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 1r43_1_A DATA FIRST_RESID 18 DATA SEQUENCE GTLNLPAAAP LSIASGRLNQ TILETGSQFG GVARWGQESH EFGXRRLAGT DATA SEQUENCE ALDGAXRDWF TNECESLGCK VKVDKIGNXF AVYPGKNGGK PTATGSHLDT DATA SEQUENCE QPEAGKYDGI LGVLAGLEVL RTFKDNNYVP NYDVCVVVWF NEEGARFARS DATA SEQUENCE CTGSSVWSHD LSLEEAYGLX SVGEDKPESV YDSLKNIGYI GDTPASYKEN DATA SEQUENCE EIDAHFELHI EQGPILEDEN KAIGIVTGVQ AYNWQKVTVH GVGAHAGTTP DATA SEQUENCE WRLRKDALLX SSKXIVAASE IAQRHNGLFT CGIIDAKPYS VNIIPGEVSF DATA SEQUENCE TLDFRHPSDD VLATXLKEAA AEFDRLIKIN DGGALSYESE TLQVSPAVNF DATA SEQUENCE HEVCIECVSR SAFAQFKKDQ VRQIWSGAGH DSCQTAPHVP TSXIFIPSKD DATA SEQUENCE GLSHNYYEYS SPEEIENGFK VLLQAIINYD NYRVIRGH 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 18 G HA2 0.000 nan 3.960 nan 0.000 0.244 18 G HA3 0.000 3.949 3.960 -0.019 0.000 0.244 18 G C 0.000 174.942 174.900 0.069 0.000 0.946 18 G CA 0.000 45.115 45.100 0.026 0.000 0.502 19 T N -0.499 114.090 114.554 0.060 0.000 2.374 19 T HA -0.342 3.997 4.350 -0.019 0.000 0.217 19 T C 1.508 176.247 174.700 0.064 0.000 1.488 19 T CA 2.302 64.436 62.100 0.056 0.000 1.061 19 T CB -1.069 67.831 68.868 0.052 0.000 0.819 19 T HN 1.065 nan 8.240 nan 0.000 0.445 20 L N 3.062 124.332 121.223 0.079 0.000 2.654 20 L HA 0.128 4.457 4.340 -0.019 0.000 0.271 20 L C 0.651 177.572 176.870 0.085 0.000 1.169 20 L CA 0.202 55.088 54.840 0.077 0.000 0.947 20 L CB -0.315 41.794 42.059 0.083 0.000 1.232 20 L HN 0.664 nan 8.230 nan 0.000 0.486 21 N N 4.956 123.696 118.700 0.065 0.000 2.417 21 N HA 0.118 4.846 4.740 -0.019 0.000 0.272 21 N C -0.496 175.057 175.510 0.072 0.000 1.304 21 N CA -0.616 52.472 53.050 0.063 0.000 0.906 21 N CB 0.328 38.843 38.487 0.046 0.000 1.135 21 N HN 0.439 nan 8.380 nan 0.000 0.483 22 L N 1.846 123.121 121.223 0.086 0.000 2.492 22 L HA 0.181 4.510 4.340 -0.019 0.000 0.280 22 L C -1.503 175.411 176.870 0.072 0.000 1.240 22 L CA -1.700 53.196 54.840 0.093 0.000 0.831 22 L CB -0.453 41.669 42.059 0.106 0.000 1.100 22 L HN 0.441 nan 8.230 nan 0.000 0.505 23 P HA 0.085 nan 4.420 nan 0.000 0.269 23 P C -0.604 176.725 177.300 0.049 0.000 1.217 23 P CA -0.353 62.783 63.100 0.059 0.000 0.783 23 P CB 0.413 32.155 31.700 0.071 0.000 0.898 24 A N 1.764 124.606 122.820 0.036 0.000 2.507 24 A HA 0.381 4.690 4.320 -0.019 0.000 0.235 24 A C 0.549 178.140 177.584 0.013 0.000 1.070 24 A CA 0.137 52.188 52.037 0.023 0.000 0.768 24 A CB -0.701 18.308 19.000 0.015 0.000 1.011 24 A HN 0.634 nan 8.150 nan 0.000 0.502 25 A N 1.364 124.183 122.820 -0.003 0.000 2.532 25 A HA 0.417 4.726 4.320 -0.019 0.000 0.269 25 A C 0.926 178.485 177.584 -0.042 0.000 1.079 25 A CA 0.491 52.511 52.037 -0.028 0.000 0.800 25 A CB -1.032 17.943 19.000 -0.043 0.000 1.000 25 A HN 2.130 nan 8.150 nan 0.000 0.522 26 A N 6.016 128.800 122.820 -0.059 0.000 2.545 26 A HA 0.499 4.808 4.320 -0.019 0.000 0.297 26 A C -2.116 175.389 177.584 -0.133 0.000 1.340 26 A CA -1.134 50.846 52.037 -0.095 0.000 1.016 26 A CB -0.395 18.504 19.000 -0.167 0.000 1.122 26 A HN 0.611 nan 8.150 nan 0.000 0.537 27 P HA 0.264 nan 4.420 nan 0.000 0.251 27 P C -0.456 176.795 177.300 -0.082 0.000 1.718 27 P CA -0.021 63.023 63.100 -0.093 0.000 1.119 27 P CB 0.274 31.933 31.700 -0.068 0.000 1.762 28 L N 2.125 123.285 121.223 -0.105 0.000 2.416 28 L HA 0.148 4.477 4.340 -0.019 0.000 0.272 28 L C 0.945 177.799 176.870 -0.026 0.000 1.161 28 L CA -0.306 54.496 54.840 -0.062 0.000 0.845 28 L CB 0.334 42.352 42.059 -0.069 0.000 1.119 28 L HN 0.319 nan 8.230 nan 0.000 0.464 29 S N 3.528 119.231 115.700 0.004 0.000 2.506 29 S HA 0.260 4.719 4.470 -0.019 0.000 0.291 29 S C -0.264 174.361 174.600 0.041 0.000 1.230 29 S CA -0.525 57.686 58.200 0.018 0.000 1.107 29 S CB -0.161 63.052 63.200 0.023 0.000 0.942 29 S HN 0.351 nan 8.310 nan 0.000 0.502 30 I N 2.606 123.208 120.570 0.052 0.000 2.365 30 I HA 0.330 4.489 4.170 -0.019 0.000 0.291 30 I C 0.729 176.891 176.117 0.075 0.000 1.004 30 I CA -0.256 61.110 61.300 0.110 0.000 1.311 30 I CB 1.129 39.223 38.000 0.157 0.000 1.401 30 I HN 0.812 nan 8.210 nan 0.000 0.491 31 A N 5.726 128.583 122.820 0.060 0.000 2.899 31 A HA 0.176 4.484 4.320 -0.019 0.000 0.287 31 A C 0.621 178.217 177.584 0.021 0.000 1.715 31 A CA -0.017 52.036 52.037 0.027 0.000 1.393 31 A CB -0.558 18.445 19.000 0.006 0.000 1.070 31 A HN 0.696 nan 8.150 nan 0.000 0.587 32 S N 1.650 117.370 115.700 0.032 0.000 2.571 32 S HA 0.303 4.762 4.470 -0.019 0.000 0.298 32 S C 1.690 176.298 174.600 0.013 0.000 1.280 32 S CA 1.385 59.605 58.200 0.032 0.000 1.052 32 S CB -0.029 63.188 63.200 0.028 0.000 0.799 32 S HN 2.269 nan 8.310 nan 0.000 0.501 33 G N 3.876 112.683 108.800 0.012 0.000 2.189 33 G HA2 -0.361 3.588 3.960 -0.019 0.000 0.267 33 G HA3 -0.361 3.588 3.960 -0.019 0.000 0.267 33 G C 0.722 175.612 174.900 -0.016 0.000 0.975 33 G CA 1.065 46.165 45.100 0.000 0.000 0.644 33 G HN 0.994 nan 8.290 nan 0.000 0.537 34 R N -0.276 120.201 120.500 -0.038 0.000 2.290 34 R HA 0.534 4.862 4.340 -0.019 0.000 0.197 34 R C 2.159 178.409 176.300 -0.083 0.000 0.913 34 R CA 1.114 57.187 56.100 -0.045 0.000 1.040 34 R CB -0.239 30.040 30.300 -0.034 0.000 0.992 34 R HN 0.593 nan 8.270 nan 0.000 0.500 35 L N 0.922 122.054 121.223 -0.153 0.000 2.095 35 L HA 0.129 4.458 4.340 -0.019 0.000 0.204 35 L C 1.830 178.656 176.870 -0.074 0.000 1.080 35 L CA 1.962 56.696 54.840 -0.177 0.000 0.759 35 L CB -0.723 41.127 42.059 -0.349 0.000 0.914 35 L HN 0.367 nan 8.230 nan 0.000 0.439 36 N N -0.823 117.851 118.700 -0.044 0.000 2.084 36 N HA -0.295 4.434 4.740 -0.019 0.000 0.190 36 N C 1.984 177.501 175.510 0.012 0.000 1.030 36 N CA 1.531 54.582 53.050 0.001 0.000 0.849 36 N CB -0.231 38.255 38.487 -0.002 0.000 1.012 36 N HN 0.477 nan 8.380 nan 0.000 0.423 37 Q N -0.175 119.626 119.800 0.002 0.000 2.096 37 Q HA -0.083 4.246 4.340 -0.019 0.000 0.204 37 Q C 1.702 177.708 176.000 0.009 0.000 0.982 37 Q CA 2.147 57.957 55.803 0.012 0.000 0.850 37 Q CB -0.770 27.974 28.738 0.010 0.000 0.901 37 Q HN 0.380 nan 8.270 nan 0.000 0.422 38 T N 0.454 115.012 114.554 0.006 0.000 2.821 38 T HA -0.042 4.297 4.350 -0.019 0.000 0.267 38 T C 1.695 176.382 174.700 -0.021 0.000 1.046 38 T CA 1.261 63.373 62.100 0.020 0.000 1.139 38 T CB -0.188 68.722 68.868 0.070 0.000 0.871 38 T HN 0.269 nan 8.240 nan 0.000 0.454 39 I N 0.743 121.301 120.570 -0.020 0.000 2.179 39 I HA -0.142 4.017 4.170 -0.019 0.000 0.242 39 I C 2.177 178.257 176.117 -0.061 0.000 1.088 39 I CA 1.248 62.519 61.300 -0.048 0.000 1.357 39 I CB -0.355 37.628 38.000 -0.028 0.000 1.051 39 I HN 0.201 nan 8.210 nan 0.000 0.409 40 L N 0.035 121.249 121.223 -0.015 0.000 2.056 40 L HA -0.197 4.131 4.340 -0.019 0.000 0.207 40 L C 2.461 179.390 176.870 0.099 0.000 1.078 40 L CA 1.411 56.290 54.840 0.065 0.000 0.749 40 L CB -0.598 41.519 42.059 0.096 0.000 0.901 40 L HN 0.196 nan 8.230 nan 0.000 0.433 41 E N -0.229 119.969 120.200 -0.003 0.000 2.077 41 E HA -0.206 4.132 4.350 -0.019 0.000 0.193 41 E C 2.139 178.635 176.600 -0.173 0.000 0.989 41 E CA 1.989 58.342 56.400 -0.078 0.000 0.800 41 E CB 0.015 29.670 29.700 -0.076 0.000 0.746 41 E HN 0.548 nan 8.360 nan 0.000 0.452 42 T N -3.047 111.385 114.554 -0.204 0.000 3.067 42 T HA 0.073 4.412 4.350 -0.019 0.000 0.261 42 T C 1.870 176.537 174.700 -0.054 0.000 1.110 42 T CA 0.616 62.564 62.100 -0.254 0.000 1.113 42 T CB 0.216 68.806 68.868 -0.464 0.000 0.917 42 T HN 0.156 nan 8.240 nan 0.000 0.499 43 G N 1.127 109.933 108.800 0.010 0.000 2.403 43 G HA2 -0.119 3.830 3.960 -0.019 0.000 0.216 43 G HA3 -0.119 3.830 3.960 -0.019 0.000 0.216 43 G C 1.826 176.852 174.900 0.209 0.000 1.154 43 G CA 0.841 46.031 45.100 0.150 0.000 0.784 43 G HN 0.564 nan 8.290 nan 0.000 0.538 44 S N -0.415 115.296 115.700 0.018 0.000 2.383 44 S HA -0.132 4.327 4.470 -0.019 0.000 0.227 44 S C 2.256 176.635 174.600 -0.369 0.000 1.026 44 S CA 1.890 59.832 58.200 -0.430 0.000 0.981 44 S CB -0.220 62.694 63.200 -0.477 0.000 0.818 44 S HN 0.478 nan 8.310 nan 0.000 0.472 45 Q N -1.721 117.839 119.800 -0.400 0.000 2.302 45 Q HA 0.105 4.434 4.340 -0.019 0.000 0.202 45 Q C 0.759 176.236 176.000 -0.872 0.000 0.936 45 Q CA 0.794 56.181 55.803 -0.694 0.000 0.886 45 Q CB 0.158 28.324 28.738 -0.954 0.000 0.986 45 Q HN 0.670 nan 8.270 nan 0.000 0.487 46 F N -2.082 117.799 119.950 -0.114 0.000 2.376 46 F HA 0.282 4.797 4.527 -0.019 0.000 0.234 46 F C 2.127 177.906 175.800 -0.035 0.000 1.010 46 F CA 0.176 58.136 58.000 -0.067 0.000 1.100 46 F CB -0.796 38.166 39.000 -0.064 0.000 1.360 46 F HN -0.033 nan 8.300 nan 0.000 0.649 47 G N 0.242 109.150 108.800 0.180 0.000 2.485 47 G HA2 -0.059 3.890 3.960 -0.019 0.000 0.221 47 G HA3 -0.059 3.890 3.960 -0.019 0.000 0.221 47 G C 1.103 176.056 174.900 0.090 0.000 1.115 47 G CA 0.553 45.728 45.100 0.125 0.000 0.751 47 G HN 0.534 nan 8.290 nan 0.000 0.567 48 G N -0.345 108.488 108.800 0.054 0.000 2.138 48 G HA2 0.415 4.364 3.960 -0.019 0.000 0.244 48 G HA3 0.415 4.364 3.960 -0.019 0.000 0.244 48 G C -0.231 174.647 174.900 -0.036 0.000 1.166 48 G CA 0.718 45.832 45.100 0.024 0.000 0.902 48 G HN 1.216 nan 8.290 nan 0.000 0.460 49 V N -1.112 118.799 119.914 -0.005 0.000 3.242 49 V HA 0.812 4.921 4.120 -0.019 0.000 0.298 49 V C 0.544 176.504 176.094 -0.223 0.000 1.352 49 V CA -0.551 61.688 62.300 -0.102 0.000 1.052 49 V CB 0.902 32.687 31.823 -0.064 0.000 1.101 49 V HN 2.654 nan 8.190 nan 0.000 0.446 50 A N 0.428 123.109 122.820 -0.231 0.000 2.667 50 A HA -0.205 4.104 4.320 -0.019 0.000 0.298 50 A C 0.570 178.063 177.584 -0.152 0.000 1.483 50 A CA 1.315 53.182 52.037 -0.283 0.000 0.738 50 A CB -1.464 17.124 19.000 -0.687 0.000 1.067 50 A HN 1.858 nan 8.150 nan 0.000 0.451 51 R N -0.453 119.987 120.500 -0.100 0.000 2.537 51 R HA 0.320 4.649 4.340 -0.019 0.000 0.280 51 R C 0.903 177.199 176.300 -0.007 0.000 1.058 51 R CA 0.838 56.860 56.100 -0.129 0.000 1.057 51 R CB 0.120 30.310 30.300 -0.182 0.000 0.973 51 R HN 1.159 nan 8.270 nan 0.000 0.438 52 W N 2.937 124.161 121.300 -0.126 0.000 3.097 52 W HA 0.476 5.125 4.660 -0.018 0.000 0.245 52 W C 0.032 176.522 176.519 -0.047 0.000 1.120 52 W CA 0.262 57.565 57.345 -0.070 0.000 1.468 52 W CB -0.007 29.407 29.460 -0.077 0.000 0.851 52 W HN 0.592 nan 8.180 nan 0.000 0.692 53 G N 0.777 109.224 108.800 -0.588 0.000 2.820 53 G HA2 0.379 4.328 3.960 -0.019 0.000 0.291 53 G HA3 0.379 4.328 3.960 -0.019 0.000 0.291 53 G C 0.022 174.745 174.900 -0.293 0.000 1.323 53 G CA -0.542 44.340 45.100 -0.362 0.000 1.055 53 G HN 0.157 nan 8.290 nan 0.000 0.520 54 Q N -0.786 118.903 119.800 -0.187 0.000 2.317 54 Q HA 0.099 4.428 4.340 -0.019 0.000 0.220 54 Q C -0.057 175.866 176.000 -0.127 0.000 0.873 54 Q CA 0.162 55.885 55.803 -0.134 0.000 0.936 54 Q CB 0.720 29.417 28.738 -0.068 0.000 1.105 54 Q HN 0.519 nan 8.270 nan 0.000 0.520 55 E N 0.921 121.028 120.200 -0.155 0.000 2.301 55 E HA 0.062 4.401 4.350 -0.019 0.000 0.275 55 E C 0.822 177.352 176.600 -0.116 0.000 1.030 55 E CA 0.117 56.472 56.400 -0.075 0.000 0.852 55 E CB 1.485 31.210 29.700 0.042 0.000 1.060 55 E HN 0.090 nan 8.360 nan 0.000 0.401 56 S N 2.160 117.867 115.700 0.012 0.000 2.380 56 S HA -0.278 4.180 4.470 -0.019 0.000 0.229 56 S C 1.638 176.307 174.600 0.115 0.000 1.043 56 S CA 1.860 60.088 58.200 0.047 0.000 1.038 56 S CB -0.688 62.561 63.200 0.081 0.000 0.872 56 S HN 0.739 nan 8.310 nan 0.000 0.456 57 H N 1.387 120.462 119.070 0.008 0.000 2.563 57 H HA 0.221 4.766 4.556 -0.019 0.000 0.272 57 H C 0.249 175.393 175.328 -0.308 0.000 1.005 57 H CA 0.756 56.758 56.048 -0.077 0.000 1.171 57 H CB -0.528 29.274 29.762 0.066 0.000 1.351 57 H HN 0.531 nan 8.280 nan 0.000 0.602 58 E N 1.113 120.778 120.200 -0.891 0.000 2.452 58 E HA 0.187 4.526 4.350 -0.019 0.000 0.293 58 E C -0.820 174.823 176.600 -1.596 0.000 1.535 58 E CA -0.416 55.066 56.400 -1.530 0.000 1.816 58 E CB -0.266 28.538 29.700 -1.494 0.000 1.494 58 E HN 0.481 nan 8.360 nan 0.000 0.464 59 F N -2.440 116.921 119.950 -0.983 0.000 2.620 59 F HA 0.819 5.335 4.527 -0.018 0.000 0.320 59 F C 0.391 176.119 175.800 -0.120 0.000 1.069 59 F CA -1.295 56.366 58.000 -0.564 0.000 0.953 59 F CB 0.779 39.557 39.000 -0.370 0.000 1.322 59 F HN -0.130 nan 8.300 nan 0.000 0.479 63 R N 5.690 126.245 120.500 0.091 0.000 2.415 63 R HA 0.343 4.672 4.340 -0.019 0.000 0.292 63 R C -0.917 175.419 176.300 0.059 0.000 1.295 63 R CA -0.459 55.689 56.100 0.080 0.000 1.137 63 R CB 0.685 31.036 30.300 0.085 0.000 1.135 63 R HN 0.408 nan 8.270 nan 0.000 0.560 64 L N 2.572 123.824 121.223 0.048 0.000 2.418 64 L HA 0.388 4.717 4.340 -0.019 0.000 0.265 64 L C 0.741 177.641 176.870 0.049 0.000 1.143 64 L CA -0.549 54.307 54.840 0.026 0.000 0.809 64 L CB 1.249 43.307 42.059 -0.000 0.000 1.124 64 L HN 0.621 nan 8.230 nan 0.000 0.456 65 A N 2.006 124.846 122.820 0.034 0.000 2.580 65 A HA 0.328 4.637 4.320 -0.019 0.000 0.244 65 A C 1.290 179.038 177.584 0.273 0.000 1.045 65 A CA 0.701 52.785 52.037 0.078 0.000 0.761 65 A CB -0.549 18.418 19.000 -0.056 0.000 0.962 65 A HN 1.165 nan 8.150 nan 0.000 0.512 66 G N 1.768 110.791 108.800 0.372 0.000 2.184 66 G HA2 -0.249 3.700 3.960 -0.019 0.000 0.264 66 G HA3 -0.249 3.700 3.960 -0.019 0.000 0.264 66 G C 0.767 175.822 174.900 0.259 0.000 0.975 66 G CA 1.118 46.475 45.100 0.427 0.000 0.642 66 G HN 1.480 nan 8.290 nan 0.000 0.536 67 T N -0.258 114.403 114.554 0.179 0.000 2.766 67 T HA 0.547 4.885 4.350 -0.019 0.000 0.295 67 T C 1.999 176.766 174.700 0.112 0.000 1.024 67 T CA 0.810 62.983 62.100 0.122 0.000 1.018 67 T CB 0.673 69.592 68.868 0.085 0.000 1.002 67 T HN 1.221 nan 8.240 nan 0.000 0.532 68 A N 2.009 124.888 122.820 0.099 0.000 2.070 68 A HA 0.030 4.339 4.320 -0.019 0.000 0.220 68 A C 2.077 179.720 177.584 0.099 0.000 1.159 68 A CA 0.988 53.084 52.037 0.100 0.000 0.656 68 A CB -0.542 18.515 19.000 0.094 0.000 0.800 68 A HN 0.629 nan 8.150 nan 0.000 0.453 69 L N -0.128 121.154 121.223 0.099 0.000 2.131 69 L HA -0.062 4.267 4.340 -0.019 0.000 0.206 69 L C 2.069 178.954 176.870 0.025 0.000 1.087 69 L CA 2.081 56.991 54.840 0.116 0.000 0.767 69 L CB -1.097 41.043 42.059 0.136 0.000 0.917 69 L HN 0.483 nan 8.230 nan 0.000 0.441 70 D N -0.623 119.792 120.400 0.025 0.000 2.117 70 D HA -0.148 4.481 4.640 -0.019 0.000 0.197 70 D C 2.157 178.402 176.300 -0.091 0.000 0.987 70 D CA 1.398 55.384 54.000 -0.024 0.000 0.829 70 D CB -0.120 40.705 40.800 0.040 0.000 0.961 70 D HN 0.253 nan 8.370 nan 0.000 0.460 71 G N 0.566 109.354 108.800 -0.020 0.000 2.459 71 G HA2 -0.072 3.876 3.960 -0.019 0.000 0.217 71 G HA3 -0.072 3.876 3.960 -0.019 0.000 