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 1ram_1_B DATA FIRST_RESID 19 DATA SEQUENCE PYVEIIEQPK QRGMRFRYKC EGRSAGSIPG ERSTDTTKTH PTIKINGYTG DATA SEQUENCE PGTVRISLVT KDPPHRPHPH ELVGKDCRDG YYEADLCPDR SIHSFQNLGI DATA SEQUENCE QCVKKRDLEQ AISQRIQTNN NPFHVPIEEQ RGDYDLNAVR LCFQVTVRDP DATA SEQUENCE AGRPLLLTPV LSHPIFDNRA PNTAELKICR VNRNSGSCLG GDEIFLLCDK DATA SEQUENCE VQKEDIEVYF TGPGWEARGS FSQADVHRQV AIVFRTPPYA DPSLQAPVRV DATA SEQUENCE SMQLRRPSDR ELSEPMEFQY LPD 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 19 P HA 0.000 nan 4.420 nan 0.000 0.216 19 P C 0.000 177.405 177.300 0.176 0.000 1.155 19 P CA 0.000 63.173 63.100 0.121 0.000 0.800 19 P CB 0.000 31.767 31.700 0.112 0.000 0.726 20 Y N -1.512 118.801 120.300 0.021 0.000 2.479 20 Y HA 0.708 5.260 4.550 0.004 0.000 0.338 20 Y C -1.292 174.609 175.900 0.001 0.000 1.055 20 Y CA -1.313 56.789 58.100 0.003 0.000 1.023 20 Y CB 0.677 39.139 38.460 0.005 0.000 1.287 20 Y HN 0.142 nan 8.280 nan 0.000 0.447 21 V N 3.485 123.517 119.914 0.196 0.000 2.649 21 V HA 0.373 4.494 4.120 0.002 0.000 0.292 21 V C -0.102 176.096 176.094 0.172 0.000 1.055 21 V CA -0.460 61.895 62.300 0.091 0.000 1.023 21 V CB 1.201 33.047 31.823 0.037 0.000 0.992 21 V HN 0.890 nan 8.190 nan 0.000 0.480 22 E N 2.592 122.834 120.200 0.070 0.000 2.317 22 E HA 0.544 4.895 4.350 0.002 0.000 0.270 22 E C -1.304 175.280 176.600 -0.026 0.000 0.885 22 E CA -0.813 55.637 56.400 0.084 0.000 0.760 22 E CB 2.598 32.359 29.700 0.102 0.000 1.227 22 E HN 0.562 nan 8.360 nan 0.000 0.434 23 I N 5.104 125.660 120.570 -0.024 0.000 2.307 23 I HA 0.167 4.338 4.170 0.002 0.000 0.287 23 I C 1.197 177.291 176.117 -0.040 0.000 1.054 23 I CA -0.031 61.223 61.300 -0.078 0.000 1.218 23 I CB 0.398 38.377 38.000 -0.035 0.000 1.398 23 I HN 0.548 nan 8.210 nan 0.000 0.475 24 I N 1.528 122.070 120.570 -0.047 0.000 3.684 24 I HA 0.266 4.437 4.170 0.002 0.000 0.304 24 I C 0.261 176.369 176.117 -0.015 0.000 1.278 24 I CA 0.538 61.823 61.300 -0.024 0.000 1.272 24 I CB 0.040 38.024 38.000 -0.027 0.000 1.029 24 I HN 0.432 nan 8.210 nan 0.000 0.458 25 E N 1.831 122.023 120.200 -0.012 0.000 2.378 25 E HA 0.259 4.610 4.350 0.002 0.000 0.282 25 E C -1.026 175.595 176.600 0.035 0.000 0.910 25 E CA -0.374 56.035 56.400 0.015 0.000 0.816 25 E CB 1.009 30.726 29.700 0.027 0.000 1.359 25 E HN 0.141 nan 8.360 nan 0.000 0.397 26 Q N 4.019 123.821 119.800 0.004 0.000 2.354 26 Q HA 0.367 4.709 4.340 0.002 0.000 0.244 26 Q C -2.036 174.010 176.000 0.076 0.000 0.969 26 Q CA -1.740 54.024 55.803 -0.064 0.000 0.885 26 Q CB 0.877 29.423 28.738 -0.321 0.000 1.241 26 Q HN 0.452 nan 8.270 nan 0.000 0.461 27 P HA 0.084 nan 4.420 nan 0.000 0.274 27 P C -0.614 176.835 177.300 0.248 0.000 1.231 27 P CA -0.415 62.794 63.100 0.182 0.000 0.790 27 P CB 0.676 32.462 31.700 0.142 0.000 0.951 28 K N 1.982 122.475 120.400 0.155 0.000 2.436 28 K HA -0.035 4.287 4.320 0.002 0.000 0.282 28 K C 1.643 178.296 176.600 0.087 0.000 1.044 28 K CA 0.596 56.953 56.287 0.118 0.000 1.028 28 K CB -0.157 32.390 32.500 0.079 0.000 0.919 28 K HN 0.332 nan 8.250 nan 0.000 0.474 29 Q N 2.030 121.829 119.800 -0.002 0.000 2.124 29 Q HA -0.142 4.199 4.340 0.002 0.000 0.202 29 Q C 0.130 176.164 176.000 0.058 0.000 0.977 29 Q CA 1.402 57.124 55.803 -0.134 0.000 0.850 29 Q CB 0.164 28.714 28.738 -0.312 0.000 0.901 29 Q HN 0.272 nan 8.270 nan 0.000 0.429 30 R N -2.002 118.556 120.500 0.097 0.000 2.621 30 R HA 0.415 4.757 4.340 0.002 0.000 0.292 30 R C -0.193 176.152 176.300 0.075 0.000 0.969 30 R CA 0.602 56.779 56.100 0.127 0.000 0.887 30 R CB 1.851 32.217 30.300 0.110 0.000 1.180 30 R HN 0.149 nan 8.270 nan 0.000 0.450 31 G N 2.288 111.128 108.800 0.065 0.000 2.813 31 G HA2 -0.122 3.839 3.960 0.002 0.000 0.194 31 G HA3 -0.122 3.839 3.960 0.002 0.000 0.194 31 G C -0.510 174.421 174.900 0.052 0.000 1.010 31 G CA -0.519 44.610 45.100 0.048 0.000 0.771 31 G HN 0.396 nan 8.290 nan 0.000 0.485 32 M N 1.394 121.041 119.600 0.079 0.000 2.318 32 M HA 0.605 5.087 4.480 0.002 0.000 0.347 32 M C -0.153 176.192 176.300 0.075 0.000 1.175 32 M CA -0.364 55.000 55.300 0.106 0.000 1.075 32 M CB 1.267 33.965 32.600 0.164 0.000 1.614 32 M HN 0.159 nan 8.290 nan 0.000 0.456 33 R N 3.009 123.557 120.500 0.080 0.000 2.393 33 R HA 0.396 4.738 4.340 0.002 0.000 0.315 33 R C -1.230 175.168 176.300 0.164 0.000 0.952 33 R CA -0.614 55.493 56.100 0.012 0.000 0.842 33 R CB 1.233 31.535 30.300 0.003 0.000 1.163 33 R HN 0.391 nan 8.270 nan 0.000 0.450 34 F N 2.906 122.790 119.950 -0.111 0.000 2.519 34 F HA 0.158 4.686 4.527 0.002 0.000 0.375 34 F C 0.965 176.624 175.800 -0.236 0.000 1.084 34 F CA -0.653 57.217 58.000 -0.218 0.000 1.147 34 F CB -0.083 38.696 39.000 -0.368 0.000 1.088 34 F HN 0.167 nan 8.300 nan 0.000 0.555 35 R N 2.823 123.333 120.500 0.016 0.000 2.298 35 R HA 0.227 4.568 4.340 0.002 0.000 0.310 35 R C -0.741 175.528 176.300 -0.052 0.000 1.068 35 R CA -0.356 55.755 56.100 0.019 0.000 0.957 35 R CB -0.058 30.266 30.300 0.040 0.000 1.003 35 R HN 0.324 nan 8.270 nan 0.000 0.454 36 Y N 1.268 121.574 120.300 0.010 0.000 2.330 36 Y HA 0.028 4.579 4.550 0.002 0.000 0.341 36 Y C 1.276 177.175 175.900 -0.001 0.000 1.278 36 Y CA -0.030 58.072 58.100 0.003 0.000 1.453 36 Y CB 0.551 39.017 38.460 0.010 0.000 1.342 36 Y HN 0.368 nan 8.280 nan 0.000 0.590 37 K N 1.780 122.263 