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 1k4m_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKSLQALFGG TFDPVHYGHL KPVETLANLI GLTRVTIIPN NVPPHRPQPE DATA SEQUENCE ANSVQRKHML ELAIADKPLF TLDERELKRN APSYTAQTLK EWRQEQGPDV DATA SEQUENCE PLAFIIGQDS LLTFPTWYEY ETILDNAHLI VCRRPGYPLE MAQPQYQQWL DATA SEQUENCE EDHLTHNPED LHLQPAGKIY LAETPWFNIS ATIIRERLQN GESCEDLLPE DATA SEQUENCE PVLTYINQQG LYR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.334 176.300 0.056 0.000 1.140 1 M CA 0.000 55.333 55.300 0.055 0.000 0.988 1 M CB 0.000 32.640 32.600 0.067 0.000 1.302 2 K N 0.129 120.565 120.400 0.059 0.000 2.440 2 K HA 0.627 4.948 4.320 0.001 0.000 0.252 2 K C 0.253 176.898 176.600 0.074 0.000 1.044 2 K CA -0.717 55.606 56.287 0.059 0.000 0.962 2 K CB 0.520 33.054 32.500 0.057 0.000 1.269 2 K HN 0.634 nan 8.250 nan 0.000 0.505 3 S N 0.956 116.700 115.700 0.073 0.000 2.533 3 S HA 0.032 4.503 4.470 0.001 0.000 0.282 3 S C -0.194 174.456 174.600 0.083 0.000 1.304 3 S CA -0.716 57.535 58.200 0.085 0.000 1.063 3 S CB 0.024 63.266 63.200 0.068 0.000 0.881 3 S HN 0.396 nan 8.310 nan 0.000 0.493 4 L N 5.520 126.790 121.223 0.078 0.000 2.462 4 L HA 0.281 4.622 4.340 0.001 0.000 0.272 4 L C 0.054 176.935 176.870 0.018 0.000 1.166 4 L CA 0.973 55.812 54.840 -0.001 0.000 0.880 4 L CB 0.250 42.181 42.059 -0.213 0.000 1.142 4 L HN 0.747 nan 8.230 nan 0.000 0.473 5 Q N 3.856 123.680 119.800 0.041 0.000 2.301 5 Q HA 0.838 5.179 4.340 0.001 0.000 0.267 5 Q C -1.043 174.957 176.000 -0.001 0.000 1.035 5 Q CA -0.877 54.955 55.803 0.047 0.000 0.856 5 Q CB 2.017 30.832 28.738 0.128 0.000 1.337 5 Q HN 0.867 nan 8.270 nan 0.000 0.450 6 A N 2.019 124.816 122.820 -0.037 0.000 2.454 6 A HA 0.824 5.144 4.320 0.001 0.000 0.302 6 A C -1.394 176.125 177.584 -0.109 0.000 1.079 6 A CA -0.627 51.374 52.037 -0.060 0.000 0.731 6 A CB 1.167 20.136 19.000 -0.051 0.000 1.299 6 A HN 0.632 nan 8.150 nan 0.000 0.413 7 L N 0.937 122.096 121.223 -0.105 0.000 2.381 7 L HA 0.604 4.944 4.340 0.001 0.000 0.268 7 L C -1.160 175.661 176.870 -0.082 0.000 0.997 7 L CA -0.280 54.493 54.840 -0.112 0.000 0.818 7 L CB 2.182 44.144 42.059 -0.162 0.000 1.310 7 L HN 0.773 nan 8.230 nan 0.000 0.416 8 F N 1.469 121.305 119.950 -0.191 0.000 2.496 8 F HA 0.708 5.235 4.527 0.001 0.000 0.341 8 F C 0.317 176.081 175.800 -0.060 0.000 1.134 8 F CA -0.540 57.323 58.000 -0.229 0.000 0.968 8 F CB 1.491 40.474 39.000 -0.028 0.000 1.205 8 F HN 0.475 nan 8.300 nan 0.000 0.436 9 G N 2.630 111.193 108.800 -0.395 0.000 2.434 9 G HA2 0.704 4.665 3.960 0.001 0.000 0.330 9 G HA3 0.704 4.665 3.960 0.001 0.000 0.330 9 G C -0.657 173.961 174.900 -0.469 0.000 1.155 9 G CA -0.437 44.588 45.100 -0.126 0.000 0.917 9 G HN 1.082 nan 8.290 nan 0.000 0.493 10 G N -1.152 107.338 108.800 -0.517 0.000 2.322 10 G HA2 0.416 4.376 3.960 0.001 0.000 0.295 10 G HA3 0.416 4.376 3.960 0.001 0.000 0.295 10 G C 0.151 174.471 174.900 -0.967 0.000 1.369 10 G CA 0.431 44.866 45.100 -1.109 0.000 0.821 10 G HN 0.575 nan 8.290 nan 0.000 0.536 11 T N -0.218 113.795 114.554 -0.902 0.000 3.021 11 T HA 0.248 4.598 4.350 0.001 0.000 0.245 11 T C 0.623 175.145 174.700 -0.297 0.000 1.028 11 T CA 0.978 62.821 62.100 -0.427 0.000 1.139 11 T CB -0.350 68.361 68.868 -0.261 0.000 0.884 11 T HN 0.959 nan 8.240 nan 0.000 0.457 12 F N 2.001 121.793 119.950 -0.263 0.000 2.457 12 F HA -0.149 4.378 4.527 0.001 0.000 0.290 12 F C -0.067 175.699 175.800 -0.056 0.000 1.058 12 F CA -0.276 57.554 58.000 -0.282 0.000 1.051 12 F CB -1.493 37.284 39.000 -0.373 0.000 1.331 12 F HN 0.154 nan 8.300 nan 0.000 0.814 13 D N 2.678 123.162 120.400 0.140 0.000 2.634 13 D HA 0.321 4.962 4.640 0.001 0.000 0.318 13 D C -2.444 173.907 176.300 0.084 0.000 1.226 13 D CA -1.678 52.423 54.000 0.169 0.000 0.899 13 D CB 1.021 41.882 40.800 0.102 0.000 1.025 13 D HN 0.127 nan 8.370 nan 0.000 0.501 14 P HA 0.238 nan 4.420 nan 0.000 0.288 14 P C -0.247 177.211 177.300 0.263 0.000 1.297 14 P CA -0.780 62.475 63.100 0.257 0.000 0.864 14 P CB 1.703 33.590 31.700 0.311 0.000 1.237 15 V N 2.680 122.699 119.914 0.174 0.000 2.673 15 V HA 0.146 4.267 4.120 0.001 0.000 0.303 15 V C 0.266 176.449 176.094 0.148 0.000 1.046 15 V CA 0.652 63.025 62.300 0.121 0.000 1.126 15 V CB -0.765 30.945 31.823 -0.189 0.000 0.934 15 V HN 0.808 nan 8.190 nan 0.000 0.487 16 H N 3.716 122.975 119.070 0.314 0.000 2.959 16 H HA 0.280 4.837 4.556 0.001 0.000 0.296 16 H C 0.069 175.339 175.328 -0.096 0.000 1.421 16 H CA -0.661 55.344 56.048 -0.072 0.000 1.206 16 H CB 0.781 30.473 29.762 -0.116 0.000 1.891 16 H HN 0.480 nan 8.280 nan 0.000 0.573 17 Y N 0.230 120.597 120.300 0.111 0.000 2.333 17 Y HA -0.095 4.456 4.550 0.001 0.000 0.290 17 Y C 2.608 178.309 175.900 -0.332 0.000 1.144 17 Y CA 0.600 58.610 58.100 -0.150 0.000 1.228 17 Y CB -0.002 38.316 38.460 -0.237 0.000 0.985 17 Y HN 0.841 nan 8.280 nan 0.000 0.542 18 G N -0.862 108.032 108.800 0.156 0.000 2.471 18 G HA2 -0.196 3.765 3.960 0.001 0.000 0.219 18 G HA3 -0.196 3.765 3.960 0.001 0.000 0.219 18 G C 1.204 176.120 174.900 0.028 0.000 1.125 18 G CA 0.751 45.873 45.100 0.037 0.000 0.775 18 G HN 0.396 nan 8.290 nan 0.000 0.548 19 H N -0.013 119.114 119.070 0.094 0.000 2.370 19 H HA 0.190 4.746 4.556 0.001 0.000 0.304 19 H C 2.640 178.030 175.328 0.104 0.000 1.055 19 H CA 0.649 56.809 56.048 0.186 0.000 1.373 19 H CB -0.160 29.699 29.762 0.162 0.000 1.423 19 H HN 0.272 nan 8.280 nan 0.000 0.533 20 L N 0.483 121.781 121.223 0.126 0.000 2.102 20 L HA -0.046 4.294 4.340 0.001 0.000 0.202 20 L C 2.463 179.362 176.870 0.049 0.000 1.076 20 L CA 0.760 55.619 54.840 0.031 0.000 0.761 20 L CB -0.207 41.852 42.059 -0.000 0.000 0.921 20 L HN 0.080 nan 8.230 nan 0.000 0.444 21 K N 0.075 120.441 120.400 -0.056 0.000 2.063 21 K HA -0.153 4.168 4.320 0.001 0.000 0.208 21 K C -0.387 176.245 176.600 0.054 0.000 1.048 21 K CA 1.383 57.637 56.287 -0.054 0.000 0.928 21 K CB -1.127 31.214 32.500 -0.266 0.000 0.713 21 K HN 0.252 nan 8.250 nan 0.000 0.442 22 P HA -0.129 nan 4.420 nan 0.000 0.216 22 P C 1.445 178.723 177.300 -0.038 0.000 1.153 22 P CA 0.978 64.119 63.100 0.068 0.000 0.848 22 P CB 0.106 31.845 31.700 0.065 0.000 0.787 23 V N -0.022 119.830 119.914 -0.104 0.000 2.427 23 V HA -0.221 3.899 4.120 0.001 0.000 0.248 23 V C 2.212 178.264 176.094 -0.070 0.000 1.051 23 V CA 1.753 63.959 62.300 -0.158 0.000 1.048 23 V CB -1.163 30.472 31.823 -0.314 0.000 0.666 23 V HN 0.177 nan 8.190 nan 0.000 0.456 24 E N -0.015 120.198 120.200 0.021 0.000 2.077 24 E HA -0.188 4.162 4.350 0.001 0.000 0.193 24 E C 2.292 178.855 176.600 -0.061 0.000 0.989 24 E CA 1.807 58.180 56.400 -0.044 0.000 0.800 24 E CB -0.263 29.462 29.700 0.041 0.000 0.746 24 E HN 0.540 nan 8.360 nan 0.000 0.452 25 T N 1.419 115.959 114.554 -0.023 0.000 2.867 25 T HA -0.106 4.245 4.350 0.001 0.000 0.268 25 T C 1.758 176.434 174.700 -0.041 0.000 1.057 25 T CA 0.486 62.572 62.100 -0.024 0.000 1.136 25 T CB -0.128 68.738 68.868 -0.004 0.000 0.874 25 T HN 0.025 nan 8.240 nan 0.000 0.466 26 L N 1.685 122.875 121.223 -0.055 0.000 2.083 26 L HA 0.049 4.389 4.340 0.001 0.000 0.209 26 L C 2.574 179.413 176.870 -0.052 0.000 1.083 26 L CA 1.762 56.572 54.840 -0.050 0.000 0.752 26 L CB -0.959 41.055 42.059 -0.074 0.000 0.899 26 L HN 0.219 nan 