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 2wn9_1_B DATA FIRST_RESID -3 DATA SEQUENCE DDKLHSQANL MRLKSDLFNR SPMYPGPTKD DPLTVTLGFT LQDIVKADSS DATA SEQUENCE TNEVDLVYYE QQRWKLNSLM WDPNEYGNIT DFRTSAADIW TPDITAYSST DATA SEQUENCE RPVQVLSPQI AVVTHDGSVM FIPAQRLSFM cDPTGVDSEE GATcAVKFGS DATA SEQUENCE WVYSGFEIDL KTDTDQVDLS SYYASSKYEI LSATQTRQVQ HYSCCPEPYI DATA SEQUENCE DVNLVVKFRE R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -3 D HA 0.000 nan 4.640 nan 0.000 0.175 -3 D C 0.000 176.324 176.300 0.041 0.000 2.045 -3 D CA 0.000 54.013 54.000 0.022 0.000 0.868 -3 D CB 0.000 40.800 40.800 0.000 0.000 0.688 -2 D N 1.237 121.656 120.400 0.031 0.000 2.117 -2 D HA -0.097 4.544 4.640 0.001 0.000 0.197 -2 D C 1.586 177.929 176.300 0.071 0.000 0.987 -2 D CA 0.994 55.024 54.000 0.049 0.000 0.829 -2 D CB 0.191 41.009 40.800 0.030 0.000 0.961 -2 D HN 0.266 nan 8.370 nan 0.000 0.460 -1 K N 0.300 120.729 120.400 0.048 0.000 2.155 -1 K HA 0.010 4.330 4.320 0.001 0.000 0.203 -1 K C 2.373 178.997 176.600 0.040 0.000 1.052 -1 K CA 0.304 56.615 56.287 0.039 0.000 0.948 -1 K CB 0.049 32.564 32.500 0.025 0.000 0.728 -1 K HN 0.138 nan 8.250 nan 0.000 0.448 0 L N 0.082 121.334 121.223 0.049 0.000 2.056 0 L HA -0.176 4.165 4.340 0.001 0.000 0.207 0 L C 2.647 179.556 176.870 0.065 0.000 1.078 0 L CA 1.174 56.041 54.840 0.045 0.000 0.749 0 L CB -0.576 41.510 42.059 0.046 0.000 0.901 0 L HN 0.359 nan 8.230 nan 0.000 0.433 1 H N -0.176 118.890 119.070 -0.007 0.000 2.389 1 H HA -0.139 4.418 4.556 0.001 0.000 0.299 1 H C 2.496 177.821 175.328 -0.005 0.000 1.081 1 H CA 1.630 57.673 56.048 -0.007 0.000 1.345 1 H CB 0.439 30.197 29.762 -0.006 0.000 1.393 1 H HN 0.381 nan 8.280 nan 0.000 0.520 2 S N 0.178 115.901 115.700 0.039 0.000 2.368 2 S HA -0.175 4.295 4.470 0.001 0.000 0.225 2 S C 2.016 176.584 174.600 -0.052 0.000 1.030 2 S CA 1.203 59.400 58.200 -0.006 0.000 0.999 2 S CB -0.287 62.932 63.200 0.032 0.000 0.844 2 S HN 0.512 nan 8.310 nan 0.000 0.459 3 Q N 1.048 120.824 119.800 -0.039 0.000 2.079 3 Q HA 0.051 4.392 4.340 0.001 0.000 0.200 3 Q C 2.683 178.628 176.000 -0.090 0.000 0.974 3 Q CA 1.381 57.151 55.803 -0.054 0.000 0.840 3 Q CB -0.566 28.153 28.738 -0.031 0.000 0.898 3 Q HN 0.782 nan 8.270 nan 0.000 0.430 4 A N 1.643 124.400 122.820 -0.105 0.000 1.908 4 A HA -0.231 4.089 4.320 0.001 0.000 0.218 4 A C 1.818 179.295 177.584 -0.178 0.000 1.181 4 A CA 1.597 53.552 52.037 -0.136 0.000 0.627 4 A CB -0.531 18.381 19.000 -0.146 0.000 0.818 4 A HN 0.297 nan 8.150 nan 0.000 0.445 5 N N -0.291 118.271 118.700 -0.230 0.000 2.120 5 N HA -0.140 4.600 4.740 0.001 0.000 0.188 5 N C 1.640 177.066 175.510 -0.141 0.000 1.024 5 N CA 1.576 54.525 53.050 -0.169 0.000 0.852 5 N CB -0.525 37.870 38.487 -0.153 0.000 1.003 5 N HN 0.417 nan 8.380 nan 0.000 0.424 6 L N 1.130 122.249 121.223 -0.174 0.000 2.056 6 L HA 0.018 4.359 4.340 0.001 0.000 0.207 6 L C 2.182 178.858 176.870 -0.323 0.000 1.078 6 L CA 1.379 56.059 54.840 -0.267 0.000 0.749 6 L CB -0.580 41.368 42.059 -0.185 0.000 0.901 6 L HN 0.103 nan 8.230 nan 0.000 0.433 7 M N -1.092 118.379 119.600 -0.214 0.000 2.117 7 M HA -0.221 4.259 4.480 0.001 0.000 0.262 7 M C 2.461 178.640 176.300 -0.201 0.000 1.065 7 M CA 1.821 57.009 55.300 -0.188 0.000 1.114 7 M CB -0.350 32.181 32.600 -0.117 0.000 1.361 7 M HN 0.220 nan 8.290 nan 0.000 0.408 8 R N 0.559 120.960 120.500 -0.165 0.000 2.081 8 R HA -0.179 4.161 4.340 0.001 0.000 0.235 8 R C 2.127 178.314 176.300 -0.188 0.000 1.131 8 R CA 1.356 57.390 56.100 -0.110 0.000 0.960 8 R CB -0.352 29.935 30.300 -0.022 0.000 0.856 8 R HN 0.257 nan 8.270 nan 0.000 0.436 9 L N 1.503 122.500 121.223 -0.377 0.000 1.989 9 L HA -0.184 4.157 4.340 0.001 0.000 0.211 9 L C 1.764 178.115 176.870 -0.865 0.000 1.071 9 L CA 1.957 56.261 54.840 -0.893 0.000 0.749 9 L CB -0.417 40.887 42.059 -1.258 0.000 0.890 9 L HN 0.083 nan 8.230 nan 0.000 0.431 10 K N -0.779 119.122 120.400 -0.832 0.000 2.063 10 K HA -0.180 4.140 4.320 0.001 0.000 0.208 10 K C 2.331 178.614 176.600 -0.528 0.000 1.048 10 K CA 1.554 57.327 56.287 -0.857 0.000 0.928 10 K CB -0.462 31.711 32.500 -0.546 0.000 0.713 10 K HN 0.510 nan 8.250 nan 0.000 0.442 11 S N 1.591 117.114 115.700 -0.296 0.000 2.359 11 S HA -0.219 4.251 4.470 0.001 0.000 0.223 11 S C 1.537 176.048 174.600 -0.148 0.000 1.039 11 S CA 1.976 60.091 58.200 -0.143 0.000 1.042 11 S CB -0.348 62.794 63.200 -0.096 0.000 0.915 11 S HN 0.181 nan 8.310 nan 0.000 0.439 12 D N 1.131 121.415 120.400 -0.194 0.000 2.149 12 D HA -0.034 4.606 4.640 0.001 0.000 0.198 12 D C 1.979 178.180 176.300 -0.164 0.000 0.990 12 D CA 1.096 55.019 54.000 -0.128 0.000 0.839 12 D CB -0.411 40.348 40.800 -0.069 0.000 0.948 12 D HN 0.419 nan 8.370 nan 0.000 0.460 13 L N -0.756 120.246 121.223 -0.368 0.000 2.095 13 L HA -0.087 4.254 4.340 0.001 0.000 0.204 13 L C 1.994 178.791 176.870 -0.122 0.000 1.080 13 L CA 0.728 55.355 54.840 -0.356 0.000 0.759 13 L CB -0.130 41.505 42.059 -0.707 0.000 0.914 13 L HN -0.024 nan 8.230 nan 0.000 0.439 14 F N -0.482 119.453 119.950 -0.026 0.000 2.298 14 F HA 0.054 4.581 4.527 0.001 0.000 0.282 14 F C 2.243 178.048 175.800 0.007 0.000 1.045 14 F CA 0.442 58.446 58.000 0.006 0.000 1.280 14 F CB -1.098 37.896 39.000 -0.010 0.000 1.114 14 F HN 0.008 nan 8.300 nan 0.000 0.546 15 N N 0.041 118.851 118.700 0.183 0.000 2.396 15 N HA -0.065 4.676 4.740 0.001 0.000 0.180 15 N C 0.984 176.535 175.510 0.068 0.000 1.028 15 N CA 0.499 53.610 53.050 0.102 0.000 0.893 15 N CB -0.029 38.493 38.487 0.059 0.000 0.967 15 N HN 0.180 nan 8.380 nan 0.000 0.440 16 R N 0.054 120.587 120.500 0.055 0.000 2.577 16 R HA 0.294 4.635 4.340 0.001 0.000 0.344 16 R C -0.688 175.643 176.300 0.052 0.000 1.037 16 R CA -0.054 56.070 56.100 0.040 0.000 1.102 16 R CB 0.958 31.269 30.300 0.019 0.000 1.313 16 R HN -0.046 nan 8.270 nan 0.000 0.561 17 S N 1.065 116.811 115.700 0.077 0.000 2.548 17 S HA 0.470 4.940 4.470 0.001 0.000 0.286 17 S C -2.609 172.050 174.600 0.097 0.000 1.098 17 S CA -1.293 56.959 58.200 0.085 0.000 0.930 17 S CB 2.262 65.520 63.200 0.097 0.000 1.070 17 S HN -0.030 nan 8.310 nan 0.000 0.480 18 P HA 0.244 nan 4.420 nan 0.000 0.276 18 P C -0.505 176.860 177.300 0.109 0.000 1.235 18 P CA -0.204 62.946 63.100 0.083 0.000 0.772 18 P CB 0.151 31.888 31.700 0.063 0.000 0.871 19 M N 2.397 122.064 119.600 0.112 0.000 2.248 19 M HA -0.061 4.420 4.480 0.001 0.000 0.343 19 M C 0.353 176.746 176.300 0.156 0.000 1.243 19 M CA 0.334 55.723 55.300 0.149 0.000 1.025 19 M CB -0.289 32.388 32.600 0.127 0.000 1.759 19 M HN 0.374 nan 8.290 nan 0.000 0.452 20 Y N 7.027 127.369 120.300 0.069 0.000 2.632 20 Y HA 0.096 4.646 4.550 0.001 0.000 0.329 20 Y C -1.427 174.447 175.900 -0.043 0.000 1.174 20 Y CA -1.518 56.577 58.100 -0.009 0.000 1.469 20 Y CB 0.373 38.814 38.460 -0.033 0.000 1.242 20 Y HN 0.446 nan 8.280 nan 0.000 0.540 21 P HA 0.243 nan 4.420 nan 0.000 0.257 21 P C 0.137 177.080 177.300 -0.594 0.000 1.281 21 P CA 0.932 63.801 63.100 -0.384 0.000 0.826 21 P CB -0.056 31.503 31.700 -0.236 0.000 1.237 22 G N 1.499 109.416 108.800 -1.471 0.000 2.707 22 G HA2 -0.104 3.856 3.960 0.001 0.000 0.686 22 G HA3 -0.104 3.856 3.960 0.001 0.000 0.686 22 G C -3.168 171.112 174.900 -1.034 0.000 1.315 22 G CA -0.812 43.492 45.100 -1.327 0.000 0.832 