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 3a54_1_A DATA FIRST_RESID 20 DATA SEQUENCE KLKDFGKTVP VGIDEENGMI KVSFMLTQQF YEIKPTKENE QYIGMLRQAV DATA SEQUENCE KNESPVHIFL KPNSNEIGKV ESASPEDVRY FKTILTKEVK GQTNKLASVI DATA SEQUENCE PDVATLNSLF NQIKNQScGT STASSPcITF RYPVDGCYAR AHKMRQILMN DATA SEQUENCE NGYDCEKQFV YGNLKASTGT ccVAWSYHVA ILVSYKNASG VTEKRIIDPS DATA SEQUENCE LFSSGPVTDT AWRNACVNTS cGSASVSSYA NTAGNVYYRS PSNSYLYDNN DATA SEQUENCE LINTNcVLTK FSLLSGcSPS PAPDVSScGF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 20 K HA 0.000 nan 4.320 nan 0.000 0.191 20 K C 0.000 176.636 176.600 0.059 0.000 0.988 20 K CA 0.000 56.309 56.287 0.037 0.000 0.838 20 K CB 0.000 32.516 32.500 0.027 0.000 1.064 21 L N 2.780 124.043 121.223 0.066 0.000 2.418 21 L HA 0.326 4.667 4.340 0.002 0.000 0.265 21 L C 0.113 177.090 176.870 0.179 0.000 1.143 21 L CA -0.455 54.458 54.840 0.120 0.000 0.809 21 L CB 0.888 43.020 42.059 0.122 0.000 1.124 21 L HN 0.058 nan 8.230 nan 0.000 0.456 22 K N 1.721 122.233 120.400 0.188 0.000 2.227 22 K HA 0.074 4.395 4.320 0.002 0.000 0.280 22 K C -0.742 175.972 176.600 0.190 0.000 1.041 22 K CA -0.637 55.756 56.287 0.177 0.000 0.905 22 K CB 0.859 33.453 32.500 0.157 0.000 1.068 22 K HN 0.427 nan 8.250 nan 0.000 0.470 23 D N 4.559 125.041 120.400 0.137 0.000 2.338 23 D HA -0.040 4.601 4.640 0.002 0.000 0.255 23 D C 0.242 176.516 176.300 -0.044 0.000 1.237 23 D CA -0.101 53.871 54.000 -0.048 0.000 0.883 23 D CB 0.204 41.021 40.800 0.029 0.000 1.087 23 D HN 0.502 nan 8.370 nan 0.000 0.485 24 F N 3.502 123.298 119.950 -0.257 0.000 2.743 24 F HA 0.233 4.761 4.527 0.001 0.000 0.297 24 F C 1.235 176.893 175.800 -0.238 0.000 1.131 24 F CA 1.135 59.011 58.000 -0.206 0.000 1.426 24 F CB 0.148 38.991 39.000 -0.261 0.000 1.116 24 F HN 0.569 nan 8.300 nan 0.000 0.583 25 G N 1.435 110.095 108.800 -0.234 0.000 2.660 25 G HA2 -0.184 3.777 3.960 0.002 0.000 0.215 25 G HA3 -0.184 3.777 3.960 0.002 0.000 0.215 25 G C -0.948 173.724 174.900 -0.379 0.000 1.345 25 G CA -0.630 44.236 45.100 -0.390 0.000 0.877 25 G HN 0.219 nan 8.290 nan 0.000 0.549 26 K N 0.180 120.375 120.400 -0.342 0.000 2.143 26 K HA 0.749 5.070 4.320 0.002 0.000 0.272 26 K C 0.169 176.733 176.600 -0.060 0.000 1.001 26 K CA 0.094 56.267 56.287 -0.191 0.000 0.915 26 K CB 1.579 34.072 32.500 -0.011 0.000 1.047 26 K HN 0.961 nan 8.250 nan 0.000 0.458 27 T N -0.481 113.920 114.554 -0.256 0.000 2.739 27 T HA 0.338 4.689 4.350 0.002 0.000 0.303 27 T C -1.660 172.789 174.700 -0.419 0.000 1.389 27 T CA -0.608 61.334 62.100 -0.263 0.000 1.001 27 T CB 1.365 70.111 68.868 -0.204 0.000 1.436 27 T HN 0.126 nan 8.240 nan 0.000 0.500 28 V N 4.477 124.247 119.914 -0.239 0.000 2.347 28 V HA 0.495 4.616 4.120 0.002 0.000 0.280 28 V C -2.218 173.967 176.094 0.152 0.000 1.021 28 V CA -1.782 60.445 62.300 -0.122 0.000 0.847 28 V CB 1.353 33.111 31.823 -0.107 0.000 0.990 28 V HN 0.702 nan 8.190 nan 0.000 0.444 29 P HA 0.165 nan 4.420 nan 0.000 0.275 29 P C 0.409 177.774 177.300 0.108 0.000 1.227 29 P CA 0.093 63.352 63.100 0.266 0.000 0.781 29 P CB 1.355 33.162 31.700 0.178 0.000 0.906 30 V N -0.511 119.447 119.914 0.074 0.000 3.432 30 V HA 0.634 4.755 4.120 0.002 0.000 0.298 30 V C 0.427 176.547 176.094 0.043 0.000 1.464 30 V CA 0.398 62.735 62.300 0.063 0.000 1.046 30 V CB 0.156 32.044 31.823 0.109 0.000 0.887 30 V HN 0.646 nan 8.190 nan 0.000 0.441 31 G N 0.000 108.820 108.800 0.032 0.000 2.732 31 G HA2 0.688 4.649 3.960 0.002 0.000 0.296 31 G HA3 0.688 4.649 3.960 0.002 0.000 0.296 31 G C -1.990 172.933 174.900 0.037 0.000 1.448 31 G CA -0.494 44.639 45.100 0.055 0.000 0.911 31 G HN 0.337 nan 8.290 nan 0.000 0.528 32 I N 1.336 121.931 120.570 0.041 0.000 2.548 32 I HA 0.533 4.704 4.170 0.002 0.000 0.287 32 I C -1.922 174.212 176.117 0.027 0.000 1.103 32 I CA -0.664 60.652 61.300 0.027 0.000 1.049 32 I CB 2.192 40.200 38.000 0.014 0.000 1.232 32 I HN 0.527 nan 8.210 nan 0.000 0.429 33 D N 5.384 125.792 120.400 0.014 0.000 2.527 33 D HA 0.443 5.084 4.640 0.002 0.000 0.233 33 D C -1.222 175.057 176.300 -0.036 0.000 1.063 33 D CA -0.243 53.751 54.000 -0.010 0.000 0.880 33 D CB 2.149 42.934 40.800 -0.025 0.000 1.457 33 D HN 0.367 nan 8.370 nan 0.000 0.475 34 E N 0.841 121.021 120.200 -0.034 0.000 2.175 34 E HA 0.506 4.857 4.350 0.002 0.000 0.278 34 E C -0.909 175.655 176.600 -0.060 0.000 0.969 34 E CA -0.431 55.946 56.400 -0.040 0.000 0.796 34 E CB 1.470 31.156 29.700 -0.023 0.000 1.104 34 E HN 0.335 nan 8.360 nan 0.000 0.395 35 E N 3.170 123.327 120.200 -0.072 0.000 2.311 35 E HA 0.129 4.480 4.350 0.002 0.000 0.281 35 E C -1.119 175.442 176.600 -0.065 0.000 0.905 35 E CA -0.662 55.690 56.400 -0.080 0.000 0.778 35 E CB 0.583 30.208 29.700 -0.125 0.000 1.240 35 E HN 0.664 nan 8.360 nan 0.000 0.410 36 N N 3.251 121.921 118.700 -0.051 0.000 2.689 36 N HA -0.288 4.453 4.740 0.002 0.000 0.263 36 N C 0.550 176.040 175.510 -0.032 0.000 0.987 36 N CA 1.342 54.368 53.050 -0.040 0.000 0.782 36 N CB -1.845 36.616 38.487 -0.044 0.000 0.903 36 N HN 1.025 nan 8.380 nan 0.000 0.547 37 G N -1.235 107.549 108.800 -0.027 0.000 2.153 37 G HA2 -0.344 3.617 3.960 0.002 0.000 0.252 37 G HA3 -0.344 3.617 3.960 0.002 0.000 0.252 37 G C -0.131 174.760 174.900 -0.016 0.000 0.994 37 G CA 0.834 45.923 45.100 -0.018 0.000 0.698 37 G HN 0.794 nan 8.290 nan 0.000 0.521 38 M N -0.328 119.257 119.600 -0.025 0.000 2.501 38 M HA 0.704 5.185 4.480 0.002 0.000 0.293 38 M C -0.654 175.628 176.300 -0.030 0.000 1.192 38 M CA -0.988 54.299 55.300 -0.021 0.000 0.886 38 M CB 1.844 34.430 32.600 -0.025 0.000 1.710 38 M HN 0.040 nan 8.290 nan 0.000 0.457 39 I N 3.801 124.364 120.570 -0.013 0.000 2.325 39 I HA 0.287 4.458 4.170 0.002 0.000 0.291 39 I C -0.395 175.709 176.117 -0.022 0.000 1.019 39 I CA -0.471 60.820 61.300 -0.014 0.000 1.302 39 I CB 0.970 38.977 38.000 0.011 0.000 1.401 39 I HN 0.505 nan 8.210 nan 0.000 0.485 40 K N 6.057 126.422 120.400 -0.059 0.000 2.211 40 K HA 0.572 4.893 4.320 0.002 0.000 0.275 40 K C -1.008 175.608 176.600 0.027 0.000 1.024 40 K CA -0.619 55.625 56.287 -0.072 0.000 0.887 40 K CB 2.125 34.429 32.500 -0.326 0.000 1.084 40 K HN 0.310 nan 8.250 nan 0.000 0.463 41 V N 2.201 122.155 119.914 0.066 0.000 2.459 41 V HA 0.282 4.403 4.120 0.002 0.000 0.295 41 V C -0.116 175.919 176.094 -0.099 0.000 1.029 41 V CA -0.805 61.455 62.300 -0.067 0.000 0.874 41 V CB 1.636 33.323 31.823 -0.227 0.000 0.985 41 V HN 0.898 nan 8.190 nan 0.000 0.438 42 S N 3.591 119.202 115.700 -0.148 0.000 2.578 42 S HA 0.893 5.364 4.470 0.002 0.000 0.301 42 S C -1.079 173.332 174.600 -0.316 0.000 1.091 42 S CA -0.602 57.504 58.200 -0.156 0.000 1.032 42 S CB 1.716 64.931 63.200 0.025 0.000 1.064 42 S HN 0.318 nan 8.310 nan 0.000 0.508 43 F N 0.911 120.940 119.950 0.133 0.000 2.611 43 F HA 0.545 5.073 4.527 0.001 0.000 0.324 43 F C 0.491 176.294 175.800 0.005 0.000 1.061 43 F CA -1.654 56.383 58.000 0.061 0.000 0.954 43 F CB 1.554 40.581 39.000 0.045 0.000 1.301 43 F HN 0.738 nan 8.300 nan 0.000 0.482 44 M N 1.661 121.343 119.600 0.136 0.000 2.252 44 M HA 0.281 4.762 4.480 0.002 0.000 0.329 44 M C 0.471 176.478 176.300 -0.488 0.000 1.101 44 M CA 0.196 55.328 55.300 -0.280 0.000 1.117 44 M CB 0.540 33.030 32.600 -0.184 0.000 1.563 44 M HN 0.853 nan 8.290 nan 0.000 0.445 45 L N -1.882 118.561 121.223 -1.299 0.000 3.370 45 L HA -0.256 4.085 4.340 0.002 0.000 0.308 45 L C 1.076 177.849 176.870 -0.162 0.000 4.222 45 L CA 2.081 56.385 54.840 -0.893 0.000 1.163 45 L CB -1.815 39.833 42.059 -0.686 0.000 3.373 45 L HN 1.060 nan 8.230 nan 0.000 0.809 46 T N 0.769 115.375 114.554 0.087 0.000 2.930 46 T HA 0.121 4.472 4.350 0.002 0.000 0.306 46 T C 0.833 175.774 174.700 0.403 0.000 1.045 46 T CA 0.523 62.838 62.100 0.358 0.000 1.134 46 T CB 1.285 70.429 68.868 0.460 0.000 0.961 46 T HN 0.323 nan 8.240 nan 0.000 0.545 47 Q N 1.540 121.498 119.800 0.265 0.000 2.451 47 Q HA 0.052 4.393 4.340 0.002 0.000 0.206 47 Q C 0.591 176.615 176.000 0.040 0.000 0.947 47 Q CA 0.058 55.886 55.803 0.043 0.000 0.937 47 Q CB 0.207 28.753 28.738 -0.320 0.000 1.025 47 Q HN 0.614 nan 8.270 nan 0.000 0.511 48 Q N 0.443 120.316 119.800 0.122 0.000 2.332 48 Q HA 0.101 4.441 4.340 0.002 0.000 0.263 48 Q C -1.174 174.764 176.000 -0.103 0.000 0.979 48 Q CA 0.209 56.016 55.803 0.006 0.000 0.885 48 Q CB 0.421 29.162 28.738 0.003 0.000 1.218 48 Q HN 0.050 nan 8.270 nan 0.000 0.405 49 F N 3.466 123.368 119.950 -0.079 0.000 2.396 49 F HA 0.343 4.871 4.527 0.002 0.000 0.343 49 F C -0.398 175.198 175.800 -0.341 0.000 1.104 49 F CA -0.314 57.628 58.000 -0.096 0.000 1.161 49 F CB 0.732 39.701 39.000 -0.052 0.000 1.146 49 F HN 0.532 nan 8.300 nan 0.000 0.522 50 Y N 0.960 121.352 120.300 0.153 0.000 2.528 50 Y HA 0.483 5.034 4.550 0.001 0.000 0.335 50 Y C -0.330 175.594 175.900 0.040 0.000 1.093 50 Y CA -1.018 57.126 58.100 0.073 0.000 1.134 50 Y CB 1.508 40.000 38.460 0.053 0.000 1.253 50 Y HN 0.479 nan 8.280 nan 0.000 0.478 51 E N 1.745 122.050 120.200 0.174 0.000 2.312 51 E HA 0.655 5.006 4.350 0.002 0.000 0.267 51 E C -1.568 175.091 176.600 0.098 0.000 0.894 51 E CA -0.925 55.529 56.400 0.089 0.000 0.773 51 E CB 3.291 33.016 29.700 0.041 0.000 1.241 51 E HN 0.490 nan 8.360 nan 0.000 0.432 52 I N 1.237 121.850 120.570 0.071 0.000 2.656 52 I HA 0.296 4.467 4.170 0.002 0.000 0.292 52 I C -1.340 174.813 176.117 0.060 0.000 1.144 52 I CA -0.736 60.612 61.300 0.081 0.000 1.038 52 I CB 1.536 39.597 38.000 0.101 0.000 1.244 52 I HN 0.350 nan 8.210 nan 0.000 0.420 53 K N 8.395 128.833 120.400 0.062 0.000 2.249 53 K HA 0.448 4.769 4.320 0.002 0.000 0.280 53 K C -2.242 174.384 176.600 0.044 0.000 1.033 53 K CA -1.621 54.693 56.287 0.043 0.000 0.946 53 K CB 0.970 33.494 32.500 0.039 0.000 1.005 53 K HN 0.262 nan 