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 1k88_1_A DATA FIRST_RESID 56 DATA SEQUENCE PTYQYNMNFE KLGKCIIINN KNFDKVTGMG VRNGTDKDAE ALFKCFRSLG DATA SEQUENCE FDVIVYNDCS CAKMQDLLKK ASEEDHTNAA CFACILLSHG EENVIYGKDG DATA SEQUENCE VTPIKDLTAH FRGARCKTLL EKPKLFFIQA ARGXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXRYKIPV EADFLFAYST VPGYYSWRSP GRGSWFVQAL CSILEEHGKD DATA SEQUENCE LEIMQILTRV NDRVARHFES QSDDPHFHEK KQIPCVVSML TKELYFSQ 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 56 P HA 0.000 nan 4.420 nan 0.000 0.216 56 P C 0.000 177.247 177.300 -0.088 0.000 1.155 56 P CA 0.000 63.087 63.100 -0.022 0.000 0.800 56 P CB 0.000 31.667 31.700 -0.055 0.000 0.726 57 T N -0.675 113.725 114.554 -0.255 0.000 3.194 57 T HA 0.139 4.487 4.350 -0.004 0.000 0.251 57 T C 0.665 175.155 174.700 -0.350 0.000 1.132 57 T CA 0.654 62.570 62.100 -0.307 0.000 1.028 57 T CB -0.452 68.177 68.868 -0.398 0.000 0.976 57 T HN 0.271 nan 8.240 nan 0.000 0.535 58 Y N 1.383 121.661 120.300 -0.036 0.000 2.458 58 Y HA 0.231 4.779 4.550 -0.003 0.000 0.256 58 Y C 1.195 177.064 175.900 -0.052 0.000 1.159 58 Y CA -0.767 57.307 58.100 -0.043 0.000 1.261 58 Y CB 0.557 39.011 38.460 -0.010 0.000 1.119 58 Y HN 0.240 nan 8.280 nan 0.000 0.524 59 Q N -0.848 119.000 119.800 0.080 0.000 2.413 59 Q HA 0.278 4.616 4.340 -0.004 0.000 0.276 59 Q C -1.588 174.422 176.000 0.017 0.000 1.099 59 Q CA -1.212 54.642 55.803 0.084 0.000 0.814 59 Q CB 1.559 30.423 28.738 0.210 0.000 1.379 59 Q HN 0.122 nan 8.270 nan 0.000 0.436 60 Y N 1.462 121.821 120.300 0.098 0.000 2.511 60 Y HA -0.041 4.506 4.550 -0.004 0.000 0.332 60 Y C 0.887 176.855 175.900 0.112 0.000 1.177 60 Y CA 0.257 58.408 58.100 0.085 0.000 1.422 60 Y CB 0.384 38.874 38.460 0.051 0.000 1.271 60 Y HN 0.661 nan 8.280 nan 0.000 0.550 61 N N 3.524 122.407 118.700 0.306 0.000 2.406 61 N HA -0.007 4.731 4.740 -0.004 0.000 0.265 61 N C -0.014 175.737 175.510 0.402 0.000 1.203 61 N CA 0.065 53.286 53.050 0.286 0.000 0.945 61 N CB 0.342 38.991 38.487 0.271 0.000 1.165 61 N HN 0.473 nan 8.380 nan 0.000 0.485 62 M N 1.297 121.068 119.600 0.284 0.000 2.505 62 M HA 0.102 4.580 4.480 -0.004 0.000 0.230 62 M C 0.398 176.898 176.300 0.333 0.000 1.153 62 M CA 0.053 55.527 55.300 0.290 0.000 0.997 62 M CB -1.241 31.461 32.600 0.170 0.000 1.606 62 M HN 0.477 nan 8.290 nan 0.000 0.481 63 N N 1.276 120.125 118.700 0.247 0.000 2.895 63 N HA 0.181 4.919 4.740 -0.004 0.000 0.277 63 N C -1.552 173.801 175.510 -0.261 0.000 1.185 63 N CA 0.308 53.357 53.050 -0.002 0.000 1.106 63 N CB 0.040 38.450 38.487 -0.129 0.000 1.422 63 N HN -0.005 nan 8.380 nan 0.000 0.521 64 F N -0.722 119.235 119.950 0.012 0.000 2.685 64 F HA 0.280 4.805 4.527 -0.003 0.000 0.315 64 F C 1.596 177.397 175.800 0.002 0.000 1.126 64 F CA -0.832 57.177 58.000 0.014 0.000 0.950 64 F CB 0.966 39.981 39.000 0.025 0.000 1.360 64 F HN 0.094 nan 8.300 nan 0.000 0.469 65 E N 0.405 120.725 120.200 0.199 0.000 2.051 65 E HA -0.123 4.225 4.350 -0.004 0.000 0.192 65 E C -0.240 176.410 176.600 0.083 0.000 0.991 65 E CA 1.324 57.785 56.400 0.102 0.000 0.799 65 E CB 0.060 29.810 29.700 0.082 0.000 0.748 65 E HN 0.420 nan 8.360 nan 0.000 0.449 66 K N -0.050 120.408 120.400 0.097 0.000 2.281 66 K HA 0.322 4.639 4.320 -0.004 0.000 0.242 66 K C 0.686 177.281 176.600 -0.008 0.000 0.971 66 K CA -0.583 55.723 56.287 0.031 0.000 0.834 66 K CB 1.811 34.331 32.500 0.033 0.000 1.181 66 K HN -0.088 nan 8.250 nan 0.000 0.435 67 L N 0.149 121.299 121.223 -0.123 0.000 2.044 67 L HA 0.014 4.352 4.340 -0.004 0.000 0.205 67 L C 0.625 177.369 176.870 -0.210 0.000 1.075 67 L CA 1.887 56.560 54.840 -0.278 0.000 0.747 67 L CB 0.045 41.709 42.059 -0.658 0.000 0.903 67 L HN 1.119 nan 8.230 nan 0.000 0.435 68 G N -0.826 107.925 108.800 -0.082 0.000 2.369 68 G HA2 -0.044 3.914 3.960 -0.004 0.000 0.295 68 G HA3 -0.044 3.914 3.960 -0.004 0.000 0.295 68 G C -1.653 173.432 174.900 0.307 0.000 1.298 68 G CA -0.716 44.472 45.100 0.146 0.000 0.940 68 G HN -0.029 nan 8.290 nan 0.000 0.536 69 K N -1.147 119.482 120.400 0.381 0.000 2.237 69 K HA 0.615 4.933 4.320 -0.004 0.000 0.270 69 K C -0.406 176.290 176.600 0.160 0.000 1.015 69 K CA -0.020 56.476 56.287 0.348 0.000 0.949 69 K CB 1.127 33.932 32.500 0.509 0.000 0.976 69 K HN 1.160 nan 8.250 nan 0.000 0.472 70 C N 6.670 125.981 119.300 0.018 0.000 2.660 70 C HA 0.502 4.960 4.460 -0.004 0.000 0.336 70 C C -0.879 174.001 174.990 -0.182 0.000 1.058 70 C CA -0.869 57.957 59.018 -0.320 0.000 1.368 70 C CB -0.888 26.593 27.740 -0.432 0.000 1.884 70 C HN 0.800 nan 8.230 nan 0.000 0.454 71 I N 6.156 126.612 120.570 -0.190 0.000 2.395 71 I HA 0.414 4.582 4.170 -0.004 0.000 0.289 71 I C -0.046 176.032 176.117 -0.066 0.000 1.023 71 I CA -0.045 61.275 61.300 0.033 0.000 1.350 71 I CB 1.164 39.238 38.000 0.124 0.000 1.409 71 I HN 0.511 nan 8.210 nan 0.000 0.507 72 I N 6.985 127.592 120.570 0.061 0.000 2.420 72 I HA 0.284 4.452 4.170 -0.004 0.000 0.282 72 I C -0.516 175.667 176.117 0.111 0.000 1.019 72 I CA -0.657 60.638 61.300 -0.008 0.000 1.130 72 I CB 1.397 39.365 38.000 -0.053 0.000 1.262 72 I HN 0.308 nan 8.210 nan 0.000 0.454 73 I N 5.477 126.098 120.570 0.085 0.000 2.337 73 I HA 0.154 4.322 4.170 -0.004 0.000 0.291 73 I C 0.339 176.493 176.117 0.062 0.000 1.046 73 I CA 0.022 61.387 61.300 0.108 0.000 1.324 73 I CB 0.488 38.544 38.000 0.094 0.000 1.409 73 I HN 0.634 nan 8.210 nan 0.000 0.494 74 N N 6.523 125.250 118.700 0.045 0.000 2.800 74 N HA 0.196 4.934 4.740 -0.004 0.000 0.240 74 N C -0.783 174.710 175.510 -0.028 0.000 1.096 74 N CA -0.430 52.623 53.050 0.005 0.000 0.877 74 N CB 0.463 38.938 38.487 -0.020 0.000 1.138 74 N HN 0.420 nan 8.380 nan 0.000 0.509 75 N N 2.928 121.612 118.700 -0.028 0.000 2.469 75 N HA 0.025 4.763 4.740 -0.004 0.000 0.239 75 N C 0.583 175.988 175.510 -0.175 0.000 1.053 75 N CA 0.002 52.958 53.050 -0.157 0.000 0.937 75 N CB 1.841 40.263 38.487 -0.109 0.000 1.163 75 N HN 0.631 nan 8.380 nan 0.000 0.509 76 K N 1.831 122.099 120.400 -0.219 0.000 2.262 76 K HA 0.147 4.465 4.320 -0.004 0.000 0.200 76 K C -0.200 176.361 176.600 -0.066 0.000 1.058 76 K CA 0.417 56.656 56.287 -0.080 0.000 0.974 76 K CB 0.440 32.907 32.500 -0.055 0.000 0.910 76 K HN 0.295 nan 8.250 nan 0.000 0.484 77 N N 0.410 118.947 118.700 -0.271 0.000 2.405 77 N HA 0.266 5.004 4.740 -0.004 0.000 0.299 77 N C -1.298 173.962 175.510 -0.417 0.000 1.075 77 N CA -0.265 52.705 53.050 -0.133 0.000 0.884 77 N CB 1.308 39.754 38.487 -0.069 0.000 1.194 77 N HN -0.067 nan 8.380 nan 0.000 0.491 78 F N -0.256 119.741 119.950 0.078 0.000 2.577 78 F HA 0.294 4.819 4.527 -0.003 0.000 0.318 78 F C 0.594 176.442 175.800 0.080 0.000 1.065 78 F CA -0.994 57.068 58.000 0.102 0.000 0.929 78 F CB 1.072 40.168 39.000 0.159 0.000 1.237 78 F HN 0.162 nan 8.300 nan 0.000 0.468 79 D N 0.947 121.489 120.400 0.236 0.000 2.400 79 D HA 0.039 4.677 4.640 -0.004 0.000 0.238 79 D C 1.163 177.559 176.300 0.159 0.000 1.157 79 D CA 0.096 54.187 54.000 0.151 0.000 0.889 79 D CB 0.974 41.842 40.800 0.114 0.000 1.199 79 D HN 0.433 nan 8.370 nan 0.000 0.436 80 K N 0.799 121.262 120.400 0.106 0.000 2.063 80 K HA -0.108 4.210 4.320 -0.004 0.000 0.208 80 K C 1.417 178.066 176.600 0.081 0.000 1.048 80 K CA 0.857 57.195 56.287 0.085 0.000 0.928 80 K CB -0.404 32.131 32.500 0.058 0.000 0.713 80 K HN 0.273 nan 8.250 nan 0.000 0.442 81 V N 1.127 121.087 119.914 0.078 0.000 3.244 81 V HA -0.195 3.923 4.120 -0.004 0.000 0.273 81 V C 1.598 177.743 176.094 0.084 0.000 1.180 81 V CA 1.942 64.283 62.300 0.067 0.000 1.182 81 V CB -1.680 30.177 31.823 0.056 0.000 0.796 81 V HN 0.626 nan 8.190 nan 0.000 0.543 82 T N -4.036 110.590 114.554 0.121 0.000 2.975 82 T HA 0.353 4.701 4.350 -0.004 0.000 0.257 82 T C 1.501 176.268 174.700 0.112 0.000 1.003 82 T CA 0.517 62.716 62.100 0.166 0.000 0.932 82 T CB 0.714 69.763 68.868 0.302 0.000 1.087 82 T HN 0.917 nan 8.240 nan 0.000 0.512 83 G N 2.487 111.324 