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 1ooa_1_A DATA FIRST_RESID 38 DATA SEQUENCE GGPYLQILEQ PKQRGFRFRY VCEGPSHGGL PGASSEKNKK SYPQVKICNY DATA SEQUENCE VGPAKVIVQL VTNGKNIHLH AHSLVGKHCE DGVCTVTAGP KDMVVGFANL DATA SEQUENCE GILHVTKKKV FETLEARMTE ACIRGYNPGL LVHSDLAYLQ AEGGGDRQLT DATA SEQUENCE DREKEIIRQA AVQQTKEMDL SVVRLMFTAF LPDSTGSFTR RLEPVVSDAI DATA SEQUENCE YDSKAPNASN LKIVRMDRTA GCVTGGEEIY LLCDKVQKDD IQIRFYEEEE DATA SEQUENCE NGGVWEGFGD FSPTDVHRQF AIVFKTPKYK DVNITKPASV FVQLRRKSDL DATA SEQUENCE ETSEPKPFLY YPE 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 38 G HA2 0.000 nan 3.960 nan 0.000 0.244 38 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 38 G C 0.000 174.924 174.900 0.040 0.000 0.946 38 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 39 G N -0.237 108.601 108.800 0.063 0.000 2.928 39 G HA2 0.695 4.654 3.960 -0.003 0.000 0.163 39 G HA3 0.695 4.654 3.960 -0.003 0.000 0.163 39 G C -2.521 172.499 174.900 0.201 0.000 1.573 39 G CA -1.012 44.152 45.100 0.106 0.000 1.084 39 G HN 0.584 nan 8.290 nan 0.000 0.569 40 P HA 0.347 nan 4.420 nan 0.000 0.276 40 P C -1.402 176.010 177.300 0.187 0.000 1.230 40 P CA 0.231 63.415 63.100 0.139 0.000 0.776 40 P CB 0.667 32.376 31.700 0.016 0.000 0.888 41 Y N 1.295 121.586 120.300 -0.016 0.000 2.615 41 Y HA 0.630 5.178 4.550 -0.003 0.000 0.341 41 Y C -1.720 174.159 175.900 -0.034 0.000 1.089 41 Y CA -1.788 56.292 58.100 -0.033 0.000 1.049 41 Y CB 0.786 39.231 38.460 -0.025 0.000 1.296 41 Y HN 0.142 nan 8.280 nan 0.000 0.470 42 L N 2.737 123.949 121.223 -0.019 0.000 2.343 42 L HA 0.575 4.914 4.340 -0.003 0.000 0.275 42 L C -1.018 175.830 176.870 -0.036 0.000 1.056 42 L CA -0.365 54.419 54.840 -0.094 0.000 0.804 42 L CB 1.675 43.700 42.059 -0.057 0.000 1.203 42 L HN 1.031 nan 8.230 nan 0.000 0.440 43 Q N 3.606 123.342 119.800 -0.107 0.000 2.289 43 Q HA 0.434 4.773 4.340 -0.003 0.000 0.270 43 Q C -1.372 174.559 176.000 -0.116 0.000 1.038 43 Q CA -0.601 55.173 55.803 -0.048 0.000 0.812 43 Q CB 2.307 31.031 28.738 -0.024 0.000 1.300 43 Q HN 0.647 nan 8.270 nan 0.000 0.427 44 I N 5.020 125.530 120.570 -0.100 0.000 2.379 44 I HA -0.019 4.149 4.170 -0.003 0.000 0.290 44 I C 0.550 176.617 176.117 -0.083 0.000 1.063 44 I CA -0.203 61.006 61.300 -0.153 0.000 1.351 44 I CB 0.779 38.722 38.000 -0.095 0.000 1.410 44 I HN 0.674 nan 8.210 nan 0.000 0.505 45 L N 5.286 126.455 121.223 -0.090 0.000 2.162 45 L HA 0.154 4.492 4.340 -0.003 0.000 0.205 45 L C 0.852 177.705 176.870 -0.027 0.000 1.086 45 L CA 1.348 56.159 54.840 -0.049 0.000 0.778 45 L CB -0.296 41.732 42.059 -0.052 0.000 0.928 45 L HN 0.598 nan 8.230 nan 0.000 0.446 46 E N -0.422 119.764 120.200 -0.024 0.000 2.274 46 E HA 0.226 4.574 4.350 -0.003 0.000 0.269 46 E C -0.884 175.731 176.600 0.025 0.000 0.891 46 E CA -0.579 55.824 56.400 0.004 0.000 0.784 46 E CB 1.020 30.728 29.700 0.012 0.000 1.225 46 E HN 0.020 nan 8.360 nan 0.000 0.412 47 Q N 3.785 123.606 119.800 0.034 0.000 2.368 47 Q HA 0.303 4.641 4.340 -0.003 0.000 0.237 47 Q C -2.088 173.950 176.000 0.064 0.000 0.987 47 Q CA -1.638 54.200 55.803 0.059 0.000 0.896 47 Q CB 0.939 29.708 28.738 0.051 0.000 1.241 47 Q HN 0.489 nan 8.270 nan 0.000 0.485 48 P HA 0.063 nan 4.420 nan 0.000 0.274 48 P C -0.592 176.729 177.300 0.035 0.000 1.237 48 P CA -0.197 62.928 63.100 0.041 0.000 0.793 48 P CB 0.808 32.513 31.700 0.009 0.000 0.977 49 K N 1.602 122.017 120.400 0.026 0.000 2.326 49 K HA 0.012 4.330 4.320 -0.003 0.000 0.275 49 K C 1.509 178.160 176.600 0.085 0.000 1.018 49 K CA -0.037 56.281 56.287 0.052 0.000 0.962 49 K CB 0.394 32.925 32.500 0.052 0.000 0.953 49 K HN 0.346 nan 8.250 nan 0.000 0.475 50 Q N 2.574 122.446 119.800 0.120 0.000 2.083 50 Q HA -0.063 4.275 4.340 -0.003 0.000 0.198 50 Q C 0.203 176.367 176.000 0.273 0.000 0.969 50 Q CA 1.258 57.181 55.803 0.199 0.000 0.838 50 Q CB 0.241 29.129 28.738 0.250 0.000 0.900 50 Q HN 0.452 nan 8.270 nan 0.000 0.436 51 R N -1.858 118.763 120.500 0.201 0.000 2.854 51 R HA 0.472 4.810 4.340 -0.003 0.000 0.271 51 R C 0.123 176.521 176.300 0.164 0.000 0.994 51 R CA 0.136 56.349 56.100 0.188 0.000 0.945 51 R CB 1.851 32.218 30.300 0.111 0.000 1.194 51 R HN 0.240 nan 8.270 nan 0.000 0.476 52 G N 0.651 109.546 108.800 0.158 0.000 2.195 52 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.224 52 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.224 52 G C -0.494 174.540 174.900 0.223 0.000 0.990 52 G CA -0.281 44.908 45.100 0.148 0.000 0.639 52 G HN 0.418 nan 8.290 nan 0.000 0.514 53 F N 2.550 122.560 119.950 0.099 0.000 2.404 53 F HA 0.761 5.287 4.527 -0.002 0.000 0.339 53 F C 0.562 176.443 175.800 0.135 0.000 1.105 53 F CA -1.476 56.605 58.000 0.136 0.000 1.087 53 F CB 1.075 40.187 39.000 0.187 0.000 1.143 53 F HN 0.076 nan 8.300 nan 0.000 0.491 54 R N 5.799 125.977 120.500 -0.537 0.000 2.294 54 R HA 0.300 4.638 4.340 -0.003 0.000 0.319 54 R C -1.373 174.754 176.300 -0.288 0.000 0.984 54 R CA -0.572 55.320 56.100 -0.346 0.000 0.861 54 R CB 0.442 30.593 30.300 -0.247 0.000 1.104 54 R HN 0.452 nan 8.270 nan 0.000 0.451 55 F N 3.299 123.124 119.950 -0.208 0.000 2.429 55 F HA 0.352 4.877 4.527 -0.003 0.000 0.348 55 F C 0.942 176.655 175.800 -0.145 0.000 1.109 55 F CA -0.411 57.504 58.000 -0.141 0.000 1.232 55 F CB 0.561 39.533 39.000 -0.046 0.000 1.157 55 F HN 0.252 nan 8.300 nan 0.000 0.564 56 R N 2.461 122.983 120.500 0.036 0.000 2.562 56 R HA 0.328 4.667 4.340 -0.003 0.000 0.298 56 R C -1.091 175.194 176.300 -0.024 0.000 0.961 56 R CA -0.899 55.214 56.100 0.022 0.000 0.881 56 R CB 1.498 31.821 30.300 0.038 0.000 1.159 56 R HN 0.461 nan 8.270 nan 0.000 0.450 57 Y N 0.170 120.455 120.300 -0.024 0.000 2.300 57 Y HA 0.010 4.559 4.550 -0.002 0.000 0.328 57 Y C 2.019 177.924 175.900 0.009 0.000 1.270 57 Y CA -0.261 57.828 58.100 -0.017 0.000 1.352 57 Y CB 0.589 39.011 38.460 -0.063 0.000 1.286 57 Y HN 0.255 nan 8.280 nan 0.000 0.536 58 V N 0.639 120.653 119.914 0.167 0.000 2.282 58 V HA -0.389 3.729 4.120 -0.003 0.000 0.249 58 V C 2.200 178.360 176.094 0.109 0.000 1.057 58 V CA 2.264 64.632 62.300 0.113 0.000 1.032 58 V CB -1.046 30.833 31.823 0.094 0.000 0.645 58 V HN 1.121 nan 8.190 nan 0.000 0.447 59 C N 0.046 119.411 119.300 0.109 0.000 2.443 59 C HA -0.040 4.418 4.460 -0.003 0.000 0.290 59 C C 2.024 177.053 174.990 0.065 0.000 1.476 59 C CA 0.432 59.491 59.018 0.067 0.000 1.772 59 C CB -1.613 26.147 27.740 0.032 0.000 1.714 59 C HN 0.655 nan 8.230 nan 0.000 0.562 60 E N 1.070 121.323 120.200 0.089 0.000 2.481 60 E HA 0.374 4.723 4.350 -0.003 0.000 0.195 60 E C 1.355 178.089 176.600 0.224 0.000 1.047 60 E CA 0.450 56.891 56.400 0.069 0.000 0.867 60 E CB -0.044 29.641 29.700 -0.025 0.000 0.858 60 E HN 0.890 nan 8.360 nan 0.000 0.513 61 G N 2.424 111.352 108.800 0.213 0.000 2.712 61 G HA2 -0.171 3.787 3.960 -0.003 0.000 0.683 61 G HA3 -0.171 3.787 3.960 -0.003 0.000 0.683 61 G C -2.803 172.206 174.900 0.181 0.000 1.320 61 G CA -0.660 44.568 45.100 0.212 0.000 0.847 61 G HN -0.002 nan 8.290 nan 0.000 0.553 62 P HA 0.559 nan 4.420 nan 0.000 0.287 62 P C -0.023 177.024 177.300 -0.422 0.000 1.296 62 P CA 0.521 63.540 63.100 -0.135 0.000 0.811 62 P CB 0.792 32.447 31.700 -0.074 0.000 1.211 63 S N -0.103 115.455 115.700 -0.236 0.000 3.255 63 S HA -0.150 4.319 4.470 -0.003 0.000 0.358 63 S C 0.560 174.972 174.600 -0.314 0.000 0.915 63 S CA 0.387 58.464 58.200 -0.205 0.000 1.335 63 S CB -2.067 61.045 63.200 -0.147 0.000 0.938 63 S HN 0.534 nan 8.310 nan 0.000 0.550 64 H N 0.183 119.282 119.070 0.049 0.000 2.542 64 H HA 0.424 4.978 4.556 -0.003 0.000 0.283 64 H C 1.369 176.741 175.328 0.073 0.000 1.059 64 H CA 0.844 56.916 56.048 0.041 0.000 1.162 64 H CB 0.571 30.338 29.762 0.008 0.000 1.539 64 H HN 0.963 nan 8.280 nan 0.000 0.543 65 G N -0.231 108.677 108.800 0.181 0.000 2.592 65 G HA2 0.057 4.015 3.960 -0.003 0.000 0.685 65 G HA3 0.057 4.015 3.960 -0.003 0.000 0.685 65 G C -0.070 175.046 174.900 0.360 0.000 1.278 65 G CA -0.593 44.654 45.100 0.245 0.000 0.822 65 G HN 0.441 nan 8.290 nan 0.000 0.652 66 G N -0.604 108.375 108.800 0.297 0.000 2.451 66 G HA2 0.700 4.659 3.960 -0.003 0.000 0.303 66 G HA3 0.700 4.659 3.960 -0.003 0.000 0.303 66 G C 0.151 175.133 174.900 0.136 0.000 1.166 66 G CA -0.424 44.807 45.100 0.219 0.000 0.884 66 G HN 1.650 nan 8.290 nan 0.000 0.514 67 L N 2.420 123.502 121.223 -0.235 0.000 2.477 67 L HA 0.347 4.686 4.340 -0.003 0.000 0.272 67 L C -1.969 174.820 176.870 -0.135 0.000 1.157 67 L CA -1.459 52.957 54.840 -0.706 0.000 0.889 67 L CB 0.436 42.127 42.059 -0.613 0.000 1.158 67 L HN 0.184 nan 8.230 nan 0.000 0.473 68 P HA 0.312 nan 4.420 nan 0.000 0.277 68 P C -0.286 177.018 177.300 0.007 0.000 1.240 68 P CA -0.398 62.716 63.100 0.024 0.000 0.798 68 P CB 0.833 32.550 31.700 0.027 0.000 0.979 69 G N 0.556 109.346 108.800 -0.016 0.000 2.562 69 G HA2 0.352 4.310 3.960 -0.003 0.000 0.275 69 G HA3 0.352 4.310 3.960 -0.003 0.000 0.275 69 G C 1.031 175.927 174.900 -0.008 0.000 1.196 69 G CA -0.093 45.010 45.100 0.004 0.000 0.908 69 G HN 0.469 nan 8.290 nan 0.000 0.524 70 A N -0.193 122.633 122.820 0.010 0.000 2.070 70 A HA 0.070 4.389 4.320 -0.003 0.000 0.220 70 A C 2.274 179.859 177.584 0.001 0.000 1.159 70 A CA 2.019 54.064 52.037 0.014 0.000 0.656 70 A CB -0.128 18.887 19.000 0.024 0.000 0.800 70 A HN 0.470 nan 8.150 nan 0.000 0.453 71 S N -0.731 114.959 115.700 -0.017 0.000 2.540 71 S HA 0.164 4.632 4.470 -0.003 0.000 0.218 71 S C 0.854 175.428 174.600 -0.044 0.000 0.977 71 S CA 0.122 58.308 58.200 -0.023 0.000 0.918 71 S CB -0.097 63.089 63.200 -0.023 0.000 0.806 71 S HN 0.519 nan 8.310 nan 0.000 0.496 72 S N 2.257 117.916 115.700 -0.069 0.000 2.558 72 S HA 0.090 4.558 4.470 -0.003 0.000 0.291 72 S C -0.146 174.422 174.600 -0.055 0.000 1.306 72 S CA 0.358 58.494 58.200 -0.106 0.000 1.056 72 S CB 0.254 63.366 63.200 -0.146 0.000 0.836 72 S HN 0.228 nan 8.310 nan 0.000 0.504 73 E N 1.986 122.153 120.200 -0.055 0.000 2.410 73 E HA 0.340 4.688 4.350 -0.003 0.000 0.269 73 E C 0.113 176.707 176.600 -0.010 0.000 0.937 73 E CA -0.876 55.513 56.400 -0.019 0.000 0.793 73 E CB 1.285 30.978 29.700 -0.012 0.000 1.314 73 E HN 0.511 nan 8.360 nan 0.000 0.447 74 K N 0.586 120.994 120.400 0.013 0.000 2.211 74 K HA 0.017 4.335 4.320 -0.003 0.000 0.203 74 K C 1.071 177.683 176.600 0.021 0.000 1.050 74 K CA 1.371 57.673 56.287 0.026 0.000 0.945 74 K CB 0.117 32.641 32.500 0.040 0.000 0.732 74 K HN 0.273 nan 8.250 nan 0.000 0.451 75 N N -0.337 118.371 118.700 0.013 0.000 2.349 75 N HA -0.047 4.691 4.740 -0.003 0.000 0.180 75 N C 0.055 175.564 175.510 -0.001 0.000 1.024 75 N CA 0.504 53.561 53.050 0.012 0.000 0.869 75 N CB 0.129 38.624 38.487 0.014 0.000 1.022 75 N HN -0.089 nan 8.380 nan 0.000 0.433 76 K N 2.102 122.492 120.400 -0.015 0.000 2.360 76 K HA 0.196 4.514 4.320 -0.003 0.000 0.235 76 K C -0.859 175.694 176.600 -0.078 0.000 1.077 76 K CA -0.166 56.100 56.287 -0.034 0.000 1.035 76 K CB 0.185 32.668 32.500 -0.028 0.000 1.623 76 K HN -0.110 nan 8.250 nan 0.000 0.462 77 K N 1.898 122.236 120.400 -0.102 0.000 2.383 77 K HA 0.123 4.441 4.320 -0.003 0.000 0.286 77 K C -0.223 176.104 176.600 -0.454 0.000 1.051 77 K CA -0.063 56.082 56.287 -0.237 0.000 0.974 77 K CB 0.765 33.158 32.500 -0.178 0.000 0.968 77 K HN 0.652 nan 8.250 nan 0.000 0.475 78 S N 2.296 117.663 115.700 -0.554 0.000 2.677 78 S HA 0.662 5.131 4.470 -0.003 0.000 0.304 78 S C -0.975 173.132 174.600 -0.822 0.000 1.108 78 S CA -0.871 56.991 58.200 -0.563 0.000 0.944 78 S CB 0.798 63.870 63.200 -0.213 0.000 1.127 78 S HN 0.451 nan 8.310 nan 0.000 0.511 79 Y N -1.432 118.884 120.300 0.027 0.000 2.644 79 Y HA 0.613 5.161 4.550 -0.003 0.000 0.338 79 Y C -2.872 173.071 175.900 0.072 0.000 1.119 79 Y CA -2.542 55.585 58.100 0.045 0.000 1.060 79 Y CB 0.478 38.974 38.460 0.060 0.000 1.294 79 Y HN 0.426 nan 8.280 nan 0.000 0.472 80 P HA 0.041 nan 4.420 nan 0.000 0.267 80 P C -1.163 176.318 177.300 0.300 0.000 1.200 80 P CA 0.098 63.355 63.100 0.262 0.000 0.772 80 P CB 0.434 32.325 31.700 0.319 0.000 0.855 81 Q N 1.370 121.254 119.800 0.139 0.000 2.327 81 Q HA 0.508 4.847 4.340 -0.003 0.000 0.265 81 Q C -1.518 174.422 176.000 -0.100 0.000 0.993 81 Q CA -0.772 55.063 55.803 0.053 0.000 0.885 81 Q CB 1.874 30.623 28.738 0.017 0.000 1.379 81 Q HN 0.306 nan 8.270 nan 0.000 0.408 82 V N -0.010 119.819 119.914 -0.141 0.000 3.158 82 V HA 0.844 4.962 4.120 -0.003 0.000 0.315 82 V C -1.296 174.708 176.094 -0.149 0.000 1.148 82 V CA -0.786 61.371 62.300 -0.239 0.000 1.042 82 V CB 2.153 33.712 31.823 -0.440 0.000 1.101 82 V HN 0.816 nan 8.190 nan 0.000 0.448 83 K N 1.209 121.519 120.400 -0.149 0.000 2.525 83 K HA 0.612 4.930 4.320 -0.003 0.000 0.254 83 K C -1.751 174.755 176.600 -0.157 0.000 0.934 83 K CA -0.817 55.393 56.287 -0.128 0.000 0.802 83 K CB 2.405 34.835 32.500 -0.115 0.000 1.295 83 K HN 0.846 nan 8.250 nan 0.000 0.433 84 I N 4.207 124.704 120.570 -0.122 0.000 2.325 84 I HA 0.214 4.382 4.170 -0.003 0.000 0.291 84 I C -0.265 175.744 176.117 -0.180 0.000 1.019 84 I CA -0.749 60.471 61.300 -0.134 0.000 1.302 84 I CB 0.924 38.918 38.000 -0.010 0.000 1.401 84 I HN 0.567 nan 8.210 nan 0.000 0.485 85 C N 5.145 124.206 119.300 -0.398 0.000 2.358 85 C HA 0.332 4.791 4.460 -0.003 0.000 0.354 85 C C 0.859 175.720 174.990 -0.214 0.000 1.183 85 C CA -0.557 58.205 59.018 -0.427 0.000 2.150 85 C CB 0.761 27.959 27.740 -0.903 0.000 2.361 85 C HN 0.916 nan 8.230 nan 0.000 0.535 86 N N 0.236 118.914 118.700 -0.036 0.000 2.725 86 N HA -0.240 4.498 4.740 -0.003 0.000 0.249 86 N C -0.879 174.721 175.510 0.151 0.000 1.103 86 N CA 1.366 54.467 53.050 0.085 0.000 0.707 86 N CB -1.478 37.112 38.487 0.173 0.000 1.043 86 N HN 0.897 nan 8.380 nan 0.000 0.553 87 Y N -1.838 118.438 120.300 -0.040 0.000 2.465 87 Y HA 0.495 5.043 4.550 -0.003 0.000 0.323 87 Y C -1.804 174.079 175.900 -0.029 0.000 1.191 87 Y CA -0.805 57.281 58.100 -0.024 0.000 1.082 87 Y CB 1.341 39.789 38.460 -0.020 0.000 1.334 87 Y HN -0.144 nan 8.280 nan 0.000 0.449 88 V N 5.848 125.306 119.914 -0.761 0.000 2.567 88 V HA 0.937 5.056 4.120 -0.003 0.000 0.298 88 V C -0.079 175.580 176.094 -0.726 0.000 1.047 88 V CA 0.245 62.225 62.300 -0.533 0.000 0.880 88 V CB 1.077 32.747 31.823 -0.255 0.000 1.009 88 V HN 1.284 nan 8.190 nan 0.000 0.429 89 G N 5.932 114.443 108.800 -0.483 0.000 2.333 89 G HA2 0.383 4.341 3.960 -0.003 0.000 0.288 89 G HA3 0.383 4.341 3.960 -0.003 0.000 0.288 89 G C -3.553 171.410 174.900 0.105 0.000 1.286 89 G CA -0.750 44.214 45.100 -0.227 0.000 0.865 89 G HN 0.461 nan 8.290 nan 0.000 0.506 90 P HA 0.482 nan 4.420 nan 0.000 0.268 90 P C -0.180 177.432 177.300 0.521 0.000 1.208 90 P CA 0.875 64.180 63.100 0.342 0.000 0.777 90 P CB 1.297 33.197 31.700 0.333 0.000 0.875 91 A N 1.283 124.409 122.820 0.510 0.000 2.599 91 A HA 0.575 4.894 4.320 -0.003 0.000 0.294 91 A C -1.456 176.213 177.584 0.142 0.000 1.055 91 A CA -0.650 51.643 52.037 0.427 0.000 0.683 91 A CB 1.197 20.359 19.000 0.269 0.000 1.278 91 A HN 0.451 nan 8.150 nan 0.000 0.412 92 K N 1.295 121.770 120.400 0.125 0.000 2.292 92 K HA 0.728 5.047 4.320 -0.003 0.000 0.257 92 K C -1.664 174.996 176.600 0.100 0.000 0.940 92 K CA -0.454 55.799 56.287 -0.057 0.000 0.811 92 K CB 1.778 34.181 32.500 -0.162 0.000 1.120 92 K HN 0.531 nan 8.250 nan 0.000 0.428 93 V N 6.312 126.261 119.914 0.059 0.000 2.531 93 V HA 0.419 4.537 4.120 -0.003 0.000 0.301 93 V C -0.184 175.967 176.094 0.095 0.000 1.034 93 V CA -0.855 61.504 62.300 0.098 0.000 0.865 93 V CB 1.300 33.229 31.823 0.176 0.000 0.995 93 V HN 0.750 nan 8.190 nan 0.000 0.424 94 I N 2.675 123.257 120.570 0.019 0.000 2.648 94 I HA 0.897 5.065 4.170 -0.003 0.000 0.304 94 I C -0.901 175.129 176.117 -0.145 0.000 1.009 94 I CA -0.972 60.270 61.300 -0.096 0.000 1.114 94 I CB 2.252 40.054 38.000 -0.330 0.000 1.293 94 I HN 0.263 nan 8.210 nan 0.000 0.449 95 V N 4.316 124.093 119.914 -0.228 0.000 2.444 95 V HA 0.457 4.576 4.120 -0.003 0.000 0.294 95 V C -0.351 175.542 176.094 -0.335 0.000 1.022 95 V CA -0.413 61.627 62.300 -0.434 0.000 0.850 95 V CB 1.278 32.719 31.823 -0.637 0.000 0.992 95 V HN 0.838 nan 8.190 nan 0.000 0.426 96 Q N 3.827 123.423 119.800 -0.340 0.000 2.387 96 Q HA 0.696 5.035 4.340 -0.003 0.000 0.273 96 Q C -1.240 174.609 176.000 -0.251 0.000 1.089 96 Q CA -0.863 54.809 55.803 -0.219 0.000 0.824 96 Q CB 3.062 31.721 28.738 -0.131 0.000 1.367 96 Q HN 0.591 nan 8.270 nan 0.000 0.443 97 L N 2.316 123.431 121.223 -0.180 0.000 2.276 97 L HA 0.519 4.858 4.340 -0.003 0.000 0.286 97 L C -0.120 176.693 176.870 -0.095 0.000 1.061 97 L CA -0.716 54.011 54.840 -0.188 0.000 0.807 97 L CB 0.813 42.758 42.059 -0.189 0.000 1.177 97 L HN 0.444 nan 8.230 nan 0.000 0.429 98 V N -0.469 119.384 119.914 -0.103 0.000 3.155 98 V HA 0.697 4.816 4.120 -0.003 0.000 0.313 98 V C 0.195 176.309 176.094 0.033 0.000 1.162 98 V CA -0.773 61.515 62.300 -0.020 0.000 1.048 98 V CB 1.714 33.502 31.823 -0.059 0.000 1.092 98 V HN 0.768 nan 8.190 nan 0.000 0.447 99 T N -0.691 113.909 114.554 0.077 0.000 2.828 99 T HA 0.294 4.643 4.350 -0.003 0.000 0.290 99 T C 0.362 175.081 174.700 0.031 0.000 1.019 99 T CA 0.250 62.416 62.100 0.109 0.000 1.031 99 T CB 0.541 69.469 68.868 0.100 0.000 1.001 99 T HN 0.905 nan 8.240 nan 0.000 0.531 100 N N 0.132 118.854 118.700 0.038 0.000 2.279 100 N HA 0.265 5.003 4.740 -0.003 0.000 0.226 100 N C 0.667 176.192 175.510 0.025 0.000 1.126 100 N CA -0.250 52.804 53.050 0.008 0.000 0.846 100 N CB -0.224 38.257 38.487 -0.011 0.000 1.050 100 N HN 0.834 nan 8.380 nan 0.000 0.502 101 G N 0.146 108.964 108.800 0.030 0.000 2.510 101 G HA2 0.114 4.072 3.960 -0.003 0.000 0.280 101 G HA3 0.114 4.072 3.960 -0.003 0.000 0.280 101 G C 0.984 175.889 174.900 0.008 0.000 1.386 101 G CA -0.304 44.816 45.100 0.034 0.000 1.047 101 G HN 0.270 nan 8.290 nan 0.000 0.527 102 K N -0.600 119.808 120.400 0.012 0.000 2.103 102 K HA -0.029 4.290 4.320 -0.003 0.000 0.204 102 K C 0.105 176.681 176.600 -0.041 0.000 1.052 102 K CA 0.727 57.012 56.287 -0.005 0.000 0.945 102 K CB -0.422 32.084 32.500 0.010 0.000 0.722 102 K HN 0.318 nan 8.250 nan 0.000 0.443 103 N N 1.959 120.623 118.700 -0.061 0.000 2.511 103 N HA 0.240 4.979 4.740 -0.003 0.000 0.249 103 N C -0.695 174.551 175.510 -0.440 0.000 0.971 103 N CA -0.400 52.532 53.050 -0.197 0.000 0.938 103 N CB 1.195 39.608 38.487 -0.123 0.000 1.131 103 N HN 0.005 nan 8.380 nan 0.000 0.505 104 I N 2.411 122.772 120.570 -0.349 0.000 2.775 104 I HA -0.050 4.119 4.170 -0.003 0.000 0.290 104 I C 0.380 176.178 176.117 -0.531 0.000 1.203 104 I CA 0.871 61.987 61.300 -0.307 0.000 1.433 104 I CB -0.375 37.522 38.000 -0.171 0.000 1.354 104 I HN 0.585 nan 8.210 nan 0.000 0.579 105 H N 3.904 122.962 119.070 -0.020 0.000 2.977 105 H HA 0.482 5.036 4.556 -0.003 0.000 0.350 105 H C -0.483 174.827 175.328 -0.030 0.000 1.238 105 H CA -0.999 55.034 56.048 -0.025 0.000 1.124 105 H CB 1.814 31.557 29.762 -0.032 0.000 1.866 105 H HN 0.423 nan 8.280 nan 0.000 0.550 106 L N 1.421 122.712 121.223 0.112 0.000 2.456 106 L HA 0.090 4.428 4.340 -0.003 0.000 0.272 106 L C 0.076 176.959 176.870 0.021 0.000 1.189 106 L CA 0.274 55.139 54.840 0.042 0.000 0.846 106 L CB 0.317 42.386 42.059 0.016 0.000 1.111 106 L HN 0.613 nan 8.230 nan 0.000 0.475 107 H N 1.461 120.487 119.070 -0.073 0.000 2.496 107 H HA 0.309 4.864 4.556 -0.003 0.000 0.342 107 H C 0.607 175.861 175.328 -0.125 0.000 1.170 107 H CA 0.192 56.165 56.048 -0.125 0.000 1.274 107 H CB 1.805 31.461 29.762 -0.176 0.000 1.538 107 H HN 0.691 nan 8.280 nan 0.000 0.542 108 A N 2.388 125.063 122.820 -0.242 0.000 2.067 108 A HA -0.011 4.307 4.320 -0.003 0.000 0.217 108 A C 0.507 178.188 177.584 0.162 0.000 1.156 108 A CA 0.464 52.465 52.037 -0.059 0.000 0.683 108 A CB -0.761 18.158 19.000 -0.135 0.000 0.808 108 A HN 0.847 nan 8.150 nan 0.000 0.455 109 H N -0.493 118.747 119.070 0.283 0.000 2.745 109 H HA 0.367 4.922 4.556 -0.002 0.000 0.373 109 H C -0.192 175.100 175.328 -0.061 0.000 1.226 109 H CA -0.085 55.969 56.048 0.011 0.000 1.435 109 H CB 0.559 30.189 29.762 -0.221 0.000 1.461 109 H HN 0.284 nan 8.280 nan 0.000 0.616 110 S N 1.340 117.058 115.700 0.030 0.000 2.513 110 S HA 0.232 4.700 4.470 -0.003 0.000 0.299 110 S C -0.971 173.582 174.600 -0.077 0.000 1.087 110 S CA -0.743 57.443 58.200 -0.024 0.000 1.012 110 S CB 1.566 64.761 63.200 -0.009 0.000 1.044 110 S HN 0.209 nan 8.310 nan 0.000 0.485 111 L N 3.134 124.310 121.223 -0.078 0.000 2.305 111 L HA 0.640 4.978 4.340 -0.003 0.000 0.281 111 L C -0.250 176.595 176.870 -0.041 0.000 1.085 111 L CA -0.025 54.762 54.840 -0.089 0.000 0.813 111 L CB 1.141 43.132 42.059 -0.114 0.000 1.157 111 L HN 0.512 nan 8.230 nan 0.000 0.436 112 V N 4.056 123.956 119.914 -0.024 0.000 3.040 112 V HA 0.996 5.114 4.120 -0.003 0.000 0.312 112 V C 0.159 176.260 176.094 0.011 0.000 1.115 112 V CA 0.580 62.879 62.300 -0.001 0.000 0.998 112 V CB 1.723 33.548 31.823 0.003 0.000 1.042 112 V HN 1.031 nan 8.190 nan 0.000 0.433 113 G N 3.347 112.150 108.800 0.005 0.000 2.337 113 G HA2 -0.109 3.849 3.960 -0.003 0.000 0.197 113 G HA3 -0.109 3.849 3.960 -0.003 0.000 0.197 113 G C -0.359 174.529 174.900 -0.021 0.000 1.238 113 G CA -0.101 44.996 45.100 -0.005 0.000 1.119 113 G HN 1.048 nan 8.290 nan 0.000 0.514 114 K N 0.927 121.302 120.400 -0.042 0.000 2.440 114 K HA 0.186 4.504 4.320 -0.003 0.000 0.275 114 K C 0.762 177.357 176.600 -0.008 0.000 1.082 114 K CA 1.276 57.496 56.287 -0.110 0.000 1.135 114 K CB -0.671 31.769 32.500 -0.100 0.000 0.864 114 K HN 0.917 nan 8.250 nan 0.000 0.479 115 H N 0.039 119.115 119.070 0.009 0.000 3.080 115 H HA -0.200 4.355 4.556 -0.002 0.000 0.254 115 H C -0.581 174.763 175.328 0.027 0.000 1.179 115 H CA 0.699 56.760 56.048 0.020 0.000 1.144 115 H CB -1.887 27.896 29.762 0.034 0.000 1.261 115 H HN 0.499 nan 8.280 nan 0.000 0.333 116 C N 0.723 120.079 119.300 0.093 0.000 2.366 116 C HA 0.633 5.092 4.460 -0.003 0.000 0.345 116 C C 0.648 175.664 