8.250 nan 0.000 0.469 54 P HA 0.037 nan 4.420 nan 0.000 0.225 54 P C -0.838 176.471 177.300 0.016 0.000 1.813 54 P CA -0.262 62.852 63.100 0.022 0.000 1.013 54 P CB -0.190 31.518 31.700 0.012 0.000 1.961 55 T N -2.220 112.346 114.554 0.020 0.000 2.944 55 T HA 0.345 4.696 4.350 0.002 0.000 0.284 55 T C 1.347 176.045 174.700 -0.003 0.000 1.010 55 T CA -0.828 61.279 62.100 0.011 0.000 1.025 55 T CB 1.843 70.722 68.868 0.018 0.000 1.079 55 T HN -0.046 nan 8.240 nan 0.000 0.516 56 K N 0.513 120.906 120.400 -0.012 0.000 2.113 56 K HA -0.188 4.133 4.320 0.002 0.000 0.208 56 K C 2.283 178.853 176.600 -0.050 0.000 1.047 56 K CA 2.114 58.385 56.287 -0.027 0.000 0.928 56 K CB -0.140 32.346 32.500 -0.024 0.000 0.716 56 K HN 0.906 nan 8.250 nan 0.000 0.446 57 E N 0.219 120.395 120.200 -0.041 0.000 2.274 57 E HA -0.115 4.236 4.350 0.002 0.000 0.194 57 E C 1.115 177.641 176.600 -0.123 0.000 0.996 57 E CA 0.866 57.223 56.400 -0.070 0.000 0.840 57 E CB 0.016 29.701 29.700 -0.024 0.000 0.772 57 E HN 0.143 nan 8.360 nan 0.000 0.491 58 N N 0.951 119.624 118.700 -0.045 0.000 2.336 58 N HA -0.026 4.715 4.740 0.002 0.000 0.189 58 N C 1.099 176.574 175.510 -0.058 0.000 1.113 58 N CA 0.342 53.390 53.050 -0.003 0.000 0.858 58 N CB 0.391 38.955 38.487 0.129 0.000 0.970 58 N HN 0.408 nan 8.380 nan 0.000 0.471 59 E N 0.559 120.705 120.200 -0.090 0.000 2.118 59 E HA -0.186 4.165 4.350 0.002 0.000 0.195 59 E C 1.176 177.735 176.600 -0.068 0.000 0.992 59 E CA 1.150 57.516 56.400 -0.057 0.000 0.804 59 E CB 0.331 30.000 29.700 -0.052 0.000 0.741 59 E HN 0.148 nan 8.360 nan 0.000 0.458 60 Q N -0.583 119.120 119.800 -0.163 0.000 2.096 60 Q HA -0.129 4.212 4.340 0.002 0.000 0.197 60 Q C 2.009 177.998 176.000 -0.017 0.000 0.964 60 Q CA 1.067 56.795 55.803 -0.125 0.000 0.838 60 Q CB -0.494 28.136 28.738 -0.180 0.000 0.906 60 Q HN 0.454 nan 8.270 nan 0.000 0.444 61 Y N 0.814 121.131 120.300 0.028 0.000 2.165 61 Y HA -0.158 4.393 4.550 0.002 0.000 0.286 61 Y C 2.294 178.220 175.900 0.044 0.000 1.155 61 Y CA 0.391 58.516 58.100 0.043 0.000 1.164 61 Y CB -0.867 37.622 38.460 0.049 0.000 0.978 61 Y HN 0.052 nan 8.280 nan 0.000 0.513 62 I N -0.663 120.012 120.570 0.175 0.000 2.252 62 I HA -0.201 3.969 4.170 0.002 0.000 0.245 62 I C 2.680 178.845 176.117 0.079 0.000 1.102 62 I CA 1.384 62.750 61.300 0.111 0.000 1.385 62 I CB -0.891 37.153 38.000 0.073 0.000 1.064 62 I HN 0.242 nan 8.210 nan 0.000 0.414 63 G N 0.752 109.587 108.800 0.059 0.000 2.440 63 G HA2 -0.255 3.706 3.960 0.002 0.000 0.218 63 G HA3 -0.255 3.706 3.960 0.002 0.000 0.218 63 G C 1.733 176.669 174.900 0.059 0.000 1.154 63 G CA 0.641 45.768 45.100 0.045 0.000 0.767 63 G HN 0.226 nan 8.290 nan 0.000 0.552 64 M N -0.118 119.535 119.600 0.087 0.000 2.108 64 M HA 0.018 4.499 4.480 0.002 0.000 0.261 64 M C 2.563 178.915 176.300 0.086 0.000 1.066 64 M CA 1.165 56.521 55.300 0.094 0.000 1.107 64 M CB -0.410 32.273 32.600 0.139 0.000 1.356 64 M HN 0.147 nan 8.290 nan 0.000 0.406 65 L N -0.659 120.624 121.223 0.100 0.000 2.056 65 L HA -0.191 4.150 4.340 0.002 0.000 0.207 65 L C 2.664 179.569 176.870 0.058 0.000 1.078 65 L CA 1.297 56.191 54.840 0.089 0.000 0.749 65 L CB -0.596 41.519 42.059 0.094 0.000 0.901 65 L HN 0.264 nan 8.230 nan 0.000 0.433 66 R N -0.469 120.061 120.500 0.049 0.000 2.073 66 R HA -0.164 4.177 4.340 0.002 0.000 0.234 66 R C 2.361 178.678 176.300 0.028 0.000 1.134 66 R CA 1.129 57.248 56.100 0.033 0.000 0.952 66 R CB -0.292 30.025 30.300 0.028 0.000 0.850 66 R HN 0.397 nan 8.270 nan 0.000 0.433 67 Q N 0.110 119.929 119.800 0.031 0.000 2.119 67 Q HA -0.048 4.293 4.340 0.002 0.000 0.201 67 Q C 2.118 178.131 176.000 0.022 0.000 0.972 67 Q CA 1.600 57.418 55.803 0.024 0.000 0.847 67 Q CB -0.234 28.520 28.738 0.026 0.000 0.903 67 Q HN 0.340 nan 8.270 nan 0.000 0.433 68 A N 0.311 123.149 122.820 0.030 0.000 1.930 68 A HA -0.088 4.233 4.320 0.002 0.000 0.217 68 A C 2.444 180.040 177.584 0.019 0.000 1.175 68 A CA 1.219 53.269 52.037 0.023 0.000 0.627 68 A CB -0.527 18.492 19.000 0.032 0.000 0.815 68 A HN 0.193 nan 8.150 nan 0.000 0.443 69 V N 0.347 120.277 119.914 0.026 0.000 2.295 69 V HA -0.275 3.846 4.120 0.002 0.000 0.246 69 V C 2.543 178.641 176.094 0.007 0.000 1.049 69 V CA 2.381 64.693 62.300 0.020 0.000 1.024 69 V CB -0.633 31.201 31.823 0.019 0.000 0.648 69 V HN 0.707 nan 8.190 nan 0.000 0.447 70 K N 0.219 120.622 120.400 0.006 0.000 2.063 70 K HA -0.204 4.117 4.320 0.002 0.000 0.208 70 K C 1.592 178.188 176.600 -0.007 0.000 1.048 70 K CA 1.929 58.215 56.287 -0.002 0.000 0.928 70 K CB -0.114 32.387 32.500 0.002 0.000 0.713 70 K HN 0.437 nan 8.250 nan 0.000 0.442 71 N N 0.961 119.659 118.700 -0.003 0.000 2.280 71 N HA -0.056 4.685 4.740 0.002 0.000 0.192 71 N C -0.742 174.763 175.510 -0.008 0.000 1.109 71 N CA 0.256 53.302 53.050 -0.006 0.000 0.855 71 N CB 0.655 39.142 38.487 -0.000 0.000 0.974 71 N HN 0.280 nan 8.380 nan 0.000 0.482 72 E N 0.710 120.905 120.200 -0.008 0.000 2.230 72 E HA -0.176 4.175 4.350 0.002 0.000 0.206 72 E C -1.152 175.438 176.600 -0.017 0.000 1.309 72 E CA 0.135 56.531 56.400 -0.008 0.000 0.697 72 E CB -1.083 28.610 29.700 -0.010 0.000 1.146 72 E HN 0.096 nan 8.360 nan 0.000 0.363 73 S N 1.132 116.814 115.700 -0.029 0.000 2.568 73 S HA 0.632 5.103 4.470 0.002 0.000 0.302 73 S C -2.426 172.097 174.600 -0.129 0.000 1.082 73 S CA -1.171 56.998 58.200 -0.053 0.000 1.009 73 S CB 2.033 65.222 63.200 -0.020 0.000 1.069 73 S HN 0.191 nan 8.310 nan 0.000 0.500 74 P HA 0.424 nan 4.420 nan 0.000 0.277 74 P C -0.823 176.363 177.300 -0.190 0.000 1.240 74 P CA -0.412 62.434 63.100 -0.423 0.000 0.798 74 P CB 0.780 32.016 31.700 -0.773 0.000 0.979 75 V N -1.451 118.361 119.914 -0.169 0.000 3.160 75 V HA 0.522 4.643 4.120 0.002 0.000 0.310 75 V C -0.908 175.174 176.094 -0.020 0.000 1.181 75 V CA -1.018 61.263 62.300 -0.032 0.000 1.047 75 V CB 1.836 33.679 31.823 0.034 0.000 1.068 75 V HN 0.658 nan 8.190 nan 0.000 0.441 76 H N 1.482 120.528 119.070 -0.039 0.000 2.504 76 H HA 0.673 5.230 4.556 0.001 0.000 0.322 76 H C -1.063 174.199 175.328 -0.110 0.000 1.055 76 H CA -0.993 55.007 56.048 -0.081 0.000 1.231 76 H CB 1.227 30.997 29.762 0.014 0.000 1.417 76 H HN 0.595 nan 8.280 nan 0.000 0.472 77 I N 6.363 126.956 120.570 0.038 0.000 2.392 77 I HA 0.174 4.345 4.170 0.002 0.000 0.295 77 I C -0.650 175.301 176.117 -0.276 0.000 0.985 77 I CA -0.350 60.893 61.300 -0.095 0.000 1.221 77 I CB 0.843 38.664 38.000 -0.297 0.000 1.366 77 I HN 0.570 nan 8.210 nan 0.000 0.467 78 F N 5.858 125.781 119.950 -0.046 0.000 2.507 78 F HA 0.550 5.078 4.527 0.002 0.000 0.325 78 F C -0.025 175.760 175.800 -0.025 0.000 1.116 78 F CA -0.626 57.358 58.000 -0.027 0.000 0.930 78 F CB 1.708 40.647 39.000 -0.102 0.000 1.146 78 F HN 0.098 nan 8.300 nan 0.000 0.447 79 L N 2.938 124.268 121.223 0.179 0.000 2.331 79 L HA 0.492 4.833 4.340 0.002 0.000 0.275 79 L C -0.195 176.762 176.870 0.144 0.000 1.022 79 L CA -1.236 53.690 54.840 0.144 0.000 0.812 79 L CB 1.748 43.905 42.059 0.163 0.000 1.257 79 L HN 0.532 nan 8.230 nan 0.000 0.435 80 K N 2.872 123.345 120.400 0.121 0.000 2.448 80 K HA 0.154 4.475 4.320 0.002 0.000 0.278 80 K C -2.252 174.413 176.600 0.109 0.000 1.009 80 K CA -1.414 54.934 56.287 0.101 0.000 0.995 80 K CB 0.110 32.661 32.500 0.085 0.000 0.917 80 K HN 0.289 nan 8.250 nan 0.000 0.481 81 P HA -0.113 nan 4.420 nan 0.000 0.267 81 P C -0.714 176.639 177.300 0.089 0.000 1.200 81 P CA 0.111 63.268 63.100 0.095 0.000 0.772 81 P CB 0.338 32.084 31.700 0.076 0.000 0.855 82 N N -1.093 117.664 118.700 0.095 0.000 2.740 82 N HA -0.150 4.591 4.740 0.002 0.000 0.248 82 N C -0.100 175.460 175.510 0.082 0.000 1.062 82 N CA 1.485 54.585 53.050 0.083 0.000 0.704 82 N CB -1.748 36.777 38.487 0.063 0.000 0.968 82 N HN 0.752 nan 8.380 nan 0.000 0.547 83 S N -1.047 114.716 115.700 0.105 0.000 2.643 83 S HA 0.498 4.969 4.470 0.002 0.000 0.270 83 S C 0.263 174.942 174.600 0.132 0.000 1.166 83 S CA -0.631 57.627 58.200 0.096 0.000 0.815 83 S CB 1.339 64.591 63.200 0.087 0.000 1.139 83 S HN 0.128 nan 8.310 nan 0.000 0.472 84 N N 0.044 118.800 118.700 0.093 0.000 2.279 84 N HA 0.119 4.860 4.740 0.002 0.000 0.226 84 N C -0.204 175.440 175.510 0.222 0.000 1.126 84 N CA -0.302 52.811 53.050 0.106 0.000 0.846 84 N CB 0.133 38.523 38.487 -0.162 0.000 1.050 84 N HN 0.813 nan 8.380 nan 0.000 0.502 85 E N 1.070 121.376 120.200 0.176 0.000 2.174 85 E HA 0.274 4.625 4.350 0.002 0.000 0.282 85 E C -0.514 176.178 176.600 0.153 0.000 0.992 85 E CA -0.640 55.850 56.400 0.150 0.000 0.803 85 E CB 0.996 30.755 29.700 0.098 0.000 1.090 85 E HN 0.198 nan 8.360 nan 0.000 0.396 86 I N 4.178 124.835 120.570 0.145 0.000 2.471 86 I HA 0.112 4.283 4.170 0.002 0.000 0.286 86 I C 1.280 177.437 176.117 0.067 0.000 1.079 86 I CA 0.244 61.601 61.300 0.096 0.000 1.398 86 I CB 1.224 39.280 38.000 0.093 0.000 1.403 86 I HN 0.779 nan 8.210 nan 0.000 0.530 87 G N 5.677 114.503 108.800 0.042 0.000 2.762 87 G HA2 0.104 4.065 3.960 0.002 0.000 0.209 87 G HA3 0.104 4.065 3.960 0.002 0.000 0.209 87 G C 0.350 175.168 174.900 -0.136 0.000 1.134 87 G CA 0.095 45.204 45.100 0.015 0.000 0.781 87 G HN 0.543 nan 8.290 nan 0.000 0.528 88 K N -0.325 119.916 120.400 -0.265 0.000 2.562 88 K HA 0.525 4.846 4.320 0.002 0.000 0.267 88 K C -2.053 174.272 176.600 -0.460 0.000 0.938 88 K CA -0.555 55.294 56.287 -0.731 0.000 0.840 88 K CB 2.554 34.746 32.500 -0.514 0.000 1.390 88 K HN -0.124 nan 8.250 nan 0.000 0.428 89 V N 2.786 122.267 119.914 -0.720 0.000 2.588 89 V HA 0.446 4.567 4.120 0.002 0.000 0.304 89 V C -0.803 175.310 176.094 0.032 0.000 1.042 89 V CA -0.740 61.488 62.300 -0.120 0.000 0.877 89 V CB 1.711 33.544 31.823 0.018 0.000 0.996 89 V HN 0.808 nan 8.190 nan 0.000 0.425 90 E N 1.583 121.875 