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 1g65_1_S DATA FIRST_RESID 4 DATA SEQUENCE FRNNYDGDTV TFSPTGRLFQ VEYALEAIKQ GSVTVGLRSN THAVLVALKR DATA SEQUENCE NADELSSXXY QKKIIKCDEH MGLSLAGLAP DARVLSNYLR QQCNYSSLVF DATA SEQUENCE NRKLAVERAG HLLCDKAQKN TQSYGGRPYG VGLLIIGYDK SGAHLLEFQP DATA SEQUENCE SGNVTELYGT AIGARSQGAK TYLERTIKID GNPDELIKAG VEAISQSLRD DATA SEQUENCE EXSLDNLSIA IVGKDTPFTI YDGEAVAKYI 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.848 175.800 0.079 0.000 0.967 4 F CA 0.000 58.070 58.000 0.116 0.000 1.383 4 F CB 0.000 39.031 39.000 0.052 0.000 1.145 5 R N 0.640 120.981 120.500 -0.266 0.000 2.365 5 R HA -0.381 3.959 4.340 -0.000 0.000 0.230 5 R C 1.428 177.597 176.300 -0.218 0.000 1.047 5 R CA 2.761 58.578 56.100 -0.473 0.000 0.825 5 R CB -1.406 28.607 30.300 -0.478 0.000 0.972 5 R HN 0.630 nan 8.270 nan 0.000 0.396 6 N N -0.293 118.360 118.700 -0.078 0.000 2.405 6 N HA -0.177 4.563 4.740 -0.000 0.000 0.189 6 N C 0.815 176.277 175.510 -0.080 0.000 1.021 6 N CA 1.747 54.770 53.050 -0.046 0.000 0.891 6 N CB -0.031 38.451 38.487 -0.007 0.000 0.955 6 N HN 0.373 nan 8.380 nan 0.000 0.443 7 N N -2.049 116.573 118.700 -0.130 0.000 2.432 7 N HA 0.046 4.786 4.740 -0.000 0.000 0.174 7 N C 0.223 175.503 175.510 -0.383 0.000 1.037 7 N CA 0.471 53.346 53.050 -0.292 0.000 0.892 7 N CB 0.191 38.394 38.487 -0.472 0.000 1.049 7 N HN 0.282 nan 8.380 nan 0.000 0.442 8 Y N 0.428 120.661 120.300 -0.113 0.000 2.458 8 Y HA 0.146 4.696 4.550 -0.000 0.000 0.256 8 Y C 0.722 176.580 175.900 -0.070 0.000 1.159 8 Y CA -0.148 57.910 58.100 -0.069 0.000 1.261 8 Y CB 0.224 38.661 38.460 -0.039 0.000 1.119 8 Y HN 0.130 nan 8.280 nan 0.000 0.524 9 D N -1.351 119.023 120.400 -0.043 0.000 2.368 9 D HA 0.073 4.713 4.640 -0.000 0.000 0.218 9 D C 1.836 178.093 176.300 -0.072 0.000 1.112 9 D CA 0.356 54.293 54.000 -0.105 0.000 0.834 9 D CB -0.306 40.373 40.800 -0.202 0.000 0.953 9 D HN 0.255 nan 8.370 nan 0.000 0.505 10 G N 0.428 109.204 108.800 -0.041 0.000 2.471 10 G HA2 0.024 3.984 3.960 -0.000 0.000 0.219 10 G HA3 0.024 3.984 3.960 -0.000 0.000 0.219 10 G C -0.071 174.801 174.900 -0.047 0.000 1.125 10 G CA 0.897 45.976 45.100 -0.035 0.000 0.775 10 G HN 0.566 nan 8.290 nan 0.000 0.548 11 D N -4.226 116.144 120.400 -0.051 0.000 2.725 11 D HA 0.249 4.889 4.640 -0.000 0.000 0.292 11 D C 0.300 176.554 176.300 -0.076 0.000 1.288 11 D CA -0.318 53.639 54.000 -0.073 0.000 0.784 11 D CB 0.071 40.835 40.800 -0.061 0.000 1.308 11 D HN -0.144 nan 8.370 nan 0.000 0.429 12 T N -1.219 113.277 114.554 -0.096 0.000 3.148 12 T HA 0.043 4.392 4.350 -0.000 0.000 0.253 12 T C 1.194 175.812 174.700 -0.137 0.000 1.134 12 T CA 0.078 62.108 62.100 -0.116 0.000 1.051 12 T CB 0.033 68.834 68.868 -0.113 0.000 0.959 12 T HN 0.262 nan 8.240 nan 0.000 0.525 13 V N 1.892 121.756 119.914 -0.083 0.000 3.342 13 V HA 0.248 4.368 4.120 -0.000 0.000 0.322 13 V C -0.123 175.898 176.094 -0.122 0.000 1.370 13 V CA 0.390 62.634 62.300 -0.095 0.000 1.170 13 V CB -0.456 31.391 31.823 0.041 0.000 1.101 13 V HN 0.406 nan 8.190 nan 0.000 0.442 14 T N 0.981 115.467 114.554 -0.114 0.000 2.841 14 T HA 0.504 4.854 4.350 -0.000 0.000 0.285 14 T C -0.941 173.760 174.700 0.001 0.000 0.991 14 T CA -0.183 61.907 62.100 -0.017 0.000 0.966 14 T CB 1.330 70.252 68.868 0.090 0.000 0.962 14 T HN 0.026 nan 8.240 nan 0.000 0.438 15 F N 2.719 122.708 119.950 0.065 0.000 2.399 15 F HA 0.516 5.043 4.527 -0.000 0.000 0.334 15 F C 1.315 177.111 175.800 -0.006 0.000 1.097 15 F CA -1.044 56.959 58.000 0.006 0.000 1.076 15 F CB 1.296 40.284 39.000 -0.019 0.000 1.162 15 F HN 0.593 nan 8.300 nan 0.000 0.495 16 S N 3.137 118.931 115.700 0.157 0.000 2.655 16 S HA 0.365 4.835 4.470 -0.000 0.000 0.265 16 S C -2.064 172.368 174.600 -0.280 0.000 1.240 16 S CA -1.014 57.079 58.200 -0.179 0.000 0.986 16 S CB 1.170 64.408 63.200 0.064 0.000 0.985 16 S HN 0.392 nan 8.310 nan 0.000 0.562 17 P HA 0.097 nan 4.420 nan 0.000 0.234 17 P C 0.749 177.969 177.300 -0.133 0.000 1.167 17 P CA 0.732 63.686 63.100 -0.243 0.000 0.763 17 P CB -0.162 31.409 31.700 -0.214 0.000 0.835 18 T N -3.828 110.650 114.554 -0.127 0.000 3.051 18 T HA 0.305 4.655 4.350 -0.000 0.000 0.255 18 T C 1.429 176.038 174.700 -0.151 0.000 1.085 18 T CA 0.527 62.574 62.100 -0.089 0.000 1.109 18 T CB -0.161 68.683 68.868 -0.041 0.000 0.921 18 T HN 0.174 nan 8.240 nan 0.000 0.488 19 G N 2.023 110.702 108.800 -0.201 0.000 2.173 19 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.174 19 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.174 19 G C -0.154 174.619 174.900 -0.211 0.000 1.025 19 G CA -0.819 44.080 45.100 -0.335 0.000 0.706 19 G HN 0.512 nan 8.290 nan 0.000 0.499 20 R N -0.849 119.562 120.500 -0.147 0.000 2.720 20 R HA 0.793 5.133 4.340 -0.000 0.000 0.272 20 R C -0.096 176.112 176.300 -0.154 0.000 0.991 20 R CA -0.820 55.127 56.100 -0.255 0.000 1.010 20 R CB 1.375 31.309 30.300 -0.610 0.000 1.141 20 R HN 0.156 nan 8.270 nan 0.000 0.494 21 L N 2.812 123.893 121.223 -0.237 0.000 2.324 21 L HA 0.308 4.648 4.340 -0.000 0.000 0.274 21 L C 0.137 176.811 176.870 -0.327 0.000 1.012 21 L CA -0.334 54.409 54.840 -0.161 0.000 0.859 21 L CB 0.848 42.853 42.059 -0.090 0.000 1.224 21 L HN 0.655 nan 8.230 nan 0.000 0.429 22 F N 0.354 120.182 119.950 -0.204 0.000 2.186 22 F HA -0.150 4.377 4.527 -0.000 0.000 0.299 22 F C 2.431 177.822 175.800 -0.681 0.000 1.090 22 F CA 1.097 58.834 58.000 -0.437 0.000 1.307 22 F CB 0.008 38.678 39.000 -0.550 0.000 1.019 22 F HN 0.558 nan 8.300 nan 0.000 0.489 23 Q N 0.237 119.836 119.800 -0.334 0.000 2.124 23 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 23 Q C 2.575 178.511 176.000 -0.107 0.000 0.977 23 Q CA 1.392 57.041 55.803 -0.256 0.000 0.850 23 Q CB -0.797 27.849 28.738 -0.154 0.000 0.901 23 Q HN 0.308 nan 8.270 nan 0.000 0.429 24 V N 1.181 121.030 119.914 -0.107 0.000 2.307 24 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 24 V C 2.146 178.230 176.094 -0.016 0.000 1.045 24 V CA 1.838 64.103 62.300 -0.059 0.000 1.024 24 V CB -0.589 31.189 31.823 -0.076 0.000 0.651 24 V HN 0.373 nan 8.190 nan 0.000 0.449 25 E N -0.563 119.617 120.200 -0.034 0.000 2.085 25 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 25 E C 2.254 179.006 176.600 0.252 0.000 0.994 25 E CA 1.688 58.126 56.400 0.063 0.000 0.801 25 E CB -0.261 29.446 29.700 0.012 0.000 0.743 25 E HN 0.637 nan 8.360 nan 0.000 0.453 26 Y N 0.476 120.807 120.300 0.052 0.000 2.224 26 Y HA -0.119 4.431 4.550 -0.000 0.000 0.289 26 Y C 2.382 178.296 175.900 0.024 0.000 1.146 26 Y CA 0.515 58.647 58.100 0.054 0.000 1.182 26 Y CB -1.097 37.402 38.460 0.065 0.000 0.983 26 Y HN 0.033 nan 8.280 nan 0.000 0.524 27 A N 0.080 123.006 122.820 0.177 0.000 1.858 27 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 27 A C 2.169 179.792 177.584 0.065 0.000 1.190 27 A CA 1.578 53.669 52.037 0.091 0.000 0.617 27 A CB -1.083 17.946 19.000 0.048 0.000 0.827 27 A HN 0.306 nan 8.150 nan 0.000 0.443 28 L N -0.181 121.072 121.223 0.049 0.000 2.189 28 L HA -0.188 4.152 4.340 -0.000 0.000 0.214 28 L C 2.306 179.196 176.870 0.033 0.000 1.097 28 L CA 2.180 57.032 54.840 0.020 0.000 0.764 28 L CB -0.886 41.177 42.059 0.006 0.000 0.900 28 L HN 0.535 nan 8.230 nan 0.000 0.436 29 E N -0.473 119.760 120.200 0.054 0.000 2.152 29 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 29 E C 2.256 178.872 176.600 0.026 0.000 0.983 29 E CA 1.035 57.456 56.400 0.035 0.000 0.818 29 E CB -0.129 29.585 29.700 0.023 0.000 0.758 29 E HN 0.392 nan 8.360 nan 0.000 0.467 30 A N 0.301 123.142 122.820 0.035 0.000 2.070 30 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 30 A C 2.094 179.697 177.584 0.032 0.000 1.159 30 A CA 1.156 53.211 52.037 0.031 0.000 0.656 30 A CB -0.637 18.387 19.000 0.040 0.000 0.800 30 A HN 0.343 nan 8.150 nan 0.000 0.453 31 I N -0.776 119.813 120.570 0.031 0.000 2.233 31 I HA -0.227 3.943 4.170 -0.000 0.000 0.243 31 I C 2.265 178.397 176.117 0.026 0.000 1.093 31 I CA 1.475 62.793 61.300 0.029 0.000 1.380 31 I CB -0.388 37.623 38.000 0.018 0.000 1.067 31 I HN 0.182 nan 8.210 nan 0.000 0.413 32 K N 0.571 120.983 120.400 0.021 0.000 2.281 32 K HA -0.242 4.078 4.320 -0.000 0.000 0.203 32 K C 2.149 178.760 176.600 0.019 0.000 1.046 32 K CA 1.133 57.431 56.287 0.020 0.000 0.938 32 K CB -0.172 32.339 32.500 0.017 0.000 0.737 32 K HN 0.396 nan 8.250 nan 0.000 0.458 33 Q N 0.691 120.501 119.800 0.018 0.000 2.245 33 Q HA -0.024 4.316 4.340 -0.000 0.000 0.201 33 Q C 0.791 176.803 176.000 0.020 0.000 0.955 33 Q CA 0.539 56.351 55.803 0.015 0.000 0.870 33 Q CB 0.122 28.867 28.738 0.012 0.000 0.945 33 Q HN 0.267 nan 8.270 nan 0.000 0.461 34 G N 0.590 109.405 108.800 0.026 0.000 2.667 34 G HA2 0.130 4.090 3.960 -0.000 0.000 0.250 34 G HA3 0.130 4.090 3.960 -0.000 0.000 0.250 34 G C -0.447 174.472 174.900 0.033 0.000 1.212 34 G CA -0.171 44.948 45.100 0.031 0.000 0.874 34 G HN 0.254 nan 8.290 nan 0.000 0.561 35 S N -2.002 113.721 115.700 0.038 0.000 2.617 35 S HA 0.236 4.706 4.470 -0.000 0.000 0.255 35 S C 0.317 174.943 174.600 0.044 0.000 1.318 35 S CA -0.384 57.842 58.200 0.043 0.000 0.978 35 S CB 0.993 64.226 63.200 0.056 0.000 0.961 35 S HN 0.742 nan 8.310 nan 0.000 0.582 36 V N 1.320 121.260 119.914 0.043 0.000 2.617 36 V HA 0.713 4.833 4.120 -0.000 0.000 0.298 36 V C 0.066 176.185 176.094 0.042 0.000 1.048 36 V CA 0.119 62.443 62.300 0.040 0.000 0.964 36 V CB 1.656 33.498 31.823 0.031 0.000 1.004 36 V HN 0.997 nan 8.190 nan 0.000 0.466 37 T N 4.219 118.799 114.554 0.043 0.000 2.894 37 T HA 0.703 5.053 4.350 -0.000 0.000 0.309 37 T C -1.573 173.154 174.700 0.046 0.000 1.208 37 T CA -0.352 61.775 62.100 0.045 0.000 1.016 37 T CB 1.561 70.462 68.868 0.055 0.000 1.192 37 T HN 0.658 nan 8.240 nan 0.000 0.491 38 V N 1.821 121.761 119.914 0.043 0.000 2.876 38 V HA 0.947 5.067 4.120 -0.000 0.000 0.312 38 V C 0.509 176.637 176.094 0.056 0.000 1.085 38 V CA -0.729 61.602 62.300 0.051 0.000 0.945 38 V CB 2.042 33.890 31.823 0.042 0.000 1.017 38 V HN 1.143 nan 8.190 nan 0.000 0.428 39 G N 2.424 111.266 108.800 0.070 0.000 2.571 39 G HA2 0.878 4.838 3.960 -0.000 0.000 0.304 39 G HA3 0.878 4.838 3.960 -0.000 0.000 0.304 39 G C -1.398 173.555 174.900 0.089 0.000 1.314 39 G CA -0.722 44.424 45.100 0.076 0.000 0.975 39 G HN 1.257 nan 8.290 nan 0.000 0.485 40 L N -0.683 120.594 121.223 0.091 0.000 2.643 40 L HA 0.831 5.171 4.340 -0.000 0.000 0.257 40 L C -0.903 176.030 176.870 0.106 0.000 0.922 40 L CA -1.344 53.560 54.840 0.106 0.000 0.909 40 L CB 2.086 44.209 42.059 0.105 0.000 1.424 40 L HN 0.834 nan 8.230 nan 0.000 0.422 41 R N 1.169 121.745 120.500 0.126 0.000 2.807 41 R HA 0.889 5.229 4.340 -0.000 0.000 0.276 41 R C -0.503 175.878 176.300 0.136 0.000 0.979 41 R CA -0.003 56.173 56.100 0.127 0.000 0.928 41 R CB 2.109 32.475 30.300 0.111 0.000 1.191 41 R HN 0.901 nan 8.270 nan 0.000 0.471 42 S N 0.782 116.561 115.700 0.131 0.000 2.496 42 S HA 0.286 4.756 4.470 -0.000 0.000 0.260 42 S C 0.312 174.989 174.600 0.128 0.000 1.122 42 S CA -0.814 57.455 58.200 0.116 0.000 1.019 42 S CB 0.338 63.596 63.200 0.097 0.000 1.226 42 S HN 0.724 nan 8.310 nan 0.000 0.502 43 N N 0.832 119.605 118.700 0.123 0.000 2.254 43 N HA 0.127 4.867 4.740 -0.000 0.000 0.190 43 N C 1.095 176.707 175.510 0.170 0.000 1.107 43 N CA 1.160 54.276 53.050 0.110 0.000 0.869 43 N CB 0.445 38.985 38.487 0.087 0.000 0.983 43 N HN 0.851 nan 8.380 nan 0.000 0.487 44 T N -3.384 111.313 114.554 0.238 0.000 2.955 44 T HA 0.215 4.565 4.350 -0.000 0.000 0.251 44 T C 0.243 175.089 174.700 0.243 0.000 1.002 44 T CA 0.229 62.516 62.100 0.312 0.000 0.970 44 T CB 0.442 69.513 68.868 0.338 0.000 1.091 44 T HN -0.036 nan 8.240 nan 0.000 0.495 45 H N 0.540 119.665 119.070 0.093 0.000 2.949 45 H HA 0.856 5.412 4.556 -0.000 0.000 0.356 45 H C -1.008 174.371 175.328 0.085 0.000 1.212 45 H CA -0.703 55.385 56.048 0.066 0.000 1.136 45 H CB 1.856 31.627 29.762 0.014 0.000 1.869 45 H HN 0.413 nan 8.280 nan 0.000 0.556 46 A N 1.102 124.042 122.820 0.200 0.000 2.427 46 A HA 0.675 4.995 4.320 -0.000 0.000 0.298 46 A C -1.338 176.301 177.584 0.092 0.000 1.036 46 A CA -0.546 51.576 52.037 0.141 0.000 0.701 46 A CB 0.920 20.009 19.000 0.147 0.000 1.250 46 A HN 0.369 nan 8.150 nan 0.000 0.412 47 V N 2.162 122.114 119.914 0.063 0.000 2.960 47 V HA 0.663 4.783 4.120 -0.000 0.000 0.315 47 V C -0.390 175.712 176.094 0.015 0.000 1.087 47 V CA -0.657 61.648 62.300 0.009 0.000 0.982 47 V CB 1.937 33.750 31.823 -0.017 0.000 1.039 47 V HN 0.795 nan 8.190 nan 0.000 0.437 48 L N 2.442 123.654 121.223 -0.018 0.000 2.410 48 L HA 0.719 5.059 4.340 -0.000 0.000 0.270 48 L C -1.344 175.518 176.870 -0.014 0.000 0.983 48 L CA -0.644 54.202 54.840 0.010 0.000 0.822 48 L CB 2.253 44.334 42.059 0.037 0.000 1.285 48 L HN 0.388 nan 8.230 nan 0.000 0.409 49 V N 2.108 122.022 119.914 0.000 0.000 2.588 49 V HA 0.858 4.978 4.120 -0.000 0.000 0.304 49 V C -0.367 175.736 176.094 0.014 0.000 1.042 49 V CA -0.490 61.804 62.300 -0.010 0.000 0.877 49 V CB 1.768 33.575 31.823 -0.028 0.000 0.996 49 V HN 0.833 nan 8.190 nan 0.000 0.425 50 A N 4.135 126.967 122.820 0.021 0.000 2.455 50 A HA 0.850 5.170 4.320 -0.000 0.000 0.300 50 A C -1.377 176.231 177.584 0.039 0.000 1.040 50 A CA -0.621 51.438 52.037 0.037 0.000 0.697 50 A CB 1.658 20.689 19.000 0.051 0.000 1.265 50 A HN 0.871 nan 8.150 nan 0.000 0.407 51 L N 1.943 123.193 121.223 0.046 0.000 2.281 51 L HA 0.405 4.745 4.340 -0.000 0.000 0.285 51 L C 0.147 177.074 176.870 0.096 0.000 1.074 51 L CA 0.281 55.156 54.840 0.059 0.000 0.817 51 L CB 0.419 42.512 42.059 0.056 0.000 1.168 51 L HN 0.660 nan 8.230 nan 0.000 0.434 52 K N 4.879 125.360 120.400 0.133 0.000 2.144 52 K HA 0.393 4.713 4.320 -0.000 0.000 0.270 52 K C -0.482 176.317 176.600 0.333 0.000 1.005 52 K CA -0.603 55.809 56.287 0.209 0.000 0.932 52 K CB 1.096 33.735 32.500 0.231 0.000 1.021 52 K HN 0.511 nan 8.250 nan 0.000 0.462 53 R N 3.024 123.636 120.500 0.187 0.000 2.360 53 R HA 0.099 4.439 4.340 -0.000 0.000 0.318 53 R C -0.409 175.767 176.300 -0.206 0.000 0.950 53 R CA -0.686 55.434 56.100 0.034 0.000 0.837 53 R CB 0.501 30.812 30.300 0.017 0.000 1.165 53 R HN 0.760 nan 8.270 nan 0.000 0.458 54 N N 3.550 121.864 118.700 -0.643 0.000 2.347 54 N HA 0.114 4.854 4.740 -0.000 0.000 0.253 54 N C 0.014 175.334 175.510 -0.317 0.000 1.274 54 N CA -0.058 52.565 53.050 -0.711 0.000 0.941 54 N CB 1.198 38.937 38.487 -1.246 0.000 1.200 54 N HN 0.535 nan 8.380 nan 0.000 0.514 55 A N -0.878 121.809 122.820 -0.222 0.000 1.993 55 A HA 0.224 4.544 4.320 -0.000 0.000 0.207 55 A C -0.037 177.486 177.584 -0.101 0.000 1.224 55 A CA 0.574 52.538 52.037 -0.123 0.000 0.749 55 A CB 0.065 19.017 19.000 -0.081 0.000 0.884 55 A HN 0.704 nan 8.150 nan 0.000 0.467 56 D N -2.381 117.953 120.400 -0.110 0.000 2.610 56 D HA 0.345 4.985 4.640 -0.000 0.000 0.271 56 D C -0.392 175.865 176.300 -0.072 0.000 1.174 56 D CA -0.382 53.576 54.000 -0.069 0.000 0.949 56 D CB 1.169 41.944 40.800 -0.041 0.000 1.430 56 D HN -0.042 nan 8.370 nan 0.000 0.467 57 E N -0.176 120.007 120.200 -0.028 0.000 2.502 57 E HA 0.074 4.424 4.350 -0.000 0.000 0.194 57 E C 0.659 177.269 176.600 0.015 0.000 1.062 57 E CA 0.380 56.783 56.400 0.004 0.000 0.867 57 E CB 0.007 29.719 29.700 0.020 0.000 0.888 57 E HN 0.084 nan 8.360 nan 0.000 0.510 58 L N -0.191 121.030 121.223 -0.003 0.000 2.857 58 L HA 0.309 4.649 4.340 -0.000 0.000 0.249 58 L C 0.054 176.925 176.870 0.001 0.000 1.172 58 L CA -0.108 54.735 54.840 0.006 0.000 0.980 58 L CB 0.117 42.177 42.059 0.001 0.000 1.299 58 L HN 0.043 nan 8.230 nan 0.000 0.535 59 S N -2.680 113.010 115.700 -0.018 0.000 2.704 59 S HA 0.763 5.233 4.470 -0.000 0.000 0.296 59 S C 0.117 174.712 174.600 -0.007 0.000 1.138 59 S CA -0.123 58.062 58.200 -0.025 