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 3e6e_1_C DATA FIRST_RESID 2 DATA SEQUENCE VVGWHRPTRL HIDTQAITEN VQKECQRLPE GTALFAVVKA NGYGHGAVES DATA SEQUENCE AKAAKKGGAT GFCVALLDEA IELREAGVQD PILILSVVDL AYVPLLIQYD DATA SEQUENCE LSVTVATQEW LEAALQQLTP ESNTPLRVHL KVDTGMGRIG FLTPEETKQA DATA SEQUENCE VRFVQSHKEF LWEGIFTHFS TADEIDTSYF EKQAGRFKAV LAVLEELPRY DATA SEQUENCE VHVSNSATAL WHPDVPGNMI RYGVAMYGLN PSGNKLAPSY ALKPALRLTS DATA SEQUENCE ELIHVKRLAA GEGIGYGETY VTEAEEWIGT VPIGYADGWL RHLQGFTVLV DATA SEQUENCE NGKRCEIVGR VCMDQCMIRL AEEVPVGPVV TLVGKDGNEE NTLQMVAEKL DATA SEQUENCE ETIHYEVACT FSQRIPREYN 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.072 176.094 -0.036 0.000 1.182 2 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 2 V CB 0.000 31.830 31.823 0.011 0.000 1.184 3 V N 2.320 122.211 119.914 -0.039 0.000 2.444 3 V HA 0.804 4.923 4.120 -0.003 0.000 0.294 3 V C 1.080 177.018 176.094 -0.259 0.000 1.022 3 V CA 0.313 62.506 62.300 -0.178 0.000 0.850 3 V CB 1.364 33.081 31.823 -0.175 0.000 0.992 3 V HN 0.474 nan 8.190 nan 0.000 0.426 4 G N 3.302 111.917 108.800 -0.309 0.000 3.090 4 G HA2 -0.002 3.957 3.960 -0.003 0.000 0.259 4 G HA3 -0.002 3.957 3.960 -0.003 0.000 0.259 4 G C 0.402 175.148 174.900 -0.256 0.000 0.797 4 G CA -0.090 44.870 45.100 -0.233 0.000 2.032 4 G HN 0.917 nan 8.290 nan 0.000 0.614 5 W N -0.868 120.357 121.300 -0.126 0.000 2.519 5 W HA 0.069 4.728 4.660 -0.002 0.000 0.266 5 W C 1.562 178.140 176.519 0.099 0.000 1.253 5 W CA 0.312 57.623 57.345 -0.057 0.000 1.274 5 W CB 0.075 29.486 29.460 -0.081 0.000 1.114 5 W HN 0.554 nan 8.180 nan 0.000 0.596 6 H N -0.402 118.765 119.070 0.162 0.000 2.638 6 H HA 0.367 4.922 4.556 -0.003 0.000 0.293 6 H C 0.052 175.399 175.328 0.032 0.000 1.316 6 H CA -0.274 55.828 56.048 0.091 0.000 1.099 6 H CB -0.026 29.782 29.762 0.077 0.000 1.515 6 H HN -0.168 nan 8.280 nan 0.000 0.505 7 R N 1.397 121.966 120.500 0.115 0.000 2.536 7 R HA 0.114 4.453 4.340 -0.003 0.000 0.269 7 R C -2.302 173.992 176.300 -0.008 0.000 1.113 7 R CA -1.631 54.486 56.100 0.029 0.000 0.948 7 R CB 1.547 31.838 30.300 -0.014 0.000 1.237 7 R HN 0.064 nan 8.270 nan 0.000 0.441 8 P HA -0.080 nan 4.420 nan 0.000 0.229 8 P C -0.049 177.205 177.300 -0.076 0.000 1.150 8 P CA 0.760 63.842 63.100 -0.030 0.000 0.765 8 P CB 0.112 31.798 31.700 -0.023 0.000 0.783 9 T N 1.686 116.172 114.554 -0.113 0.000 2.853 9 T HA 0.255 4.603 4.350 -0.003 0.000 0.298 9 T C 0.305 174.869 174.700 -0.227 0.000 0.978 9 T CA 0.445 62.441 62.100 -0.174 0.000 1.152 9 T CB 0.358 69.113 68.868 -0.189 0.000 0.914 9 T HN 0.035 nan 8.240 nan 0.000 0.539 10 R N 2.457 122.794 120.500 -0.271 0.000 2.668 10 R HA 0.566 4.905 4.340 -0.003 0.000 0.272 10 R C -1.838 174.137 176.300 -0.541 0.000 1.019 10 R CA -0.646 55.208 56.100 -0.410 0.000 0.894 10 R CB 1.156 31.213 30.300 -0.405 0.000 1.228 10 R HN 0.546 nan 8.270 nan 0.000 0.460 11 L N 4.095 124.950 121.223 -0.614 0.000 2.298 11 L HA 0.496 4.834 4.340 -0.003 0.000 0.284 11 L C -0.787 175.712 176.870 -0.619 0.000 1.013 11 L CA -0.759 53.756 54.840 -0.542 0.000 0.824 11 L CB 1.338 43.126 42.059 -0.451 0.000 1.221 11 L HN 0.727 nan 8.230 nan 0.000 0.418 12 H N 3.774 122.714 119.070 -0.216 0.000 2.488 12 H HA 0.502 5.056 4.556 -0.003 0.000 0.322 12 H C -0.803 174.434 175.328 -0.151 0.000 1.078 12 H CA -0.498 55.440 56.048 -0.184 0.000 1.260 12 H CB 1.443 31.142 29.762 -0.104 0.000 1.425 12 H HN 0.301 nan 8.280 nan 0.000 0.471 13 I N 2.273 122.793 120.570 -0.084 0.000 2.362 13 I HA 0.072 4.240 4.170 -0.003 0.000 0.289 13 I C -0.136 176.097 176.117 0.194 0.000 0.994 13 I CA -0.611 60.730 61.300 0.069 0.000 1.158 13 I CB 1.415 39.493 38.000 0.130 0.000 1.315 13 I HN 0.619 nan 8.210 nan 0.000 0.451 14 D N 4.493 125.010 120.400 0.194 0.000 2.494 14 D HA 0.088 4.726 4.640 -0.003 0.000 0.217 14 D C 1.279 177.692 176.300 0.189 0.000 1.153 14 D CA -0.082 54.019 54.000 0.169 0.000 0.954 14 D CB 0.687 41.561 40.800 0.123 0.000 1.034 14 D HN 0.676 nan 8.370 nan 0.000 0.518 15 T N 0.772 115.454 114.554 0.213 0.000 2.803 15 T HA -0.253 4.096 4.350 -0.003 0.000 0.269 15 T C 1.717 176.484 174.700 0.112 0.000 1.052 15 T CA 1.080 63.284 62.100 0.174 0.000 1.136 15 T CB -0.174 68.784 68.868 0.150 0.000 0.864 15 T HN 0.367 nan 8.240 nan 0.000 0.467 16 Q N 0.970 120.828 119.800 0.097 0.000 2.152 16 Q HA -0.074 4.265 4.340 -0.003 0.000 0.206 16 Q C 2.794 178.831 176.000 0.062 0.000 0.985 16 Q CA 1.558 57.402 55.803 0.067 0.000 0.863 16 Q CB -0.524 28.249 28.738 0.060 0.000 0.904 16 Q HN 0.749 nan 8.270 nan 0.000 0.422 17 A N 1.143 124.009 122.820 0.077 0.000 1.865 17 A HA -0.215 4.104 4.320 -0.003 0.000 0.217 17 A C 1.971 179.587 177.584 0.053 0.000 1.191 17 A CA 1.391 53.470 52.037 0.070 0.000 0.623 17 A CB -0.718 18.333 19.000 0.086 0.000 0.826 17 A HN 0.315 nan 8.150 nan 0.000 0.444 18 I N 0.358 120.963 120.570 0.057 0.000 2.145 18 I HA -0.283 3.886 4.170 -0.003 0.000 0.244 18 I C 2.515 178.633 176.117 0.002 0.000 1.075 18 I CA 2.401 63.705 61.300 0.006 0.000 1.332 18 I CB -2.133 35.892 38.000 0.040 0.000 1.033 18 I HN 0.310 nan 8.210 nan 0.000 0.410 19 T N 0.063 114.630 114.554 0.022 0.000 2.777 19 T HA -0.190 4.158 4.350 -0.003 0.000 0.266 19 T C 1.840 176.542 174.700 0.004 0.000 1.040 19 T CA 1.406 63.512 62.100 0.010 0.000 1.141 19 T CB -0.226 68.651 68.868 0.015 0.000 0.868 19 T HN 0.418 nan 8.240 nan 0.000 0.444 20 E N 1.265 121.476 120.200 0.018 0.000 2.038 20 E HA -0.215 4.133 4.350 -0.003 0.000 0.195 20 E C 2.038 178.653 176.600 0.025 0.000 1.000 20 E CA 1.415 57.823 56.400 0.014 0.000 0.803 20 E CB -0.152 29.568 29.700 0.034 0.000 0.750 20 E HN 0.387 nan 8.360 nan 0.000 0.448 21 N N 0.043 118.792 118.700 0.080 0.000 2.137 21 N HA -0.171 4.567 4.740 -0.003 0.000 0.190 21 N C 1.770 177.386 175.510 0.176 0.000 1.017 21 N CA 1.357 54.523 53.050 0.194 0.000 0.859 21 N CB -0.298 38.265 38.487 0.127 0.000 1.002 21 N HN 0.028 nan 8.380 nan 0.000 0.428 22 V N 0.984 120.943 119.914 0.076 0.000 2.323 22 V HA -0.208 3.910 4.120 -0.003 0.000 0.244 22 V C 2.197 178.232 176.094 -0.098 0.000 1.041 22 V CA 1.488 63.800 62.300 0.021 0.000 1.025 22 V CB -0.552 31.266 31.823 -0.008 0.000 0.656 22 V HN 0.344 nan 8.190 nan 0.000 0.451 23 Q N 0.088 119.834 119.800 -0.090 0.000 1.985 23 Q HA -0.295 4.043 4.340 -0.003 0.000 0.207 23 Q C 2.338 178.216 176.000 -0.203 0.000 0.996 23 Q CA 2.014 57.744 55.803 -0.122 0.000 0.851 23 Q CB -0.377 28.307 28.738 -0.089 0.000 0.921 23 Q HN 0.572 nan 8.270 nan 0.000 0.418 24 K N 0.380 120.619 120.400 -0.269 0.000 2.089 24 K HA -0.265 4.053 4.320 -0.003 0.000 0.210 24 K C 2.065 178.311 176.600 -0.590 0.000 1.048 24 K CA 1.648 57.646 56.287 -0.482 0.000 0.926 24 K CB -0.152 31.894 32.500 -0.757 0.000 0.714 24 K HN 0.137 nan 8.250 nan 0.000 0.448 25 E N 0.877 120.762 120.200 -0.525 0.000 2.072 25 E HA -0.129 4.220 4.350 -0.003 0.000 0.191 25 E C 1.834 178.233 176.600 -0.335 0.000 0.985 25 E CA 1.336 57.474 56.400 -0.436 0.000 0.801 25 E CB -0.289 29.049 29.700 -0.603 0.000 0.750 25 E HN 0.275 nan 8.360 nan 0.000 0.452 26 C N 0.805 119.934 119.300 -0.284 0.000 2.413 26 C HA -0.116 4.343 4.460 -0.003 0.000 0.277 26 C C 2.481 177.376 174.990 -0.159 0.000 1.265 26 C CA 1.115 60.014 59.018 -0.199 0.000 1.752 26 C CB -1.003 26.643 27.740 -0.157 0.000 1.998 26 C HN 0.531 nan 8.230 nan 0.000 0.489 27 Q N -0.099 119.596 119.800 -0.175 0.000 2.437 27 Q HA -0.074 4.265 4.340 -0.003 0.000 0.210 27 Q C 1.903 177.829 176.000 -0.122 0.000 0.972 27 Q CA 0.883 56.604 55.803 -0.138 0.000 0.903 27 Q CB -0.057 28.592 28.738 -0.148 0.000 0.967 27 Q HN 0.712 nan 8.270 nan 0.000 0.486 28 R N -0.441 119.973 120.500 -0.144 0.000 2.362 28 R HA 0.240 4.579 4.340 -0.003 0.000 0.227 28 R C 0.014 176.268 176.300 -0.076 0.000 0.905 28 R CA -0.036 56.004 56.100 -0.101 0.000 1.067 28 R CB 0.515 30.753 30.300 -0.103 0.000 1.078 28 R HN 0.077 nan 8.270 nan 0.000 0.516 29 L N 1.980 123.151 121.223 -0.088 0.000 2.322 29 L HA 0.442 4.781 4.340 -0.003 0.000 0.279 29 L C -2.155 174.692 176.870 -0.038 0.000 1.036 29 L CA -2.384 52.419 54.840 -0.061 0.000 0.807 29 L CB 1.164 43.175 42.059 -0.080 0.000 1.226 29 L HN -0.257 nan 8.230 nan 0.000 0.433 30 P HA -0.004 nan 4.420 nan 0.000 0.270 30 P C 0.326 177.620 177.300 -0.008 0.000 1.223 30 P CA -0.411 62.685 63.100 -0.007 0.000 0.785 30 P CB 0.445 32.150 31.700 0.008 0.000 0.923 31 E N 0.496 120.691 120.200 -0.007 0.000 2.396 31 E HA -0.133 4.215 4.350 -0.003 0.000 0.200 31 E C 1.403 178.004 176.600 0.003 0.000 1.023 31 E CA 1.381 57.777 56.400 -0.007 0.000 0.857 31 E CB -0.808 28.888 29.700 -0.007 0.000 0.775 31 E HN 0.585 nan 8.360 nan 0.000 0.525 32 G N 0.454 109.260 108.800 0.009 0.000 2.796 32 G HA2 -0.014 3.945 3.960 -0.003 0.000 0.210 32 G HA3 -0.014 3.945 3.960 -0.003 0.000 0.210 32 G C 0.464 175.385 174.900 0.036 0.000 1.146 32 G CA 0.021 45.132 45.100 0.019 0.000 0.779 32 G HN 0.150 nan 8.290 nan 0.000 0.535 33 T N 2.008 116.581 114.554 0.031 0.000 2.761 33 T HA 0.569 4.918 4.350 -0.003 0.000 0.296 33 T C 0.443 175.168 174.700 0.042 0.000 0.934 33 T CA -0.074 62.051 62.100 0.042 0.000 1.091 33 T CB 1.472 70.356 68.868 0.027 0.000 0.896 33 T HN 0.321 nan 8.240 nan 0.000 0.515 34 A N 3.803 126.672 122.820 0.083 0.000 2.286 34 A HA 0.709 5.027 4.320 -0.003 0.000 0.286 34 A C -0.422 177.203 177.584 0.069 0.000 1.097 34 A CA -0.682 51.421 52.037 0.110 0.000 0.821 34 A CB 0.499 19.652 19.000 0.255 0.000 1.076 34 A HN 0.684 nan 8.150 nan 0.000 0.490 35 L N 2.040 123.303 121.223 0.067 0.000 2.345 35 L HA 0.539 4.877 4.340 -0.003 0.000 0.274 35 L C -1.863 175.039 176.870 0.054 0.000 0.999 35 L CA -0.288 54.558 54.840 0.010 0.000 0.849 35 L CB 0.361 42.352 42.059 -0.113 0.000 1.220 35 L HN 0.571 nan 8.230 nan 0.000 0.422 36 F N 3.304 123.106 119.950 -0.246 0.000 2.410 36 F HA 0.528 5.053 4.527 -0.003 0.000 0.349 36 F C 0.892 176.571 175.800 -0.203 0.000 1.117 36 F CA -0.780 57.033 58.000 -0.312 0.000 1.104 36 F CB 1.724 40.513 39.000 -0.352 0.000 1.122 36 F HN 0.587 nan 8.300 nan 0.000 0.483 37 A N 4.312 127.029 122.820 -0.172 0.000 2.343 37 A HA 0.479 4.797 4.320 -0.003 0.000 0.305 37 A C -0.404 177.257 177.584 0.128 0.000 1.308 37 A CA -0.594 51.436 52.037 -0.013 0.000 0.949 37 A CB 0.076 19.059 19.000 -0.029 0.000 1.148 37 A HN 0.694 nan 8.150 nan 0.000 0.545 38 V N 4.920 124.920 119.914 0.143 0.000 2.439 38 V HA 0.375 4.494 4.120 -0.003 0.000 0.271 38 V C 0.514 176.803 176.094 0.326 0.000 1.040 38 V CA 0.675 63.109 62.300 0.224 0.000 1.002 38 V CB 0.837 32.803 31.823 0.238 0.000 1.000 38 V HN 1.240 nan 8.190 nan 0.000 0.477 39 V N 3.785 123.895 119.914 0.327 0.000 2.988 39 V HA 0.397 4.516 4.120 -0.003 0.000 0.356 39 V C 0.683 176.950 176.094 0.289 0.000 1.380 39 V CA -0.185 62.336 62.300 0.368 0.000 1.184 39 V CB -0.929 31.051 31.823 0.261 0.000 1.204 39 V HN 0.980 nan 8.190 nan 0.000 0.530 40 K N 0.888 121.437 120.400 0.247 0.000 2.188 40 K HA 0.597 4.915 4.320 -0.003 0.000 0.246 40 K C 0.805 177.416 176.600 0.018 0.000 1.026 40 K CA 0.239 56.580 56.287 0.090 0.000 0.871 40 K CB 0.115 32.635 32.500 0.034 0.000 1.042 40 K HN 1.280 nan 8.250 nan 0.000 0.509 41 A N 1.200 124.000 122.820 -0.033 0.000 2.560 41 A HA -0.266 4.053 4.320 -0.003 0.000 0.299 41 A C 0.280 177.863 177.584 -0.002 0.000 1.484 41 A CA 1.166 53.167 52.037 -0.059 0.000 0.749 41 A CB -2.470 16.434 19.000 -0.160 0.000 1.072 41 A HN 1.042 nan 8.150 nan 0.000 0.426 42 N N -1.975 116.749 118.700 0.040 0.000 2.696 42 N HA 0.035 4.774 4.740 -0.003 0.000 0.256 42 N C 1.078 176.666 175.510 0.130 0.000 1.031 42 N CA 2.421 55.516 53.050 0.075 0.000 0.730 42 N CB -1.274 37.250 38.487 0.061 0.000 0.894 42 N HN 2.413 nan 8.380 nan 0.000 0.544 43 G N 0.961 109.876 108.800 0.191 0.000 2.356 43 G HA2 -0.341 3.617 3.960 -0.003 0.000 0.296 43 G HA3 -0.341 3.617 3.960 -0.003 0.000 0.296 43 G C 0.133 175.097 174.900 0.107 0.000 1.022 43 G CA 0.549 45.799 45.100 0.250 0.000 0.961 43 G HN 0.996 nan 8.290 nan 0.000 0.510 44 Y N -2.514 117.710 120.300 -0.126 0.000 3.389 44 Y HA -0.163 4.385 4.550 -0.003 0.000 0.213 44 Y C 2.061 177.971 175.900 0.016 0.000 1.272 44 Y CA 1.778 59.797 58.100 -0.135 0.000 1.444 44 Y CB -1.712 36.499 38.460 -0.416 0.000 1.445 44 Y HN 2.020 nan 8.280 nan 0.000 0.583 45 G N -1.700 107.186 108.800 0.144 0.000 2.184 45 G HA2 -0.409 3.550 3.960 -0.003 0.000 0.264 45 G HA3 -0.409 3.550 3.960 -0.003 0.000 0.264 45 G C 0.576 175.539 174.900 0.106 0.000 0.975 45 G CA 0.753 45.927 45.100 0.123 0.000 0.642 45 G HN 0.641 nan 8.290 nan 0.000 0.536 46 H N -0.091 118.974 119.070 -0.008 0.000 2.595 46 H HA 0.465 5.019 4.556 -0.003 0.000 0.265 46 H C 1.582 177.039 175.328 0.215 0.000 0.953 46 H CA 1.298 57.384 56.048 0.064 0.000 1.197 46 H CB 0.794 30.543 29.762 -0.022 0.000 1.438 46 H HN 1.474 nan 8.280 nan 0.000 0.531 47 G N 0.186 109.152 108.800 0.275 0.000 3.199 47 G HA2 0.120 4.078 3.960 -0.003 0.000 0.680 47 G HA3 0.120 4.078 3.960 -0.003 0.000 0.680 