0.217 71 G C 0.910 175.803 174.900 -0.011 0.000 1.183 71 G CA 1.253 46.361 45.100 0.013 0.000 0.776 71 G HN 0.572 nan 8.290 nan 0.000 0.552 75 D N 1.057 121.550 120.400 0.154 0.000 2.177 75 D HA -0.248 4.381 4.640 -0.019 0.000 0.189 75 D C 1.245 177.658 176.300 0.187 0.000 1.002 75 D CA 1.828 55.951 54.000 0.204 0.000 0.845 75 D CB -0.423 40.479 40.800 0.169 0.000 0.960 75 D HN 0.235 nan 8.370 nan 0.000 0.447 76 W N 0.672 121.969 121.300 -0.006 0.000 2.304 76 W HA -0.311 4.337 4.660 -0.019 0.000 0.315 76 W C 2.292 178.854 176.519 0.071 0.000 1.233 76 W CA 1.890 59.268 57.345 0.054 0.000 1.261 76 W CB -0.837 28.670 29.460 0.078 0.000 1.150 76 W HN 0.033 nan 8.180 nan 0.000 0.494 77 F N 1.597 121.659 119.950 0.186 0.000 2.120 77 F HA -0.289 4.227 4.527 -0.018 0.000 0.300 77 F C 2.801 178.509 175.800 -0.154 0.000 1.095 77 F CA 3.083 61.078 58.000 -0.007 0.000 1.249 77 F CB -1.128 37.934 39.000 0.104 0.000 0.995 77 F HN -0.014 nan 8.300 nan 0.000 0.480 78 T N -1.094 113.405 114.554 -0.092 0.000 2.821 78 T HA -0.167 4.172 4.350 -0.019 0.000 0.267 78 T C 1.710 176.258 174.700 -0.252 0.000 1.046 78 T CA 1.740 63.732 62.100 -0.180 0.000 1.139 78 T CB -0.708 68.197 68.868 0.061 0.000 0.871 78 T HN 0.317 nan 8.240 nan 0.000 0.454 79 N N 1.380 119.942 118.700 -0.229 0.000 2.289 79 N HA -0.027 4.702 4.740 -0.019 0.000 0.184 79 N C 1.957 177.241 175.510 -0.377 0.000 1.016 79 N CA 1.027 53.929 53.050 -0.246 0.000 0.872 79 N CB -0.264 38.116 38.487 -0.177 0.000 0.973 79 N HN 0.469 nan 8.380 nan 0.000 0.433 80 E N 0.396 120.227 120.200 -0.616 0.000 2.017 80 E HA -0.079 4.260 4.350 -0.019 0.000 0.193 80 E C 2.131 178.457 176.600 -0.456 0.000 0.997 80 E CA 0.716 56.724 56.400 -0.654 0.000 0.804 80 E CB -0.664 28.440 29.700 -0.992 0.000 0.757 80 E HN 0.315 nan 8.360 nan 0.000 0.448 81 C N 0.991 119.959 119.300 -0.553 0.000 2.413 81 C HA -0.112 4.337 4.460 -0.019 0.000 0.276 81 C C 2.592 177.468 174.990 -0.190 0.000 1.236 81 C CA 0.691 59.480 59.018 -0.381 0.000 1.735 81 C CB -0.862 26.574 27.740 -0.506 0.000 2.031 81 C HN 0.512 nan 8.230 nan 0.000 0.474 82 E N 1.027 121.114 120.200 -0.189 0.000 2.085 82 E HA -0.193 4.146 4.350 -0.019 0.000 0.194 82 E C 2.213 178.760 176.600 -0.088 0.000 0.994 82 E CA 1.716 58.051 56.400 -0.108 0.000 0.801 82 E CB -0.198 29.445 29.700 -0.096 0.000 0.743 82 E HN 0.793 nan 8.360 nan 0.000 0.453 83 S N 0.204 115.834 115.700 -0.117 0.000 2.507 83 S HA -0.091 4.368 4.470 -0.019 0.000 0.235 83 S C 1.647 176.221 174.600 -0.043 0.000 0.988 83 S CA 0.534 58.683 58.200 -0.084 0.000 0.944 83 S CB 0.068 63.203 63.200 -0.110 0.000 0.762 83 S HN 0.077 nan 8.310 nan 0.000 0.526 84 L N 0.753 121.961 121.223 -0.026 0.000 2.585 84 L HA 0.472 4.801 4.340 -0.019 0.000 0.226 84 L C 1.769 178.707 176.870 0.114 0.000 1.113 84 L CA 0.927 55.811 54.840 0.074 0.000 0.876 84 L CB -0.029 42.091 42.059 0.102 0.000 1.072 84 L HN 0.571 nan 8.230 nan 0.000 0.468 85 G N -2.151 106.656 108.800 0.011 0.000 2.201 85 G HA2 -0.239 3.709 3.960 -0.019 0.000 0.212 85 G HA3 -0.239 3.709 3.960 -0.019 0.000 0.212 85 G C 0.523 175.374 174.900 -0.083 0.000 0.994 85 G CA -0.036 45.025 45.100 -0.067 0.000 0.644 85 G HN 0.219 nan 8.290 nan 0.000 0.508 86 C N 1.226 120.524 119.300 -0.004 0.000 2.676 86 C HA 0.522 4.971 4.460 -0.019 0.000 0.416 86 C C 1.025 176.012 174.990 -0.005 0.000 1.299 86 C CA 0.188 59.219 59.018 0.021 0.000 2.048 86 C CB 0.867 28.642 27.740 0.059 0.000 2.713 86 C HN 0.568 nan 8.230 nan 0.000 0.624 87 K N 2.157 122.568 120.400 0.018 0.000 2.253 87 K HA 0.463 4.772 4.320 -0.019 0.000 0.277 87 K C -1.036 175.602 176.600 0.063 0.000 1.053 87 K CA -0.311 55.993 56.287 0.027 0.000 0.892 87 K CB 0.574 33.091 32.500 0.028 0.000 1.102 87 K HN 0.540 nan 8.250 nan 0.000 0.469 88 V N 5.241 125.189 119.914 0.056 0.000 2.408 88 V HA 0.171 4.280 4.120 -0.019 0.000 0.267 88 V C -0.142 176.031 176.094 0.132 0.000 1.047 88 V CA -0.421 61.940 62.300 0.102 0.000 0.937 88 V CB 0.752 32.624 31.823 0.083 0.000 0.999 88 V HN 0.716 nan 8.190 nan 0.000 0.472 89 K N 3.709 124.226 120.400 0.195 0.000 2.185 89 K HA 0.676 4.985 4.320 -0.019 0.000 0.269 89 K C -0.998 175.780 176.600 0.297 0.000 0.987 89 K CA -0.331 56.088 56.287 0.221 0.000 0.865 89 K CB 1.887 34.526 32.500 0.232 0.000 1.090 89 K HN 0.499 nan 8.250 nan 0.000 0.450 90 V N 3.470 123.525 119.914 0.235 0.000 2.448 90 V HA 0.249 4.357 4.120 -0.019 0.000 0.295 90 V C -0.438 175.801 176.094 0.242 0.000 1.025 90 V CA -1.031 61.418 62.300 0.247 0.000 0.859 90 V CB 1.515 33.465 31.823 0.211 0.000 0.988 90 V HN 0.880 nan 8.190 nan 0.000 0.431 91 D N 3.646 124.231 120.400 0.309 0.000 2.437 91 D HA 0.297 4.926 4.640 -0.019 0.000 0.259 91 D C 0.787 177.208 176.300 0.202 0.000 1.118 91 D CA -0.823 53.347 54.000 0.284 0.000 1.017 91 D CB 0.958 42.012 40.800 0.423 0.000 1.120 91 D HN 0.278 nan 8.370 nan 0.000 0.541 92 K N -0.496 120.016 120.400 0.186 0.000 2.360 92 K HA -0.087 4.222 4.320 -0.019 0.000 0.201 92 K C 1.007 177.712 176.600 0.175 0.000 1.046 92 K CA 0.723 57.114 56.287 0.173 0.000 0.940 92 K CB -0.200 32.408 32.500 0.180 0.000 0.748 92 K HN 0.378 nan 8.250 nan 0.000 0.465 93 I N -0.655 119.990 120.570 0.125 0.000 4.082 93 I HA 0.149 4.308 4.170 -0.019 0.000 0.337 93 I C 0.599 176.618 176.117 -0.163 0.000 1.352 93 I CA 0.335 61.654 61.300 0.030 0.000 1.097 93 I CB 0.652 38.715 38.000 0.105 0.000 1.048 93 I HN 0.290 nan 8.210 nan 0.000 0.393 94 G N 1.032 109.817 108.800 -0.025 0.000 2.131 94 G HA2 -0.244 3.705 3.960 -0.019 0.000 0.201 94 G HA3 -0.244 3.705 3.960 -0.019 0.000 0.201 94 G C 0.152 175.084 174.900 0.053 0.000 1.000 94 G CA 0.086 45.162 45.100 -0.039 0.000 0.680 94 G HN 0.383 nan 8.290 nan 0.000 0.514 98 A N 2.552 125.518 122.820 0.242 0.000 2.437 98 A HA 0.645 4.954 4.320 -0.019 0.000 0.303 98 A C -0.324 177.378 177.584 0.197 0.000 1.324 98 A CA -0.396 51.756 52.037 0.191 0.000 0.983 98 A CB -0.032 19.057 19.000 0.148 0.000 1.142 98 A HN 0.468 nan 8.150 nan 0.000 0.541 99 V N 4.200 124.220 119.914 0.178 0.000 2.368 99 V HA 0.106 4.215 4.120 -0.019 0.000 0.266 99 V C -0.279 175.922 176.094 0.179 0.000 1.045 99 V CA -0.229 62.182 62.300 0.184 0.000 0.899 99 V CB 0.083 31.994 31.823 0.147 0.000 1.006 99 V HN 0.738 nan 8.190 nan 0.000 0.470 100 Y N 8.862 129.230 120.300 0.114 0.000 2.313 100 Y HA 0.494 5.032 4.550 -0.019 0.000 0.332 100 Y C -2.077 173.884 175.900 0.102 0.000 1.071 100 Y CA -2.534 55.633 58.100 0.112 0.000 1.169 100 Y CB 1.823 40.386 38.460 0.171 0.000 1.192 100 Y HN 0.445 nan 8.280 nan 0.000 0.487 101 P HA 0.227 nan 4.420 nan 0.000 0.292 101 P C -0.163 177.072 177.300 -0.110 0.000 1.326 101 P CA -0.030 62.969 63.100 -0.168 0.000 0.787 101 P CB 1.214 32.773 31.700 -0.236 0.000 0.903 102 G N 3.164 111.965 108.800 0.002 0.000 2.510 102 G HA2 0.173 4.121 3.960 -0.019 0.000 0.280 102 G HA3 0.173 4.121 3.960 -0.019 0.000 0.280 102 G C 0.747 175.582 174.900 -0.108 0.000 1.386 102 G CA -0.495 44.578 45.100 -0.046 0.000 1.047 102 G HN 0.278 nan 8.290 nan 0.000 0.527 103 K N -0.567 119.728 120.400 -0.175 0.000 2.031 103 K HA 0.006 4.315 4.320 -0.019 0.000 0.205 103 K C 2.083 178.577 176.600 -0.177 0.000 1.049 103 K CA 1.228 57.403 56.287 -0.187 0.000 0.939 103 K CB 0.038 32.401 32.500 -0.229 0.000 0.717 103 K HN 0.325 nan 8.250 nan 0.000 0.438 104 N N -0.391 118.154 118.700 -0.259 0.000 2.388 104 N HA -0.001 4.728 4.740 -0.019 0.000 0.176 104 N C 0.423 175.928 175.510 -0.008 0.000 1.062 104 N CA 0.847 53.778 53.050 -0.197 0.000 0.895 104 N CB 0.850 39.066 38.487 -0.453 0.000 1.018 104 N HN 0.276 nan 8.380 nan 0.000 0.456 105 G N 1.388 110.215 108.800 0.046 0.000 2.350 105 G HA2 -0.209 3.740 3.960 -0.019 0.000 0.298 105 G HA3 -0.209 3.740 3.960 -0.019 0.000 0.298 105 G C 0.557 175.540 174.900 0.139 0.000 1.037 105 G CA 0.453 45.612 45.100 0.099 0.000 1.074 105 G HN 0.514 nan 8.290 nan 0.000 0.511 106 G N -0.480 108.456 108.800 0.227 0.000 2.882 106 G HA2 0.563 4.512 3.960 -0.019 0.000 0.164 106 G HA3 0.563 4.512 3.960 -0.019 0.000 0.164 106 G C 0.287 175.261 174.900 0.122 0.000 1.429 106 G CA -0.627 44.564 45.100 0.151 0.000 1.059 106 G HN 0.515 nan 8.290 nan 0.000 0.581 107 K N 1.843 122.297 120.400 0.091 0.000 2.412 107 K HA 0.241 4.550 4.320 -0.019 0.000 0.284 107 K C -2.323 174.365 176.600 0.147 0.000 1.046 107 K CA -0.724 55.626 56.287 0.104 0.000 0.999 107 K CB 0.887 33.443 32.500 0.092 0.000 0.941 107 K HN 0.110 nan 8.250 nan 0.000 0.474 108 P HA -0.027 nan 4.420 nan 0.000 0.269 108 P C -0.766 176.677 177.300 0.238 0.000 1.209 108 P CA -0.189 63.039 63.100 0.213 0.000 0.776 108 P CB 0.512 32.336 31.700 0.207 0.000 0.876 109 T N 2.025 116.748 114.554 0.283 0.000 2.743 109 T HA 0.401 4.740 4.350 -0.019 0.000 0.290 109 T C 0.455 175.309 174.700 0.257 0.000 0.908 109 T CA -0.117 62.163 62.100 0.301 0.000 1.092 109 T CB -0.197 68.913 68.868 0.404 0.000 0.882 109 T HN 0.395 nan 8.240 nan 0.000 0.531 110 A N 3.455 126.407 122.820 0.219 0.000 2.304 110 A HA 0.746 5.055 4.320 -0.019 0.000 0.301 110 A C 0.520 178.170 177.584 0.111 0.000 1.132 110 A CA -0.613 51.545 52.037 0.201 0.000 0.819 110 A CB 0.948 20.120 19.000 0.287 0.000 1.094 110 A HN 0.693 nan 8.150 nan 0.000 0.492 111 T N -0.157 114.411 114.554 0.023 0.000 2.956 111 T HA 0.703 5.042 4.350 -0.019 0.000 0.312 111 T C -0.376 174.238 174.700 -0.144 0.000 1.151 111 T CA 0.446 62.475 62.100 -0.118 0.000 1.024 111 T CB 1.225 70.094 68.868 0.002 0.000 1.140 111 T HN 2.340 nan 8.240 nan 0.000 0.473 112 G N 1.652 110.319 108.800 -0.223 0.000 2.320 112 G HA2 0.532 4.480 3.960 -0.019 0.000 0.297 112 G HA3 0.532 4.480 3.960 -0.019 0.000 0.297 112 G C -1.071 173.920 174.900 0.152 0.000 1.344 112 G CA 0.229 45.297 45.100 -0.054 0.000 0.851 112 G HN 0.937 nan 8.290 nan 0.000 0.567 113 S N -1.993 113.788 115.700 0.134 0.000 3.576 113 S HA 0.743 5.201 4.470 -0.019 0.000 0.321 113 S C -1.325 173.408 174.600 0.221 0.000 1.174 113 S CA 0.050 58.376 58.200 0.211 0.000 1.102 113 S CB 0.527 63.703 63.200 -0.040 0.000 1.467 113 S HN 1.390 nan 8.310 nan 0.000 0.701 114 H N -0.131 119.022 119.070 0.138 0.000 2.621 114 H HA 0.700 5.245 4.556 -0.019 0.000 0.360 114 H C 0.047 175.364 175.328 -0.018 0.000 1.163 114 H CA -0.849 55.243 56.048 0.075 0.000 1.194 114 H CB 0.629 30.461 29.762 0.118 0.000 1.649 114 H HN 0.344 nan 8.280 nan 0.000 0.532 115 L N 0.241 121.499 121.223 0.057 0.000 2.556 115 L HA 0.096 4.425 4.340 -0.019 0.000 0.226 115 L C 0.279 177.192 176.870 0.072 0.000 1.089 115 L CA -0.073 54.758 54.840 -0.015 0.000 0.864 115 L CB 0.004 41.991 42.059 -0.120 0.000 1.067 115 L HN 0.763 nan 8.230 nan 0.000 0.477 116 D N 0.129 120.608 120.400 0.131 0.000 2.354 116 D HA 0.251 4.880 4.640 -0.019 0.000 0.247 116 D C 0.150 176.545 176.300 0.159 0.000 1.138 116 D CA -0.021 54.035 54.000 0.093 0.000 0.958 116 D CB 1.562 42.365 40.800 0.005 0.000 1.144 116 D HN -0.032 nan 8.370 nan 0.000 0.458 117 T N -2.700 111.904 114.554 0.082 0.000 2.804 117 T HA 0.441 4.780 4.350 -0.019 0.000 0.290 117 T C -0.057 174.648 174.700 0.007 0.000 1.099 117 T CA -0.863 61.296 62.100 0.098 0.000 1.011 117 T CB 1.755 70.692 68.868 0.116 0.000 1.291 117 T HN 0.302 nan 8.240 nan 0.000 0.523 118 Q N 1.061 120.851 119.800 -0.016 0.000 2.407 118 Q HA 0.546 4.875 4.340 -0.019 0.000 0.214 118 Q C -2.404 173.579 176.000 -0.027 0.000 1.043 118 Q CA -1.563 54.183 55.803 -0.096 0.000 0.983 118 Q CB 0.488 29.108 28.738 -0.197 0.000 1.211 118 Q HN 0.525 nan 8.270 nan 0.000 0.564 119 P HA 0.143 nan 4.420 nan 0.000 0.281 119 P C -1.205 176.067 177.300 -0.046 0.000 1.249 119 P CA -0.149 62.949 63.100 -0.004 0.000 0.810 119 P CB 0.776 32.466 31.700 -0.017 0.000 1.008 120 E N -1.218 118.961 120.200 -0.034 0.000 2.273 120 E HA -0.092 4.246 4.350 -0.019 0.000 0.177 120 E C -0.545 175.928 176.600 -0.212 0.000 1.511 120 E CA 0.871 57.029 56.400 -0.404 0.000 0.675 120 E CB -1.687 27.711 29.700 -0.503 0.000 1.094 120 E HN 0.615 nan 8.360 nan 0.000 0.348 121 A N 0.493 123.356 122.820 0.072 0.000 2.350 121 A HA 0.905 5.213 4.320 -0.019 0.000 0.318 121 A C 0.711 178.430 177.584 0.226 0.000 1.132 121 A CA -0.115 52.008 52.037 0.144 0.000 0.811 121 A CB 1.595 20.681 19.000 0.144 0.000 1.313 121 A HN 0.415 nan 8.150 nan 0.000 0.454 122 G N -0.761 108.150 108.800 0.185 0.000 2.488 122 G HA2 0.463 4.412 3.960 -0.019 0.000 0.318 122 G HA3 0.463 4.412 3.960 -0.019 0.000 0.318 122 G C 0.262 175.163 174.900 0.001 0.000 1.188 122 G CA -0.519 44.668 45.100 0.145 0.000 0.944 122 G HN 0.732 nan 8.290 nan 0.000 0.495 123 K N -0.565 119.693 120.400 -0.238 0.000 2.288 123 K HA -0.001 4.307 4.320 -0.019 0.000 0.201 123 K C 1.199 177.460 176.600 -0.565 0.000 1.048 123 K CA 1.277 57.222 56.287 -0.569 0.000 0.956 123 K CB 0.001 31.866 32.500 -1.059 0.000 0.746 123 K HN 0.659 nan 8.250 nan 0.000 0.461 124 Y N -0.251 120.019 120.300 -0.049 0.000 2.559 124 Y HA 0.076 4.615 4.550 -0.019 0.000 0.279 124 Y C 0.652 176.457 175.900 -0.159 0.000 1.117 124 Y CA -0.832 57.205 58.100 -0.105 0.000 1.263 124 Y CB 0.098 38.486 38.460 -0.119 0.000 1.230 124 Y HN -0.086 nan 8.280 nan 0.000 0.528 125 D N 0.842 121.263 120.400 0.034 0.000 2.520 125 D HA 0.161 4.790 4.640 -0.019 0.000 0.243 125 D C 1.285 177.457 176.300 -0.214 0.000 1.160 125 D CA 1.936 55.897 54.000 -0.066 0.000 0.877 125 D CB 0.690 41.608 40.800 0.197 0.000 1.150 125 D HN 0.568 nan 8.370 nan 0.000 0.494 126 G N 4.156 112.540 108.800 -0.692 0.000 3.548 126 G HA2 -0.419 3.529 3.960 -0.019 0.000 0.224 126 G HA3 -0.419 3.529 3.960 -0.019 0.000 0.224 126 G C 1.512 176.118 174.900 -0.490 0.000 1.351 126 G CA 0.410 44.885 45.100 -1.042 0.000 0.905 126 G HN 0.563 nan 8.290 nan 0.000 0.561 127 I N 1.167 121.567 120.570 -0.283 0.000 2.194 127 I HA -0.172 3.986 4.170 -0.019 0.000 0.246 127 I C 2.679 178.712 176.117 -0.139 0.000 1.093 127 I CA 1.930 63.131 61.300 -0.165 0.000 1.355 127 I CB -0.303 37.630 38.000 -0.111 0.000 1.046 127 I HN 0.446 nan 8.210 nan 0.000 0.413 128 L N 0.781 121.917 121.223 -0.145 0.000 1.989 128 L HA -0.151 4.177 4.340 -0.019 0.000 0.211 128 L C 2.370 179.183 176.870 -0.094 0.000 1.071 128 L CA 2.449 57.234 54.840 -0.091 0.000 0.749 128 L CB -1.317 40.689 42.059 -0.088 0.000 0.890 128 L HN 0.225 nan 8.230 nan 0.000 0.431 129 G N -1.223 107.493 108.800 -0.140 0.000 2.422 129 G HA2 -0.174 3.774 3.960 -0.019 0.000 0.218 129 G HA3 -0.174 3.774 3.960 -0.019 0.000 0.218 129 G C 1.518 176.374 174.900 -0.074 0.000 1.146 129 G CA 0.956 46.005 45.100 -0.086 0.000 0.769 129 G HN 0.343 nan 8.290 nan 0.000 0.547 130 V N 0.807 