8.230 nan 0.000 0.433 27 A N -0.627 122.141 122.820 -0.087 0.000 1.978 27 A HA -0.200 4.120 4.320 0.001 0.000 0.220 27 A C 2.016 179.566 177.584 -0.058 0.000 1.170 27 A CA 1.895 53.878 52.037 -0.091 0.000 0.636 27 A CB -0.654 18.253 19.000 -0.154 0.000 0.810 27 A HN 0.630 nan 8.150 nan 0.000 0.448 28 N N -0.538 118.131 118.700 -0.051 0.000 2.415 28 N HA 0.083 4.824 4.740 0.001 0.000 0.176 28 N C 1.547 177.044 175.510 -0.023 0.000 1.042 28 N CA 0.705 53.733 53.050 -0.037 0.000 0.902 28 N CB -0.131 38.335 38.487 -0.035 0.000 0.986 28 N HN 0.489 nan 8.380 nan 0.000 0.447 29 L N 0.581 121.796 121.223 -0.014 0.000 2.084 29 L HA 0.086 4.426 4.340 0.001 0.000 0.202 29 L C 2.175 179.049 176.870 0.007 0.000 1.074 29 L CA 0.868 55.709 54.840 0.002 0.000 0.757 29 L CB -0.248 41.824 42.059 0.020 0.000 0.918 29 L HN 0.097 nan 8.230 nan 0.000 0.444 30 I N -3.369 117.213 120.570 0.020 0.000 3.462 30 I HA 0.414 4.584 4.170 0.001 0.000 0.290 30 I C 0.673 176.857 176.117 0.111 0.000 1.236 30 I CA 0.396 61.724 61.300 0.047 0.000 1.418 30 I CB 0.345 38.359 38.000 0.024 0.000 1.102 30 I HN 0.171 nan 8.210 nan 0.000 0.441 31 G N 2.743 111.577 108.800 0.057 0.000 2.721 31 G HA2 -0.005 3.956 3.960 0.001 0.000 0.462 31 G HA3 -0.005 3.956 3.960 0.001 0.000 0.462 31 G C -1.068 173.887 174.900 0.092 0.000 1.062 31 G CA -0.569 44.573 45.100 0.070 0.000 1.233 31 G HN 0.290 nan 8.290 nan 0.000 0.545 32 L N 1.673 122.901 121.223 0.008 0.000 2.438 32 L HA 0.593 4.934 4.340 0.001 0.000 0.270 32 L C 1.399 178.240 176.870 -0.048 0.000 0.972 32 L CA -0.447 54.381 54.840 -0.021 0.000 0.831 32 L CB 2.234 44.254 42.059 -0.065 0.000 1.273 32 L HN 0.640 nan 8.230 nan 0.000 0.405 33 T N -1.110 113.426 114.554 -0.030 0.000 3.057 33 T HA 0.140 4.491 4.350 0.001 0.000 0.254 33 T C 0.524 175.186 174.700 -0.062 0.000 1.094 33 T CA 0.005 62.080 62.100 -0.042 0.000 1.088 33 T CB 0.063 68.923 68.868 -0.012 0.000 0.934 33 T HN 0.658 nan 8.240 nan 0.000 0.497 34 R N -0.448 120.019 120.500 -0.055 0.000 2.604 34 R HA 0.714 5.054 4.340 0.001 0.000 0.270 34 R C -2.327 173.940 176.300 -0.055 0.000 1.052 34 R CA -0.923 55.143 56.100 -0.056 0.000 0.902 34 R CB 1.630 31.938 30.300 0.014 0.000 1.233 34 R HN -0.007 nan 8.270 nan 0.000 0.455 35 V N 2.237 122.109 119.914 -0.069 0.000 2.531 35 V HA 0.467 4.588 4.120 0.001 0.000 0.301 35 V C -0.547 175.633 176.094 0.144 0.000 1.034 35 V CA -0.614 61.693 62.300 0.011 0.000 0.865 35 V CB 2.340 34.153 31.823 -0.017 0.000 0.995 35 V HN 0.909 nan 8.190 nan 0.000 0.424 36 T N 6.483 121.098 114.554 0.102 0.000 2.733 36 T HA 0.550 4.901 4.350 0.001 0.000 0.294 36 T C 0.042 174.828 174.700 0.143 0.000 0.956 36 T CA -0.054 62.124 62.100 0.131 0.000 0.987 36 T CB 0.320 69.248 68.868 0.099 0.000 0.920 36 T HN 0.368 nan 8.240 nan 0.000 0.470 37 I N 4.297 124.963 120.570 0.160 0.000 2.441 37 I HA 0.331 4.501 4.170 0.001 0.000 0.287 37 I C 0.112 176.284 176.117 0.093 0.000 1.049 37 I CA -0.299 61.066 61.300 0.108 0.000 1.381 37 I CB 0.775 38.733 38.000 -0.070 0.000 1.409 37 I HN 0.482 nan 8.210 nan 0.000 0.523 38 I N 8.325 128.966 120.570 0.118 0.000 2.502 38 I HA 0.272 4.442 4.170 0.001 0.000 0.276 38 I C -2.309 173.893 176.117 0.141 0.000 1.057 38 I CA -1.825 59.556 61.300 0.134 0.000 1.163 38 I CB 1.332 39.431 38.000 0.165 0.000 1.288 38 I HN 0.283 nan 8.210 nan 0.000 0.479 39 P HA 0.184 nan 4.420 nan 0.000 0.278 39 P C -1.337 175.994 177.300 0.052 0.000 1.238 39 P CA -0.281 62.917 63.100 0.164 0.000 0.794 39 P CB 1.230 33.011 31.700 0.135 0.000 0.955 40 N N 1.276 119.971 118.700 -0.009 0.000 2.457 40 N HA 0.211 4.951 4.740 0.001 0.000 0.290 40 N C 0.343 175.823 175.510 -0.049 0.000 1.232 40 N CA -0.710 52.312 53.050 -0.046 0.000 0.852 40 N CB 0.076 38.511 38.487 -0.088 0.000 1.313 40 N HN 0.201 nan 8.380 nan 0.000 0.522 41 N N -0.623 118.038 118.700 -0.064 0.000 2.358 41 N HA 0.055 4.796 4.740 0.001 0.000 0.209 41 N C -0.305 175.162 175.510 -0.072 0.000 1.033 41 N CA 1.409 54.425 53.050 -0.056 0.000 1.021 41 N CB -0.068 38.387 38.487 -0.054 0.000 1.244 41 N HN 0.468 nan 8.380 nan 0.000 0.523 42 V N -0.532 119.328 119.914 -0.090 0.000 2.361 42 V HA 0.563 4.684 4.120 0.001 0.000 0.252 42 V C -2.585 173.435 176.094 -0.123 0.000 0.986 42 V CA -1.659 60.582 62.300 -0.099 0.000 1.033 42 V CB -0.151 31.626 31.823 -0.078 0.000 1.282 42 V HN 0.200 nan 8.190 nan 0.000 0.514 43 P HA 0.193 nan 4.420 nan 0.000 0.265 43 P C -1.799 175.431 177.300 -0.117 0.000 1.187 43 P CA -0.687 62.345 63.100 -0.113 0.000 0.766 43 P CB 0.860 32.551 31.700 -0.014 0.000 0.820 44 P HA -0.151 nan 4.420 nan 0.000 0.226 44 P C 1.183 178.466 177.300 -0.027 0.000 1.153 44 P CA 1.336 64.410 63.100 -0.044 0.000 0.777 44 P CB -0.329 31.362 31.700 -0.014 0.000 0.794 45 H N 0.719 119.721 119.070 -0.114 0.000 2.556 45 H HA 0.146 4.702 4.556 0.001 0.000 0.268 45 H C 0.442 175.727 175.328 -0.072 0.000 0.996 45 H CA -0.012 55.979 56.048 -0.094 0.000 1.157 45 H CB -0.290 29.386 29.762 -0.143 0.000 1.355 45 H HN 0.232 nan 8.280 nan 0.000 0.597 46 R N -0.544 119.681 120.500 -0.458 0.000 2.710 46 R HA 0.536 4.877 4.340 0.001 0.000 0.270 46 R C -3.104 173.066 176.300 -0.217 0.000 1.021 46 R CA -1.862 54.025 56.100 -0.356 0.000 0.889 46 R CB 0.753 30.739 30.300 -0.522 0.000 1.243 46 R HN -0.116 nan 8.270 nan 0.000 0.464 47 P HA -0.059 nan 4.420 nan 0.000 0.271 47 P C -0.946 176.298 177.300 -0.094 0.000 1.244 47 P CA -0.381 62.664 63.100 -0.091 0.000 0.793 47 P CB 0.557 32.222 31.700 -0.058 0.000 0.984 48 Q N 0.700 120.463 119.800 -0.063 0.000 2.330 48 Q HA 0.135 4.476 4.340 0.001 0.000 0.279 48 Q C -1.981 174.000 176.000 -0.032 0.000 1.024 48 Q CA -1.164 54.609 55.803 -0.051 0.000 0.900 48 Q CB -0.253 28.465 28.738 -0.033 0.000 1.221 48 Q HN 0.263 nan 8.270 nan 0.000 0.396 49 P HA 0.004 nan 4.420 nan 0.000 0.272 49 P C -0.216 177.116 177.300 0.054 0.000 1.223 49 P CA -0.149 62.959 63.100 0.014 0.000 0.784 49 P CB 0.785 32.493 31.700 0.014 0.000 0.923 50 E N 0.980 121.252 120.200 0.121 0.000 2.028 50 E HA -0.044 4.307 4.350 0.001 0.000 0.190 50 E C 0.551 177.224 176.600 0.120 0.000 0.984 50 E CA 0.604 57.101 56.400 0.160 0.000 0.800 50 E CB -0.097 29.803 29.700 0.332 0.000 0.758 50 E HN 0.566 nan 8.360 nan 0.000 0.448 51 A N 2.131 125.061 122.820 0.183 0.000 2.388 51 A HA 0.162 4.483 4.320 0.001 0.000 0.257 51 A C 0.106 177.723 177.584 0.056 0.000 1.095 51 A CA -0.500 51.570 52.037 0.055 0.000 0.791 51 A CB 0.201 19.272 19.000 0.120 0.000 1.029 51 A HN 0.309 nan 8.150 nan 0.000 0.489 52 N N 0.680 119.395 118.700 0.025 0.000 2.431 52 N HA 0.200 4.940 4.740 0.001 0.000 0.289 52 N C 1.147 176.679 175.510 0.037 0.000 1.277 52 N CA 0.159 53.223 53.050 0.023 0.000 0.972 52 N CB 0.099 38.590 38.487 0.006 0.000 1.143 52 N HN 0.450 nan 8.380 nan 0.000 0.578 53 S N -0.986 114.727 115.700 0.023 0.000 2.359 53 S HA -0.162 4.309 4.470 0.001 0.000 0.222 53 S C 1.679 176.301 174.600 0.036 0.000 1.038 53 S CA 1.596 59.810 58.200 0.024 0.000 1.051 53 S CB -0.757 62.447 63.200 0.008 0.000 0.944 53 S HN 0.380 nan 8.310 nan 0.000 0.433 54 V N 1.891 121.827 119.914 0.037 0.000 2.407 54 V HA -0.178 3.943 4.120 0.001 0.000 0.248 54 V C 2.734 178.881 176.094 0.088 0.000 1.055 54 V CA 2.107 64.437 62.300 0.049 0.000 1.049 54 V CB -0.954 30.892 