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 2iaa_1_A DATA FIRST_RESID 29 DATA SEQUENCE PREVLTGGHS VSAPQENRIY VMDSVFMHLT ESRVHVYDYT NGKFLGMVPT DATA SEQUENCE AFNGHVQVSN DGKKIYTMTT YHERITRGKR SDVVEVWDAD KLTFEKEISL DATA SEQUENCE PPKRVQGLNY DGLFRQTTDG KFIVLQNASP ATSIGIVDVA KGDYVEDVTA DATA SEQUENCE AAGcWSVIPQ PNRPRSFMTI cGDGGLLTIN LGEDGKVASQ SRSKQMFSVK DATA SEQUENCE DDPIFIAPAL DKDKAHFVSY YGNVYSADFS GDEVKVDGPW SLLNDEDKAK DATA SEQUENCE NWVPGGYNLV GLHRASGRMY VFMHPDGKEG THKFPAAEIW VMDTKTKQRV DATA SEQUENCE ARIPGRDALS MTIDQQRNLM LTLDGGNVNV YDISQPEPKL LRTIEGAAEA DATA SEQUENCE SLQVQFHPV 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 29 P HA 0.000 nan 4.420 nan 0.000 0.216 29 P C 0.000 177.305 177.300 0.008 0.000 1.155 29 P CA 0.000 63.104 63.100 0.006 0.000 0.800 29 P CB 0.000 31.704 31.700 0.007 0.000 0.726 30 R N 1.622 122.126 120.500 0.007 0.000 2.073 30 R HA -0.025 4.315 4.340 -0.000 0.000 0.234 30 R C 0.313 176.619 176.300 0.010 0.000 1.134 30 R CA 1.677 57.782 56.100 0.008 0.000 0.952 30 R CB 0.039 30.343 30.300 0.006 0.000 0.850 30 R HN 0.586 nan 8.270 nan 0.000 0.433 31 E N 0.599 120.805 120.200 0.009 0.000 2.290 31 E HA 0.196 4.546 4.350 -0.000 0.000 0.277 31 E C -1.149 175.461 176.600 0.015 0.000 1.035 31 E CA -0.079 56.328 56.400 0.012 0.000 0.873 31 E CB 1.651 31.356 29.700 0.009 0.000 1.029 31 E HN 0.112 nan 8.360 nan 0.000 0.419 32 V N 4.833 124.760 119.914 0.022 0.000 2.668 32 V HA 0.250 4.370 4.120 -0.000 0.000 0.304 32 V C -1.126 174.991 176.094 0.038 0.000 1.071 32 V CA -1.062 61.254 62.300 0.026 0.000 0.894 32 V CB 1.623 33.460 31.823 0.024 0.000 1.008 32 V HN 0.547 nan 8.190 nan 0.000 0.425 33 L N 7.014 128.260 121.223 0.038 0.000 2.462 33 L HA 0.697 5.037 4.340 -0.000 0.000 0.272 33 L C 0.494 177.406 176.870 0.071 0.000 1.166 33 L CA 1.471 56.343 54.840 0.053 0.000 0.880 33 L CB 1.001 43.086 42.059 0.042 0.000 1.142 33 L HN 1.062 nan 8.230 nan 0.000 0.473 34 T N 1.847 116.474 114.554 0.122 0.000 2.916 34 T HA 0.920 5.270 4.350 -0.000 0.000 0.292 34 T C -0.003 174.800 174.700 0.172 0.000 1.055 34 T CA -0.232 61.946 62.100 0.130 0.000 1.009 34 T CB 1.629 70.586 68.868 0.148 0.000 1.118 34 T HN 0.777 nan 8.240 nan 0.000 0.497 35 G N -1.075 107.734 108.800 0.014 0.000 3.217 35 G HA2 0.602 4.562 3.960 -0.000 0.000 0.213 35 G HA3 0.602 4.562 3.960 -0.000 0.000 0.213 35 G C 0.821 175.556 174.900 -0.275 0.000 1.294 35 G CA -0.481 44.617 45.100 -0.002 0.000 0.987 35 G HN 1.975 nan 8.290 nan 0.000 0.584 36 G N -1.213 107.502 108.800 -0.141 0.000 2.168 36 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.257 36 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.257 36 G C 0.378 175.148 174.900 -0.216 0.000 0.997 36 G CA 0.636 45.638 45.100 -0.164 0.000 0.708 36 G HN 0.776 nan 8.290 nan 0.000 0.520 37 H N 0.256 119.344 119.070 0.031 0.000 2.547 37 H HA 0.541 5.097 4.556 -0.000 0.000 0.362 37 H C 0.456 175.800 175.328 0.026 0.000 1.181 37 H CA 0.518 56.581 56.048 0.024 0.000 1.376 37 H CB 1.374 31.147 29.762 0.018 0.000 1.488 37 H HN 0.217 nan 8.280 nan 0.000 0.583 38 S N 0.484 116.274 115.700 0.150 0.000 2.687 38 S HA 0.184 4.654 4.470 -0.000 0.000 0.283 38 S C 0.159 174.795 174.600 0.060 0.000 1.170 38 S CA -0.906 57.345 58.200 0.086 0.000 1.008 38 S CB 1.643 64.878 63.200 0.058 0.000 1.026 38 S HN 0.303 nan 8.310 nan 0.000 0.541 39 V N 3.291 123.223 119.914 0.030 0.000 2.584 39 V HA -0.043 4.077 4.120 -0.000 0.000 0.303 39 V C 1.707 177.787 176.094 -0.024 0.000 1.035 39 V CA 0.734 63.025 62.300 -0.014 0.000 1.172 39 V CB 0.616 32.420 31.823 -0.031 0.000 0.896 39 V HN 1.146 nan 8.190 nan 0.000 0.486 40 S N 3.628 119.304 115.700 -0.041 0.000 2.442 40 S HA 0.048 4.518 4.470 -0.000 0.000 0.236 40 S C 0.804 175.376 174.600 -0.048 0.000 1.007 40 S CA 0.540 58.716 58.200 -0.041 0.000 0.965 40 S CB -0.041 63.128 63.200 -0.051 0.000 0.773 40 S HN 1.121 nan 8.310 nan 0.000 0.504 41 A N 2.546 125.328 122.820 -0.063 0.000 2.320 41 A HA 0.752 5.072 4.320 -0.000 0.000 0.334 41 A C -2.529 175.014 177.584 -0.067 0.000 1.147 41 A CA -2.352 49.645 52.037 -0.067 0.000 0.820 41 A CB 0.658 19.608 19.000 -0.083 0.000 1.218 41 A HN 0.308 nan 8.150 nan 0.000 0.482 42 P HA 0.028 nan 4.420 nan 0.000 0.270 42 P C 0.160 177.404 177.300 -0.094 0.000 1.223 42 P CA 0.147 63.209 63.100 -0.064 0.000 0.785 42 P CB 0.616 32.289 31.700 -0.044 0.000 0.923 43 Q N 0.762 120.472 119.800 -0.150 0.000 2.135 43 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 43 Q C 1.860 177.772 176.000 -0.148 0.000 0.981 43 Q CA 1.609 57.214 55.803 -0.330 0.000 0.856 43 Q CB -0.149 28.267 28.738 -0.537 0.000 0.902 43 Q HN 0.616 nan 8.270 nan 0.000 0.425 44 E N 0.351 120.543 120.200 -0.013 0.000 2.401 44 E HA -0.171 4.178 4.350 -0.000 0.000 0.199 44 E C 0.608 177.342 176.600 0.224 0.000 1.023 44 E CA 0.909 57.383 56.400 0.123 0.000 0.859 44 E CB -0.127 29.631 29.700 0.096 0.000 0.780 44 E HN 0.313 nan 8.360 nan 0.000 0.523 45 N N 0.483 119.242 118.700 0.099 0.000 2.299 45 N HA 0.070 4.810 4.740 -0.000 0.000 0.187 45 N C -0.047 175.553 175.510 0.149 0.000 1.099 45 N CA 0.055 53.115 53.050 0.016 0.000 0.867 45 N CB 0.350 38.753 38.487 -0.141 0.000 0.974 45 N HN 0.139 nan 8.380 nan 0.000 0.477 46 R N 0.780 121.374 120.500 0.157 0.000 2.459 46 R HA 0.527 4.867 4.340 -0.000 0.000 0.281 46 R C 0.114 176.497 176.300 0.138 0.000 1.050 46 R CA -0.351 55.788 56.100 0.066 0.000 1.055 46 R CB 1.192 31.453 30.300 -0.066 0.000 1.045 46 R HN 0.118 nan 8.270 nan 0.000 0.495 47 I N -1.811 118.689 120.570 -0.116 0.000 2.865 47 I HA 0.478 4.648 4.170 -0.000 0.000 0.302 47 I C -1.395 174.496 176.117 -0.377 0.000 1.140 47 I CA -1.357 59.867 61.300 -0.127 0.000 1.021 47 I CB 1.956 39.845 38.000 -0.186 0.000 1.233 47 I HN 0.392 nan 8.210 nan 0.000 0.427 48 Y N 3.437 123.750 120.300 0.022 0.000 2.328 48 Y HA 0.617 5.167 4.550 -0.000 0.000 0.336 48 Y C -0.336 175.579 175.900 0.025 0.000 0.960 48 Y CA -1.063 57.059 58.100 0.036 0.000 1.134 48 Y CB 2.110 40.580 38.460 0.017 0.000 1.166 48 Y HN 0.289 nan 8.280 nan 0.000 0.464 49 V N 5.282 125.290 119.914 0.158 0.000 2.328 49 V HA 0.215 4.335 4.120 -0.000 0.000 0.278 49 V C -0.044 176.078 176.094 0.046 0.000 1.021 49 V CA -0.756 61.609 62.300 0.108 0.000 0.838 49 V CB 1.043 32.968 31.823 0.170 0.000 0.999 49 V HN 0.714 nan 8.190 nan 0.000 0.447 50 M N 4.882 124.478 119.600 -0.006 0.000 2.264 50 M HA 0.288 4.768 4.480 -0.000 0.000 0.340 50 M C -0.284 175.941 176.300 -0.125 0.000 1.420 50 M CA -0.086 55.167 55.300 -0.078 0.000 1.254 50 M CB -0.112 32.435 32.600 -0.089 0.000 1.575 50 M HN 0.566 nan 8.290 nan 0.000 0.452 51 D N 2.204 122.496 120.400 -0.180 0.000 2.347 51 D HA 0.165 4.805 4.640 -0.000 0.000 0.235 51 D C 0.804 177.013 176.300 -0.151 0.000 1.149 51 D CA 0.143 54.044 54.000 -0.165 0.000 0.850 51 D CB 1.037 41.691 40.800 -0.242 0.000 1.061 51 D HN 0.736 nan 8.370 nan 0.000 0.487 52 S N 2.089 117.714 115.700 -0.124 0.000 2.428 52 S HA -0.100 4.370 4.470 -0.000 0.000 0.230 52 S C 1.106 175.675 174.600 -0.050 0.000 1.014 52 S CA 0.315 58.449 58.200 -0.110 0.000 0.957 52 S CB -0.333 62.811 63.200 -0.093 0.000 0.784 52 S HN 0.474 nan 8.310 nan 0.000 0.499 53 V N 1.856 121.762 119.914 -0.013 0.000 5.691 53 V HA -0.238 3.882 4.120 -0.000 0.000 0.288 53 V C 0.861 176.979 176.094 0.039 0.000 0.615 53 V CA 0.931 63.250 62.300 0.031 0.000 0.619 53 V CB -3.028 28.818 31.823 0.038 0.000 0.296 53 V HN 0.595 nan 8.190 nan 0.000 0.834 54 F N 0.539 120.426 119.950 -0.104 0.000 2.147 54 F HA -0.256 4.271 4.527 -0.000 0.000 0.301 54 F C 2.090 177.816 175.800 -0.122 0.000 1.084 54 F CA 2.620 60.552 58.000 -0.114 0.000 1.268 54 F CB 0.036 38.967 39.000 -0.114 0.000 1.009 54 F HN 0.347 nan 8.300 nan 0.000 0.486 55 M N -1.179 118.358 119.600 -0.105 0.000 2.279 55 M HA -0.151 4.329 4.480 -0.000 0.000 0.264 55 M C 0.258 176.128 176.300 -0.716 0.000 1.062 55 M CA 1.584 56.665 55.300 -0.365 0.000 1.099 55 M CB -0.926 31.489 32.600 -0.308 0.000 1.394 55 M HN 0.138 nan 8.290 nan 0.000 0.426 56 H N -0.759 118.268 119.070 -0.072 0.000 2.597 56 H HA 0.168 4.724 4.556 -0.000 0.000 0.225 56 H C 0.762 176.062 175.328 -0.047 0.000 1.422 56 H CA -0.457 55.561 56.048 -0.049 0.000 1.335 56 H CB 0.132 29.883 29.762 -0.017 0.000 1.783 56 H HN 0.076 nan 8.280 nan 0.000 0.513 57 L N 1.912 123.100 121.223 -0.058 0.000 2.270 57 L HA -0.157 4.183 4.340 -0.000 0.000 0.217 57 L C 2.275 179.161 176.870 0.028 0.000 1.107 57 L CA 2.163 56.941 54.840 -0.103 0.000 0.772 57 L CB -0.445 41.452 42.059 -0.270 0.000 0.902 57 L HN 0.462 nan 8.230 nan 0.000 0.439 58 T N -4.426 110.250 114.554 0.203 0.000 3.118 58 T HA -0.091 4.259 4.350 -0.000 0.000 0.260 58 T C 1.253 176.023 174.700 0.118 0.000 1.139 58 T CA 0.741 62.995 62.100 0.255 0.000 1.085 58 T CB -0.257 68.732 68.868 0.202 0.000 0.934 58 T HN 0.495 nan 8.240 nan 0.000 0.518 59 E N 2.025 122.270 120.200 0.076 0.000 3.167 59 E HA 0.232 4.582 4.350 -0.000 0.000 0.210 59 E C -0.108 176.496 176.600 0.006 0.000 1.004 59 E CA -0.408 56.020 56.400 0.046 0.000 1.256 59 E CB 0.364 30.095 29.700 0.051 0.000 1.193 59 E HN 0.616 nan 8.360 nan 0.000 0.448 60 S N 1.100 116.777 115.700 -0.038 0.000 2.584 60 S HA 0.360 4.830 4.470 -0.000 0.000 0.270 60 S C 0.187 174.728 174.600 -0.099 0.000 1.346 60 S CA -0.589 57.558 58.200 -0.089 0.000 1.018 60 S CB 1.258 64.373 63.200 -0.142 0.000 0.899 60 S HN 0.390 nan 8.310 nan 0.000 0.542 61 R N -0.458 119.949 120.500 -0.156 0.000 2.728 61 R HA 0.503 4.843 4.340 -0.000 0.000 0.274 61 R C -2.286 173.859 176.300 -0.258 0.000 1.030 61 R CA -0.880 55.114 56.100 -0.177 0.000 0.876 61 R CB 0.427 30.655 30.300 -0.119 0.000 1.259 61 R HN 0.502 nan 8.270 nan 0.000 0.468 62 V N 2.287 122.086 119.914 -0.191 0.000 2.394 62 V HA 0.392 4.512 4.120 -0.000 0.000 0.282 62 V C -0.374 175.699 176.094 -0.035 0.000 1.031 62 V CA -0.720 61.510 62.300 -0.118 0.000 0.881 62 V CB 1.153 32.959 31.823 -0.028 0.000 0.982 62 V HN 0.578 nan 8.190 nan 0.000 0.451 63 H N 3.010 122.128 119.070 0.080 0.000 2.488 63 H HA 0.519 5.075 4.556 -0.000 0.000 0.322 63 H C -0.475 174.788 175.328 -0.108 0.000 1.078 63 H CA -0.632 55.455 56.048 0.064 0.000 1.260 63 H CB 1.913 31.876 29.762 0.335 0.000 1.425 63 H HN 0.388 nan 8.280 nan 0.000 0.471 64 V N 5.490 125.209 119.914 -0.325 0.000 2.370 64 V HA 0.224 4.344 4.120 -0.000 0.000 0.279 64 V C -0.469 175.250 176.094 -0.625 0.000 1.029 64 V CA -0.511 61.497 62.300 -0.487 0.000 0.870 64 V CB 0.154 31.688 31.823 -0.482 0.000 0.984 64 V HN 0.608 nan 8.190 nan 0.000 0.451 65 Y N 1.522 121.626 120.300 -0.326 0.000 2.562 65 Y HA 0.462 5.012 4.550 -0.000 0.000 0.343 65 Y C 0.103 175.910 175.900 -0.155 0.000 1.025 65 Y CA -0.913 57.070 58.100 -0.195 0.000 1.082 65 Y CB 1.848 40.261 38.460 -0.078 0.000 1.264 65 Y HN 0.541 nan 8.280 nan 0.000 0.478 66 D N 1.305 121.757 120.400 0.087 0.000 2.359 66 D HA 0.021 4.661 4.640 -0.000 0.000 0.230 66 D C 0.283 176.606 176.300 0.038 0.000 1.118 66 D CA -0.339 53.660 54.000 -0.001 0.000 0.844 66 D CB 0.623 41.389 40.800 -0.056 0.000 1.059 66 D HN 0.619 nan 8.370 nan 0.000 0.493 67 Y N 2.053 122.370 120.300 0.029 0.000 2.497 67 Y HA -0.086 4.464 4.550 -0.000 0.000 0.292 67 Y C 1.935 177.853 175.900 0.030 0.000 1.137 67 Y CA 1.368 59.477 58.100 0.016 0.000 1.285 67 Y CB -0.681 37.789 38.460 0.017 0.000 0.991 67 Y HN 0.287 nan 8.280 nan 0.000 0.556 68 T N -1.459 112.772 114.554 -0.538 0.000 2.985 68 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 68 T C 1.056 175.678 174.700 -0.131 0.000 1.076 68 T CA 1.161 63.037 62.100 -0.373 0.000 1.135 68 T CB -0.468 68.143 68.868 -0.429 0.000 0.890 68 T HN 0.631 nan 8.240 nan 0.000 0.480 69 N N -0.326 118.321 118.700 -0.087 0.000 2.082 69 N HA 0.255 4.995 4.740 -0.000 0.000 0.228 69 N C 1.306 176.822 175.510 0.011 0.000 1.341 69 N CA 0.340 53.371 53.050 -0.032 0.000 0.873 69 N CB -0.028 38.437 38.487 -0.036 0.000 1.137 69 N HN 0.528 nan 8.380 nan 0.000 0.505 70 G N 0.761 109.586 108.800 0.041 0.000 2.143 70 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.248 70 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.248 70 G C -0.235 174.806 174.900 0.235 0.000 0.991 70 G CA 0.466 45.625 45.100 0.098 0.000 0.689 70 G HN 0.674 nan 8.290 nan 0.000 0.522 71 K N -0.124 120.380 120.400 0.173 0.000 2.298 71 K HA 0.499 4.819 4.320 -0.000 0.000 0.280 71 K C -0.044 176.619 176.600 0.105 0.000 1.032 71 K CA -0.919 55.453 56.287 0.141 0.000 0.958 71 K CB 0.209 32.729 32.500 0.033 0.000 0.978 71 K HN 0.074 nan 8.250 nan 0.000 0.472 72 F N 5.899 125.746 119.950 -0.172 0.000 2.467 72 F HA 0.120 4.647 4.527 -0.000 0.000 0.362 72 F C 0.344 175.932 175.800 -0.353 0.000 1.090 72 F CA -0.105 57.534 58.000 -0.602 0.000 1.202 72 F CB 0.445 39.145 39.000 -0.501 0.000 1.113 72 F HN 0.528 nan 8.300 nan 0.000 0.541 73 L N 5.060 125.748 121.223 -0.891 0.000 2.515 73 L HA 0.474 4.814 4.340 -0.000 0.000 0.223 73 L C 1.052 177.567 176.870 -0.592 0.000 1.079 73 L CA 0.389 54.898 54.840 -0.551 0.000 0.857 73 L CB -0.394 41.433 42.059 -0.386 0.000 1.050 73 L HN 0.851 nan 8.230 nan 0.000 0.476 74 G N 0.462 108.610 108.800 -1.085 0.000 2.343 74 G HA2 0.409 4.369 3.960 -0.000 0.000 0.289 74 G HA3 0.409 4.369 3.960 -0.000 0.000 0.289 74 G C -1.600 172.990 174.900 -0.517 0.000 1.295 74 G CA -0.244 44.508 45.100 -0.580 0.000 0.869 74 G HN -0.018 nan 8.290 nan 0.000 0.522 75 M N -1.986 117.555 119.600 -0.098 0.000 2.773 75 M HA 0.843 5.323 4.480 -0.000 0.000 0.270 75 M C -1.677 174.601 176.300 -0.037 0.000 1.238 75 M CA -0.972 54.345 55.300 0.027 0.000 0.832 75 M CB 1.974 34.759 32.600 0.308 0.000 1.672 75 M HN 0.864 nan 8.290 nan 0.000 0.480 76 V N 1.946 121.775 119.914 -0.141 0.000 2.525 76 V HA 0.661 4.781 4.120 -0.000 0.000 0.299 76 V C -2.414 173.482 176.094 -0.330 0.000 1.034 76 V CA -1.215 60.820 62.300 -0.442 0.000 0.863 76 V CB 2.118 33.491 31.823 -0.750 0.000 0.999 76 V HN 0.808 nan 8.190 nan 0.000 0.423 77 P HA 0.201 nan 4.420 nan 0.000 0.276 77 P C 0.171 177.429 177.300 -0.071 0.000 1.230 77 P CA 0.072 63.136 63.100 -0.061 0.000 0.776 77 P CB 1.114 32.861 31.700 0.078 0.000 0.888 78 T N -0.769 113.748 114.554 -0.061 0.000 3.393 78 T HA 0.522 4.872 4.350 -0.000 0.000 0.298 78 T C 0.810 175.451 174.700 -0.099 0.000 1.004 78 T CA 0.250 62.310 62.100 -0.067 0.000 0.956 78 T CB -0.426 68.378 68.868 -0.107 0.000 1.182 78 T HN 0.591 nan 8.240 nan 0.000 0.497 79 A N 1.965 124.746 122.820 -0.065 0.000 5.476 79 A HA -0.214 4.106 4.320 -0.000 0.000 0.327 79 A C 0.062 177.628 177.584 -0.030 0.000 1.778 79 A CA 1.022 53.009 52.037 -0.084 0.000 0.721 79 A CB -1.741 17.035 19.000 -0.373 0.000 1.388 79 A HN 1.031 nan 8.150 nan 0.000 0.397 80 F N 2.440 122.286 119.950 -0.173 0.000 2.466 80 F HA 0.463 4.990 4.527 -0.000 0.000 0.363 80 F C 0.986 176.747 175.800 -0.064 0.000 1.109 80 F CA 0.529 58.474 58.000 -0.090 0.000 1.161 80 F CB -0.360 38.608 39.000 -0.053 0.000 1.117 80 F HN 0.913 nan 8.300 nan 0.000 0.539 81 N N 3.602 121.907 118.700 -0.659 0.000 2.667 81 N HA -0.186 4.554 4.740 -0.000 0.000 0.263 81 N C -0.175 175.223 175.510 -0.187 0.000 1.038 81 N CA 0.770 53.519 53.050 -0.501 0.000 0.749 81 N CB -0.827 37.236 38.487 -0.708 0.000 0.892 81 N HN 0.952 nan 8.380 nan 0.000 0.546 82 G N 0.743 109.443 108.800 -0.168 0.000 2.539 82 G HA2 0.363 4.323 3.960 -0.000 0.000 0.258 82 G HA3 0.363 4.323 3.960 -0.000 0.000 0.258 82 G C -0.593 174.234 174.900 -0.123 0.000 1.202 82 G CA -0.350 44.692 45.100 -0.097 0.000 0.851 82 G HN 0.597 nan 8.290 nan 0.000 0.556 83 H N -1.378 117.566 119.070 -0.209 0.000 2.747 83 H HA 0.644 5.200 4.556 -0.000 0.000 0.371 83 H C -1.057 174.232 175.328 -0.065 0.000 1.161 83 H CA -0.565 55.384 56.048 -0.166 0.000 1.167 83 H CB 2.605 32.182 29.762 -0.308 0.000 1.732 83 H HN 0.429 nan 8.280 nan 0.000 0.544 84 V N 1.776 121.851 119.914 0.269 0.000 3.147 84 V HA 0.366 4.486 4.120 -0.000 0.000 0.306 84 V C -1.765 174.528 176.094 0.332 0.000 1.209 84 V CA -0.439 62.063 62.300 0.337 0.000 1.023 84 V CB 2.664 34.547 31.823 0.099 0.000 1.059 84 V HN 1.002 nan 8.190 nan 0.000 0.435 85 Q N 2.991 122.911 119.800 0.201 0.000 2.522 85 Q HA 0.750 5.089 4.340 -0.000 0.000 0.285 85 Q C -2.159 173.715 176.000 -0.210 0.000 0.982 85 Q CA -0.927 54.861 55.803 -0.026 0.000 0.805 85 Q CB 2.281 30.960 28.738 -0.100 0.000 1.457 85 Q HN 0.488 nan 8.270 nan 0.000 0.394 86 V N 1.745 121.453 119.914 -0.343 0.000 2.532 86 V HA 0.429 4.549 4.120 -0.000 0.000 0.295 86 V C 0.272 176.074 176.094 -0.486 0.000 1.041 86 V CA -0.410 61.575 62.300 -0.524 0.000 0.926 86 V CB 1.556 32.992 31.823 -0.646 0.000 0.992 86 V HN 0.922 nan 8.190 nan 0.000 0.457 87 S N 3.506 118.799 115.700 -0.678 0.000 2.568 87 S HA 0.049 4.519 4.470 -0.000 0.000 0.282 87 S C 1.015 175.471 174.600 -0.239 0.000 1.338 87 S CA -0.323 57.580 58.200 -0.495 0.000 1.045 87 S CB 0.284 63.174 63.200 -0.515 0.000 0.873 87 S HN 0.695 nan 8.310 nan 0.000 0.516 88 N N 2.385 121.022 118.700 -0.104 0.000 2.094 88 N HA -0.153 4.587 4.740 -0.000 0.000 0.191 88 N C 1.166 176.641 175.510 -0.058 0.000 1.023 88 N CA 1.757 54.767 53.050 -0.066 0.000 0.857 88 N CB -0.700 37.775 38.487 -0.019 0.000 1.013 88 N HN 0.953 nan 8.380 nan 0.000 0.426 89 D N -0.753 119.618 120.400 -0.049 0.000 2.363 89 D HA 0.051 4.691 4.640 -0.000 0.000 0.226 89 D C 1.143 177.440 176.300 -0.006 0.000 1.020 89 D CA 0.746 54.735 54.000 -0.018 0.000 0.892 89 D CB -0.626 40.170 40.800 -0.006 0.000 0.900 89 D HN 0.244 nan 8.370 nan 0.000 0.531 90 G N 0.575 109.329 108.800 -0.076 0.000 2.168 90 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.257 90 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.257 90 G C 0.965 175.918 174.900 0.089 0.000 0.997 90 G CA 0.715 45.786 45.100 -0.048 0.000 0.708 90 G HN 0.494 nan 8.290 nan 0.000 0.520 91 K N -1.035 119.365 120.400 -0.001 0.000 2.308 91 K HA 0.143 4.463 4.320 -0.000 0.000 0.197 91 K C 0.937 177.536 176.600 -0.002 0.000 1.049 91 K CA 0.546 56.851 56.287 0.030 0.000 0.991 91 K CB 0.229 32.739 32.500 0.016 0.000 0.836 91 K HN 0.183 nan 8.250 nan 0.000 0.500 92 K N 0.777 121.106 120.400 -0.119 0.000 2.395 92 K HA 0.454 4.774 4.320 -0.000 0.000 0.247 92 K C -0.625 175.777 176.600 -0.330 0.000 0.973 92 K CA -0.598 55.602 56.287 -0.146 0.000 0.828 92 K CB 2.194 34.628 32.500 -0.110 0.000 1.272 92 K HN -0.091 nan 8.250 nan 0.000 0.439 93 I N 2.153 122.633 120.570 -0.149 0.000 2.378 93 I HA 0.317 4.487 4.170 -0.000 0.000 0.291 93 I C -0.691 175.460 176.117 0.056 0.000 0.992 93 I CA -0.852 60.345 61.300 -0.172 0.000 1.154 93 I CB 0.894 38.868 38.000 -0.044 0.000 1.315 93 I HN 0.373 nan 8.210 nan 0.000 0.448 94 Y N 4.144 124.504 120.300 0.100 0.000 2.330 94 Y HA 0.470 5.019 4.550 -0.000 0.000 0.336 94 Y C 0.757 176.890 175.900 0.388 0.000 1.036 94 Y CA -0.877 57.367 58.100 0.239 0.000 1.125 94 Y CB 1.963 40.497 38.460 0.124 0.000 1.194 94 Y HN 0.498 nan 8.280 nan 0.000 0.469 95 T N 1.316 116.208 114.554 0.564 0.000 2.916 95 T HA 0.694 5.044 4.350 -0.000 0.000 0.292 95 T C -0.844 173.947 174.700 0.152 0.000 1.055 95 T CA -1.033 61.262 62.100 0.325 0.000 1.009 95 T CB 2.230 71.199 68.868 0.168 0.000 1.118 95 T HN 0.705 nan 8.240 nan 0.000 0.497 96 M N 2.143 121.611 119.600 -0.221 0.000 2.267 96 M HA 0.613 5.093 4.480 -0.000 0.000 0.289 96 M C -1.203 174.986 176.300 -0.184 0.000 1.043 96 M CA -0.093 55.002 55.300 -0.342 0.000 0.928 96 M CB 1.953 33.963 32.600 -0.984 0.000 1.613 96 M HN 1.071 nan 8.290 nan 0.000 0.450 97 T N 1.545 116.041 114.554 -0.097 0.000 2.665 97 T HA 0.659 5.009 4.350 -0.000 0.000 0.303 97 T C -1.552 173.080 174.700 -0.113 0.000 1.334 97 T CA -0.311 61.719 62.100 -0.118 0.000 1.011 97 T CB 2.150 70.895 68.868 -0.205 0.000 1.573 97 T HN 0.703 nan 8.240 nan 0.000 0.492 98 T N 1.812 116.278 114.554 -0.147 0.000 2.861 98 T HA 0.722 5.072 4.350 -0.000 0.000 0.287 98 T C -1.682 172.868 174.700 -0.251 0.000 1.003 98 T CA -0.263 61.773 62.100 -0.107 0.000 0.977 98 T CB 0.737 69.634 68.868 0.048 0.000 0.996 98 T HN 0.454 nan 8.240 nan 0.000 0.448 99 Y N 1.022 121.257 120.300 -0.107 0.000 2.562 99 Y HA 0.593 5.143 4.550 -0.000 0.000 0.343 99 Y C 0.512 176.227 175.900 -0.309 0.000 1.025 99 Y CA -1.052 56.991 58.100 -0.095 0.000 1.082 99 Y CB 1.714 40.144 38.460 -0.050 0.000 1.264 99 Y HN 0.558 nan 8.280 nan 0.000 0.478 100 H N 0.542 119.703 119.070 0.151 0.000 2.865 100 H HA 0.187 4.742 4.556 -0.000 0.000 0.362 100 H C -0.015 175.343 175.328 0.050 0.000 1.114 100 H CA -0.557 55.524 56.048 0.054 0.000 1.208 100 H CB 2.188 31.942 29.762 -0.013 0.000 1.727 100 H HN 0.841 nan 8.280 nan 0.000 0.534 101 E N 1.284 121.562 120.200 0.129 0.000 2.187 101 E HA -0.185 4.165 4.350 -0.000 0.000 0.199 101 E C 0.532 177.171 176.600 0.064 0.000 1.004 101 E CA 1.097 57.537 56.400 0.068 0.000 0.813 101 E CB 0.343 30.069 29.700 0.042 0.000 0.736 101 E HN 0.216 nan 8.360 nan 0.000 0.468 102 R N -0.537 120.008 120.500 0.075 0.000 2.690 102 R HA 0.270 4.610 4.340 -0.000 0.000 0.419 102 R C 0.853 177.174 176.300 0.035 0.000 1.090 102 R CA -0.160 55.964 56.100 0.041 0.000 1.064 102 R CB 0.044 30.352 30.300 0.015 0.000 1.391 102 R HN 0.209 nan 8.270 nan 0.000 0.586 103 I N -0.615 120.007 120.570 0.086 0.000 4.687 103 I HA -0.485 3.685 4.170 -0.000 0.000 0.047 103 I C 1.378 177.435 176.117 -0.100 0.000 0.625 103 I CA 2.568 63.901 61.300 0.057 0.000 0.733 103 I CB -1.488 36.532 38.000 0.032 0.000 0.682 103 I HN 0.243 nan 8.210 nan 0.000 0.158 104 T N 0.278 114.758 114.554 -0.124 0.000 3.086 104 T HA 0.359 4.709 4.350 -0.000 0.000 0.250 104 T C 0.369 174.941 174.700 -0.213 0.000 1.074 104 T CA 0.302 62.280 62.100 -0.204 0.000 0.988 104 T CB -0.060 68.732 68.868 -0.126 0.000 0.988 104 T HN 0.763 nan 8.240 nan 0.000 0.530 105 R N -0.985 119.418 120.500 -0.162 0.000 2.728 105 R HA 0.630 4.970 4.340 -0.000 0.000 0.274 105 R C -0.272 176.013 176.300 -0.024 0.000 1.030 105 R CA -0.593 55.442 56.100 -0.109 0.000 0.876 105 R CB 0.416 30.678 30.300 -0.063 0.000 1.259 105 R HN 0.438 nan 8.270 nan 0.000 0.468 106 G N 0.965 109.773 108.800 0.014 0.000 2.661 106 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.685 106 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.685 106 G C -1.213 173.768 174.900 0.136 0.000 1.298 106 G CA -0.270 44.868 45.100 0.062 0.000 0.855 106 G HN 0.814 nan 8.290 nan 0.000 0.560 107 K N 0.089 120.545 120.400 0.093 0.000 2.489 107 K HA 0.265 4.585 4.320 -0.000 0.000 0.278 107 K C 0.922 177.559 176.600 0.062 0.000 1.000 107 K CA -0.021 56.313 56.287 0.077 0.000 1.012 107 K CB 0.345 32.862 32.500 0.028 0.000 0.903 107 K HN 0.707 nan 8.250 nan 0.000 0.485 108 R N 1.990 122.487 120.500 -0.005 0.000 2.410 108 R HA 0.157 4.497 4.340 -0.000 0.000 0.288 108 R C -1.162 175.039 176.300 -0.165 0.000 1.051 108 R CA -0.291 55.641 56.100 -0.281 0.000 1.021 108 R CB 0.995 31.177 30.300 -0.196 0.000 1.032 108 R HN 0.527 nan 8.270 nan 0.000 0.481 109 S N 3.280 118.876 115.700 -0.173 0.000 2.746 109 S HA 0.184 4.654 4.470 -0.000 0.000 0.273 109 S C -1.655 172.954 174.600 0.016 0.000 1.172 109 S CA -0.863 57.316 58.200 -0.036 0.000 1.116 109 S CB 1.249 64.460 63.200 0.019 0.000 1.057 109 S HN 0.581 nan 8.310 nan 0.000 0.483 110 D N 2.746 123.136 120.400 -0.017 0.000 2.225 110 D HA 0.546 5.186 4.640 -0.000 0.000 0.248 110 D C 0.138 176.456 176.300 0.031 0.000 1.096 110 D CA -0.056 53.940 54.000 -0.007 0.000 0.863 110 D CB 1.516 42.288 40.800 -0.046 0.000 1.156 110 D HN 0.382 nan 8.370 nan 0.000 0.450 111 V N -0.581 119.379 119.914 0.076 0.000 3.206 111 V HA 0.710 4.830 4.120 -0.000 0.000 0.305 111 V C -0.982 175.188 176.094 0.126 0.000 1.257 111 V CA -0.855 61.517 62.300 0.119 0.000 1.057 111 V CB 2.024 33.970 31.823 0.204 0.000 1.075 111 V HN 0.175 nan 8.190 nan 0.000 0.443 112 V N 1.471 121.488 119.914 0.172 0.000 2.495 112 V HA 0.610 4.730 4.120 -0.000 0.000 0.298 112 V C -0.330 175.940 176.094 0.292 0.000 1.031 112 V CA -0.255 62.178 62.300 0.222 0.000 0.871 112 V CB 1.635 33.591 31.823 0.223 0.000 0.988 112 V HN 1.054 nan 8.190 nan 0.000 0.432 113 E N 3.075 123.518 120.200 0.405 0.000 2.227 113 E HA 0.649 4.999 4.350 -0.000 0.000 0.268 113 E C -1.523 175.399 176.600 0.537 0.000 0.907 113 E CA -0.778 55.932 56.400 0.518 0.000 0.786 113 E CB 2.851 33.028 29.700 0.795 0.000 1.191 113 E HN 0.389 nan 8.360 nan 0.000 0.411 114 V N 2.284 122.393 119.914 0.324 0.000 2.417 114 V HA 0.372 4.492 4.120 -0.000 0.000 0.291 114 V C -1.076 175.114 176.094 0.160 0.000 1.024 114 V CA -0.742 61.754 62.300 0.327 0.000 0.861 114 V CB 0.472 32.396 31.823 0.168 0.000 0.985 114 V HN 0.598 nan 8.190 nan 0.000 0.436 115 W N 1.616 122.978 121.300 0.103 0.000 2.761 115 W HA 0.495 5.155 4.660 -0.000 0.000 0.340 115 W C -0.192 176.345 176.519 0.030 0.000 1.072 115 W CA -0.891 56.497 57.345 0.072 0.000 1.215 115 W CB 1.251 30.792 29.460 0.135 0.000 1.420 115 W HN 0.579 nan 8.180 nan 0.000 0.519 116 D N 1.005 121.539 120.400 0.224 0.000 2.348 116 D HA 0.372 5.012 4.640 -0.000 0.000 0.253 116 D C 1.070 177.484 176.300 0.190 0.000 1.161 116 D CA 0.381 54.467 54.000 0.144 0.000 0.876 116 D CB 1.588 42.440 40.800 0.087 0.000 1.160 116 D HN 0.426 nan 8.370 nan 0.000 0.459 117 A N 3.692 126.600 122.820 0.147 0.000 1.930 117 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 117 A C 1.666 179.353 177.584 0.172 0.000 