47 G C 0.807 175.793 174.900 0.143 0.000 1.197 47 G CA -0.103 45.135 45.100 0.229 0.000 1.143 47 G HN 0.470 nan 8.290 nan 0.000 0.492 48 A N 2.169 125.049 122.820 0.100 0.000 1.852 48 A HA 0.023 4.342 4.320 -0.003 0.000 0.217 48 A C 2.707 180.290 177.584 -0.002 0.000 1.215 48 A CA 3.224 55.300 52.037 0.064 0.000 0.641 48 A CB -0.809 18.208 19.000 0.029 0.000 0.838 48 A HN 1.638 nan 8.150 nan 0.000 0.450 49 V N 1.506 121.391 119.914 -0.049 0.000 2.252 49 V HA -0.309 3.809 4.120 -0.003 0.000 0.249 49 V C 2.694 178.722 176.094 -0.111 0.000 1.056 49 V CA 2.436 64.675 62.300 -0.102 0.000 1.022 49 V CB -1.071 30.696 31.823 -0.094 0.000 0.641 49 V HN 0.820 nan 8.190 nan 0.000 0.445 50 E N 0.047 120.152 120.200 -0.159 0.000 2.153 50 E HA -0.174 4.175 4.350 -0.003 0.000 0.194 50 E C 2.229 178.792 176.600 -0.061 0.000 0.988 50 E CA 1.633 57.896 56.400 -0.228 0.000 0.811 50 E CB -0.623 28.682 29.700 -0.658 0.000 0.746 50 E HN 0.554 nan 8.360 nan 0.000 0.466 51 S N 1.383 117.108 115.700 0.042 0.000 2.368 51 S HA -0.003 4.466 4.470 -0.003 0.000 0.224 51 S C 2.175 176.851 174.600 0.126 0.000 1.029 51 S CA 1.044 59.337 58.200 0.154 0.000 0.988 51 S CB -0.240 63.136 63.200 0.293 0.000 0.838 51 S HN 0.513 nan 8.310 nan 0.000 0.462 52 A N 1.807 124.675 122.820 0.080 0.000 1.877 52 A HA -0.154 4.164 4.320 -0.003 0.000 0.216 52 A C 2.022 179.693 177.584 0.144 0.000 1.186 52 A CA 1.897 53.993 52.037 0.098 0.000 0.620 52 A CB -0.568 18.234 19.000 -0.329 0.000 0.822 52 A HN 0.464 nan 8.150 nan 0.000 0.443 53 K N -0.470 119.938 120.400 0.014 0.000 2.097 53 K HA -0.087 4.231 4.320 -0.003 0.000 0.206 53 K C 2.112 178.740 176.600 0.047 0.000 1.049 53 K CA 1.245 57.543 56.287 0.019 0.000 0.933 53 K CB -0.298 32.179 32.500 -0.037 0.000 0.717 53 K HN 0.387 nan 8.250 nan 0.000 0.442 54 A N 0.932 123.779 122.820 0.045 0.000 1.872 54 A HA -0.018 4.300 4.320 -0.003 0.000 0.214 54 A C 2.323 179.937 177.584 0.051 0.000 1.187 54 A CA 1.558 53.623 52.037 0.046 0.000 0.614 54 A CB -0.815 18.220 19.000 0.058 0.000 0.826 54 A HN 0.448 nan 8.150 nan 0.000 0.442 55 A N 0.241 123.108 122.820 0.078 0.000 1.873 55 A HA -0.260 4.059 4.320 -0.003 0.000 0.218 55 A C 2.086 179.687 177.584 0.029 0.000 1.193 55 A CA 2.638 54.710 52.037 0.058 0.000 0.629 55 A CB -0.570 18.506 19.000 0.128 0.000 0.826 55 A HN 0.490 nan 8.150 nan 0.000 0.447 56 K N 0.294 120.756 120.400 0.104 0.000 2.020 56 K HA -0.167 4.151 4.320 -0.003 0.000 0.212 56 K C 1.780 178.382 176.600 0.004 0.000 1.050 56 K CA 2.163 58.480 56.287 0.050 0.000 0.929 56 K CB -0.334 32.264 32.500 0.164 0.000 0.714 56 K HN 0.488 nan 8.250 nan 0.000 0.443 57 K N -0.921 119.491 120.400 0.020 0.000 2.520 57 K HA -0.099 4.220 4.320 -0.003 0.000 0.197 57 K C 1.528 178.120 176.600 -0.013 0.000 1.044 57 K CA 1.059 57.349 56.287 0.004 0.000 0.938 57 K CB -0.146 32.361 32.500 0.012 0.000 0.767 57 K HN 0.405 nan 8.250 nan 0.000 0.481 58 G N -0.493 108.292 108.800 -0.025 0.000 3.159 58 G HA2 0.262 4.221 3.960 -0.003 0.000 0.232 58 G HA3 0.262 4.221 3.960 -0.003 0.000 0.232 58 G C 0.754 175.613 174.900 -0.068 0.000 1.116 58 G CA 0.245 45.319 45.100 -0.042 0.000 0.767 58 G HN 0.349 nan 8.290 nan 0.000 0.547 59 G N -1.165 107.592 108.800 -0.072 0.000 2.205 59 G HA2 0.184 4.143 3.960 -0.003 0.000 0.180 59 G HA3 0.184 4.143 3.960 -0.003 0.000 0.180 59 G C 0.555 175.379 174.900 -0.128 0.000 1.004 59 G CA 0.001 45.048 45.100 -0.089 0.000 0.670 59 G HN 1.223 nan 8.290 nan 0.000 0.496 60 A N 0.963 123.683 122.820 -0.166 0.000 2.520 60 A HA 0.586 4.904 4.320 -0.003 0.000 0.245 60 A C 1.352 178.706 177.584 -0.383 0.000 1.072 60 A CA 1.812 53.665 52.037 -0.307 0.000 0.761 60 A CB 0.179 18.943 19.000 -0.393 0.000 1.004 60 A HN 1.616 nan 8.150 nan 0.000 0.499 61 T N -0.429 113.847 114.554 -0.463 0.000 3.231 61 T HA 0.558 4.906 4.350 -0.003 0.000 0.292 61 T C 0.323 174.541 174.700 -0.804 0.000 1.001 61 T CA 0.372 62.219 62.100 -0.421 0.000 0.920 61 T CB -0.274 68.501 68.868 -0.155 0.000 1.140 61 T HN 1.925 nan 8.240 nan 0.000 0.525 62 G N 0.513 108.443 108.800 -1.450 0.000 2.519 62 G HA2 0.534 4.492 3.960 -0.003 0.000 0.292 62 G HA3 0.534 4.492 3.960 -0.003 0.000 0.292 62 G C -2.032 171.836 174.900 -1.720 0.000 1.507 62 G CA -0.890 42.954 45.100 -2.094 0.000 0.806 62 G HN 0.160 nan 8.290 nan 0.000 0.523 63 F N -0.572 119.016 119.950 -0.604 0.000 2.599 63 F HA 0.675 5.200 4.527 -0.003 0.000 0.311 63 F C 0.153 175.925 175.800 -0.047 0.000 1.076 63 F CA -0.982 56.896 58.000 -0.205 0.000 0.937 63 F CB 2.188 41.107 39.000 -0.135 0.000 1.282 63 F HN 0.564 nan 8.300 nan 0.000 0.460 64 C N 2.326 121.746 119.300 0.199 0.000 2.379 64 C HA 0.914 5.372 4.460 -0.003 0.000 0.323 64 C C -0.054 175.002 174.990 0.111 0.000 1.262 64 C CA -0.887 58.197 59.018 0.111 0.000 1.581 64 C CB 0.865 28.643 27.740 0.064 0.000 2.221 64 C HN 0.743 nan 8.230 nan 0.000 0.497 65 V N 0.346 120.294 119.914 0.056 0.000 3.141 65 V HA 0.988 5.106 4.120 -0.003 0.000 0.312 65 V C 0.112 176.213 176.094 0.012 0.000 1.157 65 V CA -0.428 61.898 62.300 0.043 0.000 1.041 65 V CB 1.614 33.449 31.823 0.020 0.000 1.071 65 V HN 0.932 nan 8.190 nan 0.000 0.441 66 A N 1.256 124.077 122.820 0.002 0.000 2.390 66 A HA 0.739 5.057 4.320 -0.003 0.000 0.232 66 A C 0.291 177.867 177.584 -0.015 0.000 1.233 66 A CA 0.107 52.137 52.037 -0.011 0.000 0.907 66 A CB -0.299 18.689 19.000 -0.021 0.000 0.967 66 A HN 0.749 nan 8.150 nan 0.000 0.512 67 L N -1.362 119.850 121.223 -0.018 0.000 2.376 67 L HA 0.360 4.698 4.340 -0.003 0.000 0.258 67 L C 0.974 177.821 176.870 -0.038 0.000 1.013 67 L CA -0.944 53.883 54.840 -0.023 0.000 0.822 67 L CB 1.603 43.644 42.059 -0.030 0.000 1.388 67 L HN 0.168 nan 8.230 nan 0.000 0.413 68 L N 1.573 122.771 121.223 -0.041 0.000 1.976 68 L HA -0.169 4.169 4.340 -0.003 0.000 0.209 68 L C 2.097 178.878 176.870 -0.147 0.000 1.071 68 L CA 2.234 57.029 54.840 -0.076 0.000 0.746 68 L CB -0.669 41.348 42.059 -0.070 0.000 0.890 68 L HN 0.850 nan 8.230 nan 0.000 0.432 69 D N -1.342 118.964 120.400 -0.156 0.000 2.263 69 D HA -0.244 4.394 4.640 -0.003 0.000 0.208 69 D C 1.645 177.865 176.300 -0.134 0.000 0.971 69 D CA 1.173 55.069 54.000 -0.173 0.000 0.867 69 D CB -0.313 40.399 40.800 -0.145 0.000 0.929 69 D HN 0.616 nan 8.370 nan 0.000 0.492 70 E N 0.683 120.826 120.200 -0.095 0.000 2.150 70 E HA -0.062 4.286 4.350 -0.003 0.000 0.193 70 E C 2.216 178.765 176.600 -0.086 0.000 0.985 70 E CA 0.864 57.222 56.400 -0.070 0.000 0.814 70 E CB 0.027 29.703 29.700 -0.040 0.000 0.752 70 E HN 0.383 nan 8.360 nan 0.000 0.466 71 A N 1.293 124.051 122.820 -0.103 0.000 1.854 71 A HA -0.124 4.195 4.320 -0.003 0.000 0.214 71 A C 2.142 179.632 177.584 -0.157 0.000 1.192 71 A CA 0.757 52.732 52.037 -0.104 0.000 0.611 71 A CB -0.562 18.388 19.000 -0.083 0.000 0.832 71 A HN 0.115 nan 8.150 nan 0.000 0.442 72 I N -0.085 120.314 120.570 -0.286 0.000 2.185 72 I HA -0.340 3.828 4.170 -0.003 0.000 0.246 72 I C 2.590 178.615 176.117 -0.153 0.000 1.088 72 I CA 2.046 63.094 61.300 -0.420 0.000 1.347 72 I CB -0.433 37.216 38.000 -0.585 0.000 1.041 72 I HN 0.577 nan 8.210 nan 0.000 0.415 73 E N 1.389 121.517 120.200 -0.121 0.000 2.118 73 E HA -0.231 4.117 4.350 -0.003 0.000 0.195 73 E C 2.365 178.923 176.600 -0.071 0.000 0.992 73 E CA 1.213 57.571 56.400 -0.071 0.000 0.804 73 E CB -0.012 29.650 29.700 -0.063 0.000 0.741 73 E HN 0.507 nan 8.360 nan 0.000 0.458 74 L N 0.201 121.364 121.223 -0.099 0.000 2.056 74 L HA -0.148 4.190 4.340 -0.003 0.000 0.207 74 L C 2.870 179.684 176.870 -0.094 0.000 1.078 74 L CA 0.713 55.467 54.840 -0.144 0.000 0.749 74 L CB -0.349 41.583 42.059 -0.211 0.000 0.901 74 L HN 0.066 nan 8.230 nan 0.000 0.433 75 R N 0.260 120.749 120.500 -0.019 0.000 2.080 75 R HA -0.222 4.116 4.340 -0.003 0.000 0.236 75 R C 2.056 178.397 176.300 0.067 0.000 1.137 75 R CA 1.730 57.876 56.100 0.077 0.000 0.943 75 R CB -0.753 29.718 30.300 0.285 0.000 0.846 75 R HN 0.479 nan 8.270 nan 0.000 0.431 76 E N 0.457 120.703 120.200 0.078 0.000 2.085 76 E HA -0.156 4.193 4.350 -0.003 0.000 0.194 76 E C 1.619 178.224 176.600 0.008 0.000 0.994 76 E CA 1.364 57.798 56.400 0.058 0.000 0.801 76 E CB -0.083 29.649 29.700 0.053 0.000 0.743 76 E HN 0.305 nan 8.360 nan 0.000 0.453 77 A N -0.052 122.754 122.820 -0.024 0.000 2.178 77 A HA 0.069 4.387 4.320 -0.003 0.000 0.218 77 A C 1.877 179.433 177.584 -0.047 0.000 1.157 77 A CA 1.391 53.401 52.037 -0.046 0.000 0.689 77 A CB -0.605 18.345 19.000 -0.083 0.000 0.787 77 A HN 0.623 nan 8.150 nan 0.000 0.465 78 G N -1.848 106.931 108.800 -0.035 0.000 2.184 78 G HA2 -0.106 3.853 3.960 -0.003 0.000 0.206 78 G HA3 -0.106 3.853 3.960 -0.003 0.000 0.206 78 G C 0.393 175.271 174.900 -0.037 0.000 0.995 78 G CA 0.307 45.391 45.100 -0.027 0.000 0.651 78 G HN 1.734 nan 8.290 nan 0.000 0.511 79 V N -1.107 118.758 119.914 -0.081 0.000 2.521 79 V HA 0.713 4.831 4.120 -0.003 0.000 0.286 79 V C 0.789 176.874 176.094 -0.015 0.000 1.034 79 V CA 0.478 62.722 62.300 -0.093 0.000 1.045 79 V CB 1.675 33.315 31.823 -0.305 0.000 0.974 79 V HN 0.145 nan 8.190 nan 0.000 0.480 80 Q N 2.369 122.187 119.800 0.029 0.000 2.198 80 Q HA 0.303 4.642 4.340 -0.003 0.000 0.209 80 Q C -0.286 175.757 176.000 0.073 0.000 0.848 80 Q CA 0.087 55.919 55.803 0.048 0.000 0.974 80 Q CB 0.166 28.926 28.738 0.037 0.000 1.115 80 Q HN 1.042 nan 8.270 nan 0.000 0.494 81 D N -0.119 120.347 120.400 0.109 0.000 2.388 81 D HA 0.274 4.913 4.640 -0.003 0.000 0.254 81 D C -2.416 173.938 176.300 0.090 0.000 1.111 81 D CA -1.648 52.411 54.000 0.098 0.000 0.993 81 D CB 0.471 41.342 40.800 0.117 0.000 1.118 81 D HN -0.096 nan 8.370 nan 0.000 0.502 82 P HA 0.161 nan 4.420 nan 0.000 0.268 82 P C -0.723 176.610 177.300 0.056 0.000 1.204 82 P CA 0.329 63.483 63.100 0.091 0.000 0.768 82 P CB 0.433 32.255 31.700 0.204 0.000 0.842 83 I N 3.525 124.161 120.570 0.110 0.000 2.410 83 I HA 0.255 4.424 4.170 -0.003 0.000 0.286 83 I C -0.542 175.611 176.117 0.061 0.000 1.009 83 I CA -0.921 60.438 61.300 0.099 0.000 1.111 83 I CB 1.583 39.627 38.000 0.073 0.000 1.262 83 I HN 0.131 nan 8.210 nan 0.000 0.443 84 L N 8.386 129.626 121.223 0.028 0.000 2.265 84 L HA 0.540 4.878 4.340 -0.003 0.000 0.289 84 L C -0.437 176.383 176.870 -0.083 0.000 1.033 84 L CA -0.060 54.712 54.840 -0.114 0.000 0.814 84 L CB 0.899 42.762 42.059 -0.326 0.000 1.203 84 L HN 0.390 nan 8.230 nan 0.000 0.423 85 I N 6.283 126.812 120.570 -0.069 0.000 2.396 85 I HA 0.068 4.236 4.170 -0.003 0.000 0.289 85 I C 1.063 177.147 176.117 -0.055 0.000 1.056 85 I CA -0.097 61.180 61.300 -0.039 0.000 1.365 85 I CB 1.071 39.061 38.000 -0.016 0.000 1.407 85 I HN 0.706 nan 8.210 nan 0.000 0.509 86 L N 4.870 126.073 121.223 -0.034 0.000 2.395 86 L HA -0.016 4.323 4.340 -0.003 0.000 0.218 86 L C 1.132 178.023 176.870 0.036 0.000 1.130 86 L CA 0.442 55.281 54.840 -0.001 0.000 0.826 86 L CB -0.497 41.558 42.059 -0.006 0.000 0.941 86 L HN 0.730 nan 8.230 nan 0.000 0.451 87 S N -1.841 113.856 115.700 -0.004 0.000 2.759 87 S HA 0.544 5.012 4.470 -0.003 0.000 0.310 87 S C -0.154 174.405 174.600 -0.068 0.000 1.123 87 S CA -0.880 57.305 58.200 -0.024 0.000 0.959 87 S CB 1.808 64.991 63.200 -0.027 0.000 1.172 87 S HN -0.180 nan 8.310 nan 0.000 0.539 88 V N 0.903 120.754 119.914 -0.106 0.000 2.872 88 V HA 0.309 4.427 4.120 -0.003 0.000 0.307 88 V C -0.197 175.839 176.094 -0.098 0.000 1.072 88 V CA -0.137 62.050 62.300 -0.188 0.000 1.148 88 V CB 0.942 32.656 31.823 -0.182 0.000 0.954 88 V HN 0.693 nan 8.190 nan 0.000 0.490 89 V N 2.888 122.739 119.914 -0.105 0.000 2.588 89 V HA 0.345 4.463 4.120 -0.003 0.000 0.304 89 V C -0.547 175.705 176.094 0.264 0.000 1.042 89 V CA -1.048 61.313 62.300 0.102 0.000 0.877 89 V CB 2.042 33.952 31.823 0.146 0.000 0.996 89 V HN 0.916 nan 8.190 nan 0.000 0.425 90 D N 2.726 123.254 120.400 0.214 0.000 2.443 90 D HA 0.051 4.690 4.640 -0.003 0.000 0.234 90 D C 1.150 177.545 176.300 0.159 0.000 1.172 90 D CA 0.236 54.299 54.000 0.104 0.000 0.878 90 D CB 0.868 41.531 40.800 -0.227 0.000 1.204 90 D HN 0.347 nan 8.370 nan 0.000 0.453 91 L N 1.268 122.540 121.223 0.082 0.000 2.156 91 L HA -0.128 4.210 4.340 -0.003 0.000 0.208 91 L C 2.381 179.203 176.870 -0.081 0.000 1.095 91 L CA 1.132 55.957 54.840 -0.025 0.000 0.770 91 L CB -0.338 41.614 42.059 -0.177 0.000 0.914 91 L HN 0.483 nan 8.230 nan 0.000 0.439 92 A N -0.370 122.317 122.820 -0.222 0.000 2.032 92 A HA -0.227 4.092 4.320 -0.003 0.000 0.221 92 A C 1.723 179.255 177.584 -0.087 0.000 1.165 92 A CA 1.513 53.400 52.037 -0.252 0.000 0.645 92 A CB -0.807 17.911 19.000 -0.471 0.000 0.807 92 A HN 0.587 nan 8.150 nan 0.000 0.453 93 Y N -1.476 118.886 120.300 0.104 0.000 2.524 93 Y HA 0.169 4.718 4.550 -0.003 0.000 0.266 93 Y C 1.821 177.812 175.900 0.151 0.000 1.180 93 Y CA -0.493 57.675 58.100 0.115 0.000 1.244 93 Y CB 0.196 38.720 38.460 0.107 0.000 1.125 93 Y HN 0.072 nan 8.280 nan 0.000 0.524 94 V N 1.203 121.270 119.914 0.253 0.000 2.332 94 V HA -0.234 3.884 4.120 -0.003 0.000 