0.000 0.875 59 S CB 1.440 64.604 63.200 -0.060 0.000 1.151 59 S HN 0.159 nan 8.310 nan 0.000 0.500 64 Q N 4.102 123.956 119.800 0.091 0.000 2.955 64 Q HA -0.094 4.246 4.340 -0.000 0.000 0.361 64 Q C -0.021 176.035 176.000 0.093 0.000 1.060 64 Q CA 0.484 56.331 55.803 0.072 0.000 1.177 64 Q CB 0.522 29.285 28.738 0.042 0.000 0.991 64 Q HN 0.599 nan 8.270 nan 0.000 0.414 65 K N 3.820 124.269 120.400 0.081 0.000 2.447 65 K HA -0.012 4.308 4.320 -0.000 0.000 0.281 65 K C -0.197 176.445 176.600 0.071 0.000 1.031 65 K CA 0.342 56.675 56.287 0.077 0.000 1.019 65 K CB 0.784 33.324 32.500 0.066 0.000 0.918 65 K HN 0.451 nan 8.250 nan 0.000 0.476 66 K N 2.977 123.423 120.400 0.075 0.000 2.374 66 K HA 0.227 4.547 4.320 -0.000 0.000 0.202 66 K C -0.059 176.588 176.600 0.078 0.000 1.040 66 K CA -0.066 56.265 56.287 0.073 0.000 1.085 66 K CB 0.252 32.796 32.500 0.074 0.000 0.873 66 K HN 0.587 nan 8.250 nan 0.000 0.539 67 I N 1.494 122.116 120.570 0.087 0.000 2.530 67 I HA 0.422 4.592 4.170 -0.000 0.000 0.297 67 I C -0.519 175.668 176.117 0.117 0.000 1.011 67 I CA -1.051 60.320 61.300 0.119 0.000 1.107 67 I CB 1.827 39.912 38.000 0.143 0.000 1.285 67 I HN -0.178 nan 8.210 nan 0.000 0.436 68 I N 4.732 125.363 120.570 0.102 0.000 2.533 68 I HA 0.310 4.480 4.170 -0.000 0.000 0.290 68 I C -0.364 175.682 176.117 -0.119 0.000 1.056 68 I CA -0.724 60.589 61.300 0.022 0.000 1.057 68 I CB 2.284 40.271 38.000 -0.022 0.000 1.240 68 I HN 0.516 nan 8.210 nan 0.000 0.423 69 K N 4.453 124.762 120.400 -0.152 0.000 2.258 69 K HA 0.323 4.642 4.320 -0.000 0.000 0.284 69 K C -0.026 176.347 176.600 -0.378 0.000 1.051 69 K CA -0.376 55.619 56.287 -0.486 0.000 0.923 69 K CB 1.219 33.638 32.500 -0.135 0.000 1.046 69 K HN 0.805 nan 8.250 nan 0.000 0.474 70 C N 2.962 121.962 119.300 -0.500 0.000 2.525 70 C HA 0.237 4.697 4.460 -0.000 0.000 0.291 70 C C 0.603 175.458 174.990 -0.225 0.000 1.351 70 C CA 0.014 58.849 59.018 -0.304 0.000 1.771 70 C CB -0.313 27.243 27.740 -0.306 0.000 2.177 70 C HN 0.914 nan 8.230 nan 0.000 0.510 71 D N -1.259 118.988 120.400 -0.255 0.000 2.759 71 D HA 0.156 4.796 4.640 -0.000 0.000 0.321 71 D C 0.132 176.413 176.300 -0.031 0.000 1.267 71 D CA -0.313 53.642 54.000 -0.074 0.000 0.933 71 D CB 0.780 41.616 40.800 0.060 0.000 1.431 71 D HN -0.141 nan 8.370 nan 0.000 0.504 72 E N -0.691 119.575 120.200 0.109 0.000 2.347 72 E HA -0.116 4.234 4.350 -0.000 0.000 0.196 72 E C 0.882 177.611 176.600 0.215 0.000 1.008 72 E CA 0.854 57.335 56.400 0.135 0.000 0.852 72 E CB -0.217 29.549 29.700 0.110 0.000 0.783 72 E HN 0.551 nan 8.360 nan 0.000 0.505 73 H N -2.549 116.546 119.070 0.041 0.000 2.784 73 H HA 0.520 5.076 4.556 -0.000 0.000 0.273 73 H C 0.520 175.892 175.328 0.073 0.000 1.112 73 H CA -0.336 55.766 56.048 0.090 0.000 1.162 73 H CB 0.500 30.311 29.762 0.082 0.000 1.586 73 H HN -0.124 nan 8.280 nan 0.000 0.548 74 M N 0.699 120.077 119.600 -0.370 0.000 2.578 74 M HA 0.560 5.040 4.480 -0.000 0.000 0.276 74 M C -1.530 174.299 176.300 -0.785 0.000 1.245 74 M CA -0.449 54.579 55.300 -0.454 0.000 0.871 74 M CB 2.664 34.899 32.600 -0.609 0.000 1.722 74 M HN 0.451 nan 8.290 nan 0.000 0.473 75 G N 2.193 110.596 108.800 -0.662 0.000 2.506 75 G HA2 0.651 4.611 3.960 -0.000 0.000 0.292 75 G HA3 0.651 4.611 3.960 -0.000 0.000 0.292 75 G C -2.407 172.401 174.900 -0.153 0.000 1.425 75 G CA -0.782 43.731 45.100 -0.978 0.000 0.788 75 G HN 1.046 nan 8.290 nan 0.000 0.490 76 L N -1.627 119.578 121.223 -0.030 0.000 2.540 76 L HA 0.948 5.288 4.340 -0.000 0.000 0.256 76 L C -0.606 176.331 176.870 0.113 0.000 1.001 76 L CA -0.939 53.941 54.840 0.068 0.000 0.843 76 L CB 1.956 44.008 42.059 -0.011 0.000 1.436 76 L HN 0.912 nan 8.230 nan 0.000 0.410 77 S N 1.862 117.627 115.700 0.108 0.000 2.501 77 S HA 0.793 5.263 4.470 -0.000 0.000 0.301 77 S C -0.499 174.152 174.600 0.084 0.000 1.096 77 S CA -0.791 57.468 58.200 0.097 0.000 1.063 77 S CB 1.722 64.977 63.200 0.092 0.000 1.042 77 S HN 0.825 nan 8.310 nan 0.000 0.494 78 L N -0.150 121.120 121.223 0.078 0.000 2.334 78 L HA 1.036 5.376 4.340 -0.000 0.000 0.272 78 L C -0.444 176.472 176.870 0.076 0.000 1.020 78 L CA -1.105 53.783 54.840 0.080 0.000 0.812 78 L CB 1.398 43.500 42.059 0.071 0.000 1.264 78 L HN 0.879 nan 8.230 nan 0.000 0.439 79 A N 1.466 124.334 122.820 0.080 0.000 2.499 79 A HA 0.897 5.217 4.320 -0.000 0.000 0.280 79 A C 0.144 177.768 177.584 0.066 0.000 1.135 79 A CA 0.282 52.359 52.037 0.067 0.000 0.744 79 A CB 0.394 19.430 19.000 0.060 0.000 1.213 79 A HN 1.760 nan 8.150 nan 0.000 0.434 80 G N 0.497 109.333 108.800 0.060 0.000 2.217 80 G HA2 0.102 4.062 3.960 -0.000 0.000 0.173 80 G HA3 0.102 4.062 3.960 -0.000 0.000 0.173 80 G C -0.786 174.150 174.900 0.060 0.000 1.324 80 G CA -0.516 44.619 45.100 0.058 0.000 1.225 80 G HN 1.069 nan 8.290 nan 0.000 0.494 81 L N 2.192 123.456 121.223 0.070 0.000 2.515 81 L HA 0.428 4.768 4.340 -0.000 0.000 0.281 81 L C 2.171 179.087 176.870 0.077 0.000 1.131 81 L CA 0.397 55.278 54.840 0.068 0.000 0.905 81 L CB 0.821 42.925 42.059 0.075 0.000 1.246 81 L HN 0.938 nan 8.230 nan 0.000 0.463 82 A N 6.217 129.074 122.820 0.061 0.000 1.873 82 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 82 A C -0.396 177.225 177.584 0.062 0.000 1.193 82 A CA 1.553 53.625 52.037 0.058 0.000 0.629 82 A CB -1.417 17.610 19.000 0.046 0.000 0.826 82 A HN 0.630 nan 8.150 nan 0.000 0.447 83 P HA -0.165 nan 4.420 nan 0.000 0.215 83 P C 0.428 177.785 177.300 0.095 0.000 1.163 83 P CA 1.736 64.874 63.100 0.065 0.000 0.894 83 P CB -0.230 31.504 31.700 0.056 0.000 0.791 84 D N -1.148 119.331 120.400 0.132 0.000 2.221 84 D HA -0.131 4.509 4.640 -0.000 0.000 0.204 84 D C 1.905 178.288 176.300 0.139 0.000 0.982 84 D CA 1.389 55.526 54.000 0.228 0.000 0.857 84 D CB -0.783 40.211 40.800 0.323 0.000 0.934 84 D HN 0.117 nan 8.370 nan 0.000 0.475 85 A N 0.563 123.438 122.820 0.092 0.000 1.873 85 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 85 A C 2.146 179.739 177.584 0.015 0.000 1.186 85 A CA 1.517 53.581 52.037 0.045 0.000 0.616 85 A CB -0.479 18.552 19.000 0.053 0.000 0.823 85 A HN 0.129 nan 8.150 nan 0.000 0.442 86 R N -0.280 120.240 120.500 0.033 0.000 2.103 86 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 86 R C 1.951 178.263 176.300 0.020 0.000 1.132 86 R CA 2.181 58.295 56.100 0.023 0.000 0.925 86 R CB -0.716 29.604 30.300 0.033 0.000 0.842 86 R HN 0.235 nan 8.270 nan 0.000 0.430 87 V N 1.359 121.303 119.914 0.049 0.000 2.317 87 V HA -0.308 3.812 4.120 -0.000 0.000 0.251 87 V C 2.367 178.456 176.094 -0.009 0.000 1.065 87 V CA 2.054 64.390 62.300 0.060 0.000 1.049 87 V CB -0.452 31.465 31.823 0.157 0.000 0.651 87 V HN 0.380 nan 8.190 nan 0.000 0.450 88 L N 0.252 121.414 121.223 -0.101 0.000 2.131 88 L HA -0.091 4.249 4.340 -0.000 0.000 0.206 88 L C 2.692 179.494 176.870 -0.114 0.000 1.087 88 L CA 1.559 56.269 54.840 -0.217 0.000 0.767 88 L CB -0.572 41.247 42.059 -0.400 0.000 0.917 88 L HN 0.544 nan 8.230 nan 0.000 0.441 89 S N -0.823 114.825 115.700 -0.087 0.000 2.383 89 S HA -0.206 4.264 4.470 -0.000 0.000 0.227 89 S C 1.781 176.348 174.600 -0.057 0.000 1.026 89 S CA 1.197 59.347 58.200 -0.084 0.000 0.981 89 S CB -0.684 62.473 63.200 -0.072 0.000 0.818 89 S HN 0.430 nan 8.310 nan 0.000 0.472 90 N N 0.577 119.264 118.700 -0.022 0.000 2.104 90 N HA -0.214 4.526 4.740 -0.000 0.000 0.190 90 N C 1.707 177.218 175.510 0.002 0.000 1.024 90 N CA 1.696 54.741 53.050 -0.008 0.000 0.853 90 N CB -0.358 38.141 38.487 0.019 0.000 1.008 90 N HN 0.620 nan 8.380 nan 0.000 0.424 91 Y N 1.058 121.298 120.300 -0.100 0.000 2.224 91 Y HA -0.153 4.397 4.550 -0.000 0.000 0.289 91 Y C 2.282 178.111 175.900 -0.119 0.000 1.146 91 Y CA 0.952 58.988 58.100 -0.106 0.000 1.182 91 Y CB -0.298 38.079 38.460 -0.138 0.000 0.983 91 Y HN 0.051 nan 8.280 nan 0.000 0.524 92 L N 0.645 121.833 121.223 -0.057 0.000 2.141 