174.990 0.042 0.000 1.209 116 C CA -0.299 58.757 59.018 0.062 0.000 2.050 116 C CB 1.526 29.285 27.740 0.032 0.000 2.359 116 C HN 0.591 nan 8.230 nan 0.000 0.527 117 E N 0.968 121.193 120.200 0.041 0.000 2.388 117 E HA 0.183 4.532 4.350 -0.003 0.000 0.289 117 E C -1.219 175.402 176.600 0.034 0.000 0.944 117 E CA -0.344 56.077 56.400 0.034 0.000 0.792 117 E CB 0.928 30.652 29.700 0.041 0.000 1.239 117 E HN 0.764 nan 8.360 nan 0.000 0.412 118 D N 3.173 123.587 120.400 0.023 0.000 2.772 118 D HA -0.209 4.429 4.640 -0.003 0.000 0.233 118 D C 0.713 177.024 176.300 0.020 0.000 1.143 118 D CA 1.876 55.888 54.000 0.020 0.000 0.700 118 D CB -1.253 39.559 40.800 0.021 0.000 1.076 118 D HN 1.021 nan 8.370 nan 0.000 0.430 119 G N -2.130 106.677 108.800 0.011 0.000 2.184 119 G HA2 -0.311 3.648 3.960 -0.003 0.000 0.264 119 G HA3 -0.311 3.648 3.960 -0.003 0.000 0.264 119 G C 0.337 175.228 174.900 -0.014 0.000 0.975 119 G CA 0.464 45.562 45.100 -0.004 0.000 0.642 119 G HN 0.618 nan 8.290 nan 0.000 0.536 120 V N 0.229 120.148 119.914 0.008 0.000 2.604 120 V HA 0.602 4.720 4.120 -0.003 0.000 0.305 120 V C 0.529 176.625 176.094 0.004 0.000 1.043 120 V CA -0.596 61.703 62.300 -0.002 0.000 0.888 120 V CB 1.812 33.672 31.823 0.061 0.000 0.995 120 V HN 0.517 nan 8.190 nan 0.000 0.429 121 C N 4.236 123.515 119.300 -0.034 0.000 2.307 121 C HA 0.731 5.190 4.460 -0.003 0.000 0.340 121 C C 0.499 175.517 174.990 0.047 0.000 1.275 121 C CA 0.110 59.146 59.018 0.031 0.000 1.811 121 C CB -0.155 27.597 27.740 0.020 0.000 2.372 121 C HN 0.972 nan 8.230 nan 0.000 0.531 122 T N 5.977 120.581 114.554 0.083 0.000 2.906 122 T HA 0.541 4.889 4.350 -0.003 0.000 0.302 122 T C -0.380 174.305 174.700 -0.025 0.000 1.002 122 T CA -0.381 61.740 62.100 0.036 0.000 0.988 122 T CB 0.999 69.880 68.868 0.022 0.000 0.972 122 T HN 0.903 nan 8.240 nan 0.000 0.447 123 V N 0.872 120.758 119.914 -0.047 0.000 3.001 123 V HA 0.966 5.084 4.120 -0.003 0.000 0.314 123 V C 0.115 176.104 176.094 -0.175 0.000 1.099 123 V CA -1.107 61.054 62.300 -0.232 0.000 0.989 123 V CB 1.751 33.411 31.823 -0.271 0.000 1.040 123 V HN 0.852 nan 8.190 nan 0.000 0.434 124 T N -0.051 114.373 114.554 -0.217 0.000 2.929 124 T HA 0.831 5.179 4.350 -0.003 0.000 0.284 124 T C -0.016 174.614 174.700 -0.118 0.000 1.014 124 T CA -0.130 61.865 62.100 -0.174 0.000 1.051 124 T CB 1.593 70.356 68.868 -0.174 0.000 1.028 124 T HN 1.819 nan 8.240 nan 0.000 0.485 125 A N 1.884 124.674 122.820 -0.049 0.000 2.273 125 A HA 0.740 5.059 4.320 -0.003 0.000 0.320 125 A C 0.937 178.532 177.584 0.017 0.000 1.358 125 A CA -0.535 51.489 52.037 -0.022 0.000 0.910 125 A CB -0.345 18.668 19.000 0.021 0.000 1.159 125 A HN 1.343 nan 8.150 nan 0.000 0.526 126 G N 3.228 112.021 108.800 -0.013 0.000 2.765 126 G HA2 0.212 4.171 3.960 -0.003 0.000 0.230 126 G HA3 0.212 4.171 3.960 -0.003 0.000 0.230 126 G C -0.663 174.251 174.900 0.023 0.000 1.238 126 G CA -0.136 44.966 45.100 0.003 0.000 0.854 126 G HN 0.546 nan 8.290 nan 0.000 0.579 127 P HA -0.066 nan 4.420 nan 0.000 0.225 127 P C 0.922 178.203 177.300 -0.032 0.000 1.148 127 P CA 1.369 64.475 63.100 0.010 0.000 0.779 127 P CB 0.313 32.021 31.700 0.013 0.000 0.780 128 K N -1.354 119.029 120.400 -0.029 0.000 2.362 128 K HA 0.084 4.402 4.320 -0.003 0.000 0.203 128 K C 0.631 177.206 176.600 -0.042 0.000 1.198 128 K CA -0.127 56.135 56.287 -0.042 0.000 0.908 128 K CB 0.067 32.547 32.500 -0.033 0.000 1.236 128 K HN -0.052 nan 8.250 nan 0.000 0.487 129 D N 1.268 121.647 120.400 -0.034 0.000 2.316 129 D HA 0.091 4.729 4.640 -0.003 0.000 0.245 129 D C 0.396 176.674 176.300 -0.037 0.000 1.171 129 D CA 0.010 53.987 54.000 -0.039 0.000 0.856 129 D CB 1.009 41.784 40.800 -0.041 0.000 1.090 129 D HN -0.063 nan 8.370 nan 0.000 0.476 130 M N 3.065 122.641 119.600 -0.039 0.000 2.431 130 M HA 0.138 4.617 4.480 -0.003 0.000 0.237 130 M C -0.225 176.042 176.300 -0.055 0.000 1.130 130 M CA -0.192 55.090 55.300 -0.030 0.000 1.002 130 M CB -0.150 32.438 32.600 -0.020 0.000 1.524 130 M HN 0.064 nan 8.290 nan 0.000 0.482 131 V N 1.544 121.417 119.914 -0.069 0.000 2.407 131 V HA 0.379 4.497 4.120 -0.003 0.000 0.278 131 V C 0.009 176.028 176.094 -0.125 0.000 1.037 131 V CA -0.636 61.611 62.300 -0.089 0.000 0.900 131 V CB 1.840 33.618 31.823 -0.075 0.000 0.983 131 V HN 0.007 nan 8.190 nan 0.000 0.459 132 V N 4.034 123.847 119.914 -0.169 0.000 2.555 132 V HA 0.845 4.963 4.120 -0.003 0.000 0.302 132 V C 0.583 176.414 176.094 -0.440 0.000 1.038 132 V CA -0.381 61.728 62.300 -0.318 0.000 0.887 132 V CB 1.639 33.251 31.823 -0.351 0.000 0.991 132 V HN 0.912 nan 8.190 nan 0.000 0.434 133 G N 1.849 110.330 108.800 -0.532 0.000 2.489 133 G HA2 0.736 4.695 3.960 -0.003 0.000 0.327 133 G HA3 0.736 4.695 3.960 -0.003 0.000 0.327 133 G C -1.386 173.096 174.900 -0.696 0.000 1.189 133 G CA -0.447 44.422 45.100 -0.386 0.000 0.962 133 G HN 0.479 nan 8.290 nan 0.000 0.486 134 F N 1.002 120.980 119.950 0.047 0.000 2.622 134 F HA 0.547 5.072 4.527 -0.003 0.000 0.338 134 F C 0.781 176.514 175.800 -0.112 0.000 1.334 134 F CA -0.773 57.236 58.000 0.014 0.000 1.179 134 F CB 1.123 40.176 39.000 0.088 0.000 1.471 134 F HN 0.629 nan 8.300 nan 0.000 0.576 135 A N 0.916 123.597 122.820 -0.232 0.000 2.287 135 A HA 0.340 4.659 4.320 -0.003 0.000 0.273 135 A C 1.064 178.445 177.584 -0.338 0.000 1.091 135 A CA -0.318 51.268 52.037 -0.751 0.000 0.817 135 A CB 0.091 18.440 19.000 -1.085 0.000 1.069 135 A HN 0.822 nan 8.150 nan 0.000 0.492 136 N N -1.515 116.984 118.700 -0.334 0.000 2.705 136 N HA -0.164 4.575 4.740 -0.003 0.000 0.255 136 N C -1.221 174.272 175.510 -0.029 0.000 1.008 136 N CA -0.003 52.980 53.050 -0.111 0.000 0.742 136 N CB -0.799 37.629 38.487 -0.098 0.000 0.906 136 N HN 0.448 nan 8.380 nan 0.000 0.541 137 L N 1.319 122.536 121.223 -0.010 0.000 2.296 137 L HA 0.660 4.998 4.340 -0.003 0.000 0.286 137 L C 0.745 177.655 176.870 0.066 0.000 1.023 137 L CA -0.116 54.729 54.840 0.010 0.000 0.812 137 L CB 1.423 43.471 42.059 -0.019 0.000 1.223 137 L HN 0.215 nan 8.230 nan 0.000 0.421 138 G N 4.697 113.559 108.800 0.104 0.000 2.453 138 G HA2 0.644 4.603 3.960 -0.003 0.000 0.323 138 G HA3 0.644 4.603 3.960 -0.003 0.000 0.323 138 G C -1.008 173.953 174.900 0.101 0.000 1.198 138 G CA -0.484 44.756 45.100 0.233 0.000 0.959 138 G HN 0.478 nan 8.290 nan 0.000 0.482 139 I N 1.602 122.246 120.570 0.123 0.000 2.330 139 I HA 0.178 4.346 4.170 -0.003 0.000 0.286 139 I C -0.563 175.410 176.117 -0.240 0.000 1.025 139 I CA -0.581 60.606 61.300 -0.187 0.000 1.197 139 I CB 1.671 39.344 38.000 -0.544 0.000 1.358 139 I HN 0.163 nan 8.210 nan 0.000 0.467 140 L N 7.474 128.571 121.223 -0.209 0.000 2.342 140 L HA 0.205 4.544 4.340 -0.003 0.000 0.285 140 L C 0.250 176.882 176.870 -0.397 0.000 1.095 140 L CA 0.032 54.757 54.840 -0.193 0.000 0.843 140 L CB -0.070 41.939 42.059 -0.084 0.000 1.201 140 L HN 0.435 nan 8.230 nan 0.000 0.445 141 H N 5.063 123.711 119.070 -0.703 0.000 2.944 141 H HA 0.232 4.787 4.556 -0.002 0.000 0.278 141 H C -0.374 174.543 175.328 -0.686 0.000 1.083 141 H CA -0.299 55.047 56.048 -1.170 0.000 1.479 141 H CB 0.714 29.782 29.762 -1.156 0.000 1.486 141 H HN 0.510 nan 8.280 nan 0.000 0.493 142 V N 3.303 123.258 119.914 0.068 0.000 3.185 142 V HA 0.288 4.407 4.120 -0.003 0.000 0.305 142 V C 0.771 177.090 176.094 0.374 0.000 1.090 142 V CA -0.388 62.050 62.300 0.231 0.000 1.107 142 V CB 0.616 32.598 31.823 0.265 0.000 1.061 142 V HN 0.841 nan 8.190 nan 0.000 0.480 143 T N -0.402 114.349 114.554 0.329 0.000 2.913 143 T HA 0.296 4.644 4.350 -0.003 0.000 0.287 143 T C 0.820 175.692 174.700 0.285 0.000 1.008 143 T CA -0.007 62.313 62.100 0.367 0.000 1.067 143 T CB 1.253 70.269 68.868 0.246 0.000 0.996 143 T HN 0.916 nan 8.240 nan 0.000 0.513 144 K N 1.191 121.749 120.400 0.264 0.000 2.074 144 K HA -0.178 4.140 4.320 -0.003 0.000 0.209 144 K C 2.122 178.810 176.600 0.147 0.000 1.048 144 K CA 1.557 57.962 56.287 0.197 0.000 0.926 144 K CB -0.149 32.445 32.500 0.157 0.000 0.713 144 K HN 0.628 nan 8.250 nan 0.000 0.444 145 K N 0.226 120.702 120.400 0.126 0.000 2.147 145 K HA -0.116 4.203 4.320 -0.003 0.000 0.205 145 K C 1.461 178.131 176.600 0.116 0.000 1.049 145 K CA 1.332 57.680 56.287 0.101 0.000 0.936 145 K CB 0.098 32.645 32.500 0.078 0.000 0.722 145 K HN 0.107 nan 8.250 nan 0.000 0.446 146 K N 0.466 120.945 120.400 0.132 0.000 2.387 146 K HA 0.079 4.397 4.320 -0.003 0.000 0.198 146 K C 1.394 178.070 176.600 0.127 0.000 1.022 146 K CA -0.149 56.213 56.287 0.126 0.000 1.128 146 K CB 0.661 33.229 32.500 0.114 0.000 0.853 146 K HN -0.099 nan 8.250 nan 0.000 0.523 147 V N 1.018 121.016 119.914 0.140 0.000 2.233 147 V HA -0.292 3.826 4.120 -0.003 0.000 0.247 147 V C 1.868 178.012 176.094 0.083 0.000 1.050 147 V CA 1.940 64.304 62.300 0.107 0.000 1.010 147 V CB -0.458 31.424 31.823 0.099 0.000 0.637 147 V HN 0.333 nan 8.190 nan 0.000 0.444 148 F N 1.760 121.711 119.950 0.001 0.000 2.069 148 F HA -0.257 4.269 4.527 -0.003 0.000 0.298 148 F C 2.653 178.448 175.800 -0.009 0.000 1.113 148 F CA 2.374 60.366 58.000 -0.014 0.000 1.214 148 F CB -0.357 38.636 39.000 -0.012 0.000 0.978 148 F HN 0.418 nan 8.300 nan 0.000 0.474 149 E N -1.145 119.085 120.200 0.051 0.000 2.150 149 E HA -0.165 4.183 4.350 -0.003 0.000 0.193 149 E C 1.891 178.424 176.600 -0.111 0.000 0.985 149 E CA 1.713 58.079 56.400 -0.056 0.000 0.814 149 E CB -0.907 28.849 29.700 0.093 0.000 0.752 149 E HN 0.347 nan 8.360 nan 0.000 0.466 150 T N 1.947 116.469 114.554 -0.052 0.000 2.777 150 T HA -0.072 4.276 4.350 -0.003 0.000 0.266 150 T C 1.706 176.351 174.700 -0.090 0.000 1.040 150 T CA 0.918 62.995 62.100 -0.038 0.000 1.141 150 T CB -0.161 68.719 68.868 0.019 0.000 0.868 150 T HN 0.142 nan 8.240 nan 0.000 0.444 151 L N 1.350 122.484 121.223 -0.148 0.000 2.056 151 L HA -0.029 4.309 4.340 -0.003 0.000 0.207 151 L C 2.329 179.065 176.870 -0.223 0.000 1.078 151 L CA 1.978 56.710 54.840 -0.180 0.000 0.749 151 L CB -0.857 41.074 42.059 -0.214 0.000 0.901 151 L HN 0.325 nan 8.230 nan 0.000 0.433 152 E N -0.323 119.668 120.200 -0.348 0.000 2.085 152 E HA -0.207 4.141 4.350 -0.003 0.000 0.194 152 E C 2.154 178.648 176.600 -0.177 0.000 0.994 152 E CA 1.425 57.629 56.400 -0.327 0.000 0.801 152 E CB 0.011 29.431 29.700 -0.468 0.000 0.743 152 E HN 0.610 nan 8.360 nan 0.000 0.453 153 A N 0.905 123.643 122.820 -0.137 0.000 1.930 153 A HA -0.145 4.174 4.320 -0.003 0.000 0.217 153 A C 2.088 179.632 177.584 -0.066 0.000 1.175 153 A CA 0.990 52.979 52.037 -0.081 0.000 0.627 153 A CB -0.297 18.671 19.000 -0.054 0.000 0.815 153 A HN 0.071 nan 8.150 nan 0.000 0.443 154 R N -0.585 119.875 120.500 -0.066 0.000 2.075 154 R HA -0.019 4.320 4.340 -0.003 0.000 0.232 154 R C 2.152 178.427 176.300 -0.042 0.000 1.126 154 R CA 1.671 57.745 56.100 -0.042 0.000 0.963 154 R CB -0.783 29.496 30.300 -0.034 0.000 0.858 154 R HN 0.668 nan 8.270 nan 0.000 0.435 155 M N -0.198 119.363 119.600 -0.064 0.000 2.159 155 M HA -0.132 