22 G HN 0.087 nan 8.290 nan 0.000 0.573 23 P HA 0.485 nan 4.420 nan 0.000 0.274 23 P C 0.331 177.527 177.300 -0.173 0.000 1.246 23 P CA 0.644 63.520 63.100 -0.374 0.000 0.795 23 P CB 1.207 32.673 31.700 -0.390 0.000 1.006 24 T N -3.292 111.215 114.554 -0.079 0.000 2.812 24 T HA 0.381 4.732 4.350 0.001 0.000 0.294 24 T C 1.006 175.716 174.700 0.018 0.000 1.159 24 T CA -0.830 61.273 62.100 0.005 0.000 1.008 24 T CB 1.392 70.252 68.868 -0.014 0.000 1.289 24 T HN 0.133 nan 8.240 nan 0.000 0.514 25 K N 0.090 120.513 120.400 0.038 0.000 2.103 25 K HA -0.101 4.220 4.320 0.001 0.000 0.207 25 K C 1.333 177.918 176.600 -0.026 0.000 1.048 25 K CA 1.876 58.174 56.287 0.017 0.000 0.930 25 K CB -0.130 32.379 32.500 0.014 0.000 0.716 25 K HN 0.525 nan 8.250 nan 0.000 0.444 26 D N 0.132 120.519 120.400 -0.021 0.000 2.317 26 D HA -0.080 4.561 4.640 0.001 0.000 0.211 26 D C 0.059 176.346 176.300 -0.021 0.000 0.966 26 D CA 0.983 54.966 54.000 -0.027 0.000 0.876 26 D CB 0.177 40.965 40.800 -0.020 0.000 0.927 26 D HN 0.130 nan 8.370 nan 0.000 0.519 27 D N 0.172 120.561 120.400 -0.017 0.000 2.772 27 D HA 0.148 4.789 4.640 0.001 0.000 0.326 27 D C -2.689 173.603 176.300 -0.014 0.000 1.207 27 D CA -1.861 52.134 54.000 -0.008 0.000 0.777 27 D CB 1.049 41.850 40.800 0.001 0.000 1.169 27 D HN -0.113 nan 8.370 nan 0.000 0.506 28 P HA 0.257 nan 4.420 nan 0.000 0.274 28 P C -0.748 176.551 177.300 -0.003 0.000 1.231 28 P CA -0.739 62.357 63.100 -0.006 0.000 0.790 28 P CB 1.311 33.023 31.700 0.019 0.000 0.951 29 L N 1.843 123.059 121.223 -0.012 0.000 2.341 29 L HA 0.440 4.780 4.340 0.001 0.000 0.278 29 L C -0.389 176.513 176.870 0.054 0.000 1.005 29 L CA -0.066 54.783 54.840 0.015 0.000 0.818 29 L CB 1.572 43.611 42.059 -0.033 0.000 1.259 29 L HN 0.254 nan 8.230 nan 0.000 0.418 30 T N 4.254 118.858 114.554 0.084 0.000 2.771 30 T HA 0.528 4.878 4.350 0.001 0.000 0.291 30 T C -0.381 174.411 174.700 0.154 0.000 0.954 30 T CA -0.310 61.849 62.100 0.099 0.000 1.045 30 T CB 0.916 69.832 68.868 0.080 0.000 0.917 30 T HN 0.345 nan 8.240 nan 0.000 0.484 31 V N 4.107 124.108 119.914 0.146 0.000 2.417 31 V HA 0.388 4.508 4.120 0.001 0.000 0.291 31 V C 0.411 176.586 176.094 0.134 0.000 1.024 31 V CA -0.781 61.634 62.300 0.191 0.000 0.861 31 V CB 1.808 33.724 31.823 0.155 0.000 0.985 31 V HN 0.927 nan 8.190 nan 0.000 0.436 32 T N 6.465 121.099 114.554 0.134 0.000 2.767 32 T HA 0.595 4.945 4.350 0.001 0.000 0.288 32 T C -0.599 174.117 174.700 0.027 0.000 0.963 32 T CA -0.192 61.947 62.100 0.066 0.000 1.019 32 T CB 1.113 70.007 68.868 0.044 0.000 0.923 32 T HN 0.331 nan 8.240 nan 0.000 0.468 33 L N 3.140 124.344 121.223 -0.031 0.000 2.346 33 L HA 0.875 5.215 4.340 0.001 0.000 0.274 33 L C 0.005 176.744 176.870 -0.218 0.000 1.007 33 L CA -0.030 54.716 54.840 -0.156 0.000 0.818 33 L CB 1.612 43.583 42.059 -0.147 0.000 1.284 33 L HN 0.786 nan 8.230 nan 0.000 0.424 34 G N 2.754 111.322 108.800 -0.385 0.000 2.733 34 G HA2 0.584 4.545 3.960 0.001 0.000 0.297 34 G HA3 0.584 4.545 3.960 0.001 0.000 0.297 34 G C -1.921 172.638 174.900 -0.568 0.000 1.422 34 G CA -0.391 44.514 45.100 -0.323 0.000 0.942 34 G HN 0.279 nan 8.290 nan 0.000 0.510 35 F N 0.260 120.133 119.950 -0.129 0.000 2.480 35 F HA 0.628 5.156 4.527 0.001 0.000 0.329 35 F C 0.579 176.342 175.800 -0.062 0.000 1.091 35 F CA -0.586 57.331 58.000 -0.138 0.000 0.972 35 F CB 3.001 41.834 39.000 -0.278 0.000 1.150 35 F HN 0.227 nan 8.300 nan 0.000 0.467 36 T N 4.364 119.011 114.554 0.155 0.000 2.864 36 T HA 0.340 4.690 4.350 0.001 0.000 0.310 36 T C -0.963 173.758 174.700 0.035 0.000 1.040 36 T CA -0.387 61.747 62.100 0.057 0.000 0.977 36 T CB 0.541 69.412 68.868 0.006 0.000 0.976 36 T HN 0.316 nan 8.240 nan 0.000 0.459 37 L N 3.934 125.203 121.223 0.078 0.000 2.281 37 L HA 0.388 4.729 4.340 0.001 0.000 0.285 37 L C 1.226 178.174 176.870 0.130 0.000 1.074 37 L CA 0.357 55.281 54.840 0.139 0.000 0.817 37 L CB 1.053 43.209 42.059 0.162 0.000 1.168 37 L HN 0.669 nan 8.230 nan 0.000 0.434 38 Q N 2.031 121.817 119.800 -0.024 0.000 2.349 38 Q HA 0.127 4.468 4.340 0.001 0.000 0.209 38 Q C -0.611 175.188 176.000 -0.335 0.000 0.920 38 Q CA 0.418 56.111 55.803 -0.183 0.000 0.901 38 Q CB 0.643 29.191 28.738 -0.318 0.000 1.021 38 Q HN 0.790 nan 8.270 nan 0.000 0.519 39 D N -0.975 119.329 120.400 -0.160 0.000 2.787 39 D HA 0.250 4.891 4.640 0.001 0.000 0.215 39 D C -1.558 174.797 176.300 0.093 0.000 1.246 39 D CA -0.416 53.464 54.000 -0.200 0.000 0.798 39 D CB 1.380 42.088 40.800 -0.155 0.000 1.649 39 D HN 0.097 nan 8.370 nan 0.000 0.507 40 I N 3.875 124.577 120.570 0.221 0.000 2.291 40 I HA 0.133 4.303 4.170 0.001 0.000 0.292 40 I C 1.818 178.068 176.117 0.222 0.000 1.064 40 I CA -0.527 60.855 61.300 0.137 0.000 1.269 40 I CB 1.271 39.236 38.000 -0.058 0.000 1.418 40 I HN 0.347 nan 8.210 nan 0.000 0.485 41 V N 2.611 122.608 119.914 0.139 0.000 2.446 41 V HA 0.157 4.278 4.120 0.001 0.000 0.244 41 V C 0.771 176.994 176.094 0.215 0.000 1.039 41 V CA 0.821 63.212 62.300 0.151 0.000 1.045 41 V CB -0.385 31.483 31.823 0.074 0.000 0.681 41 V HN 0.743 nan 8.190 nan 0.000 0.459 42 K N 0.149 120.643 120.400 0.157 0.000 2.525 42 K HA 0.722 5.042 4.320 0.001 0.000 0.254 42 K C -1.665 174.955 176.600 0.033 0.000 0.934 42 K CA -0.098 56.280 56.287 0.153 0.000 0.802 42 K CB 2.233 34.785 32.500 0.087 0.000 1.295 42 K HN 0.408 nan 8.250 nan 0.000 0.433 43 A N 3.215 126.073 122.820 0.063 0.000 2.340 43 A HA 0.300 4.620 4.320 0.001 0.000 0.297 43 A C -1.481 176.125 177.584 0.038 0.000 1.195 43 A CA -0.603 51.416 52.037 -0.029 0.000 0.769 43 A CB 1.023 19.957 19.000 -0.109 0.000 1.163 43 A HN 0.659 nan 8.150 nan 0.000 0.472 44 D N 2.714 123.111 120.400 -0.004 0.000 2.443 44 D HA 0.235 4.876 4.640 0.001 0.000 0.221 44 D C 1.300 177.597 176.300 -0.006 0.000 1.097 44 D CA 0.377 54.381 54.000 0.007 0.000 0.865 44 D CB 1.222 42.018 40.800 -0.005 0.000 1.034 44 D HN 0.436 nan 8.370 nan 0.000 0.511 45 S N 1.514 117.221 115.700 0.011 0.000 2.561 45 S HA -0.128 4.342 4.470 0.001 0.000 0.225 45 S C 1.702 176.300 174.600 -0.003 0.000 0.977 45 S CA 0.796 58.997 58.200 0.001 0.000 0.926 45 S CB -0.141 63.065 63.200 0.011 0.000 0.769 45 S HN 0.349 nan 8.310 nan 0.000 0.533 46 S N 1.619 117.319 115.700 -0.000 0.000 2.446 46 S HA -0.037 4.433 4.470 0.001 0.000 0.225 46 S C 1.729 176.324 174.600 -0.008 0.000 1.016 46 S CA 0.929 59.128 58.200 -0.002 0.000 0.943 46 S CB -0.818 62.384 63.200 0.003 0.000 0.786 46 S HN 0.757 nan 8.310 nan 0.000 0.508 47 T N -2.442 112.103 114.554 -0.015 0.000 3.004 47 T HA 0.293 4.644 4.350 0.001 0.000 0.266 47 T C 0.074 174.752 174.700 -0.036 0.000 0.986 47 T CA -0.195 61.892 62.100 -0.021 0.000 0.902 47 T CB -0.414 68.442 68.868 -0.020 0.000 1.118 47 T HN 0.212 nan 8.240 nan 0.000 0.522 48 N N 2.244 120.918 118.700 -0.045 0.000 2.696 48 N HA -0.126 4.614 4.740 0.001 0.000 0.256 48 N C -1.029 174.411 175.510 -0.117 0.000 1.031 48 N CA 0.821 53.829 53.050 -0.070 0.000 0.730 48 N CB -1.276 37.178 38.487 -0.054 0.000 0.894 48 N HN 0.765 nan 8.380 nan 0.000 0.544 49 E N -0.663 119.461 120.200 -0.128 0.000 2.248 49 E HA 0.639 4.989 4.350 0.001 0.000 0.267 49 E C -0.564 175.902 176.600 -0.224 0.000 0.877 49 E CA -0.867 55.420 56.400 -0.188 0.000 0.759 49 E CB 2.283 31.922 29.700 -0.101 0.000 1.182 49 E HN -0.028 nan 8.360 nan 0.000 0.418 50 V N 2.255 121.923 119.914 -0.411 0.000 2.680 50 V HA 0.328 4.448 4.120 0.001 0.000 0.309 50 V C -0.980 175.031 176.094 -0.139 0.000 1.052 50 V CA -0.903 61.205 62.300 -0.320 0.000 0.908 50 V CB 2.155 33.725 31.823 -0.421 0.000 1.001 50 V HN 0.639 nan 8.190 nan 0.000 0.431 51 D N 3.760 124.155 120.400 -0.007 0.000 2.344 51 D HA 0.632 5.272 4.640 0.001 0.000 0.239 51 D C -0.660 175.718 176.300 0.130 0.000 1.064 51 D CA -0.041 54.017 54.000 0.098 0.000 0.829 51 D CB 1.613 42.450 40.800 0.062 0.000 1.129 51 D HN 0.293 nan 8.370 nan 0.000 0.506 52 L N 1.354 122.710 121.223 0.223 0.000 2.334 52 L HA 0.646 4.986 4.340 0.001 0.000 0.273 52 L C -0.437 176.543 176.870 0.183 0.000 1.013 52 L CA -1.253 53.719 54.840 0.219 0.000 0.816 52 L CB 1.977 44.218 42.059 0.304 0.000 1.278 52 L HN -0.021 nan 8.230 nan 0.000 0.431 53 V N 2.629 122.613 119.914 0.117 0.000 2.417 53 V HA 0.525 4.646 4.120 0.001 0.000 0.291 53 V C -0.971 175.156 176.094 0.055 0.000 1.024 53 V CA -0.524 61.775 62.300 -0.000 0.000 0.861 53 V CB 1.280 33.080 31.823 -0.039 0.000 0.985 53 V HN 0.679 nan 8.190 nan 0.000 0.436 54 Y N 2.641 122.967 120.300 0.044 0.000 2.638 54 Y HA 0.724 5.275 4.550 0.001 0.000 0.335 54 Y C -1.552 174.458 175.900 0.184 0.000 1.155 54 Y CA -1.951 56.168 58.100 0.031 0.000 1.046 54 Y CB 1.265 39.776 38.460 0.085 0.000 1.303 54 Y HN 0.497 nan 8.280 nan 0.000 0.460 55 Y N 0.913 121.324 120.300 0.185 0.000 2.330 55 Y HA 0.388 4.939 4.550 0.001 0.000 0.336 55 Y C -0.079 175.879 175.900 0.096 0.000 1.036 55 Y CA -1.055 57.072 58.100 0.045 0.000 1.125 55 Y CB 1.990 40.442 38.460 -0.013 0.000 1.194 55 Y HN 0.681 nan 8.280 nan 0.000 0.469 56 E N 4.210 124.476 120.200 0.109 0.000 2.121 56 E HA 0.089 4.440 4.350 0.001 0.000 0.255 56 E C -1.033 175.395 176.600 -0.287 0.000 0.906 56 E CA -0.572 55.713 56.400 -0.192 0.000 0.745 56 E CB 0.903 30.551 29.700 -0.086 0.000 1.155 56 E HN 0.635 nan 8.360 nan 0.000 0.424 57 Q N 3.695 123.315 119.800 -0.299 0.000 2.288 57 Q HA 0.116 4.457 4.340 0.001 0.000 0.258 57 Q C -0.915 174.982 176.000 -0.171 0.000 0.957 57 Q CA 0.054 55.739 55.803 -0.197 0.000 0.919 57 Q CB 0.854 29.512 28.738 -0.132 0.000 1.185 57 Q HN 0.554 nan 8.270 nan 0.000 0.408 58 Q N 3.657 123.435 119.800 -0.036 0.000 2.337 58 Q HA 0.542 4.883 4.340 0.001 0.000 0.270 58 Q C -1.186 174.956 176.000 0.237 0.000 1.043 58 Q CA -0.615 55.282 55.803 0.156 0.000 0.794 58 Q CB 2.455 31.402 28.738 0.348 0.000 1.281 58 Q HN 0.494 nan 8.270 nan 0.000 0.446 59 R N 1.908 122.560 120.500 0.254 0.000 2.574 59 R HA 0.600 4.941 4.340 0.001 0.000 0.288 59 R C -1.503 174.983 176.300 0.309 0.000 1.004 59 R CA -0.617 55.545 56.100 0.104 0.000 0.895 59 R CB 1.671 31.969 30.300 -0.003 0.000 1.191 59 R HN 0.711 nan 8.270 nan 0.000 0.444 60 W N 1.043 122.366 121.300 0.038 0.000 3.018 60 W HA 0.619 5.279 4.660 0.000 0.000 0.352 60 W C -1.736 174.783 176.519 -0.001 0.000 1.230 60 W CA -1.118 56.252 57.345 0.041 0.000 1.162 60 W CB 1.108 30.639 29.460 0.118 0.000 1.483 60 W HN 0.305 nan 8.180 nan 0.000 0.584 61 K N 1.740 122.226 120.400 0.143 0.000 2.482 61 K HA 0.644 4.965 4.320 0.001 0.000 0.251 61 K C -1.897 174.721 176.600 0.030 0.000 0.936 61 K CA -0.602 55.674 56.287 -0.018 0.000 0.791 61 K CB 1.526 33.996 32.500 -0.049 0.000 1.213 61 K HN 0.728 nan 8.250 nan 0.000 0.428 62 L N 4.034 125.234 121.223 -0.039 0.000 2.362 62 L HA 0.344 4.685 4.340 0.001 0.000 0.275 62 L C 0.626 177.451 176.870 -0.076 0.000 0.998 62 L CA -1.043 53.734 54.840 -0.104 0.000 0.820 62 L CB 1.716 43.644 42.059 -0.218 0.000 1.270 62 L HN 0.702 nan 8.230 nan 0.000 0.415 63 N N 0.623 119.288 118.700 -0.057 0.000 2.223 63 N HA -0.156 4.584 4.740 0.001 0.000 0.185 63 N C 1.787 177.300 175.510 0.006 0.000 1.016 63 N CA 1.552 54.590 53.050 -0.021 0.000 0.863 63 N CB 0.009 38.493 38.487 -0.004 0.000 0.983 63 N HN 0.710 nan 8.380 nan 0.000 0.429 64 S N -0.379 115.318 115.700 -0.004 0.000 2.507 64 S HA 0.010 4.480 4.470 0.001 0.000 0.235 64 S C 1.509 176.155 174.600 0.075 0.000 0.988 64 S CA 0.521 58.746 58.200 0.042 0.000 0.944 64 S CB -0.256 62.976 63.200 0.053 0.000 0.762 64 S HN 0.262 nan 8.310 nan 0.000 0.526 65 L N 0.153 121.416 121.223 0.067 0.000 2.667 65 L HA 0.399 4.740 4.340 0.001 0.000 0.232 65 L C 0.434 177.435 176.870 0.218 0.000 1.138 65 L CA -0.162 54.769 54.840 0.152 0.000 0.921 65 L CB -0.153 41.980 42.059 0.123 0.000 1.180 65 L HN 0.270 nan 8.230 nan 0.000 0.487 66 M N 0.211 119.886 119.600 0.125 0.000 2.250 66 M HA 0.246 4.727 4.480 0.001 0.000 0.344 66 M C -0.729 175.735 176.300 0.273 0.000 1.150 66 M CA 0.046 55.390 55.300 0.072 0.000 1.147 66 M CB 0.831 33.429 32.600 -0.003 0.000 1.498 66 M HN 0.113 nan 8.290 nan 0.000 0.461 67 W N 0.873 122.213 121.300 0.067 0.000 3.118 67 W HA 0.529 5.190 4.660 0.001 0.000 0.328 67 W C -1.731 174.881 176.519 0.154 0.000 1.239 67 W CA -1.034 56.370 57.345 0.098 0.000 1.176 67 W CB 0.513 29.970 29.460 -0.005 0.000 1.433 67 W HN 0.423 nan 8.180 nan 0.000 0.562 68 D N 2.579 123.198 120.400 0.365 0.000 2.339 68 D HA 0.312 4.953 4.640 0.001 0.000 0.241 68 D C -1.462 175.049 176.300 0.353 0.000 1.183 68 D CA -2.484 51.637 54.000 0.201 0.000 0.859 68 D CB 1.820 42.711 40.800 0.151 0.000 1.067 68 D HN 0.063 nan 8.370 nan 0.000 0.484 69 P HA -0.126 nan 4.420 nan 0.000 0.217 69 P C 0.668 178.090 177.300 0.204 0.000 1.148 69 P CA 1.169 64.419 63.100 0.250 0.000 0.828 69 P CB 0.122 31.777 31.700 -0.075 0.000 0.783 70 N N -0.454 118.303 118.700 0.094 0.000 2.272 70 N HA -0.160 4.580 4.740 0.001 0.000 0.185 70 N C 1.375 176.896 175.510 0.019 0.000 1.014 70 N CA 0.684 53.763 53.050 0.048 0.000 0.870 70 N CB -0.273 38.224 38.487 0.016 0.000 0.975 70 N HN 0.371 nan 8.380 nan 0.000 0.433 71 E N -0.459 119.749 120.200 0.015 0.000 2.435 71 E HA -0.049 4.301 4.350 0.001 0.000 0.195 71 E C -0.276 175.994 176.600 -0.549 0.000 1.029 71 E CA 0.533 56.775 56.400 -0.263 0.000 0.865 71 E CB 0.316 29.805 29.700 -0.352 0.000 0.833 71 E HN 0.512 nan 8.360 nan 0.000 0.510 72 Y N -0.175 120.152 120.300 0.045 0.000 2.577 72 Y HA 0.313 4.863 4.550 0.001 0.000 0.307 72 Y C 0.891 176.789 175.900 -0.003 0.000 0.940 72 Y CA -0.366 57.719 58.100 -0.025 0.000 1.132 72 Y CB 1.199 39.599 38.460 -0.100 0.000 1.184 72 Y HN 0.026 nan 8.280 nan 0.000 0.611 73 G N 1.188 110.045 108.800 0.095 0.000 2.225 73 G HA2 -0.392 3.568 3.960 0.001 0.000 0.267 73 G HA3 -0.392 3.568 3.960 0.001 0.000 0.267 73 G C 0.453 175.419 174.900 0.111 0.000 1.024 73 G CA 0.536 45.695 45.100 0.098 0.000 0.784 73 G HN 0.595 nan 8.290 nan 0.000 0.507 74 N N -1.905 116.873 118.700 0.130 0.000 2.741 74 N HA -0.182 4.558 4.740 0.001 0.000 0.250 74 N C 0.620 176.220 175.510 0.151 0.000 1.115 74 N CA 1.467 54.586 53.050 0.115 0.000 0.724 74 N CB -1.377 37.147 38.487 0.062 0.000 1.090 74 N HN 0.784 nan 8.380 nan 0.000 0.558 75 I N 0.916 121.620 120.570 0.222 0.000 2.683 75 I HA -0.061 4.110 4.170 0.001 0.000 0.286 75 I C 1.880 178.271 176.117 0.458 0.000 1.175 75 I CA 0.834 62.299 61.300 0.274 0.000 1.429 75 I CB 0.678 38.797 38.000 0.197 0.000 1.371 75 I HN 0.217 nan 8.210 nan 0.000 0.569 76 T N 0.156 114.931 114.554 0.369 0.000 2.971 76 T HA 0.239 4.589 4.350 0.001 0.000 0.252 76 T C -0.148 174.825 174.700 0.455 