120.654 119.914 -0.113 0.000 2.270 130 V HA -0.082 4.027 4.120 -0.019 0.000 0.245 130 V C 2.895 178.978 176.094 -0.019 0.000 1.043 130 V CA 1.354 63.580 62.300 -0.123 0.000 1.014 130 V CB -0.353 31.324 31.823 -0.243 0.000 0.645 130 V HN 0.319 nan 8.190 nan 0.000 0.447 131 L N -0.232 120.987 121.223 -0.007 0.000 2.093 131 L HA -0.133 4.195 4.340 -0.019 0.000 0.208 131 L C 2.714 179.580 176.870 -0.008 0.000 1.085 131 L CA 1.570 56.443 54.840 0.054 0.000 0.755 131 L CB -0.863 41.217 42.059 0.034 0.000 0.904 131 L HN 0.397 nan 8.230 nan 0.000 0.435 132 A N 0.407 123.207 122.820 -0.033 0.000 1.933 132 A HA -0.124 4.184 4.320 -0.019 0.000 0.218 132 A C 2.389 179.980 177.584 0.013 0.000 1.175 132 A CA 1.673 53.691 52.037 -0.032 0.000 0.628 132 A CB -1.118 17.912 19.000 0.051 0.000 0.814 132 A HN 0.441 nan 8.150 nan 0.000 0.444 133 G N 0.202 109.012 108.800 0.016 0.000 2.459 133 G HA2 -0.217 3.732 3.960 -0.019 0.000 0.217 133 G HA3 -0.217 3.732 3.960 -0.019 0.000 0.217 133 G C 1.522 176.427 174.900 0.009 0.000 1.183 133 G CA 1.293 46.404 45.100 0.018 0.000 0.776 133 G HN 0.753 nan 8.290 nan 0.000 0.552 134 L N -0.039 121.220 121.223 0.059 0.000 2.191 134 L HA 0.091 4.420 4.340 -0.019 0.000 0.212 134 L C 2.344 179.165 176.870 -0.083 0.000 1.103 134 L CA 1.821 56.677 54.840 0.027 0.000 0.769 134 L CB -0.187 41.954 42.059 0.137 0.000 0.908 134 L HN 0.057 nan 8.230 nan 0.000 0.438 135 E N -0.222 119.895 120.200 -0.139 0.000 2.150 135 E HA -0.135 4.204 4.350 -0.019 0.000 0.193 135 E C 2.302 178.814 176.600 -0.148 0.000 0.985 135 E CA 1.335 57.563 56.400 -0.287 0.000 0.814 135 E CB -0.286 28.939 29.700 -0.791 0.000 0.752 135 E HN 0.481 nan 8.360 nan 0.000 0.466 136 V N 1.431 121.307 119.914 -0.064 0.000 2.295 136 V HA -0.264 3.844 4.120 -0.019 0.000 0.246 136 V C 2.470 178.205 176.094 -0.598 0.000 1.049 136 V CA 1.517 63.656 62.300 -0.269 0.000 1.024 136 V CB -0.518 31.092 31.823 -0.354 0.000 0.648 136 V HN 0.225 nan 8.190 nan 0.000 0.447 137 L N -0.915 120.047 121.223 -0.435 0.000 2.056 137 L HA -0.141 4.188 4.340 -0.019 0.000 0.207 137 L C 2.662 179.371 176.870 -0.268 0.000 1.078 137 L CA 1.471 56.025 54.840 -0.476 0.000 0.749 137 L CB -0.775 41.062 42.059 -0.370 0.000 0.901 137 L HN 0.167 nan 8.230 nan 0.000 0.433 138 R N 0.035 120.438 120.500 -0.161 0.000 2.112 138 R HA -0.171 4.157 4.340 -0.019 0.000 0.242 138 R C 2.428 178.710 176.300 -0.031 0.000 1.137 138 R CA 2.404 58.457 56.100 -0.077 0.000 0.944 138 R CB -0.642 29.605 30.300 -0.087 0.000 0.857 138 R HN 0.309 nan 8.270 nan 0.000 0.435 139 T N 0.341 114.867 114.554 -0.047 0.000 2.746 139 T HA -0.118 4.221 4.350 -0.019 0.000 0.267 139 T C 1.551 176.325 174.700 0.123 0.000 1.039 139 T CA 1.361 63.478 62.100 0.028 0.000 1.142 139 T CB -0.331 68.577 68.868 0.066 0.000 0.866 139 T HN 0.184 nan 8.240 nan 0.000 0.444 140 F N 1.330 121.265 119.950 -0.025 0.000 2.043 140 F HA -0.193 4.322 4.527 -0.019 0.000 0.297 140 F C 2.804 178.665 175.800 0.101 0.000 1.121 140 F CA 1.053 59.072 58.000 0.032 0.000 1.199 140 F CB -0.137 38.781 39.000 -0.138 0.000 0.968 140 F HN 0.047 nan 8.300 nan 0.000 0.478 141 K N 0.557 121.127 120.400 0.285 0.000 2.025 141 K HA -0.205 4.104 4.320 -0.019 0.000 0.207 141 K C 1.374 178.074 176.600 0.165 0.000 1.049 141 K CA 2.021 58.460 56.287 0.254 0.000 0.933 141 K CB -0.381 32.270 32.500 0.252 0.000 0.714 141 K HN 0.138 nan 8.250 nan 0.000 0.438 142 D N 0.316 120.790 120.400 0.124 0.000 2.271 142 D HA -0.129 4.500 4.640 -0.019 0.000 0.207 142 D C 1.272 177.632 176.300 0.100 0.000 0.983 142 D CA 0.963 55.017 54.000 0.091 0.000 0.878 142 D CB 0.057 40.896 40.800 0.066 0.000 0.920 142 D HN 0.225 nan 8.370 nan 0.000 0.479 143 N N -0.536 118.248 118.700 0.140 0.000 2.227 143 N HA 0.010 4.738 4.740 -0.019 0.000 0.196 143 N C -0.248 175.355 175.510 0.155 0.000 1.142 143 N CA 0.078 53.211 53.050 0.138 0.000 0.887 143 N CB 0.660 39.238 38.487 0.152 0.000 1.022 143 N HN -0.058 nan 8.380 nan 0.000 0.500 144 N N 0.206 119.009 118.700 0.172 0.000 2.815 144 N HA -0.237 4.492 4.740 -0.019 0.000 0.249 144 N C -0.908 174.693 175.510 0.151 0.000 1.114 144 N CA 0.443 53.578 53.050 0.142 0.000 0.717 144 N CB -2.130 36.410 38.487 0.089 0.000 1.074 144 N HN 0.450 nan 8.380 nan 0.000 0.555 145 Y N 0.855 121.188 120.300 0.055 0.000 2.504 145 Y HA 0.366 4.904 4.550 -0.019 0.000 0.351 145 Y C 0.516 176.309 175.900 -0.179 0.000 0.988 145 Y CA -0.794 57.273 58.100 -0.055 0.000 1.239 145 Y CB 0.584 39.027 38.460 -0.029 0.000 1.128 145 Y HN 0.020 nan 8.280 nan 0.000 0.525 146 V N 6.715 126.349 119.914 -0.467 0.000 2.408 146 V HA 0.397 4.506 4.120 -0.019 0.000 0.267 146 V C -2.473 173.186 176.094 -0.725 0.000 1.047 146 V CA -2.414 59.636 62.300 -0.418 0.000 0.937 146 V CB 0.280 31.946 31.823 -0.262 0.000 0.999 146 V HN 0.639 nan 8.190 nan 0.000 0.472 147 P HA 0.267 nan 4.420 nan 0.000 0.271 147 P C 0.736 177.873 177.300 -0.271 0.000 1.218 147 P CA -0.332 62.489 63.100 -0.465 0.000 0.780 147 P CB 0.602 32.164 31.700 -0.230 0.000 0.901 148 N N 0.492 119.075 118.700 -0.195 0.000 2.104 148 N HA -0.145 4.583 4.740 -0.019 0.000 0.190 148 N C 0.152 175.394 175.510 -0.447 0.000 1.024 148 N CA 1.648 54.532 53.050 -0.277 0.000 0.853 148 N CB -0.252 38.134 38.487 -0.169 0.000 1.008 148 N HN 0.517 nan 8.380 nan 0.000 0.424 149 Y N 0.341 120.644 120.300 0.005 0.000 2.633 149 Y HA 0.260 4.799 4.550 -0.018 0.000 0.339 149 Y C 0.015 175.968 175.900 0.087 0.000 1.045 149 Y CA -1.345 56.780 58.100 0.042 0.000 1.098 149 Y CB 0.743 39.243 38.460 0.066 0.000 1.296 149 Y HN -0.209 nan 8.280 nan 0.000 0.494 150 D N 0.798 121.358 120.400 0.267 0.000 2.478 150 D HA 0.225 4.853 4.640 -0.019 0.000 0.234 150 D C -0.873 175.606 176.300 0.298 0.000 1.154 150 D CA 0.599 54.741 54.000 0.237 0.000 0.874 150 D CB 0.744 41.659 40.800 0.191 0.000 1.198 150 D HN 0.131 nan 8.370 nan 0.000 0.455 151 V N 1.846 121.965 119.914 0.343 0.000 2.531 151 V HA 0.352 4.461 4.120 -0.019 0.000 0.301 151 V C 0.050 176.333 176.094 0.315 0.000 1.034 151 V CA -0.861 61.652 62.300 0.354 0.000 0.865 151 V CB 1.640 33.738 31.823 0.458 0.000 0.995 151 V HN 0.890 nan 8.190 nan 0.000 0.424 152 C N 3.919 123.373 119.300 0.258 0.000 2.561 152 C HA 0.910 5.359 4.460 -0.019 0.000 0.319 152 C C -0.278 174.815 174.990 0.171 0.000 1.198 152 C CA -0.782 58.373 59.018 0.229 0.000 1.665 152 C CB 0.926 28.814 27.740 0.247 0.000 2.258 152 C HN 0.581 nan 8.230 nan 0.000 0.493 153 V N 3.396 123.406 119.914 0.160 0.000 2.439 153 V HA 0.620 4.729 4.120 -0.019 0.000 0.282 153 V C 0.307 176.420 176.094 0.031 0.000 1.039 153 V CA -0.176 62.191 62.300 0.111 0.000 0.913 153 V CB 1.175 33.129 31.823 0.219 0.000 0.983 153 V HN 0.982 nan 8.190 nan 0.000 0.460 154 V N 6.332 126.153 119.914 -0.155 0.000 2.628 154 V HA 0.799 4.908 4.120 -0.019 0.000 0.306 154 V C -0.740 174.987 176.094 -0.611 0.000 1.045 154 V CA -0.500 61.496 62.300 -0.506 0.000 0.905 154 V CB 2.176 33.532 31.823 -0.778 0.000 0.997 154 V HN 0.792 nan 8.190 nan 0.000 0.436 155 V N 7.231 126.706 119.914 -0.731 0.000 2.376 155 V HA 0.597 4.706 4.120 -0.019 0.000 0.287 155 V C -0.932 174.841 176.094 -0.536 0.000 1.015 155 V CA -0.685 61.280 62.300 -0.559 0.000 0.834 155 V CB 1.159 32.681 31.823 -0.501 0.000 1.001 155 V HN 0.982 nan 8.190 nan 0.000 0.428 156 W N 5.369 126.594 121.300 -0.125 0.000 2.253 156 W HA 0.364 5.014 4.660 -0.017 0.000 0.322 156 W C 0.222 176.765 176.519 0.039 0.000 1.342 156 W CA -0.541 56.772 57.345 -0.054 0.000 1.218 156 W CB 0.431 29.880 29.460 -0.018 0.000 1.205 156 W HN 0.684 nan 8.180 nan 0.000 0.551 157 F N 5.066 125.120 119.950 0.174 0.000 2.529 157 F HA 0.034 4.550 4.527 -0.019 0.000 0.365 157 F C 0.920 176.801 175.800 0.135 0.000 1.102 157 F CA -0.570 57.495 58.000 0.108 0.000 1.271 157 F CB 0.141 39.198 39.000 0.095 0.000 1.120 157 F HN 0.509 nan 8.300 nan 0.000 0.579 158 N N 3.811 122.075 118.700 -0.727 0.000 2.637 158 N HA -0.259 4.470 4.740 -0.019 0.000 0.287 158 N C 0.849 176.191 175.510 -0.279 0.000 1.130 158 N CA 1.122 53.791 53.050 -0.635 0.000 0.764 158 N CB -0.441 37.447 38.487 -0.997 0.000 0.935 158 N HN 0.890 nan 8.380 nan 0.000 0.558 159 E N 1.371 121.460 120.200 -0.184 0.000 2.060 159 E HA -0.110 4.229 4.350 -0.019 0.000 0.189 159 E C 0.602 177.072 176.600 -0.217 0.000 0.974 159 E CA 0.720 57.013 56.400 -0.178 0.000 0.808 159 E CB 0.095 29.657 29.700 -0.230 0.000 0.768 159 E HN 0.627 nan 8.360 nan 0.000 0.453 160 E N -0.030 120.001 120.200 -0.281 0.000 2.333 160 E HA -0.093 4.246 4.350 -0.019 0.000 0.198 160 E C 0.995 177.507 176.600 -0.146 0.000 1.007 160 E CA 0.879 57.141 56.400 -0.230 0.000 0.845 160 E CB -0.277 29.285 29.700 -0.230 0.000 0.766 160 E HN 0.483 nan 8.360 nan 0.000 0.507 161 G N 0.649 109.384 108.800 -0.107 0.000 2.246 161 G HA2 -0.285 3.663 3.960 -0.019 0.000 0.273 161 G HA3 -0.285 3.663 3.960 -0.019 0.000 0.273 161 G C 0.791 175.668 174.900 -0.039 0.000 1.055 161 G CA 0.728 45.801 45.100 -0.045 0.000 0.851 161 G HN 0.492 nan 8.290 nan 0.000 0.500 162 A N -0.278 122.504 122.820 -0.064 0.000 1.983 162 A HA 0.507 4.816 4.320 -0.019 0.000 0.207 162 A C 2.025 179.551 177.584 -0.097 0.000 1.412 162 A CA 1.509 53.498 52.037 -0.080 0.000 0.750 162 A CB -0.106 18.831 19.000 -0.105 0.000 1.047 162 A HN 0.620 nan 8.150 nan 0.000 0.504 163 R N -1.547 118.868 120.500 -0.142 0.000 2.148 163 R HA 0.068 4.397 4.340 -0.019 0.000 0.223 163 R C -0.837 175.129 176.300 -0.556 0.000 1.088 163 R CA 0.756 56.666 56.100 -0.315 0.000 0.985 163 R CB -0.167 29.927 30.300 -0.344 0.000 0.880 163 R HN 0.349 nan 8.270 nan 0.000 0.451 164 F N -0.192 119.755 119.950 -0.006 0.000 2.449 164 F HA 0.449 4.964 4.527 -0.019 0.000 0.342 164 F C 0.504 176.304 175.800 -0.001 0.000 1.127 164 F CA -1.084 56.927 58.000 0.019 0.000 0.975 164 F CB 1.960 40.990 39.000 0.051 0.000 1.146 164 F HN -0.059 nan 8.300 nan 0.000 0.444 165 A N 3.041 125.954 122.820 0.156 0.000 2.305 165 A HA 0.179 4.487 4.320 -0.019 0.000 0.236 165 A C 0.546 178.183 177.584 0.088 0.000 1.392 165 A CA 0.205 52.293 52.037 0.086 0.000 1.205 165 A CB -0.818 18.221 19.000 0.066 0.000 0.881 165 A HN 0.510 nan 8.150 nan 0.000 0.558 166 R N 0.588 121.149 120.500 0.102 0.000 2.451 166 R HA 0.401 4.730 4.340 -0.019 0.000 0.307 166 R C -0.181 176.140 176.300 0.035 0.000 0.965 166 R CA -0.049 56.092 56.100 0.068 0.000 0.865 166 R CB 0.666 31.014 30.300 0.079 0.000 1.174 166 R HN 0.256 nan 8.270 nan 0.000 0.455 167 S N 2.039 117.746 115.700 0.011 0.000 2.617 167 S HA 0.238 4.697 4.470 -0.019 0.000 0.269 167 S C 0.253 174.838 174.600 -0.024 0.000 1.292 167 S CA 0.010 58.198 58.200 -0.020 0.000 1.010 167 S CB 0.785 63.972 63.200 -0.021 0.000 0.944 167 S HN 0.841 nan 8.310 nan 0.000 0.536 168 C N 2.243 121.516 119.300 -0.046 0.000 4.235 168 C HA -0.142 4.307 4.460 -0.019 0.000 0.301 168 C C 1.855 176.840 174.990 -0.008 0.000 1.409 168 C CA 0.835 59.828 59.018 -0.042 0.000 2.024 168 C CB -3.234 24.471 27.740 -0.058 0.000 1.286 168 C HN 1.082 nan 8.230 nan 0.000 0.746 169 T N 0.297 114.850 114.554 -0.001 0.000 2.652 169 T HA -0.110 4.229 4.350 -0.019 0.000 0.267 169 T C 1.934 176.740 174.700 0.177 0.000 1.039 169 T CA 2.183 64.323 62.100 0.066 0.000 1.153 169 T CB -0.219 68.665 68.868 0.026 0.000 0.863 169 T HN 0.871 nan 8.240 nan 0.000 0.428 170 G N 1.156 110.109 108.800 0.254 0.000 2.421 170 G HA2 -0.200 3.748 3.960 -0.019 0.000 0.216 170 G HA3 -0.200 3.748 3.960 -0.019 0.000 0.216 170 G C 1.935 177.055 174.900 0.367 0.000 1.171 170 G CA 1.378 46.736 45.100 0.429 0.000 0.775 170 G HN 0.629 nan 8.290 nan 0.000 0.543 171 S N 0.263 116.035 115.700 0.120 0.000 2.414 171 S HA 0.003 4.461 4.470 -0.019 0.000 0.227 171 S C 2.398 176.994 174.600 -0.006 0.000 1.022 171 S CA 1.395 59.443 58.200 -0.253 0.000 0.958 171 S CB -0.245 62.416 63.200 -0.898 0.000 0.797 171 S HN 0.191 nan 8.310 nan 0.000 0.493 172 S N 1.648 117.367 115.700 0.031 0.000 2.370 172 S HA -0.069 4.389 4.470 -0.019 0.000 0.226 172 S C 1.934 176.628 174.600 0.158 0.000 1.033 172 S CA 1.458 59.701 58.200 0.072 0.000 1.011 172 S CB -0.595 62.633 63.200 0.047 0.000 0.852 172 S HN 0.463 nan 8.310 nan 0.000 0.457 173 V N -0.301 119.738 119.914 0.208 0.000 2.307 173 V HA -0.144 3.965 4.120 -0.019 0.000 0.245 173 V C 1.812 178.126 176.094 0.366 0.000 1.045 173 V CA 1.592 64.028 62.300 0.227 0.000 1.024 173 V CB -0.730 31.206 31.823 0.188 0.000 0.651 173 V HN 0.702 nan 8.190 nan 0.000 0.449 174 W N 0.693 122.149 121.300 0.259 0.000 2.350 174 W HA -0.210 4.438 4.660 -0.019 0.000 0.289 174 W C 2.715 179.406 176.519 0.286 0.000 1.215 174 W CA 1.695 59.244 57.345 0.341 0.000 1.236 174 W CB -0.046 29.690 29.460 0.460 0.000 1.130 174 W HN 0.187 nan 8.180 nan 0.000 0.541 175 S N -1.323 114.628 115.700 0.418 0.000 2.562 175 S HA -0.073 4.386 4.470 -0.019 0.000 0.221 175 S C 0.469 175.186 174.600 0.195 0.000 0.975 175 S CA 0.980 59.307 58.200 0.213 0.000 0.918 175 S CB -0.627 62.665 63.200 0.155 0.000 0.772 175 S HN 0.535 nan 8.310 nan 0.000 0.531 176 H N -0.621 118.505 119.070 0.092 0.000 3.022 176 H HA -0.128 4.417 4.556 -0.019 0.000 0.258 176 H C -0.369 174.989 175.328 0.050 0.000 1.212 176 H CA 0.564 56.657 56.048 0.074 0.000 1.126 176 H CB -1.386 28.435 29.762 0.099 0.000 1.267 176 H HN 0.422 nan 8.280 nan 0.000 0.345 177 D N 0.204 120.690 120.400 0.143 0.000 2.277 177 D HA 0.093 4.722 4.640 -0.019 0.000 0.209 177 D C 0.573 176.901 176.300 0.047 0.000 0.970 177 D CA 0.372 54.413 54.000 0.069 0.000 0.874 177 D CB 0.454 41.273 40.800 0.033 0.000 0.982 177 D HN 0.109 nan 8.370 nan 0.000 0.504 178 L N 1.143 122.401 121.223 0.058 0.000 2.307 178 L HA 0.321 4.650 4.340 -0.019 0.000 0.284 178 L C -0.114 176.763 176.870 0.011 0.000 1.023 178 L CA -0.794 54.067 54.840 0.036 0.000 0.810 178 L CB 1.490 43.579 42.059 0.051 0.000 1.231 178 L HN -0.160 nan 8.230 nan 0.000 0.423 179 S N 3.546 119.233 115.700 -0.022 0.000 2.565 179 S HA 0.186 4.645 4.470 -0.019 0.000 0.276 179 S C 1.128 175.673 174.600 -0.092 0.000 1.326 179 S CA -0.628 57.533 58.200 -0.065 0.000 1.045 179 S CB 0.863 64.027 63.200 -0.060 0.000 0.918 179 S HN 0.681 nan 8.310 nan 0.000 0.505 180 L N 1.637 122.769 121.223 -0.151 0.000 2.043 180 L HA -0.174 4.155 4.340 -0.019 0.000 0.212 180 L C 2.435 179.030 176.870 -0.459 0.000 1.075 180 L CA 1.977 56.625 54.840 -0.320 0.000 0.752 180 L CB -0.795 41.065 42.059 -0.332 0.000 0.891 180 L HN 0.873 nan 8.230 nan 0.000 0.432 181 E N -0.226 119.851 120.200 -0.205 0.000 2.216 181 E HA -0.264 4.075 4.350 -0.019 0.000 0.192 181 E C 1.929 178.556 176.600 