4.347 4.480 -0.003 0.000 0.263 155 M C 2.106 178.373 176.300 -0.055 0.000 1.063 155 M CA 1.847 57.115 55.300 -0.054 0.000 1.110 155 M CB -0.609 31.946 32.600 -0.074 0.000 1.374 155 M HN 0.046 nan 8.290 nan 0.000 0.411 156 T N 0.250 114.764 114.554 -0.066 0.000 2.643 156 T HA -0.163 4.186 4.350 -0.003 0.000 0.264 156 T C 1.649 176.310 174.700 -0.066 0.000 1.045 156 T CA 1.639 63.702 62.100 -0.062 0.000 1.155 156 T CB -0.320 68.512 68.868 -0.060 0.000 0.863 156 T HN 0.439 nan 8.240 nan 0.000 0.420 157 E N 0.903 121.066 120.200 -0.061 0.000 2.097 157 E HA -0.119 4.229 4.350 -0.003 0.000 0.196 157 E C 2.431 178.970 176.600 -0.102 0.000 1.000 157 E CA 1.106 57.462 56.400 -0.074 0.000 0.804 157 E CB -0.249 29.424 29.700 -0.045 0.000 0.740 157 E HN 0.483 nan 8.360 nan 0.000 0.454 158 A N 0.115 122.903 122.820 -0.054 0.000 1.969 158 A HA -0.184 4.135 4.320 -0.003 0.000 0.218 158 A C 2.297 179.835 177.584 -0.077 0.000 1.169 158 A CA 1.102 53.123 52.037 -0.028 0.000 0.635 158 A CB -0.628 18.393 19.000 0.035 0.000 0.810 158 A HN 0.384 nan 8.150 nan 0.000 0.445 159 C N -0.959 118.293 119.300 -0.080 0.000 2.450 159 C HA 0.085 4.544 4.460 -0.003 0.000 0.279 159 C C 2.514 177.435 174.990 -0.115 0.000 1.335 159 C CA 0.644 59.606 59.018 -0.094 0.000 1.749 159 C CB -1.133 26.559 27.740 -0.081 0.000 1.963 159 C HN 0.625 nan 8.230 nan 0.000 0.501 160 I N 0.339 120.833 120.570 -0.126 0.000 2.406 160 I HA -0.100 4.068 4.170 -0.003 0.000 0.249 160 I C 2.438 178.433 176.117 -0.203 0.000 1.122 160 I CA 1.095 62.315 61.300 -0.133 0.000 1.431 160 I CB -0.364 37.568 38.000 -0.114 0.000 1.087 160 I HN 0.243 nan 8.210 nan 0.000 0.424 161 R N 0.853 121.154 120.500 -0.331 0.000 2.240 161 R HA 0.143 4.481 4.340 -0.003 0.000 0.203 161 R C 1.330 177.328 176.300 -0.503 0.000 1.011 161 R CA 0.811 56.562 56.100 -0.581 0.000 1.007 161 R CB -0.509 29.081 30.300 -1.185 0.000 0.911 161 R HN 0.451 nan 8.270 nan 0.000 0.468 162 G N 1.076 109.715 108.800 -0.269 0.000 2.160 162 G HA2 -0.264 3.695 3.960 -0.003 0.000 0.244 162 G HA3 -0.264 3.695 3.960 -0.003 0.000 0.244 162 G C -0.599 174.376 174.900 0.125 0.000 1.022 162 G CA -0.170 44.881 45.100 -0.082 0.000 0.741 162 G HN 0.223 nan 8.290 nan 0.000 0.508 163 Y N 0.892 121.202 120.300 0.016 0.000 2.632 163 Y HA 0.321 4.870 4.550 -0.003 0.000 0.336 163 Y C 1.200 177.146 175.900 0.076 0.000 1.237 163 Y CA -1.160 56.998 58.100 0.097 0.000 1.595 163 Y CB -0.796 37.701 38.460 0.063 0.000 1.508 163 Y HN 0.451 nan 8.280 nan 0.000 0.480 164 N N 0.614 119.462 118.700 0.247 0.000 2.735 164 N HA -0.218 4.521 4.740 -0.003 0.000 0.248 164 N C -2.327 173.222 175.510 0.064 0.000 1.083 164 N CA 0.352 53.474 53.050 0.122 0.000 0.703 164 N CB -0.902 37.634 38.487 0.081 0.000 1.005 164 N HN 0.354 nan 8.380 nan 0.000 0.550 165 P HA -0.216 nan 4.420 nan 0.000 0.215 165 P C 1.771 179.066 177.300 -0.008 0.000 1.163 165 P CA 1.962 65.058 63.100 -0.007 0.000 0.894 165 P CB -0.163 31.494 31.700 -0.071 0.000 0.791 166 G N -0.867 107.919 108.800 -0.024 0.000 2.422 166 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.218 166 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.218 166 G C 1.247 176.138 174.900 -0.014 0.000 1.146 166 G CA 0.708 45.792 45.100 -0.027 0.000 0.769 166 G HN 0.169 nan 8.290 nan 0.000 0.547 167 L N -0.307 120.912 121.223 -0.006 0.000 2.179 167 L HA 0.269 4.608 4.340 -0.003 0.000 0.208 167 L C 2.462 179.326 176.870 -0.010 0.000 1.096 167 L CA 0.905 55.733 54.840 -0.020 0.000 0.779 167 L CB -0.208 41.835 42.059 -0.025 0.000 0.922 167 L HN 0.159 nan 8.230 nan 0.000 0.443 168 L N -2.697 118.541 121.223 0.026 0.000 2.609 168 L HA 0.134 4.473 4.340 -0.003 0.000 0.230 168 L C 1.680 178.627 176.870 0.127 0.000 1.087 168 L CA -0.107 54.770 54.840 0.061 0.000 0.874 168 L CB 0.301 42.383 42.059 0.038 0.000 1.114 168 L HN -0.023 nan 8.230 nan 0.000 0.488 169 V N -1.924 118.050 119.914 0.100 0.000 2.735 169 V HA 0.156 4.274 4.120 -0.003 0.000 0.234 169 V C -0.154 176.049 176.094 0.182 0.000 1.121 169 V CA 0.309 62.669 62.300 0.101 0.000 1.160 169 V CB 0.303 32.153 31.823 0.044 0.000 0.908 169 V HN 0.347 nan 8.190 nan 0.000 0.495 170 H N -1.839 117.246 119.070 0.024 0.000 3.123 170 H HA 0.345 4.899 4.556 -0.003 0.000 0.346 170 H C 0.728 176.068 175.328 0.021 0.000 1.138 170 H CA -0.059 56.006 56.048 0.029 0.000 1.273 170 H CB 1.701 31.470 29.762 0.012 0.000 1.926 170 H HN -0.042 nan 8.280 nan 0.000 0.524 171 S N 1.995 117.411 115.700 -0.474 0.000 2.389 171 S HA -0.238 4.231 4.470 -0.003 0.000 0.231 171 S C 0.654 175.149 174.600 -0.175 0.000 1.052 171 S CA 2.070 60.087 58.200 -0.305 0.000 1.053 171 S CB -0.371 62.636 63.200 -0.321 0.000 0.886 171 S HN 0.801 nan 8.310 nan 0.000 0.456 172 D N 0.038 120.340 120.400 -0.163 0.000 3.060 172 D HA 0.313 4.952 4.640 -0.003 0.000 0.245 172 D C 0.228 176.620 176.300 0.153 0.000 1.274 172 D CA -0.116 53.932 54.000 0.080 0.000 0.864 172 D CB 0.185 41.077 40.800 0.152 0.000 1.073 172 D HN 0.156 nan 8.370 nan 0.000 0.473 173 L N -0.660 120.552 121.223 -0.018 0.000 3.217 173 L HA 0.468 4.807 4.340 -0.003 0.000 0.288 173 L C 1.887 178.540 176.870 -0.361 0.000 1.202 173 L CA 0.134 54.807 54.840 -0.279 0.000 1.027 173 L CB 0.158 42.140 42.059 -0.127 0.000 1.427 173 L HN 0.205 nan 8.230 nan 0.000 0.600 174 A N -0.261 122.478 122.820 -0.135 0.000 2.076 174 A HA -0.246 4.072 4.320 -0.003 0.000 0.220 174 A C 1.879 179.438 177.584 -0.043 0.000 1.160 174 A CA 1.822 53.821 52.037 -0.064 0.000 0.653 174 A CB -0.937 18.066 19.000 0.005 0.000 0.801 174 A HN 0.642 nan 8.150 nan 0.000 0.455 175 Y N -1.145 119.171 120.300 0.027 0.000 2.651 175 Y HA 0.224 4.773 4.550 -0.003 0.000 0.296 175 Y C 0.477 176.391 175.900 0.024 0.000 1.150 175 Y CA -0.036 58.078 58.100 0.024 0.000 1.348 175 Y CB -0.799 37.673 38.460 0.020 0.000 0.983 175 Y HN 0.118 nan 8.280 nan 0.000 0.555 176 L N 3.395 124.440 121.223 -0.297 0.000 2.352 176 L HA 0.258 4.597 4.340 -0.003 0.000 0.272 176 L C -0.531 176.304 176.870 -0.057 0.000 1.109 176 L CA -0.220 54.514 54.840 -0.177 0.000 0.952 176 L CB 0.172 42.044 42.059 -0.311 0.000 1.314 176 L HN 0.180 nan 8.230 nan 0.000 0.427 177 Q N 1.858 121.667 119.800 0.015 0.000 2.282 177 Q HA 0.390 4.728 4.340 -0.003 0.000 0.260 177 Q C 0.083 176.098 176.000 0.025 0.000 0.964 177 Q CA -0.590 55.240 55.803 0.046 0.000 0.880 177 Q CB 2.244 31.029 28.738 0.078 0.000 1.286 177 Q HN 0.540 nan 8.270 nan 0.000 0.445 178 A N 3.463 126.291 122.820 0.013 0.000 2.899 178 A HA -0.061 4.257 4.320 -0.003 0.000 0.290 178 A C 0.161 177.723 177.584 -0.037 0.000 1.768 178 A CA 0.372 52.370 52.037 -0.064 0.000 1.304 178 A CB -0.419 18.477 19.000 -0.175 0.000 0.990 178 A HN 0.410 nan 8.150 nan 0.000 0.596 179 E N 1.757 121.945 120.200 -0.019 0.000 2.122 179 E HA 0.273 4.622 4.350 -0.003 0.000 0.288 179 E C 1.148 177.739 176.600 -0.015 0.000 1.260 179 E CA 0.446 56.844 56.400 -0.003 0.000 1.344 179 E CB -0.148 29.559 29.700 0.012 0.000 1.337 179 E HN 1.060 nan 8.360 nan 0.000 0.484 180 G N 1.347 110.133 108.800 -0.023 0.000 2.258 180 G HA2 -0.263 3.696 3.960 -0.003 0.000 0.274 180 G HA3 -0.263 3.696 3.960 -0.003 0.000 0.274 180 G C 0.643 175.523 174.900 -0.033 0.000 1.021 180 G CA 0.461 45.550 45.100 -0.017 0.000 0.798 180 G HN 0.853 nan 8.290 nan 0.000 0.507 181 G N -1.785 106.980 108.800 -0.058 0.000 2.445 181 G HA2 0.448 4.407 3.960 -0.003 0.000 0.233 181 G HA3 0.448 4.407 3.960 -0.003 0.000 0.233 181 G C 0.547 175.413 174.900 -0.057 0.000 1.308 181 G CA 0.524 45.581 45.100 -0.073 0.000 1.179 181 G HN 1.846 nan 8.290 nan 0.000 0.637 182 G N 0.971 109.730 108.800 -0.068 0.000 2.687 182 G HA2 0.475 4.433 3.960 -0.003 0.000 0.288 182 G HA3 0.475 4.433 3.960 -0.003 0.000 0.288 182 G C 0.349 175.231 174.900 -0.030 0.000 0.713 182 G CA 0.735 45.814 45.100 -0.035 0.000 2.023 182 G HN 1.192 nan 8.290 nan 0.000 0.529 183 D N -0.716 119.679 120.400 -0.008 0.000 3.293 183 D HA -0.161 4.478 4.640 -0.003 0.000 0.252 183 D C 1.219 177.505 176.300 -0.022 0.000 1.073 183 D CA 0.494 54.497 54.000 0.005 0.000 0.957 183 D CB -0.544 40.280 40.800 0.040 0.000 0.987 183 D HN 0.591 nan 8.370 nan 0.000 0.422 184 R N 0.537 121.020 120.500 -0.029 0.000 2.341 184 R HA -0.066 4.273 4.340 -0.003 0.000 0.213 184 R C 0.126 176.408 176.300 -0.030 0.000 1.082 184 R CA 1.215 57.290 56.100 -0.041 0.000 1.017 184 R CB 0.286 30.564 30.300 -0.036 0.000 0.860 184 R HN 0.470 nan 8.270 nan 0.000 0.473 185 Q N 0.625 120.417 119.800 -0.015 0.000 2.414 185 Q HA 0.198 4.537 4.340 -0.003 0.000 0.256 185 Q C -1.585 174.417 176.000 0.004 0.000 0.974 185 Q CA -0.830 54.969 55.803 -0.008 0.000 0.723 185 Q CB 1.845 30.581 28.738 -0.003 0.000 1.281 185 Q HN 0.040 nan 8.270 nan 0.000 0.470 186 L N 2.431 123.654 121.223 -0.001 0.000 2.499 186 L HA 0.085 4.423 4.340 -0.003 0.000 0.273 186 L C 1.194 178.076 176.870 0.021 0.000 1.195 186 L CA 0.743 55.590 54.840 0.012 0.000 0.882 186 L CB 0.549 42.606 42.059 -0.004 0.000 1.133 186 L HN 0.621 nan 8.230 nan 0.000 0.483 187 T N -1.255 113.323 114.554 0.041 0.000 2.698 187 T HA 0.125 4.473 4.350 -0.003 0.000 0.295 187 T C 0.776 175.493 174.700 0.029 0.000 1.007 187 T CA -0.395 61.727 62.100 0.037 0.000 0.980 187 T CB 0.536 69.435 68.868 0.051 0.000 1.036 187 T HN 0.567 nan 8.240 nan 0.000 0.526 188 D N -0.786 119.628 120.400 0.023 0.000 2.149 188 D HA 0.021 4.660 4.640 -0.003 0.000 0.201 188 D C 2.200 178.513 176.300 0.022 0.000 0.972 188 D CA 0.481 54.491 54.000 0.018 0.000 0.835 188 D CB -0.092 40.716 40.800 0.013 0.000 0.966 188 D HN 0.366 nan 8.370 nan 0.000 0.476 189 R N 1.009 121.528 120.500 0.030 0.000 2.115 189 R HA -0.079 4.259 4.340 -0.003 0.000 0.230 189 R C 1.531 177.859 176.300 0.048 0.000 1.111 189 R CA 1.022 57.144 56.100 0.036 0.000 0.976 189 R CB -0.044 30.281 30.300 0.041 0.000 0.870 189 R HN 0.361 nan 8.270 nan 0.000 0.445 190 E N 0.037 120.274 120.200 0.062 0.000 2.072 190 E HA -0.135 4.214 4.350 -0.003 0.000 0.190 190 E C 1.953 178.564 176.600 0.017 0.000 0.982 190 E CA 1.041 57.478 56.400 0.061 0.000 0.803 190 E CB 0.015 29.761 29.700 0.076 0.000 0.755 190 E HN 0.289 nan 8.360 nan 0.000 0.453 191 K N 0.730 121.136 120.400 0.010 0.000 2.209 191 K HA -0.141 4.177 4.320 -0.003 0.000 0.204 191 K C 1.981 178.576 176.600 -0.008 0.000 1.048 191 K CA 0.794 57.078 56.287 -0.005 0.000 0.940 191 K CB 0.043 32.542 32.500 -0.001 0.000 0.729 191 K HN 0.059 nan 8.250 nan 0.000 0.451 192 E N 1.070 121.269 120.200 -0.001 0.000 2.047 192 E HA -0.106 4.243 4.350 -0.003 0.000 0.191 192 E C 2.068 178.649 176.600 -0.032 0.000 0.987 192 E CA 0.873 57.268 56.400 -0.007 0.000 0.799 192 E CB -0.142 29.558 29.700 -0.001 0.000 0.752 192 E HN 0.324 nan 8.360 nan 0.000 0.449 193 I N 0.975 121.522 120.570 -0.038 0.000 2.163 193 I HA -0.290 3.878 4.170 -0.003 0.000 0.243 193 I C 2.485 178.535 176.117 -0.113 0.000 1.085 193 I CA 1.031 62.273 61.300 -0.097 0.000 1.347 193 I CB -0.347 37.630 38.000 -0.039 0.000 1.044 193 I HN 0.059 nan 