108.800 0.060 0.000 2.323 83 G HA2 -0.196 3.762 3.960 -0.004 0.000 0.292 83 G HA3 -0.196 3.762 3.960 -0.004 0.000 0.292 83 G C -0.106 174.743 174.900 -0.085 0.000 1.040 83 G CA 0.461 45.562 45.100 0.001 0.000 0.942 83 G HN 0.478 nan 8.290 nan 0.000 0.506 84 M N -0.402 119.135 119.600 -0.106 0.000 2.602 84 M HA 0.651 5.128 4.480 -0.004 0.000 0.312 84 M C 0.688 176.913 176.300 -0.125 0.000 1.181 84 M CA -0.596 54.508 55.300 -0.327 0.000 0.910 84 M CB 1.769 33.949 32.600 -0.700 0.000 1.723 84 M HN 0.330 nan 8.290 nan 0.000 0.459 85 G N 0.808 109.542 108.800 -0.110 0.000 2.471 85 G HA2 0.581 4.539 3.960 -0.004 0.000 0.332 85 G HA3 0.581 4.539 3.960 -0.004 0.000 0.332 85 G C -0.617 174.429 174.900 0.243 0.000 1.176 85 G CA -0.599 44.551 45.100 0.083 0.000 0.949 85 G HN 0.513 nan 8.290 nan 0.000 0.488 86 V N 0.561 120.605 119.914 0.217 0.000 2.752 86 V HA -0.048 4.069 4.120 -0.004 0.000 0.306 86 V C 0.800 176.992 176.094 0.163 0.000 1.099 86 V CA 0.692 63.118 62.300 0.211 0.000 1.240 86 V CB 0.284 32.178 31.823 0.119 0.000 0.887 86 V HN 0.648 nan 8.190 nan 0.000 0.499 87 R N 3.917 124.499 120.500 0.136 0.000 3.070 87 R HA 0.254 4.592 4.340 -0.004 0.000 0.252 87 R C -0.221 176.083 176.300 0.007 0.000 1.370 87 R CA -0.474 55.649 56.100 0.040 0.000 1.482 87 R CB -0.070 30.213 30.300 -0.028 0.000 1.220 87 R HN 0.664 nan 8.270 nan 0.000 0.622 88 N N 0.681 119.381 118.700 -0.001 0.000 2.454 88 N HA 0.018 4.756 4.740 -0.004 0.000 0.254 88 N C 1.333 176.798 175.510 -0.076 0.000 1.228 88 N CA 1.211 54.241 53.050 -0.033 0.000 0.900 88 N CB 1.259 39.725 38.487 -0.034 0.000 1.089 88 N HN 0.747 nan 8.380 nan 0.000 0.449 89 G N 0.432 109.187 108.800 -0.074 0.000 2.195 89 G HA2 -0.330 3.628 3.960 -0.004 0.000 0.246 89 G HA3 -0.330 3.628 3.960 -0.004 0.000 0.246 89 G C 0.976 175.835 174.900 -0.069 0.000 0.984 89 G CA 0.723 45.769 45.100 -0.091 0.000 0.633 89 G HN 0.607 nan 8.290 nan 0.000 0.525 90 T N -0.266 114.257 114.554 -0.052 0.000 3.055 90 T HA 0.092 4.440 4.350 -0.004 0.000 0.265 90 T C 1.839 176.517 174.700 -0.036 0.000 1.111 90 T CA 1.933 64.012 62.100 -0.036 0.000 1.118 90 T CB -0.237 68.616 68.868 -0.026 0.000 0.909 90 T HN 0.308 nan 8.240 nan 0.000 0.501 91 D N 0.584 120.958 120.400 -0.042 0.000 2.194 91 D HA 0.045 4.683 4.640 -0.004 0.000 0.204 91 D C 2.305 178.579 176.300 -0.042 0.000 0.964 91 D CA 0.705 54.677 54.000 -0.047 0.000 0.846 91 D CB 0.085 40.855 40.800 -0.050 0.000 0.962 91 D HN 0.328 nan 8.370 nan 0.000 0.490 92 K N 0.683 121.059 120.400 -0.039 0.000 2.025 92 K HA -0.099 4.219 4.320 -0.004 0.000 0.207 92 K C 1.407 177.995 176.600 -0.020 0.000 1.049 92 K CA 0.907 57.176 56.287 -0.031 0.000 0.933 92 K CB -0.195 32.282 32.500 -0.037 0.000 0.714 92 K HN 0.153 nan 8.250 nan 0.000 0.438 93 D N 1.094 121.481 120.400 -0.022 0.000 2.087 93 D HA -0.139 4.499 4.640 -0.004 0.000 0.192 93 D C 1.939 178.231 176.300 -0.014 0.000 0.993 93 D CA 1.595 55.588 54.000 -0.012 0.000 0.828 93 D CB -0.375 40.422 40.800 -0.003 0.000 0.968 93 D HN 0.149 nan 8.370 nan 0.000 0.448 94 A N 0.879 123.686 122.820 -0.021 0.000 1.903 94 A HA -0.288 4.029 4.320 -0.004 0.000 0.219 94 A C 2.143 179.731 177.584 0.008 0.000 1.191 94 A CA 2.304 54.327 52.037 -0.023 0.000 0.638 94 A CB -0.769 18.206 19.000 -0.041 0.000 0.823 94 A HN 0.369 nan 8.150 nan 0.000 0.451 95 E N -0.391 119.807 120.200 -0.003 0.000 2.047 95 E HA -0.070 4.278 4.350 -0.004 0.000 0.191 95 E C 2.183 178.833 176.600 0.083 0.000 0.987 95 E CA 1.017 57.436 56.400 0.031 0.000 0.799 95 E CB -0.316 29.379 29.700 -0.010 0.000 0.752 95 E HN 0.519 nan 8.360 nan 0.000 0.449 96 A N 1.306 124.149 122.820 0.038 0.000 1.892 96 A HA -0.215 4.103 4.320 -0.004 0.000 0.218 96 A C 2.239 179.850 177.584 0.044 0.000 1.188 96 A CA 1.613 53.671 52.037 0.034 0.000 0.631 96 A CB -0.882 18.126 19.000 0.013 0.000 0.822 96 A HN 0.353 nan 8.150 nan 0.000 0.447 97 L N -2.371 118.868 121.223 0.027 0.000 2.083 97 L HA -0.159 4.179 4.340 -0.004 0.000 0.209 97 L C 2.474 179.373 176.870 0.049 0.000 1.083 97 L CA 1.594 56.435 54.840 0.002 0.000 0.752 97 L CB -0.521 41.461 42.059 -0.128 0.000 0.899 97 L HN 0.516 nan 8.230 nan 0.000 0.433 98 F N 1.569 121.478 119.950 -0.068 0.000 2.051 98 F HA -0.288 4.237 4.527 -0.004 0.000 0.296 98 F C 2.708 178.504 175.800 -0.008 0.000 1.122 98 F CA 2.166 60.135 58.000 -0.053 0.000 1.201 98 F CB -0.230 38.730 39.000 -0.066 0.000 0.978 98 F HN -0.016 nan 8.300 nan 0.000 0.472 99 K N -0.382 120.088 120.400 0.117 0.000 2.209 99 K HA -0.181 4.137 4.320 -0.004 0.000 0.204 99 K C 2.268 178.822 176.600 -0.078 0.000 1.048 99 K CA 1.533 57.824 56.287 0.005 0.000 0.940 99 K CB -1.129 31.424 32.500 0.088 0.000 0.729 99 K HN 0.451 nan 8.250 nan 0.000 0.451 100 C N 0.347 119.623 119.300 -0.040 0.000 2.508 100 C HA 0.018 4.476 4.460 -0.004 0.000 0.280 100 C C 2.259 177.148 174.990 -0.168 0.000 1.262 100 C CA 0.307 59.277 59.018 -0.080 0.000 1.706 100 C CB -1.067 26.659 27.740 -0.023 0.000 2.078 100 C HN 0.592 nan 8.230 nan 0.000 0.480 101 F N 1.342 121.115 119.950 -0.295 0.000 2.216 101 F HA -0.007 4.518 4.527 -0.004 0.000 0.300 101 F C 2.506 178.186 175.800 -0.200 0.000 1.085 101 F CA 1.848 59.671 58.000 -0.296 0.000 1.326 101 F CB -0.637 38.079 39.000 -0.473 0.000 1.027 101 F HN 0.204 nan 8.300 nan 0.000 0.497 102 R N 0.177 120.554 120.500 -0.205 0.000 2.073 102 R HA -0.150 4.188 4.340 -0.004 0.000 0.234 102 R C 2.402 178.591 176.300 -0.186 0.000 1.134 102 R CA 1.888 57.814 56.100 -0.291 0.000 0.952 102 R CB -1.126 28.832 30.300 -0.571 0.000 0.850 102 R HN 0.135 nan 8.270 nan 0.000 0.433 103 S N -0.490 115.103 115.700 -0.177 0.000 2.419 103 S HA -0.021 4.447 4.470 -0.004 0.000 0.233 103 S C 1.822 176.322 174.600 -0.168 0.000 1.016 103 S CA 0.998 59.111 58.200 -0.145 0.000 0.974 103 S CB -0.219 62.907 63.200 -0.124 0.000 0.786 103 S HN 0.427 nan 8.310 nan 0.000 0.492 104 L N -0.029 121.053 121.223 -0.234 0.000 2.141 104 L HA 0.126 4.464 4.340 -0.004 0.000 0.209 104 L C 1.953 178.652 176.870 -0.286 0.000 1.094 104 L CA 1.051 55.706 54.840 -0.307 0.000 0.763 104 L CB -0.326 41.403 42.059 -0.551 0.000 0.908 104 L HN 0.635 nan 8.230 nan 0.000 0.437 105 G N -2.001 106.651 108.800 -0.247 0.000 2.234 105 G HA2 -0.174 3.784 3.960 -0.004 0.000 0.153 105 G HA3 -0.174 3.784 3.960 -0.004 0.000 0.153 105 G C 0.004 174.739 174.900 -0.275 0.000 1.013 105 G CA -0.749 44.202 45.100 -0.249 0.000 0.712 105 G HN 0.047 nan 8.290 nan 0.000 0.491 106 F N 1.736 121.583 119.950 -0.173 0.000 2.380 106 F HA 0.452 4.977 4.527 -0.003 0.000 0.325 106 F C 0.439 176.171 175.800 -0.113 0.000 1.136 106 F CA -0.244 57.684 58.000 -0.120 0.000 1.171 106 F CB 0.749 39.688 39.000 -0.101 0.000 1.230 106 F HN -0.105 nan 8.300 nan 0.000 0.554 107 D N 2.208 122.701 120.400 0.153 0.000 2.479 107 D HA 0.215 4.853 4.640 -0.004 0.000 0.218 107 D C -0.578 175.772 176.300 0.084 0.000 1.131 107 D CA 0.043 54.092 54.000 0.081 0.000 0.916 107 D CB 0.934 41.791 40.800 0.095 0.000 1.022 107 D HN 0.026 nan 8.370 nan 0.000 0.515 108 V N 3.291 123.202 119.914 -0.006 0.000 2.498 108 V HA 0.362 4.480 4.120 -0.004 0.000 0.279 108 V C 0.678 176.891 176.094 0.199 0.000 1.048 108 V CA -0.456 61.840 62.300 -0.007 0.000 0.967 108 V CB 1.036 32.663 31.823 -0.327 0.000 0.988 108 V HN 0.297 nan 8.190 nan 0.000 0.473 109 I N 4.792 125.455 120.570 0.156 0.000 2.499 109 I HA 0.474 4.642 4.170 -0.004 0.000 0.288 109 I C -0.712 175.365 176.117 -0.068 0.000 1.048 109 I CA -0.779 60.548 61.300 0.045 0.000 1.062 109 I CB 2.222 40.227 38.000 0.009 0.000 1.238 109 I HN 0.277 nan 8.210 nan 0.000 0.426 110 V N 6.343 126.116 119.914 -0.234 0.000 2.483 110 V HA 0.422 4.540 4.120 -0.004 0.000 0.295 110 V C -1.044 174.784 176.094 -0.442 0.000 1.035 110 V CA -0.567 61.607 62.300 -0.209 0.000 0.896 110 V CB 1.524 33.248 31.823 -0.165 0.000 0.986 110 V HN 0.421 nan 8.190 nan 0.000 0.447 111 Y N 2.589 122.874 120.300 -0.025 0.000 2.376 111 Y HA 0.531 