120.200 0.153 0.000 2.263 90 E HA 0.566 4.917 4.350 0.002 0.000 0.264 90 E C -0.457 176.246 176.600 0.172 0.000 0.923 90 E CA -0.654 55.846 56.400 0.166 0.000 0.802 90 E CB 2.246 32.048 29.700 0.170 0.000 1.228 90 E HN 0.786 nan 8.360 nan 0.000 0.417 91 S N 0.305 116.090 115.700 0.140 0.000 2.600 91 S HA 0.509 4.980 4.470 0.002 0.000 0.265 91 S C 0.080 174.751 174.600 0.120 0.000 1.325 91 S CA -0.855 57.413 58.200 0.112 0.000 1.002 91 S CB 1.131 64.384 63.200 0.089 0.000 0.921 91 S HN 0.567 nan 8.310 nan 0.000 0.554 92 A N 1.610 124.479 122.820 0.082 0.000 2.293 92 A HA 0.671 4.992 4.320 0.002 0.000 0.302 92 A C 0.663 178.296 177.584 0.081 0.000 1.119 92 A CA -0.452 51.631 52.037 0.077 0.000 0.823 92 A CB 0.305 19.326 19.000 0.035 0.000 1.097 92 A HN 1.345 nan 8.150 nan 0.000 0.491 93 S N 1.313 117.066 115.700 0.088 0.000 2.624 93 S HA 0.375 4.846 4.470 0.002 0.000 0.263 93 S C -2.018 172.629 174.600 0.078 0.000 1.287 93 S CA -0.787 57.460 58.200 0.077 0.000 0.990 93 S CB 0.415 63.658 63.200 0.072 0.000 0.950 93 S HN 0.406 nan 8.310 nan 0.000 0.561 94 P HA -0.107 nan 4.420 nan 0.000 0.216 94 P C 1.538 178.885 177.300 0.079 0.000 1.150 94 P CA 0.946 64.084 63.100 0.064 0.000 0.837 94 P CB 0.012 31.741 31.700 0.049 0.000 0.786 95 E N 0.154 120.399 120.200 0.075 0.000 2.077 95 E HA -0.208 4.143 4.350 0.002 0.000 0.193 95 E C 1.351 178.033 176.600 0.137 0.000 0.989 95 E CA 1.351 57.800 56.400 0.082 0.000 0.800 95 E CB -0.511 29.217 29.700 0.048 0.000 0.746 95 E HN 0.174 nan 8.360 nan 0.000 0.452 96 D N 0.232 120.726 120.400 0.157 0.000 2.097 96 D HA -0.135 4.506 4.640 0.002 0.000 0.195 96 D C 2.148 178.671 176.300 0.372 0.000 0.989 96 D CA 1.040 55.212 54.000 0.285 0.000 0.827 96 D CB -0.304 40.632 40.800 0.227 0.000 0.966 96 D HN 0.094 nan 8.370 nan 0.000 0.456 97 V N 0.912 120.955 119.914 0.215 0.000 2.343 97 V HA -0.230 3.891 4.120 0.002 0.000 0.247 97 V C 2.589 178.784 176.094 0.168 0.000 1.051 97 V CA 1.579 63.982 62.300 0.172 0.000 1.036 97 V CB -0.412 31.469 31.823 0.096 0.000 0.654 97 V HN 0.127 nan 8.190 nan 0.000 0.451 98 R N -1.293 119.293 120.500 0.142 0.000 2.081 98 R HA -0.210 4.131 4.340 0.002 0.000 0.235 98 R C 2.397 178.761 176.300 0.107 0.000 1.131 98 R CA 2.092 58.254 56.100 0.103 0.000 0.960 98 R CB -0.423 29.928 30.300 0.086 0.000 0.856 98 R HN 0.624 nan 8.270 nan 0.000 0.436 99 Y N 0.171 120.485 120.300 0.024 0.000 2.145 99 Y HA -0.213 4.338 4.550 0.001 0.000 0.286 99 Y C 1.696 177.521 175.900 -0.125 0.000 1.145 99 Y CA 1.736 59.788 58.100 -0.079 0.000 1.148 99 Y CB -0.568 37.800 38.460 -0.152 0.000 0.981 99 Y HN -0.015 nan 8.280 nan 0.000 0.507 100 F N 0.711 120.597 119.950 -0.107 0.000 2.269 100 F HA -0.146 4.382 4.527 0.001 0.000 0.301 100 F C 2.244 177.929 175.800 -0.192 0.000 1.082 100 F CA 1.628 59.507 58.000 -0.202 0.000 1.360 100 F CB -0.303 38.676 39.000 -0.036 0.000 1.041 100 F HN -0.017 nan 8.300 nan 0.000 0.512 101 K N -0.415 120.002 120.400 0.028 0.000 2.148 101 K HA -0.139 4.182 4.320 0.002 0.000 0.204 101 K C 2.152 178.701 176.600 -0.085 0.000 1.050 101 K CA 1.769 58.048 56.287 -0.013 0.000 0.942 101 K CB -0.468 32.038 32.500 0.009 0.000 0.724 101 K HN 0.371 nan 8.250 nan 0.000 0.446 102 T N -0.435 114.017 114.554 -0.170 0.000 2.942 102 T HA -0.058 4.292 4.350 0.002 0.000 0.265 102 T C 1.964 176.516 174.700 -0.247 0.000 1.062 102 T CA 0.916 62.902 62.100 -0.189 0.000 1.139 102 T CB -0.355 68.399 68.868 -0.190 0.000 0.883 102 T HN 0.357 nan 8.240 nan 0.000 0.468 103 I N -1.625 118.700 120.570 -0.409 0.000 3.081 103 I HA 0.440 4.611 4.170 0.002 0.000 0.274 103 I C 0.626 176.615 176.117 -0.214 0.000 1.178 103 I CA -0.199 60.860 61.300 -0.401 0.000 1.460 103 I CB 0.005 37.592 38.000 -0.689 0.000 1.137 103 I HN 0.080 nan 8.210 nan 0.000 0.443 104 L N 2.237 123.382 121.223 -0.130 0.000 2.321 104 L HA 0.535 4.876 4.340 0.002 0.000 0.272 104 L C -0.337 176.517 176.870 -0.026 0.000 1.050 104 L CA 0.184 55.008 54.840 -0.027 0.000 0.893 104 L CB 0.680 42.775 42.059 0.059 0.000 1.272 104 L HN 0.158 nan 8.230 nan 0.000 0.435 105 T N 2.083 116.625 114.554 -0.020 0.000 2.916 105 T HA 0.423 4.774 4.350 0.002 0.000 0.292 105 T C 0.685 175.351 174.700 -0.056 0.000 1.055 105 T CA -0.581 61.508 62.100 -0.017 0.000 1.009 105 T CB 1.305 70.191 68.868 0.030 0.000 1.118 105 T HN 0.448 nan 8.240 nan 0.000 0.497 106 K N 1.309 121.667 120.400 -0.069 0.000 2.367 106 K HA 0.211 4.532 4.320 0.002 0.000 0.194 106 K C 0.038 176.597 176.600 -0.068 0.000 1.027 106 K CA 0.124 56.337 56.287 -0.122 0.000 1.075 106 K CB 0.394 32.830 32.500 -0.107 0.000 0.845 106 K HN 0.561 nan 8.250 nan 0.000 0.529 107 E N 1.544 121.744 120.200 -0.001 0.000 2.324 107 E HA 0.060 4.411 4.350 0.002 0.000 0.271 107 E C -0.337 176.335 176.600 0.120 0.000 1.028 107 E CA -0.103 56.318 56.400 0.035 0.000 0.890 107 E CB 1.217 30.935 29.700 0.030 0.000 1.004 107 E HN -0.242 nan 8.360 nan 0.000 0.431 108 V N 5.124 125.101 119.914 0.104 0.000 2.370 108 V HA 0.227 4.347 4.120 0.002 0.000 0.283 108 V C 0.336 176.499 176.094 0.114 0.000 1.023 108 V CA -0.695 61.732 62.300 0.211 0.000 0.857 108 V CB 1.232 33.161 31.823 0.177 0.000 0.985 108 V HN 0.478 nan 8.190 nan 0.000 0.443 109 K N 4.400 124.832 120.400 0.053 0.000 2.426 109 K HA 0.669 4.990 4.320 0.002 0.000 0.254 109 K C -0.207 176.347 176.600 -0.077 0.000 0.936 109 K CA -0.303 55.927 56.287 -0.094 0.000 0.801 109 K CB 2.094 34.451 32.500 -0.237 0.000 1.139 109 K HN 0.659 nan 8.250 nan 0.000 0.424 110 G N 2.161 110.950 108.800 -0.018 0.000 2.502 110 G HA2 0.213 4.174 3.960 0.002 0.000 0.305 110 G HA3 0.213 4.174 3.960 0.002 0.000 0.305 110 G C -0.455 174.438 174.900 -0.011 0.000 1.190 110 G CA -0.466 44.644 45.100 0.016 0.000 0.933 110 G HN 0.606 nan 8.290 nan 0.000 0.503 111 Q N -0.957 118.852 119.800 0.014 0.000 2.474 111 Q HA 0.091 4.432 4.340 0.002 0.000 0.256 111 Q C 1.481 177.478 176.000 -0.005 0.000 1.048 111 Q CA 0.213 56.019 55.803 0.005 0.000 0.922 111 Q CB 0.932 29.681 28.738 0.019 0.000 1.288 111 Q HN 0.568 nan 8.270 nan 0.000 0.484 112 T N 0.915 115.462 114.554 -0.012 0.000 2.755 112 T HA -0.043 4.308 4.350 0.002 0.000 0.251 112 T C 0.746 175.440 174.700 -0.010 0.000 1.044 112 T CA 0.773 62.865 62.100 -0.014 0.000 1.154 112 T CB -0.122 68.735 68.868 -0.018 0.000 0.866 112 T HN 0.709 nan 8.240 nan 0.000 0.416 113 N N 1.675 120.368 118.700 -0.012 0.000 2.424 113 N HA 0.106 4.847 4.740 0.002 0.000 0.257 113 N C -0.651 174.854 175.510 -0.009 0.000 1.250 113 N CA -0.419 52.623 53.050 -0.013 0.000 0.946 113 N CB 0.617 39.093 38.487 -0.019 0.000 1.175 113 N HN -0.057 nan 8.380 nan 0.000 0.477 114 K N 2.111 122.505 120.400 -0.011 0.000 2.357 114 K HA 0.334 4.655 4.320 0.002 0.000 0.251 114 K C -0.073 176.519 176.600 -0.015 0.000 1.069 114 K CA -0.322 55.962 56.287 -0.005 0.000 0.994 114 K CB 0.436 32.935 32.500 -0.002 0.000 1.411 114 K HN 0.522 nan 8.250 nan 0.000 0.450 115 L N 0.885 122.100 121.223 -0.013 0.000 2.468 115 L HA 0.365 4.706 4.340 0.002 0.000 0.254 115 L C 0.747 177.618 176.870 0.001 0.000 1.171 115 L CA -0.845 53.977 54.840 -0.030 0.000 0.809 115 L CB 0.542 42.586 42.059 -0.025 0.000 1.155 115 L HN 0.426 nan 8.230 nan 0.000 0.473 116 A N 0.180 122.997 122.820 -0.005 0.000 2.409 116 A HA 0.299 4.620 4.320 0.002 0.000 0.267 116 A C 0.854 178.550 177.584 0.188 0.000 1.127 116 A CA -0.075 52.018 52.037 0.094 0.000 0.795 116 A CB 0.416 19.491 19.000 0.126 0.000 1.061 116 A HN 0.819 nan 8.150 nan 0.000 0.502 117 S N 1.471 117.250 115.700 0.131 0.000 2.528 117 S HA 0.180 4.651 4.470 0.002 0.000 0.219 117 S C 0.256 174.919 174.600 0.104 0.000 0.985 117 S CA 0.354 58.621 58.200 0.111 0.000 0.914 117 S CB -0.188 63.054 63.200 0.071 0.000 0.776 117 S HN 0.508 nan 8.310 nan 0.000 0.526 118 V N 2.497 122.484 119.914 0.122 0.000 2.483 118 V HA 0.468 4.589 4.120 0.002 0.000 0.297 118 V C -0.616 175.523 176.094 0.075 0.000 1.027 118 V CA -0.950 61.394 62.300 0.073 0.000 0.855 118 V CB 1.274 33.123 31.823 0.043 0.000 0.995 118 V HN 0.229 nan 8.190 nan 0.000 0.424 119 I N 8.528 129.066 120.570 -0.053 0.000 2.588 119 I HA 0.232 4.403 4.170 0.002 0.000 0.283 119 I C -0.857 175.249 176.117 -0.020 0.000 1.119 119 I CA -1.610 59.544 61.300 -0.243 0.000 1.419 119 I CB 1.058 38.833 38.000 -0.375 0.000 1.394 119 I HN 0.435 nan 8.210 nan 0.000 0.562 120 P HA -0.038 nan 4.420 nan 0.000 0.222 120 P C -0.719 176.621 177.300 0.066 0.000 1.153 120 P CA 1.049 64.188 63.100 0.066 0.000 0.798 120 P CB 0.041 31.797 31.700 0.094 0.000 0.796 121 D N -3.649 116.792 120.400 0.067 0.000 2.692 121 D HA 0.032 4.673 4.640 0.002 0.000 0.290 121 D C 0.346 176.681 176.300 0.059 0.000 1.281 121 D CA -0.866 53.190 54.000 0.093 0.000 0.804 121 D CB 0.647 41.477 40.800 0.051 0.000 1.331 121 D HN -0.298 nan 8.370 nan 0.000 0.432 122 V N 0.296 120.240 119.914 0.050 0.000 2.667 122 V HA -0.024 4.097 4.120 0.002 0.000 0.252 122 V C 2.133 178.157 176.094 -0.117 0.000 1.065 122 V CA 2.428 64.660 62.300 -0.114 0.000 1.083 122 V CB -0.739 31.041 31.823 -0.072 0.000 0.692 122 V HN 0.743 nan 8.190 nan 0.000 0.468 123 A N -0.644 122.145 122.820 -0.051 0.000 1.902 123 A HA -0.201 4.120 4.320 0.002 0.000 0.217 123 A C 2.329 179.886 177.584 -0.045 0.000 1.181 123 A CA 2.591 54.604 52.037 -0.040 0.000 0.623 123 A CB -0.974 18.018 19.000 -0.012 0.000 0.818 123 A HN 0.541 nan 8.150 nan 0.000 0.443 124 T N -0.082 114.443 114.554 -0.048 0.000 2.812 124 T HA -0.075 4.276 4.350 0.002 0.000 0.264 124 T C 1.831 176.462 174.700 -0.114 0.000 1.042 124 T CA 1.265 63.331 62.100 -0.056 0.000 1.140 124 T CB -0.352 68.486 68.868 -0.051 0.000 0.870 124 T HN 0.314 nan 8.240 nan 0.000 0.445 125 L N 2.237 123.352 121.223 -0.180 0.000 2.013 125 L HA -0.138 4.203 4.340 0.002 0.000 0.212 125 L C 