1.175 117 A CA 1.292 53.439 52.037 0.182 0.000 0.627 117 A CB -0.202 18.927 19.000 0.215 0.000 0.815 117 A HN 0.668 nan 8.150 nan 0.000 0.443 118 D N -0.702 119.771 120.400 0.122 0.000 2.183 118 D HA -0.007 4.633 4.640 -0.000 0.000 0.205 118 D C 1.649 178.002 176.300 0.090 0.000 0.962 118 D CA 0.829 54.881 54.000 0.086 0.000 0.849 118 D CB -0.034 40.800 40.800 0.057 0.000 0.978 118 D HN 0.202 nan 8.370 nan 0.000 0.488 119 K N 0.270 120.733 120.400 0.106 0.000 2.379 119 K HA 0.197 4.517 4.320 -0.000 0.000 0.194 119 K C 0.644 177.344 176.600 0.167 0.000 1.031 119 K CA -0.157 56.197 56.287 0.111 0.000 1.037 119 K CB 0.700 33.251 32.500 0.084 0.000 0.824 119 K HN 0.148 nan 8.250 nan 0.000 0.516 120 L N 2.482 123.838 121.223 0.220 0.000 3.660 120 L HA -0.212 4.128 4.340 -0.000 0.000 0.440 120 L C -0.242 176.945 176.870 0.528 0.000 1.262 120 L CA 0.747 55.786 54.840 0.331 0.000 0.837 120 L CB -2.318 39.864 42.059 0.205 0.000 1.689 120 L HN 0.221 nan 8.230 nan 0.000 0.890 121 T N -3.121 111.696 114.554 0.437 0.000 2.885 121 T HA 0.594 4.944 4.350 -0.000 0.000 0.285 121 T C -0.448 174.159 174.700 -0.155 0.000 1.019 121 T CA -0.779 61.460 62.100 0.232 0.000 1.010 121 T CB 2.313 71.228 68.868 0.078 0.000 1.022 121 T HN 0.148 nan 8.240 nan 0.000 0.466 122 F N 1.852 121.246 119.950 -0.928 0.000 2.495 122 F HA 0.347 4.873 4.527 -0.000 0.000 0.365 122 F C 0.992 176.449 175.800 -0.573 0.000 1.090 122 F CA -0.289 56.890 58.000 -1.368 0.000 1.235 122 F CB 0.674 38.914 39.000 -1.266 0.000 1.119 122 F HN 0.844 nan 8.300 nan 0.000 0.562 123 E N 3.168 122.557 120.200 -1.352 0.000 2.406 123 E HA 0.118 4.468 4.350 -0.000 0.000 0.204 123 E C -0.410 175.546 176.600 -1.074 0.000 0.820 123 E CA -0.208 55.648 56.400 -0.907 0.000 1.136 123 E CB 0.697 30.140 29.700 -0.429 0.000 1.129 123 E HN 0.473 nan 8.360 nan 0.000 0.530 124 K N 1.200 120.899 120.400 -1.169 0.000 2.523 124 K HA 0.230 4.550 4.320 -0.000 0.000 0.257 124 K C -1.855 174.638 176.600 -0.178 0.000 0.932 124 K CA -0.423 55.519 56.287 -0.575 0.000 0.812 124 K CB 2.538 34.892 32.500 -0.244 0.000 1.326 124 K HN -0.091 nan 8.250 nan 0.000 0.433 125 E N 4.961 125.251 120.200 0.150 0.000 2.158 125 E HA 0.351 4.700 4.350 -0.000 0.000 0.271 125 E C -1.180 175.512 176.600 0.153 0.000 0.911 125 E CA -0.692 55.885 56.400 0.294 0.000 0.767 125 E CB 1.082 30.988 29.700 0.344 0.000 1.120 125 E HN 0.488 nan 8.360 nan 0.000 0.405 126 I N 3.418 124.077 120.570 0.149 0.000 2.355 126 I HA 0.189 4.359 4.170 -0.000 0.000 0.288 126 I C -0.098 176.081 176.117 0.103 0.000 0.999 126 I CA -0.679 60.687 61.300 0.110 0.000 1.163 126 I CB 1.894 39.956 38.000 0.103 0.000 1.316 126 I HN 0.420 nan 8.210 nan 0.000 0.454 127 S N 7.015 122.759 115.700 0.073 0.000 2.549 127 S HA 0.470 4.939 4.470 -0.000 0.000 0.283 127 S C -0.155 174.438 174.600 -0.013 0.000 1.320 127 S CA -0.244 57.975 58.200 0.033 0.000 1.058 127 S CB 0.463 63.673 63.200 0.016 0.000 0.882 127 S HN 0.332 nan 8.310 nan 0.000 0.498 128 L N 3.965 125.137 121.223 -0.084 0.000 2.354 128 L HA 0.554 4.894 4.340 -0.000 0.000 0.264 128 L C -2.197 174.496 176.870 -0.294 0.000 1.008 128 L CA -2.535 52.147 54.840 -0.263 0.000 0.819 128 L CB 1.882 43.846 42.059 -0.159 0.000 1.339 128 L HN 0.389 nan 8.230 nan 0.000 0.420 129 P HA 0.120 nan 4.420 nan 0.000 0.272 129 P C -2.505 174.698 177.300 -0.162 0.000 1.223 129 P CA -1.427 61.511 63.100 -0.271 0.000 0.784 129 P CB -0.042 31.479 31.700 -0.299 0.000 0.923 130 P HA 0.020 nan 4.420 nan 0.000 0.237 130 P C 0.132 177.419 177.300 -0.022 0.000 1.701 130 P CA 0.465 63.534 63.100 -0.051 0.000 0.955 130 P CB -0.699 30.982 31.700 -0.033 0.000 1.937 131 K N 0.084 120.468 120.400 -0.027 0.000 2.637 131 K HA 0.147 4.467 4.320 -0.000 0.000 0.184 131 K C 0.204 176.817 176.600 0.022 0.000 1.200 131 K CA -0.745 55.550 56.287 0.014 0.000 1.122 131 K CB 0.038 32.552 32.500 0.023 0.000 0.926 131 K HN -0.030 nan 8.250 nan 0.000 0.535 132 R N 0.608 121.103 120.500 -0.008 0.000 2.679 132 R HA 0.176 4.516 4.340 -0.000 0.000 0.268 132 R C 0.094 176.395 176.300 0.001 0.000 1.044 132 R CA -0.505 55.580 56.100 -0.024 0.000 1.105 132 R CB 0.316 30.574 30.300 -0.069 0.000 0.989 132 R HN 0.025 nan 8.270 nan 0.000 0.447 133 V N 2.897 122.799 119.914 -0.021 0.000 2.540 133 V HA -0.002 4.118 4.120 -0.000 0.000 0.297 133 V C -0.343 175.777 176.094 0.042 0.000 1.024 133 V CA 0.532 62.868 62.300 0.059 0.000 1.105 133 V CB 0.340 32.198 31.823 0.059 0.000 0.938 133 V HN 0.830 nan 8.190 nan 0.000 0.482 134 Q N 5.439 125.335 119.800 0.161 0.000 2.400 134 Q HA 0.689 5.029 4.340 -0.000 0.000 0.255 134 Q C 0.084 176.231 176.000 0.245 0.000 1.008 134 Q CA 0.120 56.041 55.803 0.198 0.000 0.841 134 Q CB 1.702 30.601 28.738 0.269 0.000 1.220 134 Q HN 1.056 nan 8.270 nan 0.000 0.474 135 G N 1.278 110.254 108.800 0.293 0.000 2.430 135 G HA2 0.298 4.258 3.960 -0.000 0.000 0.300 135 G HA3 0.298 4.258 3.960 -0.000 0.000 0.300 135 G C -1.231 173.841 174.900 0.287 0.000 1.330 135 G CA -1.018 44.265 45.100 0.306 0.000 0.813 135 G HN 0.410 nan 8.290 nan 0.000 0.487 136 L N 0.819 122.177 121.223 0.225 0.000 2.499 136 L HA 0.094 4.434 4.340 -0.000 0.000 0.281 136 L C 0.501 177.405 176.870 0.056 0.000 1.234 136 L CA -0.424 54.434 54.840 0.031 0.000 0.839 136 L CB 0.294 42.306 42.059 -0.079 0.000 1.104 136 L HN 0.456 nan 8.230 nan 0.000 0.500 137 N N 2.375 120.955 118.700 -0.199 0.000 3.127 137 N HA 0.030 4.770 4.740 -0.000 0.000 0.317 137 N C -0.705 174.792 175.510 -0.022 0.000 1.242 137 N CA 0.241 53.182 53.050 -0.182 0.000 1.203 137 N CB -0.283 38.020 38.487 -0.306 0.000 1.462 137 N HN 0.349 nan 8.380 nan 0.000 0.546 138 Y N 0.470 120.883 120.300 0.189 0.000 2.346 138 Y HA -0.008 4.542 4.550 -0.000 0.000 0.330 138 Y C 1.753 177.764 175.900 0.185 0.000 1.178 138 Y CA -0.395 57.831 58.100 0.211 0.000 1.331 138 Y CB 0.845 39.465 38.460 0.266 0.000 1.253 138 Y HN 0.175 nan 8.280 nan 0.000 0.529 139 D N 2.401 122.986 120.400 0.308 0.000 2.116 139 D HA -0.169 4.471 4.640 -0.000 0.000 0.193 139 D C 2.107 178.520 176.300 0.189 0.000 0.998 139 D CA 1.728 55.858 54.000 0.216 0.000 0.836 139 D CB -0.493 40.408 40.800 0.169 0.000 0.951 139 D HN 0.903 nan 8.370 nan 0.000 0.449 140 G N -0.035 108.872 108.800 0.177 0.000 2.653 140 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.212 140 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.212 140 G C 1.419 176.307 174.900 -0.021 0.000 1.138 140 G CA 0.070 45.211 45.100 0.069 0.000 0.782 140 G HN 0.273 nan 8.290 nan 0.000 0.535 141 L N -1.535 119.725 121.223 0.062 0.000 2.477 141 L HA 0.408 4.748 4.340 -0.000 0.000 0.220 141 L C 0.080 176.997 176.870 0.080 0.000 1.106 141 L CA -0.007 54.810 54.840 -0.038 0.000 0.851 141 L CB 0.385 42.463 42.059 0.031 0.000 0.994 141 L HN 0.148 nan 8.230 nan 0.000 0.462 142 F N 1.397 121.328 119.950 -0.032 0.000 3.034 142 F HA 0.472 4.999 4.527 -0.000 0.000 0.371 142 F C -0.292 175.510 175.800 0.003 0.000 1.233 142 F CA -0.830 57.158 58.000 -0.021 0.000 1.134 142 F CB 0.386 39.420 39.000 0.057 0.000 1.495 142 F HN -0.218 nan 8.300 nan 0.000 0.563 143 R N 2.726 123.100 120.500 -0.210 0.000 3.121 143 R HA 0.619 4.959 4.340 -0.000 0.000 0.242 143 R C -1.089 175.045 176.300 -0.277 0.000 1.402 143 R CA -0.860 55.105 56.100 -0.225 0.000 1.042 143 R CB 1.776 31.997 30.300 -0.133 0.000 1.410 143 R HN 0.674 nan 8.270 nan 0.000 0.494 144 Q N -0.581 119.123 119.800 -0.160 0.000 2.435 144 Q HA 0.373 4.713 4.340 -0.000 0.000 0.282 144 Q C -0.903 175.084 176.000 -0.023 0.000 1.020 144 Q CA -0.883 54.861 55.803 -0.098 0.000 0.820 144 Q CB 1.712 30.420 28.738 -0.050 0.000 1.436 144 Q HN 0.625 nan 8.270 nan 0.000 0.395 145 T N -0.901 113.682 114.554 0.047 0.000 2.802 145 T HA 0.082 4.432 4.350 -0.000 0.000 0.305 145 T C 1.006 175.750 174.700 0.073 0.000 1.053 145 T CA 0.489 62.651 62.100 0.104 0.000 1.058 145 T CB 0.633 69.628 68.868 0.212 0.000 0.988 145 T HN 0.623 nan 8.240 nan 0.000 0.539 146 T N 1.391 115.990 114.554 0.076 0.000 2.759 146 T HA -0.123 4.227 4.350 -0.000 0.000 0.269 146 T C 1.493 176.222 174.700 0.049 0.000 1.042 146 T CA 1.752 63.886 62.100 0.056 0.000 1.140 146 T CB -0.603 68.301 68.868 0.059 0.000 0.864 146 T HN 0.940 nan 8.240 nan 0.000 0.455 147 D N 0.465 120.902 120.400 0.062 0.000 2.363 147 D HA 0.173 4.813 4.640 -0.000 0.000 0.226 147 D C 1.538 177.847 176.300 0.015 0.000 1.020 147 D CA 0.717 54.742 54.000 0.041 0.000 0.892 147 D CB -0.915 39.917 40.800 0.053 0.000 0.900 147 D HN 0.428 nan 8.370 nan 0.000 0.531 148 G N 0.721 109.535 108.800 0.023 0.000 2.196 148 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.268 148 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.268 148 G C 1.251 176.114 174.900 -0.062 0.000 0.975 148 G CA 0.683 45.787 45.100 0.007 0.000 0.648 148 G HN 0.353 nan 8.290 nan 0.000 0.538 149 K N -0.865 119.450 120.400 -0.142 0.000 2.155 149 K HA 0.193 4.513 4.320 -0.000 0.000 0.203 149 K C 0.604 176.749 176.600 -0.758 0.000 1.052 149 K CA 0.836 56.844 56.287 -0.465 0.000 0.948 149 K CB 0.020 32.150 32.500 -0.617 0.000 0.728 149 K HN 0.482 nan 8.250 nan 0.000 0.448 150 F N -0.148 119.772 119.950 -0.049 0.000 2.563 150 F HA 0.445 4.972 4.527 -0.000 0.000 0.316 150 F C 0.197 175.912 175.800 -0.142 0.000 1.076 150 F CA -1.067 56.879 58.000 -0.090 0.000 0.921 150 F CB 1.389 40.350 39.000 -0.065 0.000 1.209 150 F HN -0.319 nan 8.300 nan 0.000 0.462 151 I N 2.910 123.475 120.570 -0.008 0.000 2.359 151 I HA 0.442 4.612 4.170 -0.000 0.000 0.294 151 I C -0.987 175.067 176.117 -0.105 0.000 0.987 151 I CA -0.832 60.376 61.300 -0.154 0.000 1.225 151 I CB 1.497 39.346 38.000 -0.251 0.000 1.366 151 I HN 0.224 nan 8.210 nan 0.000 0.466 152 V N 7.482 127.280 119.914 -0.192 0.000 2.378 152 V HA 0.458 4.578 4.120 -0.000 0.000 0.288 152 V C -0.290 175.693 176.094 -0.184 0.000 1.016 152 V CA -0.612 61.523 62.300 -0.275 0.000 0.840 152 V CB 1.368 32.852 31.823 -0.565 0.000 0.994 152 V HN 0.522 nan 8.190 nan 0.000 0.431 153 L N 2.323 123.498 121.223 -0.079 0.000 2.333 153 L HA 0.900 5.240 4.340 -0.000 0.000 0.263 153 L C -0.567 176.259 176.870 -0.074 0.000 1.014 153 L CA -0.989 53.862 54.840 0.020 0.000 0.820 153 L CB 1.724 43.902 42.059 0.198 0.000 1.352 153 L HN 0.460 nan 8.230 nan 0.000 0.421 154 Q N 1.560 121.277 119.800 -0.139 0.000 2.261 154 Q HA 0.489 4.829 4.340 -0.000 0.000 0.252 154 Q C -1.251 174.682 176.000 -0.111 0.000 0.915 154 Q CA 0.162 55.827 55.803 -0.230 0.000 0.915 154 Q CB 1.002 29.417 28.738 -0.538 0.000 1.204 154 Q HN 0.740 nan 8.270 nan 0.000 0.421 155 N N 1.592 120.279 118.700 -0.021 0.000 2.335 155 N HA 0.830 5.570 4.740 -0.000 0.000 0.304 155 N C -1.658 173.950 175.510 0.163 0.000 1.135 155 N CA -0.442 52.647 53.050 0.065 0.000 0.817 155 N CB 2.051 40.589 38.487 0.086 0.000 1.294 155 N HN 0.624 nan 8.380 nan 0.000 0.497 156 A N -0.076 122.849 122.820 0.175 0.000 2.480 156 A HA 0.453 4.773 4.320 -0.000 0.000 0.289 156 A C -0.160 177.504 177.584 0.133 0.000 1.044 156 A CA -0.574 51.593 52.037 0.216 0.000 0.761 156 A CB 0.477 19.669 19.000 0.319 0.000 1.289 156 A HN 0.614 nan 8.150 nan 0.000 0.401 157 S N 1.723 117.485 115.700 0.104 0.000 2.819 157 S HA 0.238 4.708 4.470 -0.000 0.000 0.249 157 S C -0.509 174.125 174.600 0.057 0.000 1.030 157 S CA 0.389 58.633 58.200 0.073 0.000 1.052 157 S CB -0.290 62.946 63.200 0.060 0.000 1.017 157 S HN 0.652 nan 8.310 nan 0.000 0.576 158 P HA 0.331 nan 4.420 nan 0.000 0.233 158 P C 0.584 177.927 177.300 0.071 0.000 1.167 158 P CA 0.217 63.353 63.100 0.060 0.000 0.770 158 P CB -0.298 31.420 31.700 0.031 0.000 0.837 159 A N 1.392 124.251 122.820 0.064 0.000 2.540 159 A HA 0.319 4.639 4.320 -0.000 0.000 0.239 159 A C 0.767 178.418 177.584 0.111 0.000 1.061 159 A CA 0.381 52.461 52.037 0.071 0.000 0.758 159 A CB -0.309 18.725 19.000 0.057 0.000 0.991 159 A HN 0.436 nan 8.150 nan 0.000 0.502 160 T N -0.061 114.575 114.554 0.137 0.000 2.928 160 T HA 0.739 5.089 4.350 -0.000 0.000 0.284 160 T C -0.046 174.740 174.700 0.143 0.000 1.008 160 T CA 0.127 62.346 62.100 0.197 0.000 1.057 160 T CB 1.158 70.217 68.868 0.318 0.000 1.018 160 T HN 1.987 nan 8.240 nan 0.000 0.493 161 S N 1.174 116.952 115.700 0.131 0.000 2.615 161 S HA 0.621 5.091 4.470 -0.000 0.000 0.268 161 S C -1.429 173.214 174.600 0.073 0.000 1.146 161 S CA -1.163 57.096 58.200 0.099 0.000 0.818 161 S CB 0.665 63.924 63.200 0.098 0.000 1.111 161 S HN 0.825 nan 8.310 nan 0.000 0.465 162 I N 1.227 121.835 120.570 0.063 0.000 2.441 162 I HA 0.623 4.793 4.170 -0.000 0.000 0.295 162 I C 0.691 176.825 176.117 0.029 0.000 0.994 162 I CA -0.697 60.612 61.300 0.016 0.000 1.144 162 I CB 1.929 39.932 38.000 0.005 