92 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 92 L C 2.301 179.062 176.870 -0.181 0.000 1.094 92 L CA 1.521 56.274 54.840 -0.146 0.000 0.763 92 L CB -0.555 41.425 42.059 -0.133 0.000 0.908 92 L HN 0.106 nan 8.230 nan 0.000 0.437 93 R N -1.133 119.280 120.500 -0.145 0.000 2.066 93 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 93 R C 2.230 178.459 176.300 -0.118 0.000 1.131 93 R CA 1.779 57.808 56.100 -0.118 0.000 0.955 93 R CB -0.354 29.894 30.300 -0.086 0.000 0.851 93 R HN 0.525 nan 8.270 nan 0.000 0.432 94 Q N 0.125 119.829 119.800 -0.160 0.000 2.050 94 Q HA -0.177 4.162 4.340 -0.000 0.000 0.202 94 Q C 2.179 178.074 176.000 -0.176 0.000 0.980 94 Q CA 1.113 56.821 55.803 -0.158 0.000 0.840 94 Q CB -0.011 28.610 28.738 -0.195 0.000 0.898 94 Q HN 0.283 nan 8.270 nan 0.000 0.424 95 Q N -0.126 119.474 119.800 -0.334 0.000 2.226 95 Q HA -0.138 4.202 4.340 -0.000 0.000 0.204 95 Q C 2.144 178.105 176.000 -0.065 0.000 0.975 95 Q CA 0.937 56.584 55.803 -0.259 0.000 0.866 95 Q CB -0.464 28.046 28.738 -0.381 0.000 0.915 95 Q HN 0.436 nan 8.270 nan 0.000 0.440 96 C N 0.556 119.820 119.300 -0.060 0.000 2.466 96 C HA -0.045 4.415 4.460 -0.000 0.000 0.278 96 C C 2.535 177.560 174.990 0.059 0.000 1.288 96 C CA 0.308 59.341 59.018 0.025 0.000 1.722 96 C CB -1.142 26.604 27.740 0.008 0.000 2.017 96 C HN 0.607 nan 8.230 nan 0.000 0.488 97 N N -0.845 117.873 118.700 0.031 0.000 2.084 97 N HA -0.205 4.535 4.740 -0.000 0.000 0.190 97 N C 1.754 177.319 175.510 0.092 0.000 1.030 97 N CA 1.419 54.494 53.050 0.042 0.000 0.849 97 N CB -0.276 38.223 38.487 0.020 0.000 1.012 97 N HN 0.643 nan 8.380 nan 0.000 0.423 98 Y N 1.255 121.539 120.300 -0.026 0.000 2.165 98 Y HA -0.222 4.328 4.550 -0.000 0.000 0.286 98 Y C 2.845 178.791 175.900 0.078 0.000 1.155 98 Y CA 1.621 59.724 58.100 0.006 0.000 1.164 98 Y CB -0.411 38.049 38.460 -0.001 0.000 0.978 98 Y HN -0.007 nan 8.280 nan 0.000 0.513 99 S N -1.084 114.808 115.700 0.320 0.000 2.368 99 S HA -0.194 4.276 4.470 -0.000 0.000 0.225 99 S C 2.244 176.944 174.600 0.168 0.000 1.030 99 S CA 1.449 59.827 58.200 0.296 0.000 0.999 99 S CB -0.511 62.790 63.200 0.169 0.000 0.844 99 S HN 0.557 nan 8.310 nan 0.000 0.459 100 S N 1.491 117.237 115.700 0.077 0.000 2.348 100 S HA -0.005 4.465 4.470 -0.000 0.000 0.221 100 S C 1.811 176.397 174.600 -0.023 0.000 1.033 100 S CA 1.327 59.539 58.200 0.020 0.000 1.010 100 S CB -0.526 62.677 63.200 0.005 0.000 0.891 100 S HN 0.416 nan 8.310 nan 0.000 0.442 101 L N 0.945 122.130 121.223 -0.064 0.000 1.976 101 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 101 L C 2.280 179.003 176.870 -0.244 0.000 1.071 101 L CA 1.165 55.921 54.840 -0.140 0.000 0.746 101 L CB -0.798 41.168 42.059 -0.155 0.000 0.890 101 L HN 0.212 nan 8.230 nan 0.000 0.432 102 V N -1.740 117.931 119.914 -0.404 0.000 2.871 102 V HA -0.130 3.990 4.120 -0.000 0.000 0.256 102 V C 1.432 177.068 176.094 -0.763 0.000 1.082 102 V CA 1.430 63.320 62.300 -0.683 0.000 1.105 102 V CB -0.272 30.869 31.823 -1.137 0.000 0.713 102 V HN 0.303 nan 8.190 nan 0.000 0.473 103 F N -1.355 118.517 119.950 -0.130 0.000 2.817 103 F HA 0.345 4.872 4.527 -0.000 0.000 0.333 103 F C 1.102 176.866 175.800 -0.060 0.000 1.085 103 F CA -0.069 57.888 58.000 -0.072 0.000 1.170 103 F CB 0.007 38.984 39.000 -0.038 0.000 1.066 103 F HN 0.076 nan 8.300 nan 0.000 0.564 104 N N 1.998 120.743 118.700 0.075 0.000 2.738 104 N HA -0.244 4.496 4.740 -0.000 0.000 0.249 104 N C -0.150 175.383 175.510 0.039 0.000 1.047 104 N CA 0.122 53.188 53.050 0.027 0.000 0.707 104 N CB -0.347 38.141 38.487 0.002 0.000 0.937 104 N HN 0.371 nan 8.380 nan 0.000 0.545 105 R N 1.322 121.856 120.500 0.056 0.000 2.532 105 R HA 0.274 4.614 4.340 -0.000 0.000 0.297 105 R C -0.941 175.334 176.300 -0.042 0.000 0.984 105 R CA -0.688 55.417 56.100 0.009 0.000 0.884 105 R CB 1.025 31.340 30.300 0.025 0.000 1.182 105 R HN 0.070 nan 8.270 nan 0.000 0.442 106 K N 3.383 123.703 120.400 -0.133 0.000 2.368 106 K HA 0.073 4.393 4.320 -0.000 0.000 0.282 106 K C -0.109 176.416 176.600 -0.126 0.000 1.035 106 K CA -0.455 55.651 56.287 -0.301 0.000 0.973 106 K CB 0.666 32.797 32.500 -0.615 0.000 0.957 106 K HN 0.326 nan 8.250 nan 0.000 0.474 107 L N 3.179 124.431 121.223 0.047 0.000 2.499 107 L HA 0.029 4.369 4.340 -0.000 0.000 0.273 107 L C -0.287 176.672 176.870 0.149 0.000 1.195 107 L CA 0.575 55.481 54.840 0.111 0.000 0.882 107 L CB 0.236 42.365 42.059 0.117 0.000 1.133 107 L HN 0.725 nan 8.230 nan 0.000 0.483 108 A N 4.990 127.803 122.820 -0.012 0.000 2.454 108 A HA 0.331 4.651 4.320 -0.000 0.000 0.260 108 A C 1.263 178.748 177.584 -0.165 0.000 1.106 108 A CA -0.127 51.855 52.037 -0.092 0.000 0.780 108 A CB 0.270 19.183 19.000 -0.145 0.000 1.044 108 A HN 0.817 nan 8.150 nan 0.000 0.498 109 V N 2.681 122.457 119.914 -0.229 0.000 2.324 109 V HA -0.294 3.826 4.120 -0.000 0.000 0.250 109 V C 2.471 178.369 176.094 -0.328 0.000 1.060 109 V CA 2.613 64.749 62.300 -0.273 0.000 1.042 109 V CB -1.035 30.603 31.823 -0.308 0.000 0.650 109 V HN 1.109 nan 8.190 nan 0.000 0.450 110 E N 0.554 120.496 120.200 -0.431 0.000 2.097 110 E HA -0.300 4.050 4.350 -0.000 0.000 0.196 110 E C 2.344 178.539 176.600 -0.676 0.000 1.000 110 E CA 1.970 58.074 56.400 -0.494 0.000 0.804 110 E CB -0.221 29.221 29.700 -0.429 0.000 0.740 110 E HN 0.525 nan 8.360 nan 0.000 0.454 111 R N -0.366 119.870 120.500 -0.440 0.000 2.073 111 R HA -0.002 4.338 4.340 -0.000 0.000 0.229 111 R C 2.266 178.457 176.300 -0.182 0.000 1.120 111 R CA 1.185 57.098 56.100 -0.311 0.000 0.967 111 R CB -0.338 29.867 30.300 -0.159 0.000 0.862 111 R HN 0.262 nan 8.270 nan 0.000 0.436 112 A N 0.203 122.921 122.820 -0.170 0.000 1.908 112 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 112 A C 2.273 179.799 177.584 -0.095 0.000 1.181 112 A CA 1.846 53.812 52.037 -0.119 0.000 0.627 112 A CB -1.334 17.578 19.000 -0.145 0.000 0.818 112 A HN 0.574 nan 8.150 nan 0.000 0.445 113 G N -0.989 107.732 108.800 -0.132 0.000 2.453 113 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.215 113 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.215 113 G C 1.391 176.340 174.900 0.082 0.000 1.201 113 G CA 1.197 46.272 45.100 -0.043 0.000 0.784 113 G HN 0.613 nan 8.290 nan 0.000 0.545 114 H N 0.560 119.616 119.070 -0.024 0.000 2.431 114 H HA -0.039 4.517 4.556 -0.000 0.000 0.297 114 H C 2.641 177.967 175.328 -0.003 0.000 1.115 114 H CA 1.080 57.121 56.048 -0.011 0.000 1.277 114 H CB -0.551 29.198 29.762 -0.021 0.000 1.372 114 H HN 0.292 nan 8.280 nan 0.000 0.516 115 L N -0.503 120.794 121.223 0.124 0.000 2.072 115 L HA -0.099 4.241 4.340 -0.000 0.000 0.205 115 L C 2.538 179.437 176.870 0.049 0.000 1.079 115 L CA 0.556 55.466 54.840 0.116 0.000 0.752 115 L CB -0.392 41.764 42.059 0.161 0.000 0.906 115 L HN 0.186 nan 8.230 nan 0.000 0.436 116 L N -0.525 120.681 121.223 -0.028 0.000 2.017 116 L HA -0.298 4.042 4.340 -0.000 0.000 0.208 116 L C 3.003 179.811 176.870 -0.104 0.000 1.073 116 L CA 1.421 56.123 54.840 -0.230 0.000 0.745 116 L CB -0.619 41.170 42.059 -0.450 0.000 0.894 116 L HN 0.524 nan 8.230 nan 0.000 0.432 117 C N 0.769 120.114 119.300 0.074 0.000 2.393 117 C HA -0.238 4.222 4.460 -0.000 0.000 0.276 117 C C 2.390 177.427 174.990 0.079 0.000 1.215 117 C CA 1.610 60.726 59.018 0.163 0.000 1.743 117 C CB -0.802 27.018 27.740 0.133 0.000 2.044 117 C HN 0.541 nan 8.230 nan 0.000 0.464 118 D N 0.147 120.563 120.400 0.027 0.000 2.221 118 D HA -0.120 4.520 4.640 -0.000 0.000 0.204 118 D C 2.270 178.546 176.300 -0.040 0.000 0.982 118 D CA 1.107 55.106 54.000 -0.001 0.000 0.857 118 D CB -0.450 40.352 40.800 0.002 0.000 0.934 118 D HN 0.663 nan 8.370 nan 0.000 0.475 119 K N 0.220 120.545 120.400 -0.126 0.000 2.044 119 K HA 0.017 4.337 4.320 -0.000 0.000 0.204 119 K C 2.029 178.623 176.600 -0.010 0.000 1.049 119 K CA 0.890 57.049 56.287 -0.213 0.000 0.945 