0.000 1.022 76 T CA -0.099 62.204 62.100 0.338 0.000 0.980 76 T CB -0.124 68.845 68.868 0.168 0.000 1.044 76 T HN 0.743 nan 8.240 nan 0.000 0.501 77 D N 0.409 121.099 120.400 0.483 0.000 2.653 77 D HA 0.553 5.194 4.640 0.001 0.000 0.258 77 D C -0.970 175.547 176.300 0.362 0.000 1.252 77 D CA -1.125 53.094 54.000 0.365 0.000 0.777 77 D CB 0.877 41.747 40.800 0.117 0.000 1.339 77 D HN 0.292 nan 8.370 nan 0.000 0.422 78 F N -2.385 117.661 119.950 0.160 0.000 2.686 78 F HA 0.810 5.338 4.527 0.001 0.000 0.311 78 F C -1.143 174.690 175.800 0.055 0.000 1.128 78 F CA -1.365 56.670 58.000 0.059 0.000 0.946 78 F CB 1.331 40.313 39.000 -0.029 0.000 1.336 78 F HN 0.200 nan 8.300 nan 0.000 0.457 79 R N 0.610 121.259 120.500 0.248 0.000 2.474 79 R HA 0.748 5.089 4.340 0.001 0.000 0.295 79 R C -0.845 175.630 176.300 0.292 0.000 0.980 79 R CA -0.519 55.671 56.100 0.150 0.000 0.934 79 R CB 1.726 32.086 30.300 0.100 0.000 1.101 79 R HN 0.896 nan 8.270 nan 0.000 0.469 80 T N 0.302 114.977 114.554 0.201 0.000 2.923 80 T HA 0.257 4.608 4.350 0.001 0.000 0.311 80 T C -0.851 173.881 174.700 0.053 0.000 1.183 80 T CA -0.560 61.661 62.100 0.201 0.000 1.020 80 T CB 1.225 70.336 68.868 0.404 0.000 1.165 80 T HN 0.521 nan 8.240 nan 0.000 0.482 81 S N 2.159 117.865 115.700 0.010 0.000 2.573 81 S HA 0.230 4.701 4.470 0.001 0.000 0.297 81 S C 1.654 176.187 174.600 -0.111 0.000 1.280 81 S CA 0.334 58.509 58.200 -0.042 0.000 1.061 81 S CB 0.103 63.274 63.200 -0.047 0.000 0.812 81 S HN 0.900 nan 8.310 nan 0.000 0.500 82 A N 4.847 127.566 122.820 -0.168 0.000 2.067 82 A HA 0.153 4.474 4.320 0.001 0.000 0.219 82 A C 2.276 179.722 177.584 -0.231 0.000 1.158 82 A CA 1.496 53.339 52.037 -0.324 0.000 0.661 82 A CB -1.021 17.581 19.000 -0.663 0.000 0.801 82 A HN 1.252 nan 8.150 nan 0.000 0.452 83 A N -0.193 122.532 122.820 -0.158 0.000 2.121 83 A HA -0.077 4.244 4.320 0.001 0.000 0.218 83 A C 1.406 178.902 177.584 -0.147 0.000 1.154 83 A CA 1.452 53.414 52.037 -0.126 0.000 0.679 83 A CB -0.317 18.631 19.000 -0.086 0.000 0.795 83 A HN 0.417 nan 8.150 nan 0.000 0.458 84 D N -0.255 120.019 120.400 -0.210 0.000 2.347 84 D HA 0.118 4.758 4.640 0.001 0.000 0.215 84 D C 0.797 176.859 176.300 -0.397 0.000 0.976 84 D CA 0.758 54.534 54.000 -0.373 0.000 0.884 84 D CB 0.014 40.467 40.800 -0.579 0.000 0.915 84 D HN 0.737 nan 8.370 nan 0.000 0.526 85 I N -4.714 115.753 120.570 -0.172 0.000 3.042 85 I HA 0.475 4.646 4.170 0.001 0.000 0.310 85 I C -0.758 175.446 176.117 0.145 0.000 1.117 85 I CA -1.540 59.775 61.300 0.025 0.000 1.003 85 I CB 1.766 39.841 38.000 0.124 0.000 1.228 85 I HN -0.245 nan 8.210 nan 0.000 0.443 86 W N 3.893 125.267 121.300 0.122 0.000 2.181 86 W HA 0.514 5.175 4.660 0.001 0.000 0.335 86 W C -0.331 176.232 176.519 0.073 0.000 1.310 86 W CA 0.734 58.156 57.345 0.127 0.000 1.226 86 W CB 0.903 30.538 29.460 0.290 0.000 1.155 86 W HN 0.773 nan 8.180 nan 0.000 0.565 87 T N 4.687 118.708 114.554 -0.889 0.000 2.906 87 T HA 0.550 4.901 4.350 0.001 0.000 0.295 87 T C -2.617 170.998 174.700 -1.807 0.000 1.061 87 T CA -2.158 59.275 62.100 -1.111 0.000 1.000 87 T CB 1.676 70.235 68.868 -0.515 0.000 1.103 87 T HN 0.347 nan 8.240 nan 0.000 0.486 88 P HA 0.213 nan 4.420 nan 0.000 0.275 88 P C -0.263 176.804 177.300 -0.387 0.000 1.228 88 P CA -0.176 62.352 63.100 -0.952 0.000 0.786 88 P CB 0.580 31.950 31.700 -0.550 0.000 0.927 89 D N 2.535 122.873 120.400 -0.105 0.000 3.008 89 D HA 0.042 4.682 4.640 0.001 0.000 0.242 89 D C 0.225 176.629 176.300 0.175 0.000 1.222 89 D CA -0.241 53.796 54.000 0.061 0.000 0.883 89 D CB -0.554 40.360 40.800 0.190 0.000 1.110 89 D HN 0.080 nan 8.370 nan 0.000 0.455 90 I N 1.173 121.820 120.570 0.128 0.000 2.533 90 I HA 0.160 4.331 4.170 0.001 0.000 0.284 90 I C 0.519 176.791 176.117 0.258 0.000 1.109 90 I CA 0.152 61.577 61.300 0.208 0.000 1.412 90 I CB 0.395 38.487 38.000 0.154 0.000 1.396 90 I HN -0.008 nan 8.210 nan 0.000 0.543 91 T N 4.634 119.386 114.554 0.330 0.000 2.933 91 T HA 0.603 4.954 4.350 0.001 0.000 0.305 91 T C -0.124 174.689 174.700 0.188 0.000 1.092 91 T CA -0.634 61.642 62.100 0.294 0.000 1.008 91 T CB 2.041 71.100 68.868 0.317 0.000 1.102 91 T HN 0.681 nan 8.240 nan 0.000 0.469 92 A N 1.301 124.114 122.820 -0.013 0.000 2.440 92 A HA 0.470 4.790 4.320 0.001 0.000 0.251 92 A C 0.129 177.727 177.584 0.024 0.000 1.089 92 A CA -0.081 51.665 52.037 -0.485 0.000 0.779 92 A CB -0.075 18.604 19.000 -0.536 0.000 1.022 92 A HN 0.889 nan 8.150 nan 0.000 0.492 93 Y N 1.170 121.388 120.300 -0.136 0.000 2.523 93 Y HA 0.067 4.617 4.550 0.001 0.000 0.279 93 Y C 1.701 177.636 175.900 0.058 0.000 1.139 93 Y CA 0.615 58.761 58.100 0.076 0.000 1.296 93 Y CB -0.063 38.434 38.460 0.061 0.000 1.045 93 Y HN 0.714 nan 8.280 nan 0.000 0.538 94 S N -1.540 114.238 115.700 0.129 0.000 2.901 94 S HA 0.226 4.697 4.470 0.001 0.000 0.248 94 S C 0.183 174.861 174.600 0.129 0.000 1.021 94 S CA -0.503 57.771 58.200 0.125 0.000 1.090 94 S CB -0.541 62.737 63.200 0.130 0.000 1.039 94 S HN 0.137 nan 8.310 nan 0.000 0.514 95 S N 1.393 117.148 115.700 0.092 0.000 2.600 95 S HA 0.425 4.895 4.470 0.001 0.000 0.265 95 S C 0.975 175.625 174.600 0.082 0.000 1.325 95 S CA 0.371 58.636 58.200 0.107 0.000 1.002 95 S CB 0.883 64.123 63.200 0.068 0.000 0.921 95 S HN 0.683 nan 8.310 nan 0.000 0.554 96 T N -2.053 112.545 114.554 0.075 0.000 3.004 96 T HA 0.440 4.791 4.350 0.001 0.000 0.266 96 T C 0.211 174.928 174.700 0.028 0.000 0.986 96 T CA -0.457 61.667 62.100 0.040 0.000 0.902 96 T CB -0.015 68.866 68.868 0.022 0.000 1.118 96 T HN 0.578 nan 8.240 nan 0.000 0.522 97 R N 1.216 121.737 120.500 0.035 0.000 2.707 97 R HA 0.652 4.992 4.340 0.001 0.000 0.272 97 R C -3.220 173.093 176.300 0.022 0.000 1.011 97 R CA -1.909 54.206 56.100 0.024 0.000 0.893 97 R CB 1.192 31.510 30.300 0.031 0.000 1.233 97 R HN -0.008 nan 8.270 nan 0.000 0.464 98 P HA -0.006 nan 4.420 nan 0.000 0.268 98 P C -0.646 176.666 177.300 0.019 0.000 1.204 98 P CA -0.318 62.782 63.100 -0.000 0.000 0.768 98 P CB 0.627 32.320 31.700 -0.012 0.000 0.842 99 V N 3.882 123.814 119.914 0.030 0.000 2.763 99 V HA -0.025 4.095 4.120 0.001 0.000 0.306 99 V C 0.064 176.170 176.094 0.020 0.000 1.059 99 V CA 0.463 62.793 62.300 0.049 0.000 1.138 99 V CB 0.248 32.125 31.823 0.090 0.000 0.940 99 V HN 0.463 nan 8.190 nan 0.000 0.489 100 Q N 4.350 124.153 119.800 0.006 0.000 2.293 100 Q HA 0.519 4.859 4.340 0.001 0.000 0.261 100 Q C -1.046 174.935 176.000 -0.031 0.000 0.960 100 Q CA -0.685 55.112 55.803 -0.010 0.000 0.882 100 Q CB 2.254 30.986 28.738 -0.011 0.000 1.275 100 Q HN 0.641 nan 8.270 nan 0.000 0.445 101 V N 4.584 124.484 119.914 -0.024 0.000 2.465 101 V HA 0.146 4.266 4.120 0.001 0.000 0.279 101 V C 0.763 176.834 176.094 -0.039 0.000 1.045 101 V CA -0.025 62.254 62.300 -0.035 0.000 0.938 101 V CB 1.105 32.924 31.823 -0.007 0.000 0.986 101 V HN 0.797 nan 8.190 nan 0.000 0.467 102 L N 3.284 124.473 121.223 -0.058 0.000 2.556 102 L HA 0.200 4.541 4.340 0.001 0.000 0.226 102 L C 1.012 177.849 176.870 -0.055 0.000 1.089 102 L CA 0.273 55.083 54.840 -0.051 0.000 0.864 102 L CB 0.352 42.381 42.059 -0.050 0.000 1.067 102 L HN 0.776 nan 8.230 nan 0.000 0.477 103 S N -1.337 114.321 115.700 -0.069 0.000 2.689 103 S HA 0.684 5.154 4.470 0.001 0.000 0.306 103 S C -2.632 171.947 174.600 -0.036 0.000 1.104 103 S CA -1.442 56.712 58.200 -0.076 0.000 0.973 103 S CB 1.185 64.302 63.200 -0.138 0.000 1.121 103 S HN -0.210 nan 8.310 nan 0.000 0.523 104 P HA 0.184 nan 4.420 nan 0.000 0.269 104 P C -1.073 176.264 177.300 0.061 0.000 1.217 104 P CA -0.102 63.006 63.100 0.012 0.000 0.783 104 P CB 0.117 31.820 31.700 0.006 0.000 0.898 105 Q N 1.449 121.317 119.800 0.114 0.000 2.508 105 Q HA 0.506 4.847 4.340 0.001 0.000 0.247 105 Q C -0.697 175.406 176.000 0.172 0.000 1.047 105 Q CA -0.092 55.878 55.803 0.278 0.000 0.783 105 Q CB 0.515 29.410 28.738 0.261 0.000 1.172 105 Q HN 0.411 nan 8.270 nan 0.000 0.515 106 I N 1.063 121.757 120.570 0.206 0.000 2.569 106 I HA 0.647 4.817 4.170 0.001 0.000 0.290 106 I C -0.607 175.588 176.117 0.131 0.000 1.088 106 I CA -0.878 60.475 61.300 0.089 0.000 1.047 106 I CB 2.056 40.094 38.000 0.063 0.000 1.237 106 I HN 0.417 nan 8.210 nan 0.000 0.421 107 A N 5.484 128.315 122.820 0.018 0.000 2.299 107 A HA 0.886 5.207 4.320 0.001 0.000 0.332 107 A C -0.850 176.701 177.584 -0.056 0.000 1.131 107 A CA -0.575 51.464 52.037 0.002 0.000 0.844 107 A CB 1.554 20.475 19.000 -0.133 0.000 1.251 107 A HN 0.414 nan 8.150 nan 0.000 0.486 108 V N 1.397 121.246 119.914 -0.108 0.000 2.384 108 V HA 0.434 4.555 4.120 0.001 0.000 0.287 108 V C -0.442 175.478 176.094 -0.290 0.000 1.020 108 V CA -0.442 61.754 62.300 -0.174 0.000 0.850 108 V CB 1.239 32.993 31.823 -0.115 0.000 0.987 108 V HN 0.608 nan 8.190 nan 0.000 0.436 109 V N 4.059 123.694 119.914 -0.465 0.000 2.435 109 V HA 0.552 4.673 4.120 0.001 0.000 0.290 109 V C 0.335 176.250 176.094 -0.298 0.000 1.030 109 V CA -0.248 61.767 62.300 -0.475 0.000 0.881 109 V CB 1.925 33.335 31.823 -0.687 0.000 0.983 109 V HN 0.925 nan 8.190 nan 0.000 0.445 110 T N 2.118 116.533 114.554 -0.231 0.000 2.940 110 T HA 0.316 4.666 4.350 0.001 0.000 0.288 110 T C 1.034 175.343 174.700 -0.651 0.000 1.033 110 T CA -0.138 61.800 62.100 -0.271 0.000 1.033 110 T CB 1.217 69.905 68.868 -0.300 0.000 1.079 110 T HN 0.992 nan 8.240 nan 0.000 0.496 111 H N 0.466 118.914 119.070 -1.037 0.000 2.518 111 H HA -0.050 4.506 4.556 0.001 0.000 0.289 111 H C 1.344 176.105 175.328 -0.946 0.000 1.051 111 H CA 1.656 56.544 56.048 -1.932 0.000 1.280 111 H CB -0.142 28.636 29.762 -1.640 0.000 1.380 111 H HN 0.533 nan 8.280 nan 0.000 0.566 112 D N -0.300 119.468 120.400 -1.054 0.000 2.349 112 D HA 0.064 4.704 4.640 0.001 0.000 0.224 112 D C 1.684 177.773 176.300 -0.352 0.000 1.029 112 D CA 0.570 54.214 54.000 -0.593 0.000 0.879 112 D CB -0.409 40.058 40.800 -0.556 0.000 0.906 112 D HN 0.646 nan 8.370 nan 0.000 0.528 113 G N 0.153 108.748 108.800 -0.341 0.000 2.157 113 G HA2 -0.252 3.708 3.960 0.001 0.000 0.239 113 G HA3 -0.252 3.708 3.960 0.001 0.000 0.239 113 G C 0.281 175.053 174.900 -0.213 0.000 0.982 113 G CA 0.262 45.252 45.100 -0.183 0.000 0.650 113 G HN 0.785 nan 8.290 nan 0.000 0.527 114 S N -0.648 114.883 115.700 -0.282 0.000 2.584 114 S HA 0.755 5.225 4.470 0.001 0.000 0.273 114 S C -0.008 174.355 174.600 -0.395 0.000 1.311 114 S CA -0.230 57.784 58.200 -0.310 0.000 1.034 114 S CB 2.715 65.754 63.200 -0.268 0.000 0.939 114 S HN 1.084 nan 8.310 nan 0.000 0.513 115 V N 3.769 123.322 119.914 -0.602 0.000 2.604 115 V HA 0.600 4.721 4.120 0.001 0.000 0.305 115 V C -0.306 175.376 176.094 -0.687 0.000 1.043 115 V CA -0.750 61.094 62.300 -0.759 0.000 0.888 115 V CB 1.681 32.739 31.823 -1.274 0.000 0.995 115 V HN 1.052 nan 8.190 nan 0.000 0.429 116 M N 5.607 124.960 119.600 -0.411 0.000 2.326 116 M HA 0.752 5.233 4.480 0.001 0.000 0.306 116 M C -2.393 173.885 176.300 -0.036 0.000 1.054 116 M CA -0.472 54.700 55.300 -0.214 0.000 0.922 116 M CB 1.970 34.485 32.600 -0.141 0.000 1.632 116 M HN 0.640 nan 8.290 nan 0.000 0.436 117 F N 6.928 126.800 119.950 -0.130 0.000 2.585 117 F HA 0.622 5.150 4.527 0.001 0.000 0.319 117 F C -1.960 173.832 175.800 -0.014 0.000 1.165 117 F CA -1.192 56.788 58.000 -0.034 0.000 0.949 117 F CB 1.409 40.470 39.000 0.102 0.000 1.218 117 F HN 0.557 nan 8.300 nan 0.000 0.453 118 I N 8.292 128.646 120.570 -0.360 0.000 2.782 118 I HA 0.246 4.416 4.170 0.001 0.000 0.279 118 I C -2.507 173.329 176.117 -0.469 0.000 1.247 118 I CA -1.584 59.484 61.300 -0.385 0.000 1.062 118 I CB 1.031 38.906 38.000 -0.207 0.000 1.421 118 I HN 0.306 nan 8.210 nan 0.000 0.558 119 P HA 0.243 nan 4.420 nan 0.000 0.275 119 P C -0.344 176.806 177.300 -0.250 0.000 1.227 119 P CA -0.086 62.752 63.100 -0.436 0.000 0.781 119 P CB 1.602 33.020 31.700 -0.471 0.000 0.906 120 A N 3.659 126.357 122.820 -0.204 0.000 2.310 120 A HA 0.531 4.851 4.320 0.001 0.000 0.299 120 A C -0.159 177.333 177.584 -0.152 0.000 1.147 120 A CA -0.280 51.701 52.037 -0.095 0.000 0.818 120 A CB 0.460 19.410 19.000 -0.082 0.000 1.096 120 A HN 0.605 nan 8.150 nan 0.000 0.495 121 Q N 0.203 119.827 119.800 -0.292 0.000 2.418 121 Q HA 0.502 4.842 4.340 0.001 0.000 0.282 121 Q C -0.854 174.896 176.000 -0.417 0.000 1.044 121 Q CA -0.716 54.880 55.803 -0.344 0.000 0.813 121 Q CB 2.670 31.206 28.738 -0.338 0.000 1.428 121 Q HN 0.759 nan 8.270 nan 0.000 0.402 122 R N 1.626 122.009 120.500 -0.195 0.000 2.295 122 R HA 0.582 4.923 4.340 0.001 0.000 0.324 122 R C -1.714 174.592 176.300 0.009 0.000 0.968 122 R CA -0.632 55.416 56.100 -0.088 0.000 0.837 122 R CB 0.764 31.047 30.300 -0.030 0.000 1.133 122 R HN 0.559 nan 8.270 nan 0.000 0.450 123 L N 2.843 124.146 121.223 0.133 0.000 2.362 123 L HA 0.449 4.789 4.340 0.001 0.000 0.275 123 L C -1.116 175.916 176.870 0.269 0.000 0.998 123 L CA -0.017 54.967 54.840 0.240 0.000 0.820 123 L CB 2.338 44.651 42.059 0.422 0.000 1.270 123 L HN 0.531 nan 8.230 nan 0.000 0.415 124 S N 5.208 121.032 115.700 0.208 0.000 2.480 124 S HA 0.776 5.247 4.470 0.001 0.000 0.286 124 S C -0.758 173.997 174.600 0.257 0.000 1.180 124 S CA -0.326 57.984 58.200 0.183 0.000 1.075 124 S CB 0.485 63.730 63.200 0.076 0.000 0.996 124 S HN 0.505 nan 8.310 nan 0.000 0.487 125 F N -0.314 119.640 119.950 0.006 0.000 2.685 125 F HA 0.656 5.183 4.527 0.001 0.000 0.315 125 F C -0.895 174.901 175.800 -0.007 0.000 1.126 125 F CA -1.651 56.343 58.000 -0.010 0.000 0.950 125 F CB 1.005 39.982 39.000 -0.037 0.000 1.360 125 F HN 0.261 nan 8.300 nan 0.000 0.469 126 M N 3.002 122.568 119.600 -0.058 0.000 2.307 126 M HA 0.347 4.827 4.480 0.001 0.000 0.346 126 M C -0.820 175.324 176.300 -0.260 0.000 1.552 126 M CA 0.074 55.297 55.300 -0.128 0.000 1.116 126 M CB 0.390 32.999 32.600 0.015 0.000 1.889 126 M HN 0.705 nan 8.290 nan 0.000 0.460 127 c N 3.965 122.371 118.600 -0.323 0.000 2.871 127 c HA 0.316 4.887 4.570 0.001 0.000 0.378 127 c C -1.246 172.761 174.090 -0.138 0.000 1.052 127 c CA -0.962 55.211 56.329 -0.261 0.000 1.250 127 c CB 1.428 43.614 42.510 -0.539 0.000 1.689 127 c HN 0.867 nan 8.230 nan 0.000 0.506 128 D N 6.713 127.076 120.400 -0.062 0.000 2.339 128 D HA 0.372 5.012 4.640 0.001 0.000 0.241 128 D C -1.361 174.914 176.300 -0.041 0.000 1.183 128 D CA -1.738 52.235 54.000 -0.046 0.000 0.859 128 D CB 1.560 42.341 40.800 -0.032 0.000 1.067 128 D HN 0.553 nan 8.370 nan 0.000 0.484 129 P HA 0.055 nan 4.420 nan 0.000 0.256 129 P C -0.132 177.110 177.300 -0.097 0.000 1.384 129 P CA -0.269 62.793 63.100 -0.063 0.000 0.879 129 P CB -0.160 31.540 31.700 -0.000 0.000 