0.000 1.314 162 I HN 0.941 nan 8.210 nan 0.000 0.445 163 G N 6.707 115.530 108.800 0.038 0.000 2.371 163 G HA2 0.663 4.622 3.960 -0.000 0.000 0.326 163 G HA3 0.663 4.622 3.960 -0.000 0.000 0.326 163 G C -0.718 174.093 174.900 -0.148 0.000 1.127 163 G CA -0.368 44.762 45.100 0.050 0.000 0.885 163 G HN 0.327 nan 8.290 nan 0.000 0.477 164 I N 1.784 122.103 120.570 -0.419 0.000 2.406 164 I HA 0.339 4.509 4.170 -0.000 0.000 0.290 164 I C -0.443 175.517 176.117 -0.262 0.000 0.999 164 I CA -0.954 60.179 61.300 -0.279 0.000 1.124 164 I CB 1.489 39.326 38.000 -0.271 0.000 1.289 164 I HN 0.046 nan 8.210 nan 0.000 0.441 165 V N 4.982 124.883 119.914 -0.021 0.000 2.409 165 V HA 0.254 4.374 4.120 -0.000 0.000 0.291 165 V C -0.077 176.093 176.094 0.126 0.000 1.020 165 V CA -0.686 61.648 62.300 0.057 0.000 0.848 165 V CB 2.075 33.945 31.823 0.078 0.000 0.990 165 V HN 0.644 nan 8.190 nan 0.000 0.430 166 D N 4.117 124.593 120.400 0.127 0.000 2.336 166 D HA 0.160 4.800 4.640 -0.000 0.000 0.249 166 D C 0.973 177.219 176.300 -0.089 0.000 1.213 166 D CA 0.070 54.098 54.000 0.048 0.000 0.870 166 D CB 1.969 42.824 40.800 0.093 0.000 1.076 166 D HN 0.245 nan 8.370 nan 0.000 0.483 167 V N 4.921 124.710 119.914 -0.208 0.000 2.233 167 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 167 V C 2.511 178.535 176.094 -0.118 0.000 1.050 167 V CA 2.295 64.486 62.300 -0.181 0.000 1.010 167 V CB -0.871 30.832 31.823 -0.199 0.000 0.637 167 V HN 0.733 nan 8.190 nan 0.000 0.444 168 A N -0.070 122.667 122.820 -0.139 0.000 1.873 168 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 168 A C 2.215 179.765 177.584 -0.056 0.000 1.193 168 A CA 2.288 54.271 52.037 -0.090 0.000 0.629 168 A CB -0.507 18.431 19.000 -0.103 0.000 0.826 168 A HN 0.590 nan 8.150 nan 0.000 0.447 169 K N -1.263 119.107 120.400 -0.048 0.000 2.432 169 K HA 0.184 4.504 4.320 -0.000 0.000 0.196 169 K C 0.942 177.540 176.600 -0.004 0.000 1.038 169 K CA 0.416 56.693 56.287 -0.015 0.000 0.986 169 K CB -0.227 32.276 32.500 0.005 0.000 0.782 169 K HN 0.698 nan 8.250 nan 0.000 0.485 170 G N 2.950 111.741 108.800 -0.014 0.000 2.366 170 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.299 170 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.299 170 G C -0.687 174.234 174.900 0.036 0.000 1.020 170 G CA 0.656 45.757 45.100 0.002 0.000 1.026 170 G HN 0.436 nan 8.290 nan 0.000 0.512 171 D N -1.288 119.144 120.400 0.054 0.000 2.753 171 D HA 0.329 4.969 4.640 -0.000 0.000 0.224 171 D C -0.722 175.662 176.300 0.141 0.000 1.213 171 D CA -0.763 53.295 54.000 0.096 0.000 0.833 171 D CB 1.351 42.197 40.800 0.077 0.000 1.607 171 D HN 0.057 nan 8.370 nan 0.000 0.463 172 Y N 3.326 123.650 120.300 0.040 0.000 2.584 172 Y HA 0.201 4.751 4.550 -0.000 0.000 0.351 172 Y C 1.117 177.044 175.900 0.045 0.000 1.030 172 Y CA 0.280 58.406 58.100 0.043 0.000 1.332 172 Y CB 0.537 39.018 38.460 0.035 0.000 1.148 172 Y HN 0.228 nan 8.280 nan 0.000 0.528 173 V N 1.464 121.283 119.914 -0.158 0.000 3.643 173 V HA 0.370 4.490 4.120 -0.000 0.000 0.280 173 V C -0.236 175.741 176.094 -0.194 0.000 1.351 173 V CA 0.535 62.774 62.300 -0.101 0.000 1.073 173 V CB 0.191 32.010 31.823 -0.006 0.000 0.863 173 V HN 0.634 nan 8.190 nan 0.000 0.436 174 E N -0.050 119.892 120.200 -0.430 0.000 2.375 174 E HA 0.390 4.740 4.350 -0.000 0.000 0.280 174 E C -2.053 174.325 176.600 -0.371 0.000 0.972 174 E CA -0.354 55.864 56.400 -0.304 0.000 0.782 174 E CB 1.911 31.478 29.700 -0.222 0.000 1.229 174 E HN 0.201 nan 8.360 nan 0.000 0.439 175 D N 3.863 124.198 120.400 -0.108 0.000 2.446 175 D HA 0.235 4.875 4.640 -0.000 0.000 0.251 175 D C -0.766 175.548 176.300 0.024 0.000 1.137 175 D CA -0.423 53.594 54.000 0.027 0.000 0.890 175 D CB 1.316 42.214 40.800 0.163 0.000 1.071 175 D HN 0.273 nan 8.370 nan 0.000 0.528 176 V N 4.472 124.401 119.914 0.023 0.000 2.242 176 V HA 0.001 4.121 4.120 -0.000 0.000 0.242 176 V C 1.962 178.089 176.094 0.055 0.000 1.240 176 V CA 0.291 62.616 62.300 0.041 0.000 1.211 176 V CB -0.407 31.469 31.823 0.088 0.000 1.338 176 V HN 0.598 nan 8.190 nan 0.000 0.499 177 T N -0.023 114.558 114.554 0.046 0.000 3.113 177 T HA -0.009 4.340 4.350 -0.000 0.000 0.263 177 T C 1.714 176.438 174.700 0.040 0.000 1.143 177 T CA 0.812 62.941 62.100 0.050 0.000 1.090 177 T CB 0.094 68.989 68.868 0.044 0.000 0.922 177 T HN 0.622 nan 8.240 nan 0.000 0.521 178 A N 1.001 123.839 122.820 0.030 0.000 2.168 178 A HA 0.596 4.916 4.320 -0.000 0.000 0.215 178 A C 2.377 179.979 177.584 0.031 0.000 1.152 178 A CA 0.780 52.828 52.037 0.019 0.000 0.716 178 A CB -0.731 18.268 19.000 -0.001 0.000 0.794 178 A HN 0.674 nan 8.150 nan 0.000 0.465 179 A N -0.529 122.323 122.820 0.054 0.000 2.278 179 A HA 0.606 4.926 4.320 -0.000 0.000 0.212 179 A C 1.207 178.842 177.584 0.084 0.000 1.213 179 A CA 0.471 52.552 52.037 0.074 0.000 0.840 179 A CB -0.787 18.275 19.000 0.103 0.000 0.866 179 A HN 0.898 nan 8.150 nan 0.000 0.489 180 A N -0.666 122.196 122.820 0.070 0.000 2.546 180 A HA 0.426 4.746 4.320 -0.000 0.000 0.243 180 A C 1.621 179.245 177.584 0.067 0.000 1.063 180 A CA 0.736 52.817 52.037 0.074 0.000 0.757 180 A CB -0.615 18.417 19.000 0.053 0.000 0.991 180 A HN 1.949 nan 8.150 nan 0.000 0.503 181 G N 0.661 109.510 108.800 0.082 0.000 2.176 181 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.253 181 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.253 181 G C 0.313 175.264 174.900 0.086 0.000 0.979 181 G CA 0.241 45.377 45.100 0.060 0.000 0.641 181 G HN 1.202 nan 8.290 nan 0.000 0.530 182 c N -0.578 118.105 118.600 0.138 0.000 2.531 182 c HA 0.939 5.509 4.570 -0.000 0.000 0.369 182 c C 0.023 174.312 174.090 0.333 0.000 1.258 182 c CA -0.832 55.601 56.329 0.173 0.000 1.876 182 c CB 1.697 44.280 42.510 0.122 0.000 2.256 182 c HN 0.519 nan 8.230 nan 0.000 0.510 183 W N 1.001 122.315 121.300 0.025 0.000 3.425 183 W HA 0.481 5.141 4.660 -0.000 0.000 0.318 183 W C -0.593 175.946 176.519 0.033 0.000 1.201 183 W CA 0.232 57.591 57.345 0.023 0.000 1.212 183 W CB 1.737 31.197 29.460 -0.000 0.000 1.355 183 W HN 1.234 nan 8.180 nan 0.000 0.515 184 S N 1.709 117.060 115.700 -0.582 0.000 3.461 184 S HA -0.171 4.298 4.470 -0.000 0.000 0.820 184 S C -1.801 172.710 174.600 -0.149 0.000 1.142 184 S CA -0.236 57.722 58.200 -0.404 0.000 1.078 184 S CB -1.168 61.924 63.200 -0.180 0.000 0.674 184 S HN 0.896 nan 8.310 nan 0.000 0.333 185 V N 2.885 122.726 119.914 -0.122 0.000 2.448 185 V HA 0.668 4.788 4.120 -0.000 0.000 0.295 185 V C 0.235 176.338 176.094 0.016 0.000 1.025 185 V CA -0.570 61.687 62.300 -0.072 0.000 0.859 185 V CB 1.456 33.133 31.823 -0.243 0.000 0.988 185 V HN 0.782 nan 8.190 nan 0.000 0.431 186 I N 6.734 127.361 120.570 0.093 0.000 2.437 186 I HA 0.361 4.531 4.170 -0.000 0.000 0.279 186 I C -2.617 173.540 176.117 0.066 0.000 1.028 186 I CA -1.886 59.470 61.300 0.093 0.000 1.142 186 I CB 2.120 40.209 38.000 0.148 0.000 1.266 186 I HN 0.405 nan 8.210 nan 0.000 0.461 187 P HA 0.105 nan 4.420 nan 0.000 0.271 187 P C -1.011 176.258 177.300 -0.051 0.000 1.216 187 P CA -0.245 62.881 63.100 0.043 0.000 0.776 187 P CB 0.484 32.205 31.700 0.035 0.000 0.881 188 Q N 4.454 124.180 119.800 -0.124 0.000 2.377 188 Q HA 0.160 4.500 4.340 -0.000 0.000 0.249 188 Q C -1.659 174.365 176.000 0.040 0.000 1.005 188 Q CA -1.612 54.044 55.803 -0.246 0.000 0.912 188 Q CB 0.716 29.180 28.738 -0.456 0.000 1.223 188 Q HN 0.355 nan 8.270 nan 0.000 0.459 189 P HA -0.172 nan 4.420 nan 0.000 0.223 189 P C 0.521 177.903 177.300 0.137 0.000 1.144 189 P CA 1.081 64.263 63.100 0.136 0.000 0.783 189 P CB 0.221 32.006 31.700 0.143 0.000 0.771 190 N N -1.160 117.662 118.700 0.202 0.000 2.280 190 N HA 0.012 4.752 4.740 -0.000 0.000 0.192 190 N C 0.251 175.829 175.510 0.114 0.000 1.109 190 N CA 0.195 53.338 53.050 0.156 0.000 0.855 190 N CB 0.172 38.773 38.487 0.191 0.000 0.974 190 N HN 0.089 nan 8.380 nan 0.000 0.482 191 R N 0.333 120.888 120.500 0.093 0.000 2.725 191 R HA 0.328 4.668 4.340 -0.000 0.000 0.277 191 R C -1.801 174.532 176.300 0.055 0.000 0.987 191 R CA -1.607 54.529 56.100 0.060 0.000 0.901 191 R CB 2.360 32.682 30.300 0.037 0.000 1.207 191 R HN -0.090 nan 8.270 nan 0.000 0.463 192 P HA -0.177 nan 4.420 nan 0.000 0.215 192 P C -0.202 177.156 177.300 0.097 0.000 1.157 192 P CA 1.557 64.699 63.100 0.069 0.000 0.868 192 P CB 0.288 32.027 31.700 0.065 0.000 0.788 193 R N -1.246 119.305 120.500 0.085 0.000 2.701 193 R HA 0.600 4.940 4.340 -0.000 0.000 0.281 193 R C -0.764 175.561 176.300 0.041 0.000 1.367 193 R CA -0.349 55.817 56.100 0.109 0.000 1.510 193 R CB 0.213 30.594 30.300 0.134 0.000 1.306 193 R HN -0.172 nan 8.270 nan 0.000 0.682 194 S N 1.380 117.096 115.700 0.027 0.000 2.548 194 S HA 0.811 5.281 4.470 -0.000 0.000 0.286 194 S C -1.003 173.583 174.600 -0.024 0.000 1.098 194 S CA -0.699 57.435 58.200 -0.109 0.000 0.930 194 S CB 1.348 64.466 63.200 -0.137 0.000 1.070 194 S HN 0.437 nan 8.310 nan 0.000 0.480 195 F N -0.699 119.175 119.950 -0.127 0.000 2.686 195 F HA 0.798 5.325 4.527 -0.000 0.000 0.311 195 F C -1.235 174.487 175.800 -0.132 0.000 1.128 195 F CA -1.311 56.606 58.000 -0.139 0.000 0.946 195 F CB 0.989 39.932 39.000 -0.096 0.000 1.336 195 F HN 0.393 nan 8.300 nan 0.000 0.457 196 M N 1.214 120.870 119.600 0.094 0.000 2.716 196 M HA 0.685 5.165 4.480 -0.000 0.000 0.307 196 M C -0.849 175.550 176.300 0.165 0.000 1.223 196 M CA -0.801 54.523 55.300 0.039 0.000 0.871 196 M CB 2.572 35.162 32.600 -0.017 0.000 1.739 196 M HN 0.842 nan 8.290 nan 0.000 0.475 197 T N 0.932 115.555 114.554 0.113 0.000 2.900 197 T HA 0.682 5.031 4.350 -0.000 0.000 0.303 197 T C -1.382 173.366 174.700 0.079 0.000 1.142 197 T CA -0.634 61.534 62.100 0.113 0.000 1.007 197 T CB 1.106 70.051 68.868 0.129 0.000 1.156 197 T HN 0.530 nan 8.240 nan 0.000 0.490 198 I N 3.280 123.901 120.570 0.085 0.000 2.342 198 I HA 0.389 4.559 4.170 -0.000 0.000 0.291 198 I C 0.238 176.418 176.117 0.104 0.000 1.010 198 I CA -0.620 60.724 61.300 0.072 0.000 1.308 198 I CB 0.739 38.771 38.000 0.053 0.000 1.400 198 I HN 0.561 nan 8.210 nan 0.000 0.488 199 c N 3.507 122.144 118.600 0.061 0.000 2.486 199 c HA 0.406 4.976 4.570 -0.000 0.000 0.348 199 c C 1.868 175.950 174.090 -0.013 0.000 1.203 199 c CA -0.564 55.786 56.329 0.036 0.000 1.911 199 c CB 1.262 43.776 42.510 0.006 0.000 2.340 199 c HN 1.000 nan 8.230 nan 0.000 0.511 200 G N 0.818 109.605 108.800 -0.021 0.000 2.527 200 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.219 200 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.219 200 G C 0.904 175.721 174.900 -0.138 0.000 1.117 200 G CA 1.255 46.315 45.100 -0.066 0.000 0.759 200 G HN 0.941 nan 8.290 nan 0.000 0.556 201 D N -0.726 119.582 120.400 -0.152 0.000 2.339 201 D HA 0.163 4.803 4.640 -0.000 0.000 0.217 201 D C 1.640 177.736 176.300 -0.340 0.000 1.050 201 D CA 0.605 54.488 54.000 -0.195 0.000 0.856 201 D CB -0.427 40.294 40.800 -0.132 0.000 0.922 201 D HN 0.435 nan 8.370 nan 0.000 0.518 202 G N -0.472 108.029 108.800 -0.498 0.000 2.157 202 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.248 202 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.248 202 G C 0.523 175.074 174.900 -0.582 0.000 0.979 202 G CA 0.068 44.536 45.100 -1.053 0.000 0.650 202 G HN 0.817 nan 8.290 nan 0.000 0.529 203 G N -1.172 107.475 108.800 -0.254 0.000 2.887 203 G HA2 0.767 4.727 3.960 -0.000 0.000 0.277 203 G HA3 0.767 4.727 3.960 -0.000 0.000 0.277 203 G C -0.549 174.332 174.900 -0.032 0.000 1.346 203 G CA -1.115 43.921 45.100 -0.107 0.000 1.058 203 G HN 0.625 nan 8.290 nan 0.000 0.535 204 L N -0.080 121.139 121.223 -0.006 0.000 2.346 204 L HA 0.509 4.849 4.340 -0.000 0.000 0.276 204 L C -1.021 175.850 176.870 0.002 0.000 1.006 204 L CA -0.852 53.995 54.840 0.012 0.000 0.817 204 L CB 2.092 44.175 42.059 0.040 0.000 1.272 204 L HN 0.331 nan 8.230 nan 0.000 0.421 205 L N 2.325 123.548 121.223 0.000 0.000 2.287 205 L HA 0.536 4.876 4.340 -0.000 0.000 0.287 205 L C -0.281 176.552 176.870 -0.062 0.000 1.022 205 L CA 0.363 55.188 54.840 -0.024 0.000 0.814 205 L CB 1.739 43.793 42.059 -0.009 0.000 1.217 205 L HN 0.477 nan 8.230 nan 0.000 0.420 206 T N 6.251 120.742 114.554 -0.104 0.000 2.829 206 T HA 0.602 4.952 4.350 -0.000 0.000 0.282 206 T C -0.389 174.136 174.700 -0.292 0.000 0.990 206 T CA -0.276 61.708 62.100 -0.193 0.000 1.028 206 T CB 0.937 69.718 68.868 -0.145 0.000 0.951 206 T HN 0.308 nan 8.240 nan 0.000 0.460 207 I N 3.967 124.204 120.570 -0.555 0.000 2.436 207 I HA 0.382 4.552 4.170 -0.000 0.000 0.289 207 I C -0.333 175.401 176.117 -0.638 0.000 1.010 207 I CA -0.898 60.007 61.300 -0.658 0.000 1.098 207 I CB 1.772 39.165 38.000 -1.011 0.000 1.266 207 I HN 0.539 nan 8.210 nan 0.000 0.434 208 N N 7.377 125.860 118.700 -0.362 0.000 2.407 208 N HA 0.509 5.249 4.740 -0.000 0.000 0.277 208 N C -0.627 174.762 175.510 -0.201 0.000 0.995 208 N CA -0.475 52.427 53.050 -0.247 0.000 0.903 208 N CB 2.583 40.977 38.487 -0.156 0.000 1.218 208 N HN 0.425 nan 8.380 nan 0.000 0.487 209 L N 0.668 121.782 121.223 -0.182 0.000 2.379 209 L HA 0.552 4.892 4.340 -0.000 0.000 0.269 209 L C 1.489 178.272 176.870 -0.144 0.000 1.084 209 L CA -0.807 53.916 54.840 -0.195 0.000 0.802 209 L CB 0.951 42.828 42.059 -0.303 0.000 1.175 209 L HN 0.424 nan 8.230 nan 0.000 0.448 210 G N 0.091 108.806 108.800 -0.142 0.000 2.557 210 G HA2 0.181 4.141 3.960 -0.000 0.000 0.292 210 G HA3 0.181 4.141 3.960 -0.000 0.000 0.292 210 G C 0.365 175.252 174.900 -0.021 0.000 1.237 210 G CA -0.378 44.682 45.100 -0.066 0.000 0.978 210 G HN 0.800 nan 8.290 nan 0.000 0.498 211 E N -0.274 119.959 120.200 0.056 0.000 2.401 211 E HA -0.117 4.233 4.350 -0.000 0.000 0.199 211 E C 1.282 178.033 176.600 0.252 0.000 1.023 211 E CA 1.038 57.533 56.400 0.158 0.000 0.859 211 E CB 0.245 30.006 29.700 0.102 0.000 0.780 211 E HN 0.616 nan 8.360 nan 0.000 0.523 212 D N -1.530 118.950 120.400 0.133 0.000 2.360 212 D HA 0.025 4.665 4.640 -0.000 0.000 0.210 212 D C 1.365 177.719 176.300 0.090 0.000 1.047 212 D CA 0.792 54.880 54.000 0.147 0.000 0.854 212 D CB 0.568 41.401 40.800 0.055 0.000 0.936 212 D HN 0.174 nan 8.370 nan 0.000 0.514 213 G N 0.500 109.131 108.800 -0.282 0.000 2.213 213 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.236 213 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.236 213 G C 0.214 174.858 174.900 -0.427 0.000 0.991 213 G CA 0.030 44.641 45.100 -0.814 0.000 0.629 213 G HN 0.424 nan 8.290 nan 0.000 0.517 214 K N 0.467 120.730 120.400 -0.228 0.000 2.126 214 K HA 0.563 4.883 4.320 -0.000 0.000 0.257 214 K C 0.647 177.158 176.600 -0.149 0.000 1.007 214 K CA -0.633 55.562 56.287 -0.154 0.000 0.928 214 K CB 1.921 34.368 32.500 -0.089 0.000 1.013 214 K HN 0.025 nan 8.250 nan 0.000 0.473 215 V N 2.508 122.353 119.914 -0.115 0.000 2.540 215 V HA -0.055 4.065 4.120 -0.000 0.000 0.297 215 V C 0.989 177.027 176.094 -0.095 0.000 1.024 215 V CA 0.589 62.822 62.300 -0.111 0.000 1.105 215 V CB 0.665 32.435 31.823 -0.089 0.000 0.938 215 V HN 1.010 nan 8.190 nan 0.000 0.482 216 A N 4.259 127.018 122.820 -0.102 0.000 2.014 216 A HA 0.446 4.766 4.320 -0.000 0.000 0.210 216 A C 0.899 178.440 177.584 -0.071 0.000 1.188 216 A CA 0.822 52.813 52.037 -0.076 0.000 0.731 216 A CB 0.194 19.151 19.000 -0.071 0.000 0.858 216 A HN 1.099 nan 8.150 nan 0.000 0.464 217 S N -1.384 114.261 115.700 -0.091 0.000 2.615 217 S HA 0.550 5.020 4.470 -0.000 0.000 0.268 217 S C -1.273 173.261 174.600 -0.110 0.000 1.146 217 S CA -0.441 57.710 58.200 -0.082 0.000 0.818 217 S CB 0.752 63.912 63.200 -0.067 0.000 1.111 217 S HN 0.850 nan 8.310 nan 0.000 0.465 218 Q N -0.276 119.468 119.800 -0.092 0.000 2.435 218 Q HA 0.815 5.155 4.340 -0.000 0.000 0.282 218 Q C -1.404 174.551 176.000 -0.074 0.000 1.020 218 Q CA -0.977 54.763 55.803 -0.105 0.000 0.820 218 Q CB 1.909 30.588 28.738 -0.099 0.000 1.436 218 Q HN 1.239 nan 8.270 nan 0.000 0.395 219 S N 0.650 116.305 115.700 -0.074 0.000 2.556 219 S HA 0.716 5.186 4.470 -0.000 0.000 0.271 219 S C -1.105 173.472 174.600 -0.039 0.000 1.135 219 S CA -1.041 57.131 58.200 -0.046 0.000 0.858 219 S CB 2.208 65.387 63.200 -0.035 0.000 1.114 219 S HN 0.671 nan 8.310 nan 0.000 0.468 220 R N 1.279 121.764 120.500 -0.025 0.000 2.494 220 R HA 0.598 4.937 4.340 -0.000 0.000 0.305 220 R C 0.108 176.403 176.300 -0.008 0.000 0.959 220 R CA -0.439 55.649 56.100 -0.020 0.000 0.864 220 R CB 2.117 32.403 30.300 -0.023 0.000 1.159 220 R HN 0.964 nan 8.270 nan 0.000 0.446 221 S N 2.260 117.961 115.700 0.001 0.000 2.655 221 S HA 0.297 4.767 4.470 -0.000 0.000 0.265 221 S C 0.177 174.778 174.600 0.002 0.000 1.240 221 S CA -0.666 57.543 58.200 0.016 0.000 0.986 221 S CB 1.208 64.431 63.200 0.039 0.000 0.985 221 S HN 0.419 nan 8.310 nan 0.000 0.562 222 K N 0.228 120.635 120.400 0.012 0.000 2.118 222 K HA 0.167 4.487 4.320 -0.000 0.000 0.240 222 K C 0.273 176.862 176.600 -0.017 0.000 1.035 222 K CA -0.509 55.777 56.287 -0.001 0.000 0.899 222 K CB 0.207 32.716 32.500 0.015 0.000 1.085 222 K HN 0.687 nan 8.250 nan 0.000 0.498 223 Q N 1.590 121.364 119.800 -0.044 0.000 2.274 223 Q HA -0.072 4.268 4.340 -0.000 0.000 0.280 223 Q C 0.483 176.456 176.000 -0.045 0.000 1.047 223 Q CA 0.224 55.969 55.803 -0.097 0.000 0.907 223 Q CB 0.664 29.326 28.738 -0.127 0.000 1.171 223 Q HN 0.594 nan 8.270 nan 0.000 0.381 224 M N 5.067 124.630 119.600 -0.061 0.000 2.556 224 M HA 0.174 4.654 4.480 -0.000 0.000 0.264 224 M C -0.682 175.638 176.300 0.034 0.000 1.163 224 M CA 0.621 55.967 55.300 0.076 0.000 1.186 224 M CB 0.582 33.269 32.600 0.145 0.000 1.321 224 M HN 0.603 nan 8.290 nan 0.000 0.485 225 F N -1.751 118.004 119.950 -0.325 0.000 2.626 225 F HA 0.622 5.148 4.527 -0.000 0.000 0.311 225 F C -0.731 174.913 175.800 -0.260 0.000 1.088 225 F CA -1.325 56.371 58.000 -0.506 0.000 0.949 225 F CB 1.005 39.401 39.000 -1.006 0.000 1.322 225 F HN -0.254 nan 8.300 nan 0.000 0.461 226 S N 1.597 117.218 115.700 -0.132 0.000 2.439 226 S HA 0.324 4.794 4.470 -0.000 0.000 0.282 226 S C 0.744 175.285 174.600 -0.097 0.000 1.170 226 S CA -0.555 57.550 58.200 -0.159 0.000 1.054 226 S CB 0.794 63.982 63.200 -0.020 0.000 0.956 226 S HN 0.636 nan 8.310 nan 0.000 0.490 227 V N 6.955 126.698 119.914 -0.285 0.000 2.287 227 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 227 V C 2.478 178.533 176.094 -0.065 0.000 1.053 227 V CA 2.377 64.606 62.300 -0.118 0.000 1.027 227 V CB -0.775 30.929 31.823 -0.199 0.000 0.646 227 V HN 0.963 nan 8.190 nan 0.000 0.447 228 K N -0.038 120.316 120.400 -0.077 0.000 2.062 228 K HA -0.115 4.205 4.320 -0.000 0.000 0.205 228 K C 1.491 178.087 176.600 -0.007 0.000 1.051 228 K CA 1.778 58.032 56.287 -0.053 0.000 0.941 228 K CB -0.335 32.135 32.500 -0.051 0.000 0.719 228 K HN 0.371 nan 8.250 nan 0.000 0.440 229 D N 0.442 120.855 120.400 0.021 0.000 2.271 229 D HA -0.030 4.610 4.640 -0.000 0.000 0.206 229 D C -0.115 176.300 176.300 0.192 0.000 0.967 229 D CA 0.888 54.931 54.000 0.071 0.000 0.867 229 D CB 0.239 41.061 40.800 0.038 0.000 0.960 229 D HN 0.224 nan 8.370 nan 0.000 0.509 230 D N 0.153 120.663 120.400 0.184 0.000 2.978 230 D HA 0.124 4.764 4.640 -0.000 0.000 0.268 230 D C -2.709 173.628 176.300 0.061 0.000 1.252 230 D CA -1.566 52.592 54.000 0.262 0.000 0.771 230 D CB 1.170 42.180 40.800 0.350 0.000 1.361 230 D HN -0.118 nan 8.370 nan 0.000 0.558 231 P HA 0.141 nan 4.420 nan 0.000 0.268 231 P C 0.264 177.215 177.300 -0.582 0.000 1.205 231 P CA -0.228 62.612 63.100 -0.433 0.000 0.771 231 P CB 0.879 32.094 31.700 -0.809 0.000 0.858 232 I N -0.850 119.259 120.570 -0.768 0.000 2.676 232 I HA 0.487 4.657 4.170 -0.000 0.000 0.309 232 I C -0.042 175.921 176.117 -0.257 0.000 0.990 232 I CA -1.295 59.719 61.300 -0.476 0.000 1.168 232 I CB 0.645 38.221 38.000 -0.706 0.000 1.343 232 I HN 0.002 nan 8.210 nan 0.000 0.482 233 F N 3.054 123.022 119.950 0.030 0.000 2.410 233 F HA 0.276 4.803 4.527 -0.000 0.000 0.334 233 F C 1.556 177.422 175.800 0.111 0.000 1.134 233 F CA -0.411 57.659 58.000 0.117 0.000 1.227 233 F CB 0.903 39.992 39.000 0.149 0.000 1.194 233 F HN 0.513 nan 8.300 nan 0.000 0.571 234 I N 0.024 120.753 120.570 0.265 0.000 2.761 234 I HA 0.180 4.350 4.170 -0.000 0.000 0.261 234 I C 1.025 177.363 176.117 0.367 0.000 1.198 234 I CA 0.120 61.566 61.300 0.242 0.000 1.482 234 I CB -0.688 37.392 38.000 0.134 0.000 1.100 234 I HN 0.426 nan 8.210 nan 0.000 0.445 235 A N 4.609 127.646 122.820 0.363 0.000 2.515 235 A HA 0.367 4.687 4.320 -0.000 0.000 0.263 235 A C -2.220 175.471 177.584 0.178 0.000 1.096 235 A CA -0.879 51.331 52.037 0.287 0.000 0.769 235 A CB -0.739 18.427 19.000 0.275 0.000 1.040 235 A HN 0.295 nan 8.150 nan 0.000 0.505 236 P HA 0.476 nan 4.420 nan 0.000 0.285 236 P C -0.791 176.415 177.300 -0.157 0.000 1.269 236 P CA -0.511 62.413 63.100 -0.293 0.000 0.844 236 P CB 1.815 33.332 31.700 -0.304 0.000 1.094 237 A N 3.096 125.798 122.820 -0.196 0.000 2.540 237 A HA 0.394 4.714 4.320 -0.000 0.000 0.340 237 A C -0.427 177.153 177.584 -0.008 0.000 1.424 237 A CA -0.524 51.501 52.037 -0.020 0.000 0.940 237 A CB -0.706 18.326 19.000 0.055 0.000 1.149 237 A HN 0.495 nan 8.150 nan 0.000 0.505 238 L N 2.200 123.425 121.223 0.003 0.000 2.290 238 L HA 0.434 4.774 4.340 -0.000 0.000 0.284 238 L C -0.100 176.809 176.870 0.066 0.000 1.078 238 L CA 0.168 55.029 54.840 0.035 0.000 0.815 238 L CB 0.781 42.877 42.059 0.062 0.000 1.162 238 L HN 0.664 nan 8.230 nan 0.000 0.435 239 D N 2.116 122.548 120.400 0.053 0.000 2.549 239 D HA 0.160 4.800 4.640 -0.000 0.000 0.270 239 D C 0.639 176.966 176.300 0.045 0.000 1.181 239 D CA -0.396 53.625 54.000 0.034 0.000 1.070 239 D CB 1.720 42.521 40.800 0.001 0.000 1.154 239 D HN 0.437 nan 8.370 nan 0.000 0.602 240 K N -0.294 120.113 120.400 0.011 0.000 2.097 240 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 240 K C 0.669 177.287 176.600 0.031 0.000 1.049 240 K CA 1.861 58.170 56.287 0.037 0.000 0.933 240 K CB 0.081 32.585 32.500 0.008 0.000 0.717 240 K HN 0.434 nan 8.250 nan 0.000 0.442 241 D N -1.076 119.193 120.400 -0.218 0.000 2.582 241 D HA 0.069 4.709 4.640 -0.000 0.000 0.246 241 D C -0.749 174.642 176.300 -1.515 0.000 1.334 241 D CA -0.369 53.235 54.000 -0.660 0.000 0.805 241 D CB 0.001 40.608 40.800 -0.323 0.000 1.087 241 D HN 0.302 nan 8.370 nan 0.000 0.499 242 K N -1.030 118.729 120.400 -1.068 0.000 2.597 242 K HA 0.750 5.070 4.320 -0.000 0.000 0.282 242 K C -1.894 174.548 176.600 -0.264 0.000 0.975 242 K CA -1.060 54.772 56.287 -0.758 0.000 0.867 242 K CB 1.779 34.004 32.500 -0.459 0.000 1.465 242 K HN -0.043 nan 8.250 nan 0.000 0.417 243 A N 1.903 124.657 122.820 -0.110 0.000 2.386 243 A HA 0.624 4.944 4.320 -0.000 0.000 0.311 243 A C -1.329 176.012 177.584 -0.405 0.000 1.068 243 A CA -0.767 51.158 52.037 -0.186 0.000 0.743 243 A CB 0.916 19.936 19.000 0.034 0.000 1.258 243 A HN 0.718 nan 8.150 nan 0.000 0.429 244 H N 0.558 119.480 119.070 -0.247 0.000 2.529 244 H HA 0.681 5.237 4.556 -0.000 0.000 0.348 244 H C -1.528 173.523 175.328 -0.462 0.000 1.152 244 H CA -0.171 55.802 56.048 -0.126 0.000 1.202 244 H CB 1.525 31.290 29.762 0.005 0.000 1.562 244 H HN 0.537 nan 8.280 nan 0.000 0.515 245 F N 0.319 120.407 119.950 0.230 0.000 2.588 245 F HA 0.336 4.863 4.527 -0.000 0.000 0.310 245 F C 0.080 175.956 175.800 0.128 0.000 1.082 245 F CA -1.099 56.994 58.000 0.154 0.000 0.929 245 F CB 1.781 40.843 39.000 0.103 0.000 1.254 245 F HN 0.242 nan 8.300 nan 0.000 0.455 246 V N -0.382 119.702 119.914 0.284 0.000 2.732 246 V HA 0.904 5.024 4.120 -0.000 0.000 0.310 246 V C -0.208 176.117 176.094 0.384 0.000 1.053 246 V CA -0.706 61.713 62.300 0.199 0.000 0.957 246 V CB 1.301 33.145 31.823 0.035 0.000 1.018 246 V HN 0.865 nan 8.190 nan 0.000 0.452 247 S N 2.369 118.261 115.700 0.321 0.000 2.718 247 S HA 0.491 4.961 4.470 -0.000 0.000 0.300 247 S C 0.586 175.395 174.600 0.348 0.000 1.117 247 S CA -0.604 57.770 58.200 0.291 0.000 1.002 247 S CB 0.966 64.326 63.200 0.268 0.000 1.092 247 S HN 0.714 nan 8.310 nan 0.000 0.542 248 Y N -0.517 119.640 120.300 -0.237 0.000 2.298 248 Y HA -0.179 4.371 4.550 -0.000 0.000 0.287 248 Y C 1.035 176.704 175.900 -0.384 0.000 1.164 248 Y CA 1.233 59.076 58.100 -0.428 0.000 1.229 248 Y CB -0.266 37.659 38.460 -0.892 0.000 0.977 248 Y HN 0.713 nan 8.280 nan 0.000 0.538 249 Y N -1.007 119.419 120.300 0.211 0.000 2.524 249 Y HA 0.306 4.856 4.550 -0.000 0.000 0.266 249 Y C 1.485 177.436 175.900 0.084 0.000 1.180 249 Y CA 0.052 58.224 58.100 0.120 0.000 1.244 249 Y CB 0.683 39.201 38.460 0.097 0.000 1.125 249 Y HN 0.117 nan 8.280 nan 0.000 0.524 250 G N 0.442 109.346 108.800 0.173 0.000 2.132 250 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.234 250 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.234 250 G C -0.217 174.688 174.900 0.009 0.000 0.989 250 G CA -0.334 44.810 45.100 0.073 0.000 0.676 250 G HN 0.296 nan 8.290 nan 0.000 0.522 251 N N -0.713 118.008 118.700 0.035 0.000 2.482 251 N HA 0.648 5.388 4.740 -0.000 0.000 0.279 251 N C -0.129 175.219 175.510 -0.271 0.000 1.182 251 N CA -0.220 52.751 53.050 -0.133 0.000 0.969 251 N CB 1.979 40.430 38.487 -0.060 0.000 1.201 251 N HN 0.115 nan 8.380 nan 0.000 0.523 252 V N 1.916 121.437 119.914 -0.655 0.000 2.487 252 V HA 0.406 4.526 4.120 -0.000 0.000 0.298 252 V C -1.000 174.783 176.094 -0.519 0.000 1.028 252 V CA -0.648 61.257 62.300 -0.658 0.000 0.860 252 V CB 0.629 31.608 31.823 -1.407 0.000 0.991 252 V HN 0.499 nan 8.190 nan 0.000 0.427 253 Y N 1.372 121.715 120.300 0.071 0.000 2.567 253 Y HA 0.751 5.301 4.550 -0.000 0.000 0.333 253 Y C 0.617 176.746 175.900 0.381 0.000 1.106 253 Y CA -0.573 57.665 58.100 0.229 0.000 1.157 253 Y CB 2.376 40.961 38.460 0.209 0.000 1.277 253 Y HN 0.577 nan 8.280 nan 0.000 0.490 254 S N 0.398 116.408 115.700 0.517 0.000 2.549 254 S HA 0.845 5.315 4.470 -0.000 0.000 0.280 254 S C -1.431 173.371 174.600 0.336 0.000 1.109 254 S CA -0.867 57.575 58.200 0.402 0.000 0.905 254 S CB 1.795 65.201 63.200 0.343 0.000 1.081 254 S HN 0.706 nan 8.310 nan 0.000 0.477 255 A N 2.018 125.009 122.820 0.284 0.000 2.410 255 A HA 0.590 4.910 4.320 -0.000 0.000 0.289 255 A C -1.253 176.434 177.584 0.172 0.000 1.200 255 A CA -0.581 51.629 52.037 0.288 0.000 0.751 255 A CB 0.631 19.892 19.000 0.434 0.000 1.161 255 A HN 0.670 nan 8.150 nan 0.000 0.459 256 D N 2.911 123.364 120.400 0.089 0.000 2.274 256 D HA 0.447 5.087 4.640 -0.000 0.000 0.239 256 D C -0.506 175.801 176.300 0.011 0.000 1.104 256 D CA -0.225 53.727 54.000 -0.081 0.000 0.840 256 D CB 0.600 41.369 40.800 -0.053 0.000 1.100 256 D HN 0.419 nan 8.370 nan 0.000 0.477 257 F N 1.485 121.453 119.950 0.030 0.000 2.850 257 F HA 0.222 4.749 4.527 -0.000 0.000 0.329 257 F C 1.505 177.315 175.800 0.017 0.000 1.182 257 F CA -0.700 57.315 58.000 0.025 0.000 1.270 257 F CB -0.342 38.675 39.000 0.029 0.000 0.979 257 F HN 0.161 nan 8.300 nan 0.000 0.506 258 S N -0.764 114.884 115.700 -0.088 0.000 2.453 258 S HA 0.284 4.754 4.470 -0.000 0.000 0.231 258 S C 1.132 175.750 174.600 0.029 0.000 1.005 258 S CA 0.423 58.595 58.200 -0.047 0.000 0.949 258 S CB -0.507 62.637 63.200 -0.093 0.000 0.774 258 S HN 0.529 nan 8.310 nan 0.000 0.510 259 G N 0.413 109.241 108.800 0.046 0.000 2.795 259 G HA2 0.414 4.374 3.960 -0.000 0.000 0.267 259 G HA3 0.414 4.374 3.960 -0.000 0.000 0.267 259 G C -0.175 174.763 174.900 0.063 0.000 1.362 259 G CA -0.264 44.864 45.100 0.046 0.000 1.048 259 G HN 0.087 nan 8.290 nan 0.000 0.547 260 D N -0.037 120.388 120.400 0.043 0.000 2.084 260 D HA -0.048 4.592 4.640 -0.000 0.000 0.194 260 D C 0.510 176.834 176.300 0.040 0.000 0.990 260 D CA 1.097 55.118 54.000 0.035 0.000 0.826 260 D CB 0.239 41.051 40.800 0.020 0.000 0.971 260 D HN 0.263 nan 8.370 nan 0.000 0.453 261 E N 0.643 120.868 120.200 0.042 0.000 2.248 261 E HA 0.315 4.665 4.350 -0.000 0.000 0.272 261 E C -0.280 176.364 176.600 0.073 0.000 1.008 261 E CA -0.666 55.761 56.400 0.044 0.000 0.856 261 E CB 2.397 32.116 29.700 0.032 0.000 1.120 261 E HN -0.185 nan 8.360 nan 0.000 0.397 262 V N 2.773 122.738 119.914 0.084 0.000 2.488 262 V HA 0.089 4.209 4.120 -0.000 0.000 0.277 262 V C 0.110 176.266 176.094 0.103 0.000 1.046 262 V CA -0.324 62.053 62.300 0.128 0.000 0.986 262 V CB 0.486 32.394 31.823 0.142 0.000 0.989 262 V HN 0.402 nan 8.190 nan 0.000 0.475 263 K N 4.097 124.560 120.400 0.104 0.000 2.213 263 K HA 0.556 4.876 4.320 -0.000 0.000 0.270 263 K C -0.505 176.165 176.600 0.118 0.000 1.002 263 K CA -0.302 56.039 56.287 0.089 0.000 0.868 263 K CB 1.618 34.158 32.500 0.066 0.000 1.093 263 K HN 0.601 nan 8.250 nan 0.000 0.454 264 V N -0.925 119.063 119.914 0.124 0.000 2.732 264 V HA 0.762 4.882 4.120 -0.000 0.000 0.310 264 V C -0.402 175.798 176.094 0.177 0.000 1.053 264 V CA -0.566 61.834 62.300 0.166 0.000 0.957 264 V CB 1.910 33.828 31.823 0.158 0.000 1.018 264 V HN 0.690 nan 8.190 nan 0.000 0.452 265 D N 0.149 120.691 120.400 0.237 0.000 2.639 265 D HA 0.766 5.406 4.640 -0.000 0.000 0.271 265 D C -0.253 176.229 176.300 0.303 0.000 1.254 265 D CA 0.971 55.111 54.000 0.232 0.000 0.810 265 D CB 1.999 42.911 40.800 0.186 0.000 1.351 265 D HN 1.578 nan 8.370 nan 0.000 0.427 266 G N 0.416 109.350 108.800 0.223 0.000 2.423 266 G HA2 0.215 4.175 3.960 -0.000 0.000 0.684 266 G HA3 0.215 4.175 3.960 -0.000 0.000 0.684 266 G C -2.951 171.955 174.900 0.011 0.000 1.309 266 G CA -0.455 44.684 45.100 0.064 0.000 0.950 266 G HN 0.497 nan 8.290 nan 0.000 0.587 267 P HA 0.709 nan 4.420 nan 0.000 0.285 267 P C -0.824 176.432 177.300 -0.074 0.000 1.285 267 P CA -0.684 62.085 63.100 -0.551 0.000 0.854 267 P CB 1.203 32.367 31.700 -0.893 0.000 1.180 268 W N -0.887 120.300 121.300 -0.189 0.000 2.915 268 W HA 0.543 5.203 4.660 -0.000 0.000 0.337 268 W C -1.221 175.266 176.519 -0.053 0.000 1.102 268 W CA -1.109 56.187 57.345 -0.081 0.000 1.224 268 W CB 0.921 30.349 29.460 -0.053 0.000 1.416 268 W HN 0.272 nan 8.180 nan 0.000 0.503 269 S N 1.523 117.327 115.700 0.172 0.000 2.562 269 S HA 0.365 4.835 4.470 -0.000 0.000 0.275 269 S C 0.771 175.439 174.600 0.113 0.000 1.281 269 S CA -0.552 57.680 58.200 0.053 0.000 1.045 269 S CB 0.973 64.231 63.200 0.097 0.000 0.962 269 S HN 0.531 nan 8.310 nan 0.000 0.503 270 L N 3.765 124.989 121.223 0.002 0.000 2.418 270 L HA 0.243 4.583 4.340 -0.000 0.000 0.218 270 L C -0.030 177.006 176.870 0.277 0.000 1.125 270 L CA 0.370 55.282 54.840 0.121 0.000 0.835 270 L CB -0.240 41.860 42.059 0.069 0.000 0.953 270 L HN 0.469 nan 8.230 nan 0.000 0.454 271 L N 0.222 121.580 121.223 0.224 0.000 2.322 271 L HA 0.329 4.669 4.340 -0.000 0.000 0.279 271 L C -0.237 176.717 176.870 0.139 0.000 1.036 271 L CA -0.830 54.153 54.840 0.238 0.000 0.807 271 L CB 0.986 43.181 42.059 0.228 0.000 1.226 271 L HN 0.109 nan 8.230 nan 0.000 0.433 272 N N -0.678 118.075 118.700 0.088 0.000 2.604 272 N HA 0.191 4.931 4.740 -0.000 0.000 0.297 272 N C 0.140 175.688 175.510 0.064 0.000 1.266 272 N CA -0.739 52.338 53.050 0.046 0.000 0.961 272 N CB 0.485 38.963 38.487 -0.014 0.000 1.166 272 N HN 0.402 nan 8.380 nan 0.000 0.601 273 D N -0.714 119.714 120.400 0.047 0.000 2.178 273 D HA -0.173 4.466 4.640 -0.000 0.000 0.201 273 D C 1.217 177.559 176.300 0.071 0.000 0.980 273 D CA 1.077 55.111 54.000 0.057 0.000 0.842 273 D CB -0.073 40.751 40.800 0.040 0.000 0.948 273 D HN 0.792 nan 8.370 nan 0.000 0.472 274 E N 0.596 120.829 120.200 0.054 0.000 2.072 274 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 274 E C 1.237 177.919 176.600 0.136 0.000 0.985 274 E CA 0.995 57.438 56.400 0.070 0.000 0.801 274 E CB 0.229 29.944 29.700 0.026 0.000 0.750 274 E HN 0.119 nan 8.360 nan 0.000 0.452 275 D N 0.733 121.211 120.400 0.130 0.000 2.117 275 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 275 D C 1.841 178.355 176.300 0.356 0.000 0.987 275 D CA 1.119 55.278 54.000 0.266 0.000 0.829 275 D CB -0.120 40.845 40.800 0.275 0.000 0.961 275 D HN 0.218 nan 8.370 nan 0.000 0.460 276 K N 0.764 121.298 120.400 0.224 0.000 2.057 276 K HA -0.023 4.297 4.320 -0.000 0.000 0.207 276 K C 2.153 178.846 176.600 0.156 0.000 1.049 276 K CA 1.044 57.438 56.287 0.179 0.000 0.931 276 K CB -0.085 32.488 32.500 0.122 0.000 0.714 276 K HN 0.014 nan 8.250 nan 0.000 0.440 277 A N 1.419 124.325 122.820 0.144 0.000 2.070 277 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 277 A C 1.609 179.272 177.584 0.132 0.000 1.159 277 A CA 1.374 53.480 52.037 0.115 0.000 0.656 277 A CB -0.022 19.038 19.000 0.099 0.000 0.800 277 A HN 0.043 nan 8.150 nan 0.000 0.453 278 K N -0.240 120.286 120.400 0.209 0.000 2.372 278 K HA 0.090 4.410 4.320 -0.000 0.000 0.200 278 K C -0.202 176.446 176.600 0.079 0.000 1.022 278 K CA -0.144 56.260 56.287 0.195 0.000 1.125 278 K CB 0.020 32.755 32.500 0.392 0.000 0.855 278 K HN 0.498 nan 8.250 nan 0.000 0.524 279 N N 0.590 119.359 118.700 0.115 0.000 2.735 279 N HA -0.184 4.556 4.740 -0.000 0.000 0.248 279 N C -1.045 174.446 175.510 -0.031 0.000 1.083 279 N CA 0.645 53.719 53.050 0.040 0.000 0.703 279 N CB -1.404 37.070 38.487 -0.021 0.000 1.005 279 N HN 0.240 nan 8.380 nan 0.000 0.550 280 W N 0.496 121.791 121.300 -0.009 0.000 2.216 280 W HA 0.403 5.063 4.660 -0.000 0.000 0.326 280 W C 1.074 177.458 176.519 -0.225 0.000 1.319 280 W CA -0.130 57.144 57.345 -0.118 0.000 1.213 280 W CB 0.746 30.212 29.460 0.010 0.000 1.171 280 W HN 0.049 nan 8.180 nan 0.000 0.557 281 V N 1.502 121.269 119.914 -0.244 0.000 3.216 281 V HA 0.664 4.784 4.120 -0.000 0.000 0.302 281 V C -2.918 172.944 176.094 -0.387 0.000 1.286 281 V CA -3.393 58.752 62.300 -0.258 0.000 1.048 281 V CB 1.759 33.464 31.823 -0.197 0.000 1.081 281 V HN 0.224 nan 8.190 nan 0.000 0.442 282 P HA 0.639 nan 4.420 nan 0.000 0.274 282 P C -0.207 177.102 177.300 0.017 0.000 1.246 282 P CA 0.304 63.299 63.100 -0.174 0.000 0.795 282 P CB 1.029 32.592 31.700 -0.229 0.000 1.006 283 G N -0.652 108.155 108.800 0.013 0.000 2.752 283 G HA2 0.609 4.569 3.960 -0.000 0.000 0.298 283 G HA3 0.609 4.569 3.960 -0.000 0.000 0.298 283 G C -0.917 174.004 174.900 0.035 0.000 1.434 283 G CA -0.055 45.134 45.100 0.148 0.000 1.004 283 G HN 0.792 nan 8.290 nan 0.000 0.560 284 G N -0.156 108.630 108.800 -0.023 0.000 2.320 284 G HA2 0.376 4.336 3.960 -0.000 0.000 0.274 284 G HA3 0.376 4.336 3.960 -0.000 0.000 0.274 284 G C -0.537 174.287 174.900 -0.127 0.000 1.324 284 G CA 0.102 45.200 45.100 -0.003 0.000 0.957 284 G HN 0.721 nan 8.290 nan 0.000 0.481 285 Y N -0.069 120.333 120.300 0.170 0.000 3.031 285 Y HA 0.392 4.942 4.550 -0.000 0.000 0.193 285 Y C 1.694 177.753 175.900 0.266 0.000 0.940 285 Y CA 0.279 58.491 58.100 0.187 0.000 1.653 285 Y CB 0.317 38.682 38.460 -0.157 0.000 1.333 285 Y HN 0.317 nan 8.280 nan 0.000 0.451 286 N N 2.985 121.887 118.700 0.338 0.000 3.245 286 N HA 0.127 4.867 4.740 -0.000 0.000 0.296 286 N C 0.806 176.438 175.510 0.203 0.000 1.254 286 N CA 0.148 53.358 53.050 0.266 0.000 1.190 286 N CB 0.207 38.809 38.487 0.192 0.000 1.460 286 N HN 0.481 nan 8.380 nan 0.000 0.538 287 L N -1.004 120.306 121.223 0.144 0.000 2.599 287 L HA 0.191 4.531 4.340 -0.000 0.000 0.230 287 L C 0.360 177.047 176.870 -0.305 0.000 1.141 287 L CA 0.214 55.051 54.840 -0.004 0.000 0.877 287 L CB 0.023 42.050 42.059 -0.054 0.000 1.009 287 L HN -0.091 nan 8.230 nan 0.000 0.447 288 V N -2.545 117.265 119.914 -0.173 0.000 3.074 288 V HA 1.039 5.159 4.120 -0.000 0.000 0.314 288 V C -0.062 175.985 176.094 -0.079 0.000 1.117 288 V CA 0.050 62.252 62.300 -0.162 0.000 1.014 288 V CB 1.240 33.004 31.823 -0.098 0.000 1.057 288 V HN 0.118 nan 8.190 nan 0.000 0.438 289 G N 0.874 109.666 108.800 -0.012 0.000 2.698 289 G HA2 0.658 4.618 3.960 -0.000 0.000 0.293 289 G HA3 0.658 4.618 3.960 -0.000 0.000 0.293 289 G C -2.312 172.687 174.900 0.164 0.000 1.437 289 G CA -0.740 44.388 45.100 0.047 0.000 0.852 289 G HN 1.206 nan 8.290 nan 0.000 0.499 290 L N 1.018 122.329 121.223 0.147 0.000 2.381 290 L HA 0.557 4.897 4.340 -0.000 0.000 0.274 290 L C -0.582 176.406 176.870 0.197 0.000 0.988 290 L CA -0.866 54.091 54.840 0.195 0.000 0.824 290 L CB 1.836 43.982 42.059 0.145 0.000 1.263 290 L HN 0.709 nan 8.230 nan 0.000 0.410 291 H N 5.146 124.333 119.070 0.195 0.000 2.787 291 H HA 0.299 4.855 4.556 -0.000 0.000 0.275 291 H C 0.589 175.971 175.328 0.091 0.000 1.183 291 H CA -0.098 56.031 56.048 0.136 0.000 1.290 291 H CB 0.727 30.624 29.762 0.224 0.000 1.438 291 H HN 0.765 nan 8.280 nan 0.000 0.487 292 R N 2.747 123.161 120.500 -0.144 0.000 2.103 292 R HA -0.176 4.164 4.340 -0.000 0.000 0.242 292 R C 2.196 178.443 176.300 -0.089 0.000 1.142 292 R CA 1.595 57.643 56.100 -0.086 0.000 0.960 292 R CB -0.079 30.169 30.300 -0.086 0.000 0.858 292 R HN 0.566 nan 8.270 nan 0.000 0.439 293 A N 0.852 123.531 122.820 -0.236 0.000 1.972 293 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 293 A C 2.158 179.802 177.584 0.101 0.000 1.169 293 A CA 2.029 54.027 52.037 -0.065 0.000 0.635 293 A CB -0.289 18.669 19.000 -0.069 0.000 0.810 293 A HN 0.471 nan 8.150 nan 0.000 0.446 294 S N -3.513 112.351 115.700 0.273 0.000 2.505 294 S HA 0.425 4.895 4.470 -0.000 0.000 0.216 294 S C 1.416 176.089 174.600 0.122 0.000 1.018 294 S CA 1.100 59.425 58.200 0.209 0.000 0.911 294 S CB 0.212 63.548 63.200 0.225 0.000 0.818 294 S HN 1.908 nan 8.310 nan 0.000 0.497 295 G N 1.740 110.621 108.800 0.134 0.000 2.157 295 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.248 295 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.248 295 G C 0.048 174.975 174.900 0.046 0.000 0.979 295 G CA -0.160 44.983 45.100 0.072 0.000 0.650 295 G HN 0.553 nan 8.290 nan 0.000 0.529 296 R N -0.138 120.412 120.500 0.084 0.000 2.442 296 R HA 0.517 4.857 4.340 -0.000 0.000 0.291 296 R C 0.421 176.693 176.300 -0.047 0.000 1.069 296 R CA 0.074 56.144 56.100 -0.050 0.000 1.022 296 R CB 0.742 30.972 30.300 -0.117 0.000 0.976 296 R HN 0.420 nan 8.270 nan 0.000 0.443 297 M N 3.414 122.904 119.600 -0.183 0.000 2.294 297 M HA 0.322 4.802 4.480 -0.000 0.000 0.335 297 M C -1.623 174.509 176.300 -0.280 0.000 1.079 297 