31.823 0.037 0.000 0.662 54 V HN 0.552 nan 8.190 nan 0.000 0.455 55 Q N -0.217 119.650 119.800 0.112 0.000 2.020 55 Q HA -0.192 4.149 4.340 0.001 0.000 0.202 55 Q C 2.524 178.625 176.000 0.168 0.000 0.982 55 Q CA 1.609 57.541 55.803 0.214 0.000 0.838 55 Q CB -0.261 28.580 28.738 0.171 0.000 0.899 55 Q HN 0.568 nan 8.270 nan 0.000 0.423 56 R N 0.788 121.358 120.500 0.116 0.000 2.096 56 R HA -0.146 4.195 4.340 0.001 0.000 0.235 56 R C 2.311 178.625 176.300 0.023 0.000 1.127 56 R CA 1.341 57.498 56.100 0.095 0.000 0.968 56 R CB -0.198 30.166 30.300 0.107 0.000 0.861 56 R HN 0.164 nan 8.270 nan 0.000 0.440 57 K N 0.130 120.541 120.400 0.017 0.000 2.025 57 K HA -0.199 4.121 4.320 0.001 0.000 0.207 57 K C 2.121 178.668 176.600 -0.087 0.000 1.049 57 K CA 1.365 57.633 56.287 -0.031 0.000 0.933 57 K CB -0.211 32.289 32.500 -0.001 0.000 0.714 57 K HN 0.261 nan 8.250 nan 0.000 0.438 58 H N 0.499 119.467 119.070 -0.170 0.000 2.353 58 H HA -0.084 4.472 4.556 0.001 0.000 0.300 58 H C 2.018 177.107 175.328 -0.398 0.000 1.090 58 H CA 2.043 57.900 56.048 -0.318 0.000 1.327 58 H CB 0.069 29.544 29.762 -0.478 0.000 1.383 58 H HN 0.280 nan 8.280 nan 0.000 0.508 59 M N 0.022 119.460 119.600 -0.270 0.000 2.159 59 M HA -0.173 4.308 4.480 0.001 0.000 0.263 59 M C 2.615 178.771 176.300 -0.240 0.000 1.063 59 M CA 1.098 56.268 55.300 -0.216 0.000 1.110 59 M CB -0.132 32.467 32.600 -0.002 0.000 1.374 59 M HN 0.218 nan 8.290 nan 0.000 0.411 60 L N -0.163 120.909 121.223 -0.250 0.000 2.046 60 L HA -0.210 4.130 4.340 0.001 0.000 0.208 60 L C 2.325 179.022 176.870 -0.287 0.000 1.077 60 L CA 1.413 56.062 54.840 -0.319 0.000 0.747 60 L CB -0.528 41.320 42.059 -0.352 0.000 0.896 60 L HN 0.330 nan 8.230 nan 0.000 0.432 61 E N -0.102 119.926 120.200 -0.288 0.000 2.106 61 E HA -0.206 4.145 4.350 0.001 0.000 0.192 61 E C 2.340 178.775 176.600 -0.275 0.000 0.984 61 E CA 0.915 57.156 56.400 -0.265 0.000 0.806 61 E CB -0.066 29.462 29.700 -0.287 0.000 0.750 61 E HN 0.466 nan 8.360 nan 0.000 0.458 62 L N 0.565 121.574 121.223 -0.357 0.000 2.027 62 L HA -0.167 4.173 4.340 0.001 0.000 0.206 62 L C 2.607 179.386 176.870 -0.153 0.000 1.074 62 L CA 1.047 55.730 54.840 -0.262 0.000 0.745 62 L CB -0.452 41.446 42.059 -0.268 0.000 0.898 62 L HN 0.141 nan 8.230 nan 0.000 0.433 63 A N 0.491 123.213 122.820 -0.164 0.000 1.972 63 A HA -0.176 4.144 4.320 0.001 0.000 0.219 63 A C 2.014 179.544 177.584 -0.090 0.000 1.169 63 A CA 1.848 53.813 52.037 -0.121 0.000 0.635 63 A CB -0.699 18.197 19.000 -0.173 0.000 0.810 63 A HN 0.634 nan 8.150 nan 0.000 0.446 64 I N -4.724 115.778 120.570 -0.113 0.000 3.956 64 I HA 0.464 4.635 4.170 0.001 0.000 0.333 64 I C 1.848 177.974 176.117 0.016 0.000 1.302 64 I CA 0.615 61.904 61.300 -0.019 0.000 1.122 64 I CB -0.020 37.969 38.000 -0.019 0.000 1.013 64 I HN 0.090 nan 8.210 nan 0.000 0.405 65 A N 1.823 124.626 122.820 -0.029 0.000 1.958 65 A HA -0.216 4.105 4.320 0.001 0.000 0.221 65 A C 1.539 179.130 177.584 0.011 0.000 1.178 65 A CA 2.235 54.260 52.037 -0.021 0.000 0.642 65 A CB -0.534 18.440 19.000 -0.043 0.000 0.816 65 A HN 0.580 nan 8.150 nan 0.000 0.453 66 D N -0.760 119.656 120.400 0.026 0.000 2.463 66 D HA 0.169 4.810 4.640 0.001 0.000 0.224 66 D C -0.310 176.022 176.300 0.053 0.000 1.174 66 D CA 0.219 54.239 54.000 0.034 0.000 0.829 66 D CB 0.291 41.109 40.800 0.030 0.000 0.993 66 D HN 0.416 nan 8.370 nan 0.000 0.497 67 K N 1.208 121.661 120.400 0.088 0.000 2.562 67 K HA 0.236 4.556 4.320 0.001 0.000 0.206 67 K C -2.024 174.632 176.600 0.093 0.000 1.033 67 K CA -1.545 54.813 56.287 0.119 0.000 1.029 67 K CB 2.085 34.746 32.500 0.269 0.000 1.393 67 K HN -0.248 nan 8.250 nan 0.000 0.539 68 P HA -0.207 nan 4.420 nan 0.000 0.222 68 P C 1.049 178.318 177.300 -0.052 0.000 1.142 68 P CA 0.587 63.687 63.100 -0.001 0.000 0.788 68 P CB 0.238 31.931 31.700 -0.011 0.000 0.767 69 L N -1.705 119.423 121.223 -0.159 0.000 2.046 69 L HA 0.018 4.359 4.340 0.001 0.000 0.208 69 L C 0.746 177.417 176.870 -0.332 0.000 1.077 69 L CA 1.354 55.989 54.840 -0.340 0.000 0.747 69 L CB -0.841 40.825 42.059 -0.655 0.000 0.896 69 L HN -0.225 nan 8.230 nan 0.000 0.432 70 F N -0.657 119.282 119.950 -0.018 0.000 2.379 70 F HA 0.482 5.010 4.527 0.001 0.000 0.332 70 F C 0.713 176.509 175.800 -0.007 0.000 1.096 70 F CA -0.333 57.657 58.000 -0.016 0.000 1.105 70 F CB 1.214 40.194 39.000 -0.034 0.000 1.189 70 F HN -0.219 nan 8.300 nan 0.000 0.515 71 T N 2.619 117.313 114.554 0.233 0.000 2.864 71 T HA 0.651 5.002 4.350 0.001 0.000 0.299 71 T C -1.595 173.179 174.700 0.123 0.000 1.166 71 T CA -0.563 61.621 62.100 0.140 0.000 1.007 71 T CB 1.175 70.117 68.868 0.123 0.000 1.219 71 T HN 0.356 nan 8.240 nan 0.000 0.506 72 L N 2.932 124.204 121.223 0.082 0.000 2.334 72 L HA 0.657 4.998 4.340 0.001 0.000 0.276 72 L C -0.691 176.244 176.870 0.108 0.000 1.014 72 L CA -0.382 54.497 54.840 0.065 0.000 0.815 72 L CB 1.846 43.909 42.059 0.007 0.000 1.268 72 L HN 0.629 nan 8.230 nan 0.000 0.428 73 D N 1.625 122.106 120.400 0.135 0.000 2.481 73 D HA 0.236 4.877 4.640 0.001 0.000 0.246 73 D C -0.042 176.335 176.300 0.129 0.000 1.109 73 D CA -0.225 53.883 54.000 0.181 0.000 0.845 73 D CB 1.320 42.312 40.800 0.321 0.000 1.160 73 D HN 0.615 nan 8.370 nan 0.000 0.534 74 E N 2.575 122.832 120.200 0.094 0.000 2.479 74 E HA -0.003 4.348 4.350 0.001 0.000 0.193 74 E C 1.777 178.414 176.600 0.061 0.000 1.049 74 E CA -0.143 56.295 56.400 0.064 0.000 0.870 74 E CB 0.440 30.165 29.700 0.041 0.000 0.944 74 E HN 0.506 nan 8.360 nan 0.000 0.492 75 R N 1.694 122.245 120.500 0.085 0.000 2.119 75 R HA -0.202 4.138 4.340 0.001 0.000 0.246 75 R C 1.355 177.682 176.300 0.046 0.000 1.146 75 R CA 1.663 57.804 56.100 0.069 0.000 0.962 75 R CB -0.397 29.964 30.300 0.102 0.000 0.863 75 R HN 0.168 nan 8.270 nan 0.000 0.442 76 E N 0.650 120.879 120.200 0.048 0.000 2.427 76 E HA -0.019 4.332 4.350 0.001 0.000 0.196 76 E C 1.902 178.494 176.600 -0.015 0.000 1.028 76 E CA 0.615 57.017 56.400 0.004 0.000 0.864 76 E CB 0.093 29.791 29.700 -0.003 0.000 0.813 76 E HN 0.471 nan 8.360 nan 0.000 0.514 77 L N 0.133 121.359 121.223 0.004 0.000 2.416 77 L HA 0.023 4.364 4.340 0.001 0.000 0.216 77 L C 1.948 178.815 176.870 -0.006 0.000 1.098 77 L CA 0.629 55.467 54.840 -0.004 0.000 0.840 77 L CB 0.081 42.145 42.059 0.009 0.000 0.981 77 L HN -0.057 nan 8.230 nan 0.000 0.462 78 K N -0.258 120.143 120.400 0.001 0.000 2.361 78 K HA 0.081 4.402 4.320 0.001 0.000 0.194 78 K C 0.821 177.416 176.600 -0.008 0.000 1.032 78 K CA -0.197 56.089 56.287 -0.001 0.000 1.048 78 K CB 0.438 32.943 32.500 0.007 0.000 0.842 78 K HN 0.066 nan 8.250 nan 0.000 0.526 79 R N 1.714 122.206 120.500 -0.014 0.000 2.491 79 R HA 0.043 4.384 4.340 0.001 0.000 0.283 79 R C 0.541 176.821 176.300 -0.033 0.000 1.072 79 R CA -0.069 56.018 56.100 -0.021 0.000 1.048 79 R CB 0.484 30.766 30.300 -0.030 0.000 0.983 79 R HN 0.119 nan 8.270 nan 0.000 0.450 80 N N 2.408 121.092 118.700 -0.027 0.000 2.109 80 N HA -0.093 4.648 4.740 0.001 0.000 0.188 80 N C 0.367 175.851 175.510 -0.043 0.000 1.034 80 N CA 1.229 54.261 53.050 -0.030 0.000 0.846 80 N CB -0.405 38.070 38.487 -0.019 0.000 1.010 80 N HN 0.603 nan 8.380 nan 0.000 0.425 81 A N 2.078 124.873 122.820 -0.043 0.000 2.327 81 A HA 0.403 4.724 