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 3c84_1_E DATA FIRST_RESID -2 DATA SEQUENCE DKLHSQANLM RLKSDLFXXX XXYPGPTKDD PLTVTLGFTL QDIVKADSST DATA SEQUENCE NEVDLVYYEQ QRWKLNSLMW DPNEYGNITD FRTSAADIWT PDITAYSSTR DATA SEQUENCE PVQVLSPQIA VVTHDGSVMF IPAQRLSFMc DPTGVDSEEG ATcAVKFGSW DATA SEQUENCE VYSGFEIDLK TDTDQVDLSS YYASSKYEIL SATQTRQVQH YSCCPEPYID DATA SEQUENCE VNLVVKFRER 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 -2 D HA 0.000 nan 4.640 nan 0.000 0.175 -2 D C 0.000 176.342 176.300 0.071 0.000 2.045 -2 D CA 0.000 54.027 54.000 0.045 0.000 0.868 -2 D CB 0.000 40.807 40.800 0.012 0.000 0.688 -1 K N 1.216 121.645 120.400 0.047 0.000 2.147 -1 K HA 0.057 4.377 4.320 0.000 0.000 0.205 -1 K C 2.199 178.825 176.600 0.042 0.000 1.049 -1 K CA 0.822 57.133 56.287 0.040 0.000 0.936 -1 K CB 0.169 32.684 32.500 0.025 0.000 0.722 -1 K HN 0.108 nan 8.250 nan 0.000 0.446 0 L N -0.078 121.173 121.223 0.046 0.000 2.217 0 L HA -0.134 4.206 4.340 0.000 0.000 0.211 0 L C 2.522 179.405 176.870 0.022 0.000 1.107 0 L CA 0.791 55.646 54.840 0.024 0.000 0.783 0 L CB -0.361 41.706 42.059 0.014 0.000 0.919 0 L HN 0.313 nan 8.230 nan 0.000 0.442 1 H N -0.346 118.718 119.070 -0.010 0.000 2.395 1 H HA -0.098 4.459 4.556 0.000 0.000 0.299 1 H C 2.463 177.785 175.328 -0.011 0.000 1.070 1 H CA 1.752 57.793 56.048 -0.012 0.000 1.356 1 H CB 0.368 30.125 29.762 -0.010 0.000 1.401 1 H HN 0.383 nan 8.280 nan 0.000 0.524 2 S N 0.072 115.850 115.700 0.129 0.000 2.387 2 S HA -0.124 4.347 4.470 0.000 0.000 0.226 2 S C 1.990 176.602 174.600 0.021 0.000 1.026 2 S CA 0.726 58.971 58.200 0.076 0.000 0.972 2 S CB -0.226 63.011 63.200 0.062 0.000 0.814 2 S HN 0.439 nan 8.310 nan 0.000 0.477 3 Q N 1.289 121.091 119.800 0.004 0.000 2.096 3 Q HA -0.006 4.334 4.340 0.000 0.000 0.204 3 Q C 2.593 178.560 176.000 -0.055 0.000 0.982 3 Q CA 1.589 57.377 55.803 -0.025 0.000 0.850 3 Q CB -0.535 28.191 28.738 -0.021 0.000 0.901 3 Q HN 0.789 nan 8.270 nan 0.000 0.422 4 A N 1.136 123.913 122.820 -0.070 0.000 1.929 4 A HA -0.156 4.164 4.320 0.000 0.000 0.216 4 A C 1.780 179.312 177.584 -0.087 0.000 1.176 4 A CA 1.095 53.071 52.037 -0.103 0.000 0.628 4 A CB -0.343 18.557 19.000 -0.166 0.000 0.816 4 A HN 0.266 nan 8.150 nan 0.000 0.444 5 N N -0.061 118.610 118.700 -0.047 0.000 2.084 5 N HA -0.152 4.588 4.740 0.000 0.000 0.190 5 N C 1.657 177.140 175.510 -0.045 0.000 1.030 5 N CA 1.606 54.664 53.050 0.014 0.000 0.849 5 N CB -0.475 38.060 38.487 0.080 0.000 1.012 5 N HN 0.422 nan 8.380 nan 0.000 0.423 6 L N 1.238 122.394 121.223 -0.111 0.000 2.005 6 L HA 0.013 4.353 4.340 0.000 0.000 0.207 6 L C 2.243 178.926 176.870 -0.311 0.000 1.072 6 L CA 1.405 56.094 54.840 -0.252 0.000 0.744 6 L CB -0.687 41.262 42.059 -0.184 0.000 0.895 6 L HN 0.104 nan 8.230 nan 0.000 0.433 7 M N -0.982 118.502 119.600 -0.194 0.000 2.144 7 M HA -0.275 4.205 4.480 0.000 0.000 0.260 7 M C 2.472 178.659 176.300 -0.189 0.000 1.067 7 M CA 1.963 57.158 55.300 -0.174 0.000 1.095 7 M CB -0.375 32.160 32.600 -0.107 0.000 1.365 7 M HN 0.274 nan 8.290 nan 0.000 0.406 8 R N 0.383 120.793 120.500 -0.151 0.000 2.062 8 R HA -0.142 4.198 4.340 0.000 0.000 0.229 8 R C 2.137 178.333 176.300 -0.173 0.000 1.128 8 R CA 1.122 57.165 56.100 -0.094 0.000 0.960 8 R CB -0.305 29.997 30.300 0.003 0.000 0.855 8 R HN 0.249 nan 8.270 nan 0.000 0.432 9 L N 1.743 122.754 121.223 -0.354 0.000 2.013 9 L HA -0.206 4.134 4.340 0.000 0.000 0.212 9 L C 1.730 178.065 176.870 -0.891 0.000 1.073 9 L CA 1.953 56.254 54.840 -0.898 0.000 0.753 9 L CB -0.348 40.921 42.059 -1.316 0.000 0.890 9 L HN 0.098 nan 8.230 nan 0.000 0.432 10 K N -1.231 118.653 120.400 -0.860 0.000 2.057 10 K HA -0.130 4.190 4.320 0.000 0.000 0.206 10 K C 2.334 178.568 176.600 -0.610 0.000 1.050 10 K CA 1.417 57.134 56.287 -0.951 0.000 0.935 10 K CB -0.368 31.745 32.500 -0.644 0.000 0.715 10 K HN 0.398 nan 8.250 nan 0.000 0.439 11 S N 1.282 116.787 115.700 -0.325 0.000 2.368 11 S HA -0.157 4.314 4.470 0.000 0.000 0.224 11 S C 1.435 175.952 174.600 -0.138 0.000 1.029 11 S CA 1.519 59.631 58.200 -0.147 0.000 0.988 11 S CB -0.225 62.920 63.200 -0.092 0.000 0.838 11 S HN 0.168 nan 8.310 nan 0.000 0.462 12 D N 1.104 121.397 120.400 -0.178 0.000 2.144 12 D HA -0.035 4.605 4.640 0.000 0.000 0.199 12 D C 1.884 178.103 176.300 -0.135 0.000 0.984 12 D CA 0.909 54.844 54.000 -0.109 0.000 0.834 12 D CB -0.274 40.504 40.800 -0.038 0.000 0.955 12 D HN 0.379 nan 8.370 nan 0.000 0.465 13 L N -0.651 120.382 121.223 -0.316 0.000 2.068 13 L HA -0.022 4.319 4.340 0.000 0.000 0.204 13 L C 0.686 177.530 176.870 -0.043 0.000 1.076 13 L CA 0.455 55.133 54.840 -0.270 0.000 0.753 13 L CB -0.120 41.596 42.059 -0.572 0.000 0.910 13 L HN -0.081 nan 8.230 nan 0.000 0.439 21 P HA 0.437 nan 4.420 nan 0.000 0.258 21 P C 0.402 177.384 177.300 -0.530 0.000 1.416 21 P CA 0.993 63.903 63.100 -0.317 0.000 0.927 21 P CB 0.286 31.873 31.700 -0.189 0.000 1.444 22 G N 1.685 109.667 108.800 -1.364 0.000 2.712 22 G HA2 -0.090 3.870 3.960 0.000 0.000 0.683 22 G HA3 -0.090 3.870 3.960 0.000 0.000 0.683 22 G C -3.231 170.985 174.900 -1.140 0.000 1.320 22 G CA -0.831 43.438 45.100 -1.385 0.000 0.847 22 G HN 0.164 nan 8.290 nan 0.000 0.553 23 P HA 0.532 nan 4.420 nan 0.000 0.276 23 P C 0.200 177.333 177.300 -0.279 0.000 1.252 23 P CA 0.526 63.327 63.100 -0.498 0.000 0.802 23 P CB 1.451 32.844 31.700 -0.512 0.000 1.035 24 T N -3.258 111.214 114.554 -0.136 0.000 2.812 24 T HA 0.339 4.689 4.350 0.000 0.000 0.294 24 T C 1.039 175.736 174.700 -0.004 0.000 1.159 24 T CA -0.888 61.198 62.100 -0.024 0.000 1.008 24 T CB 1.357 70.206 68.868 -0.032 0.000 1.289 24 T HN 0.199 nan 8.240 nan 0.000 0.514 25 K N 0.107 120.521 120.400 0.023 0.000 2.113 25 K HA -0.137 4.184 4.320 0.000 0.000 0.208 25 K C 1.194 177.765 176.600 -0.048 0.000 1.047 25 K CA 1.829 58.110 56.287 -0.010 0.000 0.928 25 K CB -0.199 32.271 32.500 -0.051 0.000 0.716 25 K HN 0.546 nan 8.250 nan 0.000 0.446 26 D N 0.467 120.844 120.400 -0.039 0.000 2.249 26 D HA -0.081 4.559 4.640 0.000 0.000 0.205 26 D C 0.200 176.483 176.300 -0.029 0.000 0.962 26 D CA 1.025 55.001 54.000 -0.040 0.000 0.860 26 D CB 0.115 40.896 40.800 -0.033 0.000 0.955 26 D HN 0.144 nan 8.370 nan 0.000 0.505 27 D N 0.253 120.635 120.400 -0.029 0.000 2.656 27 D HA 0.151 4.791 4.640 0.000 0.000 0.303 27 D C -2.669 173.612 176.300 -0.031 0.000 1.199 27 D CA -1.897 52.092 54.000 -0.019 0.000 0.797 27 D CB 1.154 41.950 40.800 -0.007 0.000 1.170 27 D HN -0.085 nan 8.370 nan 0.000 0.509 28 P HA 0.327 nan 4.420 nan 0.000 0.276 28 P C -0.869 176.417 177.300 -0.023 0.000 1.252 28 P CA -0.792 62.291 63.100 -0.028 0.000 0.802 28 P CB 1.633 33.340 31.700 0.011 0.000 1.035 29 L N 0.799 122.000 121.223 -0.038 0.000 2.381 29 L HA 0.529 4.869 4.340 0.000 0.000 0.268 29 L C -0.624 176.268 176.870 0.036 0.000 0.997 29 L CA -0.119 54.716 54.840 -0.008 0.000 0.818 29 L CB 2.103 44.120 42.059 -0.069 0.000 1.310 29 L HN 0.263 nan 8.230 nan 0.000 0.416 30 T N 3.530 118.129 114.554 0.076 0.000 2.771 30 