M CA -0.699 54.547 55.300 -0.089 0.000 0.982 297 M CB 1.113 33.683 32.600 -0.050 0.000 1.651 297 M HN 0.422 nan 8.290 nan 0.000 0.437 298 Y N 3.570 123.829 120.300 -0.069 0.000 2.360 298 Y HA 0.690 5.240 4.550 -0.000 0.000 0.337 298 Y C -0.489 175.276 175.900 -0.224 0.000 1.039 298 Y CA -0.761 57.261 58.100 -0.129 0.000 1.109 298 Y CB 1.632 39.989 38.460 -0.171 0.000 1.201 298 Y HN 0.403 nan 8.280 nan 0.000 0.458 299 V N 3.568 123.411 119.914 -0.118 0.000 2.888 299 V HA 0.363 4.483 4.120 -0.000 0.000 0.309 299 V C -0.819 175.157 176.094 -0.197 0.000 1.114 299 V CA -1.570 60.589 62.300 -0.235 0.000 0.940 299 V CB 1.987 33.706 31.823 -0.173 0.000 1.021 299 V HN 0.578 nan 8.190 nan 0.000 0.426 300 F N 4.647 124.535 119.950 -0.105 0.000 2.427 300 F HA 0.608 5.135 4.527 -0.000 0.000 0.352 300 F C 0.457 176.159 175.800 -0.164 0.000 1.100 300 F CA -0.207 57.742 58.000 -0.086 0.000 1.191 300 F CB 1.068 40.039 39.000 -0.048 0.000 1.128 300 F HN 0.221 nan 8.300 nan 0.000 0.533 301 M N 4.212 123.836 119.600 0.040 0.000 2.619 301 M HA 0.395 4.875 4.480 -0.000 0.000 0.297 301 M C -0.656 175.750 176.300 0.176 0.000 1.229 301 M CA -0.644 54.582 55.300 -0.124 0.000 0.860 301 M CB 2.477 34.622 32.600 -0.758 0.000 1.741 301 M HN 0.627 nan 8.290 nan 0.000 0.462 302 H N -0.443 118.638 119.070 0.018 0.000 3.012 302 H HA 0.676 5.232 4.556 -0.000 0.000 0.367 302 H C -3.322 171.626 175.328 -0.633 0.000 1.211 302 H CA -1.726 54.202 56.048 -0.201 0.000 1.139 302 H CB 1.946 31.660 29.762 -0.079 0.000 1.838 302 H HN 0.294 nan 8.280 nan 0.000 0.550 303 P HA 0.096 nan 4.420 nan 0.000 0.281 303 P C -0.505 176.507 177.300 -0.480 0.000 1.281 303 P CA -0.143 62.171 63.100 -1.310 0.000 0.811 303 P CB 0.987 31.821 31.700 -1.444 0.000 1.154 304 D N -2.357 117.833 120.400 -0.350 0.000 2.772 304 D HA -0.129 4.511 4.640 -0.000 0.000 0.233 304 D C 0.775 177.016 176.300 -0.098 0.000 1.143 304 D CA 1.270 55.183 54.000 -0.145 0.000 0.700 304 D CB -1.845 38.906 40.800 -0.081 0.000 1.076 304 D HN 0.640 nan 8.370 nan 0.000 0.430 305 G N 0.323 109.035 108.800 -0.147 0.000 2.544 305 G HA2 0.416 4.376 3.960 -0.000 0.000 0.242 305 G HA3 0.416 4.376 3.960 -0.000 0.000 0.242 305 G C 0.421 175.287 174.900 -0.057 0.000 1.247 305 G CA 0.249 45.276 45.100 -0.120 0.000 0.840 305 G HN 0.417 nan 8.290 nan 0.000 0.578 306 K N -0.455 119.909 120.400 -0.060 0.000 2.755 306 K HA 0.392 4.712 4.320 -0.000 0.000 0.294 306 K C -1.105 175.492 176.600 -0.005 0.000 1.060 306 K CA -1.027 55.258 56.287 -0.003 0.000 0.845 306 K CB 0.783 33.276 32.500 -0.011 0.000 1.539 306 K HN 0.366 nan 8.250 nan 0.000 0.379 307 E N 0.250 120.480 120.200 0.050 0.000 2.585 307 E HA 0.223 4.573 4.350 -0.000 0.000 0.252 307 E C 0.816 177.433 176.600 0.028 0.000 0.981 307 E CA 2.347 58.788 56.400 0.068 0.000 0.943 307 E CB -0.180 29.569 29.700 0.081 0.000 0.923 307 E HN 0.872 nan 8.360 nan 0.000 0.486 308 G N 3.018 111.861 108.800 0.072 0.000 2.176 308 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.232 308 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.232 308 G C 0.676 175.438 174.900 -0.230 0.000 0.986 308 G CA 0.536 45.642 45.100 0.011 0.000 0.643 308 G HN 0.926 nan 8.290 nan 0.000 0.522 309 T N -1.656 112.663 114.554 -0.393 0.000 3.174 309 T HA 0.266 4.616 4.350 -0.000 0.000 0.269 309 T C 1.677 176.057 174.700 -0.532 0.000 1.017 309 T CA 0.783 62.274 62.100 -1.015 0.000 0.899 309 T CB -0.482 67.575 68.868 -1.353 0.000 1.077 309 T HN 0.722 nan 8.240 nan 0.000 0.552 310 H N 1.131 119.985 119.070 -0.359 0.000 2.561 310 H HA 0.226 4.782 4.556 -0.000 0.000 0.278 310 H C 0.808 176.079 175.328 -0.095 0.000 1.014 310 H CA 0.363 56.227 56.048 -0.306 0.000 1.211 310 H CB -0.100 29.042 29.762 -1.034 0.000 1.365 310 H HN 0.423 nan 8.280 nan 0.000 0.594 311 K N 0.204 120.400 120.400 -0.339 0.000 2.478 311 K HA 0.155 4.475 4.320 -0.000 0.000 0.205 311 K C -0.671 175.899 176.600 -0.050 0.000 1.033 311 K CA -0.529 55.586 56.287 -0.286 0.000 1.091 311 K CB 0.593 32.823 32.500 -0.451 0.000 0.844 311 K HN -0.071 nan 8.250 nan 0.000 0.507 312 F N 2.525 122.247 119.950 -0.380 0.000 2.518 312 F HA 0.141 4.668 4.527 -0.000 0.000 0.359 312 F C -1.798 173.802 175.800 -0.334 0.000 1.118 312 F CA -2.620 55.112 58.000 -0.448 0.000 1.287 312 F CB -0.044 38.426 39.000 -0.883 0.000 1.132 312 F HN -0.102 nan 8.300 nan 0.000 0.587 313 P HA 0.125 nan 4.420 nan 0.000 0.268 313 P C -1.077 176.151 177.300 -0.120 0.000 1.208 313 P CA -0.217 62.781 63.100 -0.169 0.000 0.777 313 P CB 0.458 32.044 31.700 -0.191 0.000 0.875 314 A N 2.496 125.207 122.820 -0.182 0.000 2.488 314 A HA 0.389 4.709 4.320 -0.000 0.000 0.249 314 A C 1.363 178.975 177.584 0.046 0.000 1.083 314 A CA 0.476 52.488 52.037 -0.041 0.000 0.768 314 A CB -0.303 18.599 19.000 -0.164 0.000 1.017 314 A HN 0.590 nan 8.150 nan 0.000 0.496 315 A N 2.391 125.312 122.820 0.168 0.000 1.943 315 A HA 0.283 4.603 4.320 -0.000 0.000 0.213 315 A C 0.769 178.526 177.584 0.288 0.000 1.181 315 A CA 1.017 53.172 52.037 0.197 0.000 0.653 315 A CB 0.018 19.137 19.000 0.199 0.000 0.833 315 A HN 0.843 nan 8.150 nan 0.000 0.451 316 E N -1.706 118.711 120.200 0.361 0.000 2.449 316 E HA 0.600 4.950 4.350 -0.000 0.000 0.278 316 E C -1.679 175.128 176.600 0.344 0.000 0.992 316 E CA -0.709 55.915 56.400 0.373 0.000 0.807 316 E CB 1.860 31.864 29.700 0.507 0.000 1.350 316 E HN 0.205 nan 8.360 nan 0.000 0.462 317 I N 1.376 122.158 120.570 0.355 0.000 2.406 317 I HA 0.340 4.510 4.170 -0.000 0.000 0.290 317 I C -1.058 175.294 176.117 0.392 0.000 0.999 317 I CA -0.692 60.800 61.300 0.320 0.000 1.124 317 I CB 0.838 38.974 38.000 0.226 0.000 1.289 317 I HN 0.266 nan 8.210 nan 0.000 0.441 318 W N 5.596 126.890 121.300 -0.010 0.000 2.496 318 W HA 0.549 5.209 4.660 -0.000 0.000 0.327 318 W C -0.591 175.825 176.519 -0.170 0.000 1.086 318 W CA -0.972 56.318 57.345 -0.092 0.000 1.222 318 W CB 1.419 30.817 29.460 -0.104 0.000 1.304 318 W HN -0.018 nan 8.180 nan 0.000 0.547 319 V N 5.984 125.876 119.914 -0.037 0.000 2.357 319 V HA 0.409 4.529 4.120 -0.000 0.000 0.284 319 V C 0.048 176.016 176.094 -0.210 0.000 1.018 319 V CA -0.894 61.220 62.300 -0.310 0.000 0.841 319 V CB 0.888 32.485 31.823 -0.376 0.000 0.991 319 V HN 0.337 nan 8.190 nan 0.000 0.437 320 M N 3.278 122.761 119.600 -0.194 0.000 2.404 320 M HA 0.474 4.954 4.480 -0.000 0.000 0.338 320 M C -0.454 175.793 176.300 -0.089 0.000 1.150 320 M CA -0.639 54.625 55.300 -0.061 0.000 1.016 320 M CB 1.615 34.268 32.600 0.089 0.000 1.672 320 M HN 0.546 nan 8.290 nan 0.000 0.448 321 D N 2.200 122.559 120.400 -0.067 0.000 2.396 321 D HA 0.147 4.787 4.640 -0.000 0.000 0.225 321 D C 0.975 177.212 176.300 -0.104 0.000 1.121 321 D CA 0.029 53.975 54.000 -0.090 0.000 0.853 321 D CB 1.141 41.881 40.800 -0.100 0.000 1.043 321 D HN 0.759 nan 8.370 nan 0.000 0.500 322 T N 1.381 115.879 114.554 -0.093 0.000 2.977 322 T HA -0.141 4.209 4.350 -0.000 0.000 0.271 322 T C 1.489 176.049 174.700 -0.234 0.000 1.105 322 T CA 0.957 62.968 62.100 -0.148 0.000 1.116 322 T CB 0.169 68.914 68.868 -0.206 0.000 0.878 322 T HN 0.323 nan 8.240 nan 0.000 0.509 323 K N 1.236 121.534 120.400 -0.170 0.000 2.021 323 K HA 0.005 4.325 4.320 -0.000 0.000 0.205 323 K C 2.749 179.216 176.600 -0.221 0.000 1.047 323 K CA 1.641 57.831 56.287 -0.162 0.000 0.943 323 K CB -0.367 32.075 32.500 -0.097 0.000 0.725 323 K HN 0.551 nan 8.250 nan 0.000 0.439 324 T N -1.124 113.308 114.554 -0.204 0.000 3.100 324 T HA 0.116 4.466 4.350 -0.000 0.000 0.253 324 T C 0.409 174.935 174.700 -0.289 0.000 1.118 324 T CA 0.000 61.977 62.100 -0.205 0.000 1.058 324 T CB -0.167 68.617 68.868 -0.140 0.000 0.953 324 T HN 0.143 nan 8.240 nan 0.000 0.515 325 K N 0.788 120.931 120.400 -0.430 0.000 3.088 325 K HA -0.179 4.141 4.320 -0.000 0.000 0.273 325 K C -0.308 176.174 176.600 -0.197 0.000 1.111 325 K CA 0.575 56.471 56.287 -0.651 0.000 0.803 325 K CB -1.530 30.411 32.500 -0.932 0.000 1.226 325 K HN 0.648 nan 8.250 nan 0.000 0.485 326 Q N 0.198 119.929 119.800 -0.116 0.000 2.297 326 Q HA 0.393 4.733 4.340 -0.000 0.000 0.268 326 Q C -0.337 175.636 176.000 -0.046 0.000 1.045 326 Q CA -1.031 54.736 55.803 -0.061 0.000 0.861 326 Q CB 2.103 30.786 28.738 -0.092 0.000 1.344 326 Q HN 0.156 nan 8.270 nan 0.000 0.452 327 R N 0.960 121.410 120.500 -0.084 0.000 2.265 327 R HA 0.187 4.527 4.340 -0.000 0.000 0.314 327 R C 0.437 176.634 176.300 -0.172 0.000 1.053 327 R CA -0.017 55.995 56.100 -0.147 0.000 0.931 327 R CB 0.656 30.775 30.300 -0.301 0.000 1.024 327 R HN 0.627 nan 8.270 nan 0.000 0.457 328 V N 0.801 120.618 119.914 -0.162 0.000 3.661 328 V HA 0.549 4.669 4.120 -0.000 0.000 0.271 328 V C 0.188 176.192 176.094 -0.150 0.000 1.315 328 V CA 0.604 62.817 62.300 -0.145 0.000 1.072 328 V CB 0.121 31.870 31.823 -0.123 0.000 0.830 328 V HN 0.714 nan 8.190 nan 0.000 0.443 329 A N 1.204 123.916 122.820 -0.180 0.000 2.599 329 A HA 0.849 5.169 4.320 -0.000 0.000 0.294 329 A C -0.845 176.632 177.584 -0.179 0.000 1.055 329 A CA -0.772 51.174 52.037 -0.152 0.000 0.683 329 A CB 1.326 20.274 19.000 -0.087 0.000 1.278 329 A HN 0.686 nan 8.150 nan 0.000 0.412 330 R N 0.847 121.259 120.500 -0.146 0.000 2.522 330 R HA 0.777 5.117 4.340 -0.000 0.000 0.283 330 R C -1.120 175.196 176.300 0.025 0.000 1.074 330 R CA -0.517 55.529 56.100 -0.090 0.000 0.925 330 R CB 1.053 31.140 30.300 -0.355 0.000 1.205 330 R HN 1.236 nan 8.270 nan 0.000 0.436 331 I N -1.891 118.753 120.570 0.124 0.000 3.174 331 I HA 0.651 4.821 4.170 -0.000 0.000 0.313 331 I C -2.756 173.474 176.117 0.189 0.000 1.155 331 I CA -3.444 57.938 61.300 0.136 0.000 0.977 331 I CB 2.516 40.595 38.000 0.133 0.000 1.248 331 I HN 0.305 nan 8.210 nan 0.000 0.453 332 P HA 0.107 nan 4.420 nan 0.000 0.264 332 P C 0.621 178.043 177.300 0.202 0.000 1.193 332 P CA 0.231 63.442 63.100 0.186 0.000 0.763 332 P CB 0.818 32.611 31.700 0.155 0.000 0.810 333 G N 3.380 112.292 108.800 0.186 0.000 2.623 333 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.214 333 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.214 333 G C 0.445 175.396 174.900 0.085 0.000 1.138 333 G CA -0.206 44.985 45.100 0.152 0.000 0.794 333 G HN 0.539 nan 8.290 nan 0.000 0.535 334 R N 0.134 120.684 120.500 0.083 0.000 3.641 334 R HA -0.157 4.183 4.340 -0.000 0.000 0.286 334 R C -0.165 176.118 176.300 -0.028 0.000 1.153 334 R CA 0.603 56.731 56.100 0.045 0.000 0.775 334 R CB -2.073 28.281 30.300 0.090 0.000 1.215 334 R HN 0.419 nan 8.270 nan 0.000 0.474 335 D N -2.910 117.454 120.400 -0.060 0.000 2.911 335 D HA -0.213 4.427 4.640 -0.000 0.000 0.227 335 D C 0.364 176.537 176.300 -0.213 0.000 1.164 335 D CA 1.598 55.525 54.000 -0.123 0.000 0.782 335 D CB -1.074 39.666 40.800 -0.100 0.000 1.094 335 D HN 0.682 nan 8.370 nan 0.000 0.425 336 A N -0.311 122.310 122.820 -0.331 0.000 2.425 336 A HA 0.470 4.790 4.320 -0.000 0.000 0.242 336 A C 1.374 178.486 177.584 -0.787 0.000 1.077 336 A CA 0.073 51.781 52.037 -0.550 0.000 0.781 336 A CB 0.513 19.094 19.000 -0.699 0.000 1.020 336 A HN 0.269 nan 8.150 nan 0.000 0.494 337 L N 0.205 121.135 121.223 -0.489 0.000 2.730 337 L HA 0.196 4.536 4.340 -0.000 0.000 0.236 337 L C 0.496 177.472 176.870 0.176 0.000 1.061 337 L CA 0.383 55.121 54.840 -0.168 0.000 0.898 337 L CB 0.429 42.512 42.059 0.040 0.000 1.270 337 L HN 0.614 nan 8.230 nan 0.000 0.500 338 S N 0.343 116.185 115.700 0.236 0.000 2.599 338 S HA 0.814 5.284 4.470 -0.000 0.000 0.287 338 S C -0.653 174.212 174.600 0.440 0.000 1.105 338 S CA -0.619 57.813 58.200 0.386 0.000 0.899 338 S CB 2.528 65.822 63.200 0.157 0.000 1.100 338 S HN 0.181 nan 8.310 nan 0.000 0.482 339 M N -0.061 119.713 119.600 0.290 0.000 2.755 339 M HA 0.862 5.342 4.480 -0.000 0.000 0.273 339 M C -1.078 175.274 176.300 0.087 0.000 1.278 339 M CA -0.543 54.858 55.300 0.168 0.000 0.819 339 M CB 2.077 34.684 32.600 0.013 0.000 1.694 339 M HN 0.513 nan 8.290 nan 0.000 0.460 340 T N 0.699 115.299 114.554 0.077 0.000 2.957 340 T HA 0.661 5.011 4.350 -0.000 0.000 0.336 340 T C -1.987 172.815 174.700 0.169 0.000 1.462 340 T CA -0.641 61.527 62.100 0.113 0.000 1.073 340 T CB 1.559 70.507 68.868 0.134 0.000 1.319 340 T HN 0.624 nan 8.240 nan 0.000 0.485 341 I N 3.275 123.928 120.570 0.139 0.000 2.530 341 I HA 0.461 4.631 4.170 -0.000 0.000 0.297 341 I C -0.274 175.820 176.117 -0.039 0.000 1.011 341 I CA -0.733 60.603 61.300 0.061 0.000 1.107 341 I CB 1.919 39.906 38.000 -0.022 0.000 1.285 341 I HN 0.710 nan 8.210 nan 0.000 0.436 342 D N 5.509 125.729 120.400 -0.300 0.000 2.414 342 D HA 0.176 4.816 4.640 -0.000 0.000 0.232 342 D C 0.606 176.735 176.300 -0.285 0.000 1.070 342 D CA -0.340 53.319 54.000 -0.569 