1.932 178.720 176.870 -0.136 0.000 1.073 125 L CA 1.786 56.482 54.840 -0.239 0.000 0.753 125 L CB -0.748 41.026 42.059 -0.474 0.000 0.890 125 L HN 0.107 nan 8.230 nan 0.000 0.432 126 N N -0.951 117.676 118.700 -0.121 0.000 2.188 126 N HA -0.170 4.571 4.740 0.002 0.000 0.184 126 N C 2.075 177.613 175.510 0.046 0.000 1.018 126 N CA 1.371 54.395 53.050 -0.044 0.000 0.858 126 N CB -0.485 37.957 38.487 -0.075 0.000 0.989 126 N HN 0.494 nan 8.380 nan 0.000 0.426 127 S N 0.695 116.402 115.700 0.012 0.000 2.368 127 S HA 0.000 4.471 4.470 0.002 0.000 0.225 127 S C 1.989 176.612 174.600 0.038 0.000 1.030 127 S CA 0.687 58.906 58.200 0.031 0.000 0.999 127 S CB -0.248 62.965 63.200 0.022 0.000 0.844 127 S HN 0.225 nan 8.310 nan 0.000 0.459 128 L N -0.047 121.188 121.223 0.020 0.000 2.046 128 L HA -0.044 4.297 4.340 0.002 0.000 0.208 128 L C 2.331 179.213 176.870 0.020 0.000 1.077 128 L CA 1.761 56.609 54.840 0.014 0.000 0.747 128 L CB -0.673 41.372 42.059 -0.024 0.000 0.896 128 L HN 0.389 nan 8.230 nan 0.000 0.432 129 F N 1.317 121.221 119.950 -0.077 0.000 2.095 129 F HA -0.266 4.262 4.527 0.001 0.000 0.298 129 F C 2.427 178.200 175.800 -0.044 0.000 1.104 129 F CA 1.763 59.718 58.000 -0.075 0.000 1.232 129 F CB -0.256 38.683 39.000 -0.103 0.000 0.987 129 F HN 0.118 nan 8.300 nan 0.000 0.475 130 N N 0.436 119.188 118.700 0.086 0.000 2.166 130 N HA -0.180 4.561 4.740 0.002 0.000 0.186 130 N C 1.804 177.271 175.510 -0.072 0.000 1.019 130 N CA 1.536 54.594 53.050 0.013 0.000 0.856 130 N CB -0.570 37.971 38.487 0.089 0.000 0.993 130 N HN 0.543 nan 8.380 nan 0.000 0.426 131 Q N 0.295 120.068 119.800 -0.044 0.000 2.084 131 Q HA -0.011 4.330 4.340 0.002 0.000 0.202 131 Q C 2.105 178.071 176.000 -0.056 0.000 0.978 131 Q CA 0.878 56.662 55.803 -0.032 0.000 0.844 131 Q CB -0.046 28.690 28.738 -0.004 0.000 0.898 131 Q HN 0.396 nan 8.270 nan 0.000 0.426 132 I N 0.643 121.145 120.570 -0.113 0.000 2.202 132 I HA -0.269 3.902 4.170 0.002 0.000 0.242 132 I C 2.487 178.556 176.117 -0.079 0.000 1.091 132 I CA 1.089 62.339 61.300 -0.085 0.000 1.368 132 I CB -0.171 37.751 38.000 -0.130 0.000 1.058 132 I HN 0.113 nan 8.210 nan 0.000 0.410 133 K N 0.792 120.994 120.400 -0.330 0.000 2.147 133 K HA -0.168 4.152 4.320 0.002 0.000 0.205 133 K C 1.689 178.259 176.600 -0.049 0.000 1.049 133 K CA 1.228 57.352 56.287 -0.272 0.000 0.936 133 K CB 0.003 32.224 32.500 -0.466 0.000 0.722 133 K HN 0.230 nan 8.250 nan 0.000 0.446 134 N N 0.834 119.507 118.700 -0.046 0.000 2.520 134 N HA -0.102 4.639 4.740 0.002 0.000 0.185 134 N C 0.870 176.395 175.510 0.025 0.000 1.068 134 N CA 0.752 53.801 53.050 -0.000 0.000 0.911 134 N CB 0.155 38.639 38.487 -0.004 0.000 0.961 134 N HN 0.243 nan 8.380 nan 0.000 0.446 135 Q N -0.151 119.677 119.800 0.046 0.000 2.280 135 Q HA 0.205 4.546 4.340 0.002 0.000 0.201 135 Q C -0.188 175.848 176.000 0.060 0.000 0.890 135 Q CA -0.039 55.789 55.803 0.041 0.000 0.947 135 Q CB 0.148 28.898 28.738 0.021 0.000 1.081 135 Q HN 0.094 nan 8.270 nan 0.000 0.502 136 S N 0.771 116.557 115.700 0.144 0.000 2.537 136 S HA 0.046 4.517 4.470 0.002 0.000 0.286 136 S C 0.404 175.054 174.600 0.083 0.000 1.299 136 S CA -0.355 57.964 58.200 0.198 0.000 1.067 136 S CB 0.433 63.802 63.200 0.281 0.000 0.864 136 S HN 0.320 nan 8.310 nan 0.000 0.494 137 c N 2.871 121.496 118.600 0.043 0.000 2.611 137 c HA 0.442 5.012 4.570 0.002 0.000 0.416 137 c C 1.800 175.923 174.090 0.055 0.000 1.366 137 c CA 0.846 57.194 56.329 0.032 0.000 1.761 137 c CB -0.881 41.641 42.510 0.020 0.000 2.619 137 c HN 1.231 nan 8.230 nan 0.000 0.606 138 G N 2.564 111.386 108.800 0.038 0.000 2.176 138 G HA2 -0.168 3.793 3.960 0.002 0.000 0.232 138 G HA3 -0.168 3.793 3.960 0.002 0.000 0.232 138 G C 0.058 174.980 174.900 0.037 0.000 0.986 138 G CA 0.393 45.516 45.100 0.038 0.000 0.643 138 G HN 1.163 nan 8.290 nan 0.000 0.522 139 T N -1.603 112.974 114.554 0.039 0.000 2.855 139 T HA 0.676 5.027 4.350 0.002 0.000 0.281 139 T C 1.506 176.220 174.700 0.023 0.000 1.007 139 T CA 0.754 62.874 62.100 0.033 0.000 1.009 139 T CB 1.749 70.641 68.868 0.041 0.000 0.983 139 T HN 1.015 nan 8.240 nan 0.000 0.455 140 S N 1.160 116.871 115.700 0.019 0.000 2.481 140 S HA -0.112 4.359 4.470 0.002 0.000 0.231 140 S C 1.870 176.477 174.600 0.012 0.000 0.996 140 S CA 0.956 59.164 58.200 0.013 0.000 0.942 140 S CB -1.222 61.985 63.200 0.012 0.000 0.768 140 S HN 0.975 nan 8.310 nan 0.000 0.520 141 T N -0.044 114.518 114.554 0.014 0.000 3.055 141 T HA 0.412 4.763 4.350 0.002 0.000 0.265 141 T C 0.826 175.532 174.700 0.010 0.000 1.111 141 T CA 0.384 62.491 62.100 0.012 0.000 1.118 141 T CB -0.495 68.381 68.868 0.013 0.000 0.909 141 T HN 0.581 nan 8.240 nan 0.000 0.501 142 A N 1.577 124.404 122.820 0.012 0.000 2.407 142 A HA 0.600 4.921 4.320 0.002 0.000 0.248 142 A C 0.542 178.126 177.584 0.000 0.000 1.082 142 A CA -0.447 51.594 52.037 0.008 0.000 0.785 142 A CB 0.403 19.410 19.000 0.011 0.000 1.020 142 A HN 0.430 nan 8.150 nan 0.000 0.489 143 S N 1.230 116.927 115.700 -0.005 0.000 2.638 143 S HA 0.591 5.062 4.470 0.002 0.000 0.298 143 S C 0.171 174.761 174.600 -0.016 0.000 1.111 143 S CA -0.484 57.711 58.200 -0.009 0.000 1.027 143 S CB 0.938 64.132 63.200 -0.009 0.000 1.064 143 S HN 0.783 nan 8.310 nan 0.000 0.525 144 S N 3.274 118.964 115.700 -0.017 0.000 2.565 144 S HA 0.441 4.912 4.470 0.002 0.000 0.276 144 S C -2.443 172.141 174.600 -0.027 0.000 1.326 144 S CA -0.706 57.480 58.200 -0.023 0.000 1.045 144 S CB 0.399 63.586 63.200 -0.021 0.000 0.918 144 S HN 0.655 nan 8.310 nan 0.000 0.505 145 P HA 0.280 nan 4.420 nan 0.000 0.281 145 P C -0.222 177.049 177.300 -0.049 0.000 1.252 145 P CA -0.708 62.367 63.100 -0.042 0.000 0.778 145 P CB -0.006 31.663 31.700 -0.051 0.000 0.895 146 c N 2.500 121.072 118.600 -0.047 0.000 2.595 146 c HA 0.495 5.066 4.570 0.002 0.000 0.384 146 c C 0.698 174.718 174.090 -0.116 0.000 1.289 146 c CA -1.052 55.241 56.329 -0.060 0.000 2.372 146 c CB -0.559 41.932 42.510 -0.033 0.000 2.593 146 c HN 0.457 nan 8.230 nan 0.000 0.639 147 I N 2.499 122.949 120.570 -0.200 0.000 2.371 147 I HA 0.192 4.363 4.170 0.002 0.000 0.290 147 I C 1.184 177.024 176.117 -0.461 0.000 1.028 147 I CA 0.168 61.203 61.300 -0.442 0.000 1.345 147 I CB 1.235 38.751 38.000 -0.805 0.000 1.407 147 I HN 0.901 nan 8.210 nan 0.000 0.501 148 T N 2.201 116.574 114.554 -0.302 0.000 3.624 148 T HA 0.147 4.498 4.350 0.002 0.000 0.231 148 T C 0.958 175.672 174.700 0.024 0.000 0.865 148 T CA -0.305 61.765 62.100 -0.049 0.000 0.926 148 T CB -0.712 68.237 68.868 0.135 0.000 1.189 148 T HN 0.358 nan 8.240 nan 0.000 0.640 149 F N 2.239 122.247 119.950 0.097 0.000 2.202 149 F HA -0.044 4.484 4.527 0.000 0.000 0.301 149 F C 2.522 178.383 175.800 0.101 0.000 1.082 149 F CA 0.862 58.918 58.000 0.093 0.000 1.313 149 F CB -0.444 38.596 39.000 0.066 0.000 1.024 149 F HN 0.415 nan 8.300 nan 0.000 0.495 150 R N -0.875 119.791 120.500 0.277 0.000 2.316 150 R HA -0.134 4.207 4.340 0.002 0.000 0.202 150 R C -0.100 176.329 176.300 0.215 0.000 1.029 150 R CA 0.717 56.937 56.100 0.199 0.000 1.018 150 R CB -0.751 29.639 30.300 0.149 0.000 0.888 150 R HN 0.302 nan 8.270 nan 0.000 0.471 151 Y N 2.877 123.215 120.300 0.064 0.000 2.842 151 Y HA 0.381 4.932 4.550 0.002 0.000 0.334 151 Y C -2.215 173.707 175.900 0.038 0.000 1.019 151 Y CA -3.616 54.489 58.100 0.007 0.000 1.258 151 Y CB 1.742 40.169 38.460 -0.055 0.000 1.106 151 Y HN -0.059 nan 8.280 nan 0.000 0.545 152 P HA -0.028 nan 4.420 nan 0.000 0.255 152 P C 1.228 178.484 177.300 -0.073 0.000 1.248 152 P CA 0.500 63.590 63.100 -0.016 0.000 0.807 152 P CB 0.716 32.469 31.700 0.090 0.000 1.150 153 V N -0.003 119.559 119.914 -0.588 0.000 2.324 153 V HA -0.137 3.984 4.120 0.002 0.000 0.250 153 V C 1.180 177.183 176.094 -0.151 0.000 1.060 153 V CA 2.071 64.111 62.300 -0.434 0.000 1.042 153 V CB -0.715 30.661 31.823 -0.744 0.000 0.650 153 V HN 0.243 nan 8.190 nan 0.000 0.450 154 D N -3.838 116.376 120.400 -0.310 0.000 2.692 154 D HA 0.464 5.105 4.640 0.002 0.000 0.290 154 D C 0.242 176.561 176.300 0.032 0.000 1.281 154 D CA 0.491 54.458 54.000 -0.055 0.000 0.804 154 D CB 1.468 42.336 40.800 0.114 0.000 1.331 154 D HN 0.259 nan 8.370 nan 0.000 0.432 155 G N -0.186 108.631 108.800 0.028 0.000 2.131 155 G HA2 -0.293 3.668 3.960 0.002 0.000 0.223 155 G HA3 -0.293 3.668 3.960 0.002 0.000 0.223 155 G C 1.406 176.012 174.900 -0.489 0.000 0.990 155 G CA 0.928 45.833 45.100 -0.326 0.000 0.671 155 G HN 0.997 nan 8.290 nan 0.000 0.521 156 C N -0.548 118.561 119.300 -0.319 0.000 2.403 156 C HA -0.058 4.402 4.460 0.002 0.000 0.277 156 C C 2.517 177.399 174.990 -0.181 0.000 1.248 156 C CA 1.895 60.793 59.018 -0.199 0.000 1.762 156 C CB -1.843 25.769 27.740 -0.215 0.000 2.014 156 C HN 1.087 nan 8.230 nan 0.000 0.486 157 Y N 2.267 122.525 120.300 -0.070 0.000 2.181 157 Y HA 0.157 4.708 4.550 0.002 0.000 0.288 157 Y C 2.573 178.420 175.900 -0.089 0.000 1.146 157 Y CA 1.058 59.071 58.100 -0.145 0.000 1.164 157 Y CB -1.526 36.742 38.460 -0.320 0.000 0.982 157 Y HN 0.281 nan 8.280 nan 0.000 0.515 158 A N 1.455 124.043 122.820 -0.387 0.000 1.897 158 A HA -0.095 4.226 4.320 0.002 0.000 0.215 158 A C 2.329 179.917 177.584 0.005 0.000 1.181 158 A CA 1.289 53.323 52.037 -0.006 0.000 0.620 158 A CB -0.593 18.301 19.000 -0.176 0.000 0.821 158 A HN 0.498 nan 8.150 nan 0.000 0.443 159 R N -0.361 120.073 120.500 -0.111 0.000 2.081 159 R HA -0.107 4.234 4.340 0.002 0.000 0.235 159 R C 2.437 178.744 176.300 0.011 0.000 1.131 159 R CA 1.284 57.321 56.100 -0.104 0.000 0.960 159 R CB -0.492 29.741 30.300 -0.112 0.000 0.856 159 R HN 0.504 nan 8.270 nan 0.000 0.436 160 A N 0.433 123.276 122.820 0.038 0.000 1.930 160 A HA -0.185 4.136 4.320 0.002 0.000 0.217 160 A C 1.819 179.498 