8.210 nan 0.000 0.408 194 I N 0.311 120.842 120.570 -0.066 0.000 2.163 194 I HA -0.314 3.855 4.170 -0.003 0.000 0.243 194 I C 2.777 178.847 176.117 -0.079 0.000 1.085 194 I CA 1.419 62.675 61.300 -0.072 0.000 1.347 194 I CB -0.387 37.575 38.000 -0.065 0.000 1.044 194 I HN 0.149 nan 8.210 nan 0.000 0.408 195 R N 0.541 121.014 120.500 -0.045 0.000 2.091 195 R HA -0.206 4.133 4.340 -0.003 0.000 0.238 195 R C 2.352 178.671 176.300 0.032 0.000 1.136 195 R CA 1.619 57.725 56.100 0.010 0.000 0.959 195 R CB -0.219 30.107 30.300 0.042 0.000 0.856 195 R HN 0.433 nan 8.270 nan 0.000 0.437 196 Q N -1.053 118.731 119.800 -0.026 0.000 2.079 196 Q HA -0.071 4.268 4.340 -0.003 0.000 0.200 196 Q C 2.127 178.091 176.000 -0.059 0.000 0.974 196 Q CA 1.408 57.186 55.803 -0.042 0.000 0.840 196 Q CB -0.069 28.609 28.738 -0.100 0.000 0.898 196 Q HN 0.399 nan 8.270 nan 0.000 0.430 197 A N 1.198 123.954 122.820 -0.107 0.000 1.877 197 A HA -0.127 4.192 4.320 -0.003 0.000 0.216 197 A C 2.318 179.852 177.584 -0.083 0.000 1.186 197 A CA 1.593 53.569 52.037 -0.102 0.000 0.620 197 A CB -0.899 18.046 19.000 -0.091 0.000 0.822 197 A HN 0.393 nan 8.150 nan 0.000 0.443 198 A N -0.650 122.116 122.820 -0.090 0.000 1.883 198 A HA -0.076 4.242 4.320 -0.003 0.000 0.217 198 A C 2.379 180.007 177.584 0.074 0.000 1.186 198 A CA 2.012 53.965 52.037 -0.139 0.000 0.624 198 A CB -1.222 17.536 19.000 -0.404 0.000 0.822 198 A HN 0.894 nan 8.150 nan 0.000 0.444 199 V N -0.606 119.473 119.914 0.275 0.000 2.295 199 V HA -0.273 3.845 4.120 -0.003 0.000 0.246 199 V C 2.555 178.711 176.094 0.104 0.000 1.049 199 V CA 2.959 65.450 62.300 0.318 0.000 1.024 199 V CB -0.496 31.443 31.823 0.193 0.000 0.648 199 V HN 0.664 nan 8.190 nan 0.000 0.447 200 Q N -0.121 119.697 119.800 0.030 0.000 2.084 200 Q HA -0.205 4.134 4.340 -0.003 0.000 0.202 200 Q C 2.225 178.194 176.000 -0.052 0.000 0.978 200 Q CA 2.117 57.911 55.803 -0.016 0.000 0.844 200 Q CB -0.308 28.410 28.738 -0.033 0.000 0.898 200 Q HN 0.767 nan 8.270 nan 0.000 0.426 201 Q N -1.238 118.502 119.800 -0.099 0.000 2.435 201 Q HA -0.036 4.302 4.340 -0.003 0.000 0.207 201 Q C 1.241 177.182 176.000 -0.098 0.000 0.956 201 Q CA 1.380 57.080 55.803 -0.172 0.000 0.917 201 Q CB 0.386 28.955 28.738 -0.282 0.000 0.997 201 Q HN 0.504 nan 8.270 nan 0.000 0.497 202 T N -1.290 113.253 114.554 -0.017 0.000 3.065 202 T HA -0.004 4.344 4.350 -0.003 0.000 0.252 202 T C 1.475 176.185 174.700 0.017 0.000 1.099 202 T CA 0.296 62.408 62.100 0.020 0.000 1.063 202 T CB -0.012 68.951 68.868 0.158 0.000 0.948 202 T HN 0.324 nan 8.240 nan 0.000 0.506 203 K N 1.183 121.587 120.400 0.007 0.000 2.486 203 K HA 0.079 4.397 4.320 -0.003 0.000 0.194 203 K C 0.420 177.020 176.600 -0.000 0.000 1.033 203 K CA 0.673 56.962 56.287 0.003 0.000 1.004 203 K CB 0.307 32.806 32.500 -0.001 0.000 0.798 203 K HN 0.086 nan 8.250 nan 0.000 0.495 204 E N 1.060 121.253 120.200 -0.012 0.000 3.711 204 E HA 0.167 4.515 4.350 -0.003 0.000 0.267 204 E C -1.659 174.928 176.600 -0.020 0.000 1.198 204 E CA 0.030 56.427 56.400 -0.005 0.000 1.150 204 E CB 0.782 30.486 29.700 0.006 0.000 1.297 204 E HN 0.300 nan 8.360 nan 0.000 0.399 205 M N 1.194 120.768 119.600 -0.043 0.000 2.227 205 M HA 0.316 4.794 4.480 -0.003 0.000 0.335 205 M C -0.892 175.379 176.300 -0.049 0.000 1.053 205 M CA -0.600 54.642 55.300 -0.098 0.000 0.973 205 M CB 1.289 33.759 32.600 -0.216 0.000 1.623 205 M HN -0.137 nan 8.290 nan 0.000 0.434 206 D N 4.687 125.086 120.400 -0.002 0.000 2.339 206 D HA 0.159 4.797 4.640 -0.003 0.000 0.241 206 D C 0.462 176.831 176.300 0.115 0.000 1.183 206 D CA -0.254 53.787 54.000 0.069 0.000 0.859 206 D CB 1.004 41.861 40.800 0.095 0.000 1.067 206 D HN 0.578 nan 8.370 nan 0.000 0.484 207 L N 2.790 124.076 121.223 0.105 0.000 2.551 207 L HA 0.012 4.350 4.340 -0.003 0.000 0.228 207 L C 1.973 178.977 176.870 0.224 0.000 1.153 207 L CA 0.889 55.795 54.840 0.110 0.000 0.851 207 L CB -0.333 41.845 42.059 0.199 0.000 0.959 207 L HN 0.295 nan 8.230 nan 0.000 0.451 208 S N -1.909 113.912 115.700 0.202 0.000 2.540 208 S HA 0.274 4.742 4.470 -0.003 0.000 0.218 208 S C 0.346 175.018 174.600 0.120 0.000 0.977 208 S CA -0.126 58.151 58.200 0.128 0.000 0.918 208 S CB 0.596 63.855 63.200 0.098 0.000 0.806 208 S HN 0.021 nan 8.310 nan 0.000 0.496 209 V N 0.919 120.938 119.914 0.175 0.000 2.841 209 V HA 0.710 4.829 4.120 -0.003 0.000 0.310 209 V C -0.595 175.497 176.094 -0.004 0.000 1.090 209 V CA -0.642 61.685 62.300 0.045 0.000 0.930 209 V CB 1.971 33.769 31.823 -0.041 0.000 1.014 209 V HN -0.010 nan 8.190 nan 0.000 0.425 210 V N 4.288 124.145 119.914 -0.095 0.000 3.216 210 V HA 0.722 4.841 4.120 -0.003 0.000 0.302 210 V C -1.239 174.734 176.094 -0.202 0.000 1.286 210 V CA -0.650 61.500 62.300 -0.250 0.000 1.048 210 V CB 2.928 34.461 31.823 -0.485 0.000 1.081 210 V HN 0.967 nan 8.190 nan 0.000 0.442 211 R N 2.846 123.227 120.500 -0.198 0.000 2.771 211 R HA 0.702 5.041 4.340 -0.003 0.000 0.274 211 R C -1.642 174.518 176.300 -0.233 0.000 0.987 211 R CA -0.846 55.148 56.100 -0.177 0.000 0.908 211 R CB 2.183 32.407 30.300 -0.126 0.000 1.213 211 R HN 0.529 nan 8.270 nan 0.000 0.468 212 L N 2.126 123.184 121.223 -0.276 0.000 2.307 212 L HA 0.569 4.907 4.340 -0.003 0.000 0.282 212 L C -0.246 176.318 176.870 -0.510 0.000 1.051 212 L CA -0.525 54.022 54.840 -0.489 0.000 0.804 212 L CB 1.433 43.089 42.059 -0.671 0.000 1.197 212 L HN 0.479 nan 8.230 nan 0.000 0.431 213 M N 3.422 122.676 119.600 -0.576 0.000 2.142 213 M HA 0.504 4.983 4.480 -0.003 0.000 0.299 213 M C -1.645 174.370 176.300 -0.475 0.000 0.960 213 M CA -0.281 54.794 55.300 -0.375 0.000 0.920 213 M CB 1.245 33.721 32.600 -0.205 0.000 1.541 213 M HN 0.272 nan 8.290 nan 0.000 0.429 214 F N 2.257 122.111 119.950 -0.159 0.000 2.421 214 F HA 0.606 5.131 4.527 -0.003 0.000 0.337 214 F C 0.211 175.910 175.800 -0.168 0.000 1.105 214 F CA -0.483 57.412 58.000 -0.175 0.000 1.049 214 F CB 1.933 40.846 39.000 -0.146 0.000 1.139 214 F HN 0.383 nan 8.300 nan 0.000 0.479 215 T N 2.328 116.861 114.554 -0.036 0.000 2.879 215 T HA 0.707 5.055 4.350 -0.003 0.000 0.290 215 T C -0.680 173.826 174.700 -0.323 0.000 0.993 215 T CA -0.673 61.290 62.100 -0.228 0.000 0.975 215 T CB 1.484 70.159 68.868 -0.321 0.000 0.981 215 T HN 0.732 nan 8.240 nan 0.000 0.439 216 A N 2.958 125.541 122.820 -0.395 0.000 2.324 216 A HA 0.905 5.223 4.320 -0.003 0.000 0.330 216 A C -1.221 176.035 177.584 -0.548 0.000 1.165 216 A CA -0.534 51.319 52.037 -0.307 0.000 0.813 216 A CB 0.470 19.375 19.000 -0.158 0.000 1.197 216 A HN 0.704 nan 8.150 nan 0.000 0.484 217 F N 1.086 121.049 119.950 0.023 0.000 2.529 217 F HA 0.543 5.068 4.527 -0.003 0.000 0.320 217 F C -0.146 175.719 175.800 0.108 0.000 1.118 217 F CA -0.415 57.625 58.000 0.067 0.000 0.915 217 F CB 1.936 41.016 39.000 0.134 0.000 1.161 217 F HN 0.360 nan 8.300 nan 0.000 0.445 218 L N 4.957 126.269 121.223 0.148 0.000 2.325 218 L HA 0.538 4.876 4.340 -0.003 0.000 0.278 218 L C -2.282 174.566 176.870 -0.037 0.000 1.023 218 L CA -2.262 52.562 54.840 -0.028 0.000 0.811 218 L CB 1.866 43.705 42.059 -0.366 0.000 1.249 218 L HN 0.313 nan 8.230 nan 0.000 0.431 219 P HA -0.014 nan 4.420 nan 0.000 0.265 219 P C -1.347 175.859 177.300 -0.157 0.000 1.193 219 P CA -0.116 62.763 63.100 -0.369 0.000 0.765 219 P CB 0.670 32.090 31.700 -0.466 0.000 0.823 220 D N 1.163 121.481 120.400 -0.137 0.000 2.507 220 D HA 0.052 4.691 4.640 -0.003 0.000 0.280 220 D C 1.502 177.767 176.300 -0.058 0.000 1.219 220 D CA -0.453 53.509 54.000 -0.063 0.000 1.085 220 D CB -0.649 40.130 40.800 -0.035 0.000 1.134 220 D HN 0.280 nan 8.370 nan 0.000 0.583 221 S N -1.243 114.438 115.700 -0.032 0.000 2.370 221 S HA -0.259 4.209 4.470 -0.003 0.000 0.226 221 S C 1.922 176.502 174.600 -0.033 0.000 1.033 221 S CA 2.210 60.396 58.200 -0.024 0.000 1.011 221 S CB -1.619 61.573 63.200 -0.012 0.000 0.852 221 S HN 0.773 nan 8.310 nan 0.000 0.457 222 T N -2.453 112.079 114.554 -0.037 0.000 3.043 222 T HA 0.425 4.773 4.350 -0.003 0.000 0.263 222 T C 1.674 176.339 174.700 -0.058 0.000 1.094 222 T CA 1.212 63.291 62.100 -0.036 0.000 1.127 222 T CB -0.376 68.477 68.868 -0.025 0.000 0.905 222 T HN 1.340 nan 8.240 nan 0.000 0.490 223 G N 0.370 109.107 108.800 -0.104 0.000 2.211 223 G HA2 -0.173 3.786 3.960 -0.003 0.000 0.201 223 G HA3 -0.173 3.786 3.960 -0.003 0.000 0.201 223 G C 0.177 174.906 174.900 -0.286 0.000 0.997 223 G CA -0.020 44.972 45.100 -0.181 0.000 0.652 223 G HN 0.698 nan 8.290 nan 0.000 0.500 224 S N 0.936 116.541 115.700 -0.158 0.000 2.528 224 S HA 0.524 4.992 4.470 -0.003 0.000 0.277 224 S C 0.147 174.672 174.600 -0.125 0.000 1.297 224 S CA -0.312 57.842 58.200 -0.076 0.000 1.052 224 S CB 0.246 63.446 63.200 -0.000 0.000 0.917 224 S HN 0.281 nan 8.310 nan 0.000 0.492 225 F N 2.854 122.813 119.950 0.015 0.000 2.650 225 F HA 0.128 4.654 4.527 -0.002 0.000 0.338 225 F C 1.916 177.718 175.800 0.004 0.000 1.311 225 F CA -0.329 57.697 58.000 0.044 0.000 1.106 225 F CB -0.774 38.265 39.000 0.064 0.000 1.500 225 F HN 0.705 nan 8.300 nan 0.000 0.670 226 T N -1.799 112.834 114.554 0.133 0.000 2.959 226 T HA 0.170 4.519 4.350 -0.003 0.000 0.254 226 T C 0.865 175.712 174.700 0.246 0.000 1.003 226 T CA -0.410 61.762 62.100 0.119 0.000 0.950 226 T CB 0.097 68.994 68.868 0.048 0.000 1.090 226 T HN 0.261 nan 8.240 nan 0.000 0.503 227 R N 2.376 122.997 120.500 0.201 0.000 2.343 227 R HA 0.347 4.685 4.340 -0.003 0.000 0.326 227 R C 0.075 176.487 176.300 0.187 0.000 1.055 227 R CA -0.244 55.942 56.100 0.144 0.000 0.961 227 R CB 0.598 30.917 30.300 0.032 0.000 0.978 227 R HN 0.342 nan 8.270 nan 0.000 0.443 228 R N 3.755 124.352 120.500 0.162 0.000 2.410 228 R HA 0.332 4.671 4.340 -0.003 0.000 0.288 228 R C -0.499 175.725 176.300 -0.125 0.000 1.051 228 R CA -0.389 55.681 56.100 -0.051 0.000 1.021 228 R CB 0.702 31.023 30.300 0.035 0.000 1.032 228 R HN 0.457 nan 8.270 nan 0.000 0.481 229 L N 2.164 123.246 121.223 -0.236 0.000 2.334 229 L HA 0.344 4.683 4.340 -0.003 0.000 0.270 229 L C 0.222 177.015 176.870 -0.128 0.000 1.018 229 L CA -1.103 53.653 54.840 -0.140 0.000 0.811 229 L CB 1.670 43.649 42.059 -0.132 0.000 1.271 229 L HN 0.585 nan 8.230 nan 0.000 0.443 230 E N 3.511 123.676 120.200 -0.057 0.000 2.606 230 E HA 0.021 4.369 4.350 -0.003 0.000 0.248 230 E C -2.127 174.443 176.600 -0.050 0.000 1.005 230 E CA -0.979 55.396 56.400 -0.042 0.000 0.946 230 E CB 0.303 29.998 29.700 -0.009 0.000 0.928 230 E HN 0.231 nan 8.360 nan 0.000 0.494 231 P HA 0.055 nan 4.420 nan 0.000 0.272 231 P C -0.447 176.850 177.300 -0.005 0.000 1.230 231 P CA -0.230 62.837 63.100 -0.055 0.000 0.788 231 P CB 1.056 32.712 31.700 -0.074 0.000 0.949 232 V N 2.947 122.886 119.914 0.042 0.000 2.588 232 V HA 0.398 4.516 4.120 -0.003 0.000 0.304 232 V C -0.284 175.878 176.094 0.113 0.000 1.042 232 V CA -0.918 61.423 62.300 0.069 0.000 0.877 232 V CB 1.834 33.703 31.823 0.077 0.000 0.996 232 V HN 0.456 nan 8.190 nan 0.000 0.425 233 