0.248 94 V C -0.510 175.713 176.094 0.215 0.000 1.055 94 V CA 1.828 64.276 62.300 0.247 0.000 1.038 94 V CB -1.476 30.416 31.823 0.115 0.000 0.651 94 V HN 0.308 nan 8.190 nan 0.000 0.450 95 P HA -0.145 nan 4.420 nan 0.000 0.216 95 P C 1.776 179.191 177.300 0.191 0.000 1.153 95 P CA 1.281 64.472 63.100 0.153 0.000 0.858 95 P CB -0.118 31.658 31.700 0.126 0.000 0.789 96 L N -1.743 119.617 121.223 0.227 0.000 2.261 96 L HA -0.161 4.177 4.340 -0.003 0.000 0.216 96 L C 2.312 179.359 176.870 0.294 0.000 1.114 96 L CA 1.397 56.395 54.840 0.264 0.000 0.777 96 L CB -1.118 41.050 42.059 0.181 0.000 0.910 96 L HN -0.033 nan 8.230 nan 0.000 0.440 97 L N -1.257 120.119 121.223 0.256 0.000 2.156 97 L HA -0.148 4.191 4.340 -0.003 0.000 0.208 97 L C 2.299 179.314 176.870 0.242 0.000 1.095 97 L CA 0.539 55.531 54.840 0.253 0.000 0.770 97 L CB -0.420 41.807 42.059 0.280 0.000 0.914 97 L HN 0.229 nan 8.230 nan 0.000 0.439 98 I N -0.222 120.474 120.570 0.210 0.000 2.162 98 I HA -0.257 3.912 4.170 -0.003 0.000 0.238 98 I C 2.529 178.724 176.117 0.131 0.000 1.076 98 I CA 1.315 62.711 61.300 0.161 0.000 1.353 98 I CB -1.305 36.768 38.000 0.122 0.000 1.063 98 I HN 0.395 nan 8.210 nan 0.000 0.408 99 Q N 0.327 120.200 119.800 0.122 0.000 2.217 99 Q HA -0.243 4.095 4.340 -0.003 0.000 0.209 99 Q C 1.483 177.412 176.000 -0.119 0.000 0.988 99 Q CA 2.035 57.844 55.803 0.008 0.000 0.878 99 Q CB -0.043 28.710 28.738 0.025 0.000 0.909 99 Q HN 0.578 nan 8.270 nan 0.000 0.424 100 Y N -0.592 119.746 120.300 0.063 0.000 2.481 100 Y HA 0.136 4.685 4.550 -0.002 0.000 0.247 100 Y C -0.191 175.749 175.900 0.067 0.000 1.151 100 Y CA -0.038 58.094 58.100 0.053 0.000 1.238 100 Y CB 0.735 39.221 38.460 0.044 0.000 1.179 100 Y HN 0.101 nan 8.280 nan 0.000 0.524 101 D N 1.196 121.710 120.400 0.191 0.000 2.697 101 D HA -0.207 4.431 4.640 -0.003 0.000 0.235 101 D C -0.780 175.632 176.300 0.186 0.000 1.167 101 D CA 0.583 54.684 54.000 0.168 0.000 0.656 101 D CB -0.981 39.896 40.800 0.128 0.000 1.025 101 D HN 0.285 nan 8.370 nan 0.000 0.419 102 L N 0.144 121.488 121.223 0.203 0.000 2.379 102 L HA 0.429 4.768 4.340 -0.003 0.000 0.269 102 L C 0.888 177.863 176.870 0.174 0.000 1.084 102 L CA -0.820 54.122 54.840 0.169 0.000 0.802 102 L CB 1.575 43.721 42.059 0.144 0.000 1.175 102 L HN -0.071 nan 8.230 nan 0.000 0.448 103 S N 1.463 117.244 115.700 0.136 0.000 2.457 103 S HA 0.513 4.981 4.470 -0.003 0.000 0.289 103 S C -0.272 174.367 174.600 0.066 0.000 1.163 103 S CA -0.746 57.537 58.200 0.137 0.000 1.078 103 S CB 1.401 64.652 63.200 0.085 0.000 0.987 103 S HN 0.391 nan 8.310 nan 0.000 0.482 104 V N 0.818 120.807 119.914 0.125 0.000 2.667 104 V HA 0.773 4.892 4.120 -0.003 0.000 0.308 104 V C 0.341 176.468 176.094 0.054 0.000 1.048 104 V CA -0.843 61.485 62.300 0.048 0.000 0.928 104 V CB 1.486 33.328 31.823 0.032 0.000 1.004 104 V HN 0.710 nan 8.190 nan 0.000 0.444 105 T N 2.338 116.894 114.554 0.002 0.000 2.909 105 T HA 0.675 5.023 4.350 -0.003 0.000 0.286 105 T C -0.628 174.020 174.700 -0.088 0.000 1.002 105 T CA -0.202 61.975 62.100 0.129 0.000 1.074 105 T CB 1.138 70.151 68.868 0.242 0.000 0.984 105 T HN 0.824 nan 8.240 nan 0.000 0.495 106 V N 3.190 123.108 119.914 0.006 0.000 2.925 106 V HA 0.785 4.903 4.120 -0.003 0.000 0.311 106 V C 0.508 176.575 176.094 -0.045 0.000 1.104 106 V CA -0.415 61.791 62.300 -0.155 0.000 0.954 106 V CB 1.764 33.569 31.823 -0.031 0.000 1.022 106 V HN 1.076 nan 8.190 nan 0.000 0.427 107 A N 2.263 124.914 122.820 -0.281 0.000 2.600 107 A HA 0.543 4.861 4.320 -0.003 0.000 0.252 107 A C 0.572 177.466 177.584 -1.151 0.000 1.200 107 A CA 0.669 52.304 52.037 -0.671 0.000 0.981 107 A CB 0.418 19.153 19.000 -0.442 0.000 1.207 107 A HN 0.942 nan 8.150 nan 0.000 0.577 108 T N -2.455 111.784 114.554 -0.525 0.000 2.893 108 T HA 0.440 4.788 4.350 -0.003 0.000 0.293 108 T C 0.515 175.281 174.700 0.111 0.000 1.027 108 T CA -0.106 61.824 62.100 -0.283 0.000 0.988 108 T CB 1.631 70.438 68.868 -0.103 0.000 1.043 108 T HN 0.195 nan 8.240 nan 0.000 0.461 109 Q N 1.361 121.272 119.800 0.186 0.000 2.167 109 Q HA -0.033 4.306 4.340 -0.003 0.000 0.202 109 Q C 1.454 177.415 176.000 -0.064 0.000 0.970 109 Q CA 1.502 57.349 55.803 0.074 0.000 0.855 109 Q CB -0.466 28.291 28.738 0.031 0.000 0.911 109 Q HN 0.797 nan 8.270 nan 0.000 0.438 110 E N 0.491 120.684 120.200 -0.010 0.000 2.085 110 E HA -0.179 4.170 4.350 -0.003 0.000 0.194 110 E C 1.313 177.916 176.600 0.005 0.000 0.994 110 E CA 1.379 57.764 56.400 -0.026 0.000 0.801 110 E CB -0.424 29.274 29.700 -0.003 0.000 0.743 110 E HN 0.540 nan 8.360 nan 0.000 0.453 111 W N 0.890 122.144 121.300 -0.077 0.000 2.355 111 W HA -0.134 4.525 4.660 -0.003 0.000 0.309 111 W C 1.649 178.162 176.519 -0.009 0.000 1.206 111 W CA 1.465 58.788 57.345 -0.037 0.000 1.284 111 W CB -0.261 29.184 29.460 -0.026 0.000 1.145 111 W HN 0.011 nan 8.180 nan 0.000 0.502 112 L N 0.337 121.683 121.223 0.205 0.000 1.989 112 L HA -0.261 4.077 4.340 -0.003 0.000 0.211 112 L C 2.467 179.324 176.870 -0.023 0.000 1.071 112 L CA 2.030 56.931 54.840 0.101 0.000 0.749 112 L CB -1.172 40.859 42.059 -0.048 0.000 0.890 112 L HN 0.030 nan 8.230 nan 0.000 0.431 113 E N 0.234 120.275 120.200 -0.265 0.000 2.085 113 E HA -0.260 4.089 4.350 -0.003 0.000 0.194 113 E C 2.247 178.790 176.600 -0.095 0.000 0.994 113 E CA 1.332 57.610 56.400 -0.203 0.000 0.801 113 E CB -0.271 29.269 29.700 -0.268 0.000 0.743 113 E HN 0.549 nan 8.360 nan 0.000 0.453 114 A N 1.267 123.985 122.820 -0.170 0.000 2.014 114 A HA 0.060 4.379 4.320 -0.003 0.000 0.218 114 A C 2.330 179.755 177.584 -0.265 0.000 1.163 114 A CA 1.294 53.212 52.037 -0.199 0.000 0.652 114 A CB -0.308 18.554 19.000 -0.231 0.000 0.808 114 A HN 0.272 nan 8.150 nan 0.000 0.449 115 A N -0.321 122.274 122.820 -0.375 0.000 1.968 115 A HA 0.062 4.380 4.320 -0.003 0.000 0.217 115 A C 2.027 179.527 177.584 -0.140 0.000 1.169 115 A CA 1.156 52.962 52.037 -0.384 0.000 0.638 115 A CB -0.483 18.144 19.000 -0.623 0.000 0.812 115 A HN 0.479 nan 8.150 nan 0.000 0.446 116 L N -0.170 121.039 121.223 -0.023 0.000 2.129 116 L HA -0.164 4.175 4.340 -0.003 0.000 0.212 116 L C 0.955 177.760 176.870 -0.108 0.000 1.087 116 L CA 1.668 56.460 54.840 -0.080 0.000 0.757 116 L CB -0.882 41.212 42.059 0.058 0.000 0.896 116 L HN 0.480 nan 8.230 nan 0.000 0.434 117 Q N -0.091 119.660 119.800 -0.081 0.000 2.544 117 Q HA -0.040 4.298 4.340 -0.003 0.000 0.194 117 Q C 0.499 176.451 176.000 -0.081 0.000 1.104 117 Q CA 0.209 55.971 55.803 -0.067 0.000 1.131 117 Q CB -0.224 28.478 28.738 -0.060 0.000 1.210 117 Q HN 0.466 nan 8.270 nan 0.000 0.639 118 Q N -1.560 118.205 119.800 -0.059 0.000 2.374 118 Q HA -0.216 4.122 4.340 -0.003 0.000 0.281 118 Q C -0.992 174.975 176.000 -0.054 0.000 1.154 118 Q CA 0.582 56.356 55.803 -0.049 0.000 0.926 118 Q CB -1.589 27.120 28.738 -0.048 0.000 1.308 118 Q HN 0.277 nan 8.270 nan 0.000 0.520 119 L N 0.633 121.813 121.223 -0.073 0.000 2.439 119 L HA 0.416 4.755 4.340 -0.003 0.000 0.270 119 L C -0.178 176.645 176.870 -0.078 0.000 0.972 119 L CA 0.149 54.934 54.840 -0.092 0.000 0.836 119 L CB 2.094 44.043 42.059 -0.183 0.000 1.255 119 L HN 0.289 nan 8.230 nan 0.000 0.404 120 T N 5.751 120.275 114.554 -0.050 0.000 2.946 120 T HA 0.099 4.448 4.350 -0.003 0.000 0.312 120 T C -1.228 173.447 174.700 -0.043 0.000 1.066 120 T CA -0.163 61.916 62.100 -0.036 0.000 1.138 120 T CB 0.595 69.452 68.868 -0.019 0.000 1.014 120 T HN 0.661 nan 8.240 nan 0.000 0.544 121 P HA -0.184 nan 4.420 nan 0.000 0.219 121 P C 0.231 177.518 177.300 -0.022 0.000 1.161 121 P CA 1.661 64.749 63.100 -0.021 0.000 0.909 121 P CB 0.148 31.840 31.700 -0.013 0.000 0.793 122 E N -0.735 119.456 120.200 -0.016 0.000 3.909 122 E HA 0.218 4.566 4.350 -0.003 0.000 0.236 122 E C -0.500 176.099 176.600 -0.002 0.000 1.222 122 E CA -0.299 56.096 56.400 -0.008 0.000 1.205 122 E CB 0.639 30.337 29.700 -0.003 0.000 1.249 122 E HN -0.013 nan 8.360 nan 0.000 0.411 123 S N 0.992 116.687 115.700 -0.008 0.000 2.554 123 S HA -0.076 4.393 4.470 -0.003 0.000 0.290 123 S C 1.098 175.710 174.600 0.019 0.000 1.309 123 S CA 0.239 58.441 58.200 0.004 0.000 1.047 123 S CB 0.361 63.562 63.200 0.002 0.000 0.828 123 S HN 0.555 nan 8.310 nan 0.000 0.509 124 N N 1.823 120.536 118.700 0.022 0.000 2.461 124 N HA 0.059 4.797 4.740 -0.003 0.000 0.188 124 N C -0.355 175.180 175.510 0.041 0.000 1.134 124 N CA 0.051 53.117 53.050 0.028 0.000 0.878 124 N CB 0.130 38.630 38.487 0.022 0.000 0.972 124 N HN 0.368 nan 8.380 nan 0.000 0.456 125 T N 1.101 115.682 114.554 0.046 0.000 3.141 125 T HA 0.349 4.697 4.350 -0.003 0.000 0.377 125 T C -2.799 171.951 174.700 0.084 0.000 1.258 125 T CA -1.321 60.819 62.100 0.066 0.000 1.263 125 T CB 1.671 70.576 68.868 0.061 0.000 1.066 125 T HN -0.042 nan 8.240 nan 0.000 0.546 126 P HA 0.146 nan 4.420 nan 0.000 0.270 126 P C -0.392 177.032 177.300 0.205 0.000 1.223 126 P CA -0.698 62.488 63.100 0.143 0.000 0.785 126 P CB 0.737 32.537 31.700 0.167 0.000 0.923 127 L N 3.140 124.540 121.223 0.294 0.000 2.255 127 L HA 0.296 4.634 4.340 -0.003 0.000 0.289 127 L C 0.186 177.333 176.870 0.463 0.000 1.046 127 L CA -0.669 54.413 54.840 0.402 0.000 0.816 127 L CB 0.225 42.609 42.059 0.542 0.000 1.197 127 L HN 0.322 nan 8.230 nan 0.000 0.427 128 R N 4.346 125.063 120.500 0.362 0.000 2.387 128 R HA 0.166 4.504 4.340 -0.003 0.000 0.321 128 R C -0.315 176.220 176.300 0.392 0.000 1.174 128 R CA -0.193 56.122 56.100 0.358 0.000 1.002 128 R CB 0.122 30.612 30.300 0.317 0.000 1.028 128 R HN 0.504 nan 8.270 nan 0.000 0.482 129 V N -0.147 120.002 119.914 0.391 0.000 2.532 129 V HA 0.400 4.519 4.120 -0.003 0.000 0.295 129 V C -0.112 176.249 176.094 0.445 0.000 1.041 129 V CA -0.656 61.861 62.300 0.362 0.000 0.926 129 V CB 1.688 33.633 31.823 0.205 0.000 0.992 129 V HN 0.665 nan 8.190 nan 0.000 0.457 130 H N 4.255 123.491 119.070 0.277 0.000 2.547 130 H HA 0.512 5.067 4.556 -0.003 0.000 0.342 130 H C -1.019 174.597 175.328 0.480 0.000 1.048 130 H CA -0.619 55.649 56.048 0.366 0.000 1.204 130 H CB 2.142 32.033 29.762 0.214 0.000 1.493 130 H HN 0.613 nan 8.280 nan 0.000 0.511 131 L N 3.617 125.201 121.223 0.601 0.000 2.276 131 L HA 0.215 4.553 4.340 -0.003 0.000 0.286 131 L C 0.247 177.322 176.870 0.341 0.000 1.061 131 L CA -0.558 54.560 54.840 0.465 0.000 0.807 131 L CB 0.779 43.023 42.059 0.308 0.000 1.177 131 L HN 0.296 nan 8.230 nan 0.000 0.429 132 K N 3.258 123.734 120.400 0.127 0.000 2.211 132 K HA 0.452 4.771 4.320 -0.003 0.000 0.275 132 K C -1.128 175.391 176.600 -0.134 0.000 1.024 132 K CA -0.367 55.630 56.287 -0.483 0.000 0.887 132 K CB 1.599 33.795 32.500 -0.507 0.000 1.084 132 K HN 0.291 nan 8.250 nan 0.000 0.463 133 V N 4.285 124.065 119.914 -0.223 0.000 2.417 133 V HA 0.327 4.446 4.120 -0.003 0.000 0.291 133 V C -1.208 174.808 176.094 -0.130 0.000 1.024 133 V CA -0.783 61.505 62.300 -0.020 0.000 0.861 133 V CB 1.490 33.386 31.823 0.123 0.000 0.985 133 V HN 0.938 nan 8.190 nan 0.000 0.436 134 D N 4.419 124.776 120.400 -0.072 0.000 2.336 134 D HA 0.211 4.850 4.640 -0.003 0.000 0.249 134 D C 0.848 177.110 176.300 -0.064 0.000 1.213 134 D CA 0.244 54.191 54.000 -0.090 0.000 0.870 134 D CB 1.483 42.243 40.800 -0.066 0.000 1.076 134 D HN 0.781 nan 8.370 nan 0.000 0.483 135 T N 0.498 114.987 114.554 -0.107 0.000 3.228 135 T HA 0.494 4.843 4.350 -0.003 0.000 0.278 135 T C 1.075 175.722 174.700 -0.088 0.000 1.014 135 T CA 0.063 62.104 62.100 -0.099 0.000 0.904 135 T CB 0.514 69.293 68.868 -0.150 0.000 1.110 135 T HN 0.444 nan 8.240 nan 0.000 0.541 136 G N 1.173 109.967 108.800 -0.009 0.000 3.033 136 G HA2 -0.174 3.785 3.960 -0.003 0.000 0.208 136 G HA3 -0.174 3.785 3.960 -0.003 0.000 0.208 136 G C 0.640 175.665 174.900 0.207 0.000 1.006 136 G CA 0.245 45.435 45.100 0.150 0.000 0.808 136 G HN 0.306 nan 8.290 nan 0.000 0.499 137 M N 1.571 121.221 119.600 0.083 0.000 2.086 137 M HA 0.316 4.795 4.480 -0.003 0.000 0.261 137 M C 2.105 178.425 176.300 0.033 0.000 1.067 137 M CA 2.924 58.258 55.300 0.057 0.000 1.116 137 M CB -0.524 32.097 32.600 0.036 0.000 1.348 137 M HN 1.595 nan 8.290 nan 0.000 0.407 138 G N -0.596 108.212 108.800 0.013 0.000 2.157 138 G HA2 -0.336 3.622 3.960 -0.003 0.000 0.248 138 G HA3 -0.336 3.622 3.960 -0.003 0.000 0.248 138 G C 0.968 175.856 174.900 -0.021 0.000 0.979 138 G CA 0.842 45.942 45.100 -0.001 0.000 0.650 138 G HN 0.663 nan 8.290 nan 0.000 0.529 139 R N -0.558 119.926 120.500 -0.026 0.000 2.072 139 R HA 0.651 4.989 4.340 -0.003 0.000 0.214 139 R C 1.152 177.414 176.300 -0.063 0.000 1.168 139 R CA 0.813 56.891 56.100 -0.037 0.000 1.020 139 R CB 0.257 30.542 30.300 -0.024 0.000 0.914 139 R HN 0.445 nan 8.270 nan 0.000 0.449 140 I N -0.187 120.334 120.570 -0.082 0.000 3.074 140 I HA 0.603 4.771 4.170 -0.003 0.000 0.310 140 I C -0.499 175.519 176.117 -0.165 0.000 1.153 140 I CA -0.664 60.560 61.300 -0.126 0.000 0.993 140 I CB 2.484 40.411 38.000 -0.121 0.000 1.237 140 I HN 0.618 nan 8.210 nan 0.000 