4.320 0.001 0.000 0.255 81 A C -2.090 175.423 177.584 -0.119 0.000 1.099 81 A CA -0.851 51.153 52.037 -0.056 0.000 0.801 81 A CB -0.593 18.393 19.000 -0.023 0.000 1.062 81 A HN 0.031 nan 8.150 nan 0.000 0.496 82 P HA 0.201 nan 4.420 nan 0.000 0.269 82 P C -0.414 176.567 177.300 -0.531 0.000 1.215 82 P CA 0.106 62.994 63.100 -0.353 0.000 0.780 82 P CB 0.605 32.057 31.700 -0.412 0.000 0.898 83 S N 0.854 116.211 115.700 -0.572 0.000 2.608 83 S HA 0.561 5.032 4.470 0.001 0.000 0.291 83 S C -0.987 173.125 174.600 -0.814 0.000 1.146 83 S CA -0.188 57.712 58.200 -0.500 0.000 1.043 83 S CB 0.210 63.265 63.200 -0.241 0.000 1.037 83 S HN 0.257 nan 8.310 nan 0.000 0.520 84 Y N 0.163 120.358 120.300 -0.175 0.000 2.386 84 Y HA 0.237 4.788 4.550 0.001 0.000 0.334 84 Y C 1.502 177.343 175.900 -0.098 0.000 1.002 84 Y CA -0.904 57.083 58.100 -0.188 0.000 1.068 84 Y CB 1.331 39.611 38.460 -0.300 0.000 1.203 84 Y HN 0.595 nan 8.280 nan 0.000 0.443 85 T N 1.017 115.568 114.554 -0.005 0.000 2.737 85 T HA -0.288 4.063 4.350 0.001 0.000 0.269 85 T C 2.073 176.782 174.700 0.015 0.000 1.040 85 T CA 2.028 64.075 62.100 -0.088 0.000 1.142 85 T CB -0.179 68.561 68.868 -0.214 0.000 0.861 85 T HN 0.824 nan 8.240 nan 0.000 0.456 86 A N 0.965 123.874 122.820 0.147 0.000 1.940 86 A HA -0.178 4.142 4.320 0.001 0.000 0.219 86 A C 2.273 179.948 177.584 0.152 0.000 1.176 86 A CA 1.926 54.052 52.037 0.147 0.000 0.631 86 A CB -0.609 18.497 19.000 0.178 0.000 0.814 86 A HN 0.427 nan 8.150 nan 0.000 0.446 87 Q N -0.714 119.205 119.800 0.198 0.000 2.096 87 Q HA -0.052 4.289 4.340 0.001 0.000 0.197 87 Q C 2.028 178.115 176.000 0.146 0.000 0.964 87 Q CA 2.250 58.156 55.803 0.170 0.000 0.838 87 Q CB -0.817 28.034 28.738 0.190 0.000 0.906 87 Q HN 0.527 nan 8.270 nan 0.000 0.444 88 T N 0.936 115.572 114.554 0.137 0.000 2.720 88 T HA -0.099 4.252 4.350 0.001 0.000 0.268 88 T C 1.599 176.458 174.700 0.265 0.000 1.037 88 T CA 1.366 63.579 62.100 0.189 0.000 1.144 88 T CB -0.215 68.740 68.868 0.145 0.000 0.864 88 T HN 0.227 nan 8.240 nan 0.000 0.444 89 L N 0.583 121.899 121.223 0.156 0.000 2.156 89 L HA -0.003 4.338 4.340 0.001 0.000 0.208 89 L C 2.660 179.649 176.870 0.198 0.000 1.095 89 L CA 1.075 56.019 54.840 0.173 0.000 0.770 89 L CB -0.434 41.662 42.059 0.061 0.000 0.914 89 L HN 0.222 nan 8.230 nan 0.000 0.439 90 K N 0.760 121.249 120.400 0.148 0.000 2.057 90 K HA -0.205 4.116 4.320 0.001 0.000 0.207 90 K C 1.835 178.511 176.600 0.125 0.000 1.049 90 K CA 1.530 57.887 56.287 0.116 0.000 0.931 90 K CB 0.058 32.613 32.500 0.092 0.000 0.714 90 K HN 0.349 nan 8.250 nan 0.000 0.440 91 E N -0.454 119.833 120.200 0.145 0.000 2.051 91 E HA -0.205 4.145 4.350 0.001 0.000 0.192 91 E C 1.850 178.502 176.600 0.086 0.000 0.991 91 E CA 1.443 57.901 56.400 0.097 0.000 0.799 91 E CB -0.226 29.530 29.700 0.093 0.000 0.748 91 E HN 0.407 nan 8.360 nan 0.000 0.449 92 W N 1.318 122.648 121.300 0.050 0.000 2.335 92 W HA -0.198 4.463 4.660 0.001 0.000 0.311 92 W C 2.685 179.231 176.519 0.046 0.000 1.213 92 W CA 1.569 58.948 57.345 0.057 0.000 1.274 92 W CB -0.299 29.210 29.460 0.081 0.000 1.148 92 W HN 0.002 nan 8.180 nan 0.000 0.498 93 R N 0.754 121.411 120.500 0.262 0.000 2.103 93 R HA -0.242 4.099 4.340 0.001 0.000 0.242 93 R C 2.189 178.539 176.300 0.083 0.000 1.142 93 R CA 2.340 58.532 56.100 0.155 0.000 0.960 93 R CB -0.951 29.418 30.300 0.114 0.000 0.858 93 R HN 0.359 nan 8.270 nan 0.000 0.439 94 Q N 0.006 119.840 119.800 0.057 0.000 2.079 94 Q HA -0.185 4.156 4.340 0.001 0.000 0.200 94 Q C 1.530 177.521 176.000 -0.015 0.000 0.974 94 Q CA 1.964 57.777 55.803 0.018 0.000 0.840 94 Q CB 0.030 28.776 28.738 0.012 0.000 0.898 94 Q HN 0.583 nan 8.270 nan 0.000 0.430 95 E N -0.299 119.867 120.200 -0.057 0.000 2.107 95 E HA -0.150 4.201 4.350 0.001 0.000 0.191 95 E C 2.138 178.683 176.600 -0.092 0.000 0.982 95 E CA 0.700 57.026 56.400 -0.124 0.000 0.809 95 E CB 0.143 29.674 29.700 -0.281 0.000 0.756 95 E HN 0.335 nan 8.360 nan 0.000 0.459 96 Q N -0.181 119.599 119.800 -0.033 0.000 2.269 96 Q HA 0.118 4.459 4.340 0.001 0.000 0.201 96 Q C 0.929 176.950 176.000 0.035 0.000 0.946 96 Q CA 0.942 56.760 55.803 0.025 0.000 0.877 96 Q CB 0.859 29.677 28.738 0.133 0.000 0.963 96 Q HN 0.261 nan 8.270 nan 0.000 0.472 97 G N 0.992 109.812 108.800 0.034 0.000 2.612 97 G HA2 -0.130 3.830 3.960 0.001 0.000 0.686 97 G HA3 -0.130 3.830 3.960 0.001 0.000 0.686 97 G C -2.341 172.583 174.900 0.041 0.000 1.274 97 G CA -0.282 44.836 45.100 0.030 0.000 0.849 97 G HN -0.001 nan 8.290 nan 0.000 0.595 98 P HA 0.160 nan 4.420 nan 0.000 0.241 98 P C 0.177 177.497 177.300 0.034 0.000 1.191 98 P CA 1.011 64.129 63.100 0.031 0.000 0.771 98 P CB 0.315 32.028 31.700 0.023 0.000 0.929 99 D N -0.370 120.054 120.400 0.039 0.000 2.402 99 D HA 0.109 4.750 4.640 0.001 0.000 0.216 99 D C 0.110 176.444 176.300 0.056 0.000 1.128 99 D CA -0.003 54.023 54.000 0.043 0.000 0.833 99 D CB 0.859 41.681 40.800 0.037 0.000 0.971 99 D HN 0.033 nan 8.370 nan 0.000 0.503 100 V N 2.590 122.544 119.914 0.067 0.000 2.370 100 V HA 0.269 4.390 4.120 0.001 0.000 0.279 100 V C -2.240 173.907 176.094 0.088 0.000 1.029 100 V CA -1.785 60.565 62.300 0.085 0.000 0.870 100 V CB 1.759 33.647 31.823 0.109 0.000 0.984 100 V HN -0.165 nan 8.190 nan 0.000 0.451 101 P HA 0.324 nan 4.420 nan 0.000 0.271 101 P C -0.983 176.383 177.300 0.110 0.000 1.216 101 P CA -0.188 62.980 63.100 0.112 0.000 0.771 101 P CB 0.686 32.450 31.700 0.108 0.000 0.864 102 L N 2.953 124.242 121.223 0.109 0.000 2.386 102 L HA 0.765 5.106 4.340 0.001 0.000 0.271 102 L C -0.214 176.731 176.870 0.125 0.000 0.993 102 L CA -0.411 54.490 54.840 0.102 0.000 0.819 102 L CB 1.827 43.951 42.059 0.108 0.000 1.294 102 L HN 0.336 nan 8.230 nan 0.000 0.414 103 A N 2.570 125.453 122.820 0.105 0.000 2.393 103 A HA 0.767 5.087 4.320 0.001 0.000 0.306 103 A C -1.682 175.994 177.584 0.153 0.000 1.050 103 A CA -0.402 51.719 52.037 0.141 0.000 0.724 103 A CB 1.084 20.132 19.000 0.080 0.000 1.248 103 A HN 0.460 nan 8.150 nan 0.000 0.424 104 F N 2.673 122.658 119.950 0.059 0.000 2.444 104 F HA 0.713 5.241 4.527 0.001 0.000 0.342 104 F C -0.581 175.297 175.800 0.131 0.000 1.121 104 F CA -0.957 57.098 58.000 0.091 0.000 0.997 104 F CB 1.047 40.129 39.000 0.136 0.000 1.130 104 F HN 0.452 nan 8.300 nan 0.000 0.454 105 I N 7.617 127.978 120.570 -0.348 0.000 2.385 105 I HA 0.488 4.659 4.170 0.001 0.000 0.294 105 I C -0.280 175.811 176.117 -0.043 0.000 0.988 105 I CA -0.652 60.578 61.300 -0.116 0.000 1.265 105 I CB 1.318 39.277 38.000 -0.068 0.000 1.388 105 I HN 0.550 nan 8.210 nan 0.000 0.480 106 I N 1.419 122.050 120.570 0.101 0.000 3.102 106 I HA 0.836 5.007 4.170 0.001 0.000 0.310 106 I C -0.190 176.022 176.117 0.158 0.000 1.246 106 I CA -0.903 60.520 61.300 0.204 0.000 0.979 106 I CB 2.007 40.175 38.000 0.279 0.000 1.267 106 I HN 0.533 nan 8.210 nan 0.000 0.451 107 G N 1.057 109.955 108.800 0.163 0.000 2.477 107 G HA2 0.314 4.274 3.960 0.001 0.000 0.304 107 G HA3 0.314 4.274 3.960 0.001 0.000 0.304 107 G C 0.162 175.066 174.900 0.006 0.000 1.175 107 G CA -0.316 44.828 45.100 0.074 0.000 0.907 107 G HN 0.827 nan 8.290 nan 0.000 0.509 108 Q N 0.274 120.044 119.800 -0.051 0.000 2.173 108 Q HA -0.209 4.131 4.340 0.001 0.000 0.208 108 Q