120.400 0.138 0.000 2.715 37 K HA 0.152 4.473 4.320 0.002 0.000 0.248 37 K C -0.263 176.386 176.600 0.082 0.000 1.276 37 K CA 0.334 56.667 56.287 0.076 0.000 1.209 37 K CB -0.939 31.588 32.500 0.045 0.000 1.509 37 K HN 0.897 nan 8.250 nan 0.000 0.261 38 C N -1.849 117.508 119.300 0.096 0.000 4.905 38 C HA 0.137 4.599 4.460 0.002 0.000 0.494 38 C C 0.006 175.031 174.990 0.058 0.000 1.056 38 C CA -0.607 58.449 59.018 0.063 0.000 2.487 38 C CB -0.080 27.688 27.740 0.047 0.000 3.224 38 C HN 0.437 nan 8.230 nan 0.000 0.410 39 E N 2.999 123.254 120.200 0.092 0.000 2.271 39 E HA 0.406 4.758 4.350 0.002 0.000 0.255 39 E C 1.436 178.067 176.600 0.052 0.000 1.177 39 E CA 1.056 57.502 56.400 0.076 0.000 0.946 39 E CB -0.039 29.730 29.700 0.115 0.000 1.009 39 E HN 0.836 nan 8.360 nan 0.000 0.451 40 G N 4.186 113.007 108.800 0.035 0.000 2.578 40 G HA2 -0.396 3.565 3.960 0.002 0.000 0.313 40 G HA3 -0.396 3.565 3.960 0.002 0.000 0.313 40 G C 0.906 175.820 174.900 0.024 0.000 1.324 40 G CA 0.719 45.834 45.100 0.026 0.000 0.955 40 G HN 0.643 nan 8.290 nan 0.000 0.541 41 R N 0.178 120.689 120.500 0.019 0.000 2.225 41 R HA 0.280 4.621 4.340 0.002 0.000 0.194 41 R C 1.459 177.767 176.300 0.013 0.000 0.957 41 R CA 1.274 57.383 56.100 0.014 0.000 1.042 41 R CB -0.868 29.438 30.300 0.011 0.000 1.004 41 R HN 0.811 nan 8.270 nan 0.000 0.509 42 S N -0.348 115.362 115.700 0.016 0.000 2.610 42 S HA 0.597 5.068 4.470 0.002 0.000 0.273 42 S C 0.424 175.033 174.600 0.015 0.000 1.274 42 S CA 0.070 58.279 58.200 0.014 0.000 1.023 42 S CB 1.546 64.756 63.200 0.017 0.000 0.962 42 S HN 0.427 nan 8.310 nan 0.000 0.523 43 A N 2.735 125.559 122.820 0.006 0.000 2.312 43 A HA 0.694 5.015 4.320 0.002 0.000 0.215 43 A C 1.028 178.615 177.584 0.006 0.000 1.256 43 A CA 0.596 52.632 52.037 -0.002 0.000 0.966 43 A CB -0.505 18.479 19.000 -0.028 0.000 1.053 43 A HN 1.877 nan 8.150 nan 0.000 0.510 44 G N -1.240 107.566 108.800 0.009 0.000 2.352 44 G HA2 0.262 4.223 3.960 0.002 0.000 0.324 44 G HA3 0.262 4.223 3.960 0.002 0.000 0.324 44 G C -0.460 174.445 174.900 0.008 0.000 1.249 44 G CA -0.107 45.004 45.100 0.019 0.000 1.053 44 G HN 1.031 nan 8.290 nan 0.000 0.492 45 S N 0.056 115.770 115.700 0.023 0.000 2.417 45 S HA 0.351 4.822 4.470 0.002 0.000 0.189 45 S C 0.137 174.779 174.600 0.070 0.000 1.005 45 S CA -0.544 57.664 58.200 0.014 0.000 1.116 45 S CB 0.155 63.353 63.200 -0.002 0.000 1.343 45 S HN 0.853 nan 8.310 nan 0.000 0.406 46 I N 4.477 125.081 120.570 0.056 0.000 3.045 46 I HA -0.025 4.146 4.170 0.002 0.000 0.306 46 I C -1.770 174.476 176.117 0.215 0.000 1.232 46 I CA -0.235 61.124 61.300 0.099 0.000 1.415 46 I CB -0.128 37.901 38.000 0.049 0.000 1.364 46 I HN 0.257 nan 8.210 nan 0.000 0.538 47 P HA 0.240 nan 4.420 nan 0.000 0.283 47 P C -0.027 177.320 177.300 0.079 0.000 1.271 47 P CA -0.380 62.823 63.100 0.173 0.000 0.841 47 P CB 1.142 32.870 31.700 0.048 0.000 1.122 48 G N 0.218 108.996 108.800 -0.036 0.000 2.606 48 G HA2 -0.001 3.961 3.960 0.002 0.000 0.252 48 G HA3 -0.001 3.961 3.960 0.002 0.000 0.252 48 G C 0.836 175.752 174.900 0.026 0.000 1.206 48 G CA -0.282 44.828 45.100 0.017 0.000 0.861 48 G HN 0.608 nan 8.290 nan 0.000 0.561 49 E N -0.226 120.013 120.200 0.066 0.000 2.233 49 E HA -0.182 4.170 4.350 0.002 0.000 0.199 49 E C 1.306 177.932 176.600 0.043 0.000 1.004 49 E CA 1.009 57.459 56.400 0.083 0.000 0.819 49 E CB 0.118 29.887 29.700 0.115 0.000 0.738 49 E HN 0.365 nan 8.360 nan 0.000 0.478 50 R N -0.492 120.016 120.500 0.012 0.000 2.700 50 R HA 0.221 4.562 4.340 0.002 0.000 0.399 50 R C -0.617 175.665 176.300 -0.030 0.000 1.115 50 R CA -0.097 56.002 56.100 -0.002 0.000 1.058 50 R CB 1.187 31.487 30.300 -0.000 0.000 1.389 50 R HN -0.165 nan 8.270 nan 0.000 0.582 51 S N 1.064 116.735 115.700 -0.049 0.000 2.465 51 S HA 0.326 4.797 4.470 0.002 0.000 0.279 51 S C 0.214 174.786 174.600 -0.047 0.000 1.201 51 S CA -0.337 57.810 58.200 -0.089 0.000 1.053 51 S CB 0.299 63.398 63.200 -0.169 0.000 0.953 51 S HN 0.419 nan 8.310 nan 0.000 0.488 52 T N 1.421 115.951 114.554 -0.039 0.000 2.940 52 T HA 0.436 4.787 4.350 0.002 0.000 0.288 52 T C -0.044 174.649 174.700 -0.011 0.000 1.045 52 T CA -0.847 61.243 62.100 -0.016 0.000 1.018 52 T CB 0.959 69.821 68.868 -0.009 0.000 1.151 52 T HN 0.388 nan 8.240 nan 0.000 0.529 53 D N 0.592 120.992 120.400 0.001 0.000 2.370 53 D HA 0.138 4.780 4.640 0.002 0.000 0.256 53 D C 1.388 177.692 176.300 0.007 0.000 1.197 53 D CA 1.091 55.096 54.000 0.007 0.000 0.922 53 D CB -0.088 40.718 40.800 0.010 0.000 0.911 53 D HN 0.804 nan 8.370 nan 0.000 0.517 54 T N -5.667 108.888 114.554 0.001 0.000 3.525 54 T HA -0.013 4.338 4.350 0.002 0.000 0.286 54 T C 0.929 175.628 174.700 -0.003 0.000 0.944 54 T CA -0.150 61.951 62.100 0.002 0.000 1.063 54 T CB 0.026 68.895 68.868 0.002 0.000 1.179 54 T HN 0.057 nan 8.240 nan 0.000 0.493 55 T N 1.509 116.056 114.554 -0.011 0.000 3.254 55 T HA 0.650 5.002 4.350 0.002 0.000 0.385 55 T C -0.861 173.813 174.700 -0.044 0.000 1.528 55 T CA -0.698 61.390 62.100 -0.020 0.000 1.212 55 T CB 0.559 69.416 68.868 -0.017 0.000 1.145 55 T HN 0.039 nan 8.240 nan 0.000 0.631 56 K N 3.131 123.501 120.400 -0.049 0.000 2.310 56 K HA 0.429 4.750 4.320 0.002 0.000 0.290 56 K C 0.878 177.352 176.600 -0.211 0.000 1.077 56 K CA -0.173 56.042 56.287 -0.119 0.000 0.922 56 K