T HA 0.577 4.927 4.350 0.000 0.000 0.281 30 T C -0.697 174.095 174.700 0.153 0.000 0.982 30 T CA -0.343 61.814 62.100 0.095 0.000 0.978 30 T CB 1.233 70.147 68.868 0.077 0.000 0.930 30 T HN 0.335 nan 8.240 nan 0.000 0.447 31 V N 4.346 124.352 119.914 0.153 0.000 2.370 31 V HA 0.331 4.452 4.120 0.000 0.000 0.283 31 V C 0.538 176.724 176.094 0.152 0.000 1.023 31 V CA -0.745 61.678 62.300 0.206 0.000 0.857 31 V CB 1.462 33.388 31.823 0.170 0.000 0.985 31 V HN 0.954 nan 8.190 nan 0.000 0.443 32 T N 6.870 121.517 114.554 0.155 0.000 2.817 32 T HA 0.564 4.914 4.350 0.000 0.000 0.293 32 T C -0.462 174.273 174.700 0.058 0.000 0.964 32 T CA -0.234 61.919 62.100 0.089 0.000 1.085 32 T CB 0.855 69.762 68.868 0.065 0.000 0.921 32 T HN 0.180 nan 8.240 nan 0.000 0.502 33 L N 2.582 123.809 121.223 0.007 0.000 2.362 33 L HA 0.840 5.180 4.340 0.000 0.000 0.271 33 L C 0.323 177.110 176.870 -0.138 0.000 1.002 33 L CA -0.286 54.491 54.840 -0.105 0.000 0.818 33 L CB 1.917 43.925 42.059 -0.086 0.000 1.298 33 L HN 0.881 nan 8.230 nan 0.000 0.420 34 G N 1.808 110.427 108.800 -0.302 0.000 2.753 34 G HA2 0.593 4.553 3.960 0.000 0.000 0.297 34 G HA3 0.593 4.553 3.960 0.000 0.000 0.297 34 G C -1.811 172.834 174.900 -0.424 0.000 1.430 34 G CA -0.319 44.654 45.100 -0.211 0.000 1.040 34 G HN 0.168 nan 8.290 nan 0.000 0.530 35 F N 0.706 120.563 119.950 -0.155 0.000 2.450 35 F HA 0.621 5.148 4.527 0.000 0.000 0.332 35 F C 0.621 176.304 175.800 -0.196 0.000 1.093 35 F CA -0.558 57.316 58.000 -0.209 0.000 1.003 35 F CB 2.919 41.714 39.000 -0.342 0.000 1.151 35 F HN 0.228 nan 8.300 nan 0.000 0.474 36 T N 4.435 118.915 114.554 -0.124 0.000 2.864 36 T HA 0.345 4.695 4.350 0.000 0.000 0.310 36 T C -0.983 173.585 174.700 -0.220 0.000 1.040 36 T CA -0.421 61.495 62.100 -0.306 0.000 0.977 36 T CB 0.789 69.172 68.868 -0.809 0.000 0.976 36 T HN 0.325 nan 8.240 nan 0.000 0.459 37 L N 4.060 125.266 121.223 -0.029 0.000 2.281 37 L HA 0.383 4.723 4.340 0.000 0.000 0.285 37 L C 1.097 178.077 176.870 0.183 0.000 1.074 37 L CA 0.374 55.284 54.840 0.116 0.000 0.817 37 L CB 0.823 42.961 42.059 0.132 0.000 1.168 37 L HN 0.624 nan 8.230 nan 0.000 0.434 38 Q N 1.964 121.826 119.800 0.104 0.000 2.259 38 Q HA 0.186 4.526 4.340 0.000 0.000 0.201 38 Q C -0.453 175.422 176.000 -0.209 0.000 0.938 38 Q CA 0.521 56.321 55.803 -0.006 0.000 0.872 38 Q CB 0.656 29.390 28.738 -0.007 0.000 0.971 38 Q HN 0.699 nan 8.270 nan 0.000 0.494 39 D N -1.019 119.340 120.400 -0.068 0.000 2.787 39 D HA 0.251 4.891 4.640 0.000 0.000 0.215 39 D C -1.679 174.711 176.300 0.150 0.000 1.246 39 D CA -0.373 53.544 54.000 -0.138 0.000 0.798 39 D CB 1.401 42.145 40.800 -0.094 0.000 1.649 39 D HN -0.060 nan 8.370 nan 0.000 0.507 40 I N 3.811 124.546 120.570 0.274 0.000 2.291 40 I HA 0.168 4.338 4.170 0.000 0.000 0.290 40 I C 1.354 177.617 176.117 0.243 0.000 1.050 40 I CA -0.496 60.902 61.300 0.164 0.000 1.245 40 I CB 1.489 39.467 38.000 -0.036 0.000 1.405 40 I HN 0.278 nan 8.210 nan 0.000 0.478 41 V N 5.148 125.156 119.914 0.155 0.000 2.446 41 V HA 0.013 4.133 4.120 0.000 0.000 0.244 41 V C 0.772 177.001 176.094 0.224 0.000 1.039 41 V CA 1.194 63.593 62.300 0.166 0.000 1.045 41 V CB -0.312 31.565 31.823 0.090 0.000 0.681 41 V HN 0.673 nan 8.190 nan 0.000 0.459 42 K N -0.407 120.085 120.400 0.153 0.000 2.525 42 K HA 0.663 4.983 4.320 0.000 0.000 0.254 42 K C -1.626 174.985 176.600 0.018 0.000 0.934 42 K CA -0.271 56.102 56.287 0.143 0.000 0.802 42 K CB 2.175 34.724 32.500 0.081 0.000 1.295 42 K HN 0.153 nan 8.250 nan 0.000 0.433 43 A N 3.087 125.937 122.820 0.050 0.000 2.332 43 A HA 0.330 4.650 4.320 0.000 0.000 0.300 43 A C -1.552 176.055 177.584 0.038 0.000 1.153 43 A CA -0.607 51.412 52.037 -0.030 0.000 0.764 43 A CB 1.139 20.081 19.000 -0.098 0.000 1.174 43 A HN 0.661 nan 8.150 nan 0.000 0.467 44 D N 2.631 123.028 120.400 -0.005 0.000 2.427 44 D HA 0.261 4.901 4.640 0.000 0.000 0.226 44 D C 1.232 177.529 176.300 -0.005 0.000 1.076 44 D CA 0.330 54.334 54.000 0.006 0.000 0.849 44 D CB 1.310 42.106 40.800 -0.007 0.000 1.052 44 D HN 0.424 nan 8.370 nan 0.000 0.515 45 S N 1.525 117.233 115.700 0.013 0.000 2.522 45 S HA -0.128 4.343 4.470 0.000 0.000 0.227 45 S C 1.770 176.369 174.600 -0.003 0.000 0.986 45 S CA 0.756 58.957 58.200 0.003 0.000 0.929 45 S CB -0.132 63.077 63.200 0.014 0.000 0.769 45 S HN 0.356 nan 8.310 nan 0.000 0.529 46 S N 1.835 117.535 115.700 -0.000 0.000 2.436 46 S HA -0.057 4.413 4.470 0.000 0.000 0.228 46 S C 1.701 176.295 174.600 -0.011 0.000 1.014 46 S CA 1.078 59.276 58.200 -0.003 0.000 0.950 46 S CB -0.854 62.347 63.200 0.002 0.000 0.784 46 S HN 0.763 nan 8.310 nan 0.000 0.504 47 T N -2.567 111.977 114.554 -0.018 0.000 3.043 47 T HA 0.305 4.656 4.350 0.000 0.000 0.272 47 T C 0.068 174.743 174.700 -0.041 0.000 0.990 47 T CA -0.198 61.887 62.100 -0.026 0.000 0.897 47 T CB -0.411 68.442 68.868 -0.025 0.000 1.111 47 T HN 0.229 nan 8.240 nan 0.000 0.529 48 N N 2.249 120.920 118.700 -0.048 0.000 2.696 48 N HA -0.129 4.611 4.740 0.000 0.000 0.256 48 N C -0.978 174.456 175.510 -0.127 0.000 1.031 48 N CA 0.854 53.859 53.050 -0.075 0.000 0.730 48 N CB -1.259 37.192 38.487 -0.060 0.000 0.894 48 N HN 0.766 nan 8.380 nan 0.000 0.544 49 E N -0.691 119.428 120.200 -0.135 0.000 2.248 49 E HA 0.645 4.995 4.350 0.000 0.000 0.267 49 E C -0.576 175.884 176.600 -0.234 0.000 0.877 49 E CA -0.876 55.405 56.400 -0.198 0.000 0.759 49 E CB 2.329 31.963 29.700 -0.110 0.000 1.182 49 E HN -0.038 nan 8.360 nan 0.000 0.418 50 V N 2.416 122.082 119.914 -0.415 0.000 2.680 50 V HA 0.292 4.412 4.120 0.000 0.000 0.309 50 V C -0.985 175.022 176.094 -0.145 0.000 1.052 50 V CA -0.909 61.189 62.300 -0.336 0.000 0.908 50 V CB 2.115 33.658 31.823 -0.465 0.000 1.001 50 V HN 0.637 nan 8.190 nan 0.000 0.431 51 D N 4.204 124.592 120.400 -0.020 0.000 2.256 51 D HA 0.627 5.268 4.640 0.000 0.000 0.240 51 D C -0.565 175.815 176.300 0.134 0.000 1.062 51 D CA -0.036 54.021 54.000 0.095 0.000 0.832 51 D CB 1.737 42.575 40.800 0.064 0.000 1.135 51 D HN 0.283 nan 8.370 nan 0.000 0.484 52 L N 1.235 122.597 121.223 0.231 0.000 2.334 52 L HA 0.633 4.973 4.340 0.000 0.000 0.273 52 L C -0.411 176.593 176.870 0.224 0.000 1.013 52 L CA -1.227 53.757 54.840 0.241 0.000 0.816 52 L CB 2.001 44.245 42.059 0.309 0.000 1.278 52 L HN -0.026 nan 8.230 nan 0.000 0.431 53 V N 2.501 122.517 119.914 0.170 0.000 2.495 53 V HA 0.573 4.693 4.120 0.000 0.000 0.298 53 V C -0.990 175.181 176.094 0.128 0.000 1.031 53 V CA -0.490 61.840 62.300 0.050 0.000 0.871 53 V CB 1.396 33.215 31.823 -0.006 0.000 0.988 53 V HN 0.714 nan 8.190 nan 0.000 0.432 54 Y N 3.635 123.953 120.300 0.030 0.000 2.689 54 Y HA 0.805 5.355 4.550 0.000 0.000 0.333 54 Y C -1.337 174.584 175.900 0.034 0.000 1.208 54 Y CA -1.951 56.136 58.100 -0.022 0.000 1.055 54 Y CB 1.256 39.718 38.460 0.004 0.000 1.304 54 Y HN 0.615 nan 8.280 nan 0.000 0.455 55 Y N -0.909 119.457 120.300 0.111 0.000 2.562 55 Y HA 0.789 5.339 4.550 0.000 0.000 0.343 55 Y C -0.890 175.025 175.900 0.025 0.000 1.025 