1.403 130 T N 0.986 115.498 114.554 -0.071 0.000 2.866 130 T HA 0.265 4.615 4.350 0.001 0.000 0.293 130 T C 1.506 176.148 174.700 -0.096 0.000 1.005 130 T CA 1.759 63.821 62.100 -0.064 0.000 1.162 130 T CB -0.251 68.590 68.868 -0.045 0.000 0.968 130 T HN 0.411 nan 8.240 nan 0.000 0.530 131 G N 2.257 111.006 108.800 -0.084 0.000 2.176 131 G HA2 -0.280 3.681 3.960 0.001 0.000 0.232 131 G HA3 -0.280 3.681 3.960 0.001 0.000 0.232 131 G C 1.074 175.899 174.900 -0.124 0.000 0.986 131 G CA 0.172 45.215 45.100 -0.094 0.000 0.643 131 G HN 0.695 nan 8.290 nan 0.000 0.522 132 V N 2.014 121.839 119.914 -0.148 0.000 2.490 132 V HA -0.024 4.096 4.120 0.001 0.000 0.250 132 V C 2.037 178.119 176.094 -0.020 0.000 1.061 132 V CA 2.885 65.091 62.300 -0.158 0.000 1.064 132 V CB -0.155 31.595 31.823 -0.122 0.000 0.670 132 V HN 0.664 nan 8.190 nan 0.000 0.461 133 D N -0.071 120.328 120.400 -0.001 0.000 2.434 133 D HA 0.106 4.747 4.640 0.001 0.000 0.232 133 D C 0.495 176.792 176.300 -0.006 0.000 1.166 133 D CA 0.605 54.614 54.000 0.014 0.000 0.830 133 D CB -0.148 40.666 40.800 0.022 0.000 0.960 133 D HN 0.584 nan 8.370 nan 0.000 0.497 134 S N -1.812 113.874 115.700 -0.023 0.000 2.671 134 S HA 0.334 4.805 4.470 0.001 0.000 0.299 134 S C 0.881 175.465 174.600 -0.026 0.000 1.116 134 S CA -0.810 57.375 58.200 -0.025 0.000 0.912 134 S CB 2.490 65.670 63.200 -0.035 0.000 1.130 134 S HN -0.027 nan 8.310 nan 0.000 0.501 135 E N 0.506 120.693 120.200 -0.021 0.000 2.110 135 E HA -0.207 4.143 4.350 0.001 0.000 0.193 135 E C 1.406 177.991 176.600 -0.026 0.000 0.988 135 E CA 1.845 58.234 56.400 -0.018 0.000 0.804 135 E CB -0.167 29.525 29.700 -0.014 0.000 0.745 135 E HN 0.834 nan 8.360 nan 0.000 0.458 136 E N -0.192 119.988 120.200 -0.035 0.000 2.204 136 E HA 0.080 4.431 4.350 0.001 0.000 0.194 136 E C 1.126 177.686 176.600 -0.068 0.000 0.989 136 E CA 0.639 57.013 56.400 -0.043 0.000 0.824 136 E CB -0.410 29.265 29.700 -0.042 0.000 0.756 136 E HN 0.335 nan 8.360 nan 0.000 0.477 137 G N 0.492 109.238 108.800 -0.089 0.000 2.741 137 G HA2 0.021 3.981 3.960 0.001 0.000 0.222 137 G HA3 0.021 3.981 3.960 0.001 0.000 0.222 137 G C -0.119 174.636 174.900 -0.240 0.000 1.364 137 G CA -0.411 44.590 45.100 -0.165 0.000 0.866 137 G HN 0.794 nan 8.290 nan 0.000 0.555 138 A N -1.218 121.324 122.820 -0.464 0.000 2.299 138 A HA 0.965 5.286 4.320 0.001 0.000 0.332 138 A C 0.242 177.604 177.584 -0.370 0.000 1.131 138 A CA 0.574 52.327 52.037 -0.474 0.000 0.844 138 A CB 1.657 20.242 19.000 -0.693 0.000 1.251 138 A HN 1.674 nan 8.150 nan 0.000 0.486 139 T N 0.294 114.765 114.554 -0.138 0.000 2.879 139 T HA 0.537 4.887 4.350 0.001 0.000 0.290 139 T C -0.893 173.880 174.700 0.121 0.000 0.993 139 T CA -0.208 61.911 62.100 0.032 0.000 0.975 139 T CB 0.760 69.638 68.868 0.016 0.000 0.981 139 T HN 0.753 nan 8.240 nan 0.000 0.439 140 c N 2.111 120.864 118.600 0.254 0.000 2.913 140 c HA 1.037 5.607 4.570 0.001 0.000 0.322 140 c C -0.192 174.036 174.090 0.231 0.000 1.292 140 c CA -0.496 55.992 56.329 0.264 0.000 1.649 140 c CB 1.469 44.200 42.510 0.367 0.000 2.139 140 c HN 1.093 nan 8.230 nan 0.000 0.475 141 A N 0.366 123.330 122.820 0.240 0.000 2.549 141 A HA 0.864 5.184 4.320 0.001 0.000 0.297 141 A C -1.587 176.037 177.584 0.066 0.000 1.061 141 A CA -0.439 51.656 52.037 0.098 0.000 0.690 141 A CB 1.607 20.641 19.000 0.057 0.000 1.287 141 A HN 1.503 nan 8.150 nan 0.000 0.402 142 V N 1.712 121.539 119.914 -0.146 0.000 2.777 142 V HA 0.536 4.656 4.120 0.001 0.000 0.306 142 V C -1.175 174.732 176.094 -0.311 0.000 1.112 142 V CA -0.719 61.411 62.300 -0.284 0.000 0.917 142 V CB 1.976 33.381 31.823 -0.697 0.000 1.018 142 V HN 0.918 nan 8.190 nan 0.000 0.426 143 K N 5.605 125.835 120.400 -0.283 0.000 2.172 143 K HA 0.602 4.922 4.320 0.001 0.000 0.276 143 K C -1.429 174.780 176.600 -0.652 0.000 1.013 143 K CA -0.082 56.034 56.287 -0.285 0.000 0.913 143 K CB 1.413 33.832 32.500 -0.135 0.000 1.055 143 K HN 0.553 nan 8.250 nan 0.000 0.461 144 F N 0.340 120.050 119.950 -0.400 0.000 2.520 144 F HA 0.606 5.133 4.527 0.001 0.000 0.322 144 F C 0.714 176.272 175.800 -0.405 0.000 1.103 144 F CA -0.379 57.401 58.000 -0.366 0.000 0.926 144 F CB 2.485 41.472 39.000 -0.021 0.000 1.154 144 F HN 0.646 nan 8.300 nan 0.000 0.453 145 G N 0.339 109.004 108.800 -0.225 0.000 2.506 145 G HA2 0.368 4.329 3.960 0.001 0.000 0.292 145 G HA3 0.368 4.329 3.960 0.001 0.000 0.292 145 G C -1.588 173.529 174.900 0.362 0.000 1.425 145 G CA -0.910 44.239 45.100 0.082 0.000 0.788 145 G HN 0.589 nan 8.290 nan 0.000 0.490 146 S N -0.461 115.467 115.700 0.381 0.000 2.549 146 S HA 0.069 4.539 4.470 0.001 0.000 0.286 146 S C 1.098 176.002 174.600 0.506 0.000 1.314 146 S CA 0.022 58.478 58.200 0.426 0.000 1.062 146 S CB 0.201 63.649 63.200 0.413 0.000 0.865 146 S HN 0.562 nan 8.310 nan 0.000 0.498 147 W N 4.289 125.737 121.300 0.248 0.000 2.409 147 W HA -0.044 4.616 4.660 0.001 0.000 0.299 147 W C 1.390 177.929 176.519 0.033 0.000 1.203 147 W CA 1.627 59.046 57.345 0.124 0.000 1.298 147 W CB 0.034 29.539 29.460 0.075 0.000 1.127 147 W HN 0.732 nan 8.180 nan 0.000 0.528 148 V N -3.664 116.320 119.914 0.117 0.000 3.548 148 V HA 0.262 4.383 4.120 0.001 0.000 0.279 148 V C -0.500 175.513 176.094 -0.136 0.000 1.446 148 V CA -0.200 62.032 62.300 -0.114 0.000 1.023 148 V CB -0.814 30.909 31.823 -0.167 0.000 0.820 148 V HN -0.047 nan 8.190 nan 0.000 0.438 149 Y N 2.618 123.005 120.300 0.145 0.000 2.330 149 Y HA 0.703 5.253 4.550 0.001 0.000 0.336 149 Y C 1.161 177.125 175.900 0.107 0.000 1.036 149 Y CA 0.039 58.214 58.100 0.125 0.000 1.125 149 Y CB 1.685 40.228 38.460 0.138 0.000 1.194 149 Y HN 0.313 nan 8.280 nan 0.000 0.469 150 S N 0.790 116.570 115.700 0.133 0.000 2.641 150 S HA 0.255 4.725 4.470 0.001 0.000 0.261 150 S C 1.492 175.978 174.600 -0.190 0.000 1.257 150 S CA -0.227 57.770 58.200 -0.339 0.000 0.983 150 S CB 0.840 63.623 63.200 -0.696 0.000 0.990 150 S HN 0.925 nan 8.310 nan 0.000 0.572 151 G N -0.837 107.726 108.800 -0.395 0.000 2.559 151 G HA2 0.017 3.978 3.960 0.001 0.000 0.216 151 G HA3 0.017 3.978 3.960 0.001 0.000 0.216 151 G C 0.812 175.727 174.900 0.024 0.000 1.126 151 G CA -0.009 44.984 45.100 -0.178 0.000 0.778 151 G HN 0.718 nan 8.290 nan 0.000 0.543 152 F N 0.242 120.125 119.950 -0.112 0.000 2.789 152 F HA 0.155 4.682 4.527 0.001 0.000 0.300 152 F C 2.340 178.127 175.800 -0.023 0.000 1.132 152 F CA 0.146 58.112 58.000 -0.057 0.000 1.404 152 F CB 0.483 39.446 39.000 -0.062 0.000 1.114 152 F HN 0.270 nan 8.300 nan 0.000 0.584 153 E N 0.012 120.314 120.200 0.171 0.000 2.357 153 E HA 0.229 4.579 4.350 0.001 0.000 0.202 153 E C 0.377 176.983 176.600 0.010 0.000 0.855 153 E CA 0.302 56.763 56.400 0.101 0.000 1.048 153 E CB 1.062 30.895 29.700 0.220 0.000 1.037 153 E HN 0.211 nan 8.360 nan 0.000 0.499 154 I N 2.794 123.393 120.570 0.049 0.000 2.411 154 I HA 0.225 4.395 4.170 0.001 0.000 0.284 154 I C -0.942 175.220 176.117 0.075 0.000 1.012 154 I CA -0.792 60.532 61.300 0.039 0.000 1.119 154 I CB 1.569 39.602 38.000 0.056 0.000 1.261 154 I HN -0.086 nan 8.210 nan 0.000 0.448 155 D N 6.951 127.395 120.400 0.073 0.000 2.210 155 D HA 0.464 5.105 4.640 0.001 0.000 0.249 155 D C -0.757 175.594 176.300 0.084 0.000 1.078 155 D CA -0.014 54.032 54.000 0.077 0.000 0.875 