CB 0.709 33.185 32.500 -0.041 0.000 1.057 56 K HN 0.795 nan 8.250 nan 0.000 0.479 57 T N 0.196 114.555 114.554 -0.326 0.000 2.949 57 T HA 0.587 4.939 4.350 0.002 0.000 0.287 57 T C -0.477 173.846 174.700 -0.629 0.000 1.034 57 T CA -0.777 61.144 62.100 -0.298 0.000 1.018 57 T CB 0.984 69.776 68.868 -0.127 0.000 1.135 57 T HN 0.616 nan 8.240 nan 0.000 0.532 58 H N -0.430 118.660 119.070 0.033 0.000 3.008 58 H HA 0.478 5.035 4.556 0.002 0.000 0.354 58 H C -2.770 172.617 175.328 0.097 0.000 1.252 58 H CA -1.936 54.150 56.048 0.063 0.000 1.117 58 H CB 1.921 31.716 29.762 0.054 0.000 1.857 58 H HN 0.504 nan 8.280 nan 0.000 0.547 59 P HA -0.032 nan 4.420 nan 0.000 0.257 59 P C -0.589 176.919 177.300 0.346 0.000 1.189 59 P CA 0.463 63.764 63.100 0.334 0.000 0.780 59 P CB 0.260 32.218 31.700 0.431 0.000 0.772 60 T N 4.672 119.310 114.554 0.140 0.000 2.863 60 T HA 0.665 5.016 4.350 0.002 0.000 0.285 60 T C 0.318 174.964 174.700 -0.090 0.000 1.009 60 T CA -0.510 61.598 62.100 0.014 0.000 0.989 60 T CB 0.724 69.572 68.868 -0.034 0.000 1.004 60 T HN 0.272 nan 8.240 nan 0.000 0.455 61 I N -0.103 120.396 120.570 -0.118 0.000 2.957 61 I HA 0.783 4.954 4.170 0.002 0.000 0.310 61 I C -0.730 175.362 176.117 -0.041 0.000 1.063 61 I CA -1.157 60.037 61.300 -0.177 0.000 1.033 61 I CB 2.179 39.992 38.000 -0.312 0.000 1.230 61 I HN 0.361 nan 8.210 nan 0.000 0.447 62 K N 3.349 123.725 120.400 -0.041 0.000 2.443 62 K HA 0.533 4.854 4.320 0.002 0.000 0.252 62 K C -1.787 174.795 176.600 -0.030 0.000 0.933 62 K CA -0.749 55.526 56.287 -0.019 0.000 0.792 62 K CB 2.599 35.066 32.500 -0.054 0.000 1.185 62 K HN 0.749 nan 8.250 nan 0.000 0.425 63 I N 4.203 124.776 120.570 0.005 0.000 2.306 63 I HA 0.288 4.460 4.170 0.002 0.000 0.288 63 I C -1.152 174.902 176.117 -0.105 0.000 1.036 63 I CA -0.401 60.879 61.300 -0.034 0.000 1.221 63 I CB 0.507 38.527 38.000 0.032 0.000 1.385 63 I HN 0.466 nan 8.210 nan 0.000 0.472 64 N N 6.369 124.881 118.700 -0.314 0.000 2.458 64 N HA 0.411 5.152 4.740 0.002 0.000 0.270 64 N C 0.690 176.050 175.510 -0.250 0.000 1.102 64 N CA 0.658 53.450 53.050 -0.430 0.000 0.967 64 N CB 1.262 39.132 38.487 -1.028 0.000 1.078 64 N HN 0.963 nan 8.380 nan 0.000 0.471 65 G N 1.493 110.224 108.800 -0.114 0.000 2.291 65 G HA2 -0.258 3.703 3.960 0.002 0.000 0.271 65 G HA3 -0.258 3.703 3.960 0.002 0.000 0.271 65 G C -0.874 174.075 174.900 0.081 0.000 1.099 65 G CA 0.070 45.157 45.100 -0.021 0.000 0.919 65 G HN 0.694 nan 8.290 nan 0.000 0.496 66 Y N -0.644 119.626 120.300 -0.051 0.000 2.380 66 Y HA 0.477 5.028 4.550 0.002 0.000 0.320 66 Y C -0.395 175.496 175.900 -0.016 0.000 1.272 66 Y CA -0.074 58.010 58.100 -0.027 0.000 1.165 66 Y CB 1.035 39.482 38.460 -0.021 0.000 1.319 66 Y HN 0.937 nan 8.280 nan 0.000 0.443 67 T N 2.405 116.681 114.554 -0.463 0.000 2.921 67 T HA 0.900 5.251 4.350 0.002 0.000 0.297 67 T C -0.096 174.461 174.700 -0.237 0.000 1.013 67 T CA -0.099 61.899 62.100 -0.169 0.000 0.990 67 T CB 1.370 70.155 68.868 -0.140 0.000 1.023 67 T HN 1.948 nan 8.240 nan 0.000 0.447 68 G N 2.741 111.584 108.800 0.072 0.000 2.331 68 G HA2 0.236 4.198 3.960 0.002 0.000 0.479 68 G HA3 0.236 4.198 3.960 0.002 0.000 0.479 68 G C -3.081 171.988 174.900 0.283 0.000 1.262 68 G CA -0.982 44.184 45.100 0.111 0.000 1.029 68 G HN 0.811 nan 8.290 nan 0.000 0.487 69 P HA 0.395 nan 4.420 nan 0.000 0.265 69 P C 0.552 177.926 177.300 0.123 0.000 1.167 69 P CA 1.817 65.003 63.100 0.144 0.000 0.760 69 P CB 0.648 32.412 31.700 0.108 0.000 0.783 70 G N 0.420 109.232 108.800 0.020 0.000 2.340 70 G HA2 0.508 4.470 3.960 0.002 0.000 0.298 70 G HA3 0.508 4.470 3.960 0.002 0.000 0.298 70 G C -1.308 173.545 174.900 -0.079 0.000 1.498 70 G CA -0.404 44.647 45.100 -0.083 0.000 0.847 70 G HN 0.615 nan 8.290 nan 0.000 0.594 71 T N -2.567 111.922 114.554 -0.109 0.000 2.916 71 T HA 0.823 5.175 4.350 0.002 0.000 0.292 71 T C -1.130 173.505 174.700 -0.108 0.000 1.064 71 T CA -0.967 61.074 62.100 -0.098 0.000 1.011 71 T CB 2.127 70.938 68.868 -0.095 0.000 1.152 71 T HN 1.636 nan 8.240 nan 0.000 0.510 72 V N 0.917 120.780 119.914 -0.084 0.000 2.656 72 V HA 0.752 4.874 4.120 0.002 0.000 0.307 72 V C -0.897 175.147 176.094 -0.082 0.000 1.051 72 V CA -0.951 61.329 62.300 -0.034 0.000 0.893 72 V CB 1.772 33.662 31.823 0.112 0.000 0.999 72 V HN 1.013 nan 8.190 nan 0.000 0.426 73 R N 6.071 126.523 120.500 -0.081 0.000 2.513 73 R HA 0.602 4.944 4.340 0.002 0.000 0.301 73 R C -1.515 174.736 176.300 -0.082 0.000 0.968 73 R CA -0.619 55.396 56.100 -0.142 0.000 0.872 73 R CB 1.682 31.827 30.300 -0.259 0.000 1.177 73 R HN 0.746 nan 8.270 nan 0.000 0.444 74 I N 3.275 123.826 120.570 -0.031 0.000 2.405 74 I HA 0.213 4.385 4.170 0.002 0.000 0.280 74 I C 0.000 176.060 176.117 -0.095 0.000 1.027 74 I CA -0.361 60.848 61.300 -0.151 0.000 1.161 74 I CB 1.747 39.574 38.000 -0.287 0.000 1.300 74 I HN 0.447 nan 8.210 nan 0.000 0.463 75 S N 5.430 121.056 115.700 -0.123 0.000 2.713 75 S HA 0.641 5.112 4.470 0.002 0.000 0.277 75 S C -0.446 174.096 174.600 -0.097 0.000 1.168 75 S CA -0.533 57.642 58.200 -0.041 0.000 0.994 75 S CB 1.583 64.758 63.200 -0.041 0.000 1.054 75 S HN 0.270 nan 8.310 nan 0.000 0.555 76 L N 1.676 122.873 121.223 -0.044 0.000 2.346 76 L HA 0.729 5.071 4.340 0.002 0.000 0.274 76 L C -0.612 176.267 176.870 0.016 0.000 1.007 76 L CA -0.501 