55 Y CA -1.574 56.515 58.100 -0.019 0.000 1.082 55 Y CB 2.101 40.497 38.460 -0.107 0.000 1.264 55 Y HN 0.806 nan 8.280 nan 0.000 0.478 56 E N 2.044 122.278 120.200 0.057 0.000 2.218 56 E HA 0.190 4.540 4.350 0.000 0.000 0.263 56 E C -1.525 174.939 176.600 -0.227 0.000 0.879 56 E CA -0.854 55.368 56.400 -0.297 0.000 0.762 56 E CB 1.549 31.011 29.700 -0.397 0.000 1.166 56 E HN 0.827 nan 8.360 nan 0.000 0.415 57 Q N 3.745 123.419 119.800 -0.211 0.000 2.279 57 Q HA 0.163 4.503 4.340 0.000 0.000 0.256 57 Q C -1.013 174.925 176.000 -0.102 0.000 0.937 57 Q CA -0.140 55.596 55.803 -0.112 0.000 0.933 57 Q CB 0.973 29.682 28.738 -0.049 0.000 1.189 57 Q HN 0.519 nan 8.270 nan 0.000 0.417 58 Q N 3.434 123.243 119.800 0.015 0.000 2.333 58 Q HA 0.558 4.898 4.340 0.000 0.000 0.267 58 Q C -1.217 174.936 176.000 0.255 0.000 1.012 58 Q CA -0.627 55.290 55.803 0.189 0.000 0.824 58 Q CB 2.311 31.272 28.738 0.373 0.000 1.290 58 Q HN 0.476 nan 8.270 nan 0.000 0.449 59 R N 1.606 122.274 120.500 0.280 0.000 2.621 59 R HA 0.662 5.002 4.340 0.000 0.000 0.284 59 R C -1.597 174.922 176.300 0.365 0.000 0.998 59 R CA -0.533 55.654 56.100 0.144 0.000 0.895 59 R CB 1.584 31.898 30.300 0.023 0.000 1.195 59 R HN 0.721 nan 8.270 nan 0.000 0.450 60 W N 0.429 121.757 121.300 0.047 0.000 2.959 60 W HA 0.635 5.295 4.660 0.000 0.000 0.358 60 W C -1.840 174.678 176.519 -0.002 0.000 1.228 60 W CA -1.093 56.280 57.345 0.046 0.000 1.183 60 W CB 1.159 30.695 29.460 0.127 0.000 1.467 60 W HN 0.344 nan 8.180 nan 0.000 0.578 61 K N 1.833 122.308 120.400 0.125 0.000 2.482 61 K HA 0.627 4.947 4.320 0.000 0.000 0.251 61 K C -1.913 174.688 176.600 0.002 0.000 0.936 61 K CA -0.623 55.641 56.287 -0.038 0.000 0.791 61 K CB 1.572 34.038 32.500 -0.057 0.000 1.213 61 K HN 0.716 nan 8.250 nan 0.000 0.428 62 L N 4.213 125.396 121.223 -0.067 0.000 2.356 62 L HA 0.324 4.664 4.340 0.000 0.000 0.277 62 L C 0.654 177.470 176.870 -0.089 0.000 0.996 62 L CA -1.006 53.755 54.840 -0.132 0.000 0.822 62 L CB 1.671 43.580 42.059 -0.251 0.000 1.256 62 L HN 0.709 nan 8.230 nan 0.000 0.413 63 N N 0.806 119.466 118.700 -0.066 0.000 2.149 63 N HA -0.175 4.565 4.740 0.000 0.000 0.188 63 N C 1.807 177.321 175.510 0.006 0.000 1.019 63 N CA 1.702 54.737 53.050 -0.024 0.000 0.857 63 N CB -0.011 38.473 38.487 -0.005 0.000 0.997 63 N HN 0.713 nan 8.380 nan 0.000 0.426 64 S N -0.396 115.304 115.700 -0.001 0.000 2.507 64 S HA -0.001 4.469 4.470 0.000 0.000 0.235 64 S C 1.489 176.144 174.600 0.092 0.000 0.988 64 S CA 0.522 58.754 58.200 0.054 0.000 0.944 64 S CB -0.257 62.988 63.200 0.074 0.000 0.762 64 S HN 0.272 nan 8.310 nan 0.000 0.526 65 L N 0.269 121.538 121.223 0.077 0.000 2.700 65 L HA 0.406 4.746 4.340 0.000 0.000 0.234 65 L C 0.329 177.340 176.870 0.235 0.000 1.156 65 L CA -0.177 54.763 54.840 0.167 0.000 0.946 65 L CB -0.135 42.005 42.059 0.134 0.000 1.216 65 L HN 0.272 nan 8.230 nan 0.000 0.493 66 M N 0.191 119.879 119.600 0.147 0.000 2.250 66 M HA 0.275 4.755 4.480 0.000 0.000 0.344 66 M C -0.672 175.803 176.300 0.291 0.000 1.150 66 M CA -0.035 55.319 55.300 0.090 0.000 1.147 66 M CB 0.907 33.511 32.600 0.008 0.000 1.498 66 M HN 0.122 nan 8.290 nan 0.000 0.461 67 W N 0.827 122.172 121.300 0.075 0.000 3.042 67 W HA 0.579 5.239 4.660 0.000 0.000 0.342 67 W C -1.937 174.678 176.519 0.161 0.000 1.240 67 W CA -1.029 56.375 57.345 0.099 0.000 1.166 67 W CB 0.563 30.009 29.460 -0.023 0.000 1.469 67 W HN 0.446 nan 8.180 nan 0.000 0.579 68 D N 1.943 122.562 120.400 0.364 0.000 2.359 68 D HA 0.396 5.036 4.640 0.000 0.000 0.230 68 D C -1.542 174.989 176.300 0.385 0.000 1.118 68 D CA -2.497 51.624 54.000 0.201 0.000 0.844 68 D CB 2.073 42.969 40.800 0.160 0.000 1.059 68 D HN 0.034 nan 8.370 nan 0.000 0.493 69 P HA -0.135 nan 4.420 nan 0.000 0.217 69 P C 0.491 177.921 177.300 0.215 0.000 1.148 69 P CA 1.240 64.493 63.100 0.254 0.000 0.828 69 P CB 0.116 31.768 31.700 -0.080 0.000 0.783 70 N N -0.692 118.071 118.700 0.105 0.000 2.396 70 N HA -0.107 4.633 4.740 0.000 0.000 0.180 70 N C 1.358 176.881 175.510 0.020 0.000 1.028 70 N CA 0.423 53.503 53.050 0.050 0.000 0.893 70 N CB -0.237 38.257 38.487 0.012 0.000 0.967 70 N HN 0.317 nan 8.380 nan 0.000 0.440 71 E N -0.364 119.851 120.200 0.025 0.000 2.481 71 E HA -0.044 4.306 4.350 0.000 0.000 0.195 71 E C -0.286 176.001 176.600 -0.522 0.000 1.047 71 E CA 0.535 56.801 56.400 -0.224 0.000 0.867 71 E CB 0.304 29.845 29.700 -0.265 0.000 0.858 71 E HN 0.453 nan 8.360 nan 0.000 0.513 72 Y N -0.844 119.496 120.300 0.068 0.000 2.685 72 Y HA 0.292 4.842 4.550 0.000 0.000 0.257 72 Y C 0.822 176.744 175.900 0.037 0.000 1.053 72 Y CA -0.256 57.855 58.100 0.019 0.000 1.106 72 Y CB 1.284 39.709 38.460 -0.059 0.000 1.193 72 Y HN 0.007 nan 8.280 nan 0.000 0.602 73 G N 1.768 110.638 108.800 0.116 0.000 2.221 73 G HA2 -0.398 3.562 3.960 0.000 0.000 0.265 73 G HA3 -0.398 3.562 3.960 0.000 0.000 0.265 73 G C 0.580 175.539 174.900 0.100 0.000 1.041 73 G CA 0.607 45.763 45.100 0.094 0.000 0.807 73 G HN 0.743 nan 8.290 nan 0.000 0.502 74 N N -1.642 117.128 118.700 0.116 0.000 2.714 74 N HA -0.198 4.542 4.740 0.000 0.000 0.250 74 N C 0.518 176.117 175.510 0.148 0.000 1.117 74 N CA 0.742 53.853 53.050 0.102 0.000 0.719 74 N CB -0.713 37.802 38.487 0.047 0.000 1.081 74 N HN 0.502 nan 8.380 nan 0.000 0.557 75 I N 1.958 122.666 120.570 0.230 0.000 2.587 75 I HA -0.035 4.135 4.170 0.000 0.000 0.284 75 I C 2.068 178.472 176.117 0.477 0.000 1.134 75 I CA 0.850 62.322 61.300 0.287 0.000 1.410 75 I CB 0.640 38.763 38.000 0.204 0.000 1.392 75 I HN 0.241 nan 8.210 nan 0.000 0.545 76 T N 1.140 115.915 114.554 0.368 0.000 2.990 76 T HA 0.181 4.531 4.350 0.000 0.000 0.249 76 T C 0.085 175.063 174.700 0.464 0.000 1.039 76 T CA -0.144 62.152 62.100 0.327 0.000 1.036 76 T CB 0.156 69.123 68.868 0.165 0.000 0.994 76 T HN 0.623 nan 8.240 nan 0.000 0.489 77 D N 0.610 121.308 120.400 0.497 0.000 2.639 77 D HA 0.557 5.198 4.640 0.000 0.000 0.271 77 D C -1.018 175.530 176.300 0.413 0.000 1.254 77 D CA -1.138 53.116 54.000 0.424 0.000 0.810 77 D CB 0.684 41.571 40.800 0.145 0.000 1.351 77 D HN 0.320 nan 8.370 nan 0.000 0.427 78 F N -2.731 117.318 119.950 0.165 0.000 2.668 78 F HA 0.805 5.332 4.527 0.001 0.000 0.309 78 F C -0.975 174.858 175.800 0.055 0.000 1.117 78 F CA -1.343 56.691 58.000 0.057 0.000 0.951 78 F CB 1.379 40.354 39.000 -0.042 0.000 1.323 78 F HN 0.160 nan 8.300 nan 0.000 0.451 79 R N 0.862 121.488 120.500 0.210 0.000 2.404 79 R HA 0.707 5.047 4.340 0.000 0.000 0.291 79 R C -0.690 175.763 176.300 0.255 0.000 1.025 79 R CA -0.382 55.791 56.100 0.121 0.000 0.991 79 R CB 1.564 31.921 30.300 0.096 0.000 1.053 79 R HN 0.886 nan 8.270 nan 0.000 0.479 80 T N 0.370 115.021 114.554 0.161 0.000 2.923 80 T HA 0.272 4.622 4.350 0.000 0.000 0.311 80 T C -0.841 173.906 174.700 0.079 0.000 1.183 80 T CA -0.584 61.653 62.100 0.228 0.000 1.020 80 T CB 1.143 70.274 68.868 0.438 0.000 1.165 80 T HN 0.510 nan 8.240 nan 0.000 0.482 81 S N 2.461 118.191 115.700 0.051 0.000 2.552 81 S HA 0.336 4.806 