119 K CB 0.028 32.175 32.500 -0.587 0.000 0.724 119 K HN 0.028 nan 8.250 nan 0.000 0.440 120 A N 1.462 124.319 122.820 0.061 0.000 1.883 120 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 120 A C 2.081 179.780 177.584 0.191 0.000 1.186 120 A CA 1.468 53.679 52.037 0.290 0.000 0.624 120 A CB -0.722 18.520 19.000 0.404 0.000 0.822 120 A HN 0.398 nan 8.150 nan 0.000 0.444 121 Q N 0.250 120.115 119.800 0.108 0.000 2.217 121 Q HA -0.246 4.094 4.340 -0.000 0.000 0.209 121 Q C 1.806 177.825 176.000 0.032 0.000 0.988 121 Q CA 2.148 57.984 55.803 0.055 0.000 0.878 121 Q CB -0.216 28.543 28.738 0.034 0.000 0.909 121 Q HN 0.760 nan 8.270 nan 0.000 0.424 122 K N -0.114 120.306 120.400 0.035 0.000 2.148 122 K HA -0.038 4.282 4.320 -0.000 0.000 0.204 122 K C 1.425 178.025 176.600 -0.001 0.000 1.050 122 K CA 1.055 57.349 56.287 0.013 0.000 0.942 122 K CB -0.034 32.471 32.500 0.009 0.000 0.724 122 K HN 0.291 nan 8.250 nan 0.000 0.446 123 N N 0.866 119.572 118.700 0.010 0.000 2.362 123 N HA -0.041 4.699 4.740 -0.000 0.000 0.204 123 N C 0.366 175.843 175.510 -0.055 0.000 1.166 123 N CA 0.745 53.762 53.050 -0.055 0.000 0.831 123 N CB 0.528 38.929 38.487 -0.144 0.000 1.008 123 N HN 0.220 nan 8.380 nan 0.000 0.472 124 T N -3.191 111.343 114.554 -0.034 0.000 3.337 124 T HA 0.174 4.524 4.350 -0.000 0.000 0.299 124 T C 0.544 175.194 174.700 -0.084 0.000 0.998 124 T CA -0.402 61.664 62.100 -0.057 0.000 0.948 124 T CB 0.509 69.357 68.868 -0.032 0.000 1.170 124 T HN 0.051 nan 8.240 nan 0.000 0.508 125 Q N -0.315 119.441 119.800 -0.073 0.000 1.842 125 Q HA 0.351 4.691 4.340 -0.000 0.000 0.180 125 Q C -0.786 175.186 176.000 -0.047 0.000 0.751 125 Q CA -0.088 55.665 55.803 -0.084 0.000 0.861 125 Q CB 1.010 29.712 28.738 -0.061 0.000 1.223 125 Q HN 0.328 nan 8.270 nan 0.000 0.401 126 S N 0.449 116.131 115.700 -0.030 0.000 2.473 126 S HA 0.374 4.844 4.470 -0.000 0.000 0.307 126 S C -1.229 173.392 174.600 0.034 0.000 1.094 126 S CA -0.465 57.741 58.200 0.009 0.000 1.070 126 S CB 0.625 63.825 63.200 -0.000 0.000 1.019 126 S HN 0.326 nan 8.310 nan 0.000 0.480 127 Y N 2.790 123.054 120.300 -0.061 0.000 2.702 127 Y HA 0.303 4.853 4.550 -0.000 0.000 0.336 127 Y C 1.529 177.397 175.900 -0.052 0.000 1.235 127 Y CA 1.667 59.733 58.100 -0.056 0.000 1.492 127 Y CB 0.217 38.649 38.460 -0.046 0.000 1.308 127 Y HN 0.962 nan 8.280 nan 0.000 0.589 128 G N 2.793 111.147 108.800 -0.742 0.000 2.270 128 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.268 128 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.268 128 G C 0.648 175.394 174.900 -0.257 0.000 0.982 128 G CA 0.493 45.283 45.100 -0.517 0.000 0.628 128 G HN 1.248 nan 8.290 nan 0.000 0.544 129 G N -0.388 108.300 108.800 -0.186 0.000 2.588 129 G HA2 0.689 4.649 3.960 -0.000 0.000 0.281 129 G HA3 0.689 4.649 3.960 -0.000 0.000 0.281 129 G C 0.073 174.873 174.900 -0.167 0.000 1.236 129 G CA 0.006 45.015 45.100 -0.151 0.000 0.969 129 G HN 1.288 nan 8.290 nan 0.000 0.504 130 R N -0.363 120.024 120.500 -0.190 0.000 2.584 130 R HA 0.481 4.821 4.340 -0.000 0.000 0.276 130 R C -3.239 172.920 176.300 -0.235 0.000 1.046 130 R CA -1.558 54.433 56.100 -0.181 0.000 0.906 130 R CB 1.639 31.843 30.300 -0.159 0.000 1.215 130 R HN 0.242 nan 8.270 nan 0.000 0.449 131 P HA -0.030 nan 4.420 nan 0.000 0.270 131 P C -1.060 176.152 177.300 -0.146 0.000 1.227 131 P CA 0.018 63.054 63.100 -0.106 0.000 0.788 131 P CB 0.246 31.927 31.700 -0.031 0.000 0.926 132 Y N -0.455 119.865 120.300 0.033 0.000 2.301 132 Y HA 0.435 4.985 4.550 -0.000 0.000 0.328 132 Y C 1.647 177.575 175.900 0.047 0.000 1.242 132 Y CA 0.395 58.531 58.100 0.060 0.000 1.323 132 Y CB 0.515 39.057 38.460 0.136 0.000 1.266 132 Y HN 0.352 nan 8.280 nan 0.000 0.527 133 G N 1.711 110.630 108.800 0.197 0.000 4.662 133 G HA2 0.471 4.431 3.960 -0.000 0.000 0.328 133 G HA3 0.471 4.431 3.960 -0.000 0.000 0.328 133 G C -1.584 173.393 174.900 0.128 0.000 1.451 133 G CA -0.256 44.917 45.100 0.122 0.000 1.154 133 G HN 0.520 nan 8.290 nan 0.000 0.547 134 V N 0.065 120.067 119.914 0.147 0.000 3.108 134 V HA 0.817 4.937 4.120 -0.000 0.000 0.287 134 V C -0.199 175.974 176.094 0.132 0.000 1.436 134 V CA -0.059 62.322 62.300 0.135 0.000 1.001 134 V CB 1.941 33.861 31.823 0.161 0.000 1.141 134 V HN 0.679 nan 8.190 nan 0.000 0.443 135 G N 4.229 113.086 108.800 0.095 0.000 2.441 135 G HA2 0.790 4.750 3.960 -0.000 0.000 0.334 135 G HA3 0.790 4.750 3.960 -0.000 0.000 0.334 135 G C -1.534 173.479 174.900 0.188 0.000 1.161 135 G CA -0.762 44.381 45.100 0.072 0.000 0.935 135 G HN 0.883 nan 8.290 nan 0.000 0.488 136 L N 0.325 121.712 121.223 0.275 0.000 2.431 136 L HA 0.463 4.803 4.340 -0.000 0.000 0.266 136 L C -0.651 176.321 176.870 0.170 0.000 0.978 136 L CA -0.668 54.309 54.840 0.229 0.000 0.822 136 L CB 2.477 44.683 42.059 0.246 0.000 1.310 136 L HN 0.208 nan 8.230 nan 0.000 0.409 137 L N 4.359 125.652 121.223 0.116 0.000 2.287 137 L HA 0.591 4.931 4.340 -0.000 0.000 0.287 137 L C -0.714 176.210 176.870 0.090 0.000 1.022 137 L CA -0.410 54.490 54.840 0.101 0.000 0.814 137 L CB 1.684 43.798 42.059 0.091 0.000 1.217 137 L HN 0.486 nan 8.230 nan 0.000 0.420 138 I N 5.128 125.745 120.570 0.078 0.000 2.433 138 I HA 0.499 4.669 4.170 -0.000 0.000 0.292 138 I C -0.156 176.008 176.117 0.079 0.000 1.001 138 I CA -0.596 60.736 61.300 0.052 0.000 1.119 138 I CB 1.970 39.970 38.000 0.001 0.000 1.289 138 I HN 0.496 nan 8.210 nan 0.000 0.438 139 I N 1.917 122.557 120.570 0.116 0.000 2.892 139 I HA 1.076 5.246 4.170 -0.000 0.000 0.306 139 I C -0.250 175.959 176.117 0.154 0.000 1.078 139 I CA -0.603 60.790 61.300 0.154 0.000 1.032 139 I CB 2.457 40.570 38.000 0.190 0.000 1.229 139 I HN 0.648 nan 8.210 nan 0.000 0.435 140 G N 1.923 110.830 108.800 0.178 0.000 2.442 140 G HA2 0.403 4.363 3.960 -0.000 0.000 0.296 140 G HA3 0.403 4.363 3.960 -0.000 0.000 0.296 140 G C -2.700 172.363 174.900 0.272 0.000 1.564 140 G CA -0.624 44.581 45.100 0.174 0.000 0.828 140 G HN 0.749 nan 8.290 nan 0.000 0.571 141 Y N 1.713 122.107 120.300 0.157 0.000 2.393 141 Y HA 0.605 5.155 4.550 -0.000 0.000 0.341 141 Y C -0.297 175.725 175.900 0.203 0.000 0.988 141 Y CA -0.134 58.055 58.100 0.148 0.000 1.078 141 Y CB 1.882 40.379 38.460 0.061 0.000 1.203 141 Y HN 0.936 nan 8.280 nan 0.000 0.453 142 D N 1.683 121.990 120.400 -0.154 0.000 3.009 142 D HA 0.216 4.856 4.640 -0.000 0.000 0.318 142 D C 0.017 176.208 176.300 -0.182 0.000 1.273 142 D CA -0.680 53.302 54.000 -0.030 0.000 1.001 142 D CB 0.633 41.476 40.800 0.071 0.000 1.411 142 D HN 0.366 nan 8.370 nan 0.000 0.577 143 K N -0.645 119.708 120.400 -0.077 0.000 2.362 143 K HA -0.041 4.279 4.320 -0.000 0.000 0.202 143 K C 0.773 177.319 176.600 -0.089 0.000 1.045 143 K CA 1.599 57.845 56.287 -0.069 0.000 0.936 143 K CB -0.317 32.158 32.500 -0.042 0.000 0.747 143 K HN 0.446 nan 8.250 nan 0.000 0.467 144 S N -0.786 114.859 115.700 -0.091 0.000 2.711 144 S HA 0.420 4.890 4.470 -0.000 0.000 0.247 144 S C 0.478 174.962 174.600 -0.192 0.000 1.079 144 S CA -0.254 57.905 58.200 -0.068 0.000 1.050 144 S CB 0.734 63.953 63.200 0.032 0.000 0.885 144 S HN 0.442 nan 8.310 nan 0.000 0.498 145 G N 1.156 109.672 108.800 -0.475 0.000 2.545 145 G HA2 0.281 4.241 3.960 -0.000 0.000 0.216 145 G HA3 0.281 4.241 3.960 -0.000 0.000 0.216 145 G C -0.078 174.378 174.900 -0.741 0.000 1.314 145 G CA -0.460 44.243 45.100 -0.662 0.000 0.906 145 G HN 1.436 nan 8.290 nan 0.000 0.563 146 A N 0.118 122.709 122.820 -0.381 0.000 2.302 146 A HA 0.808 5.128 4.320 -0.000 0.000 0.285 146 A C 0.049 177.358 177.584 -0.459 0.000 1.105 146 A CA 0.055 52.004 52.037 -0.147 0.000 0.816 146 A CB 0.549 19.622 19.000 0.122 0.000 1.067 146 A HN 1.119 nan 8.150 nan 0.000 0.489 147 H N -0.027 119.064 119.070 0.034 0.000 3.012 147 H HA 0.597 5.153 4.556 -0.000 0.000 0.367 147 H C -1.828 173.517 175.328 0.029 0.000 1.211 147 H CA -0.578 