54.293 54.840 -0.077 0.000 0.818 76 L CB 1.561 43.555 42.059 -0.108 0.000 1.284 76 L HN 0.551 nan 8.230 nan 0.000 0.424 77 V N -0.775 119.151 119.914 0.020 0.000 3.078 77 V HA 0.763 4.884 4.120 0.002 0.000 0.311 77 V C -0.050 176.144 176.094 0.168 0.000 1.138 77 V CA -0.724 61.638 62.300 0.103 0.000 1.007 77 V CB 1.645 33.498 31.823 0.050 0.000 1.045 77 V HN 0.860 nan 8.190 nan 0.000 0.432 78 T N -0.273 114.430 114.554 0.248 0.000 2.946 78 T HA 0.105 4.456 4.350 0.002 0.000 0.311 78 T C 0.964 175.810 174.700 0.244 0.000 1.063 78 T CA 0.575 62.842 62.100 0.278 0.000 1.139 78 T CB 0.616 69.585 68.868 0.167 0.000 0.994 78 T HN 1.129 nan 8.240 nan 0.000 0.547 79 K N 1.622 122.138 120.400 0.193 0.000 2.063 79 K HA -0.151 4.171 4.320 0.002 0.000 0.208 79 K C -0.180 176.488 176.600 0.113 0.000 1.048 79 K CA 1.512 57.895 56.287 0.160 0.000 0.928 79 K CB -0.306 32.283 32.500 0.148 0.000 0.713 79 K HN 0.808 nan 8.250 nan 0.000 0.442 80 D N 0.741 121.122 120.400 -0.032 0.000 2.302 80 D HA 0.083 4.724 4.640 0.002 0.000 0.248 80 D C -1.940 173.967 176.300 -0.655 0.000 1.094 80 D CA -1.636 52.232 54.000 -0.221 0.000 0.897 80 D CB 1.209 41.934 40.800 -0.126 0.000 1.200 80 D HN -0.102 nan 8.370 nan 0.000 0.429 81 P HA -0.206 nan 4.420 nan 0.000 0.222 81 P C -1.571 175.404 177.300 -0.543 0.000 1.152 81 P CA 1.282 63.964 63.100 -0.697 0.000 0.838 81 P CB -0.476 31.056 31.700 -0.280 0.000 0.771 82 P HA 0.061 nan 4.420 nan 0.000 0.261 82 P C -0.230 176.950 177.300 -0.200 0.000 1.268 82 P CA 0.113 63.075 63.100 -0.230 0.000 0.833 82 P CB -0.406 31.188 31.700 -0.177 0.000 1.231 83 H N 0.270 119.205 119.070 -0.225 0.000 2.218 83 H HA -0.193 4.364 4.556 0.002 0.000 0.330 83 H C 0.292 175.510 175.328 -0.184 0.000 0.962 83 H CA 0.632 56.500 56.048 -0.300 0.000 1.101 83 H CB -1.342 27.988 29.762 -0.720 0.000 1.548 83 H HN 0.249 nan 8.280 nan 0.000 0.372 84 R N 0.990 121.505 120.500 0.024 0.000 2.738 84 R HA 0.148 4.489 4.340 0.002 0.000 0.268 84 R C -1.910 174.491 176.300 0.169 0.000 1.062 84 R CA -1.337 54.818 56.100 0.093 0.000 1.158 84 R CB -0.291 30.053 30.300 0.073 0.000 1.046 84 R HN 0.153 nan 8.270 nan 0.000 0.493 85 P HA -0.057 nan 4.420 nan 0.000 0.267 85 P C -0.760 176.626 177.300 0.143 0.000 1.209 85 P CA 0.297 63.481 63.100 0.140 0.000 0.763 85 P CB 0.442 32.202 31.700 0.100 0.000 0.816 86 H N 6.267 125.344 119.070 0.012 0.000 2.690 86 H HA 0.081 4.638 4.556 0.002 0.000 0.365 86 H C -0.979 174.184 175.328 -0.275 0.000 1.142 86 H CA -0.859 55.121 56.048 -0.113 0.000 1.417 86 H CB 0.773 30.476 29.762 -0.098 0.000 1.446 86 H HN 0.305 nan 8.280 nan 0.000 0.599 87 P HA -0.099 nan 4.420 nan 0.000 0.222 87 P C -0.079 177.167 177.300 -0.091 0.000 1.153 87 P CA 0.911 63.722 63.100 -0.481 0.000 0.798 87 P CB 0.461 31.695 31.700 -0.778 0.000 0.796 88 H N 0.808 120.037 119.070 0.265 0.000 2.730 88 H HA 0.294 4.852 4.556 0.002 0.000 0.376 88 H C 0.721 176.017 175.328 -0.053 0.000 1.299 88 H CA 0.172 56.258 56.048 0.062 0.000 1.447 88 H CB 0.353 30.064 29.762 -0.085 0.000 1.493 88 H HN 0.150 nan 8.280 nan 0.000 0.619 89 E N 0.250 120.460 120.200 0.017 0.000 2.299 89 E HA 0.309 4.660 4.350 0.002 0.000 0.265 89 E C -0.775 175.751 176.600 -0.124 0.000 0.911 89 E CA -1.079 55.284 56.400 -0.061 0.000 0.789 89 E CB 2.503 32.161 29.700 -0.070 0.000 1.246 89 E HN 0.034 nan 8.360 nan 0.000 0.427 90 L N 2.185 123.341 121.223 -0.111 0.000 2.309 90 L HA 0.471 4.812 4.340 0.002 0.000 0.282 90 L C -0.951 175.866 176.870 -0.090 0.000 1.036 90 L CA -0.718 54.050 54.840 -0.121 0.000 0.806 90 L CB 1.492 43.495 42.059 -0.092 0.000 1.220 90 L HN 0.415 nan 8.230 nan 0.000 0.429 91 V N 1.540 121.403 119.914 -0.084 0.000 2.971 91 V HA 1.099 5.220 4.120 0.002 0.000 0.309 91 V C -0.122 175.950 176.094 -0.036 0.000 1.130 91 V CA 0.098 62.365 62.300 -0.055 0.000 0.964 91 V CB 1.003 32.791 31.823 -0.059 0.000 1.029 91 V HN 1.143 nan 8.190 nan 0.000 0.427 92 G N 1.627 110.424 108.800 -0.006 0.000 2.334 92 G HA2 0.144 4.106 3.960 0.002 0.000 0.249 92 G HA3 0.144 4.106 3.960 0.002 0.000 0.249 92 G C -1.015 173.916 174.900 0.051 0.000 1.327 92 G CA -0.441 44.663 45.100 0.007 0.000 0.979 92 G HN 0.926 nan 8.290 nan 0.000 0.471 93 K N 0.805 121.247 120.400 0.069 0.000 2.436 93 K HA 0.272 4.593 4.320 0.002 0.000 0.275 93 K C 0.335 177.084 176.600 0.249 0.000 0.999 93 K CA 0.860 57.221 56.287 0.123 0.000 0.980 93 K CB 0.059 32.631 32.500 0.120 0.000 0.919 93 K HN 0.552 nan 8.250 nan 0.000 0.484 94 D N 0.236 120.746 120.400 0.183 0.000 3.067 94 D HA -0.216 4.425 4.640 0.002 0.000 0.216 94 D C -0.142 176.225 176.300 0.111 0.000 1.162 94 D CA 0.906 54.985 54.000 0.132 0.000 0.960 94 D CB -1.648 39.208 40.800 0.094 0.000 1.129 94 D HN 0.435 nan 8.370 nan 0.000 0.408 95 C N 0.638 120.023 119.300 0.142 0.000 2.422 95 C HA 0.679 5.141 4.460 0.002 0.000 0.364 95 C C 0.900 175.850 174.990 -0.066 0.000 1.251 95 C CA -0.626 58.432 59.018 0.067 0.000 2.441 95 C CB 1.649 29.420 27.740 0.052 0.000 2.393 95 C HN 0.282 nan 8.230 nan 0.000 0.606 96 R N 0.841 121.199 120.500 -0.238 0.000 2.633 96 R HA 0.197 4.538 4.340 0.002 0.000 0.255 96 R C -1.308 174.599 176.300 -0.654 0.000 1.106 96 R CA -0.204 55.698 56.100 -0.330 0.000 0.959 96 R CB 0.826 30.980 30.300 -0.243 0.000 1.259 96 R HN 0.869 nan 8.270 nan 0.000 0.453 97 D N 2.357 122.507 120.400 -0.416 0.000 