177.584 0.159 0.000 1.175 160 A CA 1.428 53.498 52.037 0.054 0.000 0.627 160 A CB -0.567 18.408 19.000 -0.042 0.000 0.815 160 A HN 0.271 nan 8.150 nan 0.000 0.443 161 H N -0.602 118.542 119.070 0.123 0.000 2.423 161 H HA -0.008 4.548 4.556 0.001 0.000 0.297 161 H C 1.994 177.378 175.328 0.093 0.000 1.075 161 H CA 1.813 57.967 56.048 0.176 0.000 1.342 161 H CB 0.074 30.052 29.762 0.362 0.000 1.395 161 H HN 0.381 nan 8.280 nan 0.000 0.530 162 K N -0.088 120.392 120.400 0.132 0.000 2.103 162 K HA -0.025 4.296 4.320 0.002 0.000 0.204 162 K C 2.143 178.750 176.600 0.012 0.000 1.052 162 K CA 1.078 57.383 56.287 0.030 0.000 0.945 162 K CB -0.113 32.378 32.500 -0.015 0.000 0.722 162 K HN 0.255 nan 8.250 nan 0.000 0.443 163 M N -0.209 119.415 119.600 0.039 0.000 2.108 163 M HA -0.186 4.295 4.480 0.002 0.000 0.261 163 M C 2.308 178.619 176.300 0.017 0.000 1.066 163 M CA 1.774 57.103 55.300 0.049 0.000 1.107 163 M CB -0.316 32.334 32.600 0.082 0.000 1.356 163 M HN 0.129 nan 8.290 nan 0.000 0.406 164 R N 0.550 121.052 120.500 0.003 0.000 2.081 164 R HA -0.219 4.122 4.340 0.002 0.000 0.235 164 R C 2.160 178.436 176.300 -0.039 0.000 1.131 164 R CA 1.885 57.971 56.100 -0.022 0.000 0.960 164 R CB -0.314 29.957 30.300 -0.048 0.000 0.856 164 R HN 0.451 nan 8.270 nan 0.000 0.436 165 Q N 0.469 120.230 119.800 -0.064 0.000 2.135 165 Q HA -0.175 4.166 4.340 0.002 0.000 0.204 165 Q C 2.036 178.025 176.000 -0.019 0.000 0.981 165 Q CA 1.863 57.632 55.803 -0.057 0.000 0.856 165 Q CB -0.077 28.625 28.738 -0.060 0.000 0.902 165 Q HN 0.505 nan 8.270 nan 0.000 0.425 166 I N 0.252 120.820 120.570 -0.004 0.000 2.179 166 I HA -0.298 3.873 4.170 0.002 0.000 0.242 166 I C 2.047 178.186 176.117 0.037 0.000 1.088 166 I CA 0.636 61.944 61.300 0.012 0.000 1.357 166 I CB -0.225 37.783 38.000 0.013 0.000 1.051 166 I HN 0.244 nan 8.210 nan 0.000 0.409 167 L N -0.054 121.198 121.223 0.048 0.000 2.042 167 L HA -0.222 4.119 4.340 0.002 0.000 0.210 167 L C 2.546 179.483 176.870 0.111 0.000 1.076 167 L CA 2.013 56.919 54.840 0.110 0.000 0.749 167 L CB -0.560 41.559 42.059 0.099 0.000 0.893 167 L HN 0.205 nan 8.230 nan 0.000 0.432 168 M N -1.386 118.241 119.600 0.044 0.000 2.159 168 M HA -0.214 4.267 4.480 0.002 0.000 0.263 168 M C 1.895 178.188 176.300 -0.013 0.000 1.063 168 M CA 1.609 56.914 55.300 0.009 0.000 1.110 168 M CB -0.639 31.951 32.600 -0.016 0.000 1.374 168 M HN 0.350 nan 8.290 nan 0.000 0.411 169 N N 0.452 119.150 118.700 -0.003 0.000 2.272 169 N HA -0.142 4.599 4.740 0.002 0.000 0.185 169 N C 0.743 176.246 175.510 -0.011 0.000 1.014 169 N CA 0.942 53.987 53.050 -0.010 0.000 0.870 169 N CB -0.207 38.279 38.487 -0.002 0.000 0.975 169 N HN 0.387 nan 8.380 nan 0.000 0.433 170 N N -0.785 117.923 118.700 0.014 0.000 2.280 170 N HA 0.131 4.872 4.740 0.002 0.000 0.192 170 N C 0.620 176.014 175.510 -0.193 0.000 1.109 170 N CA 0.408 53.466 53.050 0.014 0.000 0.855 170 N CB 1.030 39.628 38.487 0.186 0.000 0.974 170 N HN 0.200 nan 8.380 nan 0.000 0.482 171 G N -0.716 107.954 108.800 -0.218 0.000 2.131 171 G HA2 -0.257 3.704 3.960 0.002 0.000 0.223 171 G HA3 -0.257 3.704 3.960 0.002 0.000 0.223 171 G C -0.583 174.003 174.900 -0.523 0.000 0.990 171 G CA -0.328 44.545 45.100 -0.379 0.000 0.671 171 G HN 0.327 nan 8.290 nan 0.000 0.521 172 Y N -0.115 120.185 120.300 -0.001 0.000 2.524 172 Y HA 0.714 5.265 4.550 0.001 0.000 0.344 172 Y C 0.267 176.167 175.900 -0.001 0.000 1.012 172 Y CA -1.040 57.062 58.100 0.004 0.000 1.068 172 Y CB 1.818 40.282 38.460 0.008 0.000 1.249 172 Y HN 0.082 nan 8.280 nan 0.000 0.468 173 D N 0.202 120.706 120.400 0.174 0.000 2.506 173 D HA 0.715 5.356 4.640 0.002 0.000 0.254 173 D C -0.931 175.424 176.300 0.092 0.000 1.089 173 D CA -0.195 53.865 54.000 0.100 0.000 1.050 173 D CB 1.972 42.812 40.800 0.067 0.000 1.221 173 D HN 0.740 nan 8.370 nan 0.000 0.589 174 C N -1.639 117.694 119.300 0.056 0.000 3.314 174 C HA 0.704 5.165 4.460 0.002 0.000 0.344 174 C C -0.520 174.487 174.990 0.029 0.000 1.461 174 C CA -0.800 58.238 59.018 0.033 0.000 1.249 174 C CB 0.703 28.446 27.740 0.005 0.000 1.632 174 C HN 0.611 nan 8.230 nan 0.000 0.452 175 E N 0.608 120.813 120.200 0.009 0.000 2.254 175 E HA 0.532 4.883 4.350 0.002 0.000 0.261 175 E C -0.673 175.908 176.600 -0.032 0.000 1.051 175 E CA -0.684 55.725 56.400 0.014 0.000 0.902 175 E CB 0.869 30.584 29.700 0.024 0.000 1.168 175 E HN 0.418 nan 8.360 nan 0.000 0.423 176 K N 1.540 121.928 120.400 -0.020 0.000 2.164 176 K HA 0.254 4.575 4.320 0.002 0.000 0.258 176 K C -0.815 175.712 176.600 -0.120 0.000 0.951 176 K CA -0.493 55.703 56.287 -0.152 0.000 0.844 176 K CB 1.714 34.099 32.500 -0.191 0.000 1.099 176 K HN 0.444 nan 8.250 nan 0.000 0.435 177 Q N 2.455 122.095 119.800 -0.266 0.000 2.333 177 Q HA 0.365 4.705 4.340 0.002 0.000 0.265 177 Q C -1.396 174.552 176.000 -0.087 0.000 0.989 177 Q CA -0.510 55.251 55.803 -0.069 0.000 0.842 177 Q CB 0.706 29.373 28.738 -0.120 0.000 1.262 177 Q HN 0.361 nan 8.270 nan 0.000 0.451 178 F N 2.717 122.778 119.950 0.184 0.000 2.415 178 F HA 0.466 4.994 4.527 0.002 0.000 0.348 178 F C -0.069 175.784 175.800 0.088 0.000 1.119 178 F CA -0.697 57.352 58.000 0.082 0.000 1.069 178 F CB 1.672 40.646 39.000 -0.042 0.000 1.124 178 F HN 0.278 nan 8.300 nan 0.000 0.472 179 V N 5.620 125.609 119.914 0.124 0.000 2.555 179 V HA 0.584 4.705 4.120 0.002 0.000 0.302 179 V C -1.534 174.536 176.094 -0.041 0.000 1.038 179 V CA -0.731 61.655 62.300 0.143 0.000 0.887 179 V CB 1.544 33.410 31.823 0.072 0.000 0.991 179 V HN 0.638 nan 8.190 nan 0.000 0.434 180 Y N 4.495 124.979 120.300 0.306 0.000 2.499 180 Y HA 0.943 5.494 4.550 0.002 0.000 0.347 180 Y C 0.635 176.673 175.900 0.230 0.000 0.987 180 Y CA 0.146 58.417 58.100 0.284 0.000 1.044 180 Y CB 2.540 41.136 38.460 0.227 0.000 1.245 180 Y HN 1.034 nan 8.280 nan 0.000 0.461 181 G N 1.168 110.206 108.800 0.397 0.000 2.368 181 G HA2 -0.018 3.943 3.960 0.002 0.000 0.269 181 G HA3 -0.018 3.943 3.960 0.002 0.000 0.269 181 G C -1.802 173.316 174.900 0.363 0.000 1.291 181 G CA -1.194 44.096 45.100 0.316 0.000 0.903 181 G HN 0.495 nan 8.290 nan 0.000 0.483 182 N N 1.131 119.995 118.700 0.274 0.000 2.868 182 N HA 0.435 5.176 4.740 0.002 0.000 0.252 182 N C -0.071 175.563 175.510 0.208 0.000 1.130 182 N CA -0.167 53.040 53.050 0.262 0.000 1.026 182 N CB -0.531 38.013 38.487 0.095 0.000 1.335 182 N HN 0.480 nan 8.380 nan 0.000 0.516 183 L N 1.927 123.316 121.223 0.277 0.000 2.325 183 L HA 0.510 4.851 4.340 0.002 0.000 0.279 183 L C 0.373 177.244 176.870 0.002 0.000 1.054 183 L CA -0.614 54.316 54.840 0.149 0.000 0.804 183 L CB 1.175 43.383 42.059 0.248 0.000 1.200 183 L HN 0.209 nan 8.230 nan 0.000 0.436 184 K N 2.025 122.339 120.400 -0.143 0.000 2.501 184 K HA 0.809 5.130 4.320 0.002 0.000 0.252 184 K C -1.344 175.010 176.600 -0.410 0.000 0.934 184 K CA -0.617 55.483 56.287 -0.311 0.000 0.797 184 K CB 2.704 35.086 32.500 -0.196 0.000 1.270 184 K HN 0.692 nan 8.250 nan 0.000 0.431 185 A N 0.998 123.437 122.820 -0.634 0.000 2.498 185 A HA 0.711 5.032 4.320 0.002 0.000 0.298 185 A C -1.206 176.117 177.584 -0.434 0.000 1.075 185 A CA -0.662 51.042 52.037 -0.556 0.000 0.714 185 A CB 2.005 20.525 19.000 -0.800 0.000 1.299 185 A HN 0.476 nan 8.150 nan 0.000 0.407 186 S N -0.476 115.045 115.700 -0.299 0.000 2.503 186 S HA 0.516 4.987 4.470 0.002 0.000 0.301 186 S C 1.058 175.544 174.600 -0.190 0.000 1.087 186 S CA 0.296 58.361 58.200 -0.225 0.000 1.042 186 S CB 1.208 64.305 63.200 -0.171 0.000 1.043 186 S HN 1.416 nan 8.310 nan 0.000 0.489 187 T N 1.105 115.570 114.554 -0.148 0.000 3.113 187 T HA 0.343 4.694 4.350 0.002 0.000 0.256 187 T C 1.431 176.078 174.700 -0.088 0.000 1.131 187 T CA 0.919 62.957 62.100 -0.103 0.000 1.074 187 T CB -0.217 68.612 68.868 -0.066 0.000 0.944 187 T HN 1.623 nan 8.240 nan 0.000 0.516 188 G N -0.014 108.729 108.800 -0.095 0.000 2.238 188 G HA2 -0.268 3.693 3.960 0.002 0.000 0.217 188 G HA3 -0.268 3.693 3.960 0.002 0.000 0.217 188 G C 0.889 175.753 174.900 -0.060 0.000 0.996 188 G CA 0.752 45.808 45.100 -0.074 0.000 0.632 188 G HN 0.791 nan 8.290 nan 0.000 0.503 189 T N -1.151 113.368 114.554 -0.059 0.000 2.980 189 T HA 0.416 4.767 4.350 0.002 0.000 0.252 189 T C 0.943 175.608 174.700 -0.057 0.000 0.962 189 T CA 2.248 64.319 62.100 -0.048 0.000 0.932 189 T CB -0.096 68.752 68.868 -0.033 0.000 1.188 189 T HN 1.658 nan 8.240 nan 0.000 0.500 190 c N 0.175 118.730 118.600 -0.074 0.000 3.241 190 c HA 0.877 5.448 4.570 0.002 0.000 0.312 190 c C -0.371 173.640 174.090 -0.131 0.000 1.350 190 c CA -1.554 54.722 56.329 -0.088 0.000 1.415 190 c CB 0.821 43.289 42.510 -0.071 0.000 1.770 190 c HN 0.398 nan 8.230 nan 0.000 0.466 191 c N 1.722 120.232 118.600 -0.150 0.000 2.435 191 c HA 0.928 5.499 4.570 0.002 0.000 0.333 191 c C 0.376 174.311 174.090 -0.258 0.000 1.202 191 c CA -0.237 55.963 56.329 -0.215 0.000 1.830 191 c CB 1.052 43.448 42.510 -0.190 0.000 2.326 191 c HN 1.043 nan 8.230 nan 0.000 0.507 192 V N 0.050 119.719 119.914 -0.407 0.000 2.864 192 V HA 0.986 5.107 4.120 0.002 0.000 0.314 192 V C -0.215 175.522 176.094 -0.595 0.000 1.073 192 V CA -0.631 61.380 62.300 -0.482 0.000 0.956 192 V CB 1.472 32.941 31.823 -0.590 0.000 1.023 192 V HN 1.133 nan 8.190 nan 0.000 0.435 193 A N 3.178 125.763 122.820 -0.391 0.000 2.330 193 A HA 0.891 5.212 4.320 0.002 0.000 0.327 193 A C -1.241 176.304 177.584 -0.066 0.000 1.155 193 A CA -0.474 51.443 52.037 -0.200 0.000 0.803 193 A CB 0.940 19.962 19.000 0.038 0.000 1.208 193 A HN 0.861 nan 8.150 nan 0.000 0.477 194 W N 0.656 121.956 121.300 0.000 0.000 3.032 194 W HA 0.384 5.045 4.660 0.001 0.000 0.335 194 W C 0.947 177.298 176.519 -0.280 0.000 1.154 194 W CA -0.702 56.534 57.345 -0.181 0.000 1.204 194 W CB 1.843 31.183 