5.079 4.550 -0.004 0.000 0.340 111 Y C 0.157 176.033 175.900 -0.040 0.000 0.965 111 Y CA -0.892 57.193 58.100 -0.025 0.000 1.078 111 Y CB 1.577 40.037 38.460 -0.001 0.000 1.193 111 Y HN 0.644 nan 8.280 nan 0.000 0.452 112 N N 1.812 120.550 118.700 0.065 0.000 2.384 112 N HA 0.305 5.043 4.740 -0.004 0.000 0.301 112 N C -1.570 173.924 175.510 -0.026 0.000 1.133 112 N CA -0.930 52.118 53.050 -0.003 0.000 0.853 112 N CB 0.790 39.248 38.487 -0.048 0.000 1.241 112 N HN 0.486 nan 8.380 nan 0.000 0.502 113 D N -0.033 120.310 120.400 -0.095 0.000 2.829 113 D HA -0.182 4.456 4.640 -0.004 0.000 0.219 113 D C -0.581 175.661 176.300 -0.098 0.000 1.239 113 D CA 0.520 54.417 54.000 -0.171 0.000 0.685 113 D CB -1.284 39.410 40.800 -0.178 0.000 0.950 113 D HN 0.364 nan 8.370 nan 0.000 0.398 114 C N 0.982 120.251 119.300 -0.053 0.000 2.534 114 C HA 0.486 4.944 4.460 -0.004 0.000 0.385 114 C C 1.508 176.493 174.990 -0.007 0.000 1.264 114 C CA -0.638 58.376 59.018 -0.007 0.000 2.342 114 C CB 1.014 28.767 27.740 0.020 0.000 2.564 114 C HN 0.598 nan 8.230 nan 0.000 0.603 115 S N 0.810 116.514 115.700 0.008 0.000 2.652 115 S HA 0.187 4.655 4.470 -0.004 0.000 0.270 115 S C 0.830 175.449 174.600 0.031 0.000 1.243 115 S CA -0.592 57.620 58.200 0.021 0.000 0.999 115 S CB 0.448 63.658 63.200 0.017 0.000 0.973 115 S HN 0.803 nan 8.310 nan 0.000 0.544 116 C N 0.886 120.206 119.300 0.034 0.000 2.413 116 C HA 0.004 4.462 4.460 -0.004 0.000 0.277 116 C C 3.144 178.149 174.990 0.025 0.000 1.265 116 C CA 1.116 60.151 59.018 0.029 0.000 1.752 116 C CB -2.091 25.653 27.740 0.007 0.000 1.998 116 C HN 0.985 nan 8.230 nan 0.000 0.489 117 A N 0.710 123.541 122.820 0.018 0.000 1.902 117 A HA -0.211 4.107 4.320 -0.004 0.000 0.217 117 A C 2.076 179.670 177.584 0.016 0.000 1.181 117 A CA 2.274 54.321 52.037 0.016 0.000 0.623 117 A CB -0.513 18.494 19.000 0.011 0.000 0.818 117 A HN 0.529 nan 8.150 nan 0.000 0.443 118 K N 0.033 120.439 120.400 0.011 0.000 2.009 118 K HA -0.095 4.223 4.320 -0.004 0.000 0.210 118 K C 1.958 178.547 176.600 -0.019 0.000 1.049 118 K CA 2.270 58.554 56.287 -0.005 0.000 0.929 118 K CB -0.505 31.994 32.500 -0.000 0.000 0.714 118 K HN 0.512 nan 8.250 nan 0.000 0.440 119 M N 0.186 119.791 119.600 0.007 0.000 2.117 119 M HA -0.189 4.289 4.480 -0.004 0.000 0.262 119 M C 2.232 178.571 176.300 0.066 0.000 1.065 119 M CA 1.448 56.764 55.300 0.026 0.000 1.114 119 M CB -0.402 32.238 32.600 0.067 0.000 1.361 119 M HN 0.141 nan 8.290 nan 0.000 0.408 120 Q N 0.621 120.467 119.800 0.077 0.000 2.020 120 Q HA -0.202 4.136 4.340 -0.004 0.000 0.202 120 Q C 1.684 177.759 176.000 0.125 0.000 0.982 120 Q CA 1.984 57.866 55.803 0.131 0.000 0.838 120 Q CB -0.664 28.127 28.738 0.089 0.000 0.899 120 Q HN 0.527 nan 8.270 nan 0.000 0.423 121 D N -0.055 120.375 120.400 0.049 0.000 2.097 121 D HA -0.162 4.476 4.640 -0.004 0.000 0.195 121 D C 1.910 178.186 176.300 -0.041 0.000 0.989 121 D CA 0.578 54.584 54.000 0.010 0.000 0.827 121 D CB -0.151 40.647 40.800 -0.004 0.000 0.966 121 D HN 0.059 nan 8.370 nan 0.000 0.456 122 L N 0.150 121.330 121.223 -0.073 0.000 1.978 122 L HA -0.183 4.155 4.340 -0.004 0.000 0.218 122 L C 2.252 179.069 176.870 -0.090 0.000 1.075 122 L CA 1.740 56.484 54.840 -0.159 0.000 0.767 122 L CB -0.999 40.892 42.059 -0.279 0.000 0.890 122 L HN 0.217 nan 8.230 nan 0.000 0.434 123 L N -0.992 120.224 121.223 -0.011 0.000 2.217 123 L HA -0.160 4.178 4.340 -0.004 0.000 0.211 123 L C 2.506 179.134 176.870 -0.404 0.000 1.107 123 L CA 1.244 56.101 54.840 0.028 0.000 0.783 123 L CB -0.531 41.711 42.059 0.305 0.000 0.919 123 L HN 0.292 nan 8.230 nan 0.000 0.442 124 K N 0.247 120.381 120.400 -0.444 0.000 2.057 124 K HA -0.198 4.120 4.320 -0.004 0.000 0.207 124 K C 2.073 178.454 176.600 -0.366 0.000 1.049 124 K CA 1.381 57.305 56.287 -0.605 0.000 0.931 124 K CB 0.088 32.541 32.500 -0.079 0.000 0.714 124 K HN 0.187 nan 8.250 nan 0.000 0.440 125 K N 0.120 120.401 120.400 -0.198 0.000 2.057 125 K HA -0.098 4.220 4.320 -0.004 0.000 0.206 125 K C 2.196 178.718 176.600 -0.129 0.000 1.050 125 K CA 1.154 57.364 56.287 -0.129 0.000 0.935 125 K CB -0.176 32.284 32.500 -0.067 0.000 0.715 125 K HN 0.198 nan 8.250 nan 0.000 0.439 126 A N 1.772 124.528 122.820 -0.107 0.000 1.873 126 A HA -0.249 4.069 4.320 -0.004 0.000 0.218 126 A C 2.263 179.780 177.584 -0.112 0.000 1.193 126 A CA 2.507 54.537 52.037 -0.013 0.000 0.629 126 A CB -0.966 18.111 19.000 0.129 0.000 0.826 126 A HN 0.436 nan 8.150 nan 0.000 0.447 127 S N -0.276 115.107 115.700 -0.528 0.000 2.400 127 S HA -0.211 4.257 4.470 -0.004 0.000 0.232 127 S C 1.598 176.004 174.600 -0.323 0.000 1.025 127 S CA 1.621 59.312 58.200 -0.848 0.000 0.993 127 S CB -0.460 61.888 63.200 -1.419 0.000 0.808 127 S HN 0.654 nan 8.310 nan 0.000 0.478 128 E N 1.251 121.307 120.200 -0.240 0.000 2.427 128 E HA 0.097 4.445 4.350 -0.004 0.000 0.196 128 E C 0.742 177.288 176.600 -0.090 0.000 1.028 128 E CA 0.172 56.492 56.400 -0.133 0.000 0.864 128 E CB 0.086 29.718 29.700 -0.115 0.000 0.813 128 E HN 0.696 nan 8.360 nan 0.000 0.514 129 E N 0.746 120.889 120.200 -0.095 0.000 2.416 129 E HA 0.000 4.348 4.350 -0.004 0.000 0.254 129 E C -0.373 176.068 176.600 -0.264 0.000 1.241 129 E CA -0.091 56.203 56.400 -0.176 0.000 0.969 129 E CB 0.448 30.011 29.700 -0.229 0.000 0.999 129 E HN -0.076 nan 8.360 nan 0.000 0.481 130 D N 0.015 120.232 120.400 -0.306 0.000 2.373 130 D HA 0.067 4.704 4.640 -0.004 0.000 0.227 130 D C -0.523 175.572 176.300 -0.342 0.000 1.091 130 D CA -0.198 53.669 54.000 -0.221 0.000 0.840 130 D CB 0.408 41.150 40.800 -0.098 0.000 1.060 130 D HN 0.396 nan 8.370 nan 0.000 0.502 131 H N 3.022 122.097 119.070 0.009 0.000 2.524 131 H HA 0.122 4.676 4.556 -0.003 0.000 0.299 131 H C 0.909 176.247 175.328 0.017 0.000 1.074 131 H CA 0.041 56.094 56.048 0.009 0.000 1.115 131 H CB 0.238 29.995 29.762 -0.007 0.000 1.522 131 H HN 0.400 nan 8.280 nan 0.000 0.543 132 T N 0.609 115.227 114.554 0.105 0.000 2.788 132 T HA -0.114 4.234 4.350 -0.004 0.000 0.268 132 T C 1.609 176.458 174.700 0.248 0.000 1.044 132 T CA 0.984 63.176 62.100 0.154 0.000 1.139 132 T CB 0.115 69.051 68.868 0.114 0.000 0.867 132 T HN 0.410 nan 8.240 nan 0.000 0.454 133 N N 1.141 119.957 118.700 0.193 0.000 2.276 133 N HA 0.368 5.106 4.740 -0.004 0.000 0.212 133 N C -0.213 175.423 175.510 0.210 0.000 1.127 133 N CA -0.072 53.144 53.050 0.277 0.000 0.834 133 N CB 0.413 38.995 38.487 0.158 0.000 1.014 133 N HN 0.359 nan 8.380 nan 0.000 0.491 134 A N -0.288 122.549 122.820 0.028 0.000 2.324 134 A HA 0.733 5.051 4.320 -0.004 0.000 0.330 134 A C 0.940 178.149 177.584 -0.624 0.000 1.165 134 A CA -0.463 51.507 52.037 -0.111 0.000 0.813 134 A CB 1.145 20.204 19.000 0.099 0.000 1.197 134 A HN 0.147 nan 8.150 nan 0.000 0.484 135 A N 0.685 123.190 122.820 -0.524 0.000 2.030 135 A HA 0.400 4.718 4.320 -0.004 0.000 0.215 135 A C 1.062 178.432 177.584 -0.356 0.000 1.164 135 A CA 1.430 53.071 52.037 -0.661 0.000 0.697 135 A CB -0.935 17.943 19.000 -0.203 0.000 0.827 135 A HN 2.178 nan 8.150 nan 0.000 0.457 136 C N -5.091 114.100 119.300 -0.180 0.000 3.233 136 C HA 0.764 5.222 4.460 -0.004 0.000 0.358 136 C C -1.307 173.732 174.990 0.082 0.000 1.461 136 C CA -1.268 57.699 59.018 -0.085 0.000 1.180 136 C CB 0.425 28.139 27.740 -0.044 0.000 1.604 136 C HN 0.701 nan 8.230 nan 0.000 0.437 137 F N 1.035 120.906 119.950 -0.132 0.000 2.599 137 F HA 0.861 5.386 4.527 -0.004 0.000 0.311 137 F C -0.503 175.146 175.800 -0.252 0.000 1.076 137 F CA 0.071 57.963 58.000 -0.179 0.000 0.937 137 F CB 1.915 40.668 39.000 -0.411 0.000 1.282 137 F HN 1.451 nan 8.300 nan 0.000 0.460 138 A N 3.280 125.173 122.820 -1.545 0.000 2.465 138 A HA 0.623 4.941 4.320 -0.004 0.000 0.292 138 A C -1.839 174.858 177.584 -1.479 0.000 1.041 138 A CA -0.584 50.678 52.037 -1.291 0.000 0.718 138 A CB 0.766 19.255 19.000 -0.851 0.000 1.266 138 A HN 1.083 nan 8.150 nan 0.000 0.403 139 C N 3.889 122.434 