V N 4.455 124.402 119.914 0.054 0.000 2.743 233 V HA 0.880 4.999 4.120 -0.003 0.000 0.301 233 V C 0.347 176.482 176.094 0.069 0.000 1.057 233 V CA 0.377 62.692 62.300 0.025 0.000 1.006 233 V CB 1.367 33.174 31.823 -0.027 0.000 1.024 233 V HN 1.226 nan 8.190 nan 0.000 0.473 234 S N 2.034 117.770 115.700 0.060 0.000 2.738 234 S HA 0.461 4.929 4.470 -0.003 0.000 0.284 234 S C -0.125 174.491 174.600 0.026 0.000 1.146 234 S CA -0.675 57.579 58.200 0.090 0.000 0.997 234 S CB 1.131 64.415 63.200 0.141 0.000 1.081 234 S HN 0.849 nan 8.310 nan 0.000 0.553 235 D N 0.976 121.397 120.400 0.036 0.000 2.354 235 D HA 0.453 5.092 4.640 -0.003 0.000 0.238 235 D C 0.335 176.621 176.300 -0.023 0.000 1.250 235 D CA 0.387 54.401 54.000 0.023 0.000 0.911 235 D CB 0.278 41.107 40.800 0.048 0.000 1.163 235 D HN 0.842 nan 8.370 nan 0.000 0.456 236 A N 0.666 123.457 122.820 -0.049 0.000 2.340 236 A HA 0.510 4.829 4.320 -0.003 0.000 0.268 236 A C -0.002 177.418 177.584 -0.274 0.000 1.100 236 A CA -0.388 51.525 52.037 -0.208 0.000 0.803 236 A CB 0.200 19.008 19.000 -0.320 0.000 1.043 236 A HN 0.468 nan 8.150 nan 0.000 0.488 237 I N 1.925 122.313 120.570 -0.303 0.000 2.382 237 I HA 0.267 4.435 4.170 -0.003 0.000 0.286 237 I C -1.332 174.711 176.117 -0.124 0.000 1.002 237 I CA -0.252 60.989 61.300 -0.099 0.000 1.135 237 I CB 1.066 39.095 38.000 0.048 0.000 1.288 237 I HN 0.582 nan 8.210 nan 0.000 0.448 238 Y N 3.526 123.914 120.300 0.148 0.000 2.326 238 Y HA 0.247 4.795 4.550 -0.003 0.000 0.337 238 Y C 0.426 176.250 175.900 -0.126 0.000 1.023 238 Y CA -0.778 57.343 58.100 0.034 0.000 1.143 238 Y CB 0.652 39.119 38.460 0.012 0.000 1.183 238 Y HN 0.472 nan 8.280 nan 0.000 0.485 239 D N 1.325 121.458 120.400 -0.444 0.000 2.450 239 D HA -0.022 4.617 4.640 -0.003 0.000 0.247 239 D C 1.033 177.161 176.300 -0.286 0.000 1.162 239 D CA 0.311 53.778 54.000 -0.888 0.000 0.879 239 D CB 1.046 40.994 40.800 -1.420 0.000 1.163 239 D HN 0.599 nan 8.370 nan 0.000 0.472 240 S N 3.473 119.069 115.700 -0.174 0.000 2.474 240 S HA -0.077 4.391 4.470 -0.003 0.000 0.235 240 S C 1.129 175.685 174.600 -0.073 0.000 0.997 240 S CA 0.539 58.697 58.200 -0.069 0.000 0.949 240 S CB 0.106 63.289 63.200 -0.028 0.000 0.766 240 S HN 0.332 nan 8.310 nan 0.000 0.517 241 K N 1.802 122.139 120.400 -0.105 0.000 2.593 241 K HA 0.524 4.843 4.320 -0.003 0.000 0.208 241 K C 0.277 176.866 176.600 -0.018 0.000 1.051 241 K CA -0.073 56.185 56.287 -0.048 0.000 1.111 241 K CB 0.262 32.747 32.500 -0.026 0.000 0.849 241 K HN 0.458 nan 8.250 nan 0.000 0.479 242 A N 2.218 125.015 122.820 -0.038 0.000 2.406 242 A HA 0.336 4.655 4.320 -0.003 0.000 0.243 242 A C -2.193 175.411 177.584 0.032 0.000 1.082 242 A CA -0.883 51.163 52.037 0.015 0.000 0.786 242 A CB -0.312 18.691 19.000 0.004 0.000 1.029 242 A HN 0.010 nan 8.150 nan 0.000 0.495 243 P HA 0.035 nan 4.420 nan 0.000 0.264 243 P C 0.002 177.318 177.300 0.026 0.000 1.183 243 P CA 0.497 63.624 63.100 0.045 0.000 0.763 243 P CB 0.176 31.913 31.700 0.060 0.000 0.807 244 N N 0.366 119.076 118.700 0.016 0.000 2.778 244 N HA -0.269 4.470 4.740 -0.003 0.000 0.249 244 N C 1.076 176.585 175.510 -0.001 0.000 1.069 244 N CA 1.112 54.166 53.050 0.007 0.000 0.831 244 N CB -1.445 37.047 38.487 0.008 0.000 1.142 244 N HN 0.511 nan 8.380 nan 0.000 0.573 245 A N 0.196 123.014 122.820 -0.003 0.000 1.848 245 A HA -0.093 4.225 4.320 -0.003 0.000 0.217 245 A C 1.329 178.904 177.584 -0.015 0.000 1.220 245 A CA 2.125 54.154 52.037 -0.012 0.000 0.645 245 A CB -0.309 18.681 19.000 -0.016 0.000 0.842 245 A HN 0.337 nan 8.150 nan 0.000 0.451 246 S N -0.790 114.903 115.700 -0.012 0.000 2.406 246 S HA 0.344 4.813 4.470 -0.003 0.000 0.224 246 S C 0.501 175.096 174.600 -0.007 0.000 1.426 246 S CA -0.531 57.662 58.200 -0.012 0.000 1.179 246 S CB -0.273 62.920 63.200 -0.012 0.000 1.042 246 S HN 0.524 nan 8.310 nan 0.000 0.479 247 N N 2.662 121.357 118.700 -0.007 0.000 2.080 247 N HA -0.023 4.715 4.740 -0.003 0.000 0.189 247 N C 0.093 175.601 175.510 -0.002 0.000 1.036 247 N CA 0.599 53.647 53.050 -0.003 0.000 0.846 247 N CB -0.031 38.452 38.487 -0.007 0.000 1.015 247 N HN 0.361 nan 8.380 nan 0.000 0.423 248 L N 1.645 122.862 121.223 -0.009 0.000 2.485 248 L HA 0.124 4.463 4.340 -0.003 0.000 0.275 248 L C 0.235 177.103 176.870 -0.003 0.000 1.207 248 L CA 1.092 55.926 54.840 -0.011 0.000 0.855 248 L CB 0.143 42.191 42.059 -0.019 0.000 1.114 248 L HN 0.152 nan 8.230 nan 0.000 0.485 249 K N 3.313 123.714 120.400 0.003 0.000 2.575 249 K HA 0.401 4.720 4.320 -0.003 0.000 0.255 249 K C -1.491 175.118 176.600 0.015 0.000 0.953 249 K CA -0.512 55.781 56.287 0.011 0.000 0.840 249 K CB 1.186 33.699 32.500 0.022 0.000 1.303 249 K HN 0.441 nan 8.250 nan 0.000 0.438 250 I N 5.424 125.999 120.570 0.007 0.000 2.301 250 I HA 0.069 4.238 4.170 -0.003 0.000 0.292 250 I C 1.203 177.338 176.117 0.030 0.000 1.046 250 I CA -0.459 60.848 61.300 0.011 0.000 1.282 250 I CB 1.483 39.479 38.000 -0.007 0.000 1.409 250 I HN 0.484 nan 8.210 nan 0.000 0.484 251 V N 6.429 126.370 119.914 0.044 0.000 2.346 251 V HA 0.010 4.128 4.120 -0.003 0.000 0.244 251 V C 0.797 176.919 176.094 0.046 0.000 1.037 251 V CA 1.234 63.560 62.300 0.044 0.000 1.029 251 V CB -0.608 31.243 31.823 0.048 0.000 0.663 251 V HN 0.869 nan 8.190 nan 0.000 0.454 252 R N -1.033 119.503 120.500 0.059 0.000 2.709 252 R HA 0.627 4.966 4.340 -0.003 0.000 0.270 252 R C -1.762 174.595 176.300 0.094 0.000 1.038 252 R CA -0.740 55.401 56.100 0.067 0.000 0.872 252 R CB 1.418 31.752 30.300 0.057 0.000 1.259 252 R HN 0.107 nan 8.270 nan 0.000 0.473 253 M N 1.733 121.395 119.600 0.104 0.000 2.393 253 M HA 0.203 4.681 4.480 -0.003 0.000 0.299 253 M C -0.185 176.185 176.300 0.117 0.000 1.103 253 M CA -0.769 54.617 55.300 0.143 0.000 0.910 253 M CB 2.377 35.084 32.600 0.178 0.000 1.659 253 M HN 0.862 nan 8.290 nan 0.000 0.445 254 D N 1.140 121.613 120.400 0.121 0.000 2.310 254 D HA -0.069 4.569 4.640 -0.003 0.000 0.212 254 D C -0.033 176.300 176.300 0.054 0.000 0.965 254 D CA 1.169 55.207 54.000 0.063 0.000 0.879 254 D CB 0.326 41.138 40.800 0.021 0.000 0.921 254 D HN 0.272 nan 8.370 nan 0.000 0.510 255 R N -0.684 119.874 120.500 0.097 0.000 2.564 255 R HA 0.333 4.671 4.340 -0.003 0.000 0.284 255 R C -0.190 176.212 176.300 0.171 0.000 1.031 255 R CA -0.099 56.060 56.100 0.098 0.000 0.904 255 R CB 1.658 32.018 30.300 0.100 0.000 1.199 255 R HN 0.143 nan 8.270 nan 0.000 0.443 256 T N -2.009 112.581 114.554 0.060 0.000 3.182 256 T HA 0.566 4.915 4.350 -0.003 0.000 0.277 256 T C 0.255 174.629 174.700 -0.544 0.000 1.013 256 T CA -0.246 61.862 62.100 0.013 0.000 0.900 256 T CB 0.495 69.362 68.868 -0.002 0.000 1.098 256 T HN 0.573 nan 8.240 nan 0.000 0.543 257 A N -0.351 122.108 122.820 -0.602 0.000 2.606 257 A HA 0.971 5.290 4.320 -0.003 0.000 0.293 257 A C -0.252 176.993 177.584 -0.566 0.000 1.082 257 A CA -0.464 51.037 52.037 -0.893 0.000 0.685 257 A CB 1.426 20.267 19.000 -0.265 0.000 1.284 257 A HN 0.885 nan 8.150 nan 0.000 0.408 258 G N -1.232 107.092 108.800 -0.793 0.000 2.506 258 G HA2 0.517 4.476 3.960 -0.003 0.000 0.292 258 G HA3 0.517 4.476 3.960 -0.003 0.000 0.292 258 G C -0.969 173.278 174.900 -1.088 0.000 1.425 258 G CA 0.072 44.802 45.100 -0.617 0.000 0.788 258 G HN 1.596 nan 8.290 nan 0.000 0.490 259 C N 1.045 119.956 119.300 -0.648 0.000 2.601 259 C HA 0.397 4.855 4.460 -0.003 0.000 0.409 259 C C 2.455 177.456 174.990 0.019 0.000 1.293 259 C CA 0.137 58.937 59.018 -0.363 0.000 2.101 259 C CB -0.091 27.615 27.740 -0.057 0.000 2.639 259 C HN 1.114 nan 8.230 nan 0.000 0.592 260 V N 4.016 123.954 119.914 0.039 0.000 2.546 260 V HA -0.141 3.977 4.120 -0.003 0.000 0.254 260 V C 1.995 178.106 176.094 0.028 0.000 1.076 260 V CA 2.579 64.884 62.300 0.008 0.000 1.087 260 V CB -1.758 30.038 31.823 -0.045 0.000 0.674 260 V HN 0.972 nan 8.190 nan 0.000 0.470 261 T N 0.295 114.876 114.554 0.044 0.000 2.803 261 T HA 0.255 4.603 4.350 -0.003 0.000 0.269 261 T C 1.242 175.979 174.700 0.063 0.000 1.052 261 T CA 1.599 63.724 62.100 0.043 0.000 1.136 261 T CB -0.824 68.069 68.868 0.041 0.000 0.864 261 T HN 1.454 nan 8.240 nan 0.000 0.467 262 G N -0.147 108.713 108.800 0.100 0.000 2.632 262 G HA2 0.188 4.146 3.960 -0.003 0.000 0.224 262 G HA3 0.188 4.146 3.960 -0.003 0.000 0.224 262 G C 0.796 175.730 174.900 0.057 0.000 1.341 262 G CA -0.231 44.929 45.100 0.100 0.000 0.880 262 G HN 1.290 nan 8.290 nan 0.000 0.566 263 G N -1.211 107.617 108.800 0.047 0.000 2.168 263 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.263 263 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.263 263 G C 0.225 175.136 174.900 0.019 0.000 0.977 263 G CA 1.689 46.812 45.100 0.038 0.000 0.659 263 G HN 1.267 nan 8.290 nan 0.000 0.533 264 E N 0.517 120.718 120.200 0.000 0.000 2.227 264 E HA 0.421 4.769 4.350 -0.003 0.000 0.282 264 E C 0.234 176.786 176.600 -0.080 0.000 1.015 264 E CA -0.476 55.915 56.400 -0.016 0.000 0.823 264 E CB 1.173 30.875 29.700 0.002 0.000 1.081 264 E HN 0.442 nan 8.360 nan 0.000 0.396 265 E N 3.206 123.372 120.200 -0.056 0.000 2.360 265 E HA 0.203 4.551 4.350 -0.003 0.000 0.269 265 E C -0.730 175.792 176.600 -0.130 0.000 1.022 265 E CA -0.003 56.344 56.400 -0.088 0.000 0.887 265 E CB 0.617 30.334 29.700 0.029 0.000 0.990 265 E HN 0.392 nan 8.360 nan 0.000 0.426 266 I N 3.576 123.952 120.570 -0.325 0.000 2.686 266 I HA 0.206 4.375 4.170 -0.003 0.000 0.295 266 I C -1.326 174.803 176.117 0.020 0.000 1.114 266 I CA -0.981 60.178 61.300 -0.236 0.000 1.038 266 I CB 1.506 39.189 38.000 -0.528 0.000 1.238 266 I HN 0.507 nan 8.210 nan 0.000 0.420 267 Y N 5.560 125.836 120.300 -0.039 0.000 2.342 267 Y HA 0.504 5.053 4.550 -0.002 0.000 0.338 267 Y C -0.346 175.629 175.900 0.124 0.000 0.965 267 Y CA -0.588 57.543 58.100 0.052 0.000 1.159 267 Y CB 1.491 39.965 38.460 0.024 0.000 1.157 267 Y HN 0.307 nan 8.280 nan 0.000 0.486 268 L N 5.457 126.834 121.223 0.255 0.000 2.313 268 L HA 0.604 4.942 4.340 -0.003 0.000 0.283 268 L C -1.501 175.437 176.870 0.113 0.000 1.013 268 L CA -0.611 54.346 54.840 0.195 0.000 0.816 268 L CB 0.809 42.980 42.059 0.187 0.000 1.236 268 L HN 0.516 nan 8.230 nan 0.000 0.419 269 L N 5.822 127.113 121.223 0.114 0.000 2.272 269 L HA 0.510 4.848 4.340 -0.003 0.000 0.289 269 L C -0.183 176.743 176.870 0.095 0.000 1.032 269 L CA -0.669 54.239 54.840 0.114 0.000 0.810 269 L CB 1.121 43.247 42.059 0.112 0.000 1.205 269 L HN 0.764 nan 8.230 nan 0.000 0.422 270 C N -0.522 118.847 119.300 0.114 0.000 3.028 270 C HA 0.670 5.128 4.460 -0.003 0.000 0.338 270 C C -0.087 175.025 174.990 0.203 0.000 1.366 270 C CA -0.959 58.118 59.018 0.099 0.000 1.610 270 C CB 1.886 29.642 27.740 0.025 0.000 2.063 270 C HN 0.624 nan 8.230 nan 0.000 0.463 271 D N 0.163 120.656 120.400 0.154 0.000 2.423 271 D HA 0.289 4.927 4.640 -0.003 0.000 0.255 271 D C -0.344 175.987 176.300 0.052 0.000 1.174 271 D CA -0.212 53.934 54.000 0.244 0.000 1.008 271 D CB 0.544 41.430 40.800 0.143 0.000 1.101 