29.460 -0.200 0.000 1.416 194 W HN 0.860 nan 8.180 nan 0.000 0.521 195 S N 0.567 116.024 115.700 -0.404 0.000 2.470 195 S HA 0.035 4.506 4.470 0.002 0.000 0.225 195 S C -0.005 174.736 174.600 0.235 0.000 1.006 195 S CA 1.013 58.996 58.200 -0.361 0.000 0.934 195 S CB -0.086 62.794 63.200 -0.533 0.000 0.778 195 S HN 0.460 nan 8.310 nan 0.000 0.517 196 Y N -0.842 119.490 120.300 0.053 0.000 2.689 196 Y HA 0.773 5.324 4.550 0.002 0.000 0.333 196 Y C -1.143 174.735 175.900 -0.037 0.000 1.208 196 Y CA -1.605 56.505 58.100 0.018 0.000 1.055 196 Y CB 0.412 38.840 38.460 -0.053 0.000 1.304 196 Y HN 0.134 nan 8.280 nan 0.000 0.455 197 H N 0.477 119.296 119.070 -0.419 0.000 2.980 197 H HA 0.821 5.377 4.556 0.001 0.000 0.367 197 H C -1.996 173.253 175.328 -0.132 0.000 1.206 197 H CA -0.872 54.794 56.048 -0.635 0.000 1.126 197 H CB 2.252 31.648 29.762 -0.611 0.000 1.838 197 H HN 0.908 nan 8.280 nan 0.000 0.552 198 V N 1.898 121.460 119.914 -0.587 0.000 2.971 198 V HA 0.924 5.045 4.120 0.002 0.000 0.309 198 V C -1.358 174.413 176.094 -0.537 0.000 1.130 198 V CA 0.304 62.333 62.300 -0.453 0.000 0.964 198 V CB 1.526 32.949 31.823 -0.666 0.000 1.029 198 V HN 1.193 nan 8.190 nan 0.000 0.427 199 A N 4.921 127.402 122.820 -0.565 0.000 2.567 199 A HA 0.863 5.184 4.320 0.002 0.000 0.289 199 A C -0.808 176.476 177.584 -0.499 0.000 1.177 199 A CA -0.465 51.251 52.037 -0.536 0.000 0.694 199 A CB 1.443 20.004 19.000 -0.731 0.000 1.292 199 A HN 1.649 nan 8.150 nan 0.000 0.425 200 I N -1.117 119.247 120.570 -0.343 0.000 2.472 200 I HA 0.687 4.858 4.170 0.002 0.000 0.290 200 I C -0.695 175.244 176.117 -0.297 0.000 1.016 200 I CA -0.517 60.634 61.300 -0.247 0.000 1.348 200 I CB 1.011 38.939 38.000 -0.120 0.000 1.417 200 I HN 0.462 nan 8.210 nan 0.000 0.521 201 L N 8.315 129.404 121.223 -0.223 0.000 2.295 201 L HA 0.517 4.858 4.340 0.002 0.000 0.281 201 L C -0.369 176.445 176.870 -0.092 0.000 1.018 201 L CA -0.517 54.209 54.840 -0.191 0.000 0.841 201 L CB 1.319 43.278 42.059 -0.166 0.000 1.218 201 L HN 0.624 nan 8.230 nan 0.000 0.424 202 V N 1.786 121.656 119.914 -0.072 0.000 2.427 202 V HA 0.709 4.830 4.120 0.002 0.000 0.286 202 V C 0.217 176.344 176.094 0.055 0.000 1.034 202 V CA -0.350 61.938 62.300 -0.021 0.000 0.893 202 V CB 1.356 33.150 31.823 -0.049 0.000 0.982 202 V HN 0.753 nan 8.190 nan 0.000 0.452 203 S N 4.796 120.528 115.700 0.052 0.000 2.525 203 S HA 0.820 5.291 4.470 0.002 0.000 0.278 203 S C -0.754 173.914 174.600 0.114 0.000 1.234 203 S CA -0.350 57.886 58.200 0.059 0.000 1.058 203 S CB 0.834 64.041 63.200 0.011 0.000 0.983 203 S HN 1.172 nan 8.310 nan 0.000 0.495 204 Y N -0.240 120.017 120.300 -0.071 0.000 2.609 204 Y HA 0.610 5.162 4.550 0.002 0.000 0.336 204 Y C -1.303 174.565 175.900 -0.053 0.000 1.129 204 Y CA -1.452 56.600 58.100 -0.081 0.000 1.040 204 Y CB 0.722 39.117 38.460 -0.108 0.000 1.310 204 Y HN 0.354 nan 8.280 nan 0.000 0.460 205 K N 3.078 123.422 120.400 -0.093 0.000 2.227 205 K HA 0.245 4.565 4.320 0.002 0.000 0.280 205 K C -0.322 176.227 176.600 -0.084 0.000 1.041 205 K CA -0.777 55.420 56.287 -0.150 0.000 0.905 205 K CB 0.728 33.205 32.500 -0.039 0.000 1.068 205 K HN 0.855 nan 8.250 nan 0.000 0.470 206 N N 1.683 120.274 118.700 -0.181 0.000 2.328 206 N HA 0.034 4.775 4.740 0.002 0.000 0.277 206 N C 0.855 176.374 175.510 0.014 0.000 1.286 206 N CA 0.047 53.081 53.050 -0.027 0.000 0.949 206 N CB -0.003 38.439 38.487 -0.075 0.000 1.136 206 N HN 0.442 nan 8.380 nan 0.000 0.550 207 A N -0.896 121.940 122.820 0.027 0.000 2.019 207 A HA -0.086 4.235 4.320 0.002 0.000 0.219 207 A C 1.766 179.353 177.584 0.004 0.000 1.164 207 A CA 1.596 53.645 52.037 0.020 0.000 0.644 207 A CB -0.910 18.100 19.000 0.018 0.000 0.805 207 A HN 0.652 nan 8.150 nan 0.000 0.449 208 S N -2.038 113.657 115.700 -0.008 0.000 2.556 208 S HA 0.392 4.863 4.470 0.002 0.000 0.216 208 S C 1.302 175.891 174.600 -0.019 0.000 0.970 208 S CA 0.673 58.865 58.200 -0.012 0.000 0.912 208 S CB 0.354 63.545 63.200 -0.016 0.000 0.790 208 S HN 1.582 nan 8.310 nan 0.000 0.504 209 G N 1.120 109.905 108.800 -0.025 0.000 2.157 209 G HA2 -0.231 3.730 3.960 0.002 0.000 0.239 209 G HA3 -0.231 3.730 3.960 0.002 0.000 0.239 209 G C 0.061 174.930 174.900 -0.053 0.000 0.982 209 G CA -0.048 45.034 45.100 -0.030 0.000 0.650 209 G HN 0.398 nan 8.290 nan 0.000 0.527 210 V N 1.708 121.577 119.914 -0.074 0.000 2.498 210 V HA 0.509 4.630 4.120 0.002 0.000 0.279 210 V C 1.039 177.033 176.094 -0.166 0.000 1.048 210 V CA 0.133 62.377 62.300 -0.094 0.000 0.967 210 V CB 1.515 33.290 31.823 -0.080 0.000 0.988 210 V HN 0.297 nan 8.190 nan 0.000 0.473 211 T N 5.932 120.393 114.554 -0.155 0.000 2.851 211 T HA 0.319 4.670 4.350 0.002 0.000 0.298 211 T C -0.067 174.472 174.700 -0.269 0.000 0.977 211 T CA -0.101 61.866 62.100 -0.221 0.000 1.126 211 T CB 0.304 69.095 68.868 -0.128 0.000 0.916 211 T HN 0.754 nan 8.240 nan 0.000 0.529 212 E N 1.872 121.784 120.200 -0.479 0.000 2.393 212 E HA 0.539 4.890 4.350 0.002 0.000 0.265 212 E C -0.639 175.805 176.600 -0.259 0.000 0.941 212 E CA -1.116 55.056 56.400 -0.379 0.000 0.801 212 E CB 2.053 31.488 29.700 -0.442 0.000 1.313 212 E HN 0.401 nan 8.360 nan 0.000 0.435 213 K N 1.124 121.495 120.400 -0.049 0.000 2.375 213 K HA 0.555 4.876 4.320 0.002 0.000 0.249 213 K C -0.680 175.977 176.600 0.094 0.000 0.942 213 K CA -0.997 55.322 56.287 0.052 0.000 0.806 213 K CB 1.859 34.358 32.500 -0.002 0.000 1.227 213 K HN 0.193 nan 8.250 nan 0.000 0.430 214 R N 1.623 122.162 120.500 0.066 0.000 2.725 214 R HA 0.461 4.802 4.340 0.002 0.000 0.277 214 R C -0.493 175.712 176.300 -0.157 0.000 0.987 214 R CA -0.951 55.117 56.100 -0.053 0.000 0.901 214 R CB 1.294 31.542 30.300 -0.086 0.000 1.207 214 R HN 0.545 nan 8.270 nan 0.000 0.463 215 I N 3.243 123.660 120.570 -0.256 0.000 2.519 215 I HA 0.294 4.465 4.170 0.002 0.000 0.287 215 I C 0.642 176.588 176.117 -0.284 0.000 1.047 215 I CA -0.315 60.741 61.300 -0.407 0.000 1.381 215 I CB 0.651 38.230 38.000 -0.703 0.000 1.417 215 I HN 0.415 nan 8.210 nan 0.000 0.540 216 I N 5.295 125.725 120.570 -0.234 0.000 2.362 216 I HA 0.243 4.414 4.170 0.002 0.000 0.289 216 I C -0.566 175.499 176.117 -0.087 0.000 0.994 216 I CA -0.147 61.117 61.300 -0.060 0.000 1.158 216 I CB 1.499 39.513 38.000 0.022 0.000 1.315 216 I HN 0.443 nan 8.210 nan 0.000 0.451 217 D N 8.564 128.985 120.400 0.035 0.000 2.584 217 D HA 0.242 4.883 4.640 0.002 0.000 0.238 217 D C -2.242 174.111 176.300 0.088 0.000 1.302 217 D CA -1.494 52.567 54.000 0.101 0.000 0.884 217 D CB 1.628 42.606 40.800 0.296 0.000 1.456 217 D HN 0.071 nan 8.370 nan 0.000 0.528 218 P HA -0.016 nan 4.420 nan 0.000 0.231 218 P C 1.082 178.208 177.300 -0.290 0.000 1.158 218 P CA 0.601 63.401 63.100 -0.499 0.000 0.763 218 P CB 0.407 31.325 31.700 -1.303 0.000 0.805 219 S N -1.250 114.438 115.700 -0.020 0.000 2.453 219 S HA 0.035 4.506 4.470 0.002 0.000 0.231 219 S C 1.480 176.173 174.600 0.156 0.000 1.005 219 S CA 0.918 59.255 58.200 0.229 0.000 0.949 219 S CB -0.400 63.049 63.200 0.415 0.000 0.774 219 S HN 0.200 nan 8.310 nan 0.000 0.510 220 L N -1.788 119.538 121.223 0.172 0.000 2.766 220 L HA 0.401 4.742 4.340 0.002 0.000 0.241 220 L C -0.807 175.845 176.870 -0.363 0.000 1.080 220 L CA 0.302 55.120 54.840 -0.037 0.000 0.909 220 L CB 0.581 42.712 42.059 0.119 0.000 1.277 220 L HN 0.156 nan 8.230 nan 0.000 0.510 221 F N -0.802 119.221 119.950 0.121 0.000 2.610 221 F HA 0.276 4.803 4.527 0.001 0.000 0.355 221 F C 1.048 176.906 175.800 0.097 0.000 1.140 221 F CA -0.356 57.698 58.000 0.090 0.000 1.037 221 F CB 1.707 40.764 39.000 0.095 0.000 1.287 221 F HN -0.278 nan 8.300 nan 0.000 0.457 222 S N 0.143 115.952 115.700 0.183 0.000 2.496 222 S HA -0.081 4.390 4.470 0.002 0.000 0.224 222 S C 1.857 176.618 174.600 0.268 0.000 0.996 222 S CA 0.717 59.029 58.200 0.188 0.000 0.927 222 S CB 0.091 63.343 63.200 0.087 0.000 0.774 222 S HN 0.565 nan 8.310 nan 0.000 0.524 223 S N 0.326 116.103 115.700 0.129 0.000 2.458 223 S HA 0.446 4.917 4.470 0.002 0.000 0.223 223 S C 0.958 175.309 174.600 -0.415 0.000 1.019 223 S CA 0.513 58.694 58.200 -0.031 0.000 0.937 223 S CB 0.476 63.663 63.200 -0.022 0.000 0.788 223 S HN 0.668 nan 8.310 nan 0.000 0.511 224 G N 0.757 109.099 108.800 -0.762 0.000 2.317 224 G HA2 0.363 4.324 3.960 0.002 0.000 0.293 224 G HA3 0.363 4.324 3.960 0.002 0.000 0.293 224 G C -3.540 170.835 174.900 -0.875 0.000 1.287 224 G CA -1.024 43.124 45.100 -1.586 0.000 0.850 224 G HN -0.108 nan 8.290 nan 0.000 0.515 225 P HA 0.437 nan 4.420 nan 0.000 0.269 225 P C 0.032 177.144 177.300 -0.314 0.000 1.209 225 P CA -0.146 62.765 63.100 -0.316 0.000 0.776 225 P CB 1.271 32.798 31.700 -0.288 0.000 0.876 226 V N -1.446 118.279 119.914 -0.315 0.000 3.160 226 V HA 0.736 4.857 4.120 0.002 0.000 0.310 226 V C -0.047 175.894 176.094 -0.254 0.000 1.181 226 V CA -0.985 61.097 62.300 -0.362 0.000 1.047 226 V CB 1.277 32.657 31.823 -0.737 0.000 1.068 226 V HN 0.625 nan 8.190 nan 0.000 0.441 227 T N -0.602 113.840 114.554 -0.188 0.000 2.900 227 T HA 0.146 4.497 4.350 0.002 0.000 0.307 227 T C 0.853 175.509 174.700 -0.073 0.000 1.065 227 T CA 0.564 62.603 62.100 -0.102 0.000 1.105 227 T CB 0.704 69.540 68.868 -0.055 0.000 0.979 227 T HN 1.049 nan 8.240 nan 0.000 0.544 228 D N 0.708 121.080 120.400 -0.046 0.000 2.219 228 D HA -0.146 4.495 4.640 0.002 0.000 0.205 228 D C 1.863 178.218 176.300 0.092 0.000 0.970 228 D CA 1.488 55.501 54.000 0.022 0.000 0.851 228 D CB -1.079 39.670 40.800 -0.085 0.000 0.943 228 D HN 0.624 nan 8.370 nan 0.000 0.488 229 T N -0.351 114.224 114.554 0.035 0.000 2.708 229 T HA -0.041 4.310 4.350 0.002 0.000 0.266 229 T C 2.023 176.768 174.700 0.074 0.000 1.037 229 T CA 2.166 64.297 62.100 0.051 0.000 1.146 229 T CB -0.512 