0.045 0.000 0.988 181 E CA 1.194 57.582 56.400 -0.020 0.000 0.834 181 E CB -0.489 29.240 29.700 0.047 0.000 0.772 181 E HN 0.843 nan 8.360 nan 0.000 0.479 182 E N 1.878 122.081 120.200 0.005 0.000 2.107 182 E HA -0.085 4.254 4.350 -0.019 0.000 0.191 182 E C 2.078 178.711 176.600 0.054 0.000 0.982 182 E CA 1.130 57.551 56.400 0.035 0.000 0.809 182 E CB -0.089 29.623 29.700 0.020 0.000 0.756 182 E HN 0.197 nan 8.360 nan 0.000 0.459 183 A N 0.608 123.439 122.820 0.018 0.000 1.855 183 A HA -0.130 4.179 4.320 -0.019 0.000 0.215 183 A C 2.074 179.729 177.584 0.117 0.000 1.191 183 A CA 1.333 53.395 52.037 0.041 0.000 0.613 183 A CB -1.263 17.737 19.000 -0.001 0.000 0.829 183 A HN 0.540 nan 8.150 nan 0.000 0.442 184 Y N -0.307 120.027 120.300 0.057 0.000 2.181 184 Y HA -0.270 4.269 4.550 -0.018 0.000 0.284 184 Y C 2.507 178.441 175.900 0.057 0.000 1.179 184 Y CA 0.386 58.535 58.100 0.081 0.000 1.179 184 Y CB -0.175 38.374 38.460 0.148 0.000 0.973 184 Y HN 0.462 nan 8.280 nan 0.000 0.519 185 G N -0.533 108.397 108.800 0.216 0.000 3.042 185 G HA2 0.159 4.107 3.960 -0.019 0.000 0.212 185 G HA3 0.159 4.107 3.960 -0.019 0.000 0.212 185 G C 0.479 175.465 174.900 0.143 0.000 1.166 185 G CA -0.291 44.898 45.100 0.150 0.000 0.767 185 G HN 0.066 nan 8.290 nan 0.000 0.546 189 V N -1.156 118.655 119.914 -0.172 0.000 2.341 189 V HA 0.518 4.627 4.120 -0.019 0.000 0.240 189 V C 1.119 177.178 176.094 -0.058 0.000 1.035 189 V CA 1.459 63.711 62.300 -0.080 0.000 1.033 189 V CB -0.987 30.794 31.823 -0.071 0.000 0.678 189 V HN 1.361 nan 8.190 nan 0.000 0.464 190 G N 1.565 110.322 108.800 -0.072 0.000 4.829 190 G HA2 0.611 4.560 3.960 -0.019 0.000 0.320 190 G HA3 0.611 4.560 3.960 -0.019 0.000 0.320 190 G C -0.335 174.541 174.900 -0.040 0.000 1.445 190 G CA -0.272 44.800 45.100 -0.046 0.000 1.151 190 G HN 0.609 nan 8.290 nan 0.000 0.572 191 E N 0.425 120.605 120.200 -0.033 0.000 2.292 191 E HA 0.198 4.537 4.350 -0.019 0.000 0.272 191 E C -0.611 175.985 176.600 -0.006 0.000 0.881 191 E CA -0.813 55.574 56.400 -0.021 0.000 0.754 191 E CB 2.277 31.960 29.700 -0.028 0.000 1.201 191 E HN -0.000 nan 8.360 nan 0.000 0.425 192 D N 1.065 121.466 120.400 0.001 0.000 2.084 192 D HA -0.101 4.528 4.640 -0.019 0.000 0.194 192 D C 0.127 176.434 176.300 0.012 0.000 0.990 192 D CA 1.391 55.395 54.000 0.007 0.000 0.826 192 D CB 0.248 41.053 40.800 0.008 0.000 0.971 192 D HN 0.072 nan 8.370 nan 0.000 0.453 193 K N 1.522 121.932 120.400 0.016 0.000 2.299 193 K HA 0.279 4.588 4.320 -0.019 0.000 0.268 193 K C -2.528 174.089 176.600 0.029 0.000 1.075 193 K CA -1.541 54.761 56.287 0.024 0.000 0.936 193 K CB 1.519 34.036 32.500 0.027 0.000 1.228 193 K HN 0.061 nan 8.250 nan 0.000 0.454 194 P HA 0.167 nan 4.420 nan 0.000 0.282 194 P C -0.715 176.631 177.300 0.076 0.000 1.249 194 P CA -0.396 62.728 63.100 0.040 0.000 0.806 194 P CB 0.967 32.688 31.700 0.036 0.000 0.984 195 E N 0.284 120.552 120.200 0.113 0.000 2.378 195 E HA 0.525 4.864 4.350 -0.019 0.000 0.265 195 E C -0.818 175.956 176.600 0.289 0.000 0.932 195 E CA -0.944 55.556 56.400 0.168 0.000 0.795 195 E CB 1.560 31.355 29.700 0.158 0.000 1.296 195 E HN 0.335 nan 8.360 nan 0.000 0.438 196 S N 0.311 116.167 115.700 0.260 0.000 2.617 196 S HA 0.116 4.575 4.470 -0.019 0.000 0.269 196 S C 1.376 176.133 174.600 0.262 0.000 1.292 196 S CA -0.174 58.194 58.200 0.280 0.000 1.010 196 S CB 1.129 64.433 63.200 0.173 0.000 0.944 196 S HN 0.512 nan 8.310 nan 0.000 0.536 197 V N 1.246 121.154 119.914 -0.010 0.000 2.469 197 V HA -0.152 3.956 4.120 -0.019 0.000 0.251 197 V C 1.993 178.068 176.094 -0.032 0.000 1.064 197 V CA 2.024 64.131 62.300 -0.322 0.000 1.066 197 V CB -1.928 29.594 31.823 -0.502 0.000 0.667 197 V HN 0.942 nan 8.190 nan 0.000 0.461 198 Y N 1.794 122.035 120.300 -0.099 0.000 2.145 198 Y HA -0.229 4.309 4.550 -0.019 0.000 0.286 198 Y C 2.522 178.340 175.900 -0.137 0.000 1.145 198 Y CA 2.120 60.060 58.100 -0.267 0.000 1.148 198 Y CB -0.214 37.966 38.460 -0.467 0.000 0.981 198 Y HN 0.256 nan 8.280 nan 0.000 0.507 199 D N -0.574 119.949 120.400 0.206 0.000 2.123 199 D HA -0.186 4.443 4.640 -0.019 0.000 0.196 199 D C 2.312 178.678 176.300 0.110 0.000 0.992 199 D CA 1.767 55.867 54.000 0.167 0.000 0.833 199 D CB -0.438 40.460 40.800 0.164 0.000 0.954 199 D HN 0.312 nan 8.370 nan 0.000 0.455 200 S N 0.371 116.163 115.700 0.154 0.000 2.382 200 S HA -0.068 4.391 4.470 -0.019 0.000 0.228 200 S C 2.206 176.857 174.600 0.084 0.000 1.027 200 S CA 0.460 58.767 58.200 0.177 0.000 0.991 200 S CB -0.173 63.236 63.200 0.349 0.000 0.823 200 S HN 0.233 nan 8.310 nan 0.000 0.469 201 L N 1.382 122.581 121.223 -0.040 0.000 2.027 201 L HA -0.113 4.216 4.340 -0.019 0.000 0.206 201 L C 2.608 179.405 176.870 -0.121 0.000 1.074 201 L CA 1.410 56.174 54.840 -0.127 0.000 0.745 201 L CB -0.438 41.430 42.059 -0.319 0.000 0.898 201 L HN 0.311 nan 8.230 nan 0.000 0.433 202 K N 0.422 120.696 120.400 -0.209 0.000 2.097 202 K HA -0.241 4.067 4.320 -0.019 0.000 0.206 202 K C 1.807 178.381 176.600 -0.044 0.000 1.049 202 K CA 1.909 58.102 56.287 -0.157 0.000 0.933 202 K CB -0.135 32.280 32.500 -0.142 0.000 0.717 202 K HN 0.161 nan 8.250 nan 0.000 0.442 203 N N 1.047 119.749 118.700 0.004 0.000 2.021 203 N HA -0.204 4.525 4.740 -0.019 0.000 0.198 203 N C 1.790 177.334 175.510 0.057 0.000 1.041 203 N CA 2.518 55.595 53.050 0.044 0.000 0.862 203 N CB -0.198 38.333 38.487 0.075 0.000 1.048 203 N HN 0.484 nan 8.380 nan 0.000 0.427 204 I N -4.211 116.413 120.570 0.091 0.000 3.684 204 I HA 0.400 4.559 4.170 -0.019 0.000 0.304 204 I C 0.871 177.074 176.117 0.145 0.000 1.278 204 I CA 0.327 61.717 61.300 0.150 0.000 1.272 204 I CB -0.158 37.969 38.000 0.211 0.000 1.029 204 I HN 0.139 nan 8.210 nan 0.000 0.458 205 G N 1.322 110.130 108.800 0.014 0.000 2.212 205 G HA2 -0.311 3.638 3.960 -0.019 0.000 0.255 205 G HA3 -0.311 3.638 3.960 -0.019 0.000 0.255 205 G C -0.171 174.486 174.900 -0.405 0.000 1.062 205 G CA 0.263 45.265 45.100 -0.163 0.000 0.815 205 G HN 0.589 nan 8.290 nan 0.000 0.497 206 Y N -0.728 119.520 120.300 -0.087 0.000 2.720 206 Y HA 0.458 4.997 4.550 -0.019 0.000 0.268 206 Y C 1.358 177.168 175.900 -0.149 0.000 1.142 206 Y CA -0.806 57.236 58.100 -0.095 0.000 1.193 206 Y CB 0.486 38.900 38.460 -0.078 0.000 1.176 206 Y HN 0.333 nan 8.280 nan 0.000 0.542 207 I N 1.105 121.595 120.570 -0.134 0.000 2.363 207 I HA 0.263 4.422 4.170 -0.019 0.000 0.292 207 I C 1.070 177.146 176.117 -0.068 0.000 1.075 207 I CA 0.025 61.237 61.300 -0.147 0.000 1.333 207 I CB 0.430 38.238 38.000 -0.321 0.000 1.415 207 I HN 0.258 nan 8.210 nan 0.000 0.502 208 G N 3.492 112.299 108.800 0.013 0.000 2.511 208 G HA2 0.208 4.157 3.960 -0.019 0.000 0.316 208 G HA3 0.208 4.157 3.960 -0.019 0.000 0.316 208 G C -0.059 174.875 174.900 0.057 0.000 1.210 208 G CA -0.308 44.817 45.100 0.042 0.000 0.969 208 G HN 0.576 nan 8.290 nan 0.000 0.492 209 D N -0.999 119.434 120.400 0.056 0.000 2.327 209 D HA 0.118 4.747 4.640 -0.019 0.000 0.205 209 D C 1.170 177.512 176.300 0.069 0.000 0.989 209 D CA 0.619 54.652 54.000 0.055 0.000 0.873 209 D CB 0.265 41.086 40.800 0.035 0.000 0.955 209 D HN 0.311 nan 8.370 nan 0.000 0.515 210 T N 2.393 117.001 114.554 0.091 0.000 2.851 210 T HA 0.270 4.609 4.350 -0.019 0.000 0.298 210 T C -2.465 172.304 174.700 0.116 0.000 0.977 210 T CA -1.423 60.732 62.100 0.092 0.000 1.126 210 T CB 1.354 70.285 68.868 0.104 0.000 0.916 210 T HN -0.106 nan 8.240 nan 0.000 0.529 211 P HA 0.222 nan 4.420 nan 0.000 0.267 211 P C -0.648 176.752 177.300 0.166 0.000 1.200 211 P CA -0.327 62.831 63.100 0.097 0.000 0.772 211 P CB 0.330 32.057 31.700 0.045 0.000 0.855 212 A N 1.672 124.611 122.820 0.198 0.000 3.215 212 A HA 0.428 4.737 4.320 -0.019 0.000 0.269 212 A C 0.293 178.042 177.584 0.274 0.000 1.517 212 A CA 0.148 52.390 52.037 0.340 0.000 1.221 212 A CB -0.801 18.388 19.000 0.315 0.000 1.160 212 A HN 0.385 nan 8.150 nan 0.000 0.620 213 S N -0.344 115.423 115.700 0.110 0.000 2.547 213 S HA 0.429 4.887 4.470 -0.019 0.000 0.281 213 S C 0.608 174.861 174.600 -0.577 0.000 1.118 213 S CA -0.534 57.610 58.200 -0.093 0.000 0.947 213 S CB 0.632 63.876 63.200 0.073 0.000 1.053 213 S HN 0.820 nan 8.310 nan 0.000 0.482 214 Y N 3.811 123.293 120.300 -1.363 0.000 2.403 214 Y HA 0.119 4.658 4.550 -0.018 0.000 0.291 214 Y C 1.512 176.994 175.900 -0.697 0.000 1.143 214 Y CA 1.290 58.463 58.100 -1.544 0.000 1.257 214 Y CB -0.254 37.013 38.460 -1.988 0.000 0.984 214 Y HN 0.597 nan 8.280 nan 0.000 0.550 215 K N 0.229 119.901 120.400 -1.213 0.000 2.228 215 K HA -0.049 4.260 4.320 -0.019 0.000 0.202 215 K C 1.465 177.823 176.600 -0.403 0.000 1.051 215 K CA 1.598 57.368 56.287 -0.862 0.000 0.960 215 K CB 0.068 32.113 32.500 -0.758 0.000 0.743 215 K HN 0.466 nan 8.250 nan 0.000 0.458 216 E N -0.303 119.724 120.200 -0.288 0.000 2.306 216 E HA 0.001 4.340 4.350 -0.019 0.000 0.201 216 E C -0.047 176.499 176.600 -0.091 0.000 0.874 216 E CA 0.072 56.384 56.400 -0.147 0.000 0.972 216 E CB 0.384 30.027 29.700 -0.094 0.000 0.957 216 E HN 0.085 nan 8.360 nan 0.000 0.492 217 N N 1.800 120.459 118.700 -0.069 0.000 2.699 217 N HA 0.059 4.787 4.740 -0.019 0.000 0.232 217 N C -1.423 174.128 175.510 0.070 0.000 1.027 217 N CA -0.220 52.806 53.050 -0.040 0.000 0.920 217 N CB 0.439 38.877 38.487 -0.083 0.000 1.148 217 N HN -0.082 nan 8.380 nan 0.000 0.509 218 E N 2.815 123.049 120.200 0.057 0.000 2.231 218 E HA 0.403 4.741 4.350 -0.019 0.000 0.277 218 E C -0.059 176.675 176.600 0.222 0.000 0.999 218 E CA -0.922 55.578 56.400 0.166 0.000 0.827 218 E CB 1.811 31.550 29.700 0.065 0.000 1.101 218 E HN 0.608 nan 8.360 nan 0.000 0.393 219 I N -1.589 119.203 120.570 0.370 0.000 2.693 219 I HA 0.435 4.594 4.170 -0.019 0.000 0.303 219 I C -0.176 176.094 176.117 0.255 0.000 1.025 219 I CA -0.683 60.800 61.300 0.304 0.000 1.086 219 I CB 2.040 40.249 38.000 0.348 0.000 1.268 219 I HN 0.372 nan 8.210 nan 0.000 0.440 220 D N 2.756 123.277 120.400 0.201 0.000 2.240 220 D HA 0.385 5.013 4.640 -0.019 0.000 0.206 220 D C 0.381 176.743 176.300 0.103 0.000 0.963 220 D CA 1.032 55.139 54.000 0.179 0.000 0.863 220 D CB 0.546 41.480 40.800 0.222 0.000 0.973 220 D HN 0.827 nan 8.370 nan 0.000 0.501 221 A N -1.255 121.575 122.820 0.016 0.000 2.564 221 A HA 0.512 4.820 4.320 -0.019 0.000 0.291 221 A C -1.701 175.829 177.584 -0.090 0.000 1.102 221 A CA -0.653 51.236 52.037 -0.247 0.000 0.660 221 A CB 1.223 19.698 19.000 -0.875 0.000 1.283 221 A HN 0.205 nan 8.150 nan 0.000 0.430 222 H N 0.174 118.999 119.070 -0.408 0.000 3.224 222 H HA 0.520 5.065 4.556 -0.019 0.000 0.331 222 H C -2.237 172.818 175.328 -0.455 0.000 1.002 222 H CA -0.201 55.703 56.048 -0.240 0.000 1.473 222 H CB 0.772 30.487 29.762 -0.078 0.000 1.830 222 H HN 0.460 nan 8.280 nan 0.000 0.485 223 F N 2.905 122.590 119.950 -0.441 0.000 2.458 223 F HA 0.286 4.802 4.527 -0.018 0.000 0.336 223 F C 0.359 175.919 175.800 -0.400 0.000 1.114 223 F CA -0.577 57.212 58.000 -0.352 0.000 0.987 223 F CB 1.937 40.797 39.000 -0.234 0.000 1.130 223 F HN 0.480 nan 8.300 nan 0.000 0.458 224 E N 3.620 123.748 120.200 -0.121 0.000 2.199 224 E HA 0.480 4.819 4.350 -0.019 0.000 0.265 224 E C -1.788 174.810 176.600 -0.003 0.000 0.882 224 E CA -1.032 55.332 56.400 -0.061 0.000 0.759 224 E CB 1.672 31.379 29.700 0.012 0.000 1.148 224 E HN 0.571 nan 8.360 nan 0.000 0.412 225 L N 5.170 126.403 121.223 0.017 0.000 2.289 225 L HA 0.480 4.809 4.340 -0.019 0.000 0.285 225 L C -1.298 175.613 176.870 0.069 0.000 1.049 225 L CA -0.115 54.751 54.840 0.044 0.000 0.804 225 L CB 1.132 43.203 42.059 0.019 0.000 1.195 225 L HN 0.640 nan 8.230 nan 0.000 0.428 226 H N 4.041 123.127 119.070 0.026 0.000 3.016 226 H HA 0.438 4.984 4.556 -0.018 0.000 0.362 226 H C -0.907 174.375 175.328 -0.077 0.000 1.233 226 H CA -0.578 55.456 56.048 -0.025 0.000 1.124 226 H CB 1.970 31.693 29.762 -0.066 0.000 1.850 226 H HN 0.744 nan 8.280 nan 0.000 0.549 227 I N -0.118 120.465 120.570 0.022 0.000 2.634 227 I HA 0.097 4.256 4.170 -0.019 0.000 0.284 227 I C 1.627 177.539 176.117 -0.341 0.000 1.124 227 I CA -0.074 61.164 61.300 -0.103 0.000 1.417 227 I CB 0.761 38.711 38.000 -0.083 0.000 1.396 227 I HN 0.679 nan 8.210 nan 0.000 0.571 228 E N 4.035 123.873 120.200 -0.603 0.000 2.114 228 E HA -0.309 4.029 4.350 -0.019 0.000 0.199 228 E C 0.498 176.723 176.600 -0.625 0.000 1.008 228 E CA 2.278 58.038 56.400 -1.068 0.000 0.810 228 E CB -0.047 29.378 29.700 -0.459 0.000 0.739 228 E HN 0.886 nan 8.360 nan 0.000 0.456 229 Q N -1.449 118.178 119.800 -0.289 0.000 2.481 229 Q HA -0.191 4.137 4.340 -0.019 0.000 0.272 229 Q C -0.133 175.797 176.000 -0.116 0.000 1.157 229 Q CA 0.413 56.120 55.803 -0.161 0.000 0.935 229 Q CB -2.078 26.573 28.738 -0.145 0.000 1.338 229 Q HN 0.372 nan 8.270 nan 0.000 0.494 230 G N -0.644 108.091 108.800 -0.110 0.000 2.684 230 G HA2 0.552 4.500 3.960 -0.019 0.000 0.290 230 G HA3 0.552 4.500 3.960 -0.019 0.000 0.290 230 G C -2.647 172.235 174.900 -0.029 0.000 1.425 230 G CA -0.809 44.265 45.100 -0.043 0.000 0.822 230 G HN -0.123 nan 8.290 nan 0.000 0.482 231 P HA 0.038 nan 4.420 nan 0.000 0.224 231 P C 1.871 179.178 177.300 0.013 0.000 1.157 231 P CA 0.401 63.501 63.100 0.000 0.000 0.799 231 P CB 0.484 32.186 31.700 0.003 0.000 0.809 232 I N -0.054 120.536 120.570 0.032 0.000 2.118 232 I HA -0.281 3.878 4.170 -0.019 0.000 0.241 232 I C 2.679 178.819 176.117 0.038 0.000 1.070 232 I CA 1.519 62.846 61.300 0.045 0.000 1.327 232 I CB -0.983 37.062 38.000 0.075 0.000 1.034 232 I HN -0.161 nan 8.210 nan 0.000 0.405 233 L N 0.203 121.449 121.223 0.039 0.000 1.989 233 L HA -0.261 4.068 4.340 -0.019 0.000 0.211 233 L C 2.707 179.579 176.870 0.003 0.000 1.071 233 L CA 1.781 56.633 54.840 0.020 0.000 0.749 233 L CB -0.818 41.249 42.059 0.015 0.000 0.890 233 L HN 0.329 nan 8.230 nan 0.000 0.431 234 E N 0.363 120.562 120.200 -0.002 0.000 2.097 234 E HA -0.322 4.017 4.350 -0.019 0.000 0.196 234 E C 1.713 178.318 176.600 0.008 0.000 1.000 234 E CA 2.045 58.446 56.400 0.000 0.000 0.804 234 E CB -0.005 29.697 29.700 0.002 0.000 0.740 234 E HN 0.483 nan 8.360 nan 0.000 0.454 235 D N -0.187 120.220 120.400 0.012 0.000 2.149 235 D HA -0.104 4.524 4.640 -0.019 0.000 0.201 235 D C 1.181 177.491 176.300 0.017 0.000 0.972 235 D CA 0.959 54.967 54.000 0.014 0.000 0.835 235 D CB 0.212 41.022 40.800 0.016 0.000 0.966 235 D HN 0.193 nan 8.370 nan 0.000 0.476 236 E N -0.338 119.873 120.200 0.019 0.000 2.444 236 E HA 0.090 4.429 4.350 -0.019 0.000 0.191 236 E C -0.273 176.337 176.600 0.017 0.000 1.041 236 E CA -0.098 56.315 56.400 0.021 0.000 0.883 236 E CB -0.020 29.696 29.700 0.028 0.000 1.024 236 E HN 0.311 nan 8.360 nan 0.000 0.470 237 N N 1.556 120.263 118.700 0.011 0.000 2.725 237 N HA -0.154 4.575 4.740 -0.019 0.000 0.249 237 N C -0.740 174.767 175.510 -0.004 0.000 1.103 237 N CA 0.732 53.786 53.050 0.007 0.000 0.707 237 N CB -0.364 38.133 38.487 0.015 0.000 1.043 237 N HN 0.077 nan 8.380 nan 0.000 0.553 238 K N -0.294 120.096 120.400 -0.016 0.000 2.106 238 K HA 0.669 4.978 4.320 -0.019 0.000 0.246 238 K C 0.876 177.420 176.600 -0.092 0.000 0.987 238 K CA 0.090 56.349 56.287 -0.046 0.000 0.904 238 K CB 1.518 33.999 32.500 -0.033 0.000 1.071 238 K HN 0.092 nan 8.250 nan 0.000 0.453 239 A N 0.948 123.660 122.820 -0.181 0.000 2.226 239 A HA 0.287 4.596 4.320 -0.019 0.000 0.207 239 A C 0.202 177.575 177.584 -0.353 0.000 1.293 239 A CA 0.220 52.089 52.037 -0.279 0.000 0.968 239 A CB 0.411 19.169 19.000 -0.403 0.000 1.044 239 A HN 0.512 nan 8.150 nan 0.000 0.493 240 I N -0.506 119.861 120.570 -0.338 0.000 2.569 240 I HA 0.540 4.699 4.170 -0.019 0.000 0.290 240 I C 0.118 176.140 176.117 -0.159 0.000 1.088 240 I CA -0.336 60.796 61.300 -0.279 0.000 1.047 240 I CB 2.233 39.987 38.000 -0.410 0.000 1.237 240 I HN 0.096 nan 8.210 nan 0.000 0.421 241 G N 6.675 115.438 108.800 -0.063 0.000 2.415 241 G HA2 0.622 4.570 3.960 -0.019 0.000 0.317 241 G HA3 0.622 4.570 3.960 -0.019 0.000 0.317 241 G C -0.419 174.396 174.900 -0.141 0.000 1.152 241 G CA -0.409 44.665 45.100 -0.042 0.000 0.956 241 G HN 0.511 nan 8.290 nan 0.000 0.458 242 I N 2.911 123.387 120.570 -0.157 0.000 2.347 242 I HA 0.034 4.193 4.170 -0.019 0.000 0.294 242 I C 0.153 176.141 176.117 -0.215 0.000 1.090 242 I CA -0.311 60.890 61.300 -0.165 0.000 1.314 242 I CB 1.070 39.001 38.000 -0.115 0.000 1.423 242 I HN 0.041 nan 8.210 nan 0.000 0.503 243 V N 5.864 125.595 119.914 -0.306 0.000 2.427 243 V HA 0.043 4.151 4.120 -0.019 0.000 0.268 243 V C 1.365 177.340 176.094 -0.199 0.000 1.046 243 V CA -0.022 62.053 62.300 -0.375 0.000 0.970 243 V CB 0.711 32.205 31.823 -0.550 0.000 1.001 243 V HN 0.894 nan 8.190 nan 0.000 0.476 244 T N 0.858 115.179 114.554 -0.389 0.000 3.044 244 T HA 0.482 4.820 4.350 -0.019 0.000 0.250 244 T C 0.756 174.982 174.700 -0.790 0.000 1.081 244 T CA 0.479 62.308 62.100 -0.451 0.000 1.040 244 T CB 0.466 69.032 68.868 -0.503 0.000 0.962 244 T HN 1.081 nan 8.240 nan 0.000 0.506 245 G N 0.490 108.620 108.800 -1.117 0.000 2.342 245 G HA2 0.445 4.393 3.960 -0.019 0.000 0.297 245 G HA3 0.445 4.393 3.960 -0.019 0.000 0.297 245 G C -1.803 172.683 174.900 -0.691 0.000 1.313 245 G CA -0.223 44.063 45.100 -1.357 0.000 0.830 245 G HN 0.832 nan 8.290 nan 0.000 0.506 246 V N -0.885 118.838 119.914 -0.318 0.000 2.495 246 V HA 0.754 4.862 4.120 -0.019 0.000 0.298 246 V C 0.129 176.458 176.094 0.392 0.000 1.031 246 V CA -0.613 61.781 62.300 0.157 0.000 0.871 246 V CB 1.296 33.181 31.823 0.103 0.000 0.988 246 V HN 0.918 nan 8.190 nan 0.000 0.432 247 Q N 3.508 123.557 119.800 0.415 0.000 2.304 247 Q HA 0.386 4.715 4.340 -0.019 0.000 0.315 247 Q C 0.678 176.757 176.000 0.131 0.000 1.075 247 Q CA 0.824 56.728 55.803 0.168 0.000 0.988 247 Q CB 0.826 29.632 28.738 0.113 0.000 1.146 247 Q HN 1.206 nan 8.270 nan 0.000 0.383 248 A N 3.389 126.237 122.820 0.047 0.000 2.425 248 A HA 0.342 4.651 4.320 -0.019 0.000 0.242 248 A C -0.890 176.770 177.584 0.127 0.000 1.077 248 A CA 0.062 52.106 52.037 0.013 0.000 0.781 248 A CB 0.135 19.120 19.000 -0.025 0.000 1.020 248 A HN 0.680 nan 8.150 nan 0.000 0.494 249 Y N -0.733 119.568 120.300 0.002 0.000 2.571 249 Y HA 0.687 5.226 4.550 -0.019 0.000 0.341 249 Y C -1.050 174.852 175.900 0.003 0.000 1.076 249 Y CA -1.653 56.478 58.100 0.052 0.000 1.029 249 Y CB 1.017 39.523 38.460 0.077 0.000 1.308 249 Y HN 0.697 nan 8.280 nan 0.000 0.461 250 N N 1.796 120.775 118.700 0.466 0.000 2.296 250 N HA 0.553 5.282 4.740 -0.019 0.000 0.294 250 N C -2.299 173.633 175.510 0.703 0.000 1.033 250 N CA -0.473 52.814 53.050 0.394 0.000 0.839 250 N CB 1.265 39.910 38.487 0.265 0.000 1.395 250 N HN 0.597 nan 8.380 nan 0.000 0.479 251 W N 2.238 123.733 121.300 0.324 0.000 2.532 251 W HA 0.482 5.129 4.660 -0.020 0.000 0.321 251 W C -0.126 176.494 176.519 0.168 0.000 1.037 251 W CA -0.616 56.855 57.345 0.211 0.000 1.220 251 W CB 1.082 30.626 29.460 0.141 0.000 1.361 251 W HN 0.507 nan 8.180 nan 0.000 0.468 252 Q N 1.805 121.826 119.800 0.369 0.000 2.399 252 Q HA 0.585 4.914 4.340 -0.019 0.000 0.276 252 Q C -1.129 174.944 176.000 0.122 0.000 1.098 252 Q CA -0.905 55.046 55.803 0.247 0.000 0.827 252 Q CB 2.709 31.627 28.738 0.301 0.000 1.386 252 Q HN 0.356 nan 8.270 nan 0.000 0.443 253 K N 1.431 121.869 120.400 0.063 0.000 2.545 253 K HA 0.526 4.834 4.320 -0.019 0.000 0.252 253 K C -1.869 174.681 176.600 -0.083 0.000 0.948 253 K CA -0.577 55.685 56.287 -0.042 0.000 0.827 253 K CB 1.519 34.014 32.500 -0.009 0.000 1.128 253 K HN 0.396 nan 8.250 nan 0.000 0.429 254 V N 3.719 123.458 119.914 -0.291 0.000 2.427 254 V HA 0.385 4.494 4.120 -0.019 0.000 0.286 254 V C -0.447 175.511 176.094 -0.227 0.000 1.034 254 V CA -0.442 61.696 62.300 -0.270 0.000 0.893 254 V CB 1.805 33.287 31.823 -0.568 0.000 0.982 254 V HN 0.885 nan 8.190 nan 0.000 0.452 255 T N 4.668 119.198 114.554 -0.039 0.000 2.770 255 T HA 0.513 4.852 4.350 -0.019 0.000 0.283 255 T C -0.378 174.296 174.700 -0.043 0.000 0.988 255 T CA -0.324 61.732 62.100 -0.074 0.000 0.957 255 T CB 1.468 70.262 68.868 -0.124 0.000 0.930 255 T HN 0.327 nan 8.240 nan 0.000 0.443 256 V N 5.001 124.885 119.914 -0.050 0.000 2.427 256 V HA 0.337 4.445 4.120 -0.019 0.000 0.286 256 V C -0.094 175.927 176.094 -0.121 0.000 1.034 256 V CA -0.836 61.478 62.300 0.024 0.000 0.893 256 V CB 0.899 32.765 31.823 0.072 0.000 0.982 256 V HN 0.825 nan 8.190 nan 0.000 0.452 257 H N 3.297 122.432 119.070 0.107 0.000 2.504 257 H HA 0.635 5.180 4.556 -0.020 0.000 0.322 257 H C 0.356 175.723 175.328 0.065 0.000 1.055 257 H CA 0.195 56.288 56.048 0.074 0.000 1.231 257 H CB 2.180 31.980 29.762 0.063 0.000 1.417 257 H HN 0.837 nan 8.280 nan 0.000 0.472 258 G N 1.529 110.420 108.800 0.151 0.000 3.291 258 G HA2 0.451 4.400 3.960 -0.019 0.000 0.173 258 G HA3 0.451 4.400 3.960 -0.019 0.000 0.173 258 G C -1.061 173.891 174.900 0.087 0.000 1.099 258 G CA -0.331 44.831 45.100 0.103 0.000 0.794 258 G HN 0.406 nan 8.290 nan 0.000 0.651 259 V N 0.709 120.659 119.914 0.060 0.000 2.525 259 V HA 0.614 4.723 4.120 -0.019 0.000 0.299 259 V C 0.506 176.620 176.094 0.033 0.000 1.034 259 V CA -0.397 61.931 62.300 0.048 0.000 0.863 259 V CB 1.304 33.151 31.823 0.040 0.000 0.999 259 V HN 0.987 nan 8.190 nan 0.000 0.423 260 G N 3.606 112.425 108.800 0.033 0.000 2.356 260 G HA2 0.589 4.537 3.960 -0.019 0.000 0.273 260 G HA3 0.589 4.537 3.960 -0.019 0.000 0.273 260 G C -0.084 174.826 174.900 0.017 0.000 1.213 260 G CA 0.623 45.735 45.100 0.020 0.000 0.955 260 G HN 1.226 nan 8.290 nan 0.000 0.454 261 A N 2.904 125.728 122.820 0.006 0.000 2.572 261 A HA 0.601 4.910 4.320 -0.019 0.000 0.295 261 A C -0.399 177.195 177.584 0.017 0.000 1.072 261 A CA -0.800 51.249 52.037 0.020 0.000 0.691 261 A CB 1.066 20.075 19.000 0.016 0.000 1.291 261 A HN 0.855 nan 8.150 nan 0.000 0.404 262 H N 1.535 120.579 119.070 -0.044 0.000 3.001 262 H HA 0.234 4.778 4.556 -0.019 0.000 0.334 262 H C 1.201 176.481 175.328 -0.080 0.000 1.034 262 H CA 0.990 57.005 56.048 -0.055 0.000 1.420 262 H CB 1.345 31.078 29.762 -0.048 0.000 1.405 262 H HN 0.724 nan 8.280 nan 0.000 0.593 263 A N 3.830 126.464 122.820 -0.310 0.000 2.235 263 A HA 0.044 4.353 4.320 -0.019 0.000 0.208 263 A C 2.061 179.621 177.584 -0.040 0.000 1.172 263 A CA 0.863 52.795 52.037 -0.176 0.000 0.786 263 A CB -0.120 18.741 19.000 -0.231 0.000 0.804 263 A HN 0.810 nan 8.150 nan 0.000 0.479 264 G N -0.985 107.998 108.800 0.306 0.000 2.651 264 G HA2 0.056 4.005 3.960 -0.019 0.000 0.207 264 G HA3 0.056 4.005 3.960 -0.019 0.000 0.207 264 G C 1.530 176.470 174.900 0.067 0.000 1.131 264 G CA 1.259 46.478 45.100 0.199 0.000 0.816 264 G HN 0.605 nan 8.290 nan 0.000 0.534 265 T N -1.385 113.212 114.554 0.071 0.000 3.065 265 T HA 0.153 4.492 4.350 -0.019 0.000 0.252 265 T C 0.736 175.412 174.700 -0.040 0.000 1.099 265 T CA 0.542 62.601 62.100 -0.068 0.000 1.063 265 T CB 0.058 68.826 68.868 -0.166 0.000 0.948 265 T HN -0.025 nan 8.240 nan 0.000 0.506 266 T N 5.469 120.009 114.554 -0.024 0.000 2.753 266 T HA 0.486 4.825 4.350 -0.019 0.000 0.297 266 T C -2.627 171.998 174.700 -0.126 0.000 0.981 266 T CA -1.196 60.872 62.100 -0.054 0.000 0.956 266 T CB 1.502 70.350 68.868 -0.033 0.000 0.936 266 T HN 0.287 nan 8.240 nan 0.000 0.463 267 P HA 0.178 nan 4.420 nan 0.000 0.279 267 P C 0.395 177.653 177.300 -0.070 0.000 1.252 267 P CA -0.736 62.288 63.100 -0.128 0.000 0.811 267 P CB 1.166 32.852 31.700 -0.023 0.000 1.035 268 W N 1.774 123.078 121.300 0.006 0.000 2.262 268 W HA -0.279 4.370 4.660 -0.019 0.000 0.331 268 W C 2.596 179.118 176.519 0.005 0.000 1.315 268 W CA 1.743 59.090 57.345 0.003 0.000 1.302 268 W CB -0.786 28.675 29.460 0.001 0.000 1.128 268 W HN 0.426 nan 8.180 nan 0.000 0.482 269 R N 0.611 121.270 120.500 0.266 0.000 2.328 269 R HA -0.052 4.277 4.340 -0.019 0.000 0.207 269 R C 1.048 177.410 176.300 0.103 0.000 1.056 269 R CA 1.197 57.391 56.100 0.156 0.000 1.016 269 R CB -0.736 29.632 30.300 0.114 0.000 0.872 269 R HN 0.342 nan 8.270 nan 0.000 0.471 270 L N 1.273 122.548 121.223 0.086 0.000 3.184 270 L HA 0.314 4.643 4.340 -0.019 0.000 0.283 270 L C -0.040 176.856 176.870 0.042 0.000 1.218 270 L CA -0.566 54.305 54.840 0.052 0.000 1.028 270 L CB 0.417 42.496 42.059 0.032 0.000 1.400 270 L HN 0.098 nan 8.230 nan 0.000 0.591 271 R N 0.461 120.995 120.500 0.057 0.000 2.532 271 R HA 0.534 4.862 4.340 -0.019 0.000 0.272 271 R C -0.470 175.868 176.300 0.063 0.000 1.032 271 R CA -0.708 55.417 56.100 0.042 0.000 1.089 271 R CB 1.060 31.371 30.300 0.019 0.000 1.098 271 R HN -0.060 nan 8.270 nan 0.000 0.526 272 K N 1.304 121.734 120.400 0.050 0.000 2.753 272 K HA 0.095 4.403 4.320 -0.019 0.000 0.185 272 K C -1.326 175.304 176.600 0.050 0.000 1.071 272 K CA -0.459 55.862 56.287 0.058 0.000 0.999 272 K CB 0.979 33.514 32.500 0.058 0.000 1.244 272 K HN 0.500 nan 8.250 nan 0.000 0.594 273 D N 1.396 121.826 120.400 0.051 0.000 2.336 273 D HA 0.150 4.779 4.640 -0.019 0.000 0.249 273 D C 0.831 177.146 176.300 0.026 0.000 1.213 273 D CA -0.115 53.905 54.000 0.034 0.000 0.870 273 D CB 1.457 42.284 40.800 0.045 0.000 1.076 273 D HN 0.515 nan 8.370 nan 0.000 0.483 274 A N 4.011 126.843 122.820 0.019 0.000 2.066 274 A HA -0.103 4.206 4.320 -0.019 0.000 0.218 274 A C 1.780 179.354 177.584 -0.015 0.000 1.157 274 A CA 0.534 52.579 52.037 0.013 0.000 0.670 274 A CB -0.162 18.850 19.000 0.020 0.000 0.804 274 A HN 0.562 nan 8.150 nan 0.000 0.453 275 L N -0.959 120.251 121.223 -0.022 0.000 2.202 275 L HA 0.279 4.608 4.340 -0.019 0.000 0.205 275 L C 1.012 177.840 176.870 -0.070 0.000 1.083 275 L CA 0.613 55.422 54.840 -0.051 0.000 0.790 275 L CB -0.556 41.480 42.059 -0.039 0.000 0.942 275 L HN 0.379 nan 8.230 nan 0.000 0.452 279 S N 2.162 117.675 115.700 -0.310 0.000 2.353 279 S HA 0.009 4.468 4.470 -0.019 0.000 0.222 279 S C 1.063 175.543 174.600 -0.201 0.000 1.035 279 S CA 1.239 59.296 58.200 -0.240 0.000 1.025 279 S CB -0.240 62.875 63.200 -0.141 0.000 0.902 279 S HN 0.413 nan 8.310 nan 0.000 0.440 283 V N 1.870 121.768 119.914 -0.027 0.000 2.332 283 V HA -0.303 3.805 4.120 -0.019 0.000 0.248 283 V C 2.682 178.780 176.094 0.006 0.000 1.055 283 V CA 2.554 64.856 62.300 0.002 0.000 1.038 283 V CB -1.159 30.654 31.823 -0.015 0.000 0.651 283 V HN 0.533 nan 8.190 nan 0.000 0.450 284 A N 0.200 123.028 122.820 0.014 0.000 1.877 284 A HA -0.115 4.194 4.320 -0.019 0.000 0.216 284 A C 2.422 180.016 177.584 0.017 0.000 1.186 284 A CA 2.192 54.260 52.037 0.052 0.000 0.620 284 A CB -0.862 18.220 19.000 0.138 0.000 0.822 284 A HN 0.605 nan 8.150 nan 0.000 0.443 285 A N -1.034 121.749 122.820 -0.063 0.000 2.015 285 A HA -0.050 4.259 4.320 -0.019 0.000 0.219 285 A C 2.429 179.847 177.584 -0.276 0.000 1.163 285 A CA 2.066 53.921 52.037 -0.302 0.000 0.646 285 A CB -0.700 17.743 19.000 -0.929 0.000 0.806 285 A HN 0.572 nan 8.150 nan 0.000 0.448 286 S N -0.901 114.713 115.700 -0.142 0.000 2.395 286 S HA -0.112 4.347 4.470 -0.019 0.000 0.225 286 S C 1.866 176.534 174.600 0.112 0.000 1.027 286 S CA 1.382 59.661 58.200 0.132 0.000 0.965 286 S CB -0.224 63.103 63.200 0.211 0.000 0.812 286 S HN 0.620 nan 8.310 nan 0.000 0.482 287 E N 0.589 120.826 120.200 0.061 0.000 2.077 287 E HA -0.054 4.284 4.350 -0.019 0.000 0.193 287 E C 1.871 178.515 176.600 0.073 0.000 0.989 287 E CA 1.410 57.844 56.400 0.056 0.000 0.800 287 E CB -0.191 29.528 29.700 0.032 0.000 0.746 287 E HN 0.549 nan 8.360 nan 0.000 0.452 288 I N 0.514 121.131 120.570 0.078 0.000 2.163 288 I HA -0.324 3.834 4.170 -0.019 0.000 0.243 288 I C 2.342 178.588 176.117 0.216 0.000 1.085 288 I CA 1.228 62.604 61.300 0.126 0.000 1.347 288 I CB -0.258 37.779 38.000 0.062 0.000 1.044 288 I HN 0.145 nan 8.210 nan 0.000 0.408 289 A N -0.274 122.684 122.820 0.229 0.000 1.877 289 A HA -0.295 4.013 4.320 -0.019 0.000 0.216 289 A C 2.262 179.980 177.584 0.224 0.000 1.186 289 A CA 1.800 54.009 52.037 0.286 0.000 0.620 289 A CB -0.753 18.474 19.000 0.377 0.000 0.822 289 A HN 0.464 nan 8.150 nan 0.000 0.443 290 Q N -1.018 118.881 119.800 0.164 0.000 2.135 290 Q HA -0.176 4.153 4.340 -0.019 0.000 0.204 290 Q C 2.442 178.487 176.000 0.075 0.000 0.981 290 Q CA 1.429 57.299 55.803 0.112 0.000 0.856 290 Q CB -0.149 28.638 28.738 0.082 0.000 0.902 290 Q HN 0.575 nan 8.270 nan 0.000 0.425 291 R N -0.354 120.173 120.500 0.045 0.000 2.080 291 R HA -0.137 4.192 4.340 -0.019 0.000 0.236 291 R C 1.664 177.894 176.300 -0.117 0.000 1.137 291 R CA 1.258 57.318 56.100 -0.067 0.000 0.943 291 R CB -0.185 30.028 30.300 -0.144 0.000 0.846 291 R HN 0.448 nan 8.270 nan 0.000 0.431 292 H N -0.310 118.776 119.070 0.027 0.000 2.543 292 H HA 0.019 4.561 4.556 -0.023 0.000 0.269 292 H C 0.319 175.706 175.328 0.099 0.000 1.005 292 H CA 0.142 56.198 56.048 0.013 0.000 1.146 292 H CB -0.298 29.433 29.762 -0.052 0.000 1.353 292 H HN 0.399 nan 8.280 nan 0.000 0.595 293 N N 0.417 119.231 118.700 0.191 0.000 2.754 293 N HA -0.135 4.593 4.740 -0.019 0.000 0.248 293 N C 0.308 175.955 175.510 0.228 0.000 1.093 293 N CA 0.154 53.307 53.050 0.171 0.000 0.699 293 N CB -0.673 37.891 38.487 0.129 0.000 1.016 293 N HN 0.466 nan 8.380 nan 0.000 0.552 294 G