119.300 -1.259 0.000 2.379 139 C HA 0.847 5.305 4.460 -0.004 0.000 0.323 139 C C -0.731 174.025 174.990 -0.391 0.000 1.262 139 C CA -0.558 57.999 59.018 -0.769 0.000 1.581 139 C CB -0.533 26.809 27.740 -0.663 0.000 2.221 139 C HN 0.677 nan 8.230 nan 0.000 0.497 140 I N 6.673 127.074 120.570 -0.282 0.000 2.436 140 I HA 0.421 4.589 4.170 -0.004 0.000 0.289 140 I C -0.742 175.356 176.117 -0.032 0.000 1.010 140 I CA -0.397 60.802 61.300 -0.167 0.000 1.098 140 I CB 1.501 39.250 38.000 -0.417 0.000 1.266 140 I HN 0.467 nan 8.210 nan 0.000 0.434 141 L N 7.144 128.411 121.223 0.073 0.000 2.333 141 L HA 0.612 4.950 4.340 -0.004 0.000 0.280 141 L C -0.831 176.107 176.870 0.113 0.000 1.004 141 L CA -0.631 54.274 54.840 0.108 0.000 0.820 141 L CB 1.694 43.852 42.059 0.164 0.000 1.247 141 L HN 0.392 nan 8.230 nan 0.000 0.416 142 L N 2.928 124.206 121.223 0.092 0.000 2.349 142 L HA 0.770 5.108 4.340 -0.004 0.000 0.278 142 L C -0.061 176.866 176.870 0.095 0.000 0.996 142 L CA -0.071 54.819 54.840 0.084 0.000 0.825 142 L CB 1.771 43.857 42.059 0.046 0.000 1.243 142 L HN 0.782 nan 8.230 nan 0.000 0.412 143 S N 0.549 116.305 115.700 0.093 0.000 2.721 143 S HA 0.349 4.817 4.470 -0.004 0.000 0.283 143 S C -1.737 172.865 174.600 0.003 0.000 1.220 143 S CA -0.691 57.575 58.200 0.110 0.000 1.138 143 S CB 0.890 64.247 63.200 0.260 0.000 1.284 143 S HN 0.641 nan 8.310 nan 0.000 0.459 144 H N 0.203 119.330 119.070 0.095 0.000 2.463 144 H HA 0.674 5.228 4.556 -0.003 0.000 0.332 144 H C 0.426 175.788 175.328 0.056 0.000 1.127 144 H CA 0.360 56.326 56.048 -0.136 0.000 1.238 144 H CB 1.196 30.555 29.762 -0.672 0.000 1.478 144 H HN 0.849 nan 8.280 nan 0.000 0.499 145 G N 0.740 109.638 108.800 0.163 0.000 2.694 145 G HA2 0.404 4.362 3.960 -0.004 0.000 0.290 145 G HA3 0.404 4.362 3.960 -0.004 0.000 0.290 145 G C -0.118 174.849 174.900 0.111 0.000 1.386 145 G CA -0.391 44.830 45.100 0.202 0.000 0.872 145 G HN 0.570 nan 8.290 nan 0.000 0.475 146 E N -1.328 118.938 120.200 0.111 0.000 3.454 146 E HA 0.232 4.580 4.350 -0.004 0.000 0.208 146 E C 0.574 177.178 176.600 0.007 0.000 1.153 146 E CA 0.167 56.591 56.400 0.040 0.000 1.553 146 E CB 0.956 30.704 29.700 0.080 0.000 1.423 146 E HN 0.398 nan 8.360 nan 0.000 0.662 147 E N -0.520 119.687 120.200 0.012 0.000 3.877 147 E HA 0.227 4.575 4.350 -0.004 0.000 0.125 147 E C -0.545 176.042 176.600 -0.021 0.000 1.063 147 E CA -0.108 56.279 56.400 -0.023 0.000 0.802 147 E CB -0.139 29.546 29.700 -0.024 0.000 1.933 147 E HN -0.100 nan 8.360 nan 0.000 0.413 148 N N -0.307 118.373 118.700 -0.034 0.000 2.678 148 N HA 0.053 4.791 4.740 -0.004 0.000 0.199 148 N C -0.654 174.849 175.510 -0.012 0.000 1.353 148 N CA 0.361 53.392 53.050 -0.032 0.000 0.916 148 N CB 0.120 38.583 38.487 -0.039 0.000 1.057 148 N HN 0.040 nan 8.380 nan 0.000 0.449 149 V N 0.552 120.472 119.914 0.010 0.000 2.789 149 V HA 0.570 4.688 4.120 -0.004 0.000 0.311 149 V C -0.820 175.324 176.094 0.084 0.000 1.073 149 V CA -1.087 61.222 62.300 0.015 0.000 0.921 149 V CB 1.619 33.421 31.823 -0.035 0.000 1.009 149 V HN 0.131 nan 8.190 nan 0.000 0.426 150 I N 2.932 123.564 120.570 0.103 0.000 2.910 150 I HA 0.615 4.783 4.170 -0.004 0.000 0.310 150 I C -1.361 174.880 176.117 0.207 0.000 1.043 150 I CA -1.042 60.380 61.300 0.203 0.000 1.053 150 I CB 1.914 40.035 38.000 0.203 0.000 1.242 150 I HN 0.551 nan 8.210 nan 0.000 0.452 151 Y N 1.860 122.262 120.300 0.170 0.000 2.327 151 Y HA 0.572 5.120 4.550 -0.004 0.000 0.336 151 Y C 0.978 177.076 175.900 0.329 0.000 1.035 151 Y CA 0.146 58.389 58.100 0.238 0.000 1.165 151 Y CB 1.520 40.127 38.460 0.244 0.000 1.181 151 Y HN 0.770 nan 8.280 nan 0.000 0.494 152 G N 2.475 111.448 108.800 0.289 0.000 2.557 152 G HA2 0.201 4.159 3.960 -0.004 0.000 0.292 152 G HA3 0.201 4.159 3.960 -0.004 0.000 0.292 152 G C 0.495 175.598 174.900 0.338 0.000 1.237 152 G CA -0.696 44.536 45.100 0.220 0.000 0.978 152 G HN 0.783 nan 8.290 nan 0.000 0.498 153 K N -1.495 118.977 120.400 0.121 0.000 2.418 153 K HA 0.022 4.340 4.320 -0.004 0.000 0.195 153 K C 0.313 177.035 176.600 0.203 0.000 1.035 153 K CA 1.307 57.627 56.287 0.054 0.000 1.003 153 K CB 0.278 32.666 32.500 -0.186 0.000 0.793 153 K HN 0.407 nan 8.250 nan 0.000 0.494 154 D N -0.196 120.296 120.400 0.154 0.000 2.804 154 D HA 0.272 4.910 4.640 -0.004 0.000 0.308 154 D C 0.410 176.759 176.300 0.081 0.000 1.371 154 D CA -0.048 54.020 54.000 0.114 0.000 0.823 154 D CB 0.606 41.443 40.800 0.061 0.000 1.126 154 D HN 0.328 nan 8.370 nan 0.000 0.467 155 G N -0.546 108.309 108.800 0.092 0.000 2.278 155 G HA2 0.306 4.263 3.960 -0.004 0.000 0.265 155 G HA3 0.306 4.263 3.960 -0.004 0.000 0.265 155 G C -1.278 173.474 174.900 -0.247 0.000 1.329 155 G CA -0.270 44.793 45.100 -0.062 0.000 1.017 155 G HN 0.810 nan 8.290 nan 0.000 0.472 156 V N -3.174 116.553 119.914 -0.311 0.000 2.914 156 V HA 0.987 5.105 4.120 -0.004 0.000 0.314 156 V C -0.259 175.737 176.094 -0.163 0.000 1.084 156 V CA -0.045 62.036 62.300 -0.365 0.000 0.963 156 V CB 1.686 33.181 31.823 -0.546 0.000 1.025 156 V HN 1.363 nan 8.190 nan 0.000 0.432 157 T N 4.937 119.432 114.554 -0.097 0.000 2.916 157 T HA 0.631 4.979 4.350 -0.004 0.000 0.298 157 T C -3.000 171.678 174.700 -0.037 0.000 1.031 157 T CA -0.953 61.117 62.100 -0.051 0.000 0.993 157 T CB 2.468 71.334 68.868 -0.003 0.000 1.045 157 T HN 0.824 nan 8.240 nan 0.000 0.454 158 P HA 0.337 nan 4.420 nan 0.000 0.279 158 P C 0.694 177.982 177.300 -0.021 0.000 1.252 158 P CA -0.570 62.494 63.100 -0.060 0.000 0.811 158 P CB 0.925 32.545 31.700 -0.133 0.000 1.035 159 I N 2.199 122.769 120.570 -0.001 0.000 2.252 159 I HA -0.236 3.932 4.170 -0.004 0.000 0.245 159 I C 2.338 178.445 176.117 -0.018 0.000 1.102 159 I CA 1.907 63.224 61.300 0.028 0.000 1.385 159 I CB -1.521 36.512 38.000 0.056 0.000 1.064 159 I HN 0.521 nan 8.210 nan 0.000 0.414 160 K N 0.881 121.244 120.400 -0.061 0.000 2.160 160 K HA -0.223 4.095 4.320 -0.004 0.000 0.206 160 K C 1.404 177.955 176.600 -0.081 0.000 1.047 160 K CA 1.906 58.144 56.287 -0.082 0.000 0.930 160 K CB -0.392 32.058 32.500 -0.083 0.000 0.720 160 K HN 0.239 nan 8.250 nan 0.000 0.450 161 D N 1.234 121.583 120.400 -0.085 0.000 2.144 161 D HA -0.082 4.556 4.640 -0.004 0.000 0.200 161 D C 2.092 178.339 176.300 -0.088 0.000 0.978 161 D CA 1.076 55.001 54.000 -0.124 0.000 0.833 161 D CB -0.100 40.639 40.800 -0.103 0.000 0.961 161 D HN 0.261 nan 8.370 nan 0.000 0.470 162 L N 0.720 121.997 121.223 0.089 0.000 2.056 162 L HA -0.122 4.216 4.340 -0.004 0.000 0.207 162 L C 2.567 179.739 176.870 0.503 0.000 1.078 162 L CA 1.619 56.660 54.840 0.335 0.000 0.749 162 L CB -0.768 41.474 42.059 0.306 0.000 0.901 162 L HN 0.136 nan 8.230 nan 0.000 0.433 163 T N -3.393 111.289 114.554 0.212 0.000 3.081 163 T HA 0.163 4.511 4.350 -0.004 0.000 0.255 163 T C 1.899 176.798 174.700 0.332 0.000 1.113 163 T CA 0.503 62.764 62.100 0.269 0.000 1.082 163 T CB 0.095 68.810 68.868 -0.255 0.000 0.939 163 T HN 0.235 nan 8.240 nan 0.000 0.506 164 A N 3.186 126.060 122.820 0.090 0.000 1.903 164 A HA -0.225 4.093 4.320 -0.004 0.000 0.219 164 A C 2.038 179.669 177.584 0.078 0.000 1.191 164 A CA 1.795 53.813 52.037 -0.030 0.000 0.638 164 A CB -1.394 17.471 19.000 -0.225 0.000 0.823 164 A HN 0.955 nan 8.150 nan 0.000 0.451 165 H N -4.134 114.986 119.070 0.084 0.000 2.566 165 H HA 0.310 4.864 4.556 -0.003 0.000 0.280 165 H C 0.531 175.746 175.328 -0.188 0.000 1.042 165 H CA 0.001 56.012 56.048 -0.062 0.000 1.168 165 H CB -0.179 29.489 29.762 -0.157 0.000 1.340 165 H HN 0.500 nan 8.280 nan 0.000 0.597 166 F N 1.064 121.219 119.950 0.341 0.000 2.724 166 F HA 0.233 4.758 4.527 -0.004 0.000 0.306 166 F C 1.107 177.130 175.800 0.371 0.000 1.100 166 F CA -0.594 57.588 58.000 0.303 0.000 1.255 166 F CB 0.422 39.687 39.000 0.441 0.000 1.072 166 F HN -0.099 nan 8.300 nan 0.000 0.589 167 R N 0.298 121.101 120.500 0.505 0.000 2.705 167 R HA 0.010 4.348 4.340 -0.004 0.000 0.264 