0.000 0.839 342 D CB 1.673 41.676 40.800 -1.328 0.000 1.079 342 D HN 0.354 nan 8.370 nan 0.000 0.521 343 Q N 2.584 122.265 119.800 -0.199 0.000 2.020 343 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 343 Q C 1.656 177.574 176.000 -0.137 0.000 0.982 343 Q CA 1.309 57.008 55.803 -0.174 0.000 0.838 343 Q CB -0.148 28.496 28.738 -0.156 0.000 0.899 343 Q HN 0.681 nan 8.270 nan 0.000 0.423 344 Q N 0.557 120.285 119.800 -0.121 0.000 2.020 344 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 344 Q C 1.635 177.605 176.000 -0.050 0.000 0.982 344 Q CA 1.361 57.120 55.803 -0.073 0.000 0.838 344 Q CB 0.134 28.837 28.738 -0.059 0.000 0.899 344 Q HN 0.102 nan 8.270 nan 0.000 0.423 345 R N 0.910 121.355 120.500 -0.091 0.000 2.313 345 R HA 0.073 4.413 4.340 -0.000 0.000 0.199 345 R C -0.327 175.959 176.300 -0.024 0.000 0.958 345 R CA 0.265 56.334 56.100 -0.052 0.000 1.047 345 R CB -0.020 30.236 30.300 -0.073 0.000 0.955 345 R HN 0.327 nan 8.270 nan 0.000 0.481 346 N N 0.590 119.289 118.700 -0.003 0.000 2.696 346 N HA -0.209 4.531 4.740 -0.000 0.000 0.256 346 N C -1.138 174.380 175.510 0.012 0.000 1.031 346 N CA 0.940 54.044 53.050 0.089 0.000 0.730 346 N CB -1.208 37.353 38.487 0.123 0.000 0.894 346 N HN 0.240 nan 8.380 nan 0.000 0.544 347 L N -0.096 121.088 121.223 -0.066 0.000 2.370 347 L HA 0.662 5.002 4.340 -0.000 0.000 0.266 347 L C 0.204 177.082 176.870 0.014 0.000 1.002 347 L CA -0.587 54.236 54.840 -0.028 0.000 0.818 347 L CB 2.311 44.323 42.059 -0.079 0.000 1.325 347 L HN 0.159 nan 8.230 nan 0.000 0.418 348 M N 3.503 123.160 119.600 0.095 0.000 2.327 348 M HA 0.568 5.048 4.480 -0.000 0.000 0.298 348 M C -2.036 174.393 176.300 0.214 0.000 1.065 348 M CA -0.469 54.877 55.300 0.077 0.000 0.916 348 M CB 1.895 34.382 32.600 -0.188 0.000 1.630 348 M HN 0.477 nan 8.290 nan 0.000 0.442 349 L N 4.044 125.374 121.223 0.178 0.000 2.329 349 L HA 0.686 5.026 4.340 -0.000 0.000 0.279 349 L C -0.005 176.960 176.870 0.159 0.000 1.014 349 L CA -0.696 54.212 54.840 0.113 0.000 0.814 349 L CB 2.070 44.055 42.059 -0.123 0.000 1.257 349 L HN 0.787 nan 8.230 nan 0.000 0.424 350 T N 0.697 115.390 114.554 0.231 0.000 2.908 350 T HA 0.763 5.113 4.350 -0.000 0.000 0.290 350 T C -0.922 173.860 174.700 0.136 0.000 1.034 350 T CA -0.784 61.483 62.100 0.278 0.000 1.010 350 T CB 2.273 71.388 68.868 0.412 0.000 1.068 350 T HN 0.350 nan 8.240 nan 0.000 0.481 351 L N 2.095 123.371 121.223 0.090 0.000 2.438 351 L HA 0.601 4.941 4.340 -0.000 0.000 0.270 351 L C -0.396 176.440 176.870 -0.057 0.000 0.972 351 L CA -0.370 54.470 54.840 0.001 0.000 0.831 351 L CB 2.066 44.122 42.059 -0.005 0.000 1.273 351 L HN 0.865 nan 8.230 nan 0.000 0.405 352 D N 1.935 122.288 120.400 -0.077 0.000 2.363 352 D HA 0.377 5.017 4.640 -0.000 0.000 0.214 352 D C 1.101 177.340 176.300 -0.102 0.000 1.093 352 D CA 0.546 54.481 54.000 -0.108 0.000 0.837 352 D CB 0.756 41.497 40.800 -0.098 0.000 0.948 352 D HN 0.915 nan 8.370 nan 0.000 0.507 353 G N -0.923 107.820 108.800 -0.095 0.000 2.352 353 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.204 353 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.204 353 G C 1.060 175.917 174.900 -0.072 0.000 1.004 353 G CA 0.030 45.068 45.100 -0.103 0.000 0.648 353 G HN 0.784 nan 8.290 nan 0.000 0.491 354 G N -0.377 108.387 108.800 -0.061 0.000 2.626 354 G HA2 0.334 4.294 3.960 -0.000 0.000 0.193 354 G HA3 0.334 4.294 3.960 -0.000 0.000 0.193 354 G C 0.069 174.935 174.900 -0.057 0.000 1.195 354 G CA 0.527 45.602 45.100 -0.042 0.000 0.864 354 G HN 0.431 nan 8.290 nan 0.000 0.790 355 N N 0.461 119.120 118.700 -0.069 0.000 2.314 355 N HA 0.564 5.304 4.740 -0.000 0.000 0.304 355 N C -1.315 174.144 175.510 -0.085 0.000 1.073 355 N CA -0.253 52.746 53.050 -0.086 0.000 0.822 355 N CB 3.024 41.469 38.487 -0.071 0.000 1.280 355 N HN -0.142 nan 8.380 nan 0.000 0.489 356 V N 2.200 122.045 119.914 -0.116 0.000 2.417 356 V HA 0.343 4.463 4.120 -0.000 0.000 0.291 356 V C -0.251 175.798 176.094 -0.076 0.000 1.024 356 V CA -0.848 61.395 62.300 -0.095 0.000 0.861 356 V CB 1.358 33.093 31.823 -0.147 0.000 0.985 356 V HN 0.549 nan 8.190 nan 0.000 0.436 357 N N 3.279 121.967 118.700 -0.020 0.000 2.399 357 N HA 0.528 5.268 4.740 -0.000 0.000 0.295 357 N C -0.893 174.592 175.510 -0.041 0.000 1.048 357 N CA -0.346 52.666 53.050 -0.063 0.000 0.886 357 N CB 2.515 41.000 38.487 -0.004 0.000 1.185 357 N HN 0.358 nan 8.380 nan 0.000 0.487 358 V N 3.084 122.914 119.914 -0.141 0.000 2.370 358 V HA 0.388 4.508 4.120 -0.000 0.000 0.283 358 V C -0.885 175.129 176.094 -0.134 0.000 1.023 358 V CA -0.560 61.720 62.300 -0.032 0.000 0.857 358 V CB 0.082 31.936 31.823 0.051 0.000 0.985 358 V HN 0.502 nan 8.190 nan 0.000 0.443 359 Y N 1.737 122.068 120.300 0.052 0.000 2.485 359 Y HA 0.525 5.075 4.550 -0.000 0.000 0.345 359 Y C 0.001 175.920 175.900 0.031 0.000 0.998 359 Y CA -1.151 56.975 58.100 0.042 0.000 1.059 359 Y CB 1.708 40.186 38.460 0.029 0.000 1.234 359 Y HN 0.679 nan 8.280 nan 0.000 0.461 360 D N 3.148 123.669 120.400 0.201 0.000 2.317 360 D HA 0.264 4.904 4.640 -0.000 0.000 0.234 360 D C -0.090 176.268 176.300 0.097 0.000 1.112 360 D CA -0.389 53.682 54.000 0.118 0.000 0.840 360 D CB 0.546 41.402 40.800 0.093 0.000 1.078 360 D HN 0.557 nan 8.370 nan 0.000 0.486 361 I N 1.219 121.807 120.570 0.031 0.000 3.654 361 I HA 0.225 4.395 4.170 -0.000 0.000 0.337 361 I C 0.891 176.946 176.117 -0.103 0.000 1.568 361 I CA -0.500 60.787 61.300 -0.021 0.000 1.115 361 I CB 0.255 38.184 38.000 -0.118 0.000 1.300 361 I HN 0.214 nan 8.210 nan 0.000 0.471 362 S N -0.552 115.122 115.700 -0.043 0.000 2.453 362 S HA 0.071 4.541 4.470 -0.000 0.000 0.231 362 S C 0.972 175.536 174.600 -0.060 0.000 1.005 362 S CA 0.447 58.617 58.200 -0.049 0.000 0.949 362 S CB -0.212 62.995 63.200 0.011 0.000 0.774 362 S HN 0.567 nan 8.310 nan 0.000 0.510 363 Q N 0.575 120.355 119.800 -0.033 0.000 2.297 363 Q HA 0.447 4.787 4.340 -0.000 0.000 0.269 363 Q C -2.153 173.833 176.000 -0.023 0.000 1.051 363 Q CA -2.398 53.391 55.803 -0.023 0.000 0.869 363 Q CB 0.993 29.730 28.738 -0.000 0.000 1.346 363 Q HN -0.019 nan 8.270 nan 0.000 0.457 364 P HA -0.178 nan 4.420 nan 0.000 0.216 364 P C -0.212 177.081 177.300 -0.012 0.000 1.154 364 P CA 1.365 64.441 63.100 -0.040 0.000 0.865 364 P CB 0.361 32.029 31.700 -0.053 0.000 0.789 365 E N 0.076 120.280 120.200 0.006 0.000 2.130 365 E HA 0.210 4.560 4.350 -0.000 0.000 0.284 365 E C -2.277 174.369 176.600 0.076 0.000 1.018 365 E CA -2.790 53.629 56.400 0.031 0.000 0.817 365 E CB 0.416 30.129 29.700 0.021 0.000 1.078 365 E HN 0.022 nan 8.360 nan 0.000 0.396 366 P HA -0.024 nan 4.420 nan 0.000 0.267 366 P C -1.281 176.151 177.300 0.220 0.000 1.200 366 P CA 0.193 63.385 63.100 0.154 0.000 0.772 366 P CB 0.443 32.182 31.700 0.064 0.000 0.855 367 K N 3.171 123.726 120.400 0.258 0.000 2.450 367 K HA 0.334 4.654 4.320 -0.000 0.000 0.257 367 K C -1.013 175.702 176.600 0.191 0.000 0.953 367 K CA -0.947 55.461 56.287 0.201 0.000 0.844 367 K CB 0.648 33.215 32.500 0.112 0.000 1.103 367 K HN 0.250 nan 8.250 nan 0.000 0.429 368 L N 6.106 127.382 121.223 0.088 0.000 2.418 368 L HA 0.107 4.447 4.340 -0.000 0.000 0.274 368 L C 0.250 177.038 176.870 -0.138 0.000 1.135 368 L CA 0.522 55.213 54.840 -0.248 0.000 0.870 368 L CB 0.439 42.344 42.059 -0.256 0.000 1.154 368 L HN 0.866 nan 8.230 nan 0.000 0.462 369 L N 4.864 125.993 121.223 -0.157 0.000 2.286 369 L HA 0.294 4.634 4.340 -0.000 0.000 0.203 369 L C 0.706 177.538 176.870 -0.064 0.000 1.068 369 L CA 0.156 54.962 54.840 -0.057 0.000 0.811 369 L CB -0.168 41.896 42.059 0.009 0.000 0.989 369 L HN 0.781 nan 8.230 nan 0.000 0.467 370 R N -1.648 118.790 120.500 -0.104 0.000 2.765 370 R HA 0.418 4.758 4.340 -0.000 0.000 0.277 370 R C -1.564 174.671 176.300 -0.109 0.000 1.028 370 R CA -0.707 55.344 56.100 -0.081 0.000 0.860 370 R CB 1.187 31.467 30.300 -0.033 0.000 1.270 370 R HN -0.320 nan 8.270 nan 0.000 0.484 371 T N 1.931 116.432 114.554 -0.088 0.000 2.824 371 T HA 0.494 4.844 4.350 -0.000 0.000 0.282 371 T C -0.252 174.396 174.700 -0.087 0.000 0.993 371 T CA -0.635 61.410 62.100 -0.092 0.000 0.967 371 T CB 0.984 69.802 68.868 -0.082 0.000 0.960 371 T HN 0.377 nan 8.240 nan 0.000 0.441 372 I N 3.386 123.885 120.570 -0.118 0.000 2.306 372 I HA 0.275 4.445 4.170 -0.000 0.000 0.288 372 I C 0.533 176.549 176.117 -0.168 0.000 1.036 372 I CA -0.573 60.627 61.300 -0.165 0.000 1.221 372 I CB 0.851 38.677 38.000 -0.290 0.000 1.385 372 I HN 0.525 nan 8.210 nan 0.000 0.472 373 E N 4.408 124.538 120.200 -0.116 0.000 2.313 373 E HA 0.385 4.735 4.350 -0.000 0.000 0.272 373 E C 0.804 177.353 176.600 -0.084 0.000 1.038 373 E CA -0.320 56.026 56.400 -0.089 0.000 0.863 373 E CB 1.233 30.898 29.700 -0.057 0.000 1.060 373 E HN 0.857 nan 8.360 nan 0.000 0.402 374 G N 1.938 110.699 108.800 -0.065 0.000 2.249 374 G HA2 -0.333 3.626 3.960 -0.000 0.000 0.273 374 G HA3 -0.333 3.626 3.960 -0.000 0.000 0.273 374 G C 0.781 175.674 174.900 -0.011 0.000 1.036 374 G CA 0.351 45.431 45.100 -0.034 0.000 0.824 374 G HN 0.625 nan 8.290 nan 0.000 0.504 375 A N -1.403 121.370 122.820 -0.079 0.000 2.066 375 A HA 0.699 5.019 4.320 -0.000 0.000 0.218 375 A C 1.514 179.248 177.584 0.250 0.000 1.157 375 A CA 2.161 54.151 52.037 -0.078 0.000 0.670 375 A CB 0.039 18.832 19.000 -0.345 0.000 0.804 375 A HN 2.424 nan 8.150 nan 0.000 0.453 376 A N -1.873 121.041 122.820 0.155 0.000 2.566 376 A HA 0.588 4.908 4.320 -0.000 0.000 0.290 376 A C 0.024 177.661 177.584 0.089 0.000 1.071 376 A CA -0.024 52.138 52.037 0.209 0.000 0.658 376 A CB 0.010 19.099 19.000 0.148 0.000 1.285 376 A HN 0.067 nan 8.150 nan 0.000 0.427 377 E N -0.390 119.858 120.200 0.081 0.000 2.166 377 E HA 0.371 4.721 4.350 -0.000 0.000 0.192 377 E C 0.478 177.080 176.600 0.003 0.000 0.967 377 E CA 0.934 57.358 56.400 0.040 0.000 0.840 377 E CB 0.499 30.234 29.700 0.058 0.000 0.795 377 E HN 0.936 nan 8.360 nan 0.000 0.470 378 A N 1.418 124.232 122.820 -0.011 0.000 3.005 378 A HA 0.314 4.634 4.320 -0.000 0.000 0.308 378 A C -0.819 176.706 177.584 -0.097 0.000 1.173 378 A CA -0.442 51.561 52.037 -0.058 0.000 0.796 378 A CB 1.042 20.024 19.000 -0.030 0.000 1.325 378 A HN -0.001 nan 8.150 nan 0.000 0.467 379 S N 1.208 116.844 115.700 -0.106 0.000 2.482 379 S HA 0.728 5.198 4.470 -0.000 0.000 0.303 379 S C 0.151 174.647 174.600 -0.174 0.000 1.091 379 S CA -0.498 57.626 58.200 -0.127 0.000 1.057 379 S CB 0.808 63.966 63.200 -0.070 0.000 1.031 379 S HN 0.594 nan 8.310 nan 0.000 0.485 380 L N 3.572 124.660 121.223 -0.225 0.000 3.069 380 L HA 0.465 4.805 4.340 -0.000 0.000 0.271 380 L C 0.243 177.018 176.870 -0.158 0.000 1.201 380 L CA 0.002 54.679 54.840 -0.271 0.000 1.015 380 L CB 0.380 42.117 42.059 -0.536 0.000 1.371 380 L HN 0.641 nan 8.230 nan 0.000 0.574 381 Q N 0.908 120.645 119.800 -0.105 0.000 2.295 381 Q HA 0.479 4.819 4.340 -0.000 0.000 0.268 381 Q C -2.097 173.894 176.000 -0.014 0.000 1.010 381 Q CA -0.185 55.593 55.803 -0.041 0.000 0.856 381 Q CB 3.632 32.345 28.738 -0.042 0.000 1.349 381 Q HN -0.082 nan 8.270 nan 0.000 0.412 382 V N 3.459 123.377 119.914 0.007 0.000 2.841 382 V HA 0.636 4.756 4.120 -0.000 0.000 0.310 382 V C -1.787 174.312 176.094 0.009 0.000 1.090 382 V CA -0.121 62.178 62.300 -0.001 0.000 0.930 382 V CB 2.448 34.239 31.823 -0.052 0.000 1.014 382 V HN 0.936 nan 8.190 nan 0.000 0.425 383 Q N 4.016 123.840 119.800 0.040 0.000 2.389 383 Q HA 0.534 4.874 4.340 -0.000 0.000 0.277 383 Q C -1.698 174.377 176.000 0.126 0.000 1.082 383 Q CA -0.478 55.378 55.803 0.090 0.000 0.810 383 Q CB 3.101 31.909 28.738 0.116 0.000 1.374 383 Q HN 0.713 nan 8.270 nan 0.000 0.422 384 F N 0.683 120.712 119.950 0.132 0.000 2.371 384 F HA 0.160 4.687 4.527 -0.000 0.000 0.329 384 F C 0.810 176.753 175.800 0.237 0.000 1.107 384 F CA -0.286 57.810 58.000 0.160 0.000 1.137 384 F CB 0.718 39.752 39.000 0.056 0.000 1.214 384 F HN 0.455 nan 8.300 nan 0.000 0.536 385 H N 3.442 122.801 119.070 0.481 0.000 2.722 385 H HA 0.213 4.769 4.556 -0.000 0.000 0.328 385 H C -2.418 173.044 175.328 0.223 0.000 1.067 385 H CA -1.957 54.315 56.048 0.373 0.000 1.447 385 H CB 1.137 31.144 29.762 0.409 0.000 1.469 385 H HN 0.232 nan 8.280 nan 0.000 0.544 386 P HA -0.045 nan 4.420 nan 0.000 0.265 386 P C -0.533 176.887 177.300 0.201 0.000 1.193 386 P CA 0.144 63.288 63.100 0.074 0.000 0.765 386 P CB 0.700 32.365 31.700 -0.058 0.000 0.823 387 V N 0.000 119.985 119.914 0.118 0.000 2.409 387 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 387 V CA 0.000 62.362 62.300 0.104 0.000 1.235 387 V CB 0.000 31.877 31.823 0.090 0.000 1.184 387 V HN 0.000 nan 8.190 nan 0.000 0.556