0.443 141 G N 1.896 110.558 108.800 -0.230 0.000 2.381 141 G HA2 0.045 4.004 3.960 -0.003 0.000 0.672 141 G HA3 0.045 4.004 3.960 -0.003 0.000 0.672 141 G C -1.404 173.340 174.900 -0.260 0.000 1.324 141 G CA -1.100 43.857 45.100 -0.238 0.000 0.975 141 G HN 0.306 nan 8.290 nan 0.000 0.593 142 F N 0.436 120.332 119.950 -0.090 0.000 2.427 142 F HA 0.480 5.006 4.527 -0.002 0.000 0.352 142 F C 1.890 177.657 175.800 -0.055 0.000 1.100 142 F CA -0.531 57.432 58.000 -0.061 0.000 1.191 142 F CB 1.257 40.227 39.000 -0.051 0.000 1.128 142 F HN 0.322 nan 8.300 nan 0.000 0.533 143 L N 1.137 122.424 121.223 0.106 0.000 2.418 143 L HA 0.072 4.410 4.340 -0.003 0.000 0.218 143 L C 0.574 177.478 176.870 0.057 0.000 1.125 143 L CA 0.811 55.682 54.840 0.051 0.000 0.835 143 L CB -0.272 41.799 42.059 0.020 0.000 0.953 143 L HN 0.546 nan 8.230 nan 0.000 0.454 144 T N -0.801 113.803 114.554 0.084 0.000 2.876 144 T HA 0.264 4.612 4.350 -0.003 0.000 0.289 144 T C -1.951 172.757 174.700 0.013 0.000 1.014 144 T CA -1.138 60.987 62.100 0.041 0.000 0.986 144 T CB 2.457 71.344 68.868 0.032 0.000 1.021 144 T HN -0.281 nan 8.240 nan 0.000 0.458 145 P HA -0.130 nan 4.420 nan 0.000 0.216 145 P C 1.399 178.662 177.300 -0.062 0.000 1.153 145 P CA 0.886 63.961 63.100 -0.043 0.000 0.858 145 P CB 0.382 32.057 31.700 -0.041 0.000 0.789 146 E N 0.219 120.394 120.200 -0.042 0.000 2.031 146 E HA -0.210 4.139 4.350 -0.003 0.000 0.193 146 E C 1.903 178.465 176.600 -0.064 0.000 0.994 146 E CA 1.612 57.984 56.400 -0.046 0.000 0.800 146 E CB -0.752 28.933 29.700 -0.024 0.000 0.752 146 E HN 0.262 nan 8.360 nan 0.000 0.447 147 E N -0.629 119.550 120.200 -0.035 0.000 2.038 147 E HA -0.192 4.156 4.350 -0.003 0.000 0.195 147 E C 2.142 178.596 176.600 -0.244 0.000 1.000 147 E CA 1.774 58.156 56.400 -0.030 0.000 0.803 147 E CB -0.297 29.486 29.700 0.137 0.000 0.750 147 E HN 0.272 nan 8.360 nan 0.000 0.448 148 T N 1.313 115.702 114.554 -0.276 0.000 2.597 148 T HA -0.265 4.083 4.350 -0.003 0.000 0.267 148 T C 1.835 176.280 174.700 -0.424 0.000 1.053 148 T CA 1.803 63.611 62.100 -0.486 0.000 1.165 148 T CB -0.252 68.486 68.868 -0.217 0.000 0.863 148 T HN 0.143 nan 8.240 nan 0.000 0.427 149 K N 0.652 120.903 120.400 -0.250 0.000 2.032 149 K HA -0.199 4.120 4.320 -0.003 0.000 0.209 149 K C 2.499 178.971 176.600 -0.213 0.000 1.048 149 K CA 1.610 57.773 56.287 -0.208 0.000 0.927 149 K CB -0.147 32.277 32.500 -0.127 0.000 0.712 149 K HN 0.443 nan 8.250 nan 0.000 0.441 150 Q N -0.284 119.412 119.800 -0.172 0.000 2.135 150 Q HA -0.172 4.167 4.340 -0.003 0.000 0.204 150 Q C 2.127 178.044 176.000 -0.139 0.000 0.981 150 Q CA 1.540 57.277 55.803 -0.109 0.000 0.856 150 Q CB -0.209 28.493 28.738 -0.060 0.000 0.902 150 Q HN 0.427 nan 8.270 nan 0.000 0.425 151 A N 0.468 123.103 122.820 -0.309 0.000 1.877 151 A HA -0.159 4.159 4.320 -0.003 0.000 0.216 151 A C 2.369 179.760 177.584 -0.322 0.000 1.186 151 A CA 1.487 53.306 52.037 -0.364 0.000 0.620 151 A CB -0.804 17.669 19.000 -0.879 0.000 0.822 151 A HN 0.213 nan 8.150 nan 0.000 0.443 152 V N 0.094 119.725 119.914 -0.472 0.000 2.261 152 V HA -0.290 3.828 4.120 -0.003 0.000 0.246 152 V C 2.655 178.521 176.094 -0.380 0.000 1.047 152 V CA 2.382 64.288 62.300 -0.657 0.000 1.015 152 V CB -0.832 30.553 31.823 -0.729 0.000 0.642 152 V HN 0.693 nan 8.190 nan 0.000 0.446 153 R N -0.817 119.557 120.500 -0.210 0.000 2.113 153 R HA -0.260 4.078 4.340 -0.003 0.000 0.244 153 R C 2.252 178.542 176.300 -0.017 0.000 1.142 153 R CA 2.434 58.476 56.100 -0.098 0.000 0.953 153 R CB -0.469 29.802 30.300 -0.047 0.000 0.860 153 R HN 0.479 nan 8.270 nan 0.000 0.438 154 F N 0.457 120.360 119.950 -0.079 0.000 2.113 154 F HA -0.155 4.371 4.527 -0.002 0.000 0.297 154 F C 2.030 177.907 175.800 0.128 0.000 1.103 154 F CA 1.447 59.479 58.000 0.054 0.000 1.248 154 F CB -0.286 38.730 39.000 0.026 0.000 0.999 154 F HN -0.184 nan 8.300 nan 0.000 0.475 155 V N 0.445 120.476 119.914 0.195 0.000 2.490 155 V HA -0.280 3.839 4.120 -0.003 0.000 0.250 155 V C 2.315 178.471 176.094 0.104 0.000 1.061 155 V CA 1.845 64.209 62.300 0.106 0.000 1.064 155 V CB -0.701 31.011 31.823 -0.185 0.000 0.670 155 V HN 0.402 nan 8.190 nan 0.000 0.461 156 Q N 0.435 120.206 119.800 -0.048 0.000 2.172 156 Q HA -0.100 4.239 4.340 -0.003 0.000 0.200 156 Q C 2.219 178.218 176.000 -0.002 0.000 0.964 156 Q CA 1.708 57.502 55.803 -0.016 0.000 0.855 156 Q CB -0.265 28.428 28.738 -0.076 0.000 0.918 156 Q HN 0.789 nan 8.270 nan 0.000 0.444 157 S N -0.328 115.333 115.700 -0.065 0.000 2.803 157 S HA 0.040 4.508 4.470 -0.003 0.000 0.228 157 S C -0.396 173.879 174.600 -0.541 0.000 0.953 157 S CA -0.231 57.812 58.200 -0.262 0.000 0.983 157 S CB -0.274 62.710 63.200 -0.360 0.000 0.784 157 S HN 0.250 nan 8.310 nan 0.000 0.498 158 H N 0.262 119.297 119.070 -0.058 0.000 3.240 158 H HA 0.386 4.940 4.556 -0.003 0.000 0.326 158 H C 0.195 175.544 175.328 0.035 0.000 1.015 158 H CA -0.914 55.111 56.048 -0.038 0.000 1.504 158 H CB 1.123 30.855 29.762 -0.050 0.000 1.754 158 H HN -0.137 nan 8.280 nan 0.000 0.505 159 K N 1.873 122.319 120.400 0.077 0.000 2.286 159 K HA -0.138 4.180 4.320 -0.003 0.000 0.203 159 K C 1.257 177.899 176.600 0.070 0.000 1.045 159 K CA 0.852 57.183 56.287 0.074 0.000 0.935 159 K CB 0.156 32.675 32.500 0.030 0.000 0.737 159 K HN 0.747 nan 8.250 nan 0.000 0.460 160 E N 0.048 120.243 120.200 -0.007 0.000 2.515 160 E HA -0.075 4.274 4.350 -0.003 0.000 0.201 160 E C 0.010 176.494 176.600 -0.193 0.000 1.071 160 E CA 0.425 56.740 56.400 -0.142 0.000 0.880 160 E CB -0.271 29.258 29.700 -0.285 0.000 0.828 160 E HN 0.067 nan 8.360 nan 0.000 0.540 161 F N 0.122 120.168 119.950 0.160 0.000 2.631 161 F HA 0.574 5.099 4.527 -0.003 0.000 0.328 161 F C -0.503 175.418 175.800 0.201 0.000 1.067 161 F CA -1.788 56.330 58.000 0.197 0.000 0.969 161 F CB 1.733 40.865 39.000 0.220 0.000 1.332 161 F HN -0.135 nan 8.300 nan 0.000 0.490 162 L N 3.146 124.665 121.223 0.493 0.000 2.676 162 L HA 0.354 4.692 4.340 -0.003 0.000 0.262 162 L C -1.826 175.285 176.870 0.402 0.000 0.965 162 L CA -0.491 54.572 54.840 0.371 0.000 0.920 162 L CB 1.089 43.310 42.059 0.270 0.000 1.260 162 L HN 0.581 nan 8.230 nan 0.000 0.422 163 W N 5.415 126.785 121.300 0.117 0.000 2.367 163 W HA 0.429 5.087 4.660 -0.003 0.000 0.329 163 W C 0.330 176.850 176.519 0.001 0.000 1.066 163 W CA -0.468 56.913 57.345 0.059 0.000 1.435 163 W CB 0.226 29.701 29.460 0.025 0.000 1.296 163 W HN 0.948 nan 8.180 nan 0.000 0.401 164 E N 3.098 123.256 120.200 -0.070 0.000 2.478 164 E HA 0.371 4.720 4.350 -0.003 0.000 0.194 164 E C 0.587 176.859 176.600 -0.548 0.000 1.045 164 E CA 0.338 56.590 56.400 -0.246 0.000 0.868 164 E CB 0.331 30.075 29.700 0.073 0.000 0.885 164 E HN 0.438 nan 8.360 nan 0.000 0.505 165 G N 0.808 109.140 108.800 -0.780 0.000 2.677 165 G HA2 0.572 4.531 3.960 -0.003 0.000 0.291 165 G HA3 0.572 4.531 3.960 -0.003 0.000 0.291 165 G C -1.921 172.854 174.900 -0.207 0.000 1.435 165 G CA -0.787 43.868 45.100 -0.741 0.000 0.826 165 G HN 0.145 nan 8.290 nan 0.000 0.491 166 I N 0.402 120.952 120.570 -0.034 0.000 2.692 166 I HA 0.820 4.989 4.170 -0.003 0.000 0.293 166 I C -1.337 174.940 176.117 0.268 0.000 1.200 166 I CA -1.262 60.223 61.300 0.307 0.000 1.036 166 I CB 1.862 40.076 38.000 0.357 0.000 1.258 166 I HN 0.754 nan 8.210 nan 0.000 0.421 167 F N 3.412 123.340 119.950 -0.036 0.000 2.877 167 F HA 0.789 5.314 4.527 -0.003 0.000 0.319 167 F C -1.199 174.418 175.800 -0.306 0.000 1.174 167 F CA -0.546 57.251 58.000 -0.338 0.000 0.903 167 F CB 1.760 40.318 39.000 -0.738 0.000 1.357 167 F HN 0.461 nan 8.300 nan 0.000 0.472 168 T N -0.826 113.326 114.554 -0.670 0.000 2.792 168 T HA 0.484 4.833 4.350 -0.003 0.000 0.303 168 T C -2.510 171.937 174.700 -0.422 0.000 1.310 168 T CA -0.449 61.224 62.100 -0.712 0.000 1.007 168 T CB 1.506 69.850 68.868 -0.873 0.000 1.335 168 T HN 1.060 nan 8.240 nan 0.000 0.504 169 H N 0.437 119.218 119.070 -0.482 0.000 2.717 169 H HA 0.670 5.224 4.556 -0.003 0.000 0.366 169 H C -1.415 173.716 175.328 -0.328 0.000 1.132 169 H CA -0.815 55.053 56.048 -0.301 0.000 1.180 169 H CB 0.673 30.398 29.762 -0.062 0.000 1.678 169 H HN 0.410 nan 8.280 nan 0.000 0.537 170 F N 1.914 121.572 119.950 -0.485 0.000 2.384 170 F HA 0.169 4.694 4.527 -0.003 0.000 0.338 170 F C 1.635 177.274 175.800 -0.270 0.000 1.103 170 F CA 0.158 57.993 58.000 -0.275 0.000 1.157 170 F CB 1.677 40.658 39.000 -0.033 0.000 1.167 170 F HN 0.674 nan 8.300 nan 0.000 0.529 171 S N -0.954 114.848 115.700 0.170 0.000 2.503 171 S HA 0.009 4.478 4.470 -0.003 0.000 0.215 171 S C 0.820 175.487 174.600 0.112 0.000 1.003 171 S CA 0.616 58.871 58.200 0.093 0.000 0.910 171 S CB -0.365 62.872 63.200 0.062 0.000 0.790 171 S HN 0.722 nan 8.310 nan 0.000 0.514 172 T N -2.189 112.502 114.554 0.228 0.000 3.571 172 T HA 0.692 5.041 4.350 -0.003 0.000 0.292 172 T C 1.107 175.942 174.700 0.225 0.000 0.994 172 T CA 0.100 62.310 62.100 0.184 0.000 0.996 172 T CB 0.363 69.323 68.868 0.153 0.000 1.185 172 T HN 0.282 nan 8.240 nan 0.000 0.482 173 A N 2.531 125.509 122.820 0.263 0.000 1.933 173 A HA -0.053 4.265 4.320 -0.003 0.000 0.218 173 A C 1.952 179.679 177.584 0.239 0.000 1.175 173 A CA 1.493 53.642 52.037 0.186 0.000 0.628 173 A CB -0.491 18.664 19.000 0.258 0.000 0.814 173 A HN 0.732 nan 8.150 nan 0.000 0.444 174 D N 0.016 120.562 120.400 0.244 0.000 2.344 174 D HA 0.037 4.675 4.640 -0.003 0.000 0.242 174 D C -0.061 176.214 176.300 -0.043 0.000 1.159 174 D CA 0.080 54.191 54.000 0.184 0.000 0.859 174 D CB -0.229 40.731 40.800 0.267 0.000 0.925 174 D HN 0.546 nan 8.370 nan 0.000 0.510 175 E N 0.054 120.238 120.200 -0.026 0.000 2.244 175 E HA 0.273 4.622 4.350 -0.003 0.000 0.266 175 E C 1.408 177.944 176.600 -0.106 0.000 0.914 175 E CA -0.774 55.584 56.400 -0.070 0.000 0.794 175 E CB 2.486 32.180 29.700 -0.011 0.000 1.210 175 E HN 0.069 nan 8.360 nan 0.000 0.414 176 I N -1.493 118.999 120.570 -0.128 0.000 2.226 176 I HA -0.075 4.093 4.170 -0.003 0.000 0.245 176 I C 0.841 176.923 176.117 -0.059 0.000 1.100 176 I CA 0.999 62.223 61.300 -0.127 0.000 1.374 176 I CB -0.004 37.926 38.000 -0.116 0.000 1.057 176 I HN 0.303 nan 8.210 nan 0.000 0.413 177 D N 2.441 122.828 120.400 -0.022 0.000 2.343 177 D HA 0.046 4.685 4.640 -0.003 0.000 0.255 177 D C 1.171 177.507 176.300 0.061 0.000 1.187 177 D CA 0.517 54.529 54.000 0.019 0.000 0.875 177 D CB 1.302 42.118 40.800 0.027 0.000 1.136 177 D HN 0.392 nan 8.370 nan 0.000 0.469 178 T N -0.520 114.081 114.554 0.079 0.000 3.060 178 T HA -0.042 4.306 4.350 -0.003 0.000 0.249 178 T C 1.855 176.658 174.700 0.173 0.000 1.079 178 T CA 0.529 62.709 62.100 0.132 0.000 1.013 178 T CB -0.180 68.772 68.868 0.141 0.000 0.975 178 T HN 0.286 nan 8.240 nan 0.000 0.518 179 S N 1.037 116.820 115.700 0.138 0.000 2.372 179 S HA -0.274 4.194 4.470 -0.003 0.000 0.227 179 S C 1.804 176.494 174.600 0.149 0.000 1.044 179 S CA 1.111 59.388 58.200 0.128 0.000 1.050 179 S CB -1.215 62.047 63.200 0.103 0.000 0.901 179 S HN 0.578 nan 8.310 nan 0.000 0.447 180 Y N 1.187 121.540 120.300 0.089 0.000 2.200 180 Y HA 0.019 4.568 4.550 -0.002 0.000 0.290 180 Y C 2.083 178.046 175.900 0.105 0.000 1.137 180 Y CA 1.138 59.287 58.100 0.082 0.000 1.163 180 Y CB -0.663 37.841 38.460 0.074 0.000 0.988 180 Y HN 0.306 nan 8.280 nan 0.000 0.518 181 F N 1.302 121.309 119.950 0.094 0.000 2.043 181 F HA -0.303 4.223 4.527 -0.003 0.000 0.297 181 F C 2.138 177.887 175.800 -0.084 0.000 1.121 181 F CA 2.511 60.476 58.000 -0.058 0.000 1.199 181 F CB -0.504 38.314 39.000 -0.303 0.000 0.968 181 F HN 0.108 nan 8.300 nan 0.000 0.478 182 E N 0.023 120.276 120.200 0.089 0.000 2.118 182 E HA -0.279 4.069 4.350 -0.003 0.000 0.195 182 E C 2.160 178.714 176.600 -0.075 0.000 0.992 182 E CA 1.456 57.866 56.400 0.017 0.000 0.804 182 E CB -0.318 29.442 29.700 0.099 0.000 0.741 182 E HN 0.434 nan 8.360 nan 0.000 0.458 183 K N 1.000 121.324 120.400 -0.127 0.000 2.097 183 K HA -0.220 4.098 4.320 -0.003 0.000 0.206 183 K C 2.068 178.535 176.600 -0.221 0.000 1.049 183 K CA 1.340 57.512 56.287 -0.192 0.000 0.933 183 K CB 0.087 32.399 32.500 -0.314 0.000 0.717 183 K HN 0.143 nan 8.250 nan 0.000 0.442 184 Q N -0.352 119.288 119.800 -0.265 0.000 2.083 184 Q HA -0.084 4.255 4.340 -0.003 0.000 0.198 184 Q C 2.136 178.081 176.000 -0.090 0.000 0.969 184 Q CA 1.240 56.927 55.803 -0.193 0.000 0.838 184 Q CB -0.050 28.621 28.738 -0.113 0.000 0.900 184 Q HN 0.421 nan 8.270 nan 0.000 0.436 185 A N 0.934 123.720 122.820 -0.057 0.000 1.933 185 A HA -0.094 4.225 4.320 -0.003 0.000 0.218 185 A C 2.248 179.869 177.584 0.061 0.000 1.175 185 A CA 1.585 53.648 52.037 0.043 0.000 0.628 185 A CB -1.031 17.962 19.000 -0.012 0.000 0.814 185 A HN 0.469 nan 8.150 nan 0.000 0.444 186 G N -0.433 108.367 108.800 0.000 0.000 2.421 186 G HA2 -0.233 3.726 3.960 -0.003 0.000 0.216 186 G HA3 -0.233 3.726 3.960 -0.003 0.000 0.216 186 G C 1.734 176.635 174.900 0.002 0.000 1.171 186 G CA 0.833 45.933 45.100 -0.000 0.000 0.775 186 G HN 0.557 nan 8.290 nan 0.000 0.543 187 R N -1.035 119.459 120.500 -0.010 0.000 2.152 187 R HA -0.021 4.317 4.340 -0.003 0.000 0.232 187 R C 2.202 178.541 176.300 0.065 0.000 1.117 187 R CA 0.965 57.066 56.100 0.001 0.000 0.981 187 R CB -0.358 29.923 30.300 -0.031 0.000 0.870 187 R HN 0.420 nan 8.270 nan 0.000 0.451 188 F N 1.740 121.632 119.950 -0.097 0.000 2.149 188 F HA -0.039 4.486 4.527 -0.003 0.000 0.294 188 F C 2.245 178.014 175.800 -0.051 0.000 1.095 188 F CA 1.148 59.093 58.000 -0.091 0.000 1.276 188 F CB -0.199 38.727 39.000 -0.122 0.000 1.023 188 F HN -0.249 nan 8.300 nan 0.000 0.480 189 K N 0.185 120.548 120.400 -0.061 0.000 2.044 189 K HA -0.188 4.130 4.320 -0.003 0.000 0.210 189 K C 2.125 178.640 176.600 -0.141 0.000 1.049 189 K CA 1.444 57.650 56.287 -0.136 0.000 0.927 189 K CB -0.452 32.029 32.500 -0.031 0.000 0.713 189 K HN 0.287 nan 8.250 nan 0.000 0.443 190 A N 0.143 122.914 122.820 -0.082 0.000 2.121 190 A HA -0.048 4.270 4.320 -0.003 0.000 0.218 190 A C 1.946 179.479 177.584 -0.085 0.000 1.154 190 A CA 1.159 53.156 52.037 -0.067 0.000 0.679 190 A CB -0.020 18.956 19.000 -0.039 0.000 0.795 190 A HN 0.186 nan 8.150 nan 0.000 0.458 191 V N -1.250 118.593 119.914 -0.118 0.000 3.125 191 V HA -0.011 4.108 4.120 -0.003 0.000 0.249 191 V C 2.141 178.130 176.094 -0.177 0.000 1.113 191 V CA 0.829 63.058 62.300 -0.118 0.000 1.106 191 V CB -0.151 31.632 31.823 -0.067 0.000 0.768 191 V HN 0.431 nan 8.190 nan 0.000 0.468 192 L N 0.721 121.766 121.223 -0.297 0.000 2.240 192 L HA 0.125 4.463 4.340 -0.003 0.000 0.211 192 L C 2.537 179.313 176.870 -0.156 0.000 1.106 192 L CA 1.789 56.462 54.840 -0.278 0.000 0.793 192 L CB -0.902 40.883 42.059 -0.456 0.000 0.927 192 L HN 0.272 nan 8.230 nan 0.000 0.446 193 A N -1.460 121.277 122.820 -0.137 0.000 1.978 193 A HA -0.163 4.155 4.320 -0.003 0.000 0.220 193 A C 2.189 179.735 177.584 -0.064 0.000 1.170 193 A CA 1.712 53.697 52.037 -0.086 0.000 0.636 193 A CB -0.721 18.236 19.000 -0.072 0.000 0.810 193 A HN 0.194 nan 8.150 nan 0.000 0.448 194 V N 0.102 119.975 119.914 -0.068 0.000 3.577 194 V HA 0.290 4.408 4.120 -0.003 0.000 0.294 194 V C 0.014 176.078 176.094 -0.051 0.000 1.317 194 V CA 0.061 62.328 62.300 -0.054 0.000 1.169 194 V CB -0.665 31.125 31.823 -0.056 0.000 1.011 194 V HN 0.400 nan 8.190 nan 0.000 0.426 195 L N 0.292 121.487 121.223 -0.047 0.000 2.309 195 L HA 0.500 4.838 4.340 -0.003 0.000 0.282 195 L C 1.192 178.062 176.870 -0.001 0.000 1.036 195 L CA -0.543 54.284 54.840 -0.021 0.000 0.806 195 L CB 1.592 43.658 42.059 0.012 0.000 1.220 195 L HN 0.121 nan 8.230 nan 0.000 0.429 196 E N 1.859 122.065 120.200 0.011 0.000 2.005 196 E HA -0.021 4.327 4.350 -0.003 0.000 0.191 196 E C 0.124 176.749 176.600 0.040 0.000 0.987 196 E CA 1.035 57.444 56.400 0.017 0.000 0.814 196 E CB 0.131 29.839 29.700 0.013 0.000 0.772 196 E HN 0.627 nan 8.360 nan 0.000 0.453 197 E N 0.252 120.503 120.200 0.084 0.000 2.292 197 E HA 0.543 4.892 4.350 -0.003 0.000 0.258 197 E C -0.332 176.364 176.600 0.159 0.000 1.115 197 E CA -0.391 56.076 56.400 0.111 0.000 0.929 197 E CB 1.266 31.056 29.700 0.151 0.000 1.161 197 E HN -0.031 nan 8.360 nan 0.000 0.453 198 L N 1.702 122.969 121.223 0.073 0.000 2.455 198 L HA 0.423 4.762 4.340 -0.003 0.000 0.264 198 L C -2.194 174.517 176.870 -0.265 0.000 0.968 198 L CA -1.946 52.863 54.840 -0.052 0.000 0.827 198 L CB 1.997 44.011 42.059 -0.074 0.000 1.317 198 L HN 0.489 nan 8.230 nan 0.000 0.407 199 P HA 0.133 nan 4.420 nan 0.000 0.282 199 P C 0.084 177.093 177.300 -0.484 0.000 1.286 199 P CA -0.456 62.143 63.100 -0.836 0.000 0.777 199 P CB 0.653 31.447 31.700 -1.509 0.000 1.184 200 R N -1.089 119.124 120.500 -0.478 0.000 2.153 200 R HA 0.015 4.354 4.340 -0.003 0.000 0.218 200 R C 0.154 176.158 176.300 -0.493 0.000 1.072 200 R CA 0.870 56.681 56.100 -0.481 0.000 0.990 200 R CB -0.620 29.316 30.300 -0.607 0.000 0.889 200 R HN 0.417 nan 8.270 nan 0.000 0.452 201 Y N 0.803 120.978 120.300 -0.207 0.000 2.328 201 Y HA 0.439 4.987 4.550 -0.003 0.000 0.333 201 Y C -0.812 175.058 175.900 -0.050 0.000 0.958 201 Y CA -1.283 56.767 58.100 -0.084 0.000 1.167 201 Y CB 2.447 40.892 38.460 -0.026 0.000 1.151 201 Y HN -0.262 nan 8.280 nan 0.000 0.470 202 V N 4.422 124.446 119.914 0.184 0.000 2.289 202 V HA 0.218 4.336 4.120 -0.003 0.000 0.272 202 V C -0.837 175.368 176.094 0.185 0.000 1.026 202 V CA -0.836 61.533 62.300 0.116 0.000 0.807 202 V CB -0.071 31.805 31.823 0.090 0.000 1.044 202 V HN 0.777 nan 8.190 nan 0.000 0.443 203 H N 1.930 121.086 119.070 0.144 0.000 2.492 203 H HA 0.773 5.327 4.556 -0.003 0.000 0.345 203 H C 0.226 175.592 175.328 0.064 0.000 1.136 203 H CA -0.750 55.346 56.048 0.079 0.000 1.202 203 H CB 2.146 31.873 29.762 -0.058 0.000 1.524 203 H HN 0.206 nan 8.280 nan 0.000 0.506 204 V N -0.893 119.099 119.914 0.130 0.000 3.309 204 V HA 0.228 4.346 4.120 -0.003 0.000 0.268 204 V C 0.289 176.528 176.094 0.243 0.000 1.631 204 V CA 0.344 62.617 62.300 -0.045 0.000 1.018 204 V CB 0.052 31.763 31.823 -0.187 0.000 0.841 204 V HN 0.793 nan 8.190 nan 0.000 0.418 205 S N 2.485 118.396 115.700 0.352 0.000 2.578 205 S HA 0.657 5.126 4.470 -0.003 0.000 0.283 205 S C -0.245 174.581 174.600 0.376 0.000 1.195 205 S CA -0.016 58.442 58.200 0.430 0.000 1.050 205 S CB 1.221 64.628 63.200 0.345 0.000 1.012 205 S HN 0.881 nan 8.310 nan 0.000 0.511 206 N N 0.446 119.389 118.700 0.405 0.000 3.002 206 N HA 0.392 5.130 4.740 -0.003 0.000 0.331 206 N C 0.624 176.315 175.510 0.302 0.000 1.384 206 N CA -1.014 52.262 53.050 0.377 0.000 0.780 206 N CB 0.647 39.429 38.487 0.491 0.000 1.492 206 N HN 0.392 nan 8.380 nan 0.000 0.608 207 S N -0.024 115.811 115.700 0.226 0.000 2.369 207 S HA -0.275 4.193 4.470 -0.003 0.000 0.225 207 S C 2.033 176.638 174.600 0.008 0.000 1.043 207 S CA 1.979 60.211 58.200 0.055 0.000 1.074 207 S CB -0.957 62.158 63.200 -0.142 0.000 0.962 207 S HN 0.657 nan 8.310 nan 0.000 0.433 208 A N 0.863 123.743 122.820 0.100 0.000 1.883 208 A HA -0.159 4.160 4.320 -0.003 0.000 0.217 208 A C 2.356 180.010 177.584 0.118 0.000 1.186 208 A CA 2.319 54.431 52.037 0.123 0.000 0.624 208 A CB -1.454 17.791 19.000 0.408 0.000 0.822 208 A HN 0.548 nan 8.150 nan 0.000 0.444 209 T N 0.361 115.044 114.554 0.216 0.000 2.708 209 T HA -0.005 4.343 4.350 -0.003 0.000 0.266 209 T C 2.213 176.998 174.700 0.142 0.000 1.037 209 T CA 1.593 63.830 62.100 0.229 0.000 1.146 209 T CB -0.532 68.559 68.868 0.372 0.000 0.865 209 T HN 0.619 nan 8.240 nan 0.000 0.435 210 A N 0.994 123.889 122.820 0.125 0.000 1.978 210 A HA 0.021 4.339 4.320 -0.003 0.000 0.220 210 A C 2.265 179.815 177.584 -0.056 0.000 1.170 210 A CA 1.167 53.248 52.037 0.073 0.000 0.636 210 A CB -0.718 18.360 19.000 0.131 0.000 0.810 210 A HN 0.491 nan 8.150 nan 0.000 0.448 211 L N -2.727 118.337 121.223 -0.265 0.000 2.168 211 L HA -0.018 4.320 4.340 -0.003 0.000 0.203 211 L C 1.902 178.410 176.870 -0.605 0.000 1.078 211 L CA 0.488 54.971 54.840 -0.595 0.000 0.780 211 L CB -0.276 41.032 42.059 -1.252 0.000 0.939 211 L HN 0.580 nan 8.230 nan 0.000 0.451 212 W N -0.940 120.297 121.300 -0.105 0.000 3.005 212 W HA 0.248 4.907 4.660 -0.002 0.000 0.374 212 W C 0.101 176.243 176.519 -0.628 0.000 1.076 212 W CA -0.200 56.952 57.345 -0.322 0.000 1.794 212 W CB -0.340 28.899 29.460 -0.368 0.000 1.113 212 W HN 0.269 nan 8.180 nan 0.000 0.584 213 H N -0.108 118.942 119.070 -0.034 0.000 2.696 213 H HA 0.092 4.646 4.556 -0.003 0.000 0.221 213 H C -1.735 173.596 175.328 0.006 0.000 1.399 213 H CA -0.749 55.245 56.048 -0.091 0.000 1.408 213 H CB 0.852 30.403 29.762 -0.351 0.000 1.853 213 H HN -0.275 nan 8.280 nan 0.000 0.546 214 P HA -0.110 nan 4.420 nan 0.000 0.220 214 P C 0.656 178.021 177.300 0.109 0.000 1.152 214 P CA 0.986 64.137 63.100 0.084 0.000 0.812 214 P CB 0.680 32.404 31.700 0.039 0.000 0.792 215 D N 0.371 120.839 120.400 0.114 0.000 2.263 215 D HA -0.065 4.573 4.640 -0.003 0.000 0.208 215 D C 0.954 177.346 176.300 0.152 0.000 0.971 215 D CA 0.407 54.477 54.000 0.116 0.000 0.867 215 D CB -0.466 40.399 40.800 0.107 0.000 0.929 215 D HN 0.052 nan 8.370 nan 0.000 0.492 216 V N 3.649 123.687 119.914 0.206 0.000 2.625 216 V HA -0.032 4.086 4.120 -0.003 0.000 0.305 216 V C -1.563 174.661 176.094 0.217 0.000 1.055 216 V CA -0.952 61.500 62.300 0.253 0.000 1.209 216 V CB 0.558 32.593 31.823 0.353 0.000 0.877 216 V HN 0.029 nan 8.190 nan 0.000 0.489 217 P HA 0.351 nan 4.420 nan 0.000 0.272 217 P C 0.021 177.440 177.300 0.199 0.000 1.243 217 P CA 0.830 64.037 63.100 0.178 0.000 0.803 217 P CB 0.326 32.129 31.700 0.172 0.000 0.974 218 G N 0.344 109.243 108.800 0.166 0.000 2.592 218 G HA2 -0.009 3.949 3.960 -0.003 0.000 0.685 218 G HA3 -0.009 3.949 3.960 -0.003 0.000 0.685 218 G C -0.169 174.807 174.900 0.127 0.000 1.278 218 G CA -0.126 45.076 45.100 0.169 0.000 0.822 218 G HN 0.745 nan 8.290 nan 0.000 0.652 219 N N 0.024 118.799 118.700 0.126 0.000 2.204 219 N HA 0.329 5.067 4.740 -0.003 0.000 0.219 219 N C 0.541 176.125 175.510 0.124 0.000 1.151 219 N CA 0.144 53.257 53.050 0.106 0.000 0.867 219 N CB 0.728 39.264 38.487 0.082 0.000 1.043 219 N HN 0.817 nan 8.380 nan 0.000 0.516 220 M N 1.035 120.704 119.600 0.114 0.000 2.465 220 M HA 0.429 4.907 4.480 -0.003 0.000 0.284 220 M C -2.163 174.149 176.300 0.021 0.000 1.212 220 M CA -0.757 54.553 55.300 0.016 0.000 0.910 220 M CB 2.746 35.254 32.600 -0.155 0.000 1.725 220 M HN 0.114 nan 8.290 nan 0.000 0.477 221 I N 0.654 121.209 120.570 -0.024 0.000 2.686 221 I HA 0.567 4.735 4.170 -0.003 0.000 0.295 221 I C -1.232 174.906 176.117 0.035 0.000 1.114 221 I CA -0.934 60.392 61.300 0.043 0.000 1.038 221 I CB 2.396 40.434 38.000 0.063 0.000 1.238 221 I HN 0.736 nan 8.210 nan 0.000 0.420 222 R N 5.122 125.679 120.500 0.095 0.000 2.391 222 R HA 0.305 4.643 4.340 -0.003 0.000 0.310 222 R C -1.319 175.117 176.300 0.226 0.000 1.174 222 R CA -0.463 55.706 56.100 0.115 0.000 1.118 222 R CB 0.583 30.928 30.300 0.076 0.000 1.134 222 R HN 0.629 nan 8.270 nan 0.000 0.524 223 Y N 1.794 122.103 120.300 0.016 0.000 2.486 223 Y HA 0.145 4.693 4.550 -0.002 0.000 0.348 223 Y C 1.047 176.901 175.900 -0.076 0.000 1.000 223 Y CA -0.358 57.725 58.100 -0.029 0.000 1.253 223 Y CB 0.906 39.320 38.460 -0.076 0.000 1.140 223 Y HN 0.664 nan 8.280 nan 0.000 0.526 224 G N 2.208 110.898 108.800 -0.183 0.000 3.374 224 G HA2 0.046 4.004 3.960 -0.003 0.000 0.200 224 G HA3 0.046 4.004 3.960 -0.003 0.000 0.200 224 G C 1.179 175.678 174.900 -0.668 0.000 1.801 224 G CA 0.160 45.090 45.100 -0.283 0.000 0.842 224 G HN 0.590 nan 8.290 nan 0.000 0.688 225 V N 0.002 119.601 119.914 -0.525 0.000 2.311 225 V HA -0.254 3.864 4.120 -0.003 0.000 0.256 225 V C 3.038 178.805 176.094 -0.545 0.000 1.077 225 V CA 2.681 64.678 62.300 -0.505 0.000 1.067 225 V CB -1.721 29.785 31.823 -0.527 0.000 0.659 225 V HN 0.697 nan 8.190 nan 0.000 0.451 226 A N 0.245 122.672 122.820 -0.654 0.000 1.948 226 A HA -0.250 4.069 4.320 -0.003 0.000 0.220 226 A C 2.284 179.477 177.584 -0.652 0.000 1.177 226 A CA 2.745 54.369 52.037 -0.689 0.000 0.636 226 A CB -0.641 17.726 19.000 -1.055 0.000 0.815 226 A HN 0.604 nan 8.150 nan 0.000 0.449 227 M N -1.799 117.265 119.600 -0.892 0.000 2.143 227 M HA -0.219 4.260 4.480 -0.003 0.000 0.258 227 M C 1.174 177.030 176.300 -0.740 0.000 1.071 227 M CA 1.622 56.454 55.300 -0.781 0.000 1.088 227 M CB -0.535 31.405 32.600 -1.100 0.000 1.360 227 M HN 0.609 nan 8.290 nan 0.000 0.404 228 Y N -0.282 119.783 120.300 -0.391 0.000 2.495 228 Y HA 0.364 4.913 4.550 -0.003 0.000 0.293 228 Y C 1.545 177.316 175.900 -0.214 0.000 1.186 228 Y CA 0.087 57.975 58.100 -0.353 0.000 1.266 228 Y CB -0.845 37.234 38.460 -0.636 0.000 1.101 228 Y HN 0.441 nan 8.280 nan 0.000 0.517 229 G N 0.742 109.450 108.800 -0.153 0.000 2.179 229 G HA2 -0.292 3.667 3.960 -0.003 0.000 0.257 229 G HA3 -0.292 3.667 3.960 -0.003 0.000 0.257 229 G C -0.257 174.554 174.900 -0.148 0.000 1.010 229 G CA 0.044 45.075 45.100 -0.115 0.000 0.736 229 G HN 0.346 nan 8.290 nan 0.000 0.513 230 L N 0.132 121.210 121.223 -0.241 0.000 2.282 230 L HA 0.339 4.677 4.340 -0.003 0.000 0.288 230 L C 0.794 177.565 176.870 -0.166 0.000 1.033 230 L CA -0.828 53.806 54.840 -0.344 0.000 0.807 230 L CB 1.496 43.071 42.059 -0.807 0.000 1.209 230 L HN 0.294 nan 8.230 nan 0.000 0.423 231 N N 4.205 122.915 118.700 0.016 0.000 2.411 231 N HA 0.007 4.745 4.740 -0.003 0.000 0.265 231 N C -1.755 173.942 175.510 0.312 0.000 1.266 231 N CA -1.027 52.123 53.050 0.166 0.000 0.889 231 N CB 1.093 39.710 38.487 0.218 0.000 1.069 231 N HN 0.351 nan 8.380 nan 0.000 0.476 232 P HA -0.168 nan 4.420 nan 0.000 0.215 232 P C 1.100 178.680 177.300 0.466 0.000 1.153 232 P CA 1.110 64.460 63.100 0.416 0.000 0.853 232 P CB 0.094 32.001 31.700 0.345 0.000 0.788 233 S N -2.003 114.001 115.700 0.507 0.000 2.537 233 S HA 0.066 4.534 4.470 -0.003 0.000 0.240 233 S C 1.767 176.427 174.600 0.101 0.000 0.981 233 S CA 1.028 59.331 58.200 0.171 0.000 