167 R C 1.772 178.252 176.300 0.300 0.000 0.988 167 R CA 0.637 56.980 56.100 0.405 0.000 1.103 167 R CB -0.172 30.251 30.300 0.204 0.000 0.950 167 R HN 0.346 nan 8.270 nan 0.000 0.427 168 G N 1.686 110.654 108.800 0.280 0.000 2.833 168 G HA2 -0.440 3.518 3.960 -0.004 0.000 0.226 168 G HA3 -0.440 3.518 3.960 -0.004 0.000 0.226 168 G C 1.397 176.375 174.900 0.130 0.000 1.228 168 G CA 1.461 46.672 45.100 0.185 0.000 0.779 168 G HN 0.739 nan 8.290 nan 0.000 0.651 169 A N 0.754 123.640 122.820 0.109 0.000 1.884 169 A HA -0.152 4.166 4.320 -0.004 0.000 0.219 169 A C 2.371 179.994 177.584 0.066 0.000 1.197 169 A CA 2.102 54.185 52.037 0.077 0.000 0.637 169 A CB -0.497 18.542 19.000 0.065 0.000 0.827 169 A HN 0.492 nan 8.150 nan 0.000 0.450 170 R N -2.110 118.433 120.500 0.072 0.000 2.369 170 R HA 0.076 4.414 4.340 -0.004 0.000 0.200 170 R C 0.159 176.463 176.300 0.007 0.000 1.046 170 R CA 0.568 56.693 56.100 0.042 0.000 1.057 170 R CB -0.648 29.683 30.300 0.052 0.000 0.888 170 R HN 0.420 nan 8.270 nan 0.000 0.474 171 C N 0.470 119.790 119.300 0.034 0.000 2.996 171 C HA 0.194 4.651 4.460 -0.004 0.000 0.221 171 C C 1.087 176.109 174.990 0.053 0.000 1.122 171 C CA -0.974 58.052 59.018 0.015 0.000 1.040 171 C CB -0.352 27.371 27.740 -0.029 0.000 1.804 171 C HN 0.431 nan 8.230 nan 0.000 0.659 172 K N 0.396 120.829 120.400 0.054 0.000 2.089 172 K HA -0.187 4.131 4.320 -0.004 0.000 0.210 172 K C 1.879 178.522 176.600 0.072 0.000 1.048 172 K CA 2.414 58.739 56.287 0.063 0.000 0.926 172 K CB -0.165 32.367 32.500 0.055 0.000 0.714 172 K HN 0.823 nan 8.250 nan 0.000 0.448 173 T N 0.893 115.497 114.554 0.084 0.000 2.788 173 T HA -0.112 4.236 4.350 -0.004 0.000 0.268 173 T C 1.751 176.506 174.700 0.093 0.000 1.044 173 T CA 0.951 63.117 62.100 0.109 0.000 1.139 173 T CB -0.164 68.791 68.868 0.145 0.000 0.867 173 T HN 0.132 nan 8.240 nan 0.000 0.454 174 L N 0.197 121.451 121.223 0.052 0.000 2.591 174 L HA 0.394 4.732 4.340 -0.004 0.000 0.228 174 L C 0.825 177.682 176.870 -0.022 0.000 1.133 174 L CA -0.332 54.482 54.840 -0.043 0.000 0.880 174 L CB -0.148 41.821 42.059 -0.151 0.000 1.033 174 L HN 0.277 nan 8.230 nan 0.000 0.450 175 L N 0.588 121.831 121.223 0.033 0.000 2.483 175 L HA -0.053 4.285 4.340 -0.004 0.000 0.276 175 L C 1.069 177.978 176.870 0.065 0.000 1.213 175 L CA 0.599 55.472 54.840 0.056 0.000 0.843 175 L CB 0.270 42.375 42.059 0.076 0.000 1.107 175 L HN 0.262 nan 8.230 nan 0.000 0.487 176 E N 0.089 120.343 120.200 0.090 0.000 3.870 176 E HA -0.261 4.087 4.350 -0.004 0.000 0.329 176 E C -0.421 176.286 176.600 0.177 0.000 0.702 176 E CA 1.397 57.881 56.400 0.139 0.000 1.174 176 E CB -1.220 28.561 29.700 0.134 0.000 1.619 176 E HN 0.681 nan 8.360 nan 0.000 0.441 177 K N 1.320 121.745 120.400 0.042 0.000 2.203 177 K HA 0.400 4.718 4.320 -0.004 0.000 0.251 177 K C -2.536 173.907 176.600 -0.262 0.000 0.944 177 K CA -1.984 54.250 56.287 -0.090 0.000 0.829 177 K CB 1.716 34.125 32.500 -0.151 0.000 1.125 177 K HN -0.166 nan 8.250 nan 0.000 0.430 178 P HA 0.071 nan 4.420 nan 0.000 0.271 178 P C -1.294 175.788 177.300 -0.363 0.000 1.220 178 P CA -0.316 62.476 63.100 -0.513 0.000 0.768 178 P CB 0.628 31.889 31.700 -0.732 0.000 0.848 179 K N 3.564 123.691 120.400 -0.455 0.000 2.316 179 K HA 0.403 4.721 4.320 -0.004 0.000 0.267 179 K C -0.296 176.063 176.600 -0.402 0.000 1.025 179 K CA -0.414 55.592 56.287 -0.469 0.000 0.896 179 K CB 0.620 32.623 32.500 -0.828 0.000 1.124 179 K HN 0.310 nan 8.250 nan 0.000 0.451 180 L N 4.161 125.117 121.223 -0.446 0.000 2.289 180 L HA 0.486 4.824 4.340 -0.004 0.000 0.285 180 L C -0.618 175.833 176.870 -0.699 0.000 1.049 180 L CA -0.264 54.323 54.840 -0.421 0.000 0.804 180 L CB -0.024 41.989 42.059 -0.076 0.000 1.195 180 L HN 0.515 nan 8.230 nan 0.000 0.428 181 F N 3.608 123.199 119.950 -0.599 0.000 2.496 181 F HA 0.437 4.961 4.527 -0.004 0.000 0.341 181 F C -0.307 175.205 175.800 -0.479 0.000 1.134 181 F CA -0.410 57.322 58.000 -0.447 0.000 0.968 181 F CB 1.248 39.936 39.000 -0.520 0.000 1.205 181 F HN 0.162 nan 8.300 nan 0.000 0.436 182 F N 4.875 124.776 119.950 -0.082 0.000 2.361 182 F HA 0.543 5.068 4.527 -0.004 0.000 0.364 182 F C 0.003 175.838 175.800 0.057 0.000 1.117 182 F CA -0.914 57.094 58.000 0.012 0.000 1.071 182 F CB 0.732 39.700 39.000 -0.053 0.000 1.188 182 F HN 0.175 nan 8.300 nan 0.000 0.464 183 I N 2.768 123.443 120.570 0.175 0.000 2.460 183 I HA 0.398 4.565 4.170 -0.004 0.000 0.298 183 I C -0.523 175.709 176.117 0.191 0.000 0.989 183 I CA -0.927 60.471 61.300 0.163 0.000 1.173 183 I CB 2.065 40.119 38.000 0.091 0.000 1.338 183 I HN 0.415 nan 8.210 nan 0.000 0.456 184 Q N 5.545 125.461 119.800 0.193 0.000 2.932 184 Q HA 0.618 4.956 4.340 -0.004 0.000 0.248 184 Q C -1.463 174.618 176.000 0.135 0.000 0.982 184 Q CA -0.348 55.555 55.803 0.167 0.000 0.730 184 Q CB 1.324 30.201 28.738 0.232 0.000 1.249 184 Q HN 0.759 nan 8.270 nan 0.000 0.476 185 A N 1.454 124.352 122.820 0.129 0.000 2.288 185 A HA 1.072 5.390 4.320 -0.004 0.000 0.328 185 A C -0.641 176.992 177.584 0.083 0.000 1.123 185 A CA 0.032 52.143 52.037 0.124 0.000 0.861 185 A CB 1.328 20.418 19.000 0.151 0.000 1.272 185 A HN 0.963 nan 8.150 nan 0.000 0.490 186 A N -0.588 122.272 122.820 0.068 0.000 2.493 186 A HA 0.882 5.199 4.320 -0.004 0.000 0.300 186 A C -0.157 177.381 177.584 -0.077 0.000 1.152 186 A CA -0.189 51.855 52.037 0.013 0.000 0.643 186 A CB 0.556 19.603 19.000 0.078 0.000 1.316 186 A HN 1.561 nan 8.150 nan 0.000 0.469 187 R N -1.626 118.749 120.500 -0.208 0.000 4.135 187 R HA 0.087 4.425 4.340 -0.004 0.000 0.262 187 R C 0.854 176.902 176.300 -0.419 0.000 0.241 187 R CA 2.203 58.116 56.100 -0.312 0.000 0.916 187 R CB -2.092 28.023 30.300 -0.308 0.000 1.096 187 R HN 3.130 nan 8.270 nan 0.000 0.513 211 Y N -0.732 119.538 120.300 -0.049 0.000 2.484 211 Y HA 0.380 4.928 4.550 -0.004 0.000 0.246 211 Y C -1.322 174.535 175.900 -0.070 0.000 1.814 211 Y CA -0.863 57.203 58.100 -0.056 0.000 1.030 211 Y CB -0.506 37.923 38.460 -0.050 0.000 3.633 211 Y HN 0.291 nan 8.280 nan 0.000 0.281 212 K N 1.340 121.999 120.400 0.432 0.000 2.386 212 K HA -0.060 4.258 4.320 -0.004 0.000 0.255 212 K C -0.740 175.911 176.600 0.085 0.000 1.134 212 K CA 0.577 56.966 56.287 0.169 0.000 1.203 212 K CB -0.405 32.139 32.500 0.073 0.000 0.768 212 K HN 0.573 nan 8.250 nan 0.000 0.501 213 I N 8.406 128.952 120.570 -0.040 0.000 2.310 213 I HA 0.250 4.418 4.170 -0.004 0.000 0.287 213 I C -2.185 173.840 176.117 -0.153 0.000 1.073 213 I CA -2.505 58.722 61.300 -0.122 0.000 1.216 213 I CB 0.560 38.432 38.000 -0.212 0.000 1.415 213 I HN 0.573 nan 8.210 nan 0.000 0.480 214 P HA -0.064 nan 4.420 nan 0.000 0.275 214 P C -1.073 176.154 177.300 -0.122 0.000 1.239 214 P CA -0.006 63.033 63.100 -0.102 0.000 0.820 214 P CB 0.253 31.897 31.700 -0.094 0.000 0.909 215 V N 1.097 120.971 119.914 -0.067 0.000 2.380 215 V HA 0.162 4.280 4.120 -0.004 0.000 0.268 215 V C -0.085 176.029 176.094 0.034 0.000 1.008 215 V CA -0.402 61.891 62.300 -0.012 0.000 0.823 215 V CB 0.658 32.486 31.823 0.009 0.000 1.053 215 V HN 0.452 nan 8.190 nan 0.000 0.446 216 E N 2.494 122.717 120.200 0.038 0.000 2.227 216 E HA 0.743 5.091 4.350 -0.004 0.000 0.268 216 E C 0.211 177.009 176.600 0.330 0.000 0.990 216 E CA -0.739 55.766 56.400 0.176 0.000 0.856 216 E CB 2.142 31.978 29.700 0.226 0.000 1.159 216 E HN 0.517 nan 8.360 nan 0.000 0.401 217 A N 1.463 124.455 122.820 0.287 0.000 2.462 217 A HA 0.196 4.514 4.320 -0.004 0.000 0.243 217 A C 0.124 177.891 177.584 0.305 0.000 1.076 217 A CA 0.001 52.195 52.037 0.262 0.000 0.773 217 A CB -0.110 19.003 19.000 0.188 0.000 1.010 217 A HN 0.738 nan 8.150 nan 0.000 0.493 218 D N -1.067 119.487 120.400 0.257 0.000 3.068 218 D HA -0.152 4.486 4.640 -0.004 0.000 0.218 218 D C -0.731 175.555 176.300 -0.024 0.000 1.145 218 D CA 1.314 55.407 54.000 0.154 0.000 0.896 218 D CB -1.710 39.157 40.800 0.112 0.000 1.105 218 D HN 0.421 nan 