C 2.110 178.057 176.000 -0.089 0.000 0.989 108 Q CA 2.761 58.533 55.803 -0.051 0.000 0.872 108 Q CB -0.164 28.565 28.738 -0.016 0.000 0.909 108 Q HN 0.790 nan 8.270 nan 0.000 0.420 109 D N -1.501 118.712 120.400 -0.313 0.000 2.144 109 D HA -0.135 4.506 4.640 0.001 0.000 0.199 109 D C 1.479 177.816 176.300 0.060 0.000 0.984 109 D CA 1.554 55.411 54.000 -0.238 0.000 0.834 109 D CB -0.242 40.294 40.800 -0.440 0.000 0.955 109 D HN 0.237 nan 8.370 nan 0.000 0.465 110 S N 0.363 116.128 115.700 0.108 0.000 2.395 110 S HA -0.037 4.433 4.470 0.001 0.000 0.225 110 S C 1.909 176.649 174.600 0.232 0.000 1.027 110 S CA 0.270 58.633 58.200 0.271 0.000 0.965 110 S CB -0.260 63.174 63.200 0.390 0.000 0.812 110 S HN 0.224 nan 8.310 nan 0.000 0.482 111 L N 2.288 123.583 121.223 0.119 0.000 2.042 111 L HA -0.043 4.298 4.340 0.001 0.000 0.210 111 L C 1.847 178.773 176.870 0.092 0.000 1.076 111 L CA 1.649 56.519 54.840 0.050 0.000 0.749 111 L CB -0.620 41.451 42.059 0.019 0.000 0.893 111 L HN 0.273 nan 8.230 nan 0.000 0.432 112 L N -0.679 120.613 121.223 0.115 0.000 2.127 112 L HA -0.185 4.156 4.340 0.001 0.000 0.211 112 L C 2.274 179.191 176.870 0.078 0.000 1.089 112 L CA 1.756 56.669 54.840 0.120 0.000 0.757 112 L CB -1.179 40.978 42.059 0.164 0.000 0.899 112 L HN 0.587 nan 8.230 nan 0.000 0.434 113 T N -4.618 110.001 114.554 0.109 0.000 3.086 113 T HA -0.037 4.314 4.350 0.001 0.000 0.250 113 T C 1.535 176.213 174.700 -0.038 0.000 1.074 113 T CA -0.238 61.922 62.100 0.101 0.000 0.988 113 T CB -0.286 68.740 68.868 0.264 0.000 0.988 113 T HN 0.122 nan 8.240 nan 0.000 0.530 114 F N 3.662 123.344 119.950 -0.447 0.000 2.120 114 F HA 0.071 4.598 4.527 0.001 0.000 0.300 114 F C -1.149 173.970 175.800 -1.136 0.000 1.095 114 F CA 0.751 58.095 58.000 -1.094 0.000 1.249 114 F CB -0.925 37.564 39.000 -0.853 0.000 0.995 114 F HN 0.228 nan 8.300 nan 0.000 0.480 115 P HA -0.089 nan 4.420 nan 0.000 0.231 115 P C 1.096 177.689 177.300 -1.179 0.000 1.158 115 P CA 1.798 63.779 63.100 -1.865 0.000 0.763 115 P CB -0.461 29.989 31.700 -2.083 0.000 0.805 116 T N -7.005 107.199 114.554 -0.584 0.000 3.086 116 T HA 0.060 4.411 4.350 0.001 0.000 0.250 116 T C 0.251 174.952 174.700 0.001 0.000 1.074 116 T CA -0.459 61.510 62.100 -0.217 0.000 0.988 116 T CB -0.435 68.393 68.868 -0.066 0.000 0.988 116 T HN -0.157 nan 8.240 nan 0.000 0.530 117 W N 2.030 123.072 121.300 -0.431 0.000 2.184 117 W HA 0.433 5.094 4.660 0.001 0.000 0.338 117 W C 0.445 176.874 176.519 -0.151 0.000 1.257 117 W CA -2.463 54.698 57.345 -0.307 0.000 1.243 117 W CB -0.213 28.937 29.460 -0.516 0.000 1.122 117 W HN 0.172 nan 8.180 nan 0.000 0.585 118 Y N 2.847 123.173 120.300 0.044 0.000 2.804 118 Y HA -0.100 4.450 4.550 0.001 0.000 0.338 118 Y C 1.119 176.977 175.900 -0.069 0.000 1.252 118 Y CA 0.610 58.671 58.100 -0.064 0.000 1.576 118 Y CB -0.107 38.251 38.460 -0.169 0.000 1.223 118 Y HN 0.699 nan 8.280 nan 0.000 0.536 119 E N 4.170 124.041 120.200 -0.549 0.000 2.269 119 E HA -0.394 3.957 4.350 0.001 0.000 0.223 119 E C 0.377 176.806 176.600 -0.285 0.000 1.244 119 E CA 0.728 56.824 56.400 -0.508 0.000 0.713 119 E CB -1.447 27.799 29.700 -0.757 0.000 1.178 119 E HN 0.939 nan 8.360 nan 0.000 0.370 120 Y N -1.144 118.959 120.300 -0.328 0.000 2.256 120 Y HA -0.168 4.382 4.550 0.001 0.000 0.288 120 Y C 1.729 177.494 175.900 -0.225 0.000 1.155 120 Y CA 1.665 59.498 58.100 -0.445 0.000 1.203 120 Y CB -0.198 37.771 38.460 -0.818 0.000 0.980 120 Y HN 0.115 nan 8.280 nan 0.000 0.530 121 E N 0.308 119.887 120.200 -1.034 0.000 2.265 121 E HA -0.142 4.209 4.350 0.001 0.000 0.196 121 E C 2.069 178.533 176.600 -0.227 0.000 0.996 121 E CA 1.596 57.587 56.400 -0.682 0.000 0.832 121 E CB -0.130 29.157 29.700 -0.688 0.000 0.756 121 E HN 0.765 nan 8.360 nan 0.000 0.491 122 T N -1.626 112.817 114.554 -0.185 0.000 3.067 122 T HA 0.052 4.402 4.350 0.001 0.000 0.261 122 T C 1.837 176.535 174.700 -0.003 0.000 1.110 122 T CA 0.052 62.104 62.100 -0.080 0.000 1.113 122 T CB -0.145 68.671 68.868 -0.085 0.000 0.917 122 T HN 0.046 nan 8.240 nan 0.000 0.499 123 I N 0.945 121.545 120.570 0.049 0.000 2.163 123 I HA -0.096 4.074 4.170 0.001 0.000 0.243 123 I C 2.055 178.234 176.117 0.104 0.000 1.085 123 I CA 0.982 62.359 61.300 0.128 0.000 1.347 123 I CB -0.283 37.901 38.000 0.306 0.000 1.044 123 I HN 0.224 nan 8.210 nan 0.000 0.408 124 L N 0.184 121.465 121.223 0.097 0.000 2.551 124 L HA -0.134 4.206 4.340 0.001 0.000 0.228 124 L C 1.675 178.533 176.870 -0.019 0.000 1.153 124 L CA 1.506 56.352 54.840 0.009 0.000 0.851 124 L CB -1.319 40.684 42.059 -0.093 0.000 0.959 124 L HN 0.304 nan 8.230 nan 0.000 0.451 125 D N -0.539 119.860 120.400 -0.002 0.000 2.249 125 D HA -0.072 4.568 4.640 0.001 0.000 0.205 125 D C 1.579 177.870 176.300 -0.015 0.000 0.962 125 D CA 0.640 54.635 54.000 -0.007 0.000 0.860 125 D CB 0.312 41.111 40.800 -0.002 0.000 0.955 125 D HN 0.336 nan 8.370 nan 0.000 0.505 126 N N -0.188 118.511 118.700 -0.001 0.000 2.368 126 N HA 0.196 4.937 4.740 0.001 0.000 0.178 126 N C 0.340 175.845 175.510 -0.008 0.000 1.076 126 N CA 0.196 53.253 53.050 0.012 0.000 0.889 126 N CB 1.678 40.196 38.487 0.052 0.000 1.040 126 N HN 0.027 nan 8.380 nan 0.000 0.463 127 A N -0.432 122.365 122.820 -0.038 0.000 2.581 127 A HA 0.533 4.853 4.320 0.001 0.000 0.290 127 A C -1.337 176.178 177.584 -0.115 0.000 1.119 127 A CA -0.654 51.344 52.037 -0.065 0.000 0.670 127 A CB 1.001 20.044 19.000 0.072 0.000 1.280 127 A HN 0.073 nan 8.150 nan 0.000 0.425 128 H N -0.697 118.401 119.070 0.048 0.000 2.495 128 H HA 0.608 5.165 4.556 0.001 0.000 0.350 128 H C -1.211 174.141 175.328 0.040 0.000 1.202 128 H CA -0.278 55.780 56.048 0.017 0.000 1.322 128 H CB 1.676 31.432 29.762 -0.010 0.000 1.544 128 H HN 0.400 nan 8.280 nan 0.000 0.565 129 L N 2.557 123.857 121.223 0.129 0.000 2.325 129 L HA 0.374 4.715 4.340 0.001 0.000 0.281 129 L C -0.710 176.185 176.870 0.041 0.000 1.004 129 L CA -0.178 54.693 54.840 0.052 0.000 0.823 129 L CB 0.584 42.561 42.059 -0.137 0.000 1.236 129 L HN 0.426 nan 8.230 nan 0.000 0.415 130 I N 5.545 126.148 120.570 0.055 0.000 2.362 130 I HA 0.410 4.580 4.170 0.001 0.000 0.289 130 I C -0.739 175.375 176.117 -0.004 0.000 0.994 130 I CA -0.840 60.488 61.300 0.045 0.000 1.158 130 I CB 1.795 39.828 38.000 0.056 0.000 1.315 130 I HN 0.195 nan 8.210 nan 0.000 0.451 131 V N 5.562 125.445 119.914 -0.052 0.000 2.398 131 V HA 0.298 4.419 4.120 0.001 0.000 0.286 131 V C -0.043 175.998 176.094 -0.089 0.000 1.026 131 V CA -0.589 61.674 62.300 -0.061 0.000 0.868 131 V CB 1.478 33.254 31.823 -0.079 0.000 0.982 131 V HN 0.786 nan 8.190 nan 0.000 0.443 132 C N 5.281 124.549 119.300 -0.053 0.000 2.388 132 C HA 0.487 4.947 4.460 0.001 0.000 0.362 132 C C 0.992 175.937 174.990 -0.074 0.000 1.266 132 C CA -0.977 57.994 59.018 -0.077 0.000 2.028 132 C CB 0.247 27.963 27.740 -0.040 0.000 2.440 132 C HN 0.847 nan 8.230 nan 0.000 0.547 133 R N 1.645 122.057 120.500 -0.146 0.000 2.734 133 R HA 0.389 4.729 4.340 0.001 0.000 0.266 133 R C -0.001 176.309 176.300 0.017 0.000 1.044 133 R CA 0.164 56.202 56.100 -0.104 0.000 1.128 133 R CB 0.446 30.543 30.300 -0.339 0.000 1.010 133 R HN 0.637 nan 8.270 nan 0.000 0.461 134 R N 2.632 123.246 120.500 0.190 0.000 2.515 134 R HA 0.274 4.615 