0.948 233 S CB -1.444 61.625 63.200 -0.218 0.000 0.759 233 S HN 0.337 nan 8.310 nan 0.000 0.531 234 G N 2.265 111.167 108.800 0.169 0.000 5.353 234 G HA2 -0.392 3.566 3.960 -0.003 0.000 0.283 234 G HA3 -0.392 3.566 3.960 -0.003 0.000 0.283 234 G C 0.705 175.660 174.900 0.092 0.000 1.457 234 G CA 0.484 45.626 45.100 0.070 0.000 0.951 234 G HN 0.605 nan 8.290 nan 0.000 0.731 235 N N -0.601 118.118 118.700 0.032 0.000 1.952 235 N HA 0.232 4.971 4.740 -0.003 0.000 0.228 235 N C 1.439 176.928 175.510 -0.035 0.000 1.398 235 N CA 0.690 53.752 53.050 0.020 0.000 0.817 235 N CB 0.384 38.882 38.487 0.018 0.000 1.101 235 N HN 0.386 nan 8.380 nan 0.000 0.498 236 K N -0.059 120.292 120.400 -0.082 0.000 2.015 236 K HA -0.061 4.257 4.320 -0.003 0.000 0.216 236 K C -0.181 176.281 176.600 -0.230 0.000 1.052 236 K CA 1.269 57.462 56.287 -0.155 0.000 0.937 236 K CB 0.036 32.417 32.500 -0.197 0.000 0.719 236 K HN 0.028 nan 8.250 nan 0.000 0.446 237 L N -1.953 119.058 121.223 -0.354 0.000 2.257 237 L HA 0.504 4.842 4.340 -0.003 0.000 0.257 237 L C -0.929 175.866 176.870 -0.124 0.000 1.033 237 L CA -1.038 53.555 54.840 -0.412 0.000 0.835 237 L CB 1.470 42.941 42.059 -0.980 0.000 1.398 237 L HN -0.048 nan 8.230 nan 0.000 0.429 238 A N 1.355 124.188 122.820 0.020 0.000 2.274 238 A HA 0.760 5.078 4.320 -0.003 0.000 0.309 238 A C -2.372 175.484 177.584 0.453 0.000 1.226 238 A CA -1.364 50.789 52.037 0.193 0.000 0.853 238 A CB -0.270 18.791 19.000 0.102 0.000 1.146 238 A HN 0.478 nan 8.150 nan 0.000 0.518 239 P HA 0.018 nan 4.420 nan 0.000 0.270 239 P C 0.573 177.887 177.300 0.022 0.000 1.221 239 P CA 0.054 63.205 63.100 0.085 0.000 0.788 239 P CB 0.586 32.173 31.700 -0.189 0.000 0.904 240 S N -0.267 115.372 115.700 -0.103 0.000 2.515 240 S HA -0.015 4.453 4.470 -0.003 0.000 0.231 240 S C 0.503 175.191 174.600 0.147 0.000 0.987 240 S CA 0.839 59.066 58.200 0.045 0.000 0.936 240 S CB -0.905 62.325 63.200 0.051 0.000 0.766 240 S HN 0.688 nan 8.310 nan 0.000 0.528 241 Y N -2.093 118.208 120.300 0.001 0.000 2.558 241 Y HA 0.719 5.268 4.550 -0.002 0.000 0.333 241 Y C -0.721 175.189 175.900 0.016 0.000 1.125 241 Y CA -2.196 55.908 58.100 0.007 0.000 1.039 241 Y CB 0.448 38.903 38.460 -0.007 0.000 1.331 241 Y HN -0.110 nan 8.280 nan 0.000 0.456 242 A N 4.275 127.175 122.820 0.133 0.000 2.537 242 A HA 0.388 4.706 4.320 -0.003 0.000 0.260 242 A C -0.476 177.143 177.584 0.058 0.000 1.082 242 A CA -0.094 51.977 52.037 0.058 0.000 0.765 242 A CB -0.756 18.296 19.000 0.087 0.000 1.019 242 A HN 0.706 nan 8.150 nan 0.000 0.507 243 L N 2.853 124.029 121.223 -0.078 0.000 2.292 243 L HA 0.337 4.675 4.340 -0.003 0.000 0.284 243 L C 0.679 177.554 176.870 0.008 0.000 1.065 243 L CA -0.318 54.484 54.840 -0.063 0.000 0.806 243 L CB 1.096 43.047 42.059 -0.179 0.000 1.175 243 L HN 0.714 nan 8.230 nan 0.000 0.431 244 K N 5.023 125.451 120.400 0.046 0.000 2.264 244 K HA 0.345 4.664 4.320 -0.003 0.000 0.277 244 K C -2.397 174.230 176.600 0.045 0.000 1.067 244 K CA -1.708 54.608 56.287 0.049 0.000 0.900 244 K CB 1.049 33.587 32.500 0.064 0.000 1.124 244 K HN 0.178 nan 8.250 nan 0.000 0.469 245 P HA -0.073 nan 4.420 nan 0.000 0.261 245 P C -0.784 176.583 177.300 0.111 0.000 1.183 245 P CA 0.294 63.436 63.100 0.069 0.000 0.761 245 P CB 1.137 32.876 31.700 0.066 0.000 0.785 246 A N 4.401 127.326 122.820 0.174 0.000 2.390 246 A HA 0.161 4.480 4.320 -0.003 0.000 0.232 246 A C 0.188 177.935 177.584 0.272 0.000 1.233 246 A CA 0.225 52.403 52.037 0.234 0.000 0.907 246 A CB -0.033 19.138 19.000 0.285 0.000 0.967 246 A HN 0.467 nan 8.150 nan 0.000 0.512 247 L N 0.643 121.998 121.223 0.221 0.000 2.313 247 L HA 0.622 4.960 4.340 -0.003 0.000 0.283 247 L C -0.673 176.239 176.870 0.070 0.000 1.013 247 L CA -0.220 54.667 54.840 0.079 0.000 0.816 247 L CB 1.328 43.401 42.059 0.023 0.000 1.236 247 L HN 0.343 nan 8.230 nan 0.000 0.419 248 R N 4.060 124.579 120.500 0.031 0.000 2.621 248 R HA 0.656 4.994 4.340 -0.003 0.000 0.284 248 R C -1.806 174.502 176.300 0.013 0.000 0.998 248 R CA -0.709 55.424 56.100 0.055 0.000 0.895 248 R CB 2.246 32.596 30.300 0.085 0.000 1.195 248 R HN 0.507 nan 8.270 nan 0.000 0.450 249 L N 3.219 124.427 121.223 -0.025 0.000 2.376 249 L HA 0.607 4.945 4.340 -0.003 0.000 0.275 249 L C -1.035 175.772 176.870 -0.106 0.000 0.987 249 L CA 0.066 54.817 54.840 -0.149 0.000 0.828 249 L CB 2.061 43.939 42.059 -0.301 0.000 1.249 249 L HN 0.830 nan 8.230 nan 0.000 0.409 250 T N 0.853 115.356 114.554 -0.083 0.000 2.887 250 T HA 0.900 5.249 4.350 -0.003 0.000 0.292 250 T C -0.469 174.157 174.700 -0.123 0.000 1.087 250 T CA -0.267 61.794 62.100 -0.064 0.000 1.009 250 T CB 1.822 70.732 68.868 0.070 0.000 1.203 250 T HN 0.696 nan 8.240 nan 0.000 0.518 251 S N -0.475 115.155 115.700 -0.117 0.000 3.287 251 S HA 0.742 5.210 4.470 -0.003 0.000 0.324 251 S C -2.006 172.547 174.600 -0.079 0.000 1.205 251 S CA -0.189 57.940 58.200 -0.119 0.000 1.020 251 S CB 1.020 64.116 63.200 -0.173 0.000 1.398 251 S HN 1.278 nan 8.310 nan 0.000 0.679 252 E N 0.169 120.325 120.200 -0.072 0.000 2.416 252 E HA 0.427 4.776 4.350 -0.003 0.000 0.280 252 E C -1.624 174.955 176.600 -0.035 0.000 1.055 252 E CA -0.907 55.465 56.400 -0.047 0.000 0.825 252 E CB 0.308 29.989 29.700 -0.031 0.000 1.312 252 E HN 0.523 nan 8.360 nan 0.000 0.452 253 L N 2.504 123.716 121.223 -0.019 0.000 2.410 253 L HA 0.262 4.600 4.340 -0.003 0.000 0.273 253 L C 0.984 177.864 176.870 0.017 0.000 1.152 253 L CA -0.038 54.805 54.840 0.004 0.000 0.855 253 L CB 0.303 42.368 42.059 0.010 0.000 1.129 253 L HN 0.646 nan 8.230 nan 0.000 0.463 254 I N -1.137 119.458 120.570 0.043 0.000 4.154 254 I HA 0.309 4.477 4.170 -0.003 0.000 0.334 254 I C 0.106 176.302 176.117 0.131 0.000 1.371 254 I CA -0.024 61.311 61.300 0.058 0.000 1.110 254 I CB 0.400 38.424 38.000 0.041 0.000 1.085 254 I HN 0.563 nan 8.210 nan 0.000 0.398 255 H N 0.839 119.915 119.070 0.009 0.000 3.151 255 H HA 0.522 5.076 4.556 -0.003 0.000 0.333 255 H C -2.154 173.199 175.328 0.042 0.000 1.093 255 H CA -0.258 55.803 56.048 0.021 0.000 1.342 255 H CB 2.688 32.457 29.762 0.011 0.000 1.983 255 H HN -0.054 nan 8.280 nan 0.000 0.503 256 V N 4.863 124.696 119.914 -0.135 0.000 2.769 256 V HA 0.560 4.678 4.120 -0.003 0.000 0.312 256 V C -0.162 175.930 176.094 -0.004 0.000 1.061 256 V CA -0.726 61.601 62.300 0.046 0.000 0.931 256 V CB 2.203 34.082 31.823 0.093 0.000 1.010 256 V HN 0.676 nan 8.190 nan 0.000 0.433 257 K N 2.319 122.800 120.400 0.135 0.000 2.568 257 K HA 0.509 4.828 4.320 -0.003 0.000 0.273 257 K C -1.484 174.974 176.600 -0.236 0.000 0.951 257 K CA -0.874 55.414 56.287 0.003 0.000 0.854 257 K CB 2.696 35.261 32.500 0.108 0.000 1.424 257 K HN 0.703 nan 8.250 nan 0.000 0.427 258 R N 4.630 124.860 120.500 -0.450 0.000 2.246 258 R HA 0.389 4.728 4.340 -0.003 0.000 0.332 258 R C -1.116 174.963 176.300 -0.368 0.000 0.974 258 R CA -0.455 55.194 56.100 -0.752 0.000 0.837 258 R CB 0.508 30.294 30.300 -0.858 0.000 1.145 258 R HN 0.493 nan 8.270 nan 0.000 0.467 259 L N 3.733 124.782 121.223 -0.291 0.000 2.309 259 L HA 0.561 4.899 4.340 -0.003 0.000 0.282 259 L C 0.431 177.217 176.870 -0.140 0.000 1.036 259 L CA -0.822 53.926 54.840 -0.153 0.000 0.806 259 L CB 1.824 43.838 42.059 -0.074 0.000 1.220 259 L HN 0.771 nan 8.230 nan 0.000 0.429 260 A N 2.451 125.210 122.820 -0.102 0.000 2.296 260 A HA 0.678 4.997 4.320 -0.003 0.000 0.264 260 A C 0.203 177.747 177.584 -0.067 0.000 1.097 260 A CA -0.130 51.858 52.037 -0.082 0.000 0.811 260 A CB 0.475 19.436 19.000 -0.065 0.000 1.072 260 A HN 0.782 nan 8.150 nan 0.000 0.495 261 A N -0.855 121.930 122.820 -0.057 0.000 2.425 261 A HA 0.515 4.834 4.320 -0.003 0.000 0.249 261 A C 1.330 178.878 177.584 -0.059 0.000 1.084 261 A CA 0.541 52.544 52.037 -0.056 0.000 0.781 261 A CB -0.675 18.298 19.000 -0.045 0.000 1.019 261 A HN 2.735 nan 8.150 nan 0.000 0.490 262 G N 0.939 109.694 108.800 -0.076 0.000 2.149 262 G HA2 -0.140 3.819 3.960 -0.003 0.000 0.235 262 G HA3 -0.140 3.819 3.960 -0.003 0.000 0.235 262 G C -0.222 174.637 174.900 -0.068 0.000 1.018 262 G CA 0.228 45.283 45.100 -0.075 0.000 0.728 262 G HN 0.754 nan 8.290 nan 0.000 0.508 263 E N 0.287 120.445 120.200 -0.069 0.000 2.151 263 E HA 0.563 4.912 4.350 -0.003 0.000 0.275 263 E C 0.745 177.317 176.600 -0.047 0.000 0.936 263 E CA 0.122 56.493 56.400 -0.048 0.000 0.777 263 E CB 1.434 31.113 29.700 -0.035 0.000 1.108 263 E HN 0.476 nan 8.360 nan 0.000 0.401 264 G N 2.598 111.378 108.800 -0.033 0.000 2.395 264 G HA2 0.541 4.499 3.960 -0.003 0.000 0.283 264 G HA3 0.541 4.499 3.960 -0.003 0.000 0.283 264 G C 0.037 174.953 174.900 0.026 0.000 1.178 264 G CA -0.472 44.620 45.100 -0.014 0.000 0.837 264 G HN 0.504 nan 8.290 nan 0.000 0.518 265 I N 0.010 120.638 120.570 0.098 0.000 2.545 265 I HA 0.864 5.032 4.170 -0.003 0.000 0.292 265 I C 0.289 176.436 176.117 0.050 0.000 1.040 265 I CA -0.433 60.914 61.300 0.078 0.000 1.068 265 I CB 2.088 40.170 38.000 0.138 0.000 1.251 265 I HN 1.288 nan 8.210 nan 0.000 0.424 266 G N 3.316 112.077 108.800 -0.066 0.000 2.663 266 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.686 266 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.686 266 G C -1.132 173.677 174.900 -0.151 0.000 1.288 266 G CA -0.885 44.142 45.100 -0.122 0.000 0.836 266 G HN 0.813 nan 8.290 nan 0.000 0.584 267 Y N 0.682 121.011 120.300 0.049 0.000 2.578 267 Y HA 0.332 4.880 4.550 -0.003 0.000 0.339 267 Y C 1.941 177.862 175.900 0.036 0.000 1.231 267 Y CA 1.721 59.846 58.100 0.040 0.000 1.461 267 Y CB 0.935 39.422 38.460 0.045 0.000 1.323 267 Y HN 2.130 nan 8.280 nan 0.000 0.590 268 G N 1.670 110.583 108.800 0.189 0.000 2.212 268 G HA2 -0.418 3.541 3.960 -0.003 0.000 0.267 268 G HA3 -0.418 3.541 3.960 -0.003 0.000 0.267 268 G C 0.303 175.247 174.900 0.074 0.000 1.002 268 G CA 0.591 45.757 45.100 0.110 0.000 0.729 268 G HN 1.083 nan 8.290 nan 0.000 0.517 269 E N -1.703 118.534 120.200 0.062 0.000 2.103 269 E HA -0.323 4.025 4.350 -0.003 0.000 0.186 269 E C 0.981 177.618 176.600 0.061 0.000 1.392 269 E CA 1.649 58.077 56.400 0.047 0.000 0.691 269 E CB -2.281 27.431 29.700 0.019 0.000 1.068 269 E HN 1.320 nan 8.360 nan 0.000 0.328 270 T N -2.103 112.506 114.554 0.092 0.000 3.113 270 T HA -0.066 4.283 4.350 -0.003 0.000 0.263 270 T C 0.190 174.982 174.700 0.154 0.000 1.143 270 T CA 0.921 63.080 62.100 0.098 0.000 1.090 270 T CB -0.101 68.823 68.868 0.094 0.000 0.922 270 T HN 0.496 nan 8.240 nan 0.000 0.521 271 Y N 1.478 121.783 120.300 0.008 0.000 2.462 271 Y HA 0.547 5.095 4.550 -0.003 0.000 0.346 271 Y C -1.330 174.569 175.900 -0.001 0.000 0.976 271 Y CA -1.900 56.204 58.100 0.007 0.000 1.044 271 Y CB 2.187 40.654 38.460 0.011 0.000 1.230 271 Y HN 0.119 nan 8.280 nan 0.000 0.455 272 V N 1.950 121.393 119.914 -0.785 0.000 2.612 272 V HA 0.419 4.537 4.120 -0.003 0.000 0.301 272 V C -0.256 175.429 176.094 -0.683 0.000 1.059 272 V CA -0.795 61.185 62.300 -0.533 0.000 0.886 272 V CB 0.780 32.444 31.823 -0.265 0.000 1.007 272 V HN 0.899 nan 8.190 nan 0.000 0.426 273 T N 0.459 114.767 114.554 -0.410 0.000 2.866 273 T HA 0.130 4.478 4.350 -0.003 0.000 0.293 273 T C 0.693 175.290 174.700 -0.172 0.000 1.005 273 T CA 0.072 62.034 62.100 -0.230 0.000 1.162 273 T CB 0.833 69.654 68.868 -0.078 0.000 0.968 273 T HN 0.800 nan 8.240 nan 0.000 0.530 274 E N 1.498 121.627 120.200 -0.118 0.000 2.318 274 E HA 0.309 4.658 4.350 -0.003 0.000 0.193 274 E C 0.935 177.512 176.600 -0.038 0.000 0.998 274 E CA 0.649 57.006 56.400 -0.071 0.000 0.859 274 E CB 0.292 29.971 29.700 -0.035 0.000 0.812 274 E HN 0.912 nan 8.360 nan 0.000 0.492 275 A N 0.533 123.337 122.820 -0.026 0.000 2.552 275 A HA 0.233 4.551 4.320 -0.003 0.000 0.308 275 A C -1.254 176.316 177.584 -0.022 0.000 1.114 275 A CA -0.768 51.258 52.037 -0.019 0.000 0.610 275 A CB 0.445 19.445 19.000 -0.000 0.000 1.402 275 A HN -0.075 nan 8.150 nan 0.000 0.563 276 E N 1.437 121.621 120.200 -0.026 0.000 2.585 276 E HA 0.222 4.571 4.350 -0.003 0.000 0.252 276 E C -0.610 175.962 176.600 -0.046 0.000 0.981 276 E CA 0.814 57.177 56.400 -0.062 0.000 0.943 276 E CB 0.166 29.841 29.700 -0.042 0.000 0.923 276 E HN 0.465 nan 8.360 nan 0.000 0.486 277 E N 2.292 122.426 120.200 -0.110 0.000 2.290 277 E HA 0.206 4.555 4.350 -0.003 0.000 0.274 277 E C -1.083 175.434 176.600 -0.138 0.000 0.889 277 E CA -0.625 55.755 56.400 -0.032 0.000 0.760 277 E CB 1.130 30.867 29.700 0.062 0.000 1.206 277 E HN 0.337 nan 8.360 nan 0.000 0.419 278 W N 4.307 125.628 121.300 0.035 0.000 2.387 278 W HA 0.283 4.941 4.660 -0.003 0.000 0.310 278 W C -0.410 176.128 176.519 0.030 0.000 1.181 278 W CA -0.393 56.968 57.345 0.026 0.000 1.333 278 W CB 0.495 29.962 29.460 0.012 0.000 1.286 278 W HN 0.235 nan 8.180 nan 0.000 0.455 279 I N 3.846 124.519 120.570 0.171 0.000 2.354 279 I HA 0.462 4.630 4.170 -0.003 0.000 0.292 279 I C 0.756 176.963 176.117 0.150 0.000 0.989 279 I CA -0.979 60.399 61.300 0.131 0.000 1.188 279 I CB 0.665 38.714 38.000 