8.370 nan 0.000 0.423 219 F N 0.146 120.138 119.950 0.071 0.000 2.507 219 F HA 0.696 5.221 4.527 -0.003 0.000 0.327 219 F C 0.377 176.163 175.800 -0.025 0.000 1.068 219 F CA -0.830 57.169 58.000 -0.001 0.000 0.965 219 F CB 1.860 40.894 39.000 0.056 0.000 1.192 219 F HN -0.099 nan 8.300 nan 0.000 0.476 220 L N 3.067 124.291 121.223 0.002 0.000 2.493 220 L HA 0.591 4.929 4.340 -0.004 0.000 0.265 220 L C -1.958 174.765 176.870 -0.245 0.000 0.954 220 L CA -0.318 54.511 54.840 -0.019 0.000 0.844 220 L CB 1.257 43.278 42.059 -0.064 0.000 1.302 220 L HN 0.432 nan 8.230 nan 0.000 0.405 221 F N 3.556 123.472 119.950 -0.057 0.000 2.508 221 F HA 0.783 5.308 4.527 -0.003 0.000 0.325 221 F C 0.337 175.973 175.800 -0.273 0.000 1.090 221 F CA -0.620 57.237 58.000 -0.237 0.000 0.945 221 F CB 2.231 41.021 39.000 -0.351 0.000 1.156 221 F HN 0.467 nan 8.300 nan 0.000 0.463 222 A N 3.046 125.746 122.820 -0.201 0.000 2.646 222 A HA 0.594 4.912 4.320 -0.004 0.000 0.312 222 A C -1.704 175.873 177.584 -0.011 0.000 1.245 222 A CA -0.484 51.547 52.037 -0.010 0.000 0.755 222 A CB -0.411 18.617 19.000 0.047 0.000 1.132 222 A HN 0.628 nan 8.150 nan 0.000 0.458 223 Y N 1.137 121.462 120.300 0.042 0.000 2.377 223 Y HA 0.219 4.767 4.550 -0.003 0.000 0.330 223 Y C 1.895 177.515 175.900 -0.467 0.000 1.108 223 Y CA 0.915 58.955 58.100 -0.100 0.000 1.308 223 Y CB 1.589 40.002 38.460 -0.078 0.000 1.216 223 Y HN 0.685 nan 8.280 nan 0.000 0.518 224 S N 1.247 116.639 115.700 -0.512 0.000 2.356 224 S HA -0.184 4.284 4.470 -0.004 0.000 0.223 224 S C 1.790 176.097 174.600 -0.488 0.000 1.032 224 S CA 2.243 59.781 58.200 -1.104 0.000 1.005 224 S CB -0.225 62.712 63.200 -0.439 0.000 0.867 224 S HN 0.966 nan 8.310 nan 0.000 0.449 225 T N -2.658 111.792 114.554 -0.173 0.000 3.311 225 T HA 0.530 4.878 4.350 -0.004 0.000 0.239 225 T C 0.152 174.775 174.700 -0.129 0.000 0.976 225 T CA 0.455 62.507 62.100 -0.080 0.000 1.283 225 T CB 0.388 69.294 68.868 0.064 0.000 1.113 225 T HN 0.501 nan 8.240 nan 0.000 0.392 226 V N 1.961 121.811 119.914 -0.107 0.000 2.460 226 V HA 0.171 4.289 4.120 -0.004 0.000 0.253 226 V C -2.965 173.033 176.094 -0.159 0.000 1.873 226 V CA -1.273 60.889 62.300 -0.230 0.000 0.720 226 V CB 1.051 32.700 31.823 -0.290 0.000 1.278 226 V HN 0.379 nan 8.190 nan 0.000 0.521 227 P HA 0.057 nan 4.420 nan 0.000 0.109 227 P C 0.744 178.016 177.300 -0.048 0.000 0.656 227 P CA 2.329 65.335 63.100 -0.157 0.000 1.148 227 P CB -0.489 31.068 31.700 -0.238 0.000 1.562 228 G N -0.203 108.588 108.800 -0.016 0.000 2.309 228 G HA2 -0.199 3.759 3.960 -0.004 0.000 0.183 228 G HA3 -0.199 3.759 3.960 -0.004 0.000 0.183 228 G C -0.567 174.302 174.900 -0.051 0.000 1.063 228 G CA -0.801 44.276 45.100 -0.039 0.000 0.768 228 G HN 0.411 nan 8.290 nan 0.000 0.490 229 Y N -1.202 118.953 120.300 -0.242 0.000 3.048 229 Y HA 0.785 5.333 4.550 -0.003 0.000 0.305 229 Y C 0.208 175.843 175.900 -0.441 0.000 1.538 229 Y CA -1.358 56.568 58.100 -0.289 0.000 1.082 229 Y CB 1.048 39.465 38.460 -0.071 0.000 1.388 229 Y HN 0.153 nan 8.280 nan 0.000 0.557 230 Y N -0.424 119.957 120.300 0.134 0.000 2.602 230 Y HA 0.644 5.191 4.550 -0.003 0.000 0.330 230 Y C -0.269 175.720 175.900 0.149 0.000 1.114 230 Y CA -1.147 57.012 58.100 0.098 0.000 1.182 230 Y CB 1.939 40.420 38.460 0.036 0.000 1.305 230 Y HN 0.255 nan 8.280 nan 0.000 0.502 231 S N 0.321 116.212 115.700 0.317 0.000 2.563 231 S HA 0.537 5.005 4.470 -0.004 0.000 0.279 231 S C -2.020 172.734 174.600 0.256 0.000 1.155 231 S CA -0.522 57.817 58.200 0.233 0.000 0.928 231 S CB 0.480 63.774 63.200 0.156 0.000 1.107 231 S HN 0.617 nan 8.310 nan 0.000 0.462 232 W N 4.214 125.382 121.300 -0.219 0.000 3.274 232 W HA 0.752 5.411 4.660 -0.002 0.000 0.353 232 W C 0.343 176.343 176.519 -0.865 0.000 1.147 232 W CA -0.359 56.740 57.345 -0.410 0.000 1.054 232 W CB 1.093 30.349 29.460 -0.340 0.000 1.510 232 W HN 0.842 nan 8.180 nan 0.000 0.602 233 R N -0.435 119.444 120.500 -1.036 0.000 2.949 233 R HA 0.576 4.914 4.340 -0.004 0.000 0.092 233 R C -1.351 174.567 176.300 -0.637 0.000 0.509 233 R CA -0.467 55.024 56.100 -1.015 0.000 0.303 233 R CB 0.230 30.137 30.300 -0.655 0.000 0.347 233 R HN 0.229 nan 8.270 nan 0.000 0.316 234 S N 1.387 116.794 115.700 -0.489 0.000 2.619 234 S HA 0.440 4.908 4.470 -0.004 0.000 0.280 234 S C -2.358 172.040 174.600 -0.337 0.000 1.150 234 S CA -1.015 57.014 58.200 -0.285 0.000 0.978 234 S CB 2.360 65.529 63.200 -0.053 0.000 1.041 234 S HN 0.282 nan 8.310 nan 0.000 0.485 235 P HA -0.222 nan 4.420 nan 0.000 0.226 235 P C 1.364 178.566 177.300 -0.164 0.000 1.154 235 P CA 1.827 64.787 63.100 -0.233 0.000 0.918 235 P CB 0.074 31.708 31.700 -0.110 0.000 0.790 236 G N -1.670 107.063 108.800 -0.111 0.000 2.777 236 G HA2 -0.034 3.924 3.960 -0.004 0.000 0.211 236 G HA3 -0.034 3.924 3.960 -0.004 0.000 0.211 236 G C 0.447 175.304 174.900 -0.072 0.000 1.149 236 G CA -0.100 44.955 45.100 -0.074 0.000 0.785 236 G HN 0.339 nan 8.290 nan 0.000 0.536 237 R N -0.585 119.860 120.500 -0.092 0.000 2.854 237 R HA 0.657 4.995 4.340 -0.004 0.000 0.271 237 R C 0.457 176.691 176.300 -0.110 0.000 0.996 237 R CA -0.580 55.481 56.100 -0.066 0.000 0.961 237 R CB 0.814 31.108 30.300 -0.010 0.000 1.182 237 R HN -0.018 nan 8.270 nan 0.000 0.479 238 G N 0.541 109.300 108.800 -0.069 0.000 2.590 238 G HA2 0.076 4.034 3.960 -0.004 0.000 0.276 238 G HA3 0.076 4.034 3.960 -0.004 0.000 0.276 238 G C -0.111 174.731 174.900 -0.098 0.000 1.337 238 G CA -0.410 44.643 45.100 -0.078 0.000 1.030 238 G HN 0.706 nan 8.290 nan 0.000 0.534 239 S N -1.017 114.647 115.700 -0.061 0.000 2.563 239 S HA -0.038 4.430 4.470 -0.004 0.000 0.284 239 S C 1.039 175.706 174.600 0.112 0.000 1.331 239 S CA -0.320 57.858 58.200 -0.036 0.000 1.047 239 S CB 0.594 63.849 63.200 0.091 0.000 0.859 239 S HN 0.538 nan 8.310 nan 0.000 0.514 240 W N 1.467 122.777 121.300 0.018 0.000 2.338 240 W HA -0.115 4.543 4.660 -0.004 0.000 0.304 240 W C 2.000 178.587 176.519 0.113 0.000 1.212 240 W CA 0.317 57.630 57.345 -0.054 0.000 1.264 240 W CB -1.468 27.851 29.460 -0.235 0.000 1.142 240 W HN 0.891 nan 8.180 nan 0.000 0.512 241 F N 1.032 121.152 119.950 0.283 0.000 2.011 241 F HA -0.305 4.220 4.527 -0.003 0.000 0.296 241 F C 2.313 178.218 175.800 0.176 0.000 1.144 241 F CA 2.370 60.500 58.000 0.217 0.000 1.185 241 F CB -1.106 38.007 39.000 0.188 0.000 0.961 241 F HN -0.313 nan 8.300 nan 0.000 0.485 242 V N 0.566 120.511 119.914 0.052 0.000 2.252 242 V HA -0.409 3.709 4.120 -0.004 0.000 0.249 242 V C 2.480 178.541 176.094 -0.056 0.000 1.056 242 V CA 2.458 64.700 62.300 -0.097 0.000 1.022 242 V CB -1.075 30.765 31.823 0.028 0.000 0.641 242 V HN 0.540 nan 8.190 nan 0.000 0.445 243 Q N -0.449 119.380 119.800 0.048 0.000 2.096 243 Q HA -0.231 4.107 4.340 -0.004 0.000 0.204 243 Q C 2.229 178.267 176.000 0.063 0.000 0.982 243 Q CA 2.083 57.929 55.803 0.072 0.000 0.850 243 Q CB -0.326 28.496 28.738 0.140 0.000 0.901 243 Q HN 0.674 nan 8.270 nan 0.000 0.422 244 A N 0.318 123.187 122.820 0.081 0.000 1.898 244 A HA -0.168 4.150 4.320 -0.004 0.000 0.216 244 A C 1.943 179.527 177.584 -0.001 0.000 1.181 244 A CA 1.300 53.383 52.037 0.076 0.000 0.620 244 A CB -0.734 18.348 19.000 0.137 0.000 0.819 244 A HN 0.479 nan 8.150 nan 0.000 0.442 245 L N -0.161 120.992 121.223 -0.116 0.000 2.046 245 L HA -0.147 4.191 4.340 -0.004 0.000 0.208 245 L C 2.469 179.302 176.870 -0.062 0.000 1.077 245 L CA 2.084 56.847 54.840 -0.129 0.000 0.747 245 L CB -0.987 40.891 42.059 -0.301 0.000 0.896 245 L HN 0.475 nan 8.230 nan 0.000 0.432 246 C N -1.556 117.711 119.300 -0.055 0.000 2.453 246 C HA -0.118 4.340 4.460 -0.004 0.000 0.277 246 C C 3.168 178.146 174.990 -0.019 0.000 1.262 246 C CA 1.118 60.116 59.018 -0.035 0.000 1.718 246 C CB -0.966 26.765 27.740 -0.016 0.000 2.031 246 C HN 0.723 nan 8.230 nan 0.000 0.480 247 S N 0.726 116.429 115.700 0.006 0.000 2.359 247 S HA -0.122 4.346 4.470 -0.004 0.000 0.224 247 S C 