4.340 0.001 0.000 0.291 134 R C -2.554 174.056 176.300 0.516 0.000 1.046 134 R CA -1.884 54.385 56.100 0.281 0.000 0.914 134 R CB 1.733 32.013 30.300 -0.032 0.000 1.191 134 R HN 0.413 nan 8.270 nan 0.000 0.435 135 P HA 0.007 nan 4.420 nan 0.000 0.266 135 P C 0.435 177.900 177.300 0.275 0.000 1.195 135 P CA 1.246 64.529 63.100 0.306 0.000 0.768 135 P CB 1.015 32.780 31.700 0.109 0.000 0.838 136 G N 1.434 110.305 108.800 0.118 0.000 2.267 136 G HA2 -0.265 3.696 3.960 0.001 0.000 0.257 136 G HA3 -0.265 3.696 3.960 0.001 0.000 0.257 136 G C -0.181 174.687 174.900 -0.053 0.000 0.998 136 G CA -0.098 45.002 45.100 0.001 0.000 0.620 136 G HN 0.493 nan 8.290 nan 0.000 0.529 137 Y N 1.646 121.997 120.300 0.084 0.000 2.301 137 Y HA 0.522 5.073 4.550 0.001 0.000 0.328 137 Y C -1.462 174.484 175.900 0.078 0.000 1.242 137 Y CA -1.949 56.202 58.100 0.085 0.000 1.323 137 Y CB 0.325 38.849 38.460 0.106 0.000 1.266 137 Y HN -0.004 nan 8.280 nan 0.000 0.527 138 P HA 0.113 nan 4.420 nan 0.000 0.269 138 P C 0.189 177.587 177.300 0.163 0.000 1.209 138 P CA 0.038 63.221 63.100 0.139 0.000 0.776 138 P CB 0.708 32.479 31.700 0.118 0.000 0.876 139 L N 0.340 121.638 121.223 0.125 0.000 2.477 139 L HA 0.133 4.473 4.340 0.001 0.000 0.220 139 L C 0.828 177.759 176.870 0.102 0.000 1.106 139 L CA 0.701 55.609 54.840 0.113 0.000 0.851 139 L CB -0.143 41.973 42.059 0.095 0.000 0.994 139 L HN 0.420 nan 8.230 nan 0.000 0.462 140 E N 0.499 120.760 120.200 0.102 0.000 2.202 140 E HA 0.328 4.678 4.350 0.001 0.000 0.272 140 E C -0.356 176.318 176.600 0.123 0.000 0.951 140 E CA -0.930 55.532 56.400 0.104 0.000 0.813 140 E CB 1.655 31.407 29.700 0.086 0.000 1.151 140 E HN -0.079 nan 8.360 nan 0.000 0.398 141 M N 1.466 121.155 119.600 0.148 0.000 2.252 141 M HA -0.018 4.462 4.480 0.001 0.000 0.329 141 M C 1.157 177.547 176.300 0.151 0.000 1.101 141 M CA 0.380 55.787 55.300 0.177 0.000 1.117 141 M CB -0.017 32.735 32.600 0.253 0.000 1.563 141 M HN 0.828 nan 8.290 nan 0.000 0.445 142 A N 3.534 126.444 122.820 0.151 0.000 1.858 142 A HA -0.129 4.191 4.320 0.001 0.000 0.216 142 A C 0.904 178.554 177.584 0.111 0.000 1.190 142 A CA 1.319 53.430 52.037 0.122 0.000 0.617 142 A CB -0.188 18.882 19.000 0.118 0.000 0.827 142 A HN 0.817 nan 8.150 nan 0.000 0.443 143 Q N -0.951 118.935 119.800 0.144 0.000 2.241 143 Q HA 0.291 4.631 4.340 0.001 0.000 0.254 143 Q C -2.020 173.993 176.000 0.021 0.000 0.917 143 Q CA -2.208 53.629 55.803 0.058 0.000 0.919 143 Q CB 1.244 29.979 28.738 -0.005 0.000 1.237 143 Q HN 0.100 nan 8.270 nan 0.000 0.434 144 P HA -0.306 nan 4.420 nan 0.000 0.217 144 P C 1.070 178.354 177.300 -0.026 0.000 1.151 144 P CA 1.664 64.763 63.100 -0.001 0.000 0.849 144 P CB 0.196 31.889 31.700 -0.011 0.000 0.787 145 Q N -1.662 118.047 119.800 -0.152 0.000 2.124 145 Q HA -0.197 4.144 4.340 0.001 0.000 0.202 145 Q C 1.660 177.614 176.000 -0.078 0.000 0.977 145 Q CA 1.546 57.233 55.803 -0.193 0.000 0.850 145 Q CB -1.293 27.205 28.738 -0.400 0.000 0.901 145 Q HN 0.351 nan 8.270 nan 0.000 0.429 146 Y N 0.322 120.708 120.300 0.143 0.000 2.475 146 Y HA -0.065 4.485 4.550 0.001 0.000 0.289 146 Y C 2.484 178.579 175.900 0.324 0.000 1.121 146 Y CA 0.442 58.669 58.100 0.212 0.000 1.257 146 Y CB 0.252 38.746 38.460 0.058 0.000 1.026 146 Y HN 0.189 nan 8.280 nan 0.000 0.555 147 Q N 0.453 120.434 119.800 0.302 0.000 2.172 147 Q HA -0.160 4.181 4.340 0.001 0.000 0.200 147 Q C 2.020 178.136 176.000 0.193 0.000 0.964 147 Q CA 1.329 57.267 55.803 0.226 0.000 0.855 147 Q CB -0.136 28.685 28.738 0.138 0.000 0.918 147 Q HN 0.241 nan 8.270 nan 0.000 0.444 148 Q N -1.014 118.896 119.800 0.184 0.000 2.046 148 Q HA -0.123 4.218 4.340 0.001 0.000 0.200 148 Q C 1.668 177.782 176.000 0.190 0.000 0.975 148 Q CA 1.555 57.441 55.803 0.138 0.000 0.836 148 Q CB -0.711 28.093 28.738 0.111 0.000 0.896 148 Q HN 0.607 nan 8.270 nan 0.000 0.428 149 W N 0.866 122.259 121.300 0.155 0.000 2.358 149 W HA -0.231 4.430 4.660 0.001 0.000 0.303 149 W C 1.819 178.506 176.519 0.281 0.000 1.208 149 W CA 1.392 58.894 57.345 0.262 0.000 1.274 149 W CB -0.513 29.187 29.460 0.400 0.000 1.138 149 W HN 0.212 nan 8.180 nan 0.000 0.515 150 L N 1.579 122.909 121.223 0.178 0.000 1.976 150 L HA -0.188 4.153 4.340 0.001 0.000 0.209 150 L C 2.274 179.024 176.870 -0.200 0.000 1.071 150 L CA 2.622 57.362 54.840 -0.167 0.000 0.746 150 L CB -1.409 40.703 42.059 0.089 0.000 0.890 150 L HN 0.114 nan 8.230 nan 0.000 0.432 151 E N -0.571 119.582 120.200 -0.079 0.000 2.160 151 E HA -0.233 4.117 4.350 0.001 0.000 0.195 151 E C 1.609 178.103 176.600 -0.177 0.000 0.991 151 E CA 1.269 57.610 56.400 -0.099 0.000 0.810 151 E CB -0.148 29.533 29.700 -0.032 0.000 0.742 151 E HN 0.569 nan 8.360 nan 0.000 0.466 152 D N -0.654 119.595 120.400 -0.252 0.000 2.312 152 D HA -0.087 4.554 4.640 0.001 0.000 0.211 152 D C 1.222 177.154 176.300 -0.613 0.000 0.964 152 D CA 0.959 54.716 54.000 -0.405 0.000 0.877 152 D CB 0.092 40.604 40.800 -0.481 0.000 0.924 152 D HN 0.364 nan 8.370 nan 0.000 0.515 153 H N -1.010 117.869 119.070 -0.319 0.000 2.986 153 H HA 0.160 4.716 4.556 0.001 0.000 0.267 153 H C 0.448 175.621 175.328 -0.257 0.000 1.072 153 H CA -0.473 55.389 56.048 -0.310 0.000 1.202 153 H CB 0.857 30.320 29.762 -0.499 0.000 1.535 153 H HN 0.062 nan 8.280 nan 0.000 0.522 154 L N 2.301 123.410 121.223 -0.189 0.000 2.455 154 L HA 0.116 4.457 4.340 0.001 0.000 0.272 154 L C 0.579 177.306 176.870 -0.239 0.000 1.174 154 L CA 0.806 55.518 54.840 -0.213 0.000 0.869 154 L CB 0.906 42.814 42.059 -0.251 0.000 1.130 154 L HN -0.000 nan 8.230 nan 0.000 0.474 155 T N 3.301 117.739 114.554 -0.194 0.000 2.893 155 T HA 0.396 4.746 4.350 0.001 0.000 0.291 155 T C 0.277 174.913 174.700 -0.107 0.000 1.028 155 T CA -0.467 61.534 62.100 -0.165 0.000 0.995 155 T CB 0.562 69.390 68.868 -0.067 0.000 1.051 155 T HN 0.655 nan 8.240 nan 0.000 0.470 156 H N 2.995 122.127 119.070 0.104 0.000 2.652 156 H HA 0.316 4.873 4.556 0.001 0.000 0.274 156 H C 0.187 175.588 175.328 0.120 0.000 1.021 156 H CA -0.179 55.963 56.048 0.156 0.000 1.187 156 H CB 0.463 30.273 29.762 0.079 0.000 1.505 156 H HN 0.353 nan 8.280 nan 0.000 0.530 157 N N 2.265 121.021 118.700 0.093 0.000 2.626 157 N HA 0.098 4.839 4.740 0.001 0.000 0.249 157 N C -1.941 173.439 175.510 -0.217 0.000 1.021 157 N CA -1.996 51.035 53.050 -0.032 0.000 0.886 157 N CB 1.771 40.248 38.487 -0.017 0.000 1.149 157 N HN -0.017 nan 8.380 nan 0.000 0.517 158 P HA -0.161 nan 4.420 nan 0.000 0.223 158 P C 0.876 178.014 177.300 -0.271 0.000 1.144 158 P CA 0.869 63.551 63.100 -0.697 0.000 0.783 158 P CB 0.548 31.653 31.700 -0.990 0.000 0.771 159 E N 0.602 120.717 120.200 -0.142 0.000 2.153 159 E HA -0.209 4.142 4.350 0.001 0.000 0.194 159 E C 1.243 177.835 176.600 -0.014 0.000 0.988 159 E CA 1.073 57.457 56.400 -0.026 0.000 0.811 159 E CB -0.377 29.288 29.700 -0.059 0.000 0.746 159 E HN 0.082 nan 8.360 nan 0.000 0.466 160 D N 0.714 121.053 120.400 -0.102 0.000 2.190 160 D HA -0.194 4.447 4.640 0.001 0.000 0.200 160 D C 1.972 178.149 176.300 -0.206 0.000 0.992 160 D CA 0.887 54.820 54.000 -0.112 0.000 0.854 160 D CB -0.227 40.500 40.800 -0.122 0.000 0.936 160 D HN 0.328 nan 8.370 nan 0.000 0.462 161 L N 0.028 121.028 121.223 -0.371 0.000 2.191 161 L HA -0.148 