155 D CB 1.341 42.187 40.800 0.077 0.000 1.175 155 D HN 0.313 nan 8.370 nan 0.000 0.440 156 L N 3.317 124.591 121.223 0.084 0.000 2.322 156 L HA 0.481 4.822 4.340 0.001 0.000 0.279 156 L C 0.296 177.209 176.870 0.071 0.000 1.036 156 L CA -0.716 54.174 54.840 0.084 0.000 0.807 156 L CB 1.340 43.455 42.059 0.093 0.000 1.226 156 L HN 0.465 nan 8.230 nan 0.000 0.433 157 K N 0.579 121.017 120.400 0.063 0.000 2.480 157 K HA 0.755 5.075 4.320 0.001 0.000 0.258 157 K C -1.032 175.591 176.600 0.038 0.000 0.990 157 K CA -0.749 55.568 56.287 0.050 0.000 0.857 157 K CB 2.217 34.745 32.500 0.046 0.000 1.384 157 K HN 0.518 nan 8.250 nan 0.000 0.446 158 T N -1.894 112.679 114.554 0.032 0.000 2.932 158 T HA 0.309 4.660 4.350 0.001 0.000 0.289 158 T C -0.167 174.542 174.700 0.015 0.000 1.039 158 T CA -0.726 61.386 62.100 0.019 0.000 1.024 158 T CB 1.494 70.379 68.868 0.029 0.000 1.090 158 T HN 0.529 nan 8.240 nan 0.000 0.496 159 D N 0.308 120.711 120.400 0.006 0.000 2.305 159 D HA 0.160 4.801 4.640 0.001 0.000 0.206 159 D C 0.624 176.929 176.300 0.008 0.000 0.974 159 D CA 0.910 54.913 54.000 0.005 0.000 0.871 159 D CB 0.621 41.419 40.800 -0.003 0.000 0.947 159 D HN 0.692 nan 8.370 nan 0.000 0.516 160 T N -0.189 114.372 114.554 0.011 0.000 2.885 160 T HA 0.140 4.491 4.350 0.001 0.000 0.322 160 T C -0.917 173.796 174.700 0.021 0.000 1.387 160 T CA -0.705 61.403 62.100 0.014 0.000 1.041 160 T CB 1.766 70.641 68.868 0.012 0.000 1.287 160 T HN -0.148 nan 8.240 nan 0.000 0.491 161 D N 1.959 122.371 120.400 0.020 0.000 2.339 161 D HA 0.120 4.760 4.640 0.001 0.000 0.217 161 D C 0.253 176.565 176.300 0.020 0.000 1.050 161 D CA 0.082 54.096 54.000 0.023 0.000 0.856 161 D CB 0.315 41.127 40.800 0.021 0.000 0.922 161 D HN 0.178 nan 8.370 nan 0.000 0.518 162 Q N 0.718 120.528 119.800 0.018 0.000 2.303 162 Q HA 0.329 4.670 4.340 0.001 0.000 0.257 162 Q C -0.562 175.451 176.000 0.022 0.000 0.941 162 Q CA -0.759 55.052 55.803 0.014 0.000 0.931 162 Q CB 1.838 30.582 28.738 0.011 0.000 1.215 162 Q HN -0.029 nan 8.270 nan 0.000 0.437 163 V N 2.870 122.797 119.914 0.021 0.000 2.763 163 V HA -0.066 4.054 4.120 0.001 0.000 0.306 163 V C 0.343 176.455 176.094 0.030 0.000 1.059 163 V CA -0.200 62.122 62.300 0.036 0.000 1.138 163 V CB 0.835 32.667 31.823 0.014 0.000 0.940 163 V HN 0.702 nan 8.190 nan 0.000 0.489 164 D N 4.222 124.647 120.400 0.042 0.000 2.346 164 D HA 0.122 4.762 4.640 0.001 0.000 0.260 164 D C 0.470 176.795 176.300 0.042 0.000 1.252 164 D CA 0.289 54.311 54.000 0.036 0.000 0.895 164 D CB 0.552 41.374 40.800 0.037 0.000 1.097 164 D HN 0.457 nan 8.370 nan 0.000 0.489 165 L N 2.982 124.229 121.223 0.040 0.000 2.728 165 L HA 0.046 4.387 4.340 0.001 0.000 0.238 165 L C 2.094 179.018 176.870 0.089 0.000 1.143 165 L CA -0.013 54.866 54.840 0.065 0.000 0.937 165 L CB -0.031 42.035 42.059 0.011 0.000 1.225 165 L HN 0.408 nan 8.230 nan 0.000 0.507 166 S N -1.589 114.147 115.700 0.061 0.000 2.442 166 S HA -0.108 4.363 4.470 0.001 0.000 0.236 166 S C 1.547 176.187 174.600 0.066 0.000 1.007 166 S CA 1.193 59.428 58.200 0.058 0.000 0.965 166 S CB -0.113 63.114 63.200 0.045 0.000 0.773 166 S HN 0.307 nan 8.310 nan 0.000 0.504 167 S N 0.014 115.748 115.700 0.056 0.000 2.593 167 S HA 0.326 4.796 4.470 0.001 0.000 0.236 167 S C -0.268 174.356 174.600 0.039 0.000 0.991 167 S CA -0.725 57.492 58.200 0.029 0.000 0.963 167 S CB -0.254 62.920 63.200 -0.043 0.000 0.865 167 S HN 0.626 nan 8.310 nan 0.000 0.488 168 Y N 2.639 122.940 120.300 0.002 0.000 2.526 168 Y HA 0.150 4.701 4.550 0.001 0.000 0.330 168 Y C 0.090 176.046 175.900 0.093 0.000 1.156 168 Y CA -0.863 57.257 58.100 0.033 0.000 1.419 168 Y CB 0.128 38.603 38.460 0.026 0.000 1.250 168 Y HN 0.296 nan 8.280 nan 0.000 0.540 169 Y N 6.398 126.336 120.300 -0.604 0.000 2.677 169 Y HA 0.224 4.774 4.550 0.001 0.000 0.335 169 Y C 0.972 176.790 175.900 -0.137 0.000 1.162 169 Y CA -0.385 57.515 58.100 -0.334 0.000 1.483 169 Y CB 0.508 38.749 38.460 -0.366 0.000 1.209 169 Y HN 0.792 nan 8.280 nan 0.000 0.528 170 A N 3.556 126.199 122.820 -0.296 0.000 2.070 170 A HA -0.101 4.219 4.320 0.001 0.000 0.220 170 A C 1.777 179.100 177.584 -0.434 0.000 1.159 170 A CA 1.729 53.624 52.037 -0.235 0.000 0.656 170 A CB -0.321 18.603 19.000 -0.126 0.000 0.800 170 A HN 0.637 nan 8.150 nan 0.000 0.453 171 S N -0.275 114.798 115.700 -1.044 0.000 2.574 171 S HA 0.229 4.700 4.470 0.001 0.000 0.242 171 S C 0.578 174.821 174.600 -0.595 0.000 0.982 171 S CA -0.022 57.732 58.200 -0.743 0.000 0.977 171 S CB -0.142 62.745 63.200 -0.521 0.000 0.814 171 S HN 0.519 nan 8.310 nan 0.000 0.464 172 S N 1.755 117.178 115.700 -0.460 0.000 2.560 172 S HA 0.053 4.523 4.470 0.001 0.000 0.276 172 S C 1.433 176.025 174.600 -0.013 0.000 1.350 172 S CA -0.099 58.112 58.200 0.018 0.000 1.024 172 S CB 0.398 63.690 63.200 0.153 0.000 0.864 172 S HN 0.223 nan 8.310 nan 0.000 0.536 173 K N 1.701 122.071 120.400 -0.050 0.000 2.283 173 K HA -0.025 4.296 4.320 0.001 0.000 0.202 173 K C -0.342 175.945 176.600 -0.521 0.000 1.048 173 K CA 1.164 57.247 56.287 -0.341 0.000 0.948 173 K CB -0.249 31.927 32.500 -0.541 0.000 0.742 173 K HN 0.629 nan 8.250 nan 0.000 0.458 174 Y N 1.148 121.562 120.300 0.190 0.000 2.409 174 Y HA 0.192 4.743 4.550 0.001 0.000 0.343 174 Y C 0.209 176.261 175.900 0.253 0.000 0.973 174 Y CA -1.524 56.721 58.100 0.242 0.000 1.064 174 Y CB 1.366 40.017 38.460 0.320 0.000 1.207 174 Y HN -0.014 nan 8.280 nan 0.000 0.452 175 E N 2.606 122.986 120.200 0.299 0.000 2.214 175 E HA 0.552 4.903 4.350 0.001 0.000 0.274 175 E C -1.085 175.558 176.600 0.071 0.000 0.977 175 E CA -0.821 55.669 56.400 0.150 0.000 0.827 175 E CB 1.584 31.335 29.700 0.086 0.000 1.130 175 E HN 0.348 nan 8.360 nan 0.000 0.394 176 I N 3.744 124.219 120.570 -0.157 0.000 2.315 176 I HA 0.061 4.231 4.170 0.001 0.000 0.291 176 I C 1.053 177.128 176.117 -0.070 0.000 1.006 176 I CA -0.414 60.787 61.300 -0.165 0.000 1.265 176 I CB 0.817 38.559 38.000 -0.431 0.000 1.387 176 I HN 0.788 nan 8.210 nan 0.000 0.475 177 L N 4.202 125.423 121.223 -0.003 0.000 2.127 177 L HA 0.034 4.375 4.340 0.001 0.000 0.203 177 L C 0.791 177.653 176.870 -0.014 0.000 1.080 177 L CA 0.759 55.596 54.840 -0.004 0.000 0.768 177 L CB -0.196 41.869 42.059 0.009 0.000 0.924 177 L HN 0.805 nan 8.230 nan 0.000 0.444 178 S N -1.400 114.295 115.700 -0.008 0.000 2.567 178 S HA 0.777 5.247 4.470 0.001 0.000 0.270 178 S C -1.101 173.489 174.600 -0.016 0.000 1.152 178 S CA -0.413 57.778 58.200 -0.015 0.000 0.835 178 S CB 2.446 65.643 63.200 -0.004 0.000 1.115 178 S HN 0.119 nan 8.310 nan 0.000 0.459 179 A N 1.365 124.169 122.820 -0.025 0.000 2.466 179 A HA 0.815 5.135 4.320 0.001 0.000 0.284 179 A C -0.295 177.275 177.584 -0.023 0.000 1.049 179 A CA -0.257 51.761 52.037 -0.032 0.000 0.760 179 A CB 0.997 19.964 19.000 -0.054 0.000 1.274 179 A HN 1.770 nan 8.150 nan 0.000 0.412 180 T N -0.178 114.362 114.554 -0.023 0.000 2.924 180 T HA 0.768 5.119 4.350 0.001 0.000 0.291 180 T C -0.745 173.944 174.700 -0.018 0.000 1.045 180 T CA -0.674 61.420 62.100 -0.010 0.000 1.015 180 T CB 1.673 70.540 68.868 -0.002 0.000 1.103 180 T HN 0.955 nan 8.240 nan 0.000 0.496 181 Q N 0.669 120.475 119.800 0.010 0.000 2.337 181 Q HA 0.562 4.902 4.340 0.001 0.000 0.260 181 Q C -1.487 174.539 176.000 