0.081 0.000 1.342 279 I HN 0.469 nan 8.210 nan 0.000 0.457 280 G N 3.988 112.857 108.800 0.115 0.000 2.389 280 G HA2 0.599 4.558 3.960 -0.003 0.000 0.328 280 G HA3 0.599 4.558 3.960 -0.003 0.000 0.328 280 G C -0.720 174.226 174.900 0.077 0.000 1.133 280 G CA -0.255 44.907 45.100 0.104 0.000 0.891 280 G HN 0.512 nan 8.290 nan 0.000 0.485 281 T N 1.124 115.731 114.554 0.088 0.000 2.772 281 T HA 0.438 4.787 4.350 -0.003 0.000 0.288 281 T C -0.083 174.629 174.700 0.019 0.000 0.994 281 T CA -0.291 61.835 62.100 0.044 0.000 0.951 281 T CB 1.433 70.322 68.868 0.035 0.000 0.933 281 T HN 0.310 nan 8.240 nan 0.000 0.447 282 V N 6.259 126.166 119.914 -0.012 0.000 2.427 282 V HA 0.371 4.490 4.120 -0.003 0.000 0.286 282 V C -1.797 174.262 176.094 -0.059 0.000 1.034 282 V CA -2.197 60.075 62.300 -0.047 0.000 0.893 282 V CB 1.575 33.347 31.823 -0.086 0.000 0.982 282 V HN 0.658 nan 8.190 nan 0.000 0.452 283 P HA 0.292 nan 4.420 nan 0.000 0.218 283 P C -0.516 176.726 177.300 -0.097 0.000 1.793 283 P CA 0.379 63.438 63.100 -0.068 0.000 0.941 283 P CB 0.286 31.954 31.700 -0.053 0.000 1.919 284 I N -0.234 120.271 120.570 -0.108 0.000 2.569 284 I HA 0.671 4.840 4.170 -0.003 0.000 0.290 284 I C -0.600 175.496 176.117 -0.036 0.000 1.088 284 I CA -0.716 60.514 61.300 -0.117 0.000 1.047 284 I CB 2.337 40.195 38.000 -0.238 0.000 1.237 284 I HN 0.076 nan 8.210 nan 0.000 0.421 285 G N 4.363 113.154 108.800 -0.014 0.000 3.175 285 G HA2 0.253 4.211 3.960 -0.003 0.000 0.255 285 G HA3 0.253 4.211 3.960 -0.003 0.000 0.255 285 G C -0.387 174.576 174.900 0.105 0.000 1.352 285 G CA -0.281 44.808 45.100 -0.019 0.000 1.037 285 G HN 0.691 nan 8.290 nan 0.000 0.556 286 Y N -1.711 118.684 120.300 0.157 0.000 2.561 286 Y HA 0.429 4.978 4.550 -0.001 0.000 0.291 286 Y C 2.284 178.245 175.900 0.101 0.000 1.141 286 Y CA 0.533 58.714 58.100 0.134 0.000 1.303 286 Y CB -0.608 37.903 38.460 0.084 0.000 1.015 286 Y HN 0.313 nan 8.280 nan 0.000 0.547 287 A N 0.477 123.335 122.820 0.065 0.000 2.119 287 A HA -0.062 4.256 4.320 -0.003 0.000 0.216 287 A C 1.674 179.306 177.584 0.081 0.000 1.152 287 A CA 1.203 53.296 52.037 0.094 0.000 0.708 287 A CB -0.435 18.548 19.000 -0.028 0.000 0.805 287 A HN 0.478 nan 8.150 nan 0.000 0.460 288 D N -1.483 118.966 120.400 0.081 0.000 2.333 288 D HA 0.187 4.825 4.640 -0.003 0.000 0.208 288 D C 1.457 177.873 176.300 0.193 0.000 0.984 288 D CA 1.276 55.322 54.000 0.077 0.000 0.873 288 D CB 0.525 41.337 40.800 0.020 0.000 0.935 288 D HN 0.559 nan 8.370 nan 0.000 0.521 289 G N 0.351 109.313 108.800 0.270 0.000 2.480 289 G HA2 -0.191 3.768 3.960 -0.003 0.000 0.193 289 G HA3 -0.191 3.768 3.960 -0.003 0.000 0.193 289 G C -0.039 175.100 174.900 0.398 0.000 1.004 289 G CA -0.385 44.924 45.100 0.348 0.000 0.696 289 G HN 0.284 nan 8.290 nan 0.000 0.478 290 W N 4.378 125.789 121.300 0.185 0.000 2.429 290 W HA 0.504 5.163 4.660 -0.001 0.000 0.431 290 W C 0.449 177.071 176.519 0.172 0.000 1.038 290 W CA -0.240 57.199 57.345 0.156 0.000 1.635 290 W CB -0.374 29.146 29.460 0.101 0.000 1.721 290 W HN 0.100 nan 8.180 nan 0.000 0.366 291 L N 5.037 126.246 121.223 -0.022 0.000 2.482 291 L HA -0.017 4.321 4.340 -0.003 0.000 0.273 291 L C 1.915 178.758 176.870 -0.045 0.000 1.228 291 L CA 0.110 54.950 54.840 -0.001 0.000 0.827 291 L CB 0.362 42.385 42.059 -0.061 0.000 1.099 291 L HN 0.402 nan 8.230 nan 0.000 0.494 292 R N 0.036 120.542 120.500 0.010 0.000 2.105 292 R HA -0.164 4.174 4.340 -0.003 0.000 0.239 292 R C 1.674 177.890 176.300 -0.139 0.000 1.135 292 R CA 1.382 57.461 56.100 -0.035 0.000 0.967 292 R CB -0.366 29.858 30.300 -0.126 0.000 0.861 292 R HN 0.559 nan 8.270 nan 0.000 0.442 293 H N 0.157 119.158 119.070 -0.114 0.000 2.567 293 H HA 0.029 4.583 4.556 -0.004 0.000 0.276 293 H C 1.397 176.633 175.328 -0.153 0.000 1.016 293 H CA 0.556 56.536 56.048 -0.113 0.000 1.186 293 H CB -0.004 29.685 29.762 -0.120 0.000 1.351 293 H HN 0.095 nan 8.280 nan 0.000 0.605 294 L N -0.073 121.051 121.223 -0.165 0.000 2.554 294 L HA -0.015 4.324 4.340 -0.003 0.000 0.226 294 L C 1.006 177.853 176.870 -0.039 0.000 1.137 294 L CA 0.154 54.824 54.840 -0.283 0.000 0.863 294 L CB -0.031 41.581 42.059 -0.745 0.000 0.985 294 L HN 0.313 nan 8.230 nan 0.000 0.451 295 Q N 0.326 120.117 119.800 -0.014 0.000 2.263 295 Q HA 0.101 4.440 4.340 -0.003 0.000 0.289 295 Q C 1.074 177.117 176.000 0.073 0.000 1.061 295 Q CA 1.077 56.906 55.803 0.043 0.000 0.927 295 Q CB 0.367 29.105 28.738 0.000 0.000 1.154 295 Q HN 0.397 nan 8.270 nan 0.000 0.378 296 G N 3.551 112.410 108.800 0.099 0.000 2.259 296 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.217 296 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.217 296 G C -0.258 174.733 174.900 0.151 0.000 1.001 296 G CA -0.129 45.028 45.100 0.095 0.000 0.627 296 G HN 0.619 nan 8.290 nan 0.000 0.501 297 F N 3.485 123.459 119.950 0.041 0.000 2.496 297 F HA 0.531 5.057 4.527 -0.003 0.000 0.344 297 F C 1.125 176.993 175.800 0.113 0.000 1.155 297 F CA 0.684 58.727 58.000 0.071 0.000 1.302 297 F CB 1.085 40.122 39.000 0.061 0.000 1.159 297 F HN 0.289 nan 8.300 nan 0.000 0.595 298 T N 4.192 118.437 114.554 -0.515 0.000 2.792 298 T HA 0.628 4.976 4.350 -0.003 0.000 0.280 298 T C -0.356 174.170 174.700 -0.290 0.000 0.990 298 T CA -0.597 61.334 62.100 -0.282 0.000 0.960 298 T CB 0.678 69.413 68.868 -0.221 0.000 0.939 298 T HN 0.661 nan 8.240 nan 0.000 0.439 299 V N 1.992 121.873 119.914 -0.056 0.000 3.302 299 V HA 0.768 4.886 4.120 -0.003 0.000 0.316 299 V C -0.391 175.681 176.094 -0.038 0.000 1.111 299 V CA -1.367 60.929 62.300 -0.007 0.000 1.029 299 V CB 0.869 32.715 31.823 0.037 0.000 1.170 299 V HN 0.923 nan 8.190 nan 0.000 0.452 300 L N 1.593 122.798 121.223 -0.031 0.000 2.334 300 L HA 0.867 5.205 4.340 -0.003 0.000 0.276 300 L C -0.627 176.221 176.870 -0.038 0.000 1.014 300 L CA -0.820 53.999 54.840 -0.034 0.000 0.815 300 L CB 1.723 43.766 42.059 -0.027 0.000 1.268 300 L HN 0.698 nan 8.230 nan 0.000 0.428 301 V N 2.746 122.639 119.914 -0.035 0.000 2.789 301 V HA 0.356 4.474 4.120 -0.003 0.000 0.300 301 V C -0.395 175.677 176.094 -0.037 0.000 1.184 301 V CA -0.468 61.810 62.300 -0.037 0.000 0.930 301 V CB 1.778 33.581 31.823 -0.034 0.000 1.041 301 V HN 0.906 nan 8.190 nan 0.000 0.430 302 N N 4.397 123.073 118.700 -0.039 0.000 2.710 302 N HA -0.204 4.534 4.740 -0.003 0.000 0.249 302 N C 1.156 176.645 175.510 -0.035 0.000 1.059 302 N CA 2.085 55.111 53.050 -0.039 0.000 0.720 302 N CB -1.063 37.396 38.487 -0.046 0.000 0.983 302 N HN 2.132 nan 8.380 nan 0.000 0.544 303 G N -1.296 107.485 108.800 -0.031 0.000 2.166 303 G HA2 -0.359 3.599 3.960 -0.003 0.000 0.260 303 G HA3 -0.359 3.599 3.960 -0.003 0.000 0.260 303 G C 0.060 174.945 174.900 -0.026 0.000 0.986 303 G CA 1.093 46.177 45.100 -0.027 0.000 0.683 303 G HN 0.541 nan 8.290 nan 0.000 0.527 304 K N -0.089 120.293 120.400 -0.029 0.000 2.259 304 K HA 0.500 4.819 4.320 -0.003 0.000 0.249 304 K C 0.484 177.066 176.600 -0.030 0.000 0.942 304 K CA -0.958 55.313 56.287 -0.027 0.000 0.816 304 K CB 1.410 33.894 32.500 -0.027 0.000 1.155 304 K HN 0.179 nan 8.250 nan 0.000 0.428 305 R N 0.926 121.407 120.500 -0.031 0.000 2.441 305 R HA 0.325 4.664 4.340 -0.003 0.000 0.284 305 R C -0.623 175.658 176.300 -0.031 0.000 1.070 305 R CA -0.423 55.651 56.100 -0.043 0.000 1.047 305 R CB 0.554 30.820 30.300 -0.057 0.000 1.016 305 R HN 0.532 nan 8.270 nan 0.000 0.477 306 C N 1.511 120.790 119.300 -0.034 0.000 2.482 306 C HA 0.271 4.729 4.460 -0.003 0.000 0.317 306 C C 0.145 175.124 174.990 -0.018 0.000 1.197 306 C CA -0.910 58.099 59.018 -0.015 0.000 1.432 306 C CB 1.433 29.171 27.740 -0.003 0.000 2.062 306 C HN 0.782 nan 8.230 nan 0.000 0.471 307 E N 2.080 122.271 120.200 -0.015 0.000 2.313 307 E HA 0.386 4.735 4.350 -0.003 0.000 0.276 307 E C -0.788 175.804 176.600 -0.012 0.000 1.031 307 E CA -0.316 56.075 56.400 -0.015 0.000 0.857 307 E CB 0.654 30.341 29.700 -0.023 0.000 1.040 307 E HN 0.624 nan 8.360 nan 0.000 0.408 308 I N 5.593 126.189 120.570 0.043 0.000 2.421 308 I HA 0.028 4.196 4.170 -0.003 0.000 0.291 308 I C -0.009 176.069 176.117 -0.065 0.000 1.089 308 I CA -0.420 60.913 61.300 0.056 0.000 1.354 308 I CB 0.476 38.597 38.000 0.201 0.000 1.413 308 I HN 0.293 nan 8.210 nan 0.000 0.513 309 V N 3.733 123.530 119.914 -0.195 0.000 2.547 309 V HA 0.991 5.109 4.120 -0.003 0.000 0.299 309 V C 0.479 176.390 176.094 -0.305 0.000 1.040 309 V CA -0.325 61.683 62.300 -0.487 0.000 0.913 309 V CB 0.778 31.965 31.823 -1.061 0.000 0.992 309 V HN 1.040 nan 8.190 nan 0.000 0.449 310 G N 2.794 111.471 108.800 -0.204 0.000 2.814 310 G HA2 -0.109 3.849 3.960 -0.003 0.000 0.677 310 G HA3 -0.109 3.849 3.960 -0.003 0.000 0.677 310 G C -0.419 174.503 174.900 0.035 0.000 1.429 310 G CA -0.328 44.776 45.100 0.007 0.000 0.868 310 G HN 1.210 nan 8.290 nan 0.000 0.553 311 R N -1.071 119.476 120.500 0.078 0.000 2.570 311 R HA 0.415 4.754 4.340 -0.003 0.000 0.277 311 R C 0.850 177.242 176.300 0.152 0.000 1.039 311 R CA -0.107 56.066 56.100 0.122 0.000 1.065 311 R CB 0.489 30.912 30.300 0.205 0.000 0.964 311 R HN 0.690 nan 8.270 nan 0.000 0.428 312 V N 4.401 124.426 119.914 0.185 0.000 2.686 312 V HA 0.105 4.223 4.120 -0.003 0.000 0.295 312 V C 0.501 176.796 176.094 0.334 0.000 1.055 312 V CA -0.420 62.025 62.300 0.241 0.000 1.050 312 V CB 1.006 32.999 31.823 0.284 0.000 0.984 312 V HN 0.821 nan 8.190 nan 0.000 0.482 313 C N 4.154 123.583 119.300 0.215 0.000 2.352 313 C HA 0.306 4.764 4.460 -0.003 0.000 0.387 313 C C 1.919 176.659 174.990 -0.417 0.000 1.294 313 C CA -0.485 58.622 59.018 0.148 0.000 2.137 313 C CB 1.133 28.941 27.740 0.114 0.000 2.146 313 C HN 1.019 nan 8.230 nan 0.000 0.559 314 M N 0.823 120.009 119.600 -0.690 0.000 2.117 314 M HA -0.119 4.359 4.480 -0.003 0.000 0.262 314 M C 0.840 176.814 176.300 -0.544 0.000 1.065 314 M CA 1.957 56.536 55.300 -1.201 0.000 1.114 314 M CB -0.151 32.137 32.600 -0.518 0.000 1.361 314 M HN 0.686 nan 8.290 nan 0.000 0.408 315 D N -0.065 120.179 120.400 -0.260 0.000 2.433 315 D HA 0.105 4.743 4.640 -0.003 0.000 0.211 315 D C -0.016 176.230 176.300 -0.091 0.000 1.114 315 D CA 0.201 54.115 54.000 -0.143 0.000 0.837 315 D CB 0.672 41.415 40.800 -0.094 0.000 0.984 315 D HN 0.535 nan 8.370 nan 0.000 0.505 316 Q N 0.049 119.807 119.800 -0.070 0.000 2.804 316 Q HA 0.459 4.797 4.340 -0.003 0.000 0.302 316 Q C -1.040 174.969 176.000 0.015 0.000 0.885 316 Q CA -0.868 54.916 55.803 -0.032 0.000 0.759 316 Q CB 1.903 30.618 28.738 -0.039 0.000 1.465 316 Q HN 0.146 nan 8.270 nan 0.000 0.432 317 C N -1.244 118.070 119.300 0.024 0.000 3.288 317 C HA 0.900 5.358 4.460 -0.003 0.000 0.318 317 C C -1.047 173.959 174.990 0.027 0.000 1.356 317 C CA -0.820 58.234 59.018 0.061 0.000 1.359 317 C CB 1.000 28.834 27.740 0.157 0.000 1.688 317 C HN 0.862 nan 8.230 nan 0.000 0.467 318 M N 2.499 122.112 119.600 0.022 0.000 2.364 318 M HA 0.746 5.224 4.480 -0.003 0.000 0.334 318 M C -0.267 176.029 176.300 -0.007 0.000 1.107 318 M CA -0.642 54.659 55.300 0.002 0.000 0.988 318 M CB 1.416 34.004 32.600 -0.019 0.000 1.673 318 M HN 0.774 nan 8.290 nan 0.000 0.441 319 I N -0.873 119.700 120.570 0.005 0.000 2.646 319 I HA 0.673 4.841 4.170 -0.003 0.000 0.299 319 I C -0.435 175.690 176.117 0.013 0.000 1.036 319 I CA -1.095 60.206 61.300 0.001 0.000 1.074 319 I CB 2.014 40.025 38.000 0.018 0.000 1.258 319 I HN 0.653 nan 8.210 nan 0.000 0.430 320 R N 5.512 126.013 120.500 0.002 0.000 2.248 320 R HA 0.513 4.851 4.340 -0.003 0.000 0.328 320 R C -1.240 175.103 176.300 0.071 0.000 1.067 320 R CA -0.493 55.635 56.100 0.048 0.000 0.924 320 R CB 0.561 30.884 30.300 0.038 0.000 1.013 320 R HN 0.731 nan 8.270 nan 0.000 0.454 321 L N 4.372 125.668 121.223 0.122 0.000 2.350 321 L HA 0.273 4.611 4.340 -0.003 0.000 0.275 321 L C 1.552 178.485 176.870 0.105 0.000 1.099 321 L CA -0.394 54.507 54.840 0.101 0.000 0.808 321 L CB 1.441 43.574 42.059 0.123 0.000 1.149 321 L HN 0.796 nan 8.230 nan 0.000 0.442 322 A N 3.150 125.994 122.820 0.039 0.000 1.851 322 A HA -0.116 4.202 4.320 -0.003 0.000 0.216 322 A C 0.723 178.311 177.584 0.007 0.000 1.195 322 A CA 1.495 53.547 52.037 0.026 0.000 0.622 322 A CB -0.303 18.692 19.000 -0.008 0.000 0.831 322 A HN 0.866 nan 8.150 nan 0.000 0.444 323 E N -0.898 119.240 120.200 -0.104 0.000 2.416 323 E HA 0.507 4.855 4.350 -0.003 0.000 0.273 323 E C -0.623 175.618 176.600 -0.599 0.000 0.935 323 E CA -0.888 55.339 56.400 -0.289 0.000 0.784 323 E CB 0.789 30.359 29.700 -0.216 0.000 1.301 323 E HN 0.299 nan 8.360 nan 0.000 0.454 324 E N 0.629 120.081 120.200 -1.247 0.000 2.641 324 E HA 0.038 4.387 4.350 -0.003 0.000 0.272 324 E C -1.196 175.000 176.600 -0.673 0.000 0.990 324 E CA 0.342 55.784 56.400 -1.598 0.000 0.971 324 E CB 0.586 29.320 29.700 -1.611 0.000 0.967 324 E HN 0.333 nan 8.360 nan 0.000 0.464 325 V N 4.741 124.379 119.914 -0.461 0.000 3.098 325 V HA 0.286 4.405 4.120 -0.003 0.000 0.294 325 V C -2.376 173.645 176.094 -0.121 0.000 1.351 