68.381 68.868 0.042 0.000 0.865 229 T HN 0.267 nan 8.240 nan 0.000 0.435 230 A N 0.000 122.849 122.820 0.047 0.000 1.902 230 A HA -0.049 4.272 4.320 0.002 0.000 0.217 230 A C 2.073 179.762 177.584 0.176 0.000 1.181 230 A CA 1.746 53.820 52.037 0.062 0.000 0.623 230 A CB -1.259 17.701 19.000 -0.067 0.000 0.818 230 A HN 0.822 nan 8.150 nan 0.000 0.443 231 W N 0.806 122.056 121.300 -0.083 0.000 2.354 231 W HA -0.157 4.503 4.660 0.001 0.000 0.315 231 W C 2.334 178.969 176.519 0.193 0.000 1.206 231 W CA 1.950 59.350 57.345 0.093 0.000 1.290 231 W CB -0.250 29.188 29.460 -0.037 0.000 1.152 231 W HN 0.229 nan 8.180 nan 0.000 0.489 232 R N 0.050 120.574 120.500 0.041 0.000 2.096 232 R HA -0.172 4.169 4.340 0.002 0.000 0.235 232 R C 1.875 178.133 176.300 -0.071 0.000 1.127 232 R CA 1.512 57.512 56.100 -0.165 0.000 0.968 232 R CB -0.784 29.503 30.300 -0.022 0.000 0.861 232 R HN 0.230 nan 8.270 nan 0.000 0.440 233 N N 1.015 119.733 118.700 0.030 0.000 2.166 233 N HA -0.131 4.610 4.740 0.002 0.000 0.186 233 N C 1.550 177.076 175.510 0.027 0.000 1.019 233 N CA 1.457 54.533 53.050 0.044 0.000 0.856 233 N CB -0.233 38.301 38.487 0.078 0.000 0.993 233 N HN 0.224 nan 8.380 nan 0.000 0.426 234 A N -0.264 122.597 122.820 0.067 0.000 2.121 234 A HA -0.057 4.264 4.320 0.002 0.000 0.218 234 A C 2.124 179.648 177.584 -0.100 0.000 1.154 234 A CA 0.656 52.693 52.037 0.000 0.000 0.679 234 A CB -0.481 18.554 19.000 0.057 0.000 0.795 234 A HN 0.415 nan 8.150 nan 0.000 0.458 235 C N -0.763 118.465 119.300 -0.119 0.000 2.626 235 C HA 0.253 4.714 4.460 0.002 0.000 0.266 235 C C 1.183 176.128 174.990 -0.074 0.000 1.317 235 C CA 0.490 59.446 59.018 -0.102 0.000 1.716 235 C CB -1.241 26.431 27.740 -0.114 0.000 1.819 235 C HN 0.563 nan 8.230 nan 0.000 0.578 236 V N -0.764 119.113 119.914 -0.063 0.000 2.572 236 V HA 0.368 4.489 4.120 0.002 0.000 0.274 236 V C -0.404 175.658 176.094 -0.054 0.000 1.075 236 V CA -0.307 61.969 62.300 -0.040 0.000 1.237 236 V CB -0.507 31.316 31.823 0.001 0.000 1.517 236 V HN 0.319 nan 8.190 nan 0.000 0.616 237 N N 2.588 121.231 118.700 -0.095 0.000 2.448 237 N HA 0.096 4.837 4.740 0.002 0.000 0.250 237 N C 1.438 176.897 175.510 -0.085 0.000 1.136 237 N CA 0.775 53.767 53.050 -0.095 0.000 0.953 237 N CB 1.695 40.099 38.487 -0.138 0.000 1.251 237 N HN 0.780 nan 8.380 nan 0.000 0.502 238 T N -0.680 113.839 114.554 -0.058 0.000 3.113 238 T HA -0.039 4.312 4.350 0.002 0.000 0.263 238 T C 1.518 176.185 174.700 -0.055 0.000 1.143 238 T CA 0.493 62.563 62.100 -0.050 0.000 1.090 238 T CB -0.052 68.797 68.868 -0.033 0.000 0.922 238 T HN 0.257 nan 8.240 nan 0.000 0.521 239 S N 0.451 116.114 115.700 -0.062 0.000 2.474 239 S HA -0.027 4.443 4.470 0.002 0.000 0.235 239 S C 1.865 176.421 174.600 -0.074 0.000 0.997 239 S CA 0.599 58.762 58.200 -0.062 0.000 0.949 239 S CB -0.543 62.619 63.200 -0.064 0.000 0.766 239 S HN 0.710 nan 8.310 nan 0.000 0.517 240 c N 0.929 119.474 118.600 -0.091 0.000 2.673 240 c HA 0.561 5.131 4.570 0.002 0.000 0.264 240 c C 1.596 175.631 174.090 -0.091 0.000 1.304 240 c CA 0.051 56.316 56.329 -0.106 0.000 1.727 240 c CB -1.253 41.168 42.510 -0.149 0.000 1.932 240 c HN 0.729 nan 8.230 nan 0.000 0.563 241 G N 0.394 109.149 108.800 -0.075 0.000 2.293 241 G HA2 0.156 4.117 3.960 0.002 0.000 0.282 241 G HA3 0.156 4.117 3.960 0.002 0.000 0.282 241 G C -0.439 174.427 174.900 -0.057 0.000 1.299 241 G CA -0.164 44.898 45.100 -0.064 0.000 1.018 241 G HN 0.632 nan 8.290 nan 0.000 0.478 242 S N -0.365 115.303 115.700 -0.052 0.000 2.562 242 S HA 0.737 5.207 4.470 0.002 0.000 0.281 242 S C 0.281 174.860 174.600 -0.035 0.000 1.333 242 S CA 1.122 59.297 58.200 -0.041 0.000 1.052 242 S CB 1.341 64.514 63.200 -0.044 0.000 0.884 242 S HN 2.464 nan 8.310 nan 0.000 0.506 243 A N 1.985 124.794 122.820 -0.018 0.000 2.577 243 A HA 0.784 5.105 4.320 0.002 0.000 0.297 243 A C -0.389 177.208 177.584 0.020 0.000 1.060 243 A CA -0.340 51.698 52.037 0.000 0.000 0.697 243 A CB 1.179 20.167 19.000 -0.020 0.000 1.281 243 A HN 2.127 nan 8.150 nan 0.000 0.402 244 S N -0.128 115.602 115.700 0.050 0.000 2.552 244 S HA 0.673 5.144 4.470 0.002 0.000 0.272 244 S C -1.187 173.474 174.600 0.101 0.000 1.150 244 S CA -0.660 57.578 58.200 0.064 0.000 0.849 244 S CB 0.964 64.197 63.200 0.055 0.000 1.113 244 S HN 1.445 nan 8.310 nan 0.000 0.458 245 V N 2.945 122.925 119.914 0.109 0.000 2.509 245 V HA 0.520 4.641 4.120 0.002 0.000 0.284 245 V C 1.404 177.592 176.094 0.156 0.000 1.047 245 V CA 0.256 62.648 62.300 0.152 0.000 0.952 245 V CB 1.353 33.271 31.823 0.159 0.000 0.988 245 V HN 1.185 nan 8.190 nan 0.000 0.469 246 S N 2.020 117.834 115.700 0.191 0.000 2.497 246 S HA 0.246 4.717 4.470 0.002 0.000 0.221 246 S C 0.643 175.336 174.600 0.155 0.000 1.037 246 S CA 0.380 58.673 58.200 0.154 0.000 0.920 246 S CB 0.476 63.763 63.200 0.146 0.000 0.800 246 S HN 0.788 nan 8.310 nan 0.000 0.505 247 S N -0.441 115.404 115.700 0.242 0.000 2.595 247 S HA 0.609 5.079 4.470 0.002 0.000 0.270 247 S C -2.030 172.836 174.600 0.442 0.000 1.145 247 S CA -0.923 57.416 58.200 0.232 0.000 0.825 247 S CB 1.045 64.313 63.200 0.113 0.000 1.107 247 S HN 0.772 nan 8.310 nan 0.000 0.461 248 Y N 0.287 120.766 120.300 0.300 0.000 2.588 248 Y HA 0.903 5.454 4.550 0.002 0.000 0.343 248 Y C -0.976 175.119 175.900 0.324 0.000 1.065 248 Y CA -0.798 57.523 58.100 0.368 0.000 1.038 248 Y CB 1.245 39.880 38.460 0.292 0.000 1.297 248 Y HN 0.938 nan 8.280 nan 0.000 0.467 249 A N 2.904 126.095 122.820 0.618 0.000 2.427 249 A HA 0.571 4.892 4.320 0.002 0.000 0.298 249 A C -1.802 176.086 177.584 0.507 0.000 1.036 249 A CA -1.064 51.221 52.037 0.412 0.000 0.701 249 A CB 1.128 20.305 19.000 0.295 0.000 1.250 249 A HN 0.746 nan 8.150 nan 0.000 0.412 250 N N 1.595 120.531 118.700 0.393 0.000 2.499 250 N HA 0.624 5.365 4.740 0.002 0.000 0.281 250 N C 0.092 175.750 175.510 0.245 0.000 1.098 250 N CA 0.231 53.460 53.050 0.299 0.000 0.979 250 N CB 1.668 40.297 38.487 0.236 0.000 1.121 250 N HN 0.851 nan 8.380 nan 0.000 0.466 251 T N -2.622 112.063 114.554 0.219 0.000 2.887 251 T HA 0.763 5.114 4.350 0.002 0.000 0.292 251 T C -0.104 174.652 174.700 0.094 0.000 1.087 251 T CA -1.026 61.160 62.100 0.143 0.000 1.009 251 T CB 1.288 70.186 68.868 0.049 0.000 1.203 251 T HN 0.449 nan 8.240 nan 0.000 0.518 252 A N 0.334 123.192 122.820 0.063 0.000 2.555 252 A HA 0.500 4.821 4.320 0.002 0.000 0.233 252 A C 1.737 179.369 177.584 0.081 0.000 1.060 252 A CA 0.179 52.261 52.037 0.074 0.000 0.759 252 A CB -0.772 18.285 19.000 0.095 0.000 0.995 252 A HN 1.406 nan 8.150 nan 0.000 0.506 253 G N 1.255 110.110 108.800 0.091 0.000 2.462 253 G HA2 -0.279 3.682 3.960 0.002 0.000 0.220 253 G HA3 -0.279 3.682 3.960 0.002 0.000 0.220 253 G C 1.077 176.096 174.900 0.198 0.000 1.121 253 G CA 1.107 46.271 45.100 0.108 0.000 0.758 253 G HN 0.971 nan 8.290 nan 0.000 0.559 254 N N 0.484 119.311 118.700 0.211 0.000 2.550 254 N HA -0.037 4.704 4.740 0.002 0.000 0.186 254 N C 0.514 176.293 175.510 0.448 0.000 1.110 254 N CA 0.122 53.382 53.050 0.351 0.000 0.912 254 N CB -0.457 38.196 38.487 0.276 0.000 0.968 254 N HN 0.126 nan 8.380 nan 0.000 0.448 255 V N 2.225 122.252 119.914 0.190 0.000 2.479 255 V HA -0.045 4.076 4.120 0.002 0.000 0.281 255 V C 1.095 177.276 176.094 0.145 0.000 1.031 255 V CA -0.293 61.945 62.300 -0.104 0.000 1.038 255 V CB 0.024 31.556 31.823 -0.485 0.000 0.981 255 V HN 0.219 nan 8.190 nan 0.000 0.478 256 Y N 5.417 125.640 120.300 -0.128 0.000 2.231 256 Y HA 0.060 4.611 4.550 0.001 0.000 0.294 256 Y C 0.641 176.690 175.900 0.249 0.000 1.120 256 Y CA 0.668 58.699 58.100 -0.114 0.000 1.141 256 Y CB 0.499 38.854 38.460 -0.176 0.000 1.022 256 Y HN 0.582 nan 8.280 nan 0.000 0.523 257 Y N 0.950 121.257 120.300 0.012 0.000 2.470 257 Y HA 0.438 4.989 4.550 0.001 0.000 0.341 257 Y C -1.265 174.380 175.900 -0.425 0.000 1.021 257 Y CA -1.652 56.370 58.100 -0.129 0.000 1.025 257 Y CB 0.998 39.337 38.460 -0.202 0.000 1.266 257 Y HN -0.118 nan 8.280 nan 0.000 0.448 258 R N 4.362 123.759 120.500 -1.838 0.000 2.437 258 R HA 0.611 4.952 4.340 0.002 0.000 0.310 258 R C -0.818 174.622 176.300 -1.435 0.000 0.955 258 R CA -0.454 54.861 56.100 -1.309 0.000 0.851 258 R CB 1.284 30.892 30.300 -1.154 0.000 1.161 258 R HN 0.875 nan 8.270 nan 0.000 0.446 259 S N 3.649 118.892 115.700 -0.761 0.000 2.632 259 S HA 0.308 4.779 4.470 0.002 0.000 0.267 259 S C -1.879 172.493 174.600 -0.380 0.000 1.276 259 S CA -1.151 56.816 58.200 -0.387 0.000 0.998 259 S CB 1.412 64.574 63.200 -0.064 0.000 0.953 259 S HN 0.521 nan 8.310 nan 0.000 0.547 260 P HA 0.058 nan 4.420 nan 0.000 0.225 260 P C 0.660 177.794 177.300 -0.277 0.000 1.148 260 P CA 0.795 63.622 63.100 -0.456 0.000 0.779 260 P CB -0.065 31.440 31.700 -0.326 0.000 0.780 261 S N -1.091 114.492 115.700 -0.195 0.000 2.605 261 S HA 0.061 4.532 4.470 0.002 0.000 0.217 261 S C 0.672 175.169 174.600 -0.172 0.000 0.958 261 S CA 0.002 58.112 58.200 -0.150 0.000 0.919 261 S CB -1.047 62.091 63.200 -0.103 0.000 0.780 261 S HN 0.148 nan 8.310 nan 0.000 0.507 262 N N 1.221 119.793 118.700 -0.212 0.000 2.782 262 N HA -0.161 4.580 4.740 0.002 0.000 0.251 262 N C -0.836 174.476 175.510 -0.330 0.000 1.101 262 N CA 0.633 53.543 53.050 -0.233 0.000 0.764 262 N CB -1.758 36.608 38.487 -0.202 0.000 1.122 262 N HN 0.263 nan 8.380 nan 0.000 0.561 263 S N 0.215 115.768 115.700 -0.245 0.000 2.610 263 S HA 0.490 4.961 4.470 0.002 0.000 0.273 263 S C -0.474 174.052 174.600 -0.124 0.000 1.274 263 S CA -0.255 57.810 58.200 -0.225 0.000 1.023 263 S CB 0.734 63.869 63.200 -0.109 0.000 0.962 263 S HN 0.233 nan 8.310 nan 0.000 0.523 264 Y N 0.968 121.143 120.300 -0.207 0.000 2.429 264 Y HA 0.631 5.182 4.550 0.002 0.000 0.342 264 Y C -0.104 175.593 175.900 -0.338 