4.192 4.340 0.001 0.000 0.212 161 L C 2.057 178.690 176.870 -0.394 0.000 1.103 161 L CA 1.020 55.458 54.840 -0.671 0.000 0.769 161 L CB -0.374 41.299 42.059 -0.643 0.000 0.908 161 L HN 0.236 nan 8.230 nan 0.000 0.438 162 H N -0.998 117.994 119.070 -0.130 0.000 2.563 162 H HA 0.165 4.722 4.556 0.001 0.000 0.264 162 H C 1.924 177.248 175.328 -0.007 0.000 0.957 162 H CA 0.537 56.558 56.048 -0.045 0.000 1.173 162 H CB 0.739 30.465 29.762 -0.058 0.000 1.420 162 H HN 0.350 nan 8.280 nan 0.000 0.551 163 L N 0.271 121.550 121.223 0.093 0.000 2.590 163 L HA 0.146 4.487 4.340 0.001 0.000 0.227 163 L C 0.118 177.035 176.870 0.078 0.000 1.099 163 L CA 0.415 55.297 54.840 0.071 0.000 0.872 163 L CB 0.408 42.491 42.059 0.040 0.000 1.088 163 L HN 0.080 nan 8.230 nan 0.000 0.479 164 Q N -0.321 119.553 119.800 0.123 0.000 2.423 164 Q HA 0.272 4.612 4.340 0.001 0.000 0.278 164 Q C -1.891 174.238 176.000 0.216 0.000 1.097 164 Q CA -1.747 54.147 55.803 0.150 0.000 0.809 164 Q CB 2.741 31.593 28.738 0.190 0.000 1.391 164 Q HN -0.259 nan 8.270 nan 0.000 0.428 165 P HA -0.001 nan 4.420 nan 0.000 0.224 165 P C -0.321 176.814 177.300 -0.276 0.000 1.157 165 P CA 0.884 63.988 63.100 0.006 0.000 0.799 165 P CB 0.632 32.331 31.700 -0.001 0.000 0.809 166 A N -2.538 119.990 122.820 -0.487 0.000 2.536 166 A HA 0.612 4.932 4.320 0.001 0.000 0.293 166 A C 0.495 177.776 177.584 -0.506 0.000 1.119 166 A CA 0.040 51.524 52.037 -0.922 0.000 0.654 166 A CB 0.534 19.321 19.000 -0.355 0.000 1.291 166 A HN 0.143 nan 8.150 nan 0.000 0.439 167 G N -0.927 107.718 108.800 -0.259 0.000 2.259 167 G HA2 -0.128 3.833 3.960 0.001 0.000 0.217 167 G HA3 -0.128 3.833 3.960 0.001 0.000 0.217 167 G C 0.143 175.131 174.900 0.147 0.000 1.001 167 G CA 0.503 45.613 45.100 0.017 0.000 0.627 167 G HN 0.763 nan 8.290 nan 0.000 0.501 168 K N 0.434 121.052 120.400 0.363 0.000 2.118 168 K HA 0.765 5.086 4.320 0.001 0.000 0.254 168 K C -0.104 176.546 176.600 0.083 0.000 0.961 168 K CA -0.655 55.734 56.287 0.170 0.000 0.876 168 K CB 1.904 34.443 32.500 0.065 0.000 1.077 168 K HN 0.312 nan 8.250 nan 0.000 0.440 169 I N 2.035 122.590 120.570 -0.025 0.000 2.406 169 I HA 0.223 4.394 4.170 0.001 0.000 0.290 169 I C -1.070 175.046 176.117 -0.002 0.000 0.999 169 I CA -1.054 60.201 61.300 -0.075 0.000 1.124 169 I CB 1.167 39.034 38.000 -0.223 0.000 1.289 169 I HN 0.439 nan 8.210 nan 0.000 0.441 170 Y N 7.173 127.405 120.300 -0.114 0.000 2.338 170 Y HA 0.512 5.063 4.550 0.001 0.000 0.333 170 Y C -1.134 174.726 175.900 -0.067 0.000 0.968 170 Y CA -1.039 57.003 58.100 -0.096 0.000 1.123 170 Y CB 1.357 39.757 38.460 -0.099 0.000 1.165 170 Y HN 0.354 nan 8.280 nan 0.000 0.452 171 L N 7.133 127.987 121.223 -0.616 0.000 2.302 171 L HA 0.561 4.902 4.340 0.001 0.000 0.285 171 L C 0.553 176.924 176.870 -0.832 0.000 1.090 171 L CA -0.702 53.835 54.840 -0.505 0.000 0.866 171 L CB 0.099 42.005 42.059 -0.254 0.000 1.244 171 L HN 0.799 nan 8.230 nan 0.000 0.435 172 A N 3.393 125.805 122.820 -0.680 0.000 2.425 172 A HA 0.172 4.492 4.320 0.001 0.000 0.242 172 A C 0.515 177.923 177.584 -0.293 0.000 1.077 172 A CA -0.260 51.504 52.037 -0.455 0.000 0.781 172 A CB 0.160 19.094 19.000 -0.110 0.000 1.020 172 A HN 0.737 nan 8.150 nan 0.000 0.494 173 E N 1.665 121.750 120.200 -0.192 0.000 2.028 173 E HA 0.164 4.515 4.350 0.001 0.000 0.275 173 E C -0.097 176.343 176.600 -0.267 0.000 1.171 173 E CA -0.148 56.122 56.400 -0.217 0.000 1.186 173 E CB -0.120 29.510 29.700 -0.116 0.000 1.256 173 E HN 0.734 nan 8.360 nan 0.000 0.474 174 T N -0.962 113.387 114.554 -0.341 0.000 2.918 174 T HA 0.380 4.731 4.350 0.001 0.000 0.283 174 T C -2.186 172.196 174.700 -0.530 0.000 1.001 174 T CA -2.244 59.670 62.100 -0.311 0.000 1.041 174 T CB 1.394 70.148 68.868 -0.191 0.000 1.028 174 T HN 0.005 nan 8.240 nan 0.000 0.511 175 P HA 0.052 nan 4.420 nan 0.000 0.269 175 P C -0.480 176.571 177.300 -0.416 0.000 1.209 175 P CA -0.413 62.467 63.100 -0.366 0.000 0.776 175 P CB 0.589 32.209 31.700 -0.133 0.000 0.876 176 W N 2.248 123.330 121.300 -0.363 0.000 2.381 176 W HA 0.387 5.047 4.660 0.001 0.000 0.329 176 W C -0.488 175.677 176.519 -0.590 0.000 1.157 176 W CA 0.258 57.444 57.345 -0.266 0.000 1.240 176 W CB 0.801 30.168 29.460 -0.155 0.000 1.199 176 W HN 0.253 nan 8.180 nan 0.000 0.579 177 F N 1.460 121.581 119.950 0.285 0.000 2.607 177 F HA 0.143 4.671 4.527 0.001 0.000 0.322 177 F C 0.336 176.225 175.800 0.149 0.000 1.176 177 F CA -0.966 57.144 58.000 0.183 0.000 0.977 177 F CB 0.936 40.024 39.000 0.147 0.000 1.242 177 F HN 0.127 nan 8.300 nan 0.000 0.465 178 N N 4.793 123.650 118.700 0.260 0.000 3.178 178 N HA 0.351 5.092 4.740 0.001 0.000 0.300 178 N C -0.868 174.712 175.510 0.116 0.000 1.242 178 N CA 0.336 53.484 53.050 0.164 0.000 1.192 178 N CB -0.015 38.531 38.487 0.098 0.000 1.463 178 N HN 0.483 nan 8.380 nan 0.000 0.539 179 I N -0.104 120.520 120.570 0.090 0.000 2.619 179 I HA 0.333 4.503 4.170 0.001 0.000 0.292 179 I C -0.356 175.618 176.117 -0.238 0.000 1.100 179 I CA -0.755 60.476 61.300 -0.115 0.000 1.043 179 I CB 2.110 39.990 38.000 -0.199 0.000 1.239 179 I HN 0.068 nan 8.210 nan 0.000 0.420 180 S N 3.137 118.648 115.700 -0.314 0.000 2.556 180 S HA 0.677 5.147 4.470 0.001 0.000 0.271 180 S C 0.317 174.811 174.600 -0.178 0.000 1.135 180 S CA -0.212 57.888 58.200 -0.167 0.000 0.858 180 S CB 1.933 65.135 63.200 0.003 0.000 1.114 180 S HN 0.748 nan 8.310 nan 0.000 0.468 181 A N 1.848 124.718 122.820 0.083 0.000 1.933 181 A HA 0.038 4.359 4.320 0.001 0.000 0.218 181 A C 2.018 179.569 177.584 -0.055 0.000 1.175 181 A CA 2.275 54.365 52.037 0.089 0.000 0.628 181 A CB -1.732 17.376 19.000 0.179 0.000 0.814 181 A HN 0.914 nan 8.150 nan 0.000 0.444 182 T N 0.346 114.883 114.554 -0.029 0.000 2.720 182 T HA -0.117 4.234 4.350 0.001 0.000 0.268 182 T C 1.746 176.408 174.700 -0.063 0.000 1.037 182 T CA 1.615 63.685 62.100 -0.049 0.000 1.144 182 T CB -0.402 68.459 68.868 -0.013 0.000 0.864 182 T HN 0.455 nan 8.240 nan 0.000 0.444 183 I N 0.263 120.797 120.570 -0.060 0.000 2.315 183 I HA -0.079 4.092 4.170 0.001 0.000 0.248 183 I C 2.207 178.281 176.117 -0.073 0.000 1.117 183 I CA 1.009 62.275 61.300 -0.056 0.000 1.404 183 I CB -0.317 37.653 38.000 -0.050 0.000 1.071 183 I HN 0.219 nan 8.210 nan 0.000 0.419 184 I N 0.511 121.018 120.570 -0.104 0.000 2.142 184 I HA -0.301 3.870 4.170 0.001 0.000 0.240 184 I C 2.752 178.797 176.117 -0.121 0.000 1.078 184 I CA 1.460 62.697 61.300 -0.104 0.000 1.343 184 I CB -0.383 37.549 38.000 -0.113 0.000 1.046 184 I HN 0.164 nan 8.210 nan 0.000 0.405 185 R N 0.543 120.917 120.500 -0.209 0.000 2.091 185 R HA -0.211 4.130 4.340 0.001 0.000 0.238 185 R C 2.171 178.426 176.300 -0.074 0.000 1.136 185 R CA 1.632 57.592 56.100 -0.232 0.000 0.959 185 R CB -0.408 29.702 30.300 -0.317 0.000 0.856 185 R HN 0.492 nan 8.270 nan 0.000 0.437 186 E N 0.296 120.461 120.200 -0.058 0.000 2.031 186 E HA -0.187 4.163 4.350 0.001 0.000 0.193 186 E C 2.189 178.783 176.600 -0.010 0.000 0.994 186 E CA 1.174 57.560 56.400 -0.023 0.000 0.800 186 E CB -0.043 29.643 29.700 -0.022 0.000 0.752 186 E HN 0.278 nan 8.360 nan 0.000 0.447 187 R N 0.508 120.998 120.500 -0.016 0.000 2.094 187 R HA -0.167 4.174 4.340 0.001 0.000 0.239 187 R C 2.567 178.874 176.300 0.012 