2.860 97 D HA -0.193 4.449 4.640 0.002 0.000 0.229 97 D C 0.795 176.862 176.300 -0.388 0.000 1.169 97 D CA 2.507 56.277 54.000 -0.384 0.000 0.737 97 D CB -0.866 39.720 40.800 -0.357 0.000 1.080 97 D HN 1.074 nan 8.370 nan 0.000 0.424 98 G N -1.681 106.922 108.800 -0.328 0.000 2.141 98 G HA2 -0.202 3.759 3.960 0.002 0.000 0.231 98 G HA3 -0.202 3.759 3.960 0.002 0.000 0.231 98 G C -0.042 174.804 174.900 -0.091 0.000 0.984 98 G CA 0.326 45.319 45.100 -0.178 0.000 0.660 98 G HN 0.887 nan 8.290 nan 0.000 0.525 99 Y N -2.161 118.119 120.300 -0.033 0.000 2.615 99 Y HA 0.809 5.360 4.550 0.002 0.000 0.341 99 Y C -0.648 175.263 175.900 0.018 0.000 1.089 99 Y CA -3.642 54.438 58.100 -0.033 0.000 1.049 99 Y CB 0.531 38.961 38.460 -0.050 0.000 1.296 99 Y HN 0.449 nan 8.280 nan 0.000 0.470 100 Y N 1.259 121.677 120.300 0.197 0.000 2.453 100 Y HA 0.666 5.218 4.550 0.002 0.000 0.326 100 Y C -0.742 175.237 175.900 0.133 0.000 1.186 100 Y CA -1.309 56.849 58.100 0.096 0.000 1.200 100 Y CB 1.848 40.267 38.460 -0.068 0.000 1.247 100 Y HN 0.866 nan 8.280 nan 0.000 0.482 101 E N 3.403 123.204 120.200 -0.664 0.000 2.565 101 E HA 0.572 4.923 4.350 0.002 0.000 0.343 101 E C -2.149 174.087 176.600 -0.607 0.000 0.968 101 E CA -0.331 55.758 56.400 -0.517 0.000 0.773 101 E CB 0.257 29.860 29.700 -0.162 0.000 1.513 101 E HN 0.837 nan 8.360 nan 0.000 0.384 102 A N 3.505 125.934 122.820 -0.652 0.000 2.350 102 A HA 0.588 4.909 4.320 0.002 0.000 0.324 102 A C -0.943 176.578 177.584 -0.106 0.000 1.118 102 A CA -0.853 51.007 52.037 -0.295 0.000 0.783 102 A CB 1.142 20.075 19.000 -0.112 0.000 1.236 102 A HN 0.550 nan 8.150 nan 0.000 0.457 103 D N 2.019 122.386 120.400 -0.055 0.000 2.339 103 D HA 0.370 5.011 4.640 0.002 0.000 0.256 103 D C 0.596 176.900 176.300 0.007 0.000 1.214 103 D CA 0.298 54.280 54.000 -0.030 0.000 0.877 103 D CB 0.427 41.217 40.800 -0.018 0.000 1.111 103 D HN 0.456 nan 8.370 nan 0.000 0.478 104 L N 1.002 122.215 121.223 -0.016 0.000 2.453 104 L HA -0.031 4.310 4.340 0.002 0.000 0.274 104 L C 0.634 177.557 176.870 0.087 0.000 1.270 104 L CA -0.027 54.809 54.840 -0.008 0.000 0.822 104 L CB 0.273 42.267 42.059 -0.109 0.000 1.091 104 L HN 0.507 nan 8.230 nan 0.000 0.546 105 C N 1.945 121.364 119.300 0.198 0.000 2.303 105 C HA 0.426 4.887 4.460 0.002 0.000 0.326 105 C C -1.201 173.887 174.990 0.163 0.000 1.285 105 C CA -1.495 57.617 59.018 0.157 0.000 1.675 105 C CB 0.799 28.613 27.740 0.122 0.000 2.289 105 C HN 0.552 nan 8.230 nan 0.000 0.512 106 P HA -0.026 nan 4.420 nan 0.000 0.219 106 P C 0.758 178.087 177.300 0.049 0.000 1.150 106 P CA 1.293 64.447 63.100 0.090 0.000 0.814 106 P CB 0.081 31.817 31.700 0.060 0.000 0.787 107 D N -0.149 120.268 120.400 0.028 0.000 2.392 107 D HA -0.036 4.605 4.640 0.002 0.000 0.228 107 D C 0.707 176.989 176.300 -0.031 0.000 1.003 107 D CA 0.886 54.884 54.000 -0.003 0.000 0.917 107 D CB 0.006 40.802 40.800 -0.006 0.000 0.890 107 D HN 0.327 nan 8.370 nan 0.000 0.532 108 R N -1.434 119.043 120.500 -0.039 0.000 2.734 108 R HA 0.462 4.803 4.340 0.002 0.000 0.271 108 R C -0.052 176.158 176.300 -0.151 0.000 1.021 108 R CA -0.721 55.302 56.100 -0.129 0.000 0.893 108 R CB 0.887 31.050 30.300 -0.228 0.000 1.244 108 R HN -0.276 nan 8.270 nan 0.000 0.464 109 S N -0.337 115.235 115.700 -0.214 0.000 2.589 109 S HA 0.409 4.881 4.470 0.002 0.000 0.235 109 S C 0.290 174.749 174.600 -0.236 0.000 1.051 109 S CA -0.268 57.860 58.200 -0.119 0.000 0.978 109 S CB 0.419 63.593 63.200 -0.043 0.000 0.929 109 S HN 0.420 nan 8.310 nan 0.000 0.523 110 I N 3.069 123.406 120.570 -0.389 0.000 2.307 110 I HA 0.310 4.481 4.170 0.002 0.000 0.289 110 I C -1.030 174.784 176.117 -0.505 0.000 1.021 110 I CA -0.489 60.630 61.300 -0.303 0.000 1.224 110 I CB 0.861 38.746 38.000 -0.191 0.000 1.376 110 I HN 0.203 nan 8.210 nan 0.000 0.470 111 H N 3.509 122.477 119.070 -0.171 0.000 2.466 111 H HA 0.477 5.034 4.556 0.002 0.000 0.338 111 H C -0.249 174.756 175.328 -0.538 0.000 1.091 111 H CA -0.657 55.197 56.048 -0.325 0.000 1.207 111 H CB 1.451 31.043 29.762 -0.283 0.000 1.466 111 H HN 0.504 nan 8.280 nan 0.000 0.493 112 S N 2.181 117.558 115.700 -0.539 0.000 2.532 112 S HA 0.692 5.163 4.470 0.002 0.000 0.301 112 S C -1.062 173.079 174.600 -0.766 0.000 1.083 112 S CA -0.954 56.956 58.200 -0.484 0.000 1.025 112 S CB 0.968 64.070 63.200 -0.164 0.000 1.056 112 S HN 0.382 nan 8.310 nan 0.000 0.494 113 F N 0.874 120.840 119.950 0.027 0.000 2.500 113 F HA 0.430 4.958 4.527 0.002 0.000 0.349 113 F C 0.005 175.694 175.800 -0.184 0.000 1.127 113 F CA -0.720 57.221 58.000 -0.098 0.000 0.998 113 F CB 1.859 40.757 39.000 -0.171 0.000 1.237 113 F HN 0.525 nan 8.300 nan 0.000 0.439 114 Q N 1.784 121.441 119.800 -0.238 0.000 2.715 114 Q HA 0.332 4.673 4.340 0.002 0.000 0.399 114 Q C -0.274 175.478 176.000 -0.413 0.000 1.017 114 Q CA -0.229 55.103 55.803 -0.785 0.000 1.077 114 Q CB 0.410 28.651 28.738 -0.828 0.000 1.350 114 Q HN 0.669 nan 8.270 nan 0.000 0.421 115 N N 0.399 118.966 118.700 -0.222 0.000 2.537 115 N HA 0.110 4.852 4.740 0.002 0.000 0.239 115 N C -1.925 173.521 175.510 -0.108 0.000 1.402 115 N CA -0.038 52.935 53.050 -0.129 0.000 1.311 115 N CB 0.547 38.986 38.487 -0.080 0.000 1.386 115 N HN 0.189 nan 8.380 nan 0.000 0.561 116 L N -0.993 120.162 121.223 -0.113 0.000 2.362 116 L HA 1.026 5.367 4.340 0.002 