1.771 176.388 174.600 0.029 0.000 1.035 247 S CA 1.539 59.751 58.200 0.020 0.000 1.018 247 S CB -0.269 62.957 63.200 0.044 0.000 0.876 247 S HN 0.433 nan 8.310 nan 0.000 0.448 248 I N 1.497 122.095 120.570 0.047 0.000 2.179 248 I HA -0.122 4.046 4.170 -0.004 0.000 0.242 248 I C 2.397 178.561 176.117 0.078 0.000 1.088 248 I CA 1.182 62.538 61.300 0.093 0.000 1.357 248 I CB -1.527 36.530 38.000 0.095 0.000 1.051 248 I HN 0.348 nan 8.210 nan 0.000 0.409 249 L N 0.333 121.567 121.223 0.018 0.000 2.046 249 L HA -0.183 4.155 4.340 -0.004 0.000 0.208 249 L C 1.715 178.552 176.870 -0.056 0.000 1.077 249 L CA 1.117 55.938 54.840 -0.032 0.000 0.747 249 L CB -0.410 41.555 42.059 -0.157 0.000 0.896 249 L HN 0.169 nan 8.230 nan 0.000 0.432 250 E N -0.264 119.900 120.200 -0.060 0.000 2.379 250 E HA -0.093 4.255 4.350 -0.004 0.000 0.209 250 E C 0.757 177.316 176.600 -0.067 0.000 1.284 250 E CA 0.269 56.629 56.400 -0.066 0.000 1.333 250 E CB 0.082 29.752 29.700 -0.051 0.000 1.307 250 E HN 0.260 nan 8.360 nan 0.000 0.441 251 E N -1.632 118.521 120.200 -0.079 0.000 2.314 251 E HA 0.058 4.406 4.350 -0.004 0.000 0.216 251 E C 0.530 176.908 176.600 -0.369 0.000 1.048 251 E CA 0.153 56.435 56.400 -0.197 0.000 1.575 251 E CB 0.257 29.852 29.700 -0.175 0.000 3.354 251 E HN 0.316 nan 8.360 nan 0.000 1.075 252 H N -0.744 118.343 119.070 0.028 0.000 3.233 252 H HA 0.264 4.818 4.556 -0.004 0.000 0.263 252 H C 1.584 176.961 175.328 0.083 0.000 1.168 252 H CA 0.704 56.783 56.048 0.052 0.000 1.159 252 H CB 0.980 30.773 29.762 0.053 0.000 1.593 252 H HN 0.160 nan 8.280 nan 0.000 0.580 253 G N 1.426 110.313 108.800 0.145 0.000 2.562 253 G HA2 -0.287 3.671 3.960 -0.004 0.000 0.223 253 G HA3 -0.287 3.671 3.960 -0.004 0.000 0.223 253 G C 1.523 176.579 174.900 0.259 0.000 1.102 253 G CA 0.817 46.022 45.100 0.175 0.000 0.742 253 G HN 0.275 nan 8.290 nan 0.000 0.587 254 K N 0.108 120.610 120.400 0.169 0.000 2.358 254 K HA 0.122 4.440 4.320 -0.004 0.000 0.200 254 K C 0.945 177.651 176.600 0.177 0.000 1.030 254 K CA 0.637 57.026 56.287 0.170 0.000 1.097 254 K CB 0.551 33.102 32.500 0.085 0.000 0.862 254 K HN 0.481 nan 8.250 nan 0.000 0.534 255 D N -0.358 120.169 120.400 0.212 0.000 2.502 255 D HA 0.038 4.676 4.640 -0.004 0.000 0.232 255 D C 0.382 176.861 176.300 0.299 0.000 1.137 255 D CA -0.097 54.033 54.000 0.217 0.000 0.827 255 D CB 0.617 41.526 40.800 0.181 0.000 1.141 255 D HN 0.020 nan 8.370 nan 0.000 0.517 256 L N 1.344 122.730 121.223 0.271 0.000 2.331 256 L HA 0.308 4.645 4.340 -0.004 0.000 0.275 256 L C 0.470 177.308 176.870 -0.054 0.000 1.022 256 L CA -0.873 54.066 54.840 0.165 0.000 0.812 256 L CB 2.456 44.555 42.059 0.067 0.000 1.257 256 L HN -0.099 nan 8.230 nan 0.000 0.435 257 E N 1.300 121.294 120.200 -0.343 0.000 2.383 257 E HA -0.018 4.330 4.350 -0.004 0.000 0.264 257 E C 0.809 177.177 176.600 -0.386 0.000 1.050 257 E CA -0.210 55.681 56.400 -0.848 0.000 0.896 257 E CB 1.256 30.530 29.700 -0.711 0.000 0.982 257 E HN 0.491 nan 8.360 nan 0.000 0.424 258 I N 4.447 124.779 120.570 -0.397 0.000 2.143 258 I HA -0.364 3.804 4.170 -0.004 0.000 0.245 258 I C 1.948 178.034 176.117 -0.051 0.000 1.068 258 I CA 1.699 62.901 61.300 -0.164 0.000 1.326 258 I CB -0.208 37.705 38.000 -0.145 0.000 1.028 258 I HN 0.600 nan 8.210 nan 0.000 0.412 259 M N -0.567 118.990 119.600 -0.072 0.000 2.159 259 M HA -0.227 4.251 4.480 -0.004 0.000 0.263 259 M C 2.211 178.507 176.300 -0.006 0.000 1.063 259 M CA 1.614 56.904 55.300 -0.017 0.000 1.110 259 M CB -1.384 31.204 32.600 -0.020 0.000 1.374 259 M HN 0.417 nan 8.290 nan 0.000 0.411 260 Q N -0.065 119.712 119.800 -0.038 0.000 2.020 260 Q HA -0.142 4.196 4.340 -0.004 0.000 0.202 260 Q C 2.126 178.129 176.000 0.004 0.000 0.982 260 Q CA 1.211 57.000 55.803 -0.024 0.000 0.838 260 Q CB -0.137 28.573 28.738 -0.046 0.000 0.899 260 Q HN 0.423 nan 8.270 nan 0.000 0.423 261 I N 1.105 121.687 120.570 0.019 0.000 2.087 261 I HA -0.327 3.841 4.170 -0.004 0.000 0.240 261 I C 2.438 178.610 176.117 0.091 0.000 1.054 261 I CA 1.676 63.017 61.300 0.068 0.000 1.311 261 I CB -1.313 36.757 38.000 0.117 0.000 1.024 261 I HN 0.287 nan 8.210 nan 0.000 0.402 262 L N 0.180 121.469 121.223 0.110 0.000 2.079 262 L HA -0.207 4.131 4.340 -0.004 0.000 0.210 262 L C 2.658 179.604 176.870 0.127 0.000 1.081 262 L CA 1.552 56.479 54.840 0.145 0.000 0.752 262 L CB -1.023 41.127 42.059 0.151 0.000 0.896 262 L HN 0.320 nan 8.230 nan 0.000 0.433 263 T N -0.649 113.955 114.554 0.083 0.000 2.708 263 T HA -0.166 4.182 4.350 -0.004 0.000 0.266 263 T C 2.008 176.751 174.700 0.072 0.000 1.037 263 T CA 1.154 63.296 62.100 0.070 0.000 1.146 263 T CB -0.171 68.721 68.868 0.040 0.000 0.865 263 T HN 0.307 nan 8.240 nan 0.000 0.435 264 R N 0.455 120.989 120.500 0.058 0.000 2.127 264 R HA -0.042 4.296 4.340 -0.004 0.000 0.238 264 R C 2.452 178.804 176.300 0.086 0.000 1.134 264 R CA 0.909 57.041 56.100 0.054 0.000 0.975 264 R CB -0.713 29.606 30.300 0.032 0.000 0.865 264 R HN 0.267 nan 8.270 nan 0.000 0.447 265 V N 1.689 121.672 119.914 0.114 0.000 2.358 265 V HA -0.229 3.889 4.120 -0.004 0.000 0.246 265 V C 1.800 178.012 176.094 0.196 0.000 1.047 265 V CA 1.655 64.047 62.300 0.154 0.000 1.035 265 V CB -0.529 31.394 31.823 0.166 0.000 0.658 265 V HN 0.309 nan 8.190 nan 0.000 0.452 266 N N 0.402 119.211 118.700 0.182 0.000 2.094 266 N HA -0.210 4.528 4.740 -0.004 0.000 0.191 266 N C 1.670 177.257 175.510 0.129 0.000 1.023 266 N CA 1.971 55.119 53.050 0.164 0.000 0.857 266 N CB -0.465 38.095 38.487 0.122 0.000 1.013 266 N HN 0.585 nan 8.380 nan 0.000 0.426 267 D N 0.064 120.523 120.400 0.098 0.000 2.149 267 D HA -0.059 4.579 4.640 -0.004 0.000 0.201 267 D C 1.997 178.339 176.300 0.070 0.000 0.972 267 D CA 0.720 54.762 54.000 0.070 0.000 0.835 267 D CB 0.094 40.921 40.800 0.045 0.000 0.966 267 D HN -0.028 nan 8.370 nan 0.000 0.476 268 R N 0.010 120.564 120.500 0.089 0.000 2.083 268 R HA -0.083 4.254 4.340 -0.004 0.000 0.237 268 R C 2.400 178.793 176.300 0.155 0.000 1.137 268 R CA 1.436 57.586 56.100 0.083 0.000 0.951 268 R CB -0.977 29.395 30.300 0.119 0.000 0.851 268 R HN 0.263 nan 8.270 nan 0.000 0.434 269 V N -0.278 119.785 119.914 0.249 0.000 2.809 269 V HA 0.009 4.127 4.120 -0.004 0.000 0.256 269 V C 1.804 178.034 176.094 0.227 0.000 1.080 269 V CA 1.690 64.183 62.300 0.322 0.000 1.102 269 V CB -0.370 31.676 31.823 0.372 0.000 0.705 269 V HN 0.351 nan 8.190 nan 0.000 0.475 270 A N 1.219 124.134 122.820 0.159 0.000 1.835 270 A HA -0.208 4.110 4.320 -0.004 0.000 0.215 270 A C 2.307 179.958 177.584 0.112 0.000 1.199 270 A CA 2.077 54.197 52.037 0.139 0.000 0.615 270 A CB -0.777 18.279 19.000 0.094 0.000 0.838 270 A HN 0.574 nan 8.150 nan 0.000 0.444 271 R N -1.030 119.479 120.500 0.016 0.000 2.153 271 R HA -0.193 4.145 4.340 -0.004 0.000 0.252 271 R C 1.975 178.193 176.300 -0.136 0.000 1.158 271 R CA 1.609 57.665 56.100 -0.073 0.000 0.975 271 R CB -0.658 29.551 30.300 -0.151 0.000 0.871 271 R HN 0.663 nan 8.270 nan 0.000 0.450 272 H N -1.476 117.459 119.070 -0.225 0.000 2.543 272 H HA -0.021 4.533 4.556 -0.004 0.000 0.286 272 H C 0.237 175.410 175.328 -0.259 0.000 1.037 272 H CA 0.739 56.472 56.048 -0.525 0.000 1.250 272 H CB -0.009 28.934 29.762 -1.366 0.000 1.373 272 H HN 0.057 nan 8.280 nan 0.000 0.580 273 F N 0.068 120.003 119.950 -0.025 0.000 2.509 273 F HA 0.257 4.781 4.527 -0.004 0.000 0.334 273 F C 0.302 176.170 175.800 0.114 0.000 1.060 273 F CA -0.675 57.390 58.000 0.109 0.000 0.997 273 F CB 1.362 40.476 39.000 0.191 0.000 1.271 273 F HN -0.048 nan 8.300 nan 0.000 0.488 274 E N 1.277 121.195 120.200 -0.470 0.000 2.432 274 E HA -0.124 4.224 4.350 -0.004 0.000 0.212 274 E C -0.733 175.738 176.600 -0.216 0.000 1.268 274 E CA 0.115 56.392 56.400 -0.205 0.000 0.692 274 E CB -0.888 28.888 29.700 0.126 0.000 1.169 274 E HN 0.623 nan 8.360 nan 0.000 0.411 275 S N 0.623 116.077 115.700 -0.410 0.000 2.612 275 S HA 0.196 4.664 4.470 -0.004 0.000 