55.471 56.048 0.001 0.000 1.139 147 H CB 1.803 31.544 29.762 -0.035 0.000 1.838 147 H HN 0.574 nan 8.280 nan 0.000 0.550 148 L N 2.360 123.671 121.223 0.146 0.000 2.470 148 L HA 0.455 4.795 4.340 -0.000 0.000 0.268 148 L C -2.018 174.896 176.870 0.074 0.000 0.964 148 L CA -0.493 54.408 54.840 0.101 0.000 0.839 148 L CB 1.639 43.750 42.059 0.088 0.000 1.276 148 L HN 0.384 nan 8.230 nan 0.000 0.403 149 L N 3.668 124.931 121.223 0.067 0.000 2.381 149 L HA 0.628 4.968 4.340 -0.000 0.000 0.268 149 L C -0.615 176.303 176.870 0.080 0.000 0.997 149 L CA -0.170 54.704 54.840 0.057 0.000 0.818 149 L CB 2.063 44.141 42.059 0.032 0.000 1.310 149 L HN 0.728 nan 8.230 nan 0.000 0.416 150 E N 2.490 122.742 120.200 0.087 0.000 2.176 150 E HA 0.344 4.694 4.350 -0.000 0.000 0.267 150 E C -1.863 174.821 176.600 0.140 0.000 0.893 150 E CA -0.608 55.852 56.400 0.100 0.000 0.761 150 E CB 1.363 31.101 29.700 0.063 0.000 1.133 150 E HN 0.402 nan 8.360 nan 0.000 0.409 151 F N 4.179 124.133 119.950 0.006 0.000 2.458 151 F HA 0.412 4.939 4.527 -0.000 0.000 0.336 151 F C -1.026 174.777 175.800 0.005 0.000 1.114 151 F CA -0.486 57.513 58.000 -0.001 0.000 0.987 151 F CB 1.322 40.310 39.000 -0.020 0.000 1.130 151 F HN 0.306 nan 8.300 nan 0.000 0.458 152 Q N 6.809 126.084 119.800 -0.876 0.000 2.365 152 Q HA 0.318 4.658 4.340 -0.000 0.000 0.269 152 Q C -2.223 173.181 176.000 -0.993 0.000 1.061 152 Q CA -2.191 53.158 55.803 -0.757 0.000 0.816 152 Q CB 1.826 30.374 28.738 -0.317 0.000 1.325 152 Q HN 0.421 nan 8.270 nan 0.000 0.446 153 P HA -0.191 nan 4.420 nan 0.000 0.221 153 P C 1.038 178.255 177.300 -0.138 0.000 1.141 153 P CA 1.531 64.471 63.100 -0.267 0.000 0.794 153 P CB 0.315 31.978 31.700 -0.063 0.000 0.764 154 S N -2.392 113.204 115.700 -0.173 0.000 2.447 154 S HA 0.062 4.532 4.470 -0.000 0.000 0.233 154 S C 1.805 176.371 174.600 -0.057 0.000 1.006 154 S CA 0.989 59.135 58.200 -0.090 0.000 0.957 154 S CB -1.078 62.069 63.200 -0.089 0.000 0.773 154 S HN 0.296 nan 8.310 nan 0.000 0.507 155 G N 1.029 109.774 108.800 -0.092 0.000 2.201 155 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.212 155 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.212 155 G C -0.248 174.666 174.900 0.024 0.000 0.994 155 G CA -0.298 44.818 45.100 0.026 0.000 0.644 155 G HN 0.467 nan 8.290 nan 0.000 0.508 156 N N 0.734 119.401 118.700 -0.055 0.000 2.470 156 N HA 0.445 5.185 4.740 -0.000 0.000 0.268 156 N C -0.290 175.224 175.510 0.007 0.000 1.136 156 N CA 0.417 53.454 53.050 -0.022 0.000 0.961 156 N CB 1.987 40.448 38.487 -0.043 0.000 1.067 156 N HN 0.169 nan 8.380 nan 0.000 0.468 157 V N 1.982 121.941 119.914 0.076 0.000 2.588 157 V HA 0.463 4.583 4.120 -0.000 0.000 0.304 157 V C 0.072 176.214 176.094 0.079 0.000 1.042 157 V CA -0.583 61.789 62.300 0.119 0.000 0.877 157 V CB 2.083 34.020 31.823 0.190 0.000 0.996 157 V HN 0.571 nan 8.190 nan 0.000 0.425 158 T N 3.298 117.890 114.554 0.064 0.000 2.886 158 T HA 0.399 4.749 4.350 -0.000 0.000 0.292 158 T C -0.789 173.932 174.700 0.035 0.000 1.012 158 T CA -0.516 61.609 62.100 0.042 0.000 0.982 158 T CB 2.106 70.990 68.868 0.028 0.000 1.018 158 T HN 0.780 nan 8.240 nan 0.000 0.451 159 E N 2.872 123.081 120.200 0.015 0.000 2.174 159 E HA 0.597 4.947 4.350 -0.000 0.000 0.282 159 E C -1.242 175.330 176.600 -0.047 0.000 0.992 159 E CA -0.492 55.906 56.400 -0.003 0.000 0.803 159 E CB 0.560 30.256 29.700 -0.005 0.000 1.090 159 E HN 0.418 nan 8.360 nan 0.000 0.396 160 L N 3.103 124.300 121.223 -0.043 0.000 2.359 160 L HA 0.299 4.639 4.340 -0.000 0.000 0.256 160 L C 0.021 176.853 176.870 -0.063 0.000 1.026 160 L CA -0.833 53.971 54.840 -0.061 0.000 0.828 160 L CB 0.871 42.951 42.059 0.035 0.000 1.406 160 L HN 0.576 nan 8.230 nan 0.000 0.413 161 Y N 0.377 120.700 120.300 0.039 0.000 2.421 161 Y HA 0.265 4.815 4.550 -0.000 0.000 0.292 161 Y C 1.305 177.230 175.900 0.042 0.000 1.136 161 Y CA 0.966 59.086 58.100 0.033 0.000 1.255 161 Y CB 0.045 38.517 38.460 0.020 0.000 0.991 161 Y HN 0.660 nan 8.280 nan 0.000 0.552 162 G N -2.269 106.641 108.800 0.184 0.000 2.356 162 G HA2 0.459 4.419 3.960 -0.000 0.000 0.294 162 G HA3 0.459 4.419 3.960 -0.000 0.000 0.294 162 G C -1.225 173.743 174.900 0.114 0.000 1.423 162 G CA -0.003 45.179 45.100 0.136 0.000 0.806 162 G HN -0.033 nan 8.290 nan 0.000 0.527 163 T N -2.067 112.548 114.554 0.101 0.000 2.622 163 T HA 0.748 5.098 4.350 -0.000 0.000 0.283 163 T C -1.652 173.097 174.700 0.082 0.000 1.950 163 T CA 0.823 62.975 62.100 0.088 0.000 0.947 163 T CB 0.707 69.620 68.868 0.074 0.000 2.084 163 T HN 2.511 nan 8.240 nan 0.000 0.463 164 A N 0.919 123.781 122.820 0.070 0.000 2.594 164 A HA 0.910 5.230 4.320 -0.000 0.000 0.295 164 A C -1.312 176.303 177.584 0.052 0.000 1.071 164 A CA -0.546 51.528 52.037 0.062 0.000 0.685 164 A CB 1.074 20.111 19.000 0.061 0.000 1.285 164 A HN 1.466 nan 8.150 nan 0.000 0.405 165 I N -1.919 118.680 120.570 0.048 0.000 3.102 165 I HA 0.959 5.129 4.170 -0.000 0.000 0.310 165 I C 0.254 176.395 176.117 0.040 0.000 1.246 165 I CA -0.434 60.891 61.300 0.041 0.000 0.979 165 I CB 2.026 40.051 38.000 0.042 0.000 1.267 165 I HN 2.145 nan 8.210 nan 0.000 0.451 166 G N 1.554 110.375 108.800 0.035 0.000 2.483 166 G HA2 0.375 4.335 3.960 -0.000 0.000 0.521 166 G HA3 0.375 4.335 3.960 -0.000 0.000 0.521 166 G C -0.489 174.429 174.900 0.029 0.000 1.278 166 G CA -0.367 44.753 45.100 0.034 0.000 0.965 166 G HN 1.628 nan 8.290 nan 0.000 0.504 167 A N -0.183 122.653 122.820 0.027 0.000 2.520 167 A HA 0.613 4.933 4.320 -0.000 0.000 0.245 167 A C 1.548 179.147 177.584 0.024 0.000 1.072 167 A CA 1.586 53.637 52.037 0.024 0.000 0.761 167 A CB -0.351 18.662 19.000 0.022 0.000 1.004 167 A HN 2.029 nan 8.150 nan 0.000 0.499 168 R N 0.726 121.239 120.500 0.023 0.000 3.994 168 R HA -0.257 4.083 4.340 -0.000 0.000 0.403 168 R C 1.609 177.925 176.300 0.027 0.000 1.126 168 R CA 1.176 57.289 56.100 0.023 0.000 1.143 168 R CB -2.699 27.613 30.300 0.020 0.000 1.695 168 R HN 1.209 nan 8.270 nan 0.000 0.555 169 S N 0.544 116.262 115.700 0.030 0.000 2.400 169 S HA -0.359 4.111 4.470 -0.000 0.000 0.234 169 S C 1.768 176.393 174.600 0.042 0.000 1.049 169 S CA 1.694 59.915 58.200 0.036 0.000 1.039 169 S CB -0.177 63.045 63.200 0.036 0.000 0.856 169 S HN 0.437 nan 8.310 nan 0.000 0.465 170 Q N 2.138 121.961 119.800 0.038 0.000 2.248 170 Q HA -0.000 4.340 4.340 -0.000 0.000 0.208 170 Q C 1.939 177.971 176.000 0.052 0.000 0.984 170 Q CA 1.810 57.638 55.803 0.042 0.000 0.875 170 Q CB -1.371 27.388 28.738 0.035 0.000 0.910 170 Q HN 0.684 nan 8.270 nan 0.000 0.433 171 G N -0.214 108.615 108.800 0.048 0.000 2.524 171 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.215 171 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.215 171 G C 1.449 176.404 174.900 0.091 0.000 1.239 171 G CA 1.330 46.464 45.100 0.056 0.000 0.798 171 G HN 0.540 nan 8.290 nan 0.000 0.557 172 A N 0.558 123.423 122.820 0.074 0.000 1.908 172 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 172 A C 2.242 179.929 177.584 0.170 0.000 1.181 172 A CA 2.335 54.441 52.037 0.116 0.000 0.627 172 A CB -0.508 18.525 19.000 0.055 0.000 0.818 172 A HN 0.430 nan 8.150 nan 0.000 0.445 173 K N -0.973 119.493 120.400 0.111 0.000 2.103 173 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 173 K C 1.937 178.593 176.600 0.092 0.000 1.048 173 K CA 1.951 58.296 56.287 0.097 0.000 0.930 173 K CB -0.238 32.303 32.500 0.068 0.000 0.716 173 K HN 0.526 nan 8.250 nan 0.000 0.444 174 T N -0.266 114.344 114.554 0.094 0.000 2.809 174 T HA -0.139 4.211 4.350 -0.000 0.000 0.260 174 T C 1.371 176.114 174.700 0.072 0.000 1.039 174 T CA 1.168 63.310 62.100 0.070 0.000 1.141 174 T CB -0.509 68.397 68.868 0.064 0.000 0.869 174 T HN 0.360 nan 8.240 nan 0.000 0.437 175 Y N 2.395 122.704 120.300 0.015 0.000 2.040 175 Y HA -0.234 4.316 4.550 -0.000 0.000 0.275 175 Y C 2.005 177.912 