N -0.117 108.875 108.800 0.321 0.000 2.971 294 G HA2 0.747 4.695 3.960 -0.019 0.000 0.235 294 G HA3 0.747 4.695 3.960 -0.019 0.000 0.235 294 G C -0.569 174.461 174.900 0.217 0.000 1.351 294 G CA -0.603 44.698 45.100 0.334 0.000 1.039 294 G HN 0.129 nan 8.290 nan 0.000 0.563 295 L N -0.301 121.062 121.223 0.233 0.000 2.386 295 L HA 0.600 4.929 4.340 -0.019 0.000 0.271 295 L C -1.401 175.633 176.870 0.274 0.000 0.993 295 L CA -0.720 54.237 54.840 0.195 0.000 0.819 295 L CB 2.389 44.511 42.059 0.106 0.000 1.294 295 L HN 0.519 nan 8.230 nan 0.000 0.414 296 F N 1.367 121.342 119.950 0.043 0.000 2.556 296 F HA 0.733 5.250 4.527 -0.017 0.000 0.314 296 F C -0.836 174.876 175.800 -0.146 0.000 1.106 296 F CA -0.070 57.849 58.000 -0.135 0.000 0.911 296 F CB 2.190 41.069 39.000 -0.203 0.000 1.190 296 F HN 0.315 nan 8.300 nan 0.000 0.448 297 T N 5.203 118.961 114.554 -1.328 0.000 2.886 297 T HA 0.327 4.666 4.350 -0.019 0.000 0.292 297 T C -1.649 172.273 174.700 -1.297 0.000 1.012 297 T CA -0.527 60.901 62.100 -1.121 0.000 0.982 297 T CB 1.218 69.765 68.868 -0.534 0.000 1.018 297 T HN 0.808 nan 8.240 nan 0.000 0.451 298 C N 2.892 121.681 119.300 -0.853 0.000 2.251 298 C HA 0.756 5.205 4.460 -0.019 0.000 0.323 298 C C 1.529 176.372 174.990 -0.245 0.000 1.241 298 C CA -0.146 58.650 59.018 -0.370 0.000 1.601 298 C CB -1.041 26.686 27.740 -0.022 0.000 2.251 298 C HN 1.126 nan 8.230 nan 0.000 0.488 299 G N 4.743 113.400 108.800 -0.238 0.000 2.939 299 G HA2 0.301 4.250 3.960 -0.019 0.000 0.216 299 G HA3 0.301 4.250 3.960 -0.019 0.000 0.216 299 G C 0.187 175.004 174.900 -0.139 0.000 1.125 299 G CA 0.181 45.157 45.100 -0.206 0.000 0.766 299 G HN 0.670 nan 8.290 nan 0.000 0.541 300 I N 0.697 121.209 120.570 -0.097 0.000 2.534 300 I HA 0.530 4.688 4.170 -0.019 0.000 0.288 300 I C -1.444 174.691 176.117 0.029 0.000 1.077 300 I CA -0.751 60.519 61.300 -0.050 0.000 1.051 300 I CB 2.647 40.606 38.000 -0.068 0.000 1.234 300 I HN -0.075 nan 8.210 nan 0.000 0.425 301 I N 5.533 126.120 120.570 0.027 0.000 2.769 301 I HA 0.510 4.668 4.170 -0.019 0.000 0.298 301 I C -1.762 174.380 176.117 0.042 0.000 1.128 301 I CA -0.210 61.132 61.300 0.070 0.000 1.031 301 I CB 2.268 40.286 38.000 0.030 0.000 1.235 301 I HN 0.496 nan 8.210 nan 0.000 0.423 302 D N 5.804 126.239 120.400 0.059 0.000 2.977 302 D HA 0.514 5.143 4.640 -0.019 0.000 0.220 302 D C -1.445 174.891 176.300 0.060 0.000 1.267 302 D CA -0.331 53.693 54.000 0.040 0.000 0.884 302 D CB 2.370 43.171 40.800 0.001 0.000 1.667 302 D HN 0.580 nan 8.370 nan 0.000 0.536 303 A N 2.094 124.970 122.820 0.094 0.000 2.337 303 A HA 0.689 4.998 4.320 -0.019 0.000 0.329 303 A C -0.429 177.228 177.584 0.121 0.000 1.146 303 A CA -0.589 51.506 52.037 0.097 0.000 0.800 303 A CB 1.426 20.481 19.000 0.092 0.000 1.220 303 A HN 0.379 nan 8.150 nan 0.000 0.472 304 K N 2.105 122.550 120.400 0.076 0.000 2.259 304 K HA 0.541 4.850 4.320 -0.019 0.000 0.249 304 K C -2.110 174.527 176.600 0.062 0.000 0.942 304 K CA -1.877 54.456 56.287 0.077 0.000 0.816 304 K CB 2.157 34.685 32.500 0.047 0.000 1.155 304 K HN 0.420 nan 8.250 nan 0.000 0.428 305 P HA -0.029 nan 4.420 nan 0.000 0.255 305 P C -0.955 176.440 177.300 0.160 0.000 1.248 305 P CA 0.136 63.285 63.100 0.081 0.000 0.807 305 P CB 0.074 31.804 31.700 0.049 0.000 1.150 306 Y N -0.661 119.625 120.300 -0.024 0.000 2.991 306 Y HA -0.187 4.351 4.550 -0.019 0.000 0.124 306 Y C -1.029 174.851 175.900 -0.033 0.000 2.010 306 Y CA 0.221 58.304 58.100 -0.027 0.000 1.007 306 Y CB -2.069 36.379 38.460 -0.021 0.000 1.603 306 Y HN -0.043 nan 8.280 nan 0.000 0.346 307 S N 1.447 117.032 115.700 -0.193 0.000 2.541 307 S HA 0.533 4.992 4.470 -0.019 0.000 0.271 307 S C 0.474 174.929 174.600 -0.243 0.000 1.133 307 S CA -0.386 57.690 58.200 -0.207 0.000 0.876 307 S CB 2.090 65.224 63.200 -0.110 0.000 1.105 307 S HN 0.232 nan 8.310 nan 0.000 0.470 308 V N 2.430 122.208 119.914 -0.227 0.000 2.392 308 V HA -0.145 3.964 4.120 -0.019 0.000 0.249 308 V C 1.665 177.648 176.094 -0.185 0.000 1.059 308 V CA 2.154 64.335 62.300 -0.199 0.000 1.051 308 V CB -0.531 31.200 31.823 -0.154 0.000 0.658 308 V HN 0.901 nan 8.190 nan 0.000 0.455 309 N N -0.763 117.814 118.700 -0.204 0.000 2.282 309 N HA 0.211 4.940 4.740 -0.019 0.000 0.240 309 N C -0.356 174.947 175.510 -0.345 0.000 1.182 309 N CA -0.069 52.814 53.050 -0.278 0.000 0.874 309 N CB 0.268 38.567 38.487 -0.313 0.000 1.126 309 N HN 0.429 nan 8.380 nan 0.000 0.516 310 I N 1.066 121.502 120.570 -0.224 0.000 2.465 310 I HA 0.373 4.532 4.170 -0.019 0.000 0.291 310 I C 0.065 176.110 176.117 -0.121 0.000 1.014 310 I CA -1.056 60.142 61.300 -0.169 0.000 1.093 310 I CB 2.221 40.160 38.000 -0.102 0.000 1.267 310 I HN -0.150 nan 8.210 nan 0.000 0.431 311 I N 8.097 128.608 120.570 -0.099 0.000 2.668 311 I HA 0.050 4.208 4.170 -0.019 0.000 0.285 311 I C -2.050 174.046 176.117 -0.035 0.000 1.168 311 I CA -1.174 60.085 61.300 -0.068 0.000 1.424 311 I CB 0.059 38.025 38.000 -0.056 0.000 1.377 311 I HN 0.241 nan 8.210 nan 0.000 0.560 312 P HA 0.034 nan 4.420 nan 0.000 0.267 312 P C 0.677 177.985 177.300 0.013 0.000 1.209 312 P CA 0.111 63.210 63.100 -0.002 0.000 0.763 312 P CB 0.763 32.463 31.700 -0.000 0.000 0.816 313 G N 2.380 111.195 108.800 0.025 0.000 3.088 313 G HA2 0.025 3.973 3.960 -0.019 0.000 0.217 313 G HA3 0.025 3.973 3.960 -0.019 0.000 0.217 313 G C 0.108 175.038 174.900 0.049 0.000 1.159 313 G CA 0.184 45.310 45.100 0.042 0.000 0.760 313 G HN 0.542 nan 8.290 nan 0.000 0.550 314 E N -0.349 119.866 120.200 0.025 0.000 2.321 314 E HA 0.490 4.829 4.350 -0.019 0.000 0.281 314 E C -1.919 174.676 176.600 -0.009 0.000 0.910 314 E CA -0.540 55.850 56.400 -0.018 0.000 0.770 314 E CB 2.539 32.231 29.700 -0.012 0.000 1.225 314 E HN -0.109 nan 8.360 nan 0.000 0.417 315 V N 2.565 122.468 119.914 -0.019 0.000 2.760 315 V HA 0.500 4.609 4.120 -0.019 0.000 0.309 315 V C -0.745 175.390 176.094 0.068 0.000 1.077 315 V CA -0.728 61.597 62.300 0.042 0.000 0.910 315 V CB 2.197 34.058 31.823 0.064 0.000 1.008 315 V HN 0.684 nan 8.190 nan 0.000 0.424 316 S N 4.832 120.582 115.700 0.084 0.000 2.473 316 S HA 0.876 5.335 4.470 -0.019 0.000 0.307 316 S C -0.785 173.925 174.600 0.182 0.000 1.094 316 S CA -0.507 57.734 58.200 0.070 0.000 1.070 316 S CB 1.171 64.374 63.200 0.004 0.000 1.019 316 S HN 0.676 nan 8.310 nan 0.000 0.480 317 F N -0.403 119.537 119.950 -0.018 0.000 2.626 317 F HA 0.851 5.366 4.527 -0.020 0.000 0.311 317 F C -0.151 175.654 175.800 0.008 0.000 1.088 317 F CA -1.039 56.950 58.000 -0.018 0.000 0.949 317 F CB 0.987 39.975 39.000 -0.020 0.000 1.322 317 F HN 0.473 nan 8.300 nan 0.000 0.461 318 T N 0.400 114.973 114.554 0.033 0.000 2.945 318 T HA 0.806 5.145 4.350 -0.019 0.000 0.286 318 T C -1.119 173.583 174.700 0.004 0.000 1.025 318 T CA -0.747 61.311 62.100 -0.069 0.000 1.039 318 T CB 1.755 70.553 68.868 -0.118 0.000 1.068 318 T HN 0.661 nan 8.240 nan 0.000 0.497 319 L N 2.067 123.292 121.223 0.003 0.000 2.381 319 L HA 0.503 4.831 4.340 -0.019 0.000 0.274 319 L C -0.535 176.275 176.870 -0.099 0.000 0.988 319 L CA -0.549 54.320 54.840 0.049 0.000 0.824 319 L CB 1.975 44.220 42.059 0.310 0.000 1.263 319 L HN 0.734 nan 8.230 nan 0.000 0.410 320 D N 3.078 123.254 120.400 -0.374 0.000 2.460 320 D HA 0.338 4.967 4.640 -0.019 0.000 0.232 320 D C -1.229 175.028 176.300 -0.072 0.000 1.079 320 D CA -0.144 53.725 54.000 -0.218 0.000 0.864 320 D CB 0.555 41.071 40.800 -0.473 0.000 1.048 320 D HN 0.177 nan 8.370 nan 0.000 0.523 321 F N 2.366 122.509 119.950 0.322 0.000 2.422 321 F HA 0.531 5.052 4.527 -0.010 0.000 0.333 321 F C 0.886 176.854 175.800 0.281 0.000 1.095 321 F CA -0.715 57.468 58.000 0.304 0.000 1.038 321 F CB 1.683 40.845 39.000 0.270 0.000 1.156 321 F HN 0.040 nan 8.300 nan 0.000 0.483 322 R N 1.726 122.486 120.500 0.432 0.000 2.626 322 R HA 0.428 4.757 4.340 -0.019 0.000 0.274 322 R C -1.762 174.694 176.300 0.259 0.000 1.031 322 R CA -0.827 55.459 56.100 0.309 0.000 0.898 322 R CB 1.838 32.277 30.300 0.231 0.000 1.222 322 R HN 0.699 nan 8.270 nan 0.000 0.455 323 H N 2.715 121.809 119.070 0.039 0.000 3.140 323 H HA 0.138 4.687 4.556 -0.013 0.000 0.336 323 H C -2.453 172.724 175.328 -0.252 0.000 1.142 323 H CA -1.463 54.531 56.048 -0.091 0.000 1.308 323 H CB 2.523 32.241 29.762 -0.074 0.000 1.970 323 H HN 0.275 nan 8.280 nan 0.000 0.521 324 P HA -0.153 nan 4.420 nan 0.000 0.217 324 P C 0.274 177.308 177.300 -0.442 0.000 1.151 324 P CA 1.278 63.717 63.100 -1.101 0.000 0.849 324 P CB 0.282 30.948 31.700 -1.723 0.000 0.787 325 S N -0.990 114.777 115.700 0.111 0.000 2.462 325 S HA 0.143 4.602 4.470 -0.019 0.000 0.294 325 S C 0.977 175.570 174.600 -0.011 0.000 1.144 325 S CA -0.748 57.479 58.200 0.044 0.000 1.088 325 S CB 0.302 63.523 63.200 0.035 0.000 1.009 325 S HN -0.107 nan 8.310 nan 0.000 0.484 326 D N 3.217 123.595 120.400 -0.037 0.000 2.117 326 D HA -0.116 4.513 4.640 -0.019 0.000 0.197 326 D C 1.150 177.393 176.300 -0.096 0.000 0.987 326 D CA 1.351 55.314 54.000 -0.062 0.000 0.829 326 D CB -0.028 40.739 40.800 -0.056 0.000 0.961 326 D HN 0.692 nan 8.370 nan 0.000 0.460 327 D N 0.393 120.737 120.400 -0.094 0.000 2.117 327 D HA -0.103 4.526 4.640 -0.019 0.000 0.197 327 D C 2.297 178.487 176.300 -0.182 0.000 0.987 327 D CA 0.592 54.523 54.000 -0.115 0.000 0.829 327 D CB 0.048 40.798 40.800 -0.085 0.000 0.961 327 D HN 0.108 nan 8.370 nan 0.000 0.460 328 V N 1.439 121.206 119.914 -0.245 0.000 2.358 328 V HA -0.194 3.915 4.120 -0.019 0.000 0.246 328 V C 2.486 178.314 176.094 -0.443 0.000 1.047 328 V CA 0.774 62.822 62.300 -0.421 0.000 1.035 328 V CB -0.426 30.943 31.823 -0.758 0.000 0.658 328 V HN 0.108 nan 8.190 nan 0.000 0.452 329 L N 1.165 122.196 121.223 -0.320 0.000 2.043 329 L HA -0.195 4.134 4.340 -0.019 0.000 0.212 329 L C 2.450 179.169 176.870 -0.251 0.000 1.075 329 L CA 2.499 57.214 54.840 -0.208 0.000 0.752 329 L CB -1.081 40.931 42.059 -0.080 0.000 0.891 329 L HN 0.270 nan 8.230 nan 0.000 0.432 330 A N -2.012 120.676 122.820 -0.219 0.000 1.930 330 A HA -0.056 4.253 4.320 -0.019 0.000 0.217 330 A C 1.548 178.976 177.584 -0.259 0.000 1.175 330 A CA 1.430 53.343 52.037 -0.207 0.000 0.627 330 A CB -0.977 17.933 19.000 -0.150 0.000 0.815 330 A HN 0.487 nan 8.150 nan 0.000 0.443 334 K N 1.664 121.893 120.400 -0.285 0.000 2.097 334 K HA -0.139 4.170 4.320 -0.019 0.000 0.206 334 K C 1.391 177.875 176.600 -0.193 0.000 1.049 334 K CA 1.919 58.088 56.287 -0.196 0.000 0.933 334 K CB 0.191 32.597 32.500 -0.157 0.000 0.717 334 K HN 0.385 nan 8.250 nan 0.000 0.442 335 E N 0.068 120.131 120.200 -0.229 0.000 2.072 335 E HA -0.115 4.224 4.350 -0.019 0.000 0.190 335 E C 2.079 178.539 176.600 -0.234 0.000 0.982 335 E CA 0.845 57.140 56.400 -0.174 0.000 0.803 335 E CB -0.094 29.533 29.700 -0.122 0.000 0.755 335 E HN 0.405 nan 8.360 nan 0.000 0.453 336 A N 1.920 124.518 122.820 -0.369 0.000 1.883 336 A HA -0.164 4.145 4.320 -0.019 0.000 0.217 336 A C 2.454 179.588 177.584 -0.750 0.000 1.186 336 A CA 1.960 53.632 52.037 -0.609 0.000 0.624 336 A CB -0.717 17.893 19.000 -0.649 0.000 0.822 336 A HN 0.285 nan 8.150 nan 0.000 0.444 337 A N -0.280 122.278 122.820 -0.437 0.000 1.940 337 A HA 0.130 4.439 4.320 -0.019 0.000 0.219 337 A C 2.497 180.056 177.584 -0.042 0.000 1.176 337 A CA 2.207 54.139 52.037 -0.174 0.000 0.631 337 A CB -0.994 17.971 19.000 -0.058 0.000 0.814 337 A HN 1.103 nan 8.150 nan 0.000 0.446 338 A N -0.811 121.960 122.820 -0.083 0.000 1.902 338 A HA -0.143 4.166 4.320 -0.019 0.000 0.217 338 A C 2.040 179.633 177.584 0.015 0.000 1.181 338 A CA 1.774 53.801 52.037 -0.017 0.000 0.623 338 A CB -0.415 18.563 19.000 -0.036 0.000 0.818 338 A HN 0.415 nan 8.150 nan 0.000 0.443 339 E N -0.220 119.958 120.200 -0.037 0.000 2.051 339 E HA -0.120 4.219 4.350 -0.019 0.000 0.192 339 E C 1.840 178.565 176.600 0.208 0.000 0.991 339 E CA 0.993 57.424 56.400 0.052 0.000 0.799 339 E CB -0.450 29.266 29.700 0.026 0.000 0.748 339 E HN 0.776 nan 8.360 nan 0.000 0.449 340 F N 0.991 120.914 119.950 -0.045 0.000 2.171 340 F HA -0.191 4.328 4.527 -0.012 0.000 0.300 340 F C 2.074 177.860 175.800 -0.025 0.000 1.090 340 F CA 0.418 58.321 58.000 -0.161 0.000 1.293 340 F CB 0.024 38.776 39.000 -0.414 0.000 1.013 340 F HN 0.000 nan 8.300 nan 0.000 0.486 341 D N 0.022 120.620 120.400 0.330 0.000 2.178 341 D HA -0.151 4.478 4.640 -0.019 0.000 0.201 341 D C 2.142 178.555 176.300 0.188 0.000 0.980 341 D CA 0.832 55.018 54.000 0.310 0.000 0.842 341 D CB -0.374 40.558 40.800 0.219 0.000 0.948 341 D HN 0.223 nan 8.370 nan 0.000 0.472 342 R N -0.041 120.543 120.500 0.140 0.000 2.055 342 R HA -0.063 4.266 4.340 -0.019 0.000 0.226 342 R C 2.092 178.442 176.300 0.083 0.000 1.135 342 R CA 0.443 56.599 56.100 0.093 0.000 0.959 342 R CB -0.229 30.114 30.300 0.072 0.000 0.854 342 R HN 0.043 nan 8.270 nan 0.000 0.431 343 L N 1.155 122.428 121.223 0.084 0.000 2.046 343 L HA -0.150 4.179 4.340 -0.019 0.000 0.208 343 L C 2.308 179.200 176.870 0.038 0.000 1.077 343 L CA 1.329 56.196 54.840 0.044 0.000 0.747 343 L CB -0.775 41.296 42.059 0.021 0.000 0.896 343 L HN 0.240 nan 8.230 nan 0.000 0.432 344 I N -0.691 119.916 120.570 0.061 0.000 2.530 344 I HA -0.265 3.894 4.170 -0.019 0.000 0.257 344 I C 2.043 178.218 176.117 0.095 0.000 1.179 344 I CA 1.447 62.801 61.300 0.091 0.000 1.440 344 I CB -0.201 37.925 38.000 0.209 0.000 1.087 344 I HN 0.154 nan 8.210 nan 0.000 0.440 345 K N 0.022 120.474 120.400 0.086 0.000 2.374 345 K HA 0.274 4.583 4.320 -0.019 0.000 0.196 345 K C 0.196 176.827 176.600 0.050 0.000 1.023 345 K CA 0.141 56.471 56.287 0.070 0.000 1.103 345 K CB 0.470 33.012 32.500 0.070 0.000 0.848 345 K HN 0.277 nan 8.250 nan 0.000 0.528 346 I N 2.113 122.708 120.570 0.042 0.000 2.287 346 I HA 0.103 4.262 4.170 -0.019 0.000 0.290 346 I C -0.713 175.420 176.117 0.027 0.000 1.069 346 I CA -0.473 60.844 61.300 0.028 0.000 1.237 346 I CB 0.278 38.289 38.000 0.019 0.000 1.418 346 I HN 0.005 nan 8.210 nan 0.000 0.481 347 N N 3.556 122.275 118.700 0.032 0.000 2.864 347 N HA 0.121 4.850 4.740 -0.019 0.000 0.247 347 N C -0.111 175.426 175.510 0.045 0.000 1.071 347 N CA -0.336 52.739 53.050 0.042 0.000 1.056 347 N CB 1.312 39.831 38.487 0.053 0.000 1.661 347 N HN 0.228 nan 8.380 nan 0.000 0.570 348 D N 1.905 122.336 120.400 0.051 0.000 2.117 348 D HA -0.007 4.621 4.640 -0.019 0.000 0.197 348 D C 1.721 178.056 176.300 0.057 0.000 0.987 348 D CA 1.726 55.757 54.000 0.051 0.000 0.829 348 D CB -0.289 40.547 40.800 0.061 0.000 0.961 348 D HN 0.733 nan 8.370 nan 0.000 0.460 349 G N -0.677 