4.470 0.000 0.000 0.289 81 S C 1.683 176.227 174.600 -0.093 0.000 1.304 81 S CA 0.244 58.433 58.200 -0.019 0.000 1.063 81 S CB 0.205 63.391 63.200 -0.023 0.000 0.848 81 S HN 0.936 nan 8.310 nan 0.000 0.499 82 A N 4.904 127.629 122.820 -0.159 0.000 2.067 82 A HA 0.148 4.468 4.320 0.000 0.000 0.219 82 A C 2.318 179.783 177.584 -0.198 0.000 1.158 82 A CA 1.532 53.394 52.037 -0.291 0.000 0.661 82 A CB -1.143 17.517 19.000 -0.568 0.000 0.801 82 A HN 1.281 nan 8.150 nan 0.000 0.452 83 A N -0.146 122.591 122.820 -0.137 0.000 2.070 83 A HA -0.136 4.184 4.320 0.000 0.000 0.220 83 A C 1.496 178.994 177.584 -0.143 0.000 1.159 83 A CA 1.693 53.662 52.037 -0.112 0.000 0.656 83 A CB -0.341 18.612 19.000 -0.078 0.000 0.800 83 A HN 0.428 nan 8.150 nan 0.000 0.453 84 D N -0.603 119.670 120.400 -0.212 0.000 2.348 84 D HA 0.160 4.800 4.640 0.000 0.000 0.211 84 D C 0.783 176.812 176.300 -0.453 0.000 0.998 84 D CA 0.655 54.401 54.000 -0.424 0.000 0.873 84 D CB 0.084 40.510 40.800 -0.623 0.000 0.925 84 D HN 0.727 nan 8.370 nan 0.000 0.524 85 I N -4.546 115.918 120.570 -0.177 0.000 3.042 85 I HA 0.487 4.658 4.170 0.000 0.000 0.310 85 I C -0.723 175.490 176.117 0.160 0.000 1.117 85 I CA -1.512 59.809 61.300 0.035 0.000 1.003 85 I CB 1.793 39.877 38.000 0.140 0.000 1.228 85 I HN -0.241 nan 8.210 nan 0.000 0.443 86 W N 3.885 125.270 121.300 0.142 0.000 2.181 86 W HA 0.517 5.177 4.660 0.000 0.000 0.335 86 W C -0.344 176.232 176.519 0.094 0.000 1.310 86 W CA 0.734 58.167 57.345 0.147 0.000 1.226 86 W CB 0.907 30.560 29.460 0.321 0.000 1.155 86 W HN 0.778 nan 8.180 nan 0.000 0.565 87 T N 4.566 118.564 114.554 -0.927 0.000 2.906 87 T HA 0.536 4.886 4.350 0.000 0.000 0.295 87 T C -2.648 170.906 174.700 -1.910 0.000 1.061 87 T CA -2.176 59.247 62.100 -1.129 0.000 1.000 87 T CB 1.713 70.278 68.868 -0.504 0.000 1.103 87 T HN 0.351 nan 8.240 nan 0.000 0.486 88 P HA 0.193 nan 4.420 nan 0.000 0.271 88 P C -0.287 176.771 177.300 -0.404 0.000 1.216 88 P CA -0.133 62.382 63.100 -0.975 0.000 0.776 88 P CB 0.574 31.963 31.700 -0.517 0.000 0.881 89 D N 3.219 123.541 120.400 -0.130 0.000 3.032 89 D HA 0.039 4.679 4.640 0.000 0.000 0.241 89 D C 0.260 176.648 176.300 0.148 0.000 1.196 89 D CA -0.314 53.708 54.000 0.035 0.000 0.927 89 D CB -0.462 40.421 40.800 0.139 0.000 1.129 89 D HN 0.099 nan 8.370 nan 0.000 0.458 90 I N 1.351 121.988 120.570 0.111 0.000 2.587 90 I HA 0.062 4.233 4.170 0.000 0.000 0.284 90 I C 0.525 176.786 176.117 0.240 0.000 1.134 90 I CA 0.370 61.784 61.300 0.190 0.000 1.410 90 I CB -0.013 38.078 38.000 0.152 0.000 1.392 90 I HN 0.020 nan 8.210 nan 0.000 0.545 91 T N 5.273 119.998 114.554 0.286 0.000 2.886 91 T HA 0.608 4.958 4.350 0.000 0.000 0.292 91 T C 0.074 174.844 174.700 0.116 0.000 1.012 91 T CA -0.588 61.661 62.100 0.248 0.000 0.982 91 T CB 2.023 71.068 68.868 0.296 0.000 1.018 91 T HN 0.697 nan 8.240 nan 0.000 0.451 92 A N 1.570 124.375 122.820 -0.025 0.000 2.425 92 A HA 0.444 4.764 4.320 0.000 0.000 0.249 92 A C 0.002 177.544 177.584 -0.069 0.000 1.084 92 A CA -0.017 51.713 52.037 -0.513 0.000 0.781 92 A CB -0.030 18.670 19.000 -0.500 0.000 1.019 92 A HN 0.898 nan 8.150 nan 0.000 0.490 93 Y N 0.917 121.090 120.300 -0.212 0.000 2.462 93 Y HA 0.113 4.663 4.550 0.000 0.000 0.261 93 Y C 1.643 177.539 175.900 -0.007 0.000 1.146 93 Y CA 0.388 58.490 58.100 0.004 0.000 1.283 93 Y CB 0.056 38.528 38.460 0.020 0.000 1.090 93 Y HN 0.714 nan 8.280 nan 0.000 0.526 94 S N -1.552 114.194 115.700 0.077 0.000 2.977 94 S HA 0.201 4.671 4.470 0.000 0.000 0.250 94 S C 0.180 174.840 174.600 0.100 0.000 1.005 94 S CA -0.499 57.755 58.200 0.090 0.000 1.081 94 S CB -0.579 62.687 63.200 0.110 0.000 1.018 94 S HN 0.134 nan 8.310 nan 0.000 0.539 95 S N 1.485 117.219 115.700 0.057 0.000 2.579 95 S HA 0.336 4.806 4.470 0.000 0.000 0.275 95 S C 0.995 175.626 174.600 0.051 0.000 1.345 95 S CA 0.419 58.665 58.200 0.078 0.000 1.031 95 S CB 0.825 64.047 63.200 0.037 0.000 0.892 95 S HN 0.690 nan 8.310 nan 0.000 0.529 96 T N -0.871 113.714 114.554 0.051 0.000 3.040 96 T HA 0.390 4.741 4.350 0.000 0.000 0.266 96 T C 0.426 175.132 174.700 0.010 0.000 1.005 96 T CA -0.580 61.530 62.100 0.018 0.000 0.906 96 T CB -0.149 68.721 68.868 0.004 0.000 1.082 96 T HN 0.687 nan 8.240 nan 0.000 0.531 97 R N 0.735 121.247 120.500 0.020 0.000 2.764 97 R HA 0.505 4.845 4.340 0.000 0.000 0.270 97 R C -3.281 173.024 176.300 0.009 0.000 1.014 97 R CA -2.145 53.960 56.100 0.009 0.000 0.904 97 R CB 0.955 31.264 30.300 0.014 0.000 1.236 97 R HN 0.012 nan 8.270 nan 0.000 0.466 98 P HA 0.023 nan 4.420 nan 0.000 0.268 98 P C -0.332 176.977 177.300 0.015 0.000 1.205 98 P CA -0.262 62.833 63.100 -0.007 0.000 0.771 98 P CB 0.487 32.177 31.700 -0.016 0.000 0.858 99 V N 4.147 124.077 119.914 0.027 0.000 2.673 99 V HA -0.060 4.060 4.120 0.000 0.000 0.303 99 V C 0.736 176.839 176.094 0.015 0.000 1.046 99 V CA 0.544 62.870 62.300 0.045 0.000 1.126 99 V CB -0.097 31.771 31.823 0.075 0.000 0.934 99 V HN 0.501 nan 8.190 nan 0.000 0.487 100 Q N 3.334 123.135 119.800 0.002 0.000 2.303 100 Q HA 0.407 4.747 4.340 0.000 0.000 0.257 100 Q C -0.762 175.217 176.000 -0.036 0.000 0.941 100 Q CA -0.573 55.221 55.803 -0.014 0.000 0.931 100 Q CB 1.921 30.651 28.738 -0.014 0.000 1.215 100 Q HN 0.602 nan 8.270 nan 0.000 0.437 101 V N 5.056 124.954 119.914 -0.027 0.000 2.508 101 V HA 0.032 4.153 4.120 0.000 0.000 0.281 101 V C 0.884 176.952 176.094 -0.044 0.000 1.041 101 V CA 0.350 62.629 62.300 -0.036 0.000 1.016 101 V CB 0.686 32.507 31.823 -0.004 0.000 0.984 101 V HN 0.792 nan 8.190 nan 0.000 0.478 102 L N 3.838 125.020 121.223 -0.069 0.000 2.664 102 L HA 0.241 4.581 4.340 0.000 0.000 0.233 102 L C 0.811 177.644 176.870 -0.062 0.000 1.113 102 L CA 0.202 55.003 54.840 -0.065 0.000 0.896 102 L CB 0.453 42.465 42.059 -0.078 0.000 1.163 102 L HN 0.771 nan 8.230 nan 0.000 0.497 103 S N -1.254 114.406 115.700 -0.066 0.000 2.599 103 S HA 0.696 5.166 4.470 0.000 0.000 0.294 103 S C -2.809 171.781 174.600 -0.017 0.000 1.094 103 S CA -1.485 56.677 58.200 -0.064 0.000 0.931 103 S CB 1.531 64.660 63.200 -0.118 0.000 1.093 103 S HN -0.221 nan 8.310 nan 0.000 0.488 104 P HA 0.144 nan 4.420 nan 0.000 0.265 104 P C -0.672 176.701 177.300 0.120 0.000 1.193 104 P CA -0.043 63.082 63.100 0.042 0.000 0.765 104 P CB 0.178 31.896 31.700 0.029 0.000 0.823 105 Q N 2.753 122.638 119.800 0.142 0.000 3.184 105 Q HA 0.266 4.607 4.340 0.000 0.000 0.288 105 Q C -0.115 175.971 176.000 0.143 0.000 1.412 105 Q CA 0.282 56.230 55.803 0.242 0.000 0.991 105 Q CB -0.332 28.494 28.738 0.147 0.000 1.688 105 Q HN 0.501 nan 8.270 nan 0.000 0.554 106 I N 0.258 120.964 120.570 0.227 0.000 2.582 106 I HA 0.593 4.763 4.170 0.000 0.000 0.292 106 I C -0.413 175.817 176.117 0.189 0.000 1.066 106 I CA -0.897 60.471 61.300 0.114 0.000 1.053 106 I CB 2.062 40.113 38.000 0.084 0.000 1.241 106 I HN 0.214 nan 8.210 nan 0.000 0.421 107 A N 5.266 128.116 122.820 0.049 0.000 2.346 107 A HA 0.918 5.238 4.320 0.000 0.000 0.313 107 A C -1.079 176.477 177.584 -0.047 0.000 1.140 107 A CA -0.619 51.448 52.037 0.049 0.000 0.826 107 A CB 1.777 20.710 19.000 -0.111 0.000 1.332 107 A HN 0.395 nan 8.150 nan 0.000 0.457 108 V N 0.706 120.557 119.914 -0.106 0.000 2.448 108 V HA 0.488 4.608 4.120 0.000 0.000 0.295 108 V C -0.606 175.313 176.094 -0.292 0.000 1.025 108 V CA -0.441 61.754 62.300 -0.176 0.000 0.859 108 V CB 1.428 33.184 31.823 -0.113 0.000 0.988 108 V HN 0.627 nan 8.190 nan 0.000 0.431 109 V N 3.912 123.551 119.914 -0.458 0.000 2.459 109 V HA 0.576 4.696 4.120 0.000 0.000 0.295 109 V C 0.253 176.189 176.094 -0.263 0.000 1.029 109 V CA -0.266 61.754 62.300 -0.467 0.000 0.874 109 V CB 2.054 33.438 31.823 -0.732 0.000 0.985 109 V HN 0.936 nan 8.190 nan 0.000 0.438 110 T N 2.038 116.476 114.554 -0.193 0.000 2.940 110 T HA 0.320 4.670 4.350 0.000 0.000 0.288 110 T C 1.012 175.366 174.700 -0.576 0.000 1.033 110 T CA -0.141 61.825 62.100 -0.225 0.000 1.033 110 T CB 1.260 69.963 68.868 -0.275 0.000 1.079 110 T HN 0.991 nan 8.240 nan 0.000 0.496 111 H N 0.500 118.982 119.070 -0.980 0.000 2.489 111 H HA -0.046 4.510 4.556 0.000 0.000 0.293 111 H C 1.338 176.134 175.328 -0.888 0.000 1.066 111 H CA 1.640 56.579 56.048 -1.850 0.000 1.305 111 H CB -0.141 28.622 29.762 -1.665 0.000 1.386 111 H HN 0.525 nan 8.280 nan 0.000 0.551 112 D N 0.013 119.798 120.400 -1.025 0.000 2.352 112 D HA 0.045 4.685 4.640 0.000 0.000 0.232 112 D C 1.663 177.759 176.300 -0.340 0.000 1.055 112 D CA 0.571 54.223 54.000 -0.579 0.000 0.891 112 D CB -0.580 39.898 40.800 -0.537 0.000 0.897 112 D HN 0.674 nan 8.370 nan 0.000 0.529 113 G N 0.231 108.841 108.800 -0.317 0.000 2.159 113 G HA2 -0.284 3.677 3.960 0.000 0.000 0.256 113 G HA3 -0.284 3.677 3.960 0.000 0.000 0.256 113 G C 0.327 175.104 174.900 -0.204 0.000 0.977 113 G CA 0.431 45.431 45.100 -0.166 0.000 0.652 113 G HN 0.839 nan 8.290 nan 0.000 0.531 114 S N -0.818 114.720 115.700 -0.270 0.000 2.584 114 S HA 0.754 5.224 4.470 0.000 0.000 0.273 114 S C -0.004 174.362 174.600 -0.389 0.000 1.311 114 S CA -0.138 57.882 58.200 -0.301 0.000 1.034 114 S CB 2.667 65.713 63.200 -0.257 0.000 0.939 114 S HN 1.102 nan 8.310 nan 0.000 0.513 115 V N 3.789 123.342 119.914 -0.602 0.000 2.735 115 V HA 0.585 4.705 4.120 0.000 0.000 0.310 115 V C -0.313 175.357 176.094 -0.707 0.000 1.061 115 V CA -0.749 61.092 62.300 -0.765 0.000 0.913 115 V CB 1.765 32.833 31.823 -1.259 0.000 1.005 115 V HN 1.044 nan 8.190 nan 0.000 0.428 116 M N 4.926 124.265 119.600 -0.436 0.000 2.395 116 M HA 0.738 5.218 4.480 0.000 0.000 0.307 116 M C -2.358 173.917 176.300 -0.042 0.000 1.091 116 M CA -0.549 54.613 55.300 -0.230 0.000 0.919 116 M CB 2.022 34.537 32.600 -0.143 0.000 1.662 116 M HN 0.671 nan 8.290 nan 0.000 0.440 117 F N 6.313 126.191 119.950 -0.120 0.000 2.588 117 F HA 0.568 5.096 4.527 0.001 0.000 0.318 117 F C -1.818 173.986 175.800 0.006 0.000 1.155 117 F CA -1.039 56.952 58.000 -0.015 0.000 0.967 117 F CB 1.410 40.492 39.000 0.137 0.000 1.236 117 F HN 0.507 nan 8.300 nan 0.000 0.455 118 I N 7.810 128.139 120.570 -0.401 0.000 2.905 118 I HA 0.235 4.405 4.170 0.000 0.000 0.297 118 I C -2.491 173.314 176.117 -0.521 0.000 1.358 118 I CA -1.561 59.510 61.300 -0.383 0.000 0.975 118 I CB 0.846 38.713 38.000 -0.221 0.000 1.857 118 I HN 0.276 nan 8.210 nan 0.000 0.612 119 P HA 0.193 nan 4.420 nan 0.000 0.271 119 P C -0.173 176.977 177.300 -0.250 0.000 1.226 119 P CA 0.092 62.869 63.100 -0.539 0.000 0.765 119 P CB 1.376 32.733 31.700 -0.573 0.000 0.835 120 A N 4.506 127.213 122.820 -0.188 0.000 2.327 120 A HA 0.498 4.819 4.320 0.000 0.000 0.283 120 A C -0.072 177.383 177.584 -0.215 0.000 1.127 120 A CA -0.261 51.697 52.037 -0.132 0.000 0.810 120 A CB 0.492 19.453 19.000 -0.065 0.000 1.066 120 A HN 0.605 nan 8.150 nan 0.000 0.492 121 Q N 0.337 119.911 119.800 -0.377 0.000 2.377 121 Q HA 0.435 4.775 4.340 0.000 0.000 0.279 121 Q C -0.929 174.839 176.000 -0.386 0.000 1.049 121 Q CA -0.697 54.876 55.803 -0.384 0.000 0.825 121 Q CB 2.775 31.229 28.738 -0.473 0.000 1.401 121 Q HN 0.765 nan 8.270 nan 0.000 0.404 122 R N 2.002 122.401 120.500 -0.168 0.000 2.338 122 R HA 0.551 4.891 4.340 0.000 0.000 0.317 122 R C -1.620 174.700 176.300 0.033 0.000 0.968 122 R CA -0.606 55.457 56.100 -0.061 0.000 0.849 122 R CB 0.774 31.061 30.300 -0.021 0.000 1.128 122 R HN 0.574 nan 8.270 nan 0.000 0.448 123 L N 2.849 124.165 121.223 0.155 0.000 2.362 123 L HA 0.452 4.792 4.340 0.000 0.000 0.275 123 L C -1.205 175.820 176.870 0.259 0.000 0.998 123 L CA -0.005 54.983 54.840 0.247 0.000 0.820 123 L CB 2.346 44.671 42.059 0.443 0.000 1.270 123 L HN 0.501 nan 8.230 nan 0.000 0.415 124 S N 5.359 121.175 115.700 0.194 0.000 2.462 124 S HA 0.767 5.237 4.470 0.000 0.000 0.294 124 S C -0.743 173.991 174.600 0.223 0.000 1.144 124 S CA -0.346 57.952 58.200 0.163 0.000 1.088 124 S CB 0.521 63.758 63.200 0.062 0.000 1.009 124 S HN 0.539 nan 8.310 nan 0.000 0.484 125 F N -0.269 119.678 119.950 -0.005 0.000 2.643 125 F HA 0.671 5.199 4.527 0.000 0.000 0.314 125 F C -0.797 174.991 175.800 -0.021 0.000 1.096 125 F CA -1.672 56.314 58.000 -0.024 0.000 0.953 125 F CB 0.970 39.940 39.000 -0.051 0.000 1.345 125 F HN 0.272 nan 8.300 nan 0.000 0.468 126 M N 3.094 122.654 119.600 -0.067 0.000 2.307 126 M HA 0.306 4.786 4.480 0.000 0.000 0.346 126 M C -0.776 175.353 176.300 -0.285 0.000 1.552 126 M CA 0.222 55.436 55.300 -0.143 0.000 1.116 126 M CB 0.188 32.789 32.600 0.002 0.000 1.889 126 M HN 0.705 nan 8.290 nan 0.000 0.460 127 c N 4.089 122.477 118.600 -0.353 0.000 2.832 127 c HA 0.312 4.882 4.570 0.000 0.000 0.383 127 c C -1.186 172.816 174.090 -0.147 0.000 1.046 127 c CA -0.997 55.157 56.329 -0.291 0.000 1.242 127 c CB 1.325 43.464 42.510 -0.619 0.000 1.693 127 c HN 0.865 nan 8.230 nan 0.000 0.497 128 D N 6.779 127.141 120.400 -0.062 0.000 2.339 128 D HA 0.376 5.016 4.640 0.000 0.000 0.241 128 D C -1.341 174.941 176.300 -0.030 0.000 1.183 128 D CA -1.762 52.212 54.000 -0.042 0.000 0.859 128 D CB 1.552 42.334 40.800 -0.030 0.000 1.067 128 D HN 0.538 nan 8.370 nan 0.000 0.484 129 P HA 0.060 nan 4.420 nan 0.000 0.257 129 P C -0.195 177.051 177.300 -0.089 0.000 1.325 129 P CA -0.250 62.824 63.100 -0.042 0.000 0.850 129 P CB -0.164 31.549 31.700 0.023 0.000 1.324 130 T N 0.842 115.357 114.554 -0.065 0.000 2.866 130 T HA 0.287 4.638 4.350 0.000 0.000 0.293 130 T C 1.523 176.167 174.700 -0.094 0.000 1.005 130 T CA 1.571 63.635 62.100 -0.060 0.000 1.162 130 T CB -0.148 68.695 68.868 -0.042 0.000 0.968 130 T HN 0.394 nan 8.240 nan 0.000 0.530 131 G N 2.158 110.908 108.800 -0.083 0.000 2.218 131 G HA2 -0.285 3.675 3.960 0.000 0.000 0.216 131 G HA3 -0.285 3.675 3.960 0.000 0.000 0.216 131 G C 1.091 175.915 174.900 -0.126 0.000 0.994 131 G CA 0.113 45.155 45.100 -0.097 0.000 0.637 131 G HN 0.677 nan 8.290 nan 0.000 0.505 132 V N 2.339 122.158 119.914 -0.159 0.000 2.546 132 V HA -0.079 4.041 4.120 0.000 0.000 0.254 132 V C 2.028 178.114 176.094 -0.014 0.000 1.076 132 V CA 3.021 65.232 62.300 -0.148 0.000 1.087 132 V CB -0.206 31.558 31.823 -0.098 0.000 0.674 132 V HN 0.704 nan 8.190 nan 0.000 0.470 133 D N -0.378 120.020 120.400 -0.003 0.000 2.434 133 D HA 0.118 4.758 4.640 0.000 0.000 0.232 133 D C 0.440 176.736 176.300 -0.007 0.000 1.166 133 D CA 0.616 54.623 54.000 0.012 0.000 0.830 133 D CB -0.120 40.692 40.800 0.019 0.000 0.960 133 D HN 0.594 nan 8.370 nan 0.000 0.497 134 S N -1.620 114.067 115.700 -0.022 0.000 2.667 134 S HA 0.306 4.777 4.470 0.000 0.000 0.292 134 S C 0.845 175.429 174.600 -0.027 0.000 1.126 134 S CA -0.823 57.362 58.200 -0.024 0.000 0.881 134 S CB 2.355 65.536 63.200 -0.031 0.000 1.132 134 S HN 0.024 nan 8.310 nan 0.000 0.492 135 E N 0.615 120.802 120.200 -0.022 0.000 2.150 135 E HA -0.215 4.135 4.350 0.000 0.000 0.193 135 E C 1.272 177.856 176.600 -0.027 0.000 0.985 135 E CA 1.738 58.127 56.400 -0.019 0.000 0.814 135 E CB -0.259 29.432 29.700 -0.014 0.000 0.752 135 E HN 0.811 nan 8.360 nan 0.000 0.466 136 E N 0.248 120.427 120.200 -0.035 0.000 2.152 136 E HA 0.116 4.466 4.350 0.000 0.000 0.192 136 E C 1.190 177.749 176.600 -0.069 0.000 0.983 136 E CA 0.637 57.011 56.400 -0.043 0.000 0.818 136 E CB -0.376 29.300 29.700 -0.041 0.000 0.758 136 E HN 0.378 nan 8.360 nan 0.000 0.467 137 G N 0.577 109.321 108.800 -0.094 0.000 2.725 137 G HA2 0.035 3.995 3.960 0.000 0.000 0.220 137 G HA3 0.035 3.995 3.960 0.000 0.000 0.220 137 G C -0.197 174.554 174.900 -0.248 0.000 1.357 137 G CA -0.477 44.521 45.100 -0.170 0.000 0.866 137 G HN 0.797 nan 8.290 nan 0.000 0.548 138 A N -1.029 121.500 122.820 -0.486 0.000 2.294 138 A HA 0.932 5.252 4.320 0.000 0.000 0.330 138 A C 0.289 177.643 177.584 -0.383 0.000 1.133 138 A CA 0.633 52.364 52.037 -0.511 0.000 0.836 138 A CB 1.532 20.038 19.000 -0.824 0.000 1.190 138 A HN 1.624 nan 8.150 nan 0.000 0.492 139 T N 0.556 115.027 114.554 -0.139 0.000 2.881 139 T HA 0.560 4.910 4.350 0.000 0.000 0.290 139 T C -0.896 173.875 174.700 0.119 0.000 1.000 139 T CA -0.187 61.928 62.100 0.025 0.000 0.978 139 T CB 0.752 69.627 68.868 0.011 0.000 0.997 139 T HN 0.773 nan 8.240 nan 0.000 0.443 140 c N 2.034 120.778 118.600 0.241 0.000 3.080 140 c HA 1.017 5.587 4.570 0.000 0.000 0.307 140 c C -0.431 173.796 174.090 0.228 0.000 1.311 140 c CA -0.673 55.816 56.329 0.267 0.000 1.533 140 c CB 1.499 44.243 42.510 0.390 0.000 1.970 140 c HN 1.085 nan 8.230 nan 0.000 0.467 141 A N 0.495 123.454 122.820 0.232 0.000 2.549 141 A HA 0.872 5.192 4.320 0.000 0.000 0.297 141 A C -1.603 175.998 177.584 0.029 0.000 1.061 141 A CA -0.450 51.631 52.037 0.074 0.000 0.690 141 A CB 1.627 20.655 19.000 0.047 0.000 1.287 141 A HN 1.547 nan 8.150 nan 0.000 0.402 142 V N 2.027 121.820 119.914 -0.203 0.000 2.777 142 V HA 0.570 4.690 4.120 0.000 0.000 0.306 142 V C -1.127 174.727 176.094 -0.399 0.000 1.112 142 V CA -0.690 61.395 62.300 -0.358 0.000 0.917 142 V CB 1.959 33.308 31.823 -0.789 0.000 1.018 142 V HN 0.930 nan 8.190 nan 0.000 0.426 143 K N 5.581 125.764 120.400 -0.361 0.000 2.130 143 K HA 0.658 4.978 4.320 0.000 0.000 0.268 143 K C -1.492 174.650 176.600 -0.764 0.000 0.983 143 K CA -0.165 55.918 56.287 -0.341 0.000 0.893 143 K CB 1.624 34.060 32.500 -0.106 0.000 1.066 143 K HN 0.545 nan 8.250 nan 0.000 0.450 144 F N 0.270 119.952 119.950 -0.448 0.000 2.520 144 F HA 0.627 5.155 4.527 0.000 0.000 0.322 144 F C 0.649 176.197 175.800 -0.419 0.000 1.103 144 F CA -0.363 57.387 58.000 -0.416 0.000 0.926 144 F CB 2.533 41.508 39.000 -0.041 0.000 1.154 144 F HN 0.661 nan 8.300 nan 0.000 0.453 145 G N 0.335 108.974 108.800 -0.268 0.000 2.495 145 G HA2 0.379 4.339 3.960 0.000 0.000 0.294 145 G HA3 0.379 4.339 3.960 0.000 0.000 0.294 145 G C -1.633 173.464 174.900 0.328 0.000 1.397 145 G CA -0.896 44.244 45.100 0.067 0.000 0.790 145 G HN 0.590 nan 8.290 nan 0.000 0.486 146 S N -0.532 115.401 115.700 0.387 0.000 2.562 146 S HA 0.129 4.599 4.470 0.000 0.000 0.281 146 S C 0.978 175.892 174.600 0.523 0.000 1.333 146 S CA -0.044 58.411 58.200 0.426 0.000 1.052 146 S CB 0.289 63.739 63.200 0.417 0.000 0.884 146 S HN 0.585 nan 8.310 nan 0.000 0.506 147 W N 4.460 125.910 121.300 0.251 0.000 2.453 147 W HA -0.007 4.653 4.660 0.000 0.000 0.289 147 W C 1.329 177.879 176.519 0.052 0.000 1.215 147 W CA 1.380 58.808 57.345 0.137 0.000 1.297 147 W CB 0.077 29.584 29.460 0.079 0.000 1.113 147 W HN 0.725 nan 8.180 nan 0.000 0.551 148 V N -3.168 116.829 119.914 0.138 0.000 3.604 148 V HA 0.253 4.373 4.120 0.000 0.000 0.277 148 V C -0.422 175.582 176.094 -0.150 0.000 1.399 148 V CA -0.075 62.168 62.300 -0.095 0.000 1.034 148 V CB -0.825 30.902 31.823 -0.159 0.000 0.824 148 V HN -0.049 nan 8.190 nan 0.000 0.439 149 Y N 2.377 122.766 120.300 0.148 0.000 2.342 149 Y HA 0.711 5.261 4.550 0.000 0.000 0.334 149 Y C 1.042 176.988 175.900 0.077 0.000 1.067 149 Y CA -0.039 58.131 58.100 0.116 0.000 1.128 149 Y CB 1.726 40.269 38.460 0.138 0.000 1.200 149 Y HN 0.285 nan 8.280 nan 0.000 0.464 150 S N 0.758 116.524 115.700 0.109 0.000 2.661 150 S HA 0.307 4.777 4.470 0.000 0.000 0.265 150 S C 1.510 175.982 174.600 -0.213 0.000 1.225 150 S CA -0.198 57.804 58.200 -0.330 0.000 0.986 150 S CB 0.927 63.753 63.200 -0.623 0.000 1.008 150 S HN 0.928 nan 8.310 nan 0.000 0.565 151 G N -0.546 107.997 108.800 -0.428 0.000 2.498 151 G HA2 -0.043 3.917 3.960 0.000 0.000 0.219 151 G HA3 -0.043 3.917 3.960 0.000 0.000 0.219 151 G C 0.936 175.796 174.900 -0.066 0.000 1.119 151 G CA 0.152 45.114 45.100 -0.231 0.000 0.766 151 G HN 0.713 nan 8.290 nan 0.000 0.552 152 F N -0.003 119.883 119.950 -0.107 0.000 2.558 152 F HA 0.090 4.617 4.527 0.000 0.000 0.298 152 F C 2.522 178.304 175.800 -0.031 0.000 1.119 152 F CA 0.486 58.453 58.000 -0.056 0.000 1.451 152 F CB 0.424 39.393 39.000 -0.051 0.000 1.091 152 F HN 0.194 nan 8.300 nan 0.000 0.563 153 E N -0.101 120.195 120.200 0.159 0.000 2.256 153 E HA 0.239 4.589 4.350 0.000 0.000 0.198 153 E C 0.126 176.701 176.600 -0.042 0.000 0.908 153 E CA 0.486 56.918 56.400 0.053 0.000 0.915 153 E CB 0.764 30.539 29.700 0.125 0.000 0.890 153 E HN 0.124 nan 8.360 nan 0.000 0.484 154 I N 1.631 122.208 120.570 0.012 0.000 2.439 154 I HA 0.267 4.437 4.170 0.000 0.000 0.285 154 I C -0.948 175.203 176.117 0.057 0.000 1.021 154 I CA -0.882 60.430 61.300 0.021 0.000 1.091 154 I CB 1.659 39.696 38.000 0.062 0.000 1.242 154 I HN -0.039 nan 8.210 nan 0.000 0.439 155 D N 6.497 126.931 120.400 0.057 0.000 2.229 155 D HA 0.586 5.226 4.640 0.000 0.000 0.249 155 D C -0.825 175.523 176.300 0.080 0.000 1.027 155 D CA -0.126 53.911 54.000 0.062 0.000 0.923 155 D CB 1.615 42.450 40.800 0.058 0.000 1.174 155 D HN 0.288 nan 8.370 nan 0.000 0.443 156 L N 1.974 123.247 121.223 0.082 0.000 2.334 156 L HA 0.507 4.847 4.340 0.000 0.000 0.273 156 L C 0.216 177.132 176.870 0.076 0.000 1.013 156 L CA -0.855 54.039 54.840 0.091 0.000 0.816 156 L CB 1.792 43.913 42.059 0.104 0.000 1.278 156 L HN 0.228 nan 8.230 nan 0.000 0.431 157 K N 1.187 121.631 120.400 0.074 0.000 2.375 157 K HA 0.662 4.983 4.320 0.000 0.000 0.249 157 K C -0.968 175.666 176.600 0.056 0.000 0.942 157 K CA -0.412 