0.000 1.004 264 Y CA -1.465 56.426 58.100 -0.349 0.000 1.075 264 Y CB 1.058 39.254 38.460 -0.439 0.000 1.214 264 Y HN 0.484 nan 8.280 nan 0.000 0.455 265 L N 2.918 124.026 121.223 -0.192 0.000 2.362 265 L HA 0.644 4.985 4.340 0.002 0.000 0.271 265 L C -1.740 174.963 176.870 -0.279 0.000 1.002 265 L CA -0.589 54.156 54.840 -0.158 0.000 0.818 265 L CB 1.435 43.518 42.059 0.039 0.000 1.298 265 L HN 0.534 nan 8.230 nan 0.000 0.420 266 Y N 1.718 122.031 120.300 0.023 0.000 2.528 266 Y HA 0.466 5.017 4.550 0.001 0.000 0.335 266 Y C -0.420 175.461 175.900 -0.032 0.000 1.093 266 Y CA -0.656 57.466 58.100 0.036 0.000 1.134 266 Y CB 1.648 40.122 38.460 0.023 0.000 1.253 266 Y HN 0.495 nan 8.280 nan 0.000 0.478 267 D N -0.078 120.376 120.400 0.091 0.000 2.849 267 D HA 0.224 4.865 4.640 0.002 0.000 0.314 267 D C -0.265 176.117 176.300 0.137 0.000 1.210 267 D CA -0.059 53.908 54.000 -0.054 0.000 0.756 267 D CB -0.387 39.871 40.800 -0.903 0.000 1.222 267 D HN 0.622 nan 8.370 nan 0.000 0.521 268 N N -0.009 118.787 118.700 0.161 0.000 2.289 268 N HA -0.103 4.637 4.740 0.002 0.000 0.184 268 N C 0.556 176.111 175.510 0.075 0.000 1.016 268 N CA 0.872 54.001 53.050 0.131 0.000 0.872 268 N CB 0.048 38.568 38.487 0.055 0.000 0.973 268 N HN 0.284 nan 8.380 nan 0.000 0.433 269 N N 0.097 118.831 118.700 0.056 0.000 2.238 269 N HA 0.229 4.970 4.740 0.002 0.000 0.222 269 N C -0.661 174.857 175.510 0.014 0.000 1.133 269 N CA -0.142 52.923 53.050 0.024 0.000 0.854 269 N CB 0.744 39.240 38.487 0.015 0.000 1.041 269 N HN -0.049 nan 8.380 nan 0.000 0.510 270 L N 0.287 121.530 121.223 0.033 0.000 4.001 270 L HA -0.270 4.071 4.340 0.002 0.000 0.413 270 L C 0.975 177.825 176.870 -0.032 0.000 1.185 270 L CA 0.274 55.129 54.840 0.024 0.000 0.963 270 L CB -1.285 40.793 42.059 0.032 0.000 1.976 270 L HN 0.335 nan 8.230 nan 0.000 0.939 271 I N -0.575 119.964 120.570 -0.052 0.000 2.127 271 I HA -0.272 3.899 4.170 0.002 0.000 0.241 271 I C 2.339 178.359 176.117 -0.161 0.000 1.075 271 I CA 2.076 63.325 61.300 -0.086 0.000 1.334 271 I CB -0.818 37.143 38.000 -0.065 0.000 1.040 271 I HN 0.642 nan 8.210 nan 0.000 0.405 272 N N 0.363 118.900 118.700 -0.273 0.000 2.106 272 N HA -0.148 4.593 4.740 0.002 0.000 0.188 272 N C 1.730 177.196 175.510 -0.073 0.000 1.029 272 N CA 1.952 54.804 53.050 -0.331 0.000 0.848 272 N CB 0.172 38.282 38.487 -0.628 0.000 1.007 272 N HN 0.278 nan 8.380 nan 0.000 0.423 273 T N 1.771 116.322 114.554 -0.005 0.000 2.635 273 T HA -0.118 4.233 4.350 0.002 0.000 0.267 273 T C 1.559 176.263 174.700 0.007 0.000 1.040 273 T CA 1.327 63.503 62.100 0.127 0.000 1.156 273 T CB -0.348 68.630 68.868 0.184 0.000 0.863 273 T HN 0.315 nan 8.240 nan 0.000 0.430 274 N N 0.348 119.031 118.700 -0.029 0.000 2.188 274 N HA -0.057 4.684 4.740 0.002 0.000 0.184 274 N C 2.119 177.578 175.510 -0.085 0.000 1.018 274 N CA 0.709 53.727 53.050 -0.053 0.000 0.858 274 N CB -0.899 37.561 38.487 -0.046 0.000 0.989 274 N HN 0.423 nan 8.380 nan 0.000 0.426 275 c N 0.352 118.891 118.600 -0.103 0.000 2.446 275 c HA 0.026 4.597 4.570 0.002 0.000 0.277 275 c C 2.695 176.674 174.090 -0.183 0.000 1.275 275 c CA 0.420 56.672 56.329 -0.129 0.000 1.727 275 c CB -0.918 41.508 42.510 -0.140 0.000 2.010 275 c HN 0.182 nan 8.230 nan 0.000 0.486 276 V N 1.181 120.968 119.914 -0.211 0.000 2.307 276 V HA -0.183 3.938 4.120 0.002 0.000 0.245 276 V C 2.474 178.281 176.094 -0.478 0.000 1.045 276 V CA 2.157 64.207 62.300 -0.416 0.000 1.024 276 V CB -0.664 30.964 31.823 -0.325 0.000 0.651 276 V HN 0.585 nan 8.190 nan 0.000 0.449 277 L N -0.327 120.749 121.223 -0.245 0.000 2.042 277 L HA -0.202 4.139 4.340 0.002 0.000 0.210 277 L C 2.628 179.434 176.870 -0.108 0.000 1.076 277 L CA 2.034 56.786 54.840 -0.147 0.000 0.749 277 L CB -1.065 40.933 42.059 -0.102 0.000 0.893 277 L HN 0.356 nan 8.230 nan 0.000 0.432 278 T N -0.795 113.690 114.554 -0.115 0.000 2.746 278 T HA -0.219 4.132 4.350 0.002 0.000 0.267 278 T C 1.929 176.589 174.700 -0.066 0.000 1.039 278 T CA 1.487 63.541 62.100 -0.077 0.000 1.142 278 T CB -0.104 68.720 68.868 -0.073 0.000 0.866 278 T HN 0.084 nan 8.240 nan 0.000 0.444 279 K N 0.657 120.982 120.400 -0.125 0.000 2.097 279 K HA -0.005 4.316 4.320 0.002 0.000 0.206 279 K C 1.212 177.886 176.600 0.122 0.000 1.049 279 K CA 1.271 57.519 56.287 -0.066 0.000 0.933 279 K CB -0.354 32.040 32.500 -0.176 0.000 0.717 279 K HN 0.260 nan 8.250 nan 0.000 0.442 280 F N 0.252 120.162 119.950 -0.066 0.000 2.765 280 F HA 0.259 4.787 4.527 0.001 0.000 0.302 280 F C 2.131 177.843 175.800 -0.146 0.000 1.111 280 F CA -0.120 57.801 58.000 -0.131 0.000 1.359 280 F CB -0.915 38.072 39.000 -0.022 0.000 1.097 280 F HN 0.023 nan 8.300 nan 0.000 0.577 281 S N 0.523 116.265 115.700 0.069 0.000 2.374 281 S HA -0.161 4.310 4.470 0.002 0.000 0.227 281 S C 1.849 176.442 174.600 -0.012 0.000 1.037 281 S CA 1.343 59.553 58.200 0.016 0.000 1.024 281 S CB -0.186 63.011 63.200 -0.005 0.000 0.861 281 S HN 0.424 nan 8.310 nan 0.000 0.456 282 L N 1.040 122.241 121.223 -0.036 0.000 2.592 282 L HA 0.342 4.683 4.340 0.002 0.000 0.227 282 L C -0.019 176.789 176.870 -0.103 0.000 1.127 282 L CA -0.205 54.605 54.840 -0.051 0.000 0.884 282 L CB -0.138 41.897 42.059 -0.040 0.000 1.065 282 L HN 0.221 nan 8.230 nan 0.000 0.457 283 L N 0.043 121.144 121.223 -0.203 0.000 2.375 283 L HA 0.441 4.782 4.340 0.002 0.000 0.271 283 L C 0.271 177.017 176.870 -0.207 0.000 1.107 283 L CA -0.155 54.447 54.840 -0.398 0.000 0.806 283 L CB 1.478 42.879 42.059 -1.096 0.000 1.146 283 L HN 0.114 nan 8.230 nan 0.000 0.447 284 S N 0.581 116.246 115.700 -0.058 0.000 2.547 284 S HA 0.862 5.333 4.470 0.002 0.000 0.270 284 S C -0.326 174.379 174.600 0.175 0.000 1.150 284 S CA -0.104 58.170 58.200 0.125 0.000 0.850 284 S CB 1.859 65.097 63.200 0.064 0.000 1.118 284 S HN 1.331 nan 8.310 nan 0.000 0.461 285 G N 0.313 109.216 108.800 0.171 0.000 2.568 285 G HA2 -0.188 3.773 3.960 0.002 0.000 0.222 285 G HA3 -0.188 3.773 3.960 0.002 0.000 0.222 285 G C 0.439 175.388 174.900 0.081 0.000 1.321 285 G CA -0.207 44.949 45.100 0.094 0.000 0.893 285 G HN 1.724 nan 8.290 nan 0.000 0.569 286 c N 0.630 119.242 118.600 0.020 0.000 2.780 286 c HA 0.726 5.297 4.570 0.002 0.000 0.287 286 c C 1.232 175.327 174.090 0.009 0.000 1.288 286 c CA 0.666 56.971 56.329 -0.040 0.000 1.713 286 c CB -1.221 41.240 42.510 -0.080 0.000 1.955 286 c HN 0.982 nan 8.230 nan 0.000 0.613 287 S N 1.080 116.835 115.700 0.093 0.000 2.549 287 S HA 0.639 5.110 4.470 0.002 0.000 0.280 287 S C -2.960 171.747 174.600 0.178 0.000 1.109 287 S CA -0.868 57.395 58.200 0.105 0.000 0.905 287 S CB 1.588 64.817 63.200 0.047 0.000 1.081 287 S HN 0.095 nan 8.310 nan 0.000 0.477 288 P HA 0.317 nan 4.420 nan 0.000 0.274 288 P C -1.192 176.182 177.300 0.124 0.000 1.231 288 P CA -0.351 62.809 63.100 0.099 0.000 0.790 288 P CB 1.146 32.883 31.700 0.062 0.000 0.951 289 S N 1.794 117.534 115.700 0.067 0.000 2.720 289 S HA 0.556 5.027 4.470 0.002 0.000 0.278 289 S C -2.730 171.893 174.600 0.039 0.000 1.172 289 S CA -1.251 56.972 58.200 0.038 0.000 1.019 289 S CB 0.266 63.463 63.200 -0.006 0.000 1.049 289 S HN 0.159 nan 8.310 nan 0.000 0.483 290 P HA 0.385 nan 4.420 nan 0.000 0.271 290 P C -0.467 176.912 177.300 0.132 0.000 1.233 290 P CA -0.412 62.738 63.100 0.084 0.000 0.789 290 P CB 0.326 32.108 31.700 0.136 0.000 0.951 291 A N 2.144 125.058 122.820 0.156 0.000 2.386 291 A HA 0.409 4.730 4.320 0.002 0.000 0.246 291 A C -2.033 175.690 177.584 0.232 0.000 1.089 291 A CA -0.842 51.295 52.037 0.167 0.000 0.790 291 A CB -1.439 17.613 19.000 0.087 0.000 1.042 291 A HN 0.423 nan 8.150 nan 0.000 0.497 292 P HA 0.152 nan 4.420 nan 0.000 0.270 292 P C -0.613 176.868 177.300 0.302 0.000 1.223 292 P CA -0.226 63.019 63.100 0.242 0.000 0.785 292 P CB 0.264 32.092 31.700 0.214 0.000 0.923 293 D N 0.357 120.872 120.400 0.192 0.000 2.458 293 D HA 0.062 4.703 4.640 0.002 0.000 0.243 293 D C 0.548 176.903 176.300 0.092 0.000 1.146 293 D CA -0.012 54.061 54.000 0.121 0.000 0.877 293 D CB 0.339 41.162 40.800 0.038 0.000 1.176 293 D HN 0.121 nan 8.370 nan 0.000 0.461 294 V N 1.158 121.107 119.914 0.057 0.000 3.070 294 V HA 0.158 4.279 4.120 0.002 0.000 0.345 294 V C 1.438 177.493 176.094 -0.065 0.000 1.403 294 V CA 0.369 62.659 62.300 -0.016 0.000 1.155 294 V CB -0.423 31.381 31.823 -0.033 0.000 1.140 294 V HN 0.540 nan 8.190 nan 0.000 0.505 295 S N 1.534 117.175 115.700 -0.099 0.000 2.419 295 S HA -0.195 4.276 4.470 0.002 0.000 0.233 295 S C 2.026 176.560 174.600 -0.110 0.000 1.016 295 S CA 1.618 59.736 58.200 -0.137 0.000 0.974 295 S CB -0.715 62.356 63.200 -0.215 0.000 0.786 295 S HN 1.080 nan 8.310 nan 0.000 0.492 296 S N 0.307 115.951 115.700 -0.093 0.000 2.474 296 S HA 0.032 4.503 4.470 0.002 0.000 0.235 296 S C 0.882 175.422 174.600 -0.100 0.000 0.997 296 S CA 0.192 58.341 58.200 -0.084 0.000 0.949 296 S CB -1.363 61.798 63.200 -0.066 0.000 0.766 296 S HN 0.593 nan 8.310 nan 0.000 0.517 297 c N 2.626 121.152 118.600 -0.124 0.000 2.576 297 c HA 0.720 5.291 4.570 0.002 0.000 0.401 297 c C 1.477 175.424 174.090 -0.237 0.000 1.314 297 c CA -0.565 55.660 56.329 -0.174 0.000 1.855 297 c CB -0.327 42.069 42.510 -0.190 0.000 2.537 297 c HN 0.656 nan 8.230 nan 0.000 0.578 298 G N 1.561 110.215 108.800 -0.243 0.000 2.857 298 G HA2 0.806 4.767 3.960 0.002 0.000 0.217 298 G HA3 0.806 4.767 3.960 0.002 0.000 0.217 298 G C -0.948 173.651 174.900 -0.502 0.000 1.357 298 G CA -0.332 44.631 45.100 -0.228 0.000 1.033 298 G HN 0.552 nan 8.290 nan 0.000 0.571 299 F N 0.000 119.944 119.950 -0.010 0.000 2.286 299 F HA 0.000 4.528 4.527 0.002 0.000 0.279 299 F CA 0.000 57.987 58.000 -0.021 0.000 1.383 299 F CB 0.000 38.992 39.000 -0.013 0.000 1.145 299 F HN 0.000 nan 8.300 nan 0.000 0.574