0.000 0.275 116 L C 0.454 177.271 176.870 -0.087 0.000 0.998 116 L CA -1.406 53.359 54.840 -0.125 0.000 0.820 116 L CB 1.161 43.085 42.059 -0.225 0.000 1.270 116 L HN -0.032 nan 8.230 nan 0.000 0.415 117 G N 2.497 111.245 108.800 -0.086 0.000 2.453 117 G HA2 0.752 4.713 3.960 0.002 0.000 0.323 117 G HA3 0.752 4.713 3.960 0.002 0.000 0.323 117 G C -0.814 173.999 174.900 -0.145 0.000 1.198 117 G CA -0.764 44.285 45.100 -0.085 0.000 0.959 117 G HN 0.636 nan 8.290 nan 0.000 0.482 118 I N 1.283 121.734 120.570 -0.199 0.000 2.310 118 I HA 0.193 4.364 4.170 0.002 0.000 0.287 118 I C 0.353 176.242 176.117 -0.380 0.000 1.073 118 I CA -0.308 60.756 61.300 -0.393 0.000 1.216 118 I CB 1.369 38.912 38.000 -0.762 0.000 1.415 118 I HN 0.428 nan 8.210 nan 0.000 0.480 119 Q N 7.209 126.841 119.800 -0.280 0.000 2.361 119 Q HA 0.262 4.603 4.340 0.002 0.000 0.250 119 Q C -0.257 175.547 176.000 -0.326 0.000 1.023 119 Q CA -0.831 54.834 55.803 -0.231 0.000 0.915 119 Q CB 0.843 29.505 28.738 -0.127 0.000 1.238 119 Q HN 0.857 nan 8.270 nan 0.000 0.451 120 C N 2.838 121.834 119.300 -0.507 0.000 2.644 120 C HA 0.651 5.112 4.460 0.002 0.000 0.417 120 C C 0.762 175.565 174.990 -0.313 0.000 1.304 120 C CA -1.039 57.465 59.018 -0.856 0.000 2.035 120 C CB -0.710 26.494 27.740 -0.894 0.000 2.673 120 C HN 0.642 nan 8.230 nan 0.000 0.602 121 V N 0.841 120.829 119.914 0.123 0.000 2.834 121 V HA 0.564 4.686 4.120 0.002 0.000 0.313 121 V C -0.027 176.186 176.094 0.198 0.000 1.060 121 V CA -0.948 61.441 62.300 0.149 0.000 0.989 121 V CB 0.752 32.657 31.823 0.136 0.000 1.041 121 V HN 0.935 nan 8.190 nan 0.000 0.459 122 K N 1.405 121.924 120.400 0.198 0.000 2.355 122 K HA 0.206 4.527 4.320 0.002 0.000 0.270 122 K C 0.665 177.351 176.600 0.143 0.000 1.003 122 K CA -0.228 56.187 56.287 0.214 0.000 0.957 122 K CB 0.853 33.450 32.500 0.162 0.000 0.939 122 K HN 0.645 nan 8.250 nan 0.000 0.482 123 K N 1.701 122.184 120.400 0.137 0.000 2.211 123 K HA -0.197 4.124 4.320 0.002 0.000 0.204 123 K C 2.087 178.723 176.600 0.061 0.000 1.047 123 K CA 1.316 57.657 56.287 0.090 0.000 0.935 123 K CB 0.019 32.572 32.500 0.088 0.000 0.728 123 K HN 0.409 nan 8.250 nan 0.000 0.452 124 R N 0.847 121.385 120.500 0.063 0.000 2.066 124 R HA -0.120 4.222 4.340 0.002 0.000 0.232 124 R C 0.350 176.671 176.300 0.034 0.000 1.131 124 R CA 1.935 58.061 56.100 0.044 0.000 0.955 124 R CB 0.026 30.351 30.300 0.041 0.000 0.851 124 R HN 0.042 nan 8.270 nan 0.000 0.432 125 D N 0.780 121.204 120.400 0.040 0.000 2.434 125 D HA -0.009 4.632 4.640 0.002 0.000 0.232 125 D C 1.023 177.324 176.300 0.002 0.000 1.166 125 D CA -0.047 53.968 54.000 0.024 0.000 0.830 125 D CB 0.560 41.379 40.800 0.033 0.000 0.960 125 D HN 0.136 nan 8.370 nan 0.000 0.497 126 L N 0.718 121.935 121.223 -0.009 0.000 2.027 126 L HA -0.071 4.270 4.340 0.002 0.000 0.206 126 L C 1.616 178.441 176.870 -0.074 0.000 1.074 126 L CA 1.933 56.732 54.840 -0.068 0.000 0.745 126 L CB -0.304 41.719 42.059 -0.059 0.000 0.898 126 L HN -0.099 nan 8.230 nan 0.000 0.433 127 E N 0.101 120.287 120.200 -0.023 0.000 2.338 127 E HA -0.219 4.132 4.350 0.002 0.000 0.197 127 E C 2.032 178.623 176.600 -0.015 0.000 1.007 127 E CA 1.199 57.593 56.400 -0.010 0.000 0.849 127 E CB -0.242 29.466 29.700 0.014 0.000 0.774 127 E HN 0.872 nan 8.360 nan 0.000 0.506 128 Q N -0.130 119.661 119.800 -0.016 0.000 2.331 128 Q HA 0.198 4.540 4.340 0.002 0.000 0.203 128 Q C 1.936 177.921 176.000 -0.026 0.000 0.944 128 Q CA 1.081 56.876 55.803 -0.013 0.000 0.892 128 Q CB -0.064 28.671 28.738 -0.004 0.000 0.983 128 Q HN 0.113 nan 8.270 nan 0.000 0.482 129 A N 1.757 124.549 122.820 -0.048 0.000 1.832 129 A HA -0.054 4.267 4.320 0.002 0.000 0.214 129 A C 2.091 179.629 177.584 -0.076 0.000 1.204 129 A CA 1.202 53.198 52.037 -0.069 0.000 0.606 129 A CB -0.595 18.340 19.000 -0.108 0.000 0.849 129 A HN 0.363 nan 8.150 nan 0.000 0.445 130 I N 1.084 121.589 120.570 -0.109 0.000 2.315 130 I HA -0.214 3.957 4.170 0.002 0.000 0.251 130 I C 2.496 178.606 176.117 -0.011 0.000 1.125 130 I CA 1.750 63.009 61.300 -0.068 0.000 1.392 130 I CB -1.752 36.223 38.000 -0.042 0.000 1.065 130 I HN 0.226 nan 8.210 nan 0.000 0.424 131 S N 0.132 115.827 115.700 -0.008 0.000 2.370 131 S HA -0.261 4.210 4.470 0.002 0.000 0.226 131 S C 1.930 176.534 174.600 0.007 0.000 1.033 131 S CA 1.327 59.530 58.200 0.005 0.000 1.011 131 S CB -0.339 62.862 63.200 0.003 0.000 0.852 131 S HN 0.544 nan 8.310 nan 0.000 0.457 132 Q N 0.173 119.971 119.800 -0.004 0.000 2.230 132 Q HA -0.067 4.275 4.340 0.002 0.000 0.202 132 Q C 1.993 178.002 176.000 0.015 0.000 0.963 132 Q CA 0.731 56.533 55.803 -0.001 0.000 0.866 132 Q CB 0.080 28.808 28.738 -0.018 0.000 0.931 132 Q HN 0.185 nan 8.270 nan 0.000 0.452 133 R N 0.453 120.961 120.500 0.014 0.000 2.066 133 R HA -0.067 4.275 4.340 0.002 0.000 0.232 133 R C 2.168 178.501 176.300 0.054 0.000 1.131 133 R CA 1.101 57.224 56.100 0.039 0.000 0.955 133 R CB -0.673 29.642 30.300 0.025 0.000 0.851 133 R HN 0.298 nan 8.270 nan 0.000 0.432 134 I N 0.948 121.545 120.570 0.045 0.000 2.058 134 I HA -0.314 3.857 4.170 0.002 0.000 0.235 134 I C 2.435 178.581 176.117 0.048 0.000 1.053 134 I CA 1.536 62.865 61.300 0.049 0.000 1.313 134 I CB -1.277 36.748 38.000 0.041 0.000 1.039 134 I HN 0.330 nan 8.210 nan 0.000 0.396 135 Q N 0.976 120.798 119.800 0.037 