55.911 56.287 0.061 0.000 0.806 157 K CB 2.341 34.874 32.500 0.056 0.000 1.227 157 K HN 0.741 nan 8.250 nan 0.000 0.430 158 T N -0.879 113.704 114.554 0.049 0.000 2.924 158 T HA 0.309 4.660 4.350 0.000 0.000 0.291 158 T C 0.125 174.844 174.700 0.031 0.000 1.045 158 T CA -0.747 61.379 62.100 0.042 0.000 1.015 158 T CB 1.455 70.354 68.868 0.052 0.000 1.103 158 T HN 0.464 nan 8.240 nan 0.000 0.496 159 D N 0.297 120.710 120.400 0.023 0.000 2.305 159 D HA 0.166 4.806 4.640 0.000 0.000 0.206 159 D C 0.667 176.978 176.300 0.018 0.000 0.974 159 D CA 0.942 54.953 54.000 0.018 0.000 0.871 159 D CB 0.592 41.399 40.800 0.011 0.000 0.947 159 D HN 0.699 nan 8.370 nan 0.000 0.516 160 T N -0.260 114.307 114.554 0.022 0.000 2.889 160 T HA 0.187 4.538 4.350 0.000 0.000 0.315 160 T C -1.048 173.668 174.700 0.026 0.000 1.291 160 T CA -0.723 61.389 62.100 0.020 0.000 1.028 160 T CB 1.722 70.600 68.868 0.016 0.000 1.235 160 T HN -0.159 nan 8.240 nan 0.000 0.491 161 D N 1.784 122.196 120.400 0.020 0.000 2.328 161 D HA 0.112 4.752 4.640 0.000 0.000 0.221 161 D C 0.130 176.436 176.300 0.010 0.000 1.072 161 D CA 0.040 54.051 54.000 0.018 0.000 0.850 161 D CB 0.264 41.073 40.800 0.015 0.000 0.922 161 D HN 0.250 nan 8.370 nan 0.000 0.516 162 Q N 0.875 120.682 119.800 0.011 0.000 2.303 162 Q HA 0.309 4.649 4.340 0.000 0.000 0.257 162 Q C -0.208 175.796 176.000 0.006 0.000 0.941 162 Q CA -0.776 55.028 55.803 0.003 0.000 0.931 162 Q CB 2.317 31.057 28.738 0.002 0.000 1.215 162 Q HN 0.027 nan 8.270 nan 0.000 0.437 163 V N 2.601 122.511 119.914 -0.006 0.000 2.655 163 V HA -0.067 4.053 4.120 0.000 0.000 0.300 163 V C 0.611 176.703 176.094 -0.004 0.000 1.044 163 V CA -0.020 62.278 62.300 -0.002 0.000 1.095 163 V CB 0.700 32.498 31.823 -0.041 0.000 0.952 163 V HN 0.636 nan 8.190 nan 0.000 0.485 164 D N 4.136 124.534 120.400 -0.002 0.000 2.338 164 D HA 0.151 4.791 4.640 0.000 0.000 0.255 164 D C 0.445 176.745 176.300 0.000 0.000 1.237 164 D CA 0.168 54.164 54.000 -0.007 0.000 0.883 164 D CB 0.948 41.737 40.800 -0.019 0.000 1.087 164 D HN 0.465 nan 8.370 nan 0.000 0.485 165 L N 2.954 124.188 121.223 0.018 0.000 2.728 165 L HA 0.021 4.361 4.340 0.000 0.000 0.238 165 L C 2.170 179.097 176.870 0.094 0.000 1.143 165 L CA -0.105 54.769 54.840 0.056 0.000 0.937 165 L CB 0.060 42.120 42.059 0.002 0.000 1.225 165 L HN 0.328 nan 8.230 nan 0.000 0.507 166 S N -1.854 113.885 115.700 0.065 0.000 2.474 166 S HA -0.085 4.385 4.470 0.000 0.000 0.235 166 S C 1.556 176.213 174.600 0.095 0.000 0.997 166 S CA 0.983 59.226 58.200 0.072 0.000 0.949 166 S CB -0.086 63.147 63.200 0.055 0.000 0.766 166 S HN 0.285 nan 8.310 nan 0.000 0.517 167 S N 0.263 116.023 115.700 0.100 0.000 2.575 167 S HA 0.331 4.801 4.470 0.000 0.000 0.237 167 S C -0.328 174.350 174.600 0.130 0.000 0.975 167 S CA -0.732 57.534 58.200 0.110 0.000 0.960 167 S CB -0.270 62.990 63.200 0.101 0.000 0.822 167 S HN 0.644 nan 8.310 nan 0.000 0.472 168 Y N 2.622 122.957 120.300 0.059 0.000 2.526 168 Y HA 0.158 4.708 4.550 0.000 0.000 0.330 168 Y C 0.084 176.068 175.900 0.141 0.000 1.156 168 Y CA -0.835 57.316 58.100 0.085 0.000 1.419 168 Y CB 0.130 38.624 38.460 0.058 0.000 1.250 168 Y HN 0.295 nan 8.280 nan 0.000 0.540 169 Y N 6.333 126.285 120.300 -0.581 0.000 2.677 169 Y HA 0.190 4.741 4.550 0.000 0.000 0.335 169 Y C 0.913 176.727 175.900 -0.144 0.000 1.162 169 Y CA -0.401 57.510 58.100 -0.315 0.000 1.483 169 Y CB 0.525 38.777 38.460 -0.346 0.000 1.209 169 Y HN 0.787 nan 8.280 nan 0.000 0.528 170 A N 3.609 126.279 122.820 -0.250 0.000 2.067 170 A HA -0.064 4.257 4.320 0.000 0.000 0.219 170 A C 1.664 178.993 177.584 -0.424 0.000 1.158 170 A CA 1.540 53.454 52.037 -0.205 0.000 0.661 170 A CB -0.286 18.660 19.000 -0.090 0.000 0.801 170 A HN 0.633 nan 8.150 nan 0.000 0.452 171 S N -0.226 114.838 115.700 -1.061 0.000 2.588 171 S HA 0.220 4.691 4.470 0.000 0.000 0.245 171 S C 0.525 174.674 174.600 -0.753 0.000 1.021 171 S CA -0.016 57.689 58.200 -0.825 0.000 1.006 171 S CB -0.070 62.788 63.200 -0.570 0.000 0.830 171 S HN 0.508 nan 8.310 nan 0.000 0.468 172 S N 1.890 117.226 115.700 -0.608 0.000 2.559 172 S HA 0.042 4.512 4.470 0.000 0.000 0.282 172 S C 1.421 176.008 174.600 -0.022 0.000 1.336 172 S CA -0.119 58.068 58.200 -0.022 0.000 1.037 172 S CB 0.406 63.683 63.200 0.128 0.000 0.853 172 S HN 0.195 nan 8.310 nan 0.000 0.523 173 K N 2.059 122.435 120.400 -0.041 0.000 2.280 173 K HA -0.033 4.287 4.320 0.000 0.000 0.202 173 K C -0.344 175.924 176.600 -0.553 0.000 1.047 173 K CA 1.211 57.300 56.287 -0.329 0.000 0.942 173 K CB -0.315 31.897 32.500 -0.479 0.000 0.739 173 K HN 0.652 nan 8.250 nan 0.000 0.457 174 Y N 0.946 121.365 120.300 0.199 0.000 2.409 174 Y HA 0.196 4.747 4.550 0.000 0.000 0.343 174 Y C 0.214 176.274 175.900 0.265 0.000 0.973 174 Y CA -1.514 56.737 58.100 0.251 0.000 1.064 174 Y CB 1.393 40.053 38.460 0.332 0.000 1.207 174 Y HN -0.026 nan 8.280 nan 0.000 0.452 175 E N 2.777 123.161 120.200 0.307 0.000 2.242 175 E HA 0.517 4.868 4.350 0.000 0.000 0.275 175 E C -1.064 175.588 176.600 0.086 0.000 1.002 175 E CA -0.779 55.719 56.400 0.163 0.000 0.841 175 E CB 1.516 31.272 29.700 0.094 0.000 1.109 175 E HN 0.363 nan 8.360 nan 0.000 0.394 176 I N 3.950 124.435 120.570 -0.142 0.000 2.342 176 I HA 0.064 4.234 4.170 0.000 0.000 0.291 176 I C 1.003 177.080 176.117 -0.065 0.000 1.010 176 I CA -0.431 60.778 61.300 -0.153 0.000 1.308 176 I CB 0.848 38.603 38.000 -0.409 0.000 1.400 176 I HN 0.795 nan 8.210 nan 0.000 0.488 177 L N 4.206 125.428 121.223 -0.002 0.000 2.253 177 L HA 0.074 4.415 4.340 0.000 0.000 0.205 177 L C 0.723 177.584 176.870 -0.015 0.000 1.078 177 L CA 0.595 55.432 54.840 -0.005 0.000 0.805 177 L CB -0.053 42.010 42.059 0.006 0.000 0.963 177 L HN 0.822 nan 8.230 nan 0.000 0.459 178 S N -1.202 114.492 115.700 -0.011 0.000 2.578 178 S HA 0.756 5.227 4.470 0.000 0.000 0.272 178 S C -1.216 173.371 174.600 -0.022 0.000 1.145 178 S CA -0.354 57.834 58.200 -0.020 0.000 0.835 178 S CB 2.183 65.376 63.200 -0.010 0.000 1.104 178 S HN 0.089 nan 8.310 nan 0.000 0.458 179 A N 1.568 124.365 122.820 -0.038 0.000 2.466 179 A HA 0.816 5.137 4.320 0.000 0.000 0.284 179 A C -0.245 177.310 177.584 -0.049 0.000 1.049 179 A CA -0.215 51.791 52.037 -0.051 0.000 0.760 179 A CB 1.010 19.963 19.000 -0.079 0.000 1.274 179 A HN 1.824 nan 8.150 nan 0.000 0.412 180 T N -0.113 114.410 114.554 -0.051 0.000 2.924 180 T HA 0.759 5.109 4.350 0.000 0.000 0.291 180 T C -0.683 173.980 174.700 -0.062 0.000 1.045 180 T CA -0.684 61.392 62.100 -0.040 0.000 1.015 180 T CB 1.616 70.472 68.868 -0.021 0.000 1.103 180 T HN 0.899 nan 8.240 nan 0.000 0.496 181 Q N 0.644 120.424 119.800 -0.033 0.000 2.303 181 Q HA 0.569 4.909 4.340 0.000 0.000 0.267 181 Q C -1.470 174.538 176.000 0.013 0.000 1.011 181 Q CA -0.870 54.916 55.803 -0.028 0.000 0.740 181 Q CB 1.519 30.276 28.738 0.031 0.000 1.250 181 Q HN 0.603 nan 8.270 nan 0.000 0.458 182 T N 2.243 116.804 114.554 0.011 0.000 2.809 182 T HA 0.350 4.700 4.350 0.000 0.000 0.284 182 T C -0.511 174.213 174.700 0.041 0.000 0.992 182 T CA -0.706 61.409 62.100 0.025 0.000 0.957 182 T CB 1.313 70.191 68.868 0.016 0.000 0.942 182 T HN 0.548 nan 8.240 nan 0.000 0.439 183 R N 2.982 123.512 120.500 0.050 0.000 2.489 183 R HA 0.173 4.513 4.340 0.000 0.000 0.287 183 R C -0.527 175.804 176.300 0.052 0.000 1.053 183 R CA 0.173 56.308 56.100 0.059 0.000 1.036 183 R CB 0.414 30.749 30.300 0.058 0.000 0.966 183 R HN 0.624 nan 8.270 nan 0.000 0.432 184 Q N 2.930 122.768 119.800 0.062 0.000 2.356 184 Q HA 0.397 4.737 4.340 0.000 0.000 0.270 184 Q C -1.350 174.686 176.000 0.060 0.000 1.058 184 Q CA -1.037 54.801 55.803 0.059 0.000 0.802 184 Q CB 3.006 31.786 28.738 0.071 0.000 1.303 184 Q HN 0.370 nan 8.270 nan 0.000 0.444 185 V N 3.217 123.152 119.914 0.034 0.000 2.448 185 V HA 0.436 4.556 4.120 0.000 0.000 0.295 185 V C -0.322 175.754 176.094 -0.030 0.000 1.025 185 V CA -0.524 61.776 62.300 -0.001 0.000 0.859 185 V CB 1.385 33.203 31.823 -0.008 0.000 0.988 185 V HN 0.771 nan 8.190 nan 0.000 0.431 186 Q N 3.093 122.831 119.800 -0.103 0.000 2.565 186 Q HA 0.661 5.001 4.340 0.000 0.000 0.294 186 Q C -1.790 173.957 176.000 -0.421 0.000 1.005 186 Q CA -1.100 54.591 55.803 -0.187 0.000 0.771 186 Q CB 2.618 31.218 28.738 -0.230 0.000 1.486 186 Q HN 0.749 nan 8.270 nan 0.000 0.422 187 H N -0.407 118.460 119.070 -0.339 0.000 2.524 187 H HA 0.557 5.113 4.556 0.000 0.000 0.353 187 H C -1.316 173.693 175.328 -0.533 0.000 1.136 187 H CA -0.316 55.578 56.048 -0.256 0.000 1.193 187 H CB 1.115 30.812 29.762 -0.109 0.000 1.558 187 H HN 0.463 nan 8.280 nan 0.000 0.515 188 Y N -0.479 119.885 120.300 0.106 0.000 2.534 188 Y HA 0.178 4.729 4.550 0.000 0.000 0.329 188 Y C 1.698 177.606 175.900 0.013 0.000 1.154 188 Y CA -0.577 57.518 58.100 -0.008 0.000 1.192 188 Y CB 1.410 39.775 38.460 -0.159 0.000 1.275 188 Y HN 0.732 nan 8.280 nan 0.000 0.491 189 S N -0.954 114.829 115.700 0.140 0.000 2.382 189 S HA -0.256 4.214 4.470 0.000 0.000 0.228 189 S C 1.964 176.601 174.600 0.061 0.000 1.027 189 S CA 1.314 59.556 58.200 0.071 0.000 0.991 189 S CB -1.331 61.895 63.200 0.044 0.000 0.823 189 S HN 0.921 nan 8.310 nan 0.000 0.469 190 C N 1.051 120.382 119.300 0.051 0.000 2.411 190 C HA 0.190 4.651 4.460 0.000 0.000 0.279 190 C C 1.136 176.162 174.990 0.059 0.000 1.288 190 C CA -0.947 58.087 59.018 0.026 0.000 1.764 190 C CB -2.010 25.712 27.740 -0.030 0.000 1.974 190 C HN 0.647 nan 8.230 nan 0.000 0.498 191 C N 0.241 119.607 119.300 0.110 0.000 2.880 191 C HA 0.491 4.951 4.460 0.000 0.000 0.320 191 C C -1.179 173.921 174.990 0.183 0.000 1.176 191 C CA -0.571 58.540 59.018 0.155 0.000 1.390 191 C CB 1.620 29.503 27.740 0.239 0.000 1.846 191 C HN 0.306 nan 8.230 nan 0.000 0.478 192 P HA -0.050 nan 4.420 nan 0.000 0.222 192 P C 0.305 177.709 177.300 0.173 0.000 1.153 192 P CA 1.236 64.435 63.100 0.164 0.000 0.798 192 P CB 0.159 31.949 31.700 0.150 0.000 0.796 193 E N 2.359 122.584 120.200 0.043 0.000 2.390 193 E HA 0.194 4.544 4.350 0.000 0.000 0.261 193 E C -2.400 173.877 176.600 -0.537 0.000 1.076 193 E CA -2.378 53.780 56.400 -0.403 0.000 0.905 193 E CB -0.195 29.188 29.700 -0.529 0.000 0.984 193 E HN 0.160 nan 8.360 nan 0.000 0.427 194 P HA 0.176 nan 4.420 nan 0.000 0.277 194 P C -1.272 175.563 177.300 -0.775 0.000 1.240 194 P CA -0.197 62.389 63.100 -0.857 0.000 0.798 194 P CB 0.267 31.567 31.700 -0.668 0.000 0.979 195 Y N 0.991 121.121 120.300 -0.284 0.000 2.429 195 Y HA 0.464 5.014 4.550 0.000 0.000 0.342 195 Y C 0.443 176.345 175.900 0.002 0.000 1.004 195 Y CA -0.823 57.250 58.100 -0.044 0.000 1.075 195 Y CB 1.732 40.295 38.460 0.172 0.000 1.214 195 Y HN 0.107 nan 8.280 nan 0.000 0.455 196 I N 2.817 123.497 120.570 0.183 0.000 2.545 196 I HA 0.396 4.566 4.170 0.000 0.000 0.292 196 I C -0.988 175.255 176.117 0.211 0.000 1.040 196 I CA -0.959 60.426 61.300 0.141 0.000 1.068 196 I CB 1.428 39.476 38.000 0.080 0.000 1.251 196 I HN 0.740 nan 8.210 nan 0.000 0.424 197 D N 3.841 124.346 120.400 0.175 0.000 2.579 197 D HA 0.623 5.264 4.640 0.000 0.000 0.257 197 D C -1.316 175.047 176.300 0.105 0.000 1.176 197 D CA -0.641 53.442 54.000 0.139 0.000 0.914 197 D CB 2.154 43.042 40.800 0.145 0.000 1.431 197 D HN 0.124 nan 8.370 nan 0.000 0.454 198 V N 1.036 121.011 119.914 0.102 0.000 2.409 198 V HA 0.440 4.560 4.120 0.000 0.000 0.291 198 V C -0.642 175.490 176.094 0.064 0.000 1.020 198 V CA -0.814 61.551 62.300 0.109 0.000 0.848 198 V CB 1.103 33.037 31.823 0.184 0.000 0.990 198 V HN 0.624 nan 8.190 nan 0.000 0.430 199 N N 4.129 122.842 118.700 0.020 0.000 2.426 199 N HA 0.362 5.102 4.740 0.000 0.000 0.257 199 N C -0.911 174.551 175.510 -0.079 0.000 1.002 199 N CA -0.379 52.656 53.050 -0.025 0.000 0.942 199 N CB 1.272 39.759 38.487 -0.001 0.000 1.112 199 N HN 0.588 nan 8.380 nan 0.000 0.499 200 L N 5.122 126.252 121.223 -0.154 0.000 2.260 200 L HA 0.506 4.846 4.340 0.000 0.000 0.289 200 L C -1.236 175.532 176.870 -0.171 0.000 1.057 200 L CA -0.418 54.271 54.840 -0.252 0.000 0.811 200 L CB 0.851 42.632 42.059 -0.464 0.000 1.184 200 L HN 0.277 nan 8.230 nan 0.000 0.429 201 V N 6.177 126.026 119.914 -0.108 0.000 2.409 201 V HA 0.529 4.649 4.120 0.000 0.000 0.291 201 V C -0.449 175.634 176.094 -0.018 0.000 1.020 201 V CA -0.623 61.653 62.300 -0.039 0.000 0.848 201 V CB 1.778 33.595 31.823 -0.010 0.000 0.990 201 V HN 0.505 nan 8.190 nan 0.000 0.430 202 V N 5.492 125.431 119.914 0.042 0.000 2.487 202 V HA 0.486 4.606 4.120 0.000 0.000 0.298 202 V C -0.171 176.061 176.094 0.229 0.000 1.028 202 V CA -0.925 61.426 62.300 0.085 0.000 0.860 202 V CB 1.960 33.803 31.823 0.033 0.000 0.991 202 V HN 0.797 nan 8.190 nan 0.000 0.427 203 K N 5.597 126.101 120.400 0.174 0.000 2.235 203 K HA 0.764 5.084 4.320 0.000 0.000 0.266 203 K C -1.054 175.680 176.600 0.223 0.000 0.980 203 K CA -0.323 56.058 56.287 0.155 0.000 0.849 203 K CB 1.855 34.380 32.500 0.041 0.000 1.098 203 K HN 0.654 nan 8.250 nan 0.000 0.445 204 F N -0.134 119.810 119.950 -0.010 0.000 2.645 204 F HA 0.653 5.180 4.527 0.000 0.000 0.310 204 F C -1.100 174.735 175.800 0.058 0.000 1.102 204 F CA -1.347 56.661 58.000 0.014 0.000 0.952 204 F CB 1.492 40.499 39.000 0.012 0.000 1.326 204 F HN 0.464 nan 8.300 nan 0.000 0.456 205 R N 0.225 120.832 120.500 0.178 0.000 2.710 205 R HA 0.427 4.767 4.340 0.000 0.000 0.270 205 R C -1.685 174.797 176.300 0.303 0.000 1.021 205 R CA -1.014 55.156 56.100 0.118 0.000 0.889 205 R CB 1.731 32.041 30.300 0.018 0.000 1.243 205 R HN 0.792 nan 8.270 nan 0.000 0.464 206 E N 2.118 122.470 120.200 0.254 0.000 2.529 206 E HA -0.078 4.273 4.350 0.000 0.000 0.259 206 E C -0.059 176.561 176.600 0.034 0.000 0.966 206 E CA 0.332 56.790 56.400 0.097 0.000 0.937 206 E CB 0.757 30.482 29.700 0.041 0.000 0.923 206 E HN 0.278 nan 8.360 nan 0.000 0.468 207 R N 0.000 120.483 120.500 -0.028 0.000 2.786 207 R HA 0.000 4.340 4.340 0.000 0.000 0.208 207 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 207 R CB 0.000 30.280 30.300 -0.034 0.000 0.687 207 R HN 0.000 nan 8.270 nan 0.000 0.535