0.253 275 S C 0.410 174.965 174.600 -0.075 0.000 1.346 275 S CA -0.371 57.701 58.200 -0.213 0.000 0.976 275 S CB 0.788 63.786 63.200 -0.337 0.000 0.949 275 S HN 0.366 nan 8.310 nan 0.000 0.584 276 Q N 0.022 119.718 119.800 -0.173 0.000 2.316 276 Q HA 0.680 5.018 4.340 -0.004 0.000 0.264 276 Q C -0.341 175.483 176.000 -0.294 0.000 0.987 276 Q CA -0.502 55.209 55.803 -0.153 0.000 0.852 276 Q CB 1.945 30.635 28.738 -0.080 0.000 1.287 276 Q HN 0.691 nan 8.270 nan 0.000 0.448 277 S N 0.935 116.466 115.700 -0.282 0.000 2.998 277 S HA 0.447 4.915 4.470 -0.004 0.000 0.321 277 S C -1.186 173.340 174.600 -0.123 0.000 1.171 277 S CA -0.412 57.621 58.200 -0.279 0.000 0.882 277 S CB 1.403 64.345 63.200 -0.429 0.000 1.301 277 S HN 0.643 nan 8.310 nan 0.000 0.629 278 D N 0.474 120.824 120.400 -0.082 0.000 2.640 278 D HA 0.273 4.910 4.640 -0.004 0.000 0.282 278 D C -1.481 174.804 176.300 -0.025 0.000 1.558 278 D CA -0.006 53.965 54.000 -0.048 0.000 0.820 278 D CB 0.495 41.271 40.800 -0.039 0.000 1.243 278 D HN 0.356 nan 8.370 nan 0.000 0.456 279 D N 0.866 121.268 120.400 0.003 0.000 2.683 279 D HA 0.197 4.835 4.640 -0.004 0.000 0.309 279 D C -1.782 174.524 176.300 0.010 0.000 1.238 279 D CA -1.522 52.531 54.000 0.088 0.000 0.936 279 D CB 1.580 42.526 40.800 0.243 0.000 1.001 279 D HN -0.039 nan 8.370 nan 0.000 0.505 280 P HA -0.126 nan 4.420 nan 0.000 0.227 280 P C 0.293 177.403 177.300 -0.318 0.000 1.145 280 P CA 1.001 63.934 63.100 -0.279 0.000 0.769 280 P CB 0.089 31.543 31.700 -0.411 0.000 0.769 281 H N -2.774 116.310 119.070 0.022 0.000 2.539 281 H HA 0.339 4.894 4.556 -0.002 0.000 0.293 281 H C 0.154 175.333 175.328 -0.248 0.000 1.156 281 H CA -0.156 55.823 56.048 -0.116 0.000 1.012 281 H CB -0.190 29.484 29.762 -0.147 0.000 1.600 281 H HN 0.154 nan 8.280 nan 0.000 0.538 282 F N -1.227 118.743 119.950 0.032 0.000 2.114 282 F HA -0.052 4.473 4.527 -0.003 0.000 0.395 282 F C 0.755 176.547 175.800 -0.012 0.000 0.875 282 F CA -0.426 57.577 58.000 0.004 0.000 0.973 282 F CB 0.162 39.160 39.000 -0.003 0.000 1.227 282 F HN 0.197 nan 8.300 nan 0.000 0.558 283 H N 2.742 121.858 119.070 0.077 0.000 3.232 283 H HA 0.270 4.824 4.556 -0.004 0.000 0.254 283 H C 0.734 176.037 175.328 -0.042 0.000 1.213 283 H CA 0.705 56.734 56.048 -0.032 0.000 1.503 283 H CB 0.244 29.971 29.762 -0.058 0.000 1.563 283 H HN 0.197 nan 8.280 nan 0.000 0.490 284 E N 4.060 124.145 120.200 -0.192 0.000 2.290 284 E HA -0.002 4.346 4.350 -0.004 0.000 0.195 284 E C 0.052 176.516 176.600 -0.226 0.000 0.938 284 E CA -0.038 56.215 56.400 -0.245 0.000 1.018 284 E CB -0.096 29.514 29.700 -0.149 0.000 1.042 284 E HN 0.708 nan 8.360 nan 0.000 0.483 285 K N 2.824 123.000 120.400 -0.373 0.000 2.396 285 K HA -0.181 4.137 4.320 -0.004 0.000 0.248 285 K C -0.064 176.660 176.600 0.207 0.000 1.076 285 K CA 0.972 56.980 56.287 -0.466 0.000 1.162 285 K CB -0.217 31.736 32.500 -0.912 0.000 0.743 285 K HN -0.024 nan 8.250 nan 0.000 0.490 286 K N 1.873 122.426 120.400 0.254 0.000 2.208 286 K HA 0.422 4.740 4.320 -0.004 0.000 0.241 286 K C -0.934 175.497 176.600 -0.281 0.000 1.087 286 K CA -1.037 55.212 56.287 -0.063 0.000 0.883 286 K CB 1.797 34.416 32.500 0.198 0.000 1.360 286 K HN 0.650 nan 8.250 nan 0.000 0.496 287 Q N 1.120 120.519 119.800 -0.669 0.000 2.518 287 Q HA 0.369 4.706 4.340 -0.004 0.000 0.254 287 Q C -2.193 173.670 176.000 -0.228 0.000 0.962 287 Q CA -0.525 55.078 55.803 -0.332 0.000 0.982 287 Q CB 1.817 30.436 28.738 -0.199 0.000 1.516 287 Q HN 0.499 nan 8.270 nan 0.000 0.426 288 I N 4.800 125.270 120.570 -0.166 0.000 2.563 288 I HA 0.499 4.667 4.170 -0.004 0.000 0.285 288 I C -2.840 173.233 176.117 -0.074 0.000 1.123 288 I CA -1.928 59.325 61.300 -0.078 0.000 1.059 288 I CB 1.908 39.857 38.000 -0.085 0.000 1.229 288 I HN 0.396 nan 8.210 nan 0.000 0.442 289 P HA 0.304 nan 4.420 nan 0.000 0.271 289 P C -1.136 176.174 177.300 0.016 0.000 1.233 289 P CA -0.246 62.830 63.100 -0.040 0.000 0.789 289 P CB 0.424 32.178 31.700 0.090 0.000 0.951 290 C N 0.011 119.340 119.300 0.048 0.000 2.888 290 C HA 0.704 5.162 4.460 -0.004 0.000 0.308 290 C C -1.069 174.027 174.990 0.176 0.000 1.213 290 C CA -0.706 58.365 59.018 0.087 0.000 1.461 290 C CB 0.874 28.628 27.740 0.022 0.000 1.934 290 C HN 0.308 nan 8.230 nan 0.000 0.474 291 V N 4.274 124.278 119.914 0.149 0.000 2.350 291 V HA 0.470 4.588 4.120 -0.004 0.000 0.285 291 V C -0.015 176.176 176.094 0.161 0.000 1.014 291 V CA -0.303 62.092 62.300 0.159 0.000 0.831 291 V CB 1.271 33.167 31.823 0.121 0.000 1.000 291 V HN 0.841 nan 8.190 nan 0.000 0.433 292 V N 4.104 124.154 119.914 0.227 0.000 2.383 292 V HA 0.484 4.601 4.120 -0.004 0.000 0.275 292 V C 0.372 176.609 176.094 0.237 0.000 1.036 292 V CA 0.090 62.520 62.300 0.216 0.000 0.889 292 V CB 1.629 33.592 31.823 0.234 0.000 0.985 292 V HN 0.848 nan 8.190 nan 0.000 0.459 293 S N 4.558 120.362 115.700 0.173 0.000 2.502 293 S HA 0.705 5.173 4.470 -0.004 0.000 0.304 293 S C -0.100 174.600 174.600 0.167 0.000 1.097 293 S CA -0.604 57.694 58.200 0.164 0.000 1.045 293 S CB 1.235 64.502 63.200 0.113 0.000 1.019 293 S HN 0.660 nan 8.310 nan 0.000 0.481 294 M N 4.493 124.214 119.600 0.202 0.000 2.504 294 M HA 0.415 4.893 4.480 -0.004 0.000 0.370 294 M C -0.613 175.811 176.300 0.206 0.000 1.110 294 M CA 0.072 55.493 55.300 0.202 0.000 0.938 294 M CB 0.520 33.274 32.600 0.256 0.000 1.460 294 M HN 0.463 nan 8.290 nan 0.000 0.535 295 L N 0.364 121.704 121.223 0.195 0.000 2.461 295 L HA 0.170 4.508 4.340 -0.004 0.000 0.272 295 L C 1.222 178.217 176.870 0.208 0.000 1.197 295 L CA 0.325 55.322 54.840 0.262 0.000 0.836 295 L CB 0.548 42.766 42.059 0.264 0.000 1.105 295 L HN 0.421 nan 8.230 nan 0.000 0.477 296 T N -2.556 112.120 114.554 0.204 0.000 3.044 296 T HA 0.261 4.609 4.350 -0.004 0.000 0.260 296 T C 0.388 175.000 174.700 -0.147 0.000 1.019 296 T CA -0.296 61.822 62.100 0.030 0.000 0.921 296 T CB 0.373 69.264 68.868 0.038 0.000 1.053 296 T HN 0.368 nan 8.240 nan 0.000 0.533 297 K N 1.014 121.215 120.400 -0.331 0.000 2.522 297 K HA 0.469 4.787 4.320 -0.004 0.000 0.275 297 K C -0.935 175.590 176.600 -0.124 0.000 1.006 297 K CA -0.591 55.450 56.287 -0.411 0.000 0.890 297 K CB 1.887 33.802 32.500 -0.976 0.000 1.475 297 K HN 0.229 nan 8.250 nan 0.000 0.441 298 E N 0.705 120.899 120.200 -0.010 0.000 2.373 298 E HA 0.280 4.628 4.350 -0.004 0.000 0.263 298 E C -0.594 176.079 176.600 0.121 0.000 1.073 298 E CA -0.678 55.747 56.400 0.042 0.000 0.894 298 E CB 0.736 30.485 29.700 0.082 0.000 1.008 298 E HN 0.135 nan 8.360 nan 0.000 0.420 299 L N 2.933 124.106 121.223 -0.085 0.000 2.362 299 L HA 0.417 4.755 4.340 -0.004 0.000 0.275 299 L C -1.836 174.697 176.870 -0.561 0.000 0.998 299 L CA -0.449 54.306 54.840 -0.141 0.000 0.820 299 L CB 0.715 42.664 42.059 -0.183 0.000 1.270 299 L HN 0.433 nan 8.230 nan 0.000 0.415 300 Y N 4.159 124.295 120.300 -0.275 0.000 2.492 300 Y HA 0.401 4.949 4.550 -0.003 0.000 0.346 300 Y C -0.122 175.567 175.900 -0.351 0.000 0.997 300 Y CA -0.424 57.484 58.100 -0.319 0.000 1.025 300 Y CB 1.733 40.133 38.460 -0.100 0.000 1.263 300 Y HN 0.489 nan 8.280 nan 0.000 0.454 301 F N -0.401 119.640 119.950 0.152 0.000 2.765 301 F HA 0.129 4.654 4.527 -0.004 0.000 0.302 301 F C 1.051 176.859 175.800 0.013 0.000 1.111 301 F CA -0.347 57.664 58.000 0.019 0.000 1.359 301 F CB -0.195 38.774 39.000 -0.051 0.000 1.097 301 F HN 0.303 nan 8.300 nan 0.000 0.577 302 S N -1.233 114.580 115.700 0.189 0.000 2.758 302 S HA 0.712 5.180 4.470 -0.004 0.000 0.292 302 S C -0.393 174.240 174.600 0.054 0.000 1.131 302 S CA -0.638 57.621 58.200 0.098 0.000 0.997 302 S CB 2.046 65.288 63.200 0.070 0.000 1.111 302 S HN 0.135 nan 8.310 nan 0.000 0.552 303 Q N 0.000 119.811 119.800 0.019 0.000 2.315 303 Q HA 0.000 4.338 4.340 -0.004 0.000 0.214 303 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 303 Q CB 0.000 28.728 28.738 -0.016 0.000 1.108 303 Q HN 0.000 nan 8.270 nan 0.000 0.481