108.165 108.800 0.070 0.000 2.708 349 G HA2 0.285 4.234 3.960 -0.019 0.000 0.210 349 G HA3 0.285 4.234 3.960 -0.019 0.000 0.210 349 G C 0.754 175.684 174.900 0.050 0.000 1.141 349 G CA 0.747 45.884 45.100 0.061 0.000 0.788 349 G HN 0.607 nan 8.290 nan 0.000 0.531 350 G N -1.857 106.972 108.800 0.049 0.000 2.570 350 G HA2 0.446 4.394 3.960 -0.019 0.000 0.686 350 G HA3 0.446 4.394 3.960 -0.019 0.000 0.686 350 G C -0.062 174.869 174.900 0.051 0.000 1.257 350 G CA -0.430 44.697 45.100 0.044 0.000 0.846 350 G HN 1.261 nan 8.290 nan 0.000 0.627 351 A N 0.580 123.431 122.820 0.050 0.000 2.498 351 A HA 0.584 4.892 4.320 -0.019 0.000 0.239 351 A C 1.191 178.818 177.584 0.072 0.000 1.068 351 A CA 0.365 52.439 52.037 0.061 0.000 0.766 351 A CB 0.014 19.050 19.000 0.060 0.000 1.003 351 A HN 1.170 nan 8.150 nan 0.000 0.497 352 L N 1.204 122.481 121.223 0.089 0.000 2.770 352 L HA 0.638 4.966 4.340 -0.019 0.000 0.229 352 L C 0.890 177.844 176.870 0.140 0.000 1.173 352 L CA -0.161 54.746 54.840 0.112 0.000 0.871 352 L CB 0.664 42.792 42.059 0.115 0.000 1.682 352 L HN 0.954 nan 8.230 nan 0.000 0.523 353 S N -1.192 114.623 115.700 0.192 0.000 2.596 353 S HA 0.666 5.125 4.470 -0.019 0.000 0.270 353 S C -1.360 173.445 174.600 0.343 0.000 1.155 353 S CA -0.740 57.590 58.200 0.216 0.000 0.827 353 S CB 2.054 65.318 63.200 0.107 0.000 1.130 353 S HN 0.604 nan 8.310 nan 0.000 0.467 354 Y N -0.937 119.455 120.300 0.153 0.000 2.571 354 Y HA 0.892 5.428 4.550 -0.022 0.000 0.341 354 Y C -1.355 174.631 175.900 0.143 0.000 1.076 354 Y CA -0.889 57.304 58.100 0.154 0.000 1.029 354 Y CB 1.171 39.684 38.460 0.089 0.000 1.308 354 Y HN 0.689 nan 8.280 nan 0.000 0.461 355 E N 1.418 121.663 120.200 0.074 0.000 2.312 355 E HA 0.687 5.026 4.350 -0.019 0.000 0.267 355 E C -1.361 175.302 176.600 0.105 0.000 0.894 355 E CA -0.966 55.408 56.400 -0.043 0.000 0.773 355 E CB 2.307 32.022 29.700 0.025 0.000 1.241 355 E HN 0.744 nan 8.360 nan 0.000 0.432 356 S N 0.705 116.453 115.700 0.079 0.000 2.542 356 S HA 0.762 5.220 4.470 -0.019 0.000 0.293 356 S C -0.916 173.731 174.600 0.078 0.000 1.089 356 S CA -1.026 57.251 58.200 0.129 0.000 0.961 356 S CB 1.586 64.924 63.200 0.231 0.000 1.062 356 S HN 0.521 nan 8.310 nan 0.000 0.483 357 E N 0.190 120.436 120.200 0.077 0.000 2.340 357 E HA 0.556 4.894 4.350 -0.019 0.000 0.273 357 E C -1.379 175.276 176.600 0.092 0.000 0.891 357 E CA -0.965 55.476 56.400 0.069 0.000 0.757 357 E CB 1.503 31.236 29.700 0.054 0.000 1.231 357 E HN 0.425 nan 8.360 nan 0.000 0.439 358 T N 3.246 117.853 114.554 0.089 0.000 2.794 358 T HA 0.203 4.542 4.350 -0.019 0.000 0.296 358 T C 0.931 175.704 174.700 0.121 0.000 0.949 358 T CA -0.341 61.827 62.100 0.113 0.000 1.101 358 T CB 0.457 69.373 68.868 0.080 0.000 0.905 358 T HN 0.464 nan 8.240 nan 0.000 0.516 359 L N 1.892 123.224 121.223 0.182 0.000 2.145 359 L HA 0.280 4.609 4.340 -0.019 0.000 0.201 359 L C 1.174 178.151 176.870 0.178 0.000 1.075 359 L CA 0.693 55.652 54.840 0.198 0.000 0.773 359 L CB 0.012 42.243 42.059 0.288 0.000 0.936 359 L HN 0.550 nan 8.230 nan 0.000 0.451 360 Q N -1.048 118.867 119.800 0.192 0.000 2.527 360 Q HA 0.517 4.845 4.340 -0.019 0.000 0.280 360 Q C -1.799 174.176 176.000 -0.043 0.000 0.977 360 Q CA -0.288 55.538 55.803 0.037 0.000 0.837 360 Q CB 3.722 32.431 28.738 -0.048 0.000 1.454 360 Q HN -0.175 nan 8.270 nan 0.000 0.387 361 V N 0.933 120.710 119.914 -0.228 0.000 2.851 361 V HA 0.613 4.722 4.120 -0.019 0.000 0.307 361 V C -1.448 174.278 176.094 -0.612 0.000 1.129 361 V CA -0.344 61.756 62.300 -0.334 0.000 0.932 361 V CB 2.233 33.959 31.823 -0.162 0.000 1.024 361 V HN 0.660 nan 8.190 nan 0.000 0.426 362 S N 6.577 121.739 115.700 -0.897 0.000 2.736 362 S HA 0.703 5.162 4.470 -0.019 0.000 0.285 362 S C -2.946 171.364 174.600 -0.483 0.000 1.163 362 S CA -1.065 56.653 58.200 -0.803 0.000 1.025 362 S CB 2.231 64.650 63.200 -1.301 0.000 1.030 362 S HN 0.495 nan 8.310 nan 0.000 0.486 363 P HA 0.343 nan 4.420 nan 0.000 0.272 363 P C -0.772 176.450 177.300 -0.129 0.000 1.240 363 P CA -0.395 62.601 63.100 -0.174 0.000 0.791 363 P CB 0.409 32.027 31.700 -0.137 0.000 0.978 364 A N 1.191 123.973 122.820 -0.064 0.000 2.445 364 A HA 0.319 4.628 4.320 -0.019 0.000 0.242 364 A C -0.275 177.295 177.584 -0.023 0.000 1.075 364 A CA 0.020 52.064 52.037 0.012 0.000 0.777 364 A CB -0.248 18.791 19.000 0.065 0.000 1.013 364 A HN 0.360 nan 8.150 nan 0.000 0.493 365 V N 2.970 122.860 119.914 -0.040 0.000 2.384 365 V HA 0.223 4.332 4.120 -0.019 0.000 0.287 365 V C -0.438 175.431 176.094 -0.375 0.000 1.020 365 V CA -0.596 61.564 62.300 -0.233 0.000 0.850 365 V CB 1.253 32.852 31.823 -0.374 0.000 0.987 365 V HN 0.921 nan 8.190 nan 0.000 0.436 366 N N 5.076 123.605 118.700 -0.284 0.000 2.457 366 N HA 0.534 5.263 4.740 -0.019 0.000 0.250 366 N C -0.736 174.622 175.510 -0.253 0.000 0.982 366 N CA -0.477 52.397 53.050 -0.293 0.000 0.941 366 N CB 0.809 39.242 38.487 -0.091 0.000 1.120 366 N HN 0.407 nan 8.380 nan 0.000 0.505 367 F N 1.106 120.936 119.950 -0.200 0.000 2.490 367 F HA 0.054 4.571 4.527 -0.017 0.000 0.336 367 F C 1.620 177.362 175.800 -0.096 0.000 1.178 367 F CA -0.266 57.646 58.000 -0.146 0.000 1.301 367 F CB 0.288 39.171 39.000 -0.194 0.000 1.175 367 F HN 0.405 nan 8.300 nan 0.000 0.593 368 H N 2.844 121.977 119.070 0.104 0.000 2.886 368 H HA -0.010 4.535 4.556 -0.018 0.000 0.329 368 H C 1.176 176.505 175.328 0.001 0.000 1.044 368 H CA 0.476 56.536 56.048 0.020 0.000 1.456 368 H CB 0.869 30.620 29.762 -0.018 0.000 1.464 368 H HN 0.787 nan 8.280 nan 0.000 0.573 369 E N 2.923 123.080 120.200 -0.072 0.000 2.204 369 E HA -0.120 4.219 4.350 -0.019 0.000 0.195 369 E C 1.474 178.137 176.600 0.105 0.000 0.990 369 E CA 1.086 57.490 56.400 0.007 0.000 0.821 369 E CB 0.015 29.679 29.700 -0.060 0.000 0.750 369 E HN 0.325 nan 8.360 nan 0.000 0.477 370 V N 1.095 121.175 119.914 0.275 0.000 2.323 370 V HA -0.252 3.857 4.120 -0.019 0.000 0.244 370 V C 2.605 178.777 176.094 0.129 0.000 1.041 370 V CA 1.510 63.873 62.300 0.106 0.000 1.025 370 V CB -0.496 31.321 31.823 -0.010 0.000 0.656 370 V HN 0.525 nan 8.190 nan 0.000 0.451 371 C N 0.051 119.432 119.300 0.135 0.000 2.432 371 C HA -0.107 4.342 4.460 -0.019 0.000 0.277 371 C C 2.620 177.707 174.990 0.162 0.000 1.249 371 C CA 0.875 59.948 59.018 0.092 0.000 1.725 371 C CB -0.918 26.636 27.740 -0.309 0.000 2.028 371 C HN 0.521 nan 8.230 nan 0.000 0.477 372 I N 0.640 121.257 120.570 0.078 0.000 2.194 372 I HA -0.222 3.937 4.170 -0.019 0.000 0.246 372 I C 2.702 178.868 176.117 0.080 0.000 1.093 372 I CA 1.487 62.820 61.300 0.055 0.000 1.355 372 I CB -0.536 37.479 38.000 0.025 0.000 1.046 372 I HN 0.353 nan 8.210 nan 0.000 0.413 373 E N 0.097 120.349 120.200 0.086 0.000 2.150 373 E HA -0.189 4.150 4.350 -0.019 0.000 0.193 373 E C 2.366 179.025 176.600 0.098 0.000 0.985 373 E CA 1.093 57.543 56.400 0.085 0.000 0.814 373 E CB -0.183 29.550 29.700 0.054 0.000 0.752 373 E HN 0.536 nan 8.360 nan 0.000 0.466 374 C N -0.205 119.172 119.300 0.128 0.000 2.446 374 C HA -0.060 4.389 4.460 -0.019 0.000 0.277 374 C C 2.796 177.822 174.990 0.060 0.000 1.275 374 C CA 0.331 59.424 59.018 0.125 0.000 1.727 374 C CB -0.815 27.068 27.740 0.240 0.000 2.010 374 C HN 0.203 nan 8.230 nan 0.000 0.486 375 V N 0.628 120.590 119.914 0.080 0.000 2.295 375 V HA -0.207 3.902 4.120 -0.019 0.000 0.246 375 V C 2.500 178.587 176.094 -0.012 0.000 1.049 375 V CA 2.371 64.674 62.300 0.005 0.000 1.024 375 V CB -0.898 30.935 31.823 0.017 0.000 0.648 375 V HN 0.545 nan 8.190 nan 0.000 0.447 376 S N -0.312 115.413 115.700 0.042 0.000 2.365 376 S HA -0.221 4.238 4.470 -0.019 0.000 0.225 376 S C 2.134 176.848 174.600 0.191 0.000 1.039 376 S CA 1.461 59.726 58.200 0.109 0.000 1.033 376 S CB -0.331 63.008 63.200 0.233 0.000 0.887 376 S HN 0.454 nan 8.310 nan 0.000 0.447 377 R N 0.960 121.555 120.500 0.158 0.000 2.092 377 R HA 0.050 4.379 4.340 -0.019 0.000 0.231 377 R C 2.707 179.066 176.300 0.097 0.000 1.119 377 R CA 1.114 57.308 56.100 0.156 0.000 0.970 377 R CB -1.345 29.018 30.300 0.106 0.000 0.864 377 R HN 0.468 nan 8.270 nan 0.000 0.440 378 S N 0.839 116.558 115.700 0.032 0.000 2.353 378 S HA -0.157 4.301 4.470 -0.019 0.000 0.222 378 S C 2.039 176.645 174.600 0.010 0.000 1.035 378 S CA 1.478 59.671 58.200 -0.013 0.000 1.025 378 S CB -0.130 63.028 63.200 -0.069 0.000 0.902 378 S HN 0.394 nan 8.310 nan 0.000 0.440 379 A N 0.791 123.593 122.820 -0.031 0.000 1.835 379 A HA 0.060 4.369 4.320 -0.019 0.000 0.215 379 A C 1.949 179.548 177.584 0.025 0.000 1.199 379 A CA 1.648 53.660 52.037 -0.042 0.000 0.615 379 A CB -1.433 17.363 19.000 -0.339 0.000 0.838 379 A HN 0.643 nan 8.150 nan 0.000 0.444 380 F N 0.246 120.260 119.950 0.107 0.000 2.307 380 F HA -0.156 4.359 4.527 -0.019 0.000 0.301 380 F C 2.606 178.435 175.800 0.047 0.000 1.076 380 F CA 0.725 58.775 58.000 0.082 0.000 1.383 380 F CB -0.078 38.952 39.000 0.050 0.000 1.055 380 F HN 0.283 nan 8.300 nan 0.000 0.526 381 A N -0.751 122.172 122.820 0.173 0.000 2.119 381 A HA -0.082 4.227 4.320 -0.019 0.000 0.216 381 A C 1.878 179.447 177.584 -0.025 0.000 1.152 381 A CA 0.940 53.017 52.037 0.067 0.000 0.708 381 A CB -0.232 18.790 19.000 0.036 0.000 0.805 381 A HN 0.473 nan 8.150 nan 0.000 0.460 382 Q N -2.346 117.416 119.800 -0.064 0.000 2.245 382 Q HA 0.346 4.675 4.340 -0.019 0.000 0.236 382 Q C -1.068 174.513 176.000 -0.697 0.000 0.842 382 Q CA -0.031 55.559 55.803 -0.356 0.000 0.945 382 Q CB 0.930 29.427 28.738 -0.403 0.000 1.122 382 Q HN 0.578 nan 8.270 nan 0.000 0.506 383 F N 0.714 120.656 119.950 -0.013 0.000 2.599 383 F HA 0.387 4.903 4.527 -0.018 0.000 0.311 383 F C -0.108 175.726 175.800 0.058 0.000 1.076 383 F CA -1.246 56.751 58.000 -0.006 0.000 0.937 383 F CB 1.358 40.323 39.000 -0.058 0.000 1.282 383 F HN -0.377 nan 8.300 nan 0.000 0.460 384 K N 1.607 122.154 120.400 0.246 0.000 2.355 384 K HA 0.117 4.426 4.320 -0.019 0.000 0.270 384 K C 0.689 177.436 176.600 0.244 0.000 1.003 384 K CA -0.631 55.773 56.287 0.196 0.000 0.957 384 K CB 0.689 33.269 32.500 0.133 0.000 0.939 384 K HN 0.445 nan 8.250 nan 0.000 0.482 385 K N 2.068 122.621 120.400 0.256 0.000 2.090 385 K HA -0.233 4.076 4.320 -0.019 0.000 0.218 385 K C 1.208 177.944 176.600 0.226 0.000 1.055 385 K CA 1.912 58.378 56.287 0.299 0.000 0.941 385 K CB -0.410 32.181 32.500 0.151 0.000 0.722 385 K HN 0.593 nan 8.250 nan 0.000 0.458 386 D N 0.597 121.083 120.400 0.144 0.000 2.263 386 D HA -0.112 4.517 4.640 -0.019 0.000 0.208 386 D C 1.711 178.056 176.300 0.076 0.000 0.971 386 D CA 0.706 54.765 54.000 0.098 0.000 0.867 386 D CB 0.027 40.873 40.800 0.076 0.000 0.929 386 D HN 0.364 nan 8.370 nan 0.000 0.492 387 Q N -0.124 119.724 119.800 0.081 0.000 2.424 387 Q HA 0.094 4.423 4.340 -0.019 0.000 0.204 387 Q C 0.293 176.248 176.000 -0.075 0.000 0.933 387 Q CA 0.246 56.057 55.803 0.013 0.000 0.929 387 Q CB 1.305 30.076 28.738 0.055 0.000 1.037 387 Q HN 0.149 nan 8.270 nan 0.000 0.511 388 V N 0.939 120.827 119.914 -0.042 0.000 2.769 388 V HA 0.471 4.580 4.120 -0.019 0.000 0.312 388 V C -0.186 175.888 176.094 -0.032 0.000 1.058 388 V CA -0.709 61.503 62.300 -0.147 0.000 0.952 388 V CB 2.340 33.919 31.823 -0.406 0.000 1.019 388 V HN 0.053 nan 8.190 nan 0.000 0.445 389 R N 1.993 122.459 120.500 -0.056 0.000 2.535 389 R HA 0.333 4.662 4.340 -0.019 0.000 0.274 389 R C -1.179 175.121 176.300 0.000 0.000 1.090 389 R CA -0.663 55.446 56.100 0.014 0.000 0.930 389 R CB 2.054 32.367 30.300 0.021 0.000 1.223 389 R HN 0.779 nan 8.270 nan 0.000 0.441 390 Q N 3.404 123.229 119.800 0.042 0.000 2.352 390 Q HA 0.298 4.627 4.340 -0.019 0.000 0.260 390 Q C -0.220 175.797 176.000 0.028 0.000 0.976 390 Q CA 0.319 56.132 55.803 0.016 0.000 0.881 390 Q CB 1.627 30.396 28.738 0.051 0.000 1.235 390 Q HN 0.508 nan 8.270 nan 0.000 0.419 391 I N 0.618 121.169 120.570 -0.032 0.000 2.913 391 I HA 0.345 4.503 4.170 -0.019 0.000 0.302 391 I C -1.785 174.300 176.117 -0.054 0.000 1.246 391 I CA -0.918 60.402 61.300 0.033 0.000 1.010 391 I CB 1.843 39.881 38.000 0.062 0.000 1.259 391 I HN 0.601 nan 8.210 nan 0.000 0.434 392 W N 4.868 126.157 121.300 -0.018 0.000 2.433 392 W HA 0.471 5.122 4.660 -0.016 0.000 0.315 392 W C 0.410 176.967 176.519 0.062 0.000 1.087 392 W CA -0.177 57.156 57.345 -0.020 0.000 1.205 392 W CB 1.806 31.252 29.460 -0.023 0.000 1.288 392 W HN 0.348 nan 8.180 nan 0.000 0.504 393 S N 1.919 117.772 115.700 0.256 0.000 2.531 393 S HA 0.320 4.779 4.470 -0.019 0.000 0.279 393 S C 1.032 175.855 174.600 0.372 0.000 1.305 393 S CA 0.131 58.588 58.200 0.428 0.000 1.058 393 S CB 0.524 64.010 63.200 0.476 0.000 0.899 393 S HN 0.727 nan 8.310 nan 0.000 0.493 394 G N 2.727 111.720 108.800 0.321 0.000 3.284 394 G HA2 0.570 4.518 3.960 -0.019 0.000 0.236 394 G HA3 0.570 4.518 3.960 -0.019 0.000 0.236 394 G C 0.081 175.080 174.900 0.165 0.000 1.158 394 G CA 0.286 45.515 45.100 0.216 0.000 0.774 394 G HN 1.039 nan 8.290 nan 0.000 0.545 395 A N -0.969 121.948 122.820 0.162 0.000 2.594 395 A HA 0.836 5.144 4.320 -0.019 0.000 0.291 395 A C 0.115 177.599 177.584 -0.166 0.000 1.105 395 A CA -0.101 51.939 52.037 0.006 0.000 0.694 395 A CB 0.949 19.910 19.000 -0.066 0.000 1.291 395 A HN 0.596 nan 8.150 nan 0.000 0.410 396 G N -0.082 108.570 108.800 -0.247 0.000 2.476 396 G HA2 0.626 4.575 3.960 -0.019 0.000 0.286 396 G HA3 0.626 4.575 3.960 -0.019 0.000 0.286 396 G C -0.504 174.041 174.900 -0.592 0.000 1.177 396 G CA -0.190 44.765 45.100 -0.241 0.000 0.870 396 G HN 0.802 nan 8.290 nan 0.000 0.528 397 H N -0.858 118.261 119.070 0.081 0.000 2.948 397 H HA 0.169 4.713 4.556 -0.019 0.000 0.315 397 H C -0.059 175.295 175.328 0.043 0.000 1.360 397 H CA -0.639 55.467 56.048 0.098 0.000 1.125 397 H CB 1.409 31.245 29.762 0.124 0.000 1.844 397 H HN 0.465 nan 8.280 nan 0.000 0.529 398 D N 0.382 120.880 120.400 0.163 0.000 2.182 398 D HA -0.111 4.517 4.640 -0.019 0.000 0.201 398 D C 1.526 177.694 176.300 -0.220 0.000 0.986 398 D CA 1.351 55.248 54.000 -0.172 0.000 0.847 398 D CB 0.092 40.649 40.800 -0.406 0.000 0.942 398 D HN 0.284 nan 8.370 nan 0.000 0.467 399 S N 0.428 116.144 115.700 0.026 0.000 2.392 399 S HA -0.200 4.259 4.470 -0.019 0.000 0.232 399 S C 2.303 176.979 174.600 0.126 0.000 1.041 399 S CA 0.739 58.970 58.200 0.052 0.000 1.026 399 S CB -0.404 62.841 63.200 0.075 0.000 0.845 399 S HN 0.410 nan 8.310 nan 0.000 0.465 400 C N 1.513 120.903 119.300 0.150 0.000 2.401 400 C HA -0.115 4.334 4.460 -0.019 0.000 0.276 400 C C 2.808 177.762 174.990 -0.060 0.000 1.233 400 C CA 0.632 59.685 