.527 0.000 0.000 0.320 215 F C 0.762 176.526 175.800 -0.060 0.000 1.097 215 F CA -0.704 57.265 58.000 -0.050 0.000 1.195 215 F CB -0.595 38.375 39.000 -0.050 0.000 1.056 215 F HN 0.005 nan 8.300 nan 0.000 0.562 216 c N 2.024 120.641 118.600 0.028 0.000 2.246 216 c HA 0.423 4.994 4.570 0.000 0.000 0.329 216 c C 1.803 175.878 174.090 -0.025 0.000 1.221 216 c CA -0.581 55.740 56.329 -0.012 0.000 1.697 216 c CB 0.140 42.611 42.510 -0.063 0.000 2.312 216 c HN 0.563 nan 8.230 nan 0.000 0.509 217 R N 2.725 123.217 120.500 -0.013 0.000 2.015 217 R HA 0.123 4.463 4.340 0.000 0.000 0.212 217 R C 0.633 176.918 176.300 -0.024 0.000 1.304 217 R CA 0.693 56.783 56.100 -0.017 0.000 1.040 217 R CB 0.004 30.301 30.300 -0.005 0.000 0.915 217 R HN 0.628 nan 8.270 nan 0.000 0.465 218 N N 1.662 120.347 118.700 -0.024 0.000 2.714 218 N HA 0.124 4.864 4.740 0.000 0.000 0.298 218 N C -1.206 174.282 175.510 -0.037 0.000 1.298 218 N CA 0.223 53.256 53.050 -0.027 0.000 1.007 218 N CB 0.972 39.445 38.487 -0.024 0.000 1.318 218 N HN 0.220 nan 8.380 nan 0.000 0.516 219 K N 0.195 120.569 120.400 -0.044 0.000 2.395 219 K HA 0.452 4.772 4.320 0.000 0.000 0.247 219 K C -0.263 176.310 176.600 -0.046 0.000 0.973 219 K CA -0.901 55.350 56.287 -0.060 0.000 0.828 219 K CB 2.215 34.664 32.500 -0.085 0.000 1.272 219 K HN -0.113 nan 8.250 nan 0.000 0.439 220 I N 3.196 123.741 120.570 -0.040 0.000 2.517 220 I HA -0.004 4.166 4.170 0.000 0.000 0.285 220 I C 0.846 176.987 176.117 0.040 0.000 1.106 220 I CA 0.338 61.650 61.300 0.020 0.000 1.402 220 I CB -0.778 37.258 38.000 0.059 0.000 1.399 220 I HN 0.651 nan 8.210 nan 0.000 0.535 221 I N 0.000 120.622 120.570 0.087 0.000 2.984 221 I HA 0.000 4.170 4.170 0.000 0.000 0.288 221 I CA 0.000 61.361 61.300 0.102 0.000 1.566 221 I CB 0.000 38.129 38.000 0.214 0.000 1.214 221 I HN 0.000 nan 8.210 nan 0.000 0.494