0.000 2.082 135 Q HA -0.247 4.094 4.340 0.002 0.000 0.211 135 Q C 1.745 177.773 176.000 0.046 0.000 1.002 135 Q CA 2.832 58.656 55.803 0.034 0.000 0.868 135 Q CB -0.271 28.481 28.738 0.023 0.000 0.931 135 Q HN 0.476 nan 8.270 nan 0.000 0.414 136 T N 1.520 116.111 114.554 0.061 0.000 3.194 136 T HA 0.032 4.383 4.350 0.002 0.000 0.251 136 T C -0.045 174.720 174.700 0.108 0.000 1.132 136 T CA 0.274 62.433 62.100 0.098 0.000 1.028 136 T CB -0.242 68.705 68.868 0.132 0.000 0.976 136 T HN 0.409 nan 8.240 nan 0.000 0.535 137 N N 2.807 121.553 118.700 0.076 0.000 2.714 137 N HA -0.153 4.588 4.740 0.002 0.000 0.253 137 N C -0.698 174.837 175.510 0.041 0.000 1.024 137 N CA 0.356 53.443 53.050 0.063 0.000 0.726 137 N CB -1.243 37.274 38.487 0.050 0.000 0.908 137 N HN 0.429 nan 8.380 nan 0.000 0.542 138 N N 1.529 120.266 118.700 0.062 0.000 2.621 138 N HA 0.225 4.966 4.740 0.002 0.000 0.237 138 N C -1.144 174.381 175.510 0.025 0.000 0.997 138 N CA -0.362 52.711 53.050 0.038 0.000 0.918 138 N CB 0.297 38.874 38.487 0.151 0.000 1.122 138 N HN 0.229 nan 8.380 nan 0.000 0.510 139 N N 4.922 123.597 118.700 -0.042 0.000 2.824 139 N HA 0.304 5.045 4.740 0.002 0.000 0.224 139 N C -2.279 173.128 175.510 -0.172 0.000 1.418 139 N CA -1.208 51.823 53.050 -0.031 0.000 0.743 139 N CB 1.177 39.675 38.487 0.018 0.000 1.395 139 N HN 0.201 nan 8.380 nan 0.000 0.548 140 P HA -0.134 nan 4.420 nan 0.000 0.219 140 P C 0.333 177.423 177.300 -0.351 0.000 1.161 140 P CA 1.672 64.646 63.100 -0.209 0.000 0.909 140 P CB 0.029 31.737 31.700 0.014 0.000 0.793 141 F N -3.976 115.876 119.950 -0.163 0.000 2.730 141 F HA 0.214 4.742 4.527 0.001 0.000 0.295 141 F C 0.526 176.321 175.800 -0.007 0.000 1.143 141 F CA -0.552 57.403 58.000 -0.074 0.000 1.367 141 F CB -1.837 37.169 39.000 0.009 0.000 0.970 141 F HN 0.036 nan 8.300 nan 0.000 0.514 142 H N -1.366 117.792 119.070 0.146 0.000 2.484 142 H HA -0.153 4.404 4.556 0.002 0.000 0.321 142 H C 0.081 175.465 175.328 0.093 0.000 1.065 142 H CA -0.147 55.955 56.048 0.090 0.000 1.118 142 H CB -1.386 28.404 29.762 0.048 0.000 1.511 142 H HN 0.002 nan 8.280 nan 0.000 0.403 143 V N 2.604 122.628 119.914 0.183 0.000 2.434 143 V HA 0.004 4.125 4.120 0.002 0.000 0.281 143 V C -1.236 174.919 176.094 0.101 0.000 1.005 143 V CA -0.902 61.471 62.300 0.121 0.000 1.089 143 V CB 0.084 31.959 31.823 0.086 0.000 0.978 143 V HN 0.268 nan 8.190 nan 0.000 0.474 144 P HA -0.037 nan 4.420 nan 0.000 0.266 144 P C 1.275 178.603 177.300 0.047 0.000 1.186 144 P CA 0.216 63.351 63.100 0.059 0.000 0.767 144 P CB 1.041 32.765 31.700 0.040 0.000 0.820 145 I N 2.100 122.697 120.570 0.045 0.000 2.185 145 I HA -0.371 3.801 4.170 0.002 0.000 0.246 145 I C 1.780 177.912 176.117 0.026 0.000 1.088 145 I CA 2.131 63.454 61.300 0.039 0.000 1.347 145 I CB -0.187 37.833 38.000 0.034 0.000 1.041 145 I HN 0.350 nan 8.210 nan 0.000 0.415 146 E N 0.669 120.879 120.200 0.017 0.000 2.396 146 E HA -0.261 4.090 4.350 0.002 0.000 0.200 146 E C 1.575 178.172 176.600 -0.005 0.000 1.023 146 E CA 1.464 57.867 56.400 0.006 0.000 0.857 146 E CB -0.582 29.119 29.700 0.002 0.000 0.775 146 E HN 0.635 nan 8.360 nan 0.000 0.525 147 E N -0.273 119.925 120.200 -0.003 0.000 2.460 147 E HA 0.045 4.396 4.350 0.002 0.000 0.200 147 E C 1.251 177.829 176.600 -0.037 0.000 1.011 147 E CA -0.077 56.306 56.400 -0.028 0.000 0.912 147 E CB 0.211 29.895 29.700 -0.026 0.000 0.953 147 E HN 0.111 nan 8.360 nan 0.000 0.494 148 Q N 0.961 120.769 119.800 0.014 0.000 2.443 148 Q HA -0.106 4.235 4.340 0.002 0.000 0.213 148 Q C 0.415 176.447 176.000 0.053 0.000 0.982 148 Q CA 0.961 56.806 55.803 0.070 0.000 0.894 148 Q CB -0.230 28.565 28.738 0.094 0.000 0.947 148 Q HN 0.222 nan 8.270 nan 0.000 0.480 149 R N 0.130 120.617 120.500 -0.021 0.000 2.457 149 R HA 0.713 5.054 4.340 0.002 0.000 0.284 149 R C 0.555 176.757 176.300 -0.163 0.000 1.024 149 R CA 0.196 56.270 56.100 -0.044 0.000 1.025 149 R CB 0.925 31.213 30.300 -0.020 0.000 1.063 149 R HN 0.050 nan 8.270 nan 0.000 0.493 150 G N 0.560 109.250 108.800 -0.183 0.000 2.362 150 G HA2 -0.057 3.905 3.960 0.002 0.000 0.288 150 G HA3 -0.057 3.905 3.960 0.002 0.000 0.288 150 G C -1.891 172.864 174.900 -0.242 0.000 1.305 150 G CA -0.823 44.134 45.100 -0.237 0.000 0.910 150 G HN 0.580 nan 8.290 nan 0.000 0.518 151 D N -0.093 120.178 120.400 -0.215 0.000 2.441 151 D HA 0.520 5.161 4.640 0.002 0.000 0.221 151 D C -0.571 175.653 176.300 -0.126 0.000 1.156 151 D CA -0.283 53.647 54.000 -0.117 0.000 0.896 151 D CB 0.021 40.781 40.800 -0.066 0.000 1.028 151 D HN 0.342 nan 8.370 nan 0.000 0.509 152 Y N 2.650 122.897 120.300 -0.089 0.000 2.624 152 Y HA 0.080 4.631 4.550 0.002 0.000 0.354 152 Y C 0.757 176.605 175.900 -0.087 0.000 1.051 152 Y CA -0.548 57.464 58.100 -0.148 0.000 1.377 152 Y CB 0.277 38.567 38.460 -0.284 0.000 1.168 152 Y HN 0.364 nan 8.280 nan 0.000 0.525 153 D N 4.820 125.300 120.400 0.133 0.000 2.380 153 D HA -0.058 4.583 4.640 0.002 0.000 0.270 153 D C 0.786 177.243 176.300 0.262 0.000 1.363 153 D CA 0.459 54.558 54.000 0.165 0.000 1.057 153 D CB 0.368 41.267 40.800 0.164 0.000 1.096 153 D HN 0.671 nan 8.370 nan 0.000 0.524 154 L N 2.853 124.213 121.223 0.228 0.000 2.633 154 L HA -0.094 4.247 4.340 0.002 0.000 0.235 154 L C 0.954 178.172 176.870 0.581 0.000 1.163 154 L CA 0.525 55.581 54.840 0.360 0.000 