175.900 0.012 0.000 1.171 175 Y CA 1.395 59.503 58.100 0.012 0.000 1.123 175 Y CB -0.736 37.732 38.460 0.013 0.000 0.963 175 Y HN 0.092 nan 8.280 nan 0.000 0.493 176 L N 0.277 121.513 121.223 0.021 0.000 2.042 176 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 176 L C 2.580 179.376 176.870 -0.124 0.000 1.076 176 L CA 1.972 56.767 54.840 -0.074 0.000 0.749 176 L CB -0.765 41.365 42.059 0.118 0.000 0.893 176 L HN 0.352 nan 8.230 nan 0.000 0.432 177 E N -0.386 119.784 120.200 -0.049 0.000 2.273 177 E HA -0.260 4.090 4.350 -0.000 0.000 0.198 177 E C 2.318 178.864 176.600 -0.091 0.000 1.002 177 E CA 0.927 57.301 56.400 -0.043 0.000 0.828 177 E CB 0.179 29.876 29.700 -0.005 0.000 0.747 177 E HN 0.194 nan 8.360 nan 0.000 0.491 178 R N 0.009 120.416 120.500 -0.156 0.000 2.087 178 R HA 0.077 4.417 4.340 -0.000 0.000 0.213 178 R C 1.034 177.198 176.300 -0.225 0.000 1.137 178 R CA 0.861 56.861 56.100 -0.167 0.000 1.022 178 R CB -0.599 29.604 30.300 -0.163 0.000 0.920 178 R HN 0.083 nan 8.270 nan 0.000 0.451 179 T N 0.858 115.181 114.554 -0.385 0.000 2.905 179 T HA 0.053 4.403 4.350 -0.000 0.000 0.400 179 T C 1.122 175.695 174.700 -0.211 0.000 1.098 179 T CA 0.904 62.775 62.100 -0.381 0.000 1.095 179 T CB 0.153 68.587 68.868 -0.723 0.000 1.281 179 T HN 0.361 nan 8.240 nan 0.000 0.515 180 I N -2.027 118.525 120.570 -0.029 0.000 2.845 180 I HA -0.093 4.077 4.170 -0.000 0.000 0.343 180 I C 0.779 176.897 176.117 0.002 0.000 0.538 180 I CA 0.578 61.870 61.300 -0.012 0.000 0.829 180 I CB -0.544 37.389 38.000 -0.113 0.000 3.964 180 I HN 0.492 nan 8.210 nan 0.000 1.051 181 K N 0.770 121.163 120.400 -0.012 0.000 2.372 181 K HA 0.463 4.783 4.320 -0.000 0.000 0.200 181 K C 0.429 177.030 176.600 0.002 0.000 1.022 181 K CA 0.031 56.316 56.287 -0.004 0.000 1.125 181 K CB 0.347 32.837 32.500 -0.016 0.000 0.855 181 K HN 0.289 nan 8.250 nan 0.000 0.524 182 I N 3.050 123.622 120.570 0.003 0.000 2.270 182 I HA 0.020 4.190 4.170 -0.000 0.000 0.294 182 I C -0.656 175.456 176.117 -0.009 0.000 1.164 182 I CA 0.023 61.317 61.300 -0.009 0.000 1.680 182 I CB -0.329 37.662 38.000 -0.016 0.000 1.494 182 I HN -0.055 nan 8.210 nan 0.000 0.767 183 D N 4.085 124.490 120.400 0.007 0.000 2.198 183 D HA 0.316 4.956 4.640 -0.000 0.000 0.245 183 D C 1.115 177.421 176.300 0.010 0.000 1.079 183 D CA 0.124 54.145 54.000 0.034 0.000 0.854 183 D CB 1.939 42.770 40.800 0.052 0.000 1.148 183 D HN 0.644 nan 8.370 nan 0.000 0.456 184 G N 2.786 111.598 108.800 0.020 0.000 2.155 184 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.257 184 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.257 184 G C 0.306 175.163 174.900 -0.071 0.000 0.983 184 G CA 0.099 45.206 45.100 0.012 0.000 0.676 184 G HN 0.638 nan 8.290 nan 0.000 0.528 185 N N 0.210 118.810 118.700 -0.167 0.000 2.690 185 N HA 0.389 5.129 4.740 -0.000 0.000 0.255 185 N C -0.784 174.579 175.510 -0.245 0.000 1.195 185 N CA -1.393 51.569 53.050 -0.147 0.000 0.790 185 N CB 1.581 40.023 38.487 -0.075 0.000 1.216 185 N HN 0.015 nan 8.380 nan 0.000 0.528 186 P HA -0.158 nan 4.420 nan 0.000 0.212 186 P C 0.408 177.641 177.300 -0.113 0.000 1.178 186 P CA 1.355 64.278 63.100 -0.295 0.000 0.915 186 P CB 0.349 31.974 31.700 -0.124 0.000 0.788 187 D N -0.242 120.153 120.400 -0.009 0.000 2.149 187 D HA -0.188 4.452 4.640 -0.000 0.000 0.194 187 D C 2.042 178.384 176.300 0.071 0.000 1.001 187 D CA 1.086 55.161 54.000 0.124 0.000 0.849 187 D CB -0.555 40.352 40.800 0.177 0.000 0.939 187 D HN 0.310 nan 8.370 nan 0.000 0.449 188 E N 0.255 120.460 120.200 0.009 0.000 2.031 188 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 188 E C 2.452 179.048 176.600 -0.006 0.000 0.994 188 E CA 0.269 56.673 56.400 0.007 0.000 0.800 188 E CB -0.457 29.236 29.700 -0.012 0.000 0.752 188 E HN 0.327 nan 8.360 nan 0.000 0.447 189 L N 0.892 122.091 121.223 -0.041 0.000 2.043 189 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 189 L C 2.535 179.381 176.870 -0.041 0.000 1.075 189 L CA 1.040 55.863 54.840 -0.028 0.000 0.752 189 L CB -0.303 41.731 42.059 -0.041 0.000 0.891 189 L HN 0.166 nan 8.230 nan 0.000 0.432 190 I N -0.383 120.126 120.570 -0.102 0.000 2.118 190 I HA -0.398 3.772 4.170 -0.000 0.000 0.241 190 I C 2.591 178.640 176.117 -0.114 0.000 1.070 190 I CA 1.523 62.701 61.300 -0.203 0.000 1.327 190 I CB -0.375 37.314 38.000 -0.519 0.000 1.034 190 I HN 0.256 nan 8.210 nan 0.000 0.405 191 K N 0.751 121.140 120.400 -0.018 0.000 2.015 191 K HA -0.266 4.054 4.320 -0.000 0.000 0.216 191 K C 2.242 178.856 176.600 0.024 0.000 1.052 191 K CA 1.942 58.257 56.287 0.046 0.000 0.937 191 K CB -0.407 32.138 32.500 0.075 0.000 0.719 191 K HN 0.364 nan 8.250 nan 0.000 0.446 192 A N 1.022 123.867 122.820 0.042 0.000 1.917 192 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 192 A C 2.381 180.009 177.584 0.073 0.000 1.182 192 A CA 2.287 54.382 52.037 0.097 0.000 0.633 192 A CB -1.359 17.703 19.000 0.104 0.000 0.819 192 A HN 0.517 nan 8.150 nan 0.000 0.448 193 G N -0.581 108.233 108.800 0.023 0.000 2.433 193 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.216 193 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.216 193 G C 1.536 176.409 174.900 -0.045 0.000 1.186 193 G CA 1.390 46.491 45.100 0.001 0.000 0.779 193 G HN 0.366 nan 8.290 nan 0.000 0.543 194 V N 0.754 120.635 119.914 -0.054 0.000 2.282 194 V HA -0.242 3.878 4.120 -0.000 0.000 0.249 194 V C 2.565 178.592 176.094 -0.112 0.000 1.057 194 V CA 2.459 64.724 62.300 -0.059 0.000 1.032 194 V CB -0.630 31.183 31.823 -0.017 0.000 0.645 194 V HN 0.545 nan 8.190 nan 0.000 0.447 195 E N 0.052 120.166 120.200 -0.142 0.000 2.033 195 E HA -0.275 4.075 4.350 -0.000 0.000 0.199 195 E C 2.310 178.582 176.600 -0.547 0.000 1.011 195 E CA 1.620 57.851 56.400 -0.281 0.000 0.815 195 E CB -0.395 29.170 29.700 -0.225 0.000 0.755 195 E HN 0.542 nan 8.360 nan 0.000 0.451 196 A N 1.095 123.515 122.820 -0.667 0.000 1.903 196 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 196 A C 2.287 179.709 177.584 -0.271 0.000 1.191 196 A CA 1.796 53.460 52.037 -0.622 0.000 0.638 196 A CB -0.878 18.088 19.000 -0.056 0.000 0.823 196 A HN 0.501 nan 8.150 nan 0.000 0.451 197 I N -0.204 120.274 120.570 -0.153 0.000 2.286 197 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 197 I C 2.202 178.266 176.117 -0.089 0.000 1.115 197 I CA 1.611 62.862 61.300 -0.080 0.000 1.392 197 I CB -0.017 37.957 38.000 -0.043 0.000 1.065 197 I HN 0.282 nan 8.210 nan 0.000 0.418 198 S N 0.024 115.647 115.700 -0.129 0.000 2.474 198 S HA -0.203 4.267 4.470 -0.000 0.000 0.235 198 S C 1.693 176.235 174.600 -0.096 0.000 0.997 198 S CA 0.713 58.853 58.200 -0.099 0.000 0.949 198 S CB -0.172 62.968 63.200 -0.101 0.000 0.766 198 S HN 0.428 nan 8.310 nan 0.000 0.517 199 Q N 1.187 120.903 119.800 -0.140 0.000 2.437 199 Q HA 0.152 4.492 4.340 -0.000 0.000 0.210 199 Q C 0.923 176.909 176.000 -0.022 0.000 0.972 199 Q CA 0.618 56.373 55.803 -0.080 0.000 0.903 199 Q CB -0.084 28.605 28.738 -0.081 0.000 0.967 199 Q HN 0.355 nan 8.270 nan 0.000 0.486 200 S N -0.652 115.035 115.700 -0.021 0.000 2.651 200 S HA 0.329 4.799 4.470 -0.000 0.000 0.246 200 S C -0.107 174.495 174.600 0.003 0.000 1.039 200 S CA -0.284 57.917 58.200 0.002 0.000 1.013 200 S CB 0.313 63.519 63.200 0.011 0.000 0.861 200 S HN 0.159 nan 8.310 nan 0.000 0.485 201 L N 0.465 121.686 121.223 -0.004 0.000 2.400 201 L HA 0.603 4.943 4.340 -0.000 0.000 0.264 201 L C 1.280 178.154 176.870 0.007 0.000 1.061 201 L CA -0.581 54.260 54.840 0.003 0.000 0.799 201 L CB 1.075 43.132 42.059 -0.004 0.000 1.240 201 L HN 0.093 nan 8.230 nan 0.000 0.461 202 R N -0.870 119.637 120.500 0.011 0.000 3.464 202 R HA -0.020 4.320 4.340 -0.000 0.000 0.053 202 R C 0.807 177.116 176.300 0.014 0.000 0.786 202 R CA 0.009 56.116 56.100 0.012 0.000 2.479 202 R CB -0.276 30.031 30.300 0.013 0.000 1.406 202 R HN 0.735 nan 8.270 