325 V CA -1.295 60.873 62.300 -0.218 0.000 0.999 325 V CB 2.130 33.868 31.823 -0.142 0.000 1.104 325 V HN 0.788 nan 8.190 nan 0.000 0.438 326 P HA 0.411 nan 4.420 nan 0.000 0.279 326 P C -0.879 176.404 177.300 -0.030 0.000 1.282 326 P CA -0.370 62.701 63.100 -0.048 0.000 0.788 326 P CB 0.472 32.144 31.700 -0.048 0.000 1.139 327 V N -3.027 116.874 119.914 -0.022 0.000 2.649 327 V HA 0.666 4.784 4.120 -0.003 0.000 0.292 327 V C 1.086 177.171 176.094 -0.015 0.000 1.055 327 V CA 0.549 62.842 62.300 -0.012 0.000 1.023 327 V CB -0.105 31.712 31.823 -0.010 0.000 0.992 327 V HN 0.948 nan 8.190 nan 0.000 0.480 328 G N 4.146 112.939 108.800 -0.013 0.000 2.481 328 G HA2 -0.107 3.851 3.960 -0.003 0.000 0.200 328 G HA3 -0.107 3.851 3.960 -0.003 0.000 0.200 328 G C -1.973 172.914 174.900 -0.022 0.000 1.012 328 G CA -0.174 44.916 45.100 -0.017 0.000 0.676 328 G HN 0.791 nan 8.290 nan 0.000 0.488 329 P HA 0.375 nan 4.420 nan 0.000 0.264 329 P C 0.362 177.642 177.300 -0.033 0.000 1.183 329 P CA 0.077 63.157 63.100 -0.033 0.000 0.763 329 P CB 1.356 33.033 31.700 -0.039 0.000 0.807 330 V N 5.634 125.526 119.914 -0.036 0.000 2.529 330 V HA 0.042 4.160 4.120 -0.003 0.000 0.292 330 V C -0.229 175.836 176.094 -0.048 0.000 1.028 330 V CA 0.045 62.321 62.300 -0.039 0.000 1.074 330 V CB 0.433 32.233 31.823 -0.039 0.000 0.958 330 V HN 0.165 nan 8.190 nan 0.000 0.481 331 V N 6.473 126.351 119.914 -0.059 0.000 2.318 331 V HA 0.293 4.411 4.120 -0.003 0.000 0.271 331 V C 0.490 176.530 176.094 -0.090 0.000 1.030 331 V CA -0.338 61.916 62.300 -0.075 0.000 0.844 331 V CB 1.056 32.822 31.823 -0.096 0.000 1.015 331 V HN 0.961 nan 8.190 nan 0.000 0.460 332 T N 6.740 121.252 114.554 -0.069 0.000 2.729 332 T HA 0.371 4.720 4.350 -0.003 0.000 0.296 332 T C 0.838 175.502 174.700 -0.061 0.000 0.928 332 T CA -0.067 61.997 62.100 -0.059 0.000 1.045 332 T CB 1.066 69.914 68.868 -0.034 0.000 0.902 332 T HN 0.382 nan 8.240 nan 0.000 0.500 333 L N 4.296 125.457 121.223 -0.104 0.000 2.357 333 L HA 0.297 4.635 4.340 -0.003 0.000 0.211 333 L C 0.325 177.272 176.870 0.129 0.000 1.075 333 L CA 0.542 55.321 54.840 -0.101 0.000 0.830 333 L CB 0.516 42.255 42.059 -0.534 0.000 0.996 333 L HN 0.384 nan 8.230 nan 0.000 0.467 334 V N -0.041 119.922 119.914 0.080 0.000 2.462 334 V HA 0.851 4.969 4.120 -0.003 0.000 0.288 334 V C 0.013 176.162 176.094 0.092 0.000 1.020 334 V CA -0.144 62.250 62.300 0.157 0.000 0.857 334 V CB 0.893 32.825 31.823 0.182 0.000 1.013 334 V HN 0.308 nan 8.190 nan 0.000 0.431 335 G N 4.577 113.434 108.800 0.094 0.000 2.369 335 G HA2 0.144 4.103 3.960 -0.003 0.000 0.295 335 G HA3 0.144 4.103 3.960 -0.003 0.000 0.295 335 G C -1.472 173.452 174.900 0.041 0.000 1.298 335 G CA -1.053 44.081 45.100 0.057 0.000 0.940 335 G HN 0.493 nan 8.290 nan 0.000 0.536 336 K N -0.120 120.293 120.400 0.021 0.000 2.098 336 K HA 0.606 4.924 4.320 -0.003 0.000 0.261 336 K C -1.303 175.293 176.600 -0.006 0.000 0.987 336 K CA -0.565 55.729 56.287 0.011 0.000 0.916 336 K CB 1.564 34.071 32.500 0.010 0.000 1.039 336 K HN 0.455 nan 8.250 nan 0.000 0.455 337 D N 0.449 120.844 120.400 -0.008 0.000 2.296 337 D HA 0.249 4.888 4.640 -0.003 0.000 0.224 337 D C 0.123 176.414 176.300 -0.016 0.000 1.324 337 D CA 0.923 54.912 54.000 -0.018 0.000 0.940 337 D CB 0.484 41.271 40.800 -0.023 0.000 1.492 337 D HN 0.690 nan 8.370 nan 0.000 0.531 338 G N 3.917 112.708 108.800 -0.015 0.000 2.527 338 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.262 338 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.262 338 G C 0.791 175.686 174.900 -0.007 0.000 1.153 338 G CA 0.252 45.344 45.100 -0.013 0.000 0.954 338 G HN 0.476 nan 8.290 nan 0.000 0.552 339 N N 1.983 120.679 118.700 -0.007 0.000 2.392 339 N HA 0.130 4.869 4.740 -0.003 0.000 0.177 339 N C 0.320 175.830 175.510 0.001 0.000 1.066 339 N CA 0.753 53.801 53.050 -0.002 0.000 0.895 339 N CB 0.251 38.736 38.487 -0.003 0.000 0.988 339 N HN 0.602 nan 8.380 nan 0.000 0.457 340 E N 1.161 121.358 120.200 -0.004 0.000 2.277 340 E HA 0.237 4.586 4.350 -0.003 0.000 0.274 340 E C -0.275 176.329 176.600 0.007 0.000 1.022 340 E CA -0.057 56.342 56.400 -0.002 0.000 0.853 340 E CB 1.971 31.662 29.700 -0.015 0.000 1.086 340 E HN 0.210 nan 8.360 nan 0.000 0.397 341 E N 2.329 122.541 120.200 0.020 0.000 2.321 341 E HA 0.247 4.595 4.350 -0.003 0.000 0.278 341 E C -1.241 175.399 176.600 0.067 0.000 0.902 341 E CA -0.634 55.790 56.400 0.040 0.000 0.758 341 E CB 1.281 31.008 29.700 0.044 0.000 1.213 341 E HN 0.222 nan 8.360 nan 0.000 0.426 342 N N 2.683 121.445 118.700 0.102 0.000 2.446 342 N HA 0.234 4.972 4.740 -0.003 0.000 0.265 342 N C -0.875 174.759 175.510 0.206 0.000 0.975 342 N CA -0.222 52.938 53.050 0.183 0.000 0.928 342 N CB 1.923 40.560 38.487 0.249 0.000 1.160 342 N HN 0.608 nan 8.380 nan 0.000 0.495 343 T N -0.848 113.833 114.554 0.211 0.000 2.934 343 T HA 0.378 4.726 4.350 -0.003 0.000 0.283 343 T C 1.761 176.595 174.700 0.224 0.000 1.005 343 T CA -0.724 61.487 62.100 0.186 0.000 1.041 343 T CB 0.985 69.944 68.868 0.151 0.000 1.042 343 T HN 0.291 nan 8.240 nan 0.000 0.505 344 L N 0.521 121.864 121.223 0.199 0.000 2.191 344 L HA -0.107 4.231 4.340 -0.003 0.000 0.212 344 L C 3.104 180.097 176.870 0.204 0.000 1.103 344 L CA 0.970 55.933 54.840 0.206 0.000 0.769 344 L CB -0.467 41.701 42.059 0.183 0.000 0.908 344 L HN 0.704 nan 8.230 nan 0.000 0.438 345 Q N -0.209 119.736 119.800 0.241 0.000 2.084 345 Q HA -0.190 4.148 4.340 -0.003 0.000 0.202 345 Q C 2.258 178.343 176.000 0.142 0.000 0.978 345 Q CA 1.749 57.689 55.803 0.228 0.000 0.844 345 Q CB -0.158 28.714 28.738 0.224 0.000 0.898 345 Q HN 0.540 nan 8.270 nan 0.000 0.426 346 M N -0.702 119.007 119.600 0.181 0.000 2.086 346 M HA -0.171 4.307 4.480 -0.003 0.000 0.261 346 M C 2.247 178.628 176.300 0.136 0.000 1.067 346 M CA 1.165 56.605 55.300 0.233 0.000 1.116 346 M CB -0.344 32.463 32.600 0.345 0.000 1.348 346 M HN -0.032 nan 8.290 nan 0.000 0.407 347 V N 0.564 120.488 119.914 0.016 0.000 2.287 347 V HA -0.284 3.834 4.120 -0.003 0.000 0.248 347 V C 2.683 178.594 176.094 -0.305 0.000 1.053 347 V CA 2.061 64.108 62.300 -0.421 0.000 1.027 347 V CB -1.467 30.232 31.823 -0.206 0.000 0.646 347 V HN 0.536 nan 8.190 nan 0.000 0.447 348 A N -0.021 122.731 122.820 -0.114 0.000 1.873 348 A HA -0.294 4.024 4.320 -0.003 0.000 0.218 348 A C 2.176 179.700 177.584 -0.099 0.000 1.193 348 A CA 2.190 54.168 52.037 -0.099 0.000 0.629 348 A CB -0.596 18.379 19.000 -0.041 0.000 0.826 348 A HN 0.659 nan 8.150 nan 0.000 0.447 349 E N -0.754 119.417 120.200 -0.049 0.000 2.153 349 E HA -0.227 4.121 4.350 -0.003 0.000 0.194 349 E C 2.030 178.606 176.600 -0.039 0.000 0.988 349 E CA 1.403 57.786 56.400 -0.027 0.000 0.811 349 E CB -0.117 29.597 29.700 0.023 0.000 0.746 349 E HN 0.570 nan 8.360 nan 0.000 0.466 350 K N 0.894 121.252 120.400 -0.071 0.000 2.155 350 K HA -0.101 4.217 4.320 -0.003 0.000 0.203 350 K C 1.534 178.059 176.600 -0.125 0.000 1.052 350 K CA 0.758 56.998 56.287 -0.078 0.000 0.948 350 K CB 0.012 32.405 32.500 -0.178 0.000 0.728 350 K HN 0.006 nan 8.250 nan 0.000 0.448 351 L N 1.807 122.919 121.223 -0.185 0.000 2.591 351 L HA 0.181 4.520 4.340 -0.003 0.000 0.228 351 L C -0.366 176.413 176.870 -0.151 0.000 1.133 351 L CA 0.915 55.648 54.840 -0.179 0.000 0.880 351 L CB -0.678 41.247 42.059 -0.223 0.000 1.033 351 L HN 0.308 nan 8.230 nan 0.000 0.450 352 E N -0.235 119.895 120.200 -0.116 0.000 2.360 352 E HA -0.222 4.126 4.350 -0.003 0.000 0.238 352 E C 0.107 176.643 176.600 -0.108 0.000 1.186 352 E CA 0.687 57.026 56.400 -0.101 0.000 0.719 352 E CB -1.899 27.738 29.700 -0.105 0.000 1.236 352 E HN 0.565 nan 8.360 nan 0.000 0.386 353 T N -1.507 112.982 114.554 -0.107 0.000 2.550 353 T HA 0.778 5.127 4.350 -0.003 0.000 0.256 353 T C 0.413 175.056 174.700 -0.096 0.000 0.866 353 T CA -0.680 61.360 62.100 -0.100 0.000 1.163 353 T CB 1.185 69.990 68.868 -0.105 0.000 1.460 353 T HN 0.279 nan 8.240 nan 0.000 0.498 354 I N -0.303 120.216 120.570 -0.084 0.000 2.892 354 I HA 0.583 4.751 4.170 -0.003 0.000 0.306 354 I C 1.022 177.106 176.117 -0.055 0.000 1.078 354 I CA -1.322 59.905 61.300 -0.121 0.000 1.032 354 I CB 1.732 39.703 38.000 -0.048 0.000 1.229 354 I HN 0.779 nan 8.210 nan 0.000 0.435 355 H N 1.596 120.726 119.070 0.099 0.000 2.489 355 H HA -0.077 4.477 4.556 -0.002 0.000 0.293 355 H C 1.162 176.531 175.328 0.068 0.000 1.066 355 H CA 1.301 57.373 56.048 0.039 0.000 1.305 355 H CB -1.155 28.623 29.762 0.026 0.000 1.386 355 H HN 0.670 nan 8.280 nan 0.000 0.551 356 Y N 1.101 121.559 120.300 0.264 0.000 2.151 356 Y HA -0.226 4.322 4.550 -0.003 0.000 0.284 356 Y C 2.790 178.709 175.900 0.031 0.000 1.166 356 Y CA 1.978 60.205 58.100 0.211 0.000 1.163 356 Y CB -0.122 38.430 38.460 0.154 0.000 0.974 356 Y HN 0.402 nan 8.280 nan 0.000 0.511 357 E N -0.274 120.011 120.200 0.143 0.000 2.076 357 E HA -0.136 4.213 4.350 -0.003 0.000 0.190 357 E C 2.228 178.751 176.600 -0.128 0.000 0.979 357 E CA 1.096 57.488 56.400 -0.014 0.000 0.807 357 E CB -0.073 29.600 29.700 -0.044 0.000 0.761 357 E HN 0.209 nan 8.360 nan 0.000 0.454 358 V N 1.591 121.412 119.914 -0.156 0.000 2.252 358 V HA -0.344 3.774 4.120 -0.003 0.000 0.249 358 V C 2.481 178.116 176.094 -0.765 0.000 1.056 358 V CA 2.090 64.175 62.300 -0.358 0.000 1.022 358 V CB -0.947 30.730 31.823 -0.244 0.000 0.641 358 V HN 0.426 nan 8.190 nan 0.000 0.445 359 A N -1.034 121.475 122.820 -0.518 0.000 1.883 359 A HA -0.277 4.041 4.320 -0.003 0.000 0.217 359 A C 2.353 179.738 177.584 -0.331 0.000 1.186 359 A CA 2.380 54.116 52.037 -0.502 0.000 0.624 359 A CB -1.169 17.812 19.000 -0.031 0.000 0.822 359 A HN 0.619 nan 8.150 nan 0.000 0.444 360 C N -1.083 118.108 119.300 -0.181 0.000 2.446 360 C HA -0.063 4.395 4.460 -0.003 0.000 0.277 360 C C 2.920 177.852 174.990 -0.097 0.000 1.275 360 C CA 1.434 60.392 59.018 -0.100 0.000 1.727 360 C CB -1.543 26.143 27.740 -0.089 0.000 2.010 360 C HN 0.645 nan 8.230 nan 0.000 0.486 361 T N 0.490 114.943 114.554 -0.169 0.000 2.897 361 T HA -0.103 4.245 4.350 -0.003 0.000 0.271 361 T C 0.525 175.255 174.700 0.050 0.000 1.084 361 T CA 0.565 62.612 62.100 -0.088 0.000 1.123 361 T CB -0.542 68.252 68.868 -0.123 0.000 0.865 361 T HN 0.501 nan 8.240 nan 0.000 0.496 362 F N 2.635 122.592 119.950 0.012 0.000 2.538 362 F HA 0.107 4.632 4.527 -0.003 0.000 0.382 362 F C 1.300 177.088 175.800 -0.021 0.000 1.069 362 F CA -0.802 57.198 58.000 0.000 0.000 1.138 362 F CB 0.136 39.118 39.000 -0.031 0.000 1.068 362 F HN 0.029 nan 8.300 nan 0.000 0.556 363 S N 2.295 118.097 115.700 0.171 0.000 2.580 363 S HA -0.068 4.400 4.470 -0.003 0.000 0.266 363 S C 1.061 175.665 174.600 0.006 0.000 1.354 363 S CA -0.569 57.671 58.200 0.066 0.000 1.008 363 S CB 1.183 64.409 63.200 0.044 0.000 0.898 363 S HN 0.645 nan 8.310 nan 0.000 0.555 364 Q N 1.381 121.174 119.800 -0.012 0.000 2.369 364 Q HA 0.152 4.490 4.340 -0.003 0.000 0.206 364 Q C 1.983 177.920 176.000 -0.105 0.000 0.963 364 Q CA 1.162 56.938 55.803 -0.045 0.000 0.894 364 Q CB -0.098 28.628 28.738 -0.020 0.000 0.965 364 Q HN 0.583 nan 8.270 nan 0.000 0.475 365 R N -0.425 120.018 120.500 -0.096 0.000 2.241 365 R HA -0.002 4.337 4.340 -0.003 0.000 0.224 365 R C 0.010 176.174 176.300 -0.226 0.000 1.101 365 R CA 0.481 56.498 56.100 -0.138 0.000 0.995 365 R CB -0.087 30.158 30.300 -0.092 0.000 0.870 365 R HN 0.238 nan 8.270 nan 0.000 0.463 366 I N 2.881 123.313 120.570 -0.229 0.000 2.291 366 I HA 0.185 4.353 4.170 -0.003 0.000 0.290 366 I C -2.248 173.609 176.117 -0.432 0.000 1.050 366 I CA -2.353 58.758 61.300 -0.314 0.000 1.245 366 I CB 1.095 38.925 38.000 -0.284 0.000 1.405 366 I HN -0.335 nan 8.210 nan 0.000 0.478 367 P HA 0.110 nan 4.420 nan 0.000 0.265 367 P C -0.762 176.172 177.300 -0.610 0.000 1.193 367 P CA 0.053 62.597 63.100 -0.927 0.000 0.765 367 P CB 0.452 31.235 31.700 -1.528 0.000 0.823 368 R N 2.651 122.866 120.500 -0.474 0.000 2.387 368 R HA 0.353 4.691 4.340 -0.003 0.000 0.314 368 R C -0.042 175.970 176.300 -0.480 0.000 0.958 368 R CA -0.597 55.218 56.100 -0.474 0.000 0.846 368 R CB 1.659 31.721 30.300 -0.395 0.000 1.147 368 R HN 0.465 nan 8.270 nan 0.000 0.447 369 E N 3.100 122.990 120.200 -0.517 0.000 2.183 369 E HA 0.210 4.558 4.350 -0.003 0.000 0.271 369 E C -1.043 175.308 176.600 -0.416 0.000 0.919 369 E CA -0.667 55.563 56.400 -0.283 0.000 0.781 369 E CB 1.912 31.556 29.700 -0.094 0.000 1.140 369 E HN 0.409 nan 8.360 nan 0.000 0.402 370 Y N 2.189 122.546 120.300 0.095 0.000 2.342 370 Y HA 0.070 4.618 4.550 -0.003 0.000 0.338 370 Y C 0.636 176.592 175.900 0.093 0.000 0.965 370 Y CA -1.079 57.078 58.100 0.094 0.000 1.159 370 Y CB 0.556 39.069 38.460 0.087 0.000 1.157 370 Y HN 0.570 nan 8.280 nan 0.000 0.486 371 N N 0.000 118.818 118.700 0.196 0.000 1.763 371 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 371 N CA 0.000 53.133 53.050 0.139 0.000 0.885 371 N CB 0.000 38.562 38.487 0.126 0.000 1.341 371 N HN 0.000 nan 8.380 nan 0.000 0.667