59.018 0.059 0.000 1.753 400 C CB -1.226 26.527 27.740 0.021 0.000 2.029 400 C HN 0.579 nan 8.230 nan 0.000 0.478 401 Q N 0.210 119.928 119.800 -0.137 0.000 2.187 401 Q HA -0.085 4.244 4.340 -0.019 0.000 0.199 401 Q C 2.335 178.230 176.000 -0.175 0.000 0.957 401 Q CA 2.043 57.738 55.803 -0.180 0.000 0.857 401 Q CB -1.045 27.559 28.738 -0.223 0.000 0.929 401 Q HN 0.896 nan 8.270 nan 0.000 0.453 402 T N -1.648 112.777 114.554 -0.215 0.000 2.942 402 T HA 0.134 4.472 4.350 -0.019 0.000 0.265 402 T C 2.031 176.701 174.700 -0.050 0.000 1.062 402 T CA 0.927 62.973 62.100 -0.091 0.000 1.139 402 T CB -0.183 68.501 68.868 -0.307 0.000 0.883 402 T HN 0.173 nan 8.240 nan 0.000 0.468 403 A N 3.098 125.897 122.820 -0.036 0.000 1.948 403 A HA 0.011 4.319 4.320 -0.019 0.000 0.220 403 A C 0.446 177.993 177.584 -0.061 0.000 1.177 403 A CA 1.535 53.594 52.037 0.037 0.000 0.636 403 A CB -1.737 17.358 19.000 0.159 0.000 0.815 403 A HN 0.527 nan 8.150 nan 0.000 0.449 404 P HA -0.104 nan 4.420 nan 0.000 0.220 404 P C 0.899 178.012 177.300 -0.312 0.000 1.148 404 P CA 1.369 64.243 63.100 -0.377 0.000 0.803 404 P CB -0.027 31.264 31.700 -0.683 0.000 0.782 405 H N -1.745 117.284 119.070 -0.068 0.000 2.367 405 H HA 0.174 4.719 4.556 -0.018 0.000 0.304 405 H C 0.997 176.376 175.328 0.085 0.000 1.023 405 H CA 0.490 56.507 56.048 -0.052 0.000 1.342 405 H CB -0.645 28.958 29.762 -0.266 0.000 1.486 405 H HN -0.048 nan 8.280 nan 0.000 0.596 406 V N 0.328 120.383 119.914 0.235 0.000 2.850 406 V HA 0.464 4.572 4.120 -0.019 0.000 0.315 406 V C -2.485 173.631 176.094 0.037 0.000 1.064 406 V CA -2.596 59.795 62.300 0.151 0.000 0.979 406 V CB 1.990 33.929 31.823 0.193 0.000 1.039 406 V HN -0.039 nan 8.190 nan 0.000 0.452 407 P HA 0.243 nan 4.420 nan 0.000 0.267 407 P C -0.249 176.870 177.300 -0.302 0.000 1.209 407 P CA 0.692 63.605 63.100 -0.312 0.000 0.763 407 P CB 0.560 31.730 31.700 -0.884 0.000 0.816 408 T N 0.190 114.624 114.554 -0.201 0.000 2.900 408 T HA 0.649 4.988 4.350 -0.019 0.000 0.303 408 T C -0.982 173.376 174.700 -0.570 0.000 1.142 408 T CA -0.543 61.320 62.100 -0.394 0.000 1.007 408 T CB 1.826 70.581 68.868 -0.187 0.000 1.156 408 T HN 0.303 nan 8.240 nan 0.000 0.490 412 F N 5.646 125.553 119.950 -0.072 0.000 2.469 412 F HA 0.689 5.205 4.527 -0.019 0.000 0.332 412 F C 0.237 175.982 175.800 -0.092 0.000 1.103 412 F CA -1.120 56.846 58.000 -0.057 0.000 0.979 412 F CB 2.023 41.001 39.000 -0.037 0.000 1.137 412 F HN 0.297 nan 8.300 nan 0.000 0.463 413 I N 1.230 121.841 120.570 0.067 0.000 2.863 413 I HA 0.641 4.800 4.170 -0.019 0.000 0.311 413 I C -2.892 173.173 176.117 -0.086 0.000 1.026 413 I CA -3.001 58.269 61.300 -0.049 0.000 1.077 413 I CB 1.245 39.187 38.000 -0.096 0.000 1.262 413 I HN 0.197 nan 8.210 nan 0.000 0.461 414 P HA 0.166 nan 4.420 nan 0.000 0.269 414 P C -1.082 176.141 177.300 -0.129 0.000 1.215 414 P CA -0.124 62.920 63.100 -0.094 0.000 0.780 414 P CB 0.664 32.320 31.700 -0.073 0.000 0.898 415 S N 1.341 116.981 115.700 -0.101 0.000 2.519 415 S HA 0.254 4.712 4.470 -0.019 0.000 0.309 415 S C -0.401 174.187 174.600 -0.019 0.000 1.100 415 S CA -0.870 57.280 58.200 -0.082 0.000 1.059 415 S CB 0.851 63.997 63.200 -0.091 0.000 1.008 415 S HN 0.289 nan 8.310 nan 0.000 0.478 416 K N 2.447 122.871 120.400 0.041 0.000 2.466 416 K HA -0.065 4.243 4.320 -0.019 0.000 0.278 416 K C -0.257 176.372 176.600 0.048 0.000 1.048 416 K CA 0.608 56.947 56.287 0.087 0.000 1.088 416 K CB 0.003 32.623 32.500 0.199 0.000 0.884 416 K HN 0.639 nan 8.250 nan 0.000 0.478 417 D N 2.961 123.375 120.400 0.024 0.000 3.070 417 D HA -0.241 4.388 4.640 -0.019 0.000 0.220 417 D C 0.817 177.112 176.300 -0.009 0.000 1.176 417 D CA 1.382 55.384 54.000 0.003 0.000 0.924 417 D CB -1.264 39.532 40.800 -0.006 0.000 1.124 417 D HN 1.015 nan 8.370 nan 0.000 0.411 418 G N -0.516 108.277 108.800 -0.011 0.000 2.284 418 G HA2 -0.386 3.562 3.960 -0.019 0.000 0.261 418 G HA3 -0.386 3.562 3.960 -0.019 0.000 0.261 418 G C 0.399 175.280 174.900 -0.031 0.000 0.997 418 G CA 0.483 45.567 45.100 -0.027 0.000 0.621 418 G HN 0.485 nan 8.290 nan 0.000 0.534 419 L N 1.309 122.524 121.223 -0.013 0.000 2.653 419 L HA 0.430 4.759 4.340 -0.019 0.000 0.288 419 L C 0.805 177.673 176.870 -0.002 0.000 1.243 419 L CA 1.957 56.795 54.840 -0.003 0.000 0.906 419 L CB 0.933 43.008 42.059 0.027 0.000 1.154 419 L HN 0.504 nan 8.230 nan 0.000 0.498 420 S N 2.244 117.929 115.700 -0.023 0.000 2.615 420 S HA 0.478 4.936 4.470 -0.019 0.000 0.269 420 S C -0.861 173.744 174.600 0.008 0.000 1.161 420 S CA -0.510 57.662 58.200 -0.047 0.000 0.817 420 S CB 0.592 63.678 63.200 -0.190 0.000 1.131 420 S HN 0.797 nan 8.310 nan 0.000 0.467 421 H N 0.652 119.759 119.070 0.061 0.000 2.827 421 H HA -0.105 4.440 4.556 -0.019 0.000 0.330 421 H C -0.471 174.836 175.328 -0.034 0.000 1.236 421 H CA 0.864 56.925 56.048 0.021 0.000 1.165 421 H CB -1.148 28.619 29.762 0.009 0.000 1.532 421 H HN 0.525 nan 8.280 nan 0.000 0.434 422 N N -0.110 118.638 118.700 0.081 0.000 4.091 422 N HA -0.051 4.677 4.740 -0.019 0.000 0.196 422 N C 0.363 175.917 175.510 0.073 0.000 1.048 422 N CA -0.466 52.578 53.050 -0.011 0.000 1.120 422 N CB 0.660 39.170 38.487 0.039 0.000 1.637 422 N HN 0.183 nan 8.380 nan 0.000 0.727 423 Y N 1.256 121.608 120.300 0.086 0.000 2.228 423 Y HA -0.228 4.311 4.550 -0.018 0.000 0.285 423 Y C 1.034 176.831 175.900 -0.172 0.000 1.178 423 Y CA 1.271 59.361 58.100 -0.015 0.000 1.202 423 Y CB -0.059 38.331 38.460 -0.115 0.000 0.974 423 Y HN 0.557 nan 8.280 nan 0.000 0.527 424 Y N 0.245 120.472 120.300 -0.122 0.000 2.490 424 Y HA 0.027 4.566 4.550 -0.019 0.000 0.281 424 Y C 0.937 176.895 175.900 0.097 0.000 1.174 424 Y CA -0.511 57.452 58.100 -0.227 0.000 1.295 424 Y CB -0.443 37.785 38.460 -0.386 0.000 1.062 424 Y HN 0.049 nan 8.280 nan 0.000 0.522 425 E N 0.942 121.304 120.200 0.271 0.000 2.652 425 E HA -0.146 4.193 4.350 -0.019 0.000 0.255 425 E C -1.351 175.543 176.600 0.489 0.000 0.952 425 E CA 0.447 57.026 56.400 0.299 0.000 0.947 425 E CB 0.183 30.039 29.700 0.260 0.000 0.912 425 E HN 0.324 nan 8.360 nan 0.000 0.489 426 Y N 2.305 122.703 120.300 0.163 0.000 2.441 426 Y HA 0.304 4.843 4.550 -0.019 0.000 0.334 426 Y C -1.366 174.358 175.900 -0.294 0.000 1.061 426 Y CA -0.558 57.554 58.100 0.020 0.000 1.032 426 Y CB 1.894 40.442 38.460 0.146 0.000 1.266 426 Y HN 0.359 nan 8.280 nan 0.000 0.441 427 S N 3.315 118.145 115.700 -1.450 0.000 2.557 427 S HA 0.442 4.901 4.470 -0.019 0.000 0.291 427 S C -0.896 172.862 174.600 -1.403 0.000 1.116 427 S CA -0.849 56.670 58.200 -1.134 0.000 0.992 427 S CB 1.369 64.055 63.200 -0.857 0.000 1.028 427 S HN 0.797 nan 8.310 nan 0.000 0.484 428 S N 3.058 118.246 115.700 -0.853 0.000 2.573 428 S HA 0.223 4.682 4.470 -0.019 0.000 0.277 428 S C -1.996 172.401 174.600 -0.339 0.000 1.346 428 S CA -0.614 57.286 58.200 -0.499 0.000 1.034 428 S CB 0.241 63.381 63.200 -0.100 0.000 0.879 428 S HN 0.367 nan 8.310 nan 0.000 0.528 429 P HA -0.075 nan 4.420 nan 0.000 0.218 429 P C 1.348 178.611 177.300 -0.061 0.000 1.148 429 P CA 1.273 64.310 63.100 -0.104 0.000 0.822 429 P CB 0.050 31.719 31.700 -0.051 0.000 0.784 430 E N 0.127 120.299 120.200 -0.046 0.000 2.051 430 E HA -0.218 4.120 4.350 -0.019 0.000 0.192 430 E C 1.853 178.442 176.600 -0.019 0.000 0.991 430 E CA 1.220 57.615 56.400 -0.009 0.000 0.799 430 E CB -0.246 29.459 29.700 0.007 0.000 0.748 430 E HN 0.207 nan 8.360 nan 0.000 0.449 431 E N 0.211 120.362 120.200 -0.082 0.000 2.031 431 E HA -0.180 4.159 4.350 -0.019 0.000 0.193 431 E C 2.172 178.708 176.600 -0.106 0.000 0.994 431 E CA 1.460 57.793 56.400 -0.113 0.000 0.800 431 E CB -0.107 29.486 29.700 -0.178 0.000 0.752 431 E HN 0.328 nan 8.360 nan 0.000 0.447 432 I N 0.986 121.470 120.570 -0.143 0.000 2.118 432 I HA -0.333 3.825 4.170 -0.019 0.000 0.241 432 I C 2.592 178.720 176.117 0.017 0.000 1.070 432 I CA 1.484 62.730 61.300 -0.089 0.000 1.327 432 I CB -0.275 37.660 38.000 -0.109 0.000 1.034 432 I HN 0.156 nan 8.210 nan 0.000 0.405 433 E N 1.004 121.227 120.200 0.038 0.000 2.085 433 E HA -0.252 4.087 4.350 -0.019 0.000 0.194 433 E C 1.965 178.661 176.600 0.161 0.000 0.994 433 E CA 1.494 57.972 56.400 0.130 0.000 0.801 433 E CB 0.067 29.827 29.700 0.099 0.000 0.743 433 E HN 0.391 nan 8.360 nan 0.000 0.453 434 N N 0.163 118.934 118.700 0.118 0.000 2.007 434 N HA -0.164 4.565 4.740 -0.019 0.000 0.197 434 N C 1.837 177.393 175.510 0.076 0.000 1.050 434 N CA 1.543 54.694 53.050 0.168 0.000 0.856 434 N CB -1.186 37.327 38.487 0.043 0.000 1.050 434 N HN 0.325 nan 8.380 nan 0.000 0.423 435 G N 0.356 109.159 108.800 0.006 0.000 2.547 435 G HA2 -0.310 3.639 3.960 -0.019 0.000 0.221 435 G HA3 -0.310 3.639 3.960 -0.019 0.000 0.221 435 G C 1.430 176.362 174.900 0.054 0.000 1.140 435 G CA 1.048 46.149 45.100 0.001 0.000 0.760 435 G HN 0.377 nan 8.290 nan 0.000 0.583 436 F N 1.494 121.420 119.950 -0.040 0.000 2.146 436 F HA 0.129 4.645 4.527 -0.019 0.000 0.298 436 F C 2.548 178.316 175.800 -0.053 0.000 1.096 436 F CA 1.589 59.556 58.000 -0.054 0.000 1.275 436 F CB -0.320 38.649 39.000 -0.051 0.000 1.008 436 F HN 0.032 nan 8.300 nan 0.000 0.480 437 K N 0.212 120.386 120.400 -0.377 0.000 2.103 437 K HA -0.133 4.176 4.320 -0.019 0.000 0.207 437 K C 2.061 178.478 176.600 -0.306 0.000 1.048 437 K CA 1.732 57.749 56.287 -0.451 0.000 0.930 437 K CB -0.540 31.876 32.500 -0.141 0.000 0.716 437 K HN 0.254 nan 8.250 nan 0.000 0.444 438 V N 1.633 121.463 119.914 -0.140 0.000 2.270 438 V HA -0.241 3.867 4.120 -0.019 0.000 0.245 438 V C 2.259 178.236 176.094 -0.196 0.000 1.043 438 V CA 1.352 63.586 62.300 -0.111 0.000 1.014 438 V CB -0.534 31.245 31.823 -0.073 0.000 0.645 438 V HN 0.232 nan 8.190 nan 0.000 0.447 439 L N 0.244 121.351 121.223 -0.193 0.000 1.997 439 L HA -0.220 4.109 4.340 -0.019 0.000 0.216 439 L C 2.300 178.986 176.870 -0.307 0.000 1.074 439 L CA 2.376 57.088 54.840 -0.213 0.000 0.763 439 L CB -0.869 41.134 42.059 -0.093 0.000 0.890 439 L HN 0.371 nan 8.230 nan 0.000 0.434 440 L N -0.643 120.325 121.223 -0.424 0.000 1.989 440 L HA -0.228 4.101 4.340 -0.019 0.000 0.211 440 L C 2.408 179.098 176.870 -0.300 0.000 1.071 440 L CA 1.898 56.472 54.840 -0.443 0.000 0.749 440 L CB -1.106 40.517 42.059 -0.726 0.000 0.890 440 L HN 0.415 nan 8.230 nan 0.000 0.431 441 Q N -0.170 119.465 119.800 -0.274 0.000 2.167 441 Q HA -0.072 4.257 4.340 -0.019 0.000 0.202 441 Q C 2.282 178.180 176.000 -0.169 0.000 0.970 441 Q CA 1.453 57.149 55.803 -0.178 0.000 0.855 441 Q CB -0.491 28.163 28.738 -0.141 0.000 0.911 441 Q HN 0.717 nan 8.270 nan 0.000 0.438 442 A N 1.055 123.719 122.820 -0.259 0.000 1.865 442 A HA -0.190 4.119 4.320 -0.019 0.000 0.217 442 A C 2.178 179.447 177.584 -0.526 0.000 1.191 442 A CA 1.304 53.103 52.037 -0.397 0.000 0.623 442 A CB -0.737 17.931 19.000 -0.553 0.000 0.826 442 A HN 0.271 nan 8.150 nan 0.000 0.444 443 I N 0.152 120.410 120.570 -0.521 0.000 2.099 443 I HA -0.299 3.860 4.170 -0.019 0.000 0.239 443 I C 2.345 178.491 176.117 0.048 0.000 1.066 443 I CA 1.557 62.695 61.300 -0.271 0.000 1.324 443 I CB -0.319 37.603 38.000 -0.129 0.000 1.037 443 I HN 0.332 nan 8.210 nan 0.000 0.401 444 I N 0.616 121.235 120.570 0.081 0.000 2.248 444 I HA -0.348 3.810 4.170 -0.019 0.000 0.248 444 I C 2.132 178.345 176.117 0.160 0.000 1.107 444 I CA 1.514 62.926 61.300 0.186 0.000 1.373 444 I CB -0.842 37.203 38.000 0.074 0.000 1.055 444 I HN 0.401 nan 8.210 nan 0.000 0.418 445 N N 0.304 119.055 118.700 0.086 0.000 2.142 445 N HA -0.207 4.522 4.740 -0.019 0.000 0.186 445 N C 1.832 177.466 175.510 0.207 0.000 1.023 445 N CA 1.233 54.352 53.050 0.116 0.000 0.852 445 N CB -0.499 38.026 38.487 0.063 0.000 0.998 445 N HN 0.380 nan 8.380 nan 0.000 0.424 446 Y N 1.581 121.960 120.300 0.132 0.000 2.200 446 Y HA -0.184 4.355 4.550 -0.019 0.000 0.290 446 Y C 2.187 178.278 175.900 0.317 0.000 1.137 446 Y CA 1.732 59.995 58.100 0.271 0.000 1.163 446 Y CB -0.406 38.281 38.460 0.379 0.000 0.988 446 Y HN 0.078 nan 8.280 nan 0.000 0.518 447 D N -0.431 120.183 120.400 0.356 0.000 2.106 447 D HA -0.247 4.382 4.640 -0.019 0.000 0.191 447 D C 1.737 178.163 176.300 0.210 0.000 0.997 447 D CA 1.945 56.125 54.000 0.300 0.000 0.834 447 D CB -0.328 40.669 40.800 0.328 0.000 0.956 447 D HN 0.329 nan 8.370 nan 0.000 0.448 448 N N -1.060 117.758 118.700 0.196 0.000 2.453 448 N HA -0.162 4.567 4.740 -0.019 0.000 0.183 448 N C 1.481 177.067 175.510 0.125 0.000 1.041 448 N CA 0.432 53.576 53.050 0.157 0.000 0.900 448 N CB -0.147 38.432 38.487 0.154 0.000 0.961 448 N HN 0.472 nan 8.380 nan 0.000 0.443 449 Y N 2.886 123.165 120.300 -0.035 0.000 2.163 449 Y HA -0.119 4.420 4.550 -0.019 0.000 0.288 449 Y C 2.318 178.131 175.900 -0.145 0.000 1.136 449 Y CA 1.402 59.434 58.100 -0.113 0.000 1.147 449 Y CB 0.037 38.364 38.460 -0.222 0.000 0.987 449 Y HN -0.032 nan 8.280 nan 0.000 0.509 450 R N -0.323 119.905 120.500 -0.454 0.000 2.237 450 R HA -0.057 4.272 4.340 -0.019 0.000 0.219 450 R C 1.901 178.035 176.300 -0.275 0.000 1.080 450 R CA 1.169 56.924 56.100 -0.575 0.000 0.995 450 R CB -0.990 28.975 30.300 -0.558 0.000 0.875 450 R HN 0.310 nan 8.270 nan 0.000 0.462 451 V N 2.039 121.948 119.914 -0.009 0.000 2.261 451 V HA -0.226 3.882 4.120 -0.019 0.000 0.246 451 V C 2.372 178.486 176.094 0.034 0.000 1.047 451 V CA 1.715 64.082 62.300 0.113 0.000 1.015 451 V CB -0.347 31.571 31.823 0.158 0.000 0.642 451 V HN 0.188 nan 8.190 nan 0.000 0.446 452 I N -0.179 120.361 120.570 -0.051 0.000 2.090 452 I HA -0.231 3.928 4.170 -0.019 0.000 0.236 452 I C 2.801 178.834 176.117 -0.140 0.000 1.064 452 I CA 1.858 63.131 61.300 -0.045 0.000 1.324 452 I CB -0.626 37.360 38.000 -0.022 0.000 1.044 452 I HN 0.230 nan 8.210 nan 0.000 0.399 453 R N 1.636 121.905 120.500 -0.385 0.000 2.133 453 R HA -0.188 4.140 4.340 -0.019 0.000 0.247 453 R C 1.521 177.668 176.300 -0.255 0.000 1.151 453 R CA 2.029 57.890 56.100 -0.398 0.000 0.971 453 R CB -0.883 28.911 30.300 -0.844 0.000 0.866 453 R HN 0.454 nan 8.270 nan 0.000 0.447 454 G N 1.099 109.721 108.800 -0.296 0.000 3.591 454 G HA2 0.129 4.078 3.960 -0.019 0.000 0.282 454 G HA3 0.129 4.078 3.960 -0.019 0.000 0.282 454 G C -0.391 174.268 174.900 -0.402 0.000 1.238 454 G CA -0.356 44.565 45.100 -0.298 0.000 0.993 454 G HN 0.315 nan 8.290 nan 0.000 0.542 455 H N 0.000 119.045 119.070 -0.042 0.000 2.539 455 H HA 0.000 4.545 4.556 -0.019 0.000 0.296 455 H CA 0.000 56.037 56.048 -0.018 0.000 1.023 455 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 455 H HN 0.000 nan 8.280 nan 0.000 0.496