271 D HN 0.624 nan 8.370 nan 0.000 0.516 272 K N 0.180 120.526 120.400 -0.090 0.000 2.511 272 K HA 0.106 4.424 4.320 -0.003 0.000 0.277 272 K C -0.487 175.953 176.600 -0.266 0.000 1.025 272 K CA 0.299 56.288 56.287 -0.497 0.000 1.112 272 K CB -0.074 32.222 32.500 -0.340 0.000 0.859 272 K HN 0.258 nan 8.250 nan 0.000 0.485 273 V N 0.819 120.557 119.914 -0.294 0.000 3.159 273 V HA 0.426 4.544 4.120 -0.003 0.000 0.308 273 V C -1.464 174.546 176.094 -0.139 0.000 1.190 273 V CA -1.162 61.044 62.300 -0.157 0.000 1.037 273 V CB 2.126 33.888 31.823 -0.102 0.000 1.060 273 V HN 0.583 nan 8.190 nan 0.000 0.437 274 Q N 2.031 121.783 119.800 -0.080 0.000 2.398 274 Q HA 0.382 4.720 4.340 -0.003 0.000 0.251 274 Q C 1.216 177.201 176.000 -0.025 0.000 0.999 274 Q CA -0.011 55.755 55.803 -0.061 0.000 0.874 274 Q CB 1.662 30.370 28.738 -0.050 0.000 1.215 274 Q HN 0.930 nan 8.270 nan 0.000 0.470 275 K N 1.581 121.970 120.400 -0.018 0.000 2.127 275 K HA -0.283 4.036 4.320 -0.003 0.000 0.212 275 K C -0.005 176.606 176.600 0.018 0.000 1.050 275 K CA 2.125 58.430 56.287 0.029 0.000 0.929 275 K CB 0.077 32.589 32.500 0.019 0.000 0.715 275 K HN 0.427 nan 8.250 nan 0.000 0.457 276 D N 0.272 120.662 120.400 -0.016 0.000 2.340 276 D HA -0.027 4.612 4.640 -0.003 0.000 0.220 276 D C -0.092 176.183 176.300 -0.041 0.000 1.039 276 D CA 0.654 54.632 54.000 -0.038 0.000 0.866 276 D CB 0.235 41.011 40.800 -0.039 0.000 0.913 276 D HN 0.303 nan 8.370 nan 0.000 0.523 277 D N 0.577 120.962 120.400 -0.025 0.000 2.861 277 D HA 0.248 4.886 4.640 -0.003 0.000 0.357 277 D C -1.183 175.115 176.300 -0.002 0.000 1.250 277 D CA -0.397 53.588 54.000 -0.025 0.000 0.802 277 D CB 0.036 40.819 40.800 -0.029 0.000 1.141 277 D HN -0.106 nan 8.370 nan 0.000 0.489 278 I N 0.998 121.584 120.570 0.028 0.000 2.918 278 I HA 0.426 4.595 4.170 -0.003 0.000 0.301 278 I C -1.945 174.275 176.117 0.173 0.000 1.312 278 I CA -0.330 61.020 61.300 0.084 0.000 1.007 278 I CB 1.782 39.840 38.000 0.097 0.000 1.281 278 I HN 0.196 nan 8.210 nan 0.000 0.440 279 Q N 6.294 126.211 119.800 0.196 0.000 2.522 279 Q HA 0.611 4.950 4.340 -0.003 0.000 0.285 279 Q C -1.993 174.133 176.000 0.211 0.000 0.982 279 Q CA -0.993 54.993 55.803 0.306 0.000 0.805 279 Q CB 2.250 31.121 28.738 0.223 0.000 1.457 279 Q HN 0.447 nan 8.270 nan 0.000 0.394 280 I N 1.718 122.425 120.570 0.228 0.000 2.330 280 I HA 0.434 4.602 4.170 -0.003 0.000 0.289 280 I C -0.288 175.840 176.117 0.018 0.000 1.001 280 I CA -0.325 60.930 61.300 -0.076 0.000 1.193 280 I CB 1.020 38.747 38.000 -0.454 0.000 1.345 280 I HN 0.686 nan 8.210 nan 0.000 0.461 281 R N 6.313 126.726 120.500 -0.145 0.000 2.338 281 R HA 0.563 4.901 4.340 -0.003 0.000 0.317 281 R C -1.662 174.486 176.300 -0.254 0.000 0.968 281 R CA -0.424 55.476 56.100 -0.333 0.000 0.849 281 R CB 1.130 31.279 30.300 -0.251 0.000 1.128 281 R HN 0.310 nan 8.270 nan 0.000 0.448 282 F N 5.165 124.912 119.950 -0.339 0.000 2.436 282 F HA 0.387 4.912 4.527 -0.003 0.000 0.340 282 F C -0.393 175.327 175.800 -0.134 0.000 1.113 282 F CA -0.630 57.299 58.000 -0.119 0.000 1.022 282 F CB 1.366 40.382 39.000 0.026 0.000 1.128 282 F HN 0.486 nan 8.300 nan 0.000 0.466 283 Y N 0.276 120.705 120.300 0.215 0.000 2.562 283 Y HA 0.684 5.232 4.550 -0.002 0.000 0.345 283 Y C -1.541 174.672 175.900 0.523 0.000 1.045 283 Y CA -1.359 56.867 58.100 0.209 0.000 1.028 283 Y CB 1.669 40.163 38.460 0.058 0.000 1.297 283 Y HN 0.595 nan 8.280 nan 0.000 0.463 284 E N 2.014 122.656 120.200 0.736 0.000 2.274 284 E HA 0.265 4.613 4.350 -0.003 0.000 0.269 284 E C -1.690 175.223 176.600 0.522 0.000 0.891 284 E CA -0.661 56.104 56.400 0.609 0.000 0.784 284 E CB 1.584 31.646 29.700 0.603 0.000 1.225 284 E HN 0.850 nan 8.360 nan 0.000 0.412 285 E N 3.874 124.354 120.200 0.466 0.000 2.180 285 E HA 0.063 4.411 4.350 -0.003 0.000 0.283 285 E C -0.153 176.594 176.600 0.245 0.000 1.061 285 E CA -0.303 56.291 56.400 0.324 0.000 0.861 285 E CB 0.939 30.809 29.700 0.284 0.000 1.056 285 E HN 0.424 nan 8.360 nan 0.000 0.407 286 E N 2.536 122.857 120.200 0.201 0.000 2.605 286 E HA -0.065 4.283 4.350 -0.003 0.000 0.255 286 E C 0.811 177.481 176.600 0.117 0.000 1.369 286 E CA -0.042 56.449 56.400 0.152 0.000 1.017 286 E CB 0.503 30.281 29.700 0.130 0.000 1.086 286 E HN 0.485 nan 8.360 nan 0.000 0.605 287 E N 0.898 121.153 120.200 0.091 0.000 2.006 287 E HA -0.148 4.201 4.350 -0.003 0.000 0.192 287 E C 1.134 177.772 176.600 0.064 0.000 0.993 287 E CA 1.155 57.599 56.400 0.073 0.000 0.808 287 E CB -0.093 29.642 29.700 0.058 0.000 0.764 287 E HN 0.536 nan 8.360 nan 0.000 0.449 288 N N -0.638 118.097 118.700 0.059 0.000 2.254 288 N HA -0.018 4.721 4.740 -0.003 0.000 0.272 288 N C 1.072 176.615 175.510 0.055 0.000 1.295 288 N CA 0.728 53.808 53.050 0.050 0.000 0.934 288 N CB -0.848 37.665 38.487 0.043 0.000 1.033 288 N HN 0.136 nan 8.380 nan 0.000 0.467 289 G N -1.580 107.248 108.800 0.047 0.000 3.496 289 G HA2 0.366 4.324 3.960 -0.003 0.000 0.273 289 G HA3 0.366 4.324 3.960 -0.003 0.000 0.273 289 G C 0.407 175.339 174.900 0.053 0.000 1.279 289 G CA -0.143 44.984 45.100 0.046 0.000 1.041 289 G HN 0.731 nan 8.290 nan 0.000 0.539 290 G N -0.820 108.022 108.800 0.070 0.000 2.437 290 G HA2 0.506 4.464 3.960 -0.003 0.000 0.319 290 G HA3 0.506 4.464 3.960 -0.003 0.000 0.319 290 G C -1.223 173.747 174.900 0.117 0.000 1.158 290 G CA -0.446 44.704 45.100 0.084 0.000 0.899 290 G HN 0.270 nan 8.290 nan 0.000 0.502 291 V N 0.944 120.934 119.914 0.127 0.000 2.567 291 V HA 0.288 4.406 4.120 -0.003 0.000 0.298 291 V C -1.062 175.150 176.094 0.197 0.000 1.047 291 V CA -0.832 61.570 62.300 0.170 0.000 0.880 291 V CB 1.585 33.465 31.823 0.095 0.000 1.009 291 V HN 0.869 nan 8.190 nan 0.000 0.429 292 W N 4.564 125.930 121.300 0.109 0.000 2.261 292 W HA 0.613 5.271 4.660 -0.003 0.000 0.323 292 W C -0.040 176.553 176.519 0.122 0.000 1.243 292 W CA 0.067 57.455 57.345 0.073 0.000 1.210 292 W CB 0.775 30.245 29.460 0.017 0.000 1.149 292 W HN 0.595 nan 8.180 nan 0.000 0.562 293 E N 2.756 122.320 120.200 -1.060 0.000 2.293 293 E HA 0.627 4.976 4.350 -0.003 0.000 0.270 293 E C -0.688 175.055 176.600 -1.428 0.000 0.879 293 E CA -0.984 54.800 56.400 -1.028 0.000 0.756 293 E CB 1.997 31.453 29.700 -0.406 0.000 1.208 293 E HN 0.639 nan 8.360 nan 0.000 0.428 294 G N 1.661 109.746 108.800 -1.191 0.000 2.706 294 G HA2 0.615 4.573 3.960 -0.003 0.000 0.297 294 G HA3 0.615 4.573 3.960 -0.003 0.000 0.297 294 G C -1.657 172.949 174.900 -0.489 0.000 1.403 294 G CA -0.525 44.196 45.100 -0.633 0.000 0.954 294 G HN 0.283 nan 8.290 nan 0.000 0.500 295 F N 0.628 120.606 119.950 0.045 0.000 2.520 295 F HA 0.597 5.122 4.527 -0.003 0.000 0.322 295 F C 1.012 176.949 175.800 0.228 0.000 1.103 295 F CA -0.584 57.513 58.000 0.162 0.000 0.926 295 F CB 2.417 41.467 39.000 0.083 0.000 1.154 295 F HN 0.671 nan 8.300 nan 0.000 0.453 296 G N 1.097 110.208 108.800 0.518 0.000 2.432 296 G HA2 0.218 4.176 3.960 -0.003 0.000 0.239 296 G HA3 0.218 4.176 3.960 -0.003 0.000 0.239 296 G C -1.187 174.063 174.900 0.584 0.000 1.291 296 G CA -0.244 45.222 45.100 0.610 0.000 0.863 296 G HN 0.666 nan 8.290 nan 0.000 0.560 297 D N 0.795 121.514 120.400 0.531 0.000 2.274 297 D HA 0.602 5.240 4.640 -0.003 0.000 0.239 297 D C -0.276 176.345 176.300 0.535 0.000 1.104 297 D CA -0.336 53.904 54.000 0.400 0.000 0.840 297 D CB 0.397 41.339 40.800 0.237 0.000 1.100 297 D HN 0.324 nan 8.370 nan 0.000 0.477 298 F N 0.708 120.745 119.950 0.145 0.000 2.807 298 F HA 0.578 5.104 4.527 -0.002 0.000 0.316 298 F C -1.497 174.341 175.800 0.063 0.000 1.162 298 F CA -1.209 56.861 58.000 0.116 0.000 0.910 298 F CB 0.325 39.417 39.000 0.154 0.000 1.314 298 F HN 0.189 nan 8.300 nan 0.000 0.454 299 S N -0.802 114.912 115.700 0.023 0.000 2.638 299 S HA 0.677 5.146 4.470 -0.003 0.000 0.302 299 S C -2.673 171.931 174.600 0.007 0.000 1.096 299 S CA -1.709 56.420 58.200 -0.118 0.000 0.953 299 S CB 2.279 65.464 63.200 -0.025 0.000 1.107 299 S HN 0.466 nan 8.310 nan 0.000 0.503 300 P HA -0.149 nan 4.420 nan 0.000 0.217 300 P C 1.554 178.907 177.300 0.088 0.000 1.148 300 P CA 2.056 65.177 63.100 0.034 0.000 0.834 300 P CB -0.386 31.305 31.700 -0.016 0.000 0.783 301 T N -4.626 109.971 114.554 0.073 0.000 3.007 301 T HA -0.099 4.250 4.350 -0.003 0.000 0.270 301 T C 1.297 176.064 174.700 0.111 0.000 1.107 301 T CA 1.038 63.185 62.100 0.077 0.000 1.118 301 T CB -0.716 68.187 68.868 0.058 0.000 0.889 301 T HN 0.150 nan 8.240 nan 0.000 0.506 302 D N 1.087 121.588 120.400 0.168 0.000 2.355 302 D HA 0.086 4.725 4.640 -0.003 0.000 0.218 302 D C 0.099 176.483 176.300 0.140 0.000 1.004 302 D CA 0.236 54.335 54.000 0.166 0.000 0.880 302 D CB 0.332 41.283 40.800 0.251 0.000 0.911 302 D HN 0.315 nan 8.370 nan 0.000 0.528 303 V N 2.140 122.157 119.914 0.172 0.000 2.387 303 V HA -0.017 4.101 4.120 -0.003 0.000 0.260 303 V C 0.031 176.186 176.094 0.100 0.000 1.054 303 V CA -0.361 62.007 62.300 0.112 0.000 0.967 303 V CB 0.209 32.107 31.823 0.124 0.000 1.036 303 V HN 0.123 nan 8.190 nan 0.000 0.481 304 H N 7.016 126.090 119.070 0.006 0.000 2.846 304 H HA 0.327 4.881 4.556 -0.003 0.000 0.278 304 H C 0.945 176.304 175.328 0.053 0.000 1.117 304 H CA -0.309 55.754 56.048 0.025 0.000 1.406 304 H CB -0.055 29.716 29.762 0.016 0.000 1.445 304 H HN 0.533 nan 8.280 nan 0.000 0.469 305 R N 4.113 124.416 120.500 -0.328 0.000 3.758 305 R HA -0.297 4.042 4.340 -0.003 0.000 0.299 305 R C 0.236 176.434 176.300 -0.169 0.000 1.182 305 R CA 1.138 57.079 56.100 -0.265 0.000 0.809 305 R CB -2.301 27.761 30.300 -0.397 0.000 1.249 305 R HN 1.065 nan 8.270 nan 0.000 0.497 306 Q N -3.207 116.481 119.800 -0.187 0.000 2.305 306 Q HA -0.254 4.085 4.340 -0.003 0.000 0.203 306 Q C 0.002 175.715 176.000 -0.479 0.000 0.663 306 Q CA 1.927 57.532 55.803 -0.330 0.000 1.389 306 Q CB -1.347 27.113 28.738 -0.463 0.000 1.566 306 Q HN 0.423 nan 8.270 nan 0.000 0.755 307 F N -0.733 119.195 119.950 -0.036 0.000 2.683 307 F HA 0.600 5.127 4.527 -0.001 0.000 0.306 307 F C 0.591 176.412 175.800 0.034 0.000 1.102 307 F CA 0.416 58.414 58.000 -0.003 0.000 1.244 307 F CB 1.469 40.467 39.000 -0.002 0.000 1.029 307 F HN 0.150 nan 8.300 nan 0.000 0.545 308 A N 0.314 123.230 122.820 0.160 0.000 2.599 308 A HA 0.766 5.085 4.320 -0.003 0.000 0.294 308 A C -1.565 176.035 177.584 0.026 0.000 1.055 308 A CA -0.476 51.634 52.037 0.123 0.000 0.683 308 A CB 1.033 20.156 19.000 0.205 0.000 1.278 308 A HN 0.071 nan 8.150 nan 0.000 0.412 309 I N 1.061 121.598 120.570 -0.055 0.000 2.607 309 I HA 0.441 4.609 4.170 -0.003 0.000 0.290 309 I C -1.001 175.043 176.117 -0.122 0.000 1.129 309 I CA -1.008 60.190 61.300 -0.171 0.000 1.042 309 I CB 2.255 39.991 38.000 -0.439 0.000 1.242 309 I HN 0.342 nan 8.210 nan 0.000 0.421 310 V N 6.728 126.548 119.914 -0.157 0.000 2.347 310 V HA 0.491 4.609 4.120 -0.003 0.000 0.280 310 V C -0.478 175.661 176.094 0.076 0.000 1.021 310 V CA -0.370 61.818 62.300 -0.188 0.000 0.847 310 V CB 0.826 32.401 