nan 0.000 0.473 203 D N 0.919 121.330 120.400 0.019 0.000 2.349 203 D HA -0.177 4.463 4.640 -0.000 0.000 0.215 203 D C 0.319 176.633 176.300 0.024 0.000 1.075 203 D CA 2.216 56.231 54.000 0.024 0.000 0.934 203 D CB 0.288 41.108 40.800 0.034 0.000 1.234 203 D HN 0.294 nan 8.370 nan 0.000 0.492 207 L N 1.904 123.124 121.223 -0.006 0.000 2.490 207 L HA 0.421 4.761 4.340 -0.000 0.000 0.274 207 L C 0.770 177.622 176.870 -0.029 0.000 1.201 207 L CA 0.119 54.951 54.840 -0.015 0.000 0.869 207 L CB -0.407 41.644 42.059 -0.014 0.000 1.123 207 L HN 0.834 nan 8.230 nan 0.000 0.484 208 D N 0.383 120.603 120.400 -0.300 0.000 8.262 208 D HA -0.326 4.314 4.640 -0.000 0.000 0.184 208 D C 1.426 177.147 176.300 -0.966 0.000 2.294 208 D CA 2.041 55.722 54.000 -0.531 0.000 0.537 208 D CB -0.367 40.098 40.800 -0.557 0.000 0.395 208 D HN 0.833 nan 8.370 nan 0.000 0.968 209 N N -0.629 117.652 118.700 -0.698 0.000 2.333 209 N HA 0.013 4.753 4.740 -0.000 0.000 0.178 209 N C 0.214 175.629 175.510 -0.158 0.000 1.018 209 N CA 0.195 52.966 53.050 -0.466 0.000 0.882 209 N CB 0.116 38.477 38.487 -0.209 0.000 0.984 209 N HN 0.191 nan 8.380 nan 0.000 0.434 210 L N 0.067 121.219 121.223 -0.118 0.000 2.379 210 L HA 0.471 4.811 4.340 -0.000 0.000 0.269 210 L C -0.484 176.380 176.870 -0.010 0.000 1.084 210 L CA -0.169 54.649 54.840 -0.037 0.000 0.802 210 L CB 1.581 43.630 42.059 -0.017 0.000 1.175 210 L HN -0.129 nan 8.230 nan 0.000 0.448 211 S N 4.351 120.059 115.700 0.013 0.000 2.720 211 S HA 0.711 5.181 4.470 -0.000 0.000 0.278 211 S C -1.056 173.555 174.600 0.018 0.000 1.172 211 S CA -0.555 57.663 58.200 0.029 0.000 1.019 211 S CB 0.381 63.606 63.200 0.042 0.000 1.049 211 S HN 0.482 nan 8.310 nan 0.000 0.483 212 I N 3.105 123.688 120.570 0.022 0.000 2.689 212 I HA 0.807 4.977 4.170 -0.000 0.000 0.299 212 I C -0.251 175.843 176.117 -0.038 0.000 1.059 212 I CA -0.968 60.323 61.300 -0.016 0.000 1.055 212 I CB 2.195 40.153 38.000 -0.070 0.000 1.243 212 I HN 0.718 nan 8.210 nan 0.000 0.425 213 A N 6.143 128.889 122.820 -0.124 0.000 2.486 213 A HA 0.859 5.179 4.320 -0.000 0.000 0.300 213 A C -1.462 175.918 177.584 -0.340 0.000 1.048 213 A CA -0.470 51.363 52.037 -0.340 0.000 0.696 213 A CB 2.001 20.740 19.000 -0.436 0.000 1.278 213 A HN 0.717 nan 8.150 nan 0.000 0.405 214 I N 1.754 122.060 120.570 -0.441 0.000 2.686 214 I HA 0.760 4.930 4.170 -0.000 0.000 0.295 214 I C -1.662 174.287 176.117 -0.280 0.000 1.114 214 I CA -0.939 60.221 61.300 -0.233 0.000 1.038 214 I CB 2.015 40.008 38.000 -0.011 0.000 1.238 214 I HN 0.636 nan 8.210 nan 0.000 0.420 215 V N 6.300 126.153 119.914 -0.102 0.000 2.925 215 V HA 1.047 5.167 4.120 -0.000 0.000 0.311 215 V C -0.443 175.604 176.094 -0.077 0.000 1.104 215 V CA 0.401 62.689 62.300 -0.019 0.000 0.954 215 V CB 1.858 33.790 31.823 0.183 0.000 1.022 215 V HN 1.045 nan 8.190 nan 0.000 0.427 216 G N 3.359 112.004 108.800 -0.257 0.000 2.342 216 G HA2 0.262 4.222 3.960 -0.000 0.000 0.297 216 G HA3 0.262 4.222 3.960 -0.000 0.000 0.297 216 G C -0.164 174.079 174.900 -1.095 0.000 1.313 216 G CA 0.047 44.715 45.100 -0.720 0.000 0.830 216 G HN 0.862 nan 8.290 nan 0.000 0.506 217 K N -0.913 118.542 120.400 -1.575 0.000 2.007 217 K HA -0.207 4.113 4.320 -0.000 0.000 0.231 217 K C 0.503 176.761 176.600 -0.570 0.000 1.044 217 K CA 2.443 57.997 56.287 -1.222 0.000 0.996 217 K CB -0.065 32.110 32.500 -0.541 0.000 0.738 217 K HN 0.393 nan 8.250 nan 0.000 0.447 218 D N -0.149 120.039 120.400 -0.354 0.000 2.755 218 D HA 0.127 4.767 4.640 -0.000 0.000 0.257 218 D C -0.994 175.228 176.300 -0.129 0.000 1.291 218 D CA 0.210 54.108 54.000 -0.170 0.000 0.836 218 D CB 1.085 41.835 40.800 -0.083 0.000 1.059 218 D HN 0.090 nan 8.370 nan 0.000 0.486 219 T N 2.271 116.709 114.554 -0.192 0.000 2.906 219 T HA 0.327 4.677 4.350 -0.000 0.000 0.302 219 T C -2.670 171.986 174.700 -0.072 0.000 1.002 219 T CA -1.273 60.765 62.100 -0.104 0.000 0.988 219 T CB 2.896 71.707 68.868 -0.096 0.000 0.972 219 T HN -0.069 nan 8.240 nan 0.000 0.447 220 P HA 0.262 nan 4.420 nan 0.000 0.279 220 P C -0.140 177.193 177.300 0.054 0.000 1.239 220 P CA -0.705 62.421 63.100 0.044 0.000 0.789 220 P CB 0.652 32.379 31.700 0.045 0.000 0.933 221 F N 3.603 123.536 119.950 -0.028 0.000 2.392 221 F HA -0.029 4.498 4.527 -0.000 0.000 0.385 221 F C 0.146 175.886 175.800 -0.099 0.000 1.032 221 F CA 1.041 59.011 58.000 -0.050 0.000 1.008 221 F CB -0.511 38.467 39.000 -0.037 0.000 0.915 221 F HN 0.203 nan 8.300 nan 0.000 0.532 222 T N 5.428 119.741 114.554 -0.403 0.000 2.841 222 T HA 0.571 4.921 4.350 -0.000 0.000 0.283 222 T C -0.190 174.096 174.700 -0.690 0.000 1.000 222 T CA -0.853 60.985 62.100 -0.436 0.000 0.977 222 T CB 1.723 70.325 68.868 -0.443 0.000 0.979 222 T HN 0.410 nan 8.240 nan 0.000 0.446 223 I N 3.247 123.542 120.570 -0.458 0.000 2.304 223 I HA 0.282 4.452 4.170 -0.000 0.000 0.291 223 I C -0.916 175.001 176.117 -0.333 0.000 1.018 223 I CA -0.837 60.260 61.300 -0.339 0.000 1.260 223 I CB 0.563 38.518 38.000 -0.075 0.000 1.390 223 I HN 0.632 nan 8.210 nan 0.000 0.475 224 Y N 4.628 124.900 120.300 -0.046 0.000 2.331 224 Y HA 0.445 4.995 4.550 -0.000 0.000 0.338 224 Y C -0.182 175.717 175.900 -0.002 0.000 0.976 224 Y CA -0.937 57.156 58.100 -0.011 0.000 1.137 224 Y CB 0.900 39.357 38.460 -0.006 0.000 1.172 224 Y HN 0.410 nan 8.280 nan 0.000 0.478 225 D N 1.116 121.617 120.400 0.167 0.000 2.879 225 D HA 0.483 5.123 4.640 -0.000 0.000 0.236 225 D C 0.678 177.021 176.300 0.071 0.000 1.171 225 D CA 0.612 54.667 54.000 0.092 0.000 0.868 225 D CB 2.307 43.145 40.800 0.062 0.000 1.598 225 D HN 0.698 nan 8.370 nan 0.000 0.497 226 G N 3.045 111.864 108.800 0.032 0.000 2.634 226 G HA2 -0.454 3.506 3.960 -0.000 0.000 0.318 226 G HA3 -0.454 3.506 3.960 -0.000 0.000 0.318 226 G C 1.142 176.051 174.900 0.015 0.000 1.207 226 G CA 1.191 46.294 45.100 0.005 0.000 0.987 226 G HN 0.540 nan 8.290 nan 0.000 0.547 227 E N 0.539 120.747 120.200 0.013 0.000 2.271 227 E HA -0.063 4.287 4.350 -0.000 0.000 0.209 227 E C 2.655 179.257 176.600 0.004 0.000 1.046 227 E CA 2.753 59.157 56.400 0.006 0.000 0.840 227 E CB -0.496 29.213 29.700 0.014 0.000 0.738 227 E HN 1.115 nan 8.360 nan 0.000 0.470 228 A N 0.113 122.953 122.820 0.033 0.000 2.195 228 A HA 0.103 4.423 4.320 -0.000 0.000 0.210 228 A C 2.024 179.621 177.584 0.021 0.000 1.165 228 A CA 0.561 52.608 52.037 0.017 0.000 0.806 228 A CB 0.028 19.076 19.000 0.079 0.000 0.847 228 A HN 0.212 nan 8.150 nan 0.000 0.482 229 V N -3.610 116.350 119.914 0.078 0.000 3.649 229 V HA 0.326 4.446 4.120 -0.000 0.000 0.275 229 V C 2.089 178.232 176.094 0.082 0.000 1.281 229 V CA 0.770 63.185 62.300 0.192 0.000 1.143 229 V CB -0.895 31.019 31.823 0.151 0.000 0.892 229 V HN 0.366 nan 8.190 nan 0.000 0.441 230 A N 2.834 125.639 122.820 -0.025 0.000 1.915 230 A HA -0.281 4.039 4.320 -0.000 0.000 0.220 230 A C 2.213 179.717 177.584 -0.134 0.000 1.198 230 A CA 2.684 54.680 52.037 -0.068 0.000 0.647 230 A CB -0.657 18.298 19.000 -0.075 0.000 0.825 230 A HN 0.717 nan 8.150 nan 0.000 0.456 231 K N -0.865 119.366 120.400 -0.283 0.000 2.515 231 K HA -0.113 4.207 4.320 -0.000 0.000 0.196 231 K C 0.635 176.955 176.600 -0.466 0.000 1.038 231 K CA 1.333 57.370 56.287 -0.417 0.000 0.967 231 K CB -0.480 31.678 32.500 -0.570 0.000 0.780 231 K HN 0.652 nan 8.250 nan 0.000 0.483 232 Y N 0.855 121.112 120.300 -0.072 0.000 2.458 232 Y HA 0.332 4.882 4.550 -0.000 0.000 0.256 232 Y C 1.116 176.985 175.900 -0.052 0.000 1.159 232 Y CA -0.842 57.220 58.100 -0.064 0.000 1.261 232 Y CB 0.227 38.646 38.460 -0.069 0.000 1.119 232 Y HN -0.140 nan 8.280 nan 0.000 0.524 233 I N 0.000 120.598 120.570 0.047 0.000 2.984 233 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 233 I CA 0.000 61.312 61.300 0.020 0.000 1.566 233 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 233 I HN 0.000 nan 8.210 nan 0.000 0.494