0.000 1.137 187 R CA 1.309 57.407 56.100 -0.003 0.000 0.943 187 R CB -0.553 29.743 30.300 -0.007 0.000 0.850 187 R HN 0.185 nan 8.270 nan 0.000 0.433 188 L N 0.614 121.848 121.223 0.019 0.000 2.042 188 L HA -0.261 4.080 4.340 0.001 0.000 0.210 188 L C 2.880 179.779 176.870 0.048 0.000 1.076 188 L CA 1.548 56.417 54.840 0.048 0.000 0.749 188 L CB -0.538 41.578 42.059 0.095 0.000 0.893 188 L HN 0.346 nan 8.230 nan 0.000 0.432 189 Q N 0.224 120.050 119.800 0.045 0.000 2.124 189 Q HA -0.193 4.148 4.340 0.001 0.000 0.202 189 Q C 1.454 177.469 176.000 0.025 0.000 0.977 189 Q CA 1.482 57.309 55.803 0.040 0.000 0.850 189 Q CB 0.107 28.866 28.738 0.035 0.000 0.901 189 Q HN 0.443 nan 8.270 nan 0.000 0.429 190 N N -0.459 118.252 118.700 0.018 0.000 2.449 190 N HA 0.062 4.802 4.740 0.001 0.000 0.191 190 N C 0.342 175.861 175.510 0.015 0.000 1.161 190 N CA 0.935 53.994 53.050 0.014 0.000 0.863 190 N CB 0.671 39.164 38.487 0.009 0.000 0.980 190 N HN 0.470 nan 8.380 nan 0.000 0.458 191 G N 0.870 109.681 108.800 0.019 0.000 2.179 191 G HA2 -0.293 3.668 3.960 0.001 0.000 0.257 191 G HA3 -0.293 3.668 3.960 0.001 0.000 0.257 191 G C -0.203 174.708 174.900 0.018 0.000 1.010 191 G CA 0.146 45.258 45.100 0.019 0.000 0.736 191 G HN 0.439 nan 8.290 nan 0.000 0.513 192 E N 0.256 120.467 120.200 0.018 0.000 2.283 192 E HA 0.519 4.869 4.350 0.001 0.000 0.271 192 E C 0.549 177.162 176.600 0.021 0.000 1.031 192 E CA -0.125 56.285 56.400 0.017 0.000 0.868 192 E CB 1.231 30.939 29.700 0.013 0.000 1.094 192 E HN 0.169 nan 8.360 nan 0.000 0.401 193 S N 0.637 116.351 115.700 0.023 0.000 2.560 193 S HA -0.013 4.458 4.470 0.001 0.000 0.284 193 S C 0.144 174.761 174.600 0.027 0.000 1.327 193 S CA -0.434 57.782 58.200 0.028 0.000 1.055 193 S CB 0.209 63.427 63.200 0.030 0.000 0.868 193 S HN 0.664 nan 8.310 nan 0.000 0.506 194 C N 3.965 123.283 119.300 0.030 0.000 3.386 194 C HA 0.343 4.804 4.460 0.001 0.000 0.279 194 C C 1.887 176.898 174.990 0.035 0.000 1.508 194 C CA -0.608 58.424 59.018 0.024 0.000 1.801 194 C CB -1.528 26.221 27.740 0.015 0.000 2.798 194 C HN 1.106 nan 8.230 nan 0.000 0.605 195 E N 1.804 122.034 120.200 0.050 0.000 2.136 195 E HA -0.274 4.077 4.350 0.001 0.000 0.202 195 E C 0.621 177.290 176.600 0.114 0.000 1.019 195 E CA 1.657 58.099 56.400 0.069 0.000 0.819 195 E CB 0.107 29.846 29.700 0.065 0.000 0.739 195 E HN 0.575 nan 8.360 nan 0.000 0.458 196 D N -0.706 119.770 120.400 0.127 0.000 2.388 196 D HA 0.077 4.718 4.640 0.001 0.000 0.221 196 D C 1.081 177.554 176.300 0.288 0.000 1.133 196 D CA 0.127 54.251 54.000 0.207 0.000 0.831 196 D CB 0.469 41.359 40.800 0.150 0.000 0.962 196 D HN 0.297 nan 8.370 nan 0.000 0.502 197 L N -0.230 121.087 121.223 0.157 0.000 2.609 197 L HA 0.297 4.638 4.340 0.001 0.000 0.230 197 L C 0.722 177.458 176.870 -0.224 0.000 1.087 197 L CA 0.218 55.105 54.840 0.079 0.000 0.874 197 L CB 0.238 42.291 42.059 -0.010 0.000 1.114 197 L HN -0.032 nan 8.230 nan 0.000 0.488 198 L N -5.224 115.672 121.223 -0.545 0.000 2.838 198 L HA 0.656 4.997 4.340 0.001 0.000 0.266 198 L C -2.954 173.431 176.870 -0.807 0.000 1.040 198 L CA -2.002 52.265 54.840 -0.955 0.000 0.906 198 L CB 1.128 43.004 42.059 -0.305 0.000 1.501 198 L HN -0.339 nan 8.230 nan 0.000 0.407 199 P HA -0.003 nan 4.420 nan 0.000 0.264 199 P C 0.256 177.541 177.300 -0.026 0.000 1.183 199 P CA 0.165 63.186 63.100 -0.132 0.000 0.763 199 P CB 0.555 32.215 31.700 -0.068 0.000 0.807 200 E N 6.018 126.251 120.200 0.054 0.000 2.049 200 E HA -0.195 4.155 4.350 0.001 0.000 0.198 200 E C -0.983 175.647 176.600 0.051 0.000 1.007 200 E CA 2.311 58.744 56.400 0.056 0.000 0.809 200 E CB -1.803 27.939 29.700 0.070 0.000 0.749 200 E HN 0.319 nan 8.360 nan 0.000 0.450 201 P HA -0.123 nan 4.420 nan 0.000 0.216 201 P C 1.739 179.083 177.300 0.074 0.000 1.150 201 P CA 1.253 64.383 63.100 0.050 0.000 0.843 201 P CB -0.001 31.710 31.700 0.018 0.000 0.787 202 V N -1.004 118.937 119.914 0.045 0.000 2.453 202 V HA -0.180 3.941 4.120 0.001 0.000 0.247 202 V C 2.384 178.560 176.094 0.136 0.000 1.048 202 V CA 1.384 63.734 62.300 0.084 0.000 1.049 202 V CB -1.080 30.754 31.823 0.018 0.000 0.672 202 V HN 0.092 nan 8.190 nan 0.000 0.457 203 L N -0.313 120.961 121.223 0.085 0.000 2.093 203 L HA -0.168 4.173 4.340 0.001 0.000 0.208 203 L C 2.657 179.582 176.870 0.092 0.000 1.085 203 L CA 1.843 56.735 54.840 0.086 0.000 0.755 203 L CB -0.587 41.505 42.059 0.055 0.000 0.904 203 L HN 0.362 nan 8.230 nan 0.000 0.435 204 T N -1.441 113.171 114.554 0.097 0.000 2.708 204 T HA -0.277 4.074 4.350 0.001 0.000 0.266 204 T C 1.630 176.394 174.700 0.107 0.000 1.037 204 T CA 1.631 63.785 62.100 0.089 0.000 1.146 204 T CB -0.395 68.528 68.868 0.091 0.000 0.865 204 T HN 0.332 nan 8.240 nan 0.000 0.435 205 Y N 1.534 121.856 120.300 0.036 0.000 2.181 205 Y HA -0.092 4.458 4.550 0.001 0.000 0.288 205 Y C 2.054 177.956 175.900 0.002 0.000 1.146 205 Y CA 0.826 58.947 58.100 0.036 0.000 1.164 205 Y CB -0.527 37.989 38.460 0.093 0.000 0.982 205 Y HN 0.176 nan 8.280 nan 0.000 0.515 206 I N 0.320 120.909 120.570 0.031 0.000 2.208 206 I HA -0.407 3.764 4.170 0.001 0.000 0.245 206 I C 1.949 177.986 176.117 -0.133 0.000 1.097 206 I CA 1.588 62.843 61.300 -0.074 0.000 1.363 206 I CB -0.485 37.574 38.000 0.097 0.000 1.051 206 I HN 0.345 nan 8.210 nan 0.000 0.413 207 N N 0.645 119.309 118.700 -0.060 0.000 2.106 207 N HA -0.190 4.551 4.740 0.001 0.000 0.188 207 N C 1.825 177.269 175.510 -0.111 0.000 1.029 207 N CA 1.253 54.267 53.050 -0.060 0.000 0.848 207 N CB -0.402 38.076 38.487 -0.015 0.000 1.007 207 N HN 0.474 nan 8.380 nan 0.000 0.423 208 Q N 0.398 120.116 119.800 -0.137 0.000 2.135 208 Q HA -0.086 4.254 4.340 0.001 0.000 0.204 208 Q C 1.422 177.279 176.000 -0.238 0.000 0.981 208 Q CA 1.004 56.710 55.803 -0.161 0.000 0.856 208 Q CB 0.001 28.651 28.738 -0.147 0.000 0.902 208 Q HN 0.400 nan 8.270 nan 0.000 0.425 209 Q N -1.156 118.422 119.800 -0.370 0.000 2.425 209 Q HA 0.058 4.399 4.340 0.001 0.000 0.204 209 Q C 1.087 176.933 176.000 -0.255 0.000 0.933 209 Q CA 0.852 56.429 55.803 -0.376 0.000 0.939 209 Q CB 0.939 29.323 28.738 -0.591 0.000 1.044 209 Q HN 0.568 nan 8.270 nan 0.000 0.513 210 G N 1.381 110.059 108.800 -0.204 0.000 2.155 210 G HA2 -0.283 3.678 3.960 0.001 0.000 0.257 210 G HA3 -0.283 3.678 3.960 0.001 0.000 0.257 210 G C 0.123 174.920 174.900 -0.171 0.000 0.983 210 G CA 0.115 45.127 45.100 -0.145 0.000 0.676 210 G HN 0.286 nan 8.290 nan 0.000 0.528 211 L N -0.903 120.153 121.223 -0.278 0.000 2.461 211 L HA 0.311 4.652 4.340 0.001 0.000 0.272 211 L C 1.968 178.678 176.870 -0.267 0.000 1.197 211 L CA 0.276 54.837 54.840 -0.465 0.000 0.836 211 L CB 0.070 41.603 42.059 -0.876 0.000 1.105 211 L HN 0.451 nan 8.230 nan 0.000 0.477 212 Y N -0.729 119.565 120.300 -0.010 0.000 3.301 212 Y HA -0.422 4.129 4.550 0.001 0.000 0.464 212 Y C 1.214 177.111 175.900 -0.004 0.000 1.089 212 Y CA 1.336 59.435 58.100 -0.001 0.000 2.696 212 Y CB -1.043 37.423 38.460 0.010 0.000 0.827 212 Y HN 0.716 nan 8.280 nan 0.000 0.532 213 R N 0.000 120.579 120.500 0.132 0.000 2.786 213 R HA 0.000 4.341 4.340 0.001 0.000 0.208 213 R CA 0.000 56.144 56.100 0.073 0.000 0.921 213 R CB 0.000 30.338 30.300 0.064 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535