31.823 -0.413 0.000 0.990 310 V HN 0.571 nan 8.190 nan 0.000 0.444 311 F N 2.837 122.718 119.950 -0.115 0.000 2.675 311 F HA 0.805 5.331 4.527 -0.003 0.000 0.324 311 F C -0.694 175.155 175.800 0.082 0.000 1.106 311 F CA -1.907 56.103 58.000 0.017 0.000 0.970 311 F CB 1.647 40.617 39.000 -0.051 0.000 1.385 311 F HN 0.148 nan 8.300 nan 0.000 0.489 312 K N 1.115 121.580 120.400 0.108 0.000 2.221 312 K HA 0.443 4.762 4.320 -0.003 0.000 0.258 312 K C -0.703 175.932 176.600 0.059 0.000 0.944 312 K CA -0.844 55.431 56.287 -0.020 0.000 0.823 312 K CB 1.988 34.530 32.500 0.070 0.000 1.113 312 K HN 0.900 nan 8.250 nan 0.000 0.431 313 T N 0.832 115.336 114.554 -0.083 0.000 2.932 313 T HA 0.147 4.496 4.350 -0.003 0.000 0.312 313 T C -1.946 172.722 174.700 -0.054 0.000 1.071 313 T CA -1.192 60.837 62.100 -0.119 0.000 1.128 313 T CB 0.370 69.134 68.868 -0.174 0.000 0.984 313 T HN 0.321 nan 8.240 nan 0.000 0.549 314 P HA 0.269 nan 4.420 nan 0.000 0.278 314 P C -0.495 176.875 177.300 0.116 0.000 1.258 314 P CA -0.851 62.260 63.100 0.019 0.000 0.811 314 P CB 0.835 32.535 31.700 -0.001 0.000 1.063 315 K N 1.261 121.739 120.400 0.129 0.000 2.326 315 K HA 0.055 4.374 4.320 -0.003 0.000 0.275 315 K C -0.266 176.367 176.600 0.056 0.000 1.018 315 K CA -0.325 56.015 56.287 0.088 0.000 0.962 315 K CB 0.002 32.539 32.500 0.063 0.000 0.953 315 K HN 0.339 nan 8.250 nan 0.000 0.475 316 Y N 3.452 123.510 120.300 -0.403 0.000 2.281 316 Y HA -0.015 4.534 4.550 -0.002 0.000 0.337 316 Y C 1.488 176.995 175.900 -0.655 0.000 1.304 316 Y CA 0.007 57.558 58.100 -0.915 0.000 1.465 316 Y CB 0.973 38.574 38.460 -1.433 0.000 1.350 316 Y HN 0.748 nan 8.280 nan 0.000 0.575 317 K N 0.890 119.948 120.400 -2.237 0.000 2.001 317 K HA -0.218 4.100 4.320 -0.003 0.000 0.214 317 K C -0.348 175.754 176.600 -0.830 0.000 1.050 317 K CA 2.181 57.521 56.287 -1.579 0.000 0.934 317 K CB -0.337 30.914 32.500 -2.081 0.000 0.718 317 K HN 0.743 nan 8.250 nan 0.000 0.443 318 D N 0.604 120.523 120.400 -0.801 0.000 2.462 318 D HA 0.053 4.691 4.640 -0.003 0.000 0.245 318 D C 0.501 176.769 176.300 -0.054 0.000 1.122 318 D CA -0.416 53.428 54.000 -0.261 0.000 0.864 318 D CB 1.865 42.572 40.800 -0.154 0.000 1.098 318 D HN 0.037 nan 8.370 nan 0.000 0.541 319 V N 1.724 121.600 119.914 -0.063 0.000 3.592 319 V HA 0.195 4.314 4.120 -0.003 0.000 0.272 319 V C 0.321 176.415 176.094 -0.000 0.000 1.228 319 V CA 0.395 62.686 62.300 -0.015 0.000 1.173 319 V CB -0.575 31.236 31.823 -0.020 0.000 0.873 319 V HN 0.360 nan 8.190 nan 0.000 0.476 320 N N 1.428 120.126 118.700 -0.003 0.000 2.282 320 N HA 0.345 5.084 4.740 -0.003 0.000 0.240 320 N C 0.464 175.979 175.510 0.008 0.000 1.182 320 N CA -0.076 52.975 53.050 0.002 0.000 0.874 320 N CB 0.637 39.121 38.487 -0.006 0.000 1.126 320 N HN 0.762 nan 8.380 nan 0.000 0.516 321 I N -1.084 119.497 120.570 0.018 0.000 2.836 321 I HA 0.135 4.303 4.170 -0.003 0.000 0.285 321 I C 1.417 177.540 176.117 0.010 0.000 1.174 321 I CA -0.110 61.200 61.300 0.017 0.000 1.405 321 I CB 0.733 38.746 38.000 0.021 0.000 1.385 321 I HN -0.128 nan 8.210 nan 0.000 0.594 322 T N 0.591 115.148 114.554 0.006 0.000 3.015 322 T HA 0.291 4.640 4.350 -0.003 0.000 0.250 322 T C 0.614 175.315 174.700 0.002 0.000 1.057 322 T CA -0.030 62.073 62.100 0.005 0.000 1.066 322 T CB 0.041 68.910 68.868 0.003 0.000 0.959 322 T HN 0.659 nan 8.240 nan 0.000 0.488 323 K N 2.243 122.641 120.400 -0.003 0.000 2.267 323 K HA 0.518 4.836 4.320 -0.003 0.000 0.246 323 K C -2.835 173.754 176.600 -0.019 0.000 0.954 323 K CA -2.641 53.640 56.287 -0.009 0.000 0.824 323 K CB 1.670 34.164 32.500 -0.010 0.000 1.167 323 K HN 0.044 nan 8.250 nan 0.000 0.431 324 P HA -0.004 nan 4.420 nan 0.000 0.268 324 P C -1.307 175.945 177.300 -0.079 0.000 1.208 324 P CA -0.200 62.881 63.100 -0.031 0.000 0.777 324 P CB 0.734 32.428 31.700 -0.010 0.000 0.875 325 A N 1.734 124.465 122.820 -0.150 0.000 2.319 325 A HA 0.455 4.773 4.320 -0.003 0.000 0.310 325 A C 0.071 177.568 177.584 -0.145 0.000 1.152 325 A CA -0.598 51.333 52.037 -0.176 0.000 0.783 325 A CB 0.830 19.606 19.000 -0.374 0.000 1.184 325 A HN 0.458 nan 8.150 nan 0.000 0.474 326 S N 1.856 117.492 115.700 -0.107 0.000 2.489 326 S HA 0.588 5.056 4.470 -0.003 0.000 0.277 326 S C 0.317 174.827 174.600 -0.151 0.000 1.230 326 S CA 0.071 58.179 58.200 -0.153 0.000 1.053 326 S CB 0.027 63.117 63.200 -0.184 0.000 0.955 326 S HN 1.687 nan 8.310 nan 0.000 0.488 327 V N 2.953 122.784 119.914 -0.139 0.000 3.271 327 V HA 0.846 4.965 4.120 -0.003 0.000 0.305 327 V C -1.240 174.567 176.094 -0.478 0.000 1.303 327 V CA -0.929 61.328 62.300 -0.072 0.000 1.038 327 V CB 0.785 32.860 31.823 0.421 0.000 1.197 327 V HN 0.698 nan 8.190 nan 0.000 0.478 328 F N -1.029 118.833 119.950 -0.146 0.000 2.588 328 F HA 0.859 5.384 4.527 -0.003 0.000 0.314 328 F C -0.374 175.196 175.800 -0.382 0.000 1.069 328 F CA -0.750 57.026 58.000 -0.373 0.000 0.931 328 F CB 2.396 40.868 39.000 -0.880 0.000 1.260 328 F HN 0.413 nan 8.300 nan 0.000 0.465 329 V N 1.734 121.569 119.914 -0.133 0.000 2.735 329 V HA 0.703 4.821 4.120 -0.003 0.000 0.310 329 V C -1.072 174.902 176.094 -0.201 0.000 1.061 329 V CA -0.775 61.262 62.300 -0.439 0.000 0.913 329 V CB 1.765 33.188 31.823 -0.668 0.000 1.005 329 V HN 0.789 nan 8.190 nan 0.000 0.428 330 Q N 3.376 123.048 119.800 -0.212 0.000 2.435 330 Q HA 0.715 5.054 4.340 -0.003 0.000 0.282 330 Q C -1.956 173.969 176.000 -0.124 0.000 1.020 330 Q CA -0.977 54.772 55.803 -0.091 0.000 0.820 330 Q CB 2.507 31.270 28.738 0.041 0.000 1.436 330 Q HN 0.565 nan 8.270 nan 0.000 0.395 331 L N 1.524 122.694 121.223 -0.089 0.000 2.395 331 L HA 0.611 4.950 4.340 -0.003 0.000 0.269 331 L C 0.038 176.892 176.870 -0.026 0.000 1.133 331 L CA -0.500 54.294 54.840 -0.077 0.000 0.812 331 L CB 1.082 43.100 42.059 -0.068 0.000 1.125 331 L HN 0.671 nan 8.230 nan 0.000 0.452 332 R N 2.634 123.138 120.500 0.007 0.000 2.548 332 R HA 0.341 4.680 4.340 -0.003 0.000 0.280 332 R C -1.177 175.143 176.300 0.032 0.000 1.061 332 R CA -0.830 55.287 56.100 0.028 0.000 0.915 332 R CB 1.749 32.091 30.300 0.070 0.000 1.210 332 R HN 0.610 nan 8.270 nan 0.000 0.442 333 R N 3.369 123.875 120.500 0.011 0.000 2.234 333 R HA 0.156 4.495 4.340 -0.003 0.000 0.324 333 R C 0.525 176.824 176.300 -0.001 0.000 1.054 333 R CA -0.042 56.059 56.100 0.001 0.000 0.912 333 R CB 0.900 31.193 30.300 -0.012 0.000 1.030 333 R HN 0.656 nan 8.270 nan 0.000 0.455 334 K N 1.147 121.541 120.400 -0.009 0.000 2.097 334 K HA -0.160 4.159 4.320 -0.003 0.000 0.206 334 K C 1.931 178.512 176.600 -0.032 0.000 1.049 334 K CA 1.469 57.739 56.287 -0.028 0.000 0.933 334 K CB -0.057 32.411 32.500 -0.053 0.000 0.717 334 K HN 0.540 nan 8.250 nan 0.000 0.442 335 S N 2.374 118.056 115.700 -0.029 0.000 2.444 335 S HA -0.199 4.270 4.470 -0.003 0.000 0.225 335 S C 1.309 175.893 174.600 -0.027 0.000 1.042 335 S CA 2.240 60.422 58.200 -0.029 0.000 1.132 335 S CB -0.353 62.831 63.200 -0.027 0.000 1.099 335 S HN 0.461 nan 8.310 nan 0.000 0.417 336 D N 0.525 120.910 120.400 -0.024 0.000 2.388 336 D HA 0.238 4.876 4.640 -0.003 0.000 0.221 336 D C 0.835 177.121 176.300 -0.023 0.000 1.133 336 D CA -0.131 53.855 54.000 -0.024 0.000 0.831 336 D CB -0.600 40.185 40.800 -0.024 0.000 0.962 336 D HN 0.522 nan 8.370 nan 0.000 0.502 337 L N -0.789 120.422 121.223 -0.019 0.000 4.179 337 L HA -0.204 4.134 4.340 -0.003 0.000 0.418 337 L C 0.152 177.010 176.870 -0.020 0.000 1.168 337 L CA 0.647 55.478 54.840 -0.015 0.000 0.972 337 L CB -0.985 41.062 42.059 -0.020 0.000 2.005 337 L HN 0.275 nan 8.230 nan 0.000 0.935 338 E N 1.282 121.470 120.200 -0.020 0.000 2.413 338 E HA 0.239 4.587 4.350 -0.003 0.000 0.263 338 E C 0.606 177.194 176.600 -0.020 0.000 1.015 338 E CA 0.992 57.377 56.400 -0.024 0.000 0.916 338 E CB 1.052 30.739 29.700 -0.022 0.000 0.947 338 E HN 0.322 nan 8.360 nan 0.000 0.440 339 T N -0.954 113.585 114.554 -0.026 0.000 2.906 339 T HA 0.525 4.873 4.350 -0.003 0.000 0.295 339 T C -0.010 174.677 174.700 -0.021 0.000 1.075 339 T CA -0.897 61.189 62.100 -0.023 0.000 1.005 339 T CB 1.509 70.357 68.868 -0.034 0.000 1.136 339 T HN 0.316 nan 8.240 nan 0.000 0.498 340 S N 0.969 116.659 115.700 -0.017 0.000 2.713 340 S HA 0.537 5.005 4.470 -0.003 0.000 0.283 340 S C -0.102 174.496 174.600 -0.004 0.000 1.161 340 S CA -0.862 57.331 58.200 -0.012 0.000 0.999 340 S CB 0.487 63.678 63.200 -0.014 0.000 1.039 340 S HN 0.773 nan 8.310 nan 0.000 0.548 341 E N 2.451 122.651 120.200 -0.000 0.000 2.437 341 E HA 0.213 4.561 4.350 -0.003 0.000 0.263 341 E C -1.976 174.639 176.600 0.024 0.000 1.030 341 E CA -1.361 55.042 56.400 0.006 0.000 0.934 341 E CB -0.031 29.674 29.700 0.009 0.000 0.943 341 E HN 0.533 nan 8.360 nan 0.000 0.444 342 P HA 0.207 nan 4.420 nan 0.000 0.276 342 P C -0.721 176.661 177.300 0.137 0.000 1.244 342 P CA -0.305 62.844 63.100 0.082 0.000 0.801 342 P CB 1.168 32.888 31.700 0.032 0.000 1.006 343 K N 1.299 121.812 120.400 0.188 0.000 2.422 343 K HA 0.467 4.786 4.320 -0.003 0.000 0.251 343 K C -2.507 174.228 176.600 0.225 0.000 0.933 343 K CA -2.223 54.177 56.287 0.189 0.000 0.798 343 K CB 2.191 34.745 32.500 0.090 0.000 1.238 343 K HN 0.364 nan 8.250 nan 0.000 0.428 344 P HA 0.132 nan 4.420 nan 0.000 0.271 344 P C -1.103 176.196 177.300 -0.002 0.000 1.218 344 P CA -0.072 62.964 63.100 -0.107 0.000 0.780 344 P CB 0.451 32.072 31.700 -0.132 0.000 0.901 345 F N 3.147 122.962 119.950 -0.224 0.000 2.581 345 F HA 0.465 4.990 4.527 -0.003 0.000 0.311 345 F C -1.670 174.017 175.800 -0.189 0.000 1.113 345 F CA -1.231 56.681 58.000 -0.147 0.000 0.935 345 F CB 1.719 40.682 39.000 -0.061 0.000 1.232 345 F HN 0.081 nan 8.300 nan 0.000 0.445 346 L N 6.803 127.519 121.223 -0.845 0.000 2.280 346 L HA 0.494 4.833 4.340 -0.003 0.000 0.287 346 L C -1.839 174.623 176.870 -0.680 0.000 1.023 346 L CA -0.435 54.075 54.840 -0.549 0.000 0.819 346 L CB 0.523 42.380 42.059 -0.338 0.000 1.212 346 L HN 0.540 nan 8.230 nan 0.000 0.420 347 Y N 5.409 125.477 120.300 -0.387 0.000 2.326 347 Y HA 0.484 5.033 4.550 -0.002 0.000 0.337 347 Y C -0.469 175.222 175.900 -0.348 0.000 1.023 347 Y CA -0.008 57.833 58.100 -0.432 0.000 1.143 347 Y CB 0.893 38.997 38.460 -0.593 0.000 1.183 347 Y HN 0.584 nan 8.280 nan 0.000 0.485 348 Y N 3.573 123.855 120.300 -0.030 0.000 2.562 348 Y HA 0.760 5.308 4.550 -0.003 0.000 0.343 348 Y C -2.979 172.906 175.900 -0.026 0.000 1.025 348 Y CA -4.148 53.914 58.100 -0.063 0.000 1.082 348 Y CB 0.417 38.827 38.460 -0.083 0.000 1.264 348 Y HN 0.328 nan 8.280 nan 0.000 0.478 349 P HA 0.033 nan 4.420 nan 0.000 0.271 349 P C -0.714 176.684 177.300 0.162 0.000 1.233 349 P CA -0.137 63.032 63.100 0.114 0.000 0.789 349 P CB 1.378 33.117 31.700 0.065 0.000 0.951 350 E N 0.000 120.258 120.200 0.097 0.000 2.725 350 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 350 E CA 0.000 56.456 56.400 0.093 0.000 0.976 350 E CB 0.000 29.738 29.700 0.063 0.000 0.812 350 E HN 0.000 nan 8.360 nan 0.000 0.440