0.043 0.000 0.982 181 Q CA -0.847 54.975 55.803 0.032 0.000 0.734 181 Q CB 1.526 30.328 28.738 0.107 0.000 1.272 181 Q HN 0.596 nan 8.270 nan 0.000 0.461 182 T N 2.260 116.836 114.554 0.037 0.000 2.812 182 T HA 0.359 4.709 4.350 0.001 0.000 0.282 182 T C -0.556 174.173 174.700 0.048 0.000 0.990 182 T CA -0.696 61.426 62.100 0.037 0.000 0.960 182 T CB 1.429 70.313 68.868 0.026 0.000 0.948 182 T HN 0.528 nan 8.240 nan 0.000 0.438 183 R N 2.905 123.435 120.500 0.050 0.000 2.489 183 R HA 0.187 4.527 4.340 0.001 0.000 0.287 183 R C -0.569 175.762 176.300 0.052 0.000 1.053 183 R CA 0.161 56.294 56.100 0.056 0.000 1.036 183 R CB 0.408 30.740 30.300 0.054 0.000 0.966 183 R HN 0.629 nan 8.270 nan 0.000 0.432 184 Q N 2.992 122.827 119.800 0.058 0.000 2.323 184 Q HA 0.337 4.678 4.340 0.001 0.000 0.271 184 Q C -1.280 174.757 176.000 0.062 0.000 1.048 184 Q CA -0.997 54.839 55.803 0.055 0.000 0.792 184 Q CB 3.006 31.776 28.738 0.054 0.000 1.280 184 Q HN 0.372 nan 8.270 nan 0.000 0.441 185 V N 3.094 123.040 119.914 0.054 0.000 2.370 185 V HA 0.271 4.391 4.120 0.001 0.000 0.279 185 V C -0.246 175.873 176.094 0.042 0.000 1.029 185 V CA -0.615 61.710 62.300 0.042 0.000 0.870 185 V CB 1.290 33.145 31.823 0.052 0.000 0.984 185 V HN 0.653 nan 8.190 nan 0.000 0.451 186 Q N 2.985 122.787 119.800 0.004 0.000 2.342 186 Q HA 0.579 4.919 4.340 0.001 0.000 0.267 186 Q C -1.226 174.684 176.000 -0.150 0.000 1.038 186 Q CA -0.677 55.093 55.803 -0.055 0.000 0.832 186 Q CB 2.833 31.529 28.738 -0.071 0.000 1.323 186 Q HN 0.785 nan 8.270 nan 0.000 0.448 187 H N 0.113 119.088 119.070 -0.158 0.000 2.569 187 H HA 0.493 5.050 4.556 0.001 0.000 0.357 187 H C -1.159 173.966 175.328 -0.338 0.000 1.153 187 H CA -0.282 55.722 56.048 -0.072 0.000 1.193 187 H CB 1.181 30.927 29.762 -0.027 0.000 1.602 187 H HN 0.417 nan 8.280 nan 0.000 0.523 188 Y N 0.134 120.497 120.300 0.105 0.000 2.393 188 Y HA 0.130 4.681 4.550 0.001 0.000 0.341 188 Y C 1.484 177.409 175.900 0.041 0.000 0.988 188 Y CA -0.564 57.540 58.100 0.006 0.000 1.078 188 Y CB 1.954 40.338 38.460 -0.128 0.000 1.203 188 Y HN 0.766 nan 8.280 nan 0.000 0.453 189 S N -0.495 115.282 115.700 0.130 0.000 2.402 189 S HA -0.275 4.195 4.470 0.001 0.000 0.233 189 S C 1.999 176.651 174.600 0.088 0.000 1.030 189 S CA 1.347 59.597 58.200 0.084 0.000 1.003 189 S CB -1.237 61.991 63.200 0.046 0.000 0.813 189 S HN 0.938 nan 8.310 nan 0.000 0.477 190 C N 1.286 120.641 119.300 0.092 0.000 2.398 190 C HA 0.074 4.535 4.460 0.001 0.000 0.276 190 C C 1.387 176.427 174.990 0.084 0.000 1.222 190 C CA -0.652 58.403 59.018 0.062 0.000 1.746 190 C CB -1.992 25.762 27.740 0.023 0.000 2.039 190 C HN 0.668 nan 8.230 nan 0.000 0.470 191 C N 1.161 120.542 119.300 0.135 0.000 2.498 191 C HA 0.531 4.991 4.460 0.001 0.000 0.316 191 C C -0.921 174.189 174.990 0.200 0.000 1.209 191 C CA -0.727 58.387 59.018 0.159 0.000 1.518 191 C CB 1.407 29.268 27.740 0.201 0.000 2.147 191 C HN 0.424 nan 8.230 nan 0.000 0.483 192 P HA -0.008 nan 4.420 nan 0.000 0.231 192 P C -0.035 177.367 177.300 0.169 0.000 1.168 192 P CA 0.919 64.129 63.100 0.183 0.000 0.779 192 P CB 0.266 32.052 31.700 0.142 0.000 0.844 193 E N 2.816 123.026 120.200 0.018 0.000 2.384 193 E HA 0.163 4.514 4.350 0.001 0.000 0.266 193 E C -2.083 174.169 176.600 -0.581 0.000 1.012 193 E CA -2.120 54.028 56.400 -0.420 0.000 0.901 193 E CB -0.840 28.538 29.700 -0.536 0.000 0.967 193 E HN 0.320 nan 8.360 nan 0.000 0.435 194 P HA 0.096 nan 4.420 nan 0.000 0.274 194 P C -1.166 175.677 177.300 -0.761 0.000 1.231 194 P CA -0.156 62.413 63.100 -0.884 0.000 0.790 194 P CB 0.432 31.784 31.700 -0.579 0.000 0.951 195 Y N 0.885 121.012 120.300 -0.287 0.000 2.462 195 Y HA 0.440 4.990 4.550 0.001 0.000 0.346 195 Y C 0.335 176.232 175.900 -0.005 0.000 0.976 195 Y CA -0.871 57.189 58.100 -0.067 0.000 1.044 195 Y CB 1.824 40.334 38.460 0.085 0.000 1.230 195 Y HN 0.122 nan 8.280 nan 0.000 0.455 196 I N 2.809 123.491 120.570 0.185 0.000 2.509 196 I HA 0.386 4.557 4.170 0.001 0.000 0.293 196 I C -0.835 175.394 176.117 0.187 0.000 1.020 196 I CA -1.007 60.376 61.300 0.139 0.000 1.088 196 I CB 1.401 39.455 38.000 0.090 0.000 1.267 196 I HN 0.743 nan 8.210 nan 0.000 0.430 197 D N 3.837 124.324 120.400 0.144 0.000 2.559 197 D HA 0.609 5.250 4.640 0.001 0.000 0.250 197 D C -1.306 175.043 176.300 0.081 0.000 1.135 197 D CA -0.634 53.425 54.000 0.098 0.000 0.955 197 D CB 2.113 42.952 40.800 0.065 0.000 1.442 197 D HN 0.120 nan 8.370 nan 0.000 0.471 198 V N 1.226 121.193 119.914 0.089 0.000 2.357 198 V HA 0.414 4.535 4.120 0.001 0.000 0.284 198 V C -0.529 175.626 176.094 0.102 0.000 1.018 198 V CA -0.832 61.536 62.300 0.114 0.000 0.841 198 V CB 0.971 32.895 31.823 0.169 0.000 0.991 198 V HN 0.615 nan 8.190 nan 0.000 0.437 199 N N 4.245 122.976 118.700 0.052 0.000 2.420 199 N HA 0.330 5.071 4.740 0.001 0.000 0.249 199 N C -0.880 174.614 175.510 -0.026 0.000 1.033 199 N CA -0.389 52.667 53.050 0.009 0.000 0.944 199 N CB 1.219 39.713 38.487 0.011 0.000 1.113 199 N HN 0.591 nan 8.380 nan 0.000 0.502 200 L N 5.157 126.325 121.223 -0.092 0.000 2.260 200 L HA 0.495 4.835 4.340 0.001 0.000 0.289 200 L C -1.224 175.562 176.870 -0.140 0.000 1.057 200 L CA -0.381 54.337 54.840 -0.202 0.000 0.811 200 L CB 0.802 42.587 42.059 -0.457 0.000 1.184 200 L HN 0.264 nan 8.230 nan 0.000 0.429 201 V N 6.191 126.056 119.914 -0.081 0.000 2.409 201 V HA 0.533 4.653 4.120 0.001 0.000 0.291 201 V C -0.487 175.605 176.094 -0.004 0.000 1.020 201 V CA -0.611 61.678 62.300 -0.020 0.000 0.848 201 V CB 1.802 33.627 31.823 0.002 0.000 0.990 201 V HN 0.507 nan 8.190 nan 0.000 0.430 202 V N 5.356 125.301 119.914 0.052 0.000 2.487 202 V HA 0.481 4.601 4.120 0.001 0.000 0.298 202 V C -0.206 176.033 176.094 0.241 0.000 1.028 202 V CA -0.974 61.381 62.300 0.091 0.000 0.860 202 V CB 1.949 33.789 31.823 0.029 0.000 0.991 202 V HN 0.802 nan 8.190 nan 0.000 0.427 203 K N 5.577 126.089 120.400 0.185 0.000 2.235 203 K HA 0.761 5.082 4.320 0.001 0.000 0.266 203 K C -0.992 175.749 176.600 0.235 0.000 0.980 203 K CA -0.283 56.101 56.287 0.163 0.000 0.849 203 K CB 1.573 34.103 32.500 0.049 0.000 1.098 203 K HN 0.659 nan 8.250 nan 0.000 0.445 204 F N -0.012 119.930 119.950 -0.014 0.000 2.645 204 F HA 0.649 5.177 4.527 0.001 0.000 0.310 204 F C -1.075 174.754 175.800 0.048 0.000 1.102 204 F CA -1.333 56.670 58.000 0.007 0.000 0.952 204 F CB 1.466 40.468 39.000 0.004 0.000 1.326 204 F HN 0.447 nan 8.300 nan 0.000 0.456 205 R N 0.342 120.948 120.500 0.177 0.000 2.739 205 R HA 0.457 4.797 4.340 0.001 0.000 0.271 205 R C -1.667 174.805 176.300 0.287 0.000 1.010 205 R CA -0.993 55.172 56.100 0.108 0.000 0.897 205 R CB 1.808 32.121 30.300 0.022 0.000 1.236 205 R HN 0.791 nan 8.270 nan 0.000 0.466 206 E N 2.005 122.347 120.200 0.235 0.000 2.465 206 E HA -0.016 4.334 4.350 0.001 0.000 0.260 206 E C -0.148 176.481 176.600 0.047 0.000 0.980 206 E CA 0.155 56.629 56.400 0.124 0.000 0.927 206 E CB 0.898 30.636 29.700 0.063 0.000 0.934 206 E HN 0.262 nan 8.360 nan 0.000 0.459 207 R N 0.000 120.494 120.500 -0.009 0.000 2.786 207 R HA 0.000 4.340 4.340 0.001 0.000 0.208 207 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 207 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 207 R HN 0.000 nan 8.270 nan 0.000 0.535