0.859 154 L CB -0.255 41.990 42.059 0.310 0.000 0.973 154 L HN 0.244 nan 8.230 nan 0.000 0.451 155 N N -0.176 118.758 118.700 0.390 0.000 2.214 155 N HA 0.299 5.041 4.740 0.002 0.000 0.214 155 N C -0.299 175.461 175.510 0.417 0.000 1.132 155 N CA -0.012 53.223 53.050 0.308 0.000 0.856 155 N CB 0.985 39.540 38.487 0.113 0.000 1.020 155 N HN 0.162 nan 8.380 nan 0.000 0.509 156 A N 0.365 123.473 122.820 0.480 0.000 2.456 156 A HA 0.578 4.900 4.320 0.002 0.000 0.288 156 A C -0.691 177.017 177.584 0.208 0.000 1.042 156 A CA -0.671 51.608 52.037 0.403 0.000 0.738 156 A CB 0.563 19.877 19.000 0.524 0.000 1.266 156 A HN 0.002 nan 8.150 nan 0.000 0.407 157 V N -0.126 119.805 119.914 0.029 0.000 3.155 157 V HA 0.929 5.051 4.120 0.002 0.000 0.313 157 V C -0.488 175.535 176.094 -0.118 0.000 1.162 157 V CA -1.244 60.970 62.300 -0.143 0.000 1.048 157 V CB 2.019 33.608 31.823 -0.390 0.000 1.092 157 V HN 0.904 nan 8.190 nan 0.000 0.447 158 R N 1.088 121.521 120.500 -0.111 0.000 2.533 158 R HA 0.610 4.952 4.340 0.002 0.000 0.288 158 R C -1.262 174.941 176.300 -0.162 0.000 1.039 158 R CA -0.732 55.308 56.100 -0.101 0.000 0.909 158 R CB 2.096 32.365 30.300 -0.052 0.000 1.195 158 R HN 0.752 nan 8.270 nan 0.000 0.438 159 L N 1.554 122.640 121.223 -0.228 0.000 2.461 159 L HA 0.168 4.509 4.340 0.002 0.000 0.272 159 L C 0.311 176.944 176.870 -0.396 0.000 1.197 159 L CA -0.154 54.436 54.840 -0.418 0.000 0.836 159 L CB 0.872 42.535 42.059 -0.659 0.000 1.105 159 L HN 0.675 nan 8.230 nan 0.000 0.477 160 C N 4.448 123.505 119.300 -0.404 0.000 3.188 160 C HA 0.392 4.853 4.460 0.002 0.000 0.230 160 C C 0.002 174.864 174.990 -0.213 0.000 1.239 160 C CA -1.034 57.861 59.018 -0.204 0.000 1.494 160 C CB -1.454 26.270 27.740 -0.027 0.000 1.798 160 C HN 0.529 nan 8.230 nan 0.000 0.458 161 F N 4.253 124.153 119.950 -0.084 0.000 2.571 161 F HA 0.191 4.719 4.527 0.002 0.000 0.390 161 F C 1.318 177.052 175.800 -0.110 0.000 1.043 161 F CA 0.759 58.700 58.000 -0.099 0.000 1.164 161 F CB 0.543 39.508 39.000 -0.058 0.000 1.049 161 F HN 0.559 nan 8.300 nan 0.000 0.552 162 Q N 3.049 122.864 119.800 0.025 0.000 2.523 162 Q HA 0.473 4.814 4.340 0.002 0.000 0.251 162 Q C -1.109 174.852 176.000 -0.065 0.000 1.033 162 Q CA -0.641 55.124 55.803 -0.064 0.000 0.746 162 Q CB 1.240 29.887 28.738 -0.151 0.000 1.189 162 Q HN 0.372 nan 8.270 nan 0.000 0.508 163 V N 2.350 122.235 119.914 -0.048 0.000 2.614 163 V HA 0.260 4.381 4.120 0.002 0.000 0.291 163 V C 0.279 176.297 176.094 -0.127 0.000 1.049 163 V CA 0.204 62.453 62.300 -0.086 0.000 1.038 163 V CB 1.358 33.129 31.823 -0.088 0.000 0.980 163 V HN 0.743 nan 8.190 nan 0.000 0.481 164 T N 4.492 118.953 114.554 -0.155 0.000 2.864 164 T HA 0.572 4.924 4.350 0.002 0.000 0.299 164 T C -0.313 174.238 174.700 -0.248 0.000 1.011 164 T CA -0.351 61.647 62.100 -0.171 0.000 0.975 164 T CB 1.266 70.055 68.868 -0.132 0.000 0.962 164 T HN 0.709 nan 8.240 nan 0.000 0.448 165 V N 2.030 121.727 119.914 -0.361 0.000 3.204 165 V HA 0.755 4.876 4.120 0.002 0.000 0.316 165 V C -0.334 175.532 176.094 -0.380 0.000 1.160 165 V CA -1.564 60.327 62.300 -0.682 0.000 1.044 165 V CB 1.609 32.569 31.823 -1.437 0.000 1.136 165 V HN 0.673 nan 8.190 nan 0.000 0.455 166 R N 1.109 121.487 120.500 -0.203 0.000 2.457 166 R HA 0.487 4.828 4.340 0.002 0.000 0.284 166 R C -0.713 175.699 176.300 0.186 0.000 1.024 166 R CA -0.460 55.695 56.100 0.091 0.000 1.025 166 R CB 0.856 31.273 30.300 0.194 0.000 1.063 166 R HN 1.013 nan 8.270 nan 0.000 0.493 167 D N 2.015 122.472 120.400 0.096 0.000 2.451 167 D HA 0.133 4.775 4.640 0.002 0.000 0.259 167 D C -1.804 174.547 176.300 0.084 0.000 1.201 167 D CA -1.974 52.078 54.000 0.087 0.000 1.028 167 D CB 0.033 40.859 40.800 0.043 0.000 1.095 167 D HN 0.107 nan 8.370 nan 0.000 0.539 168 P HA -0.050 nan 4.420 nan 0.000 0.216 168 P C 0.949 178.267 177.300 0.029 0.000 1.150 168 P CA 2.273 65.395 63.100 0.037 0.000 0.837 168 P CB -0.091 31.625 31.700 0.026 0.000 0.786 169 A N -1.166 121.671 122.820 0.028 0.000 2.255 169 A HA 0.355 4.677 4.320 0.002 0.000 0.206 169 A C 1.787 179.385 177.584 0.024 0.000 1.193 169 A CA 0.933 52.982 52.037 0.020 0.000 0.794 169 A CB -1.465 17.544 19.000 0.015 0.000 0.794 169 A HN 0.271 nan 8.150 nan 0.000 0.481 170 G N -0.936 107.887 108.800 0.038 0.000 2.212 170 G HA2 -0.281 3.680 3.960 0.002 0.000 0.266 170 G HA3 -0.281 3.680 3.960 0.002 0.000 0.266 170 G C 0.485 175.407 174.900 0.037 0.000 0.978 170 G CA 0.357 45.483 45.100 0.044 0.000 0.632 170 G HN 0.593 nan 8.290 nan 0.000 0.537 171 R N 1.338 121.854 120.500 0.026 0.000 2.594 171 R HA 0.310 4.651 4.340 0.002 0.000 0.272 171 R C -2.209 174.096 176.300 0.009 0.000 1.074 171 R CA -1.262 54.846 56.100 0.013 0.000 1.105 171 R CB 0.361 30.666 30.300 0.007 0.000 1.008 171 R HN 0.187 nan 8.270 nan 0.000 0.472 172 P HA -0.031 nan 4.420 nan 0.000 0.264 172 P C -0.797 176.481 177.300 -0.036 0.000 1.193 172 P CA 0.023 63.105 63.100 -0.030 0.000 0.763 172 P CB 0.569 32.247 31.700 -0.037 0.000 0.810 173 L N 5.500 126.687 121.223 -0.060 0.000 2.342 173 L HA 0.408 4.750 4.340 0.002 0.000 0.276 173 L C -1.081 175.736 176.870 -0.088 0.000 0.997 173 L CA -1.024 53.783 54.840 -0.056 0.000 0.838 173 L CB 1.265 43.303 42.059 -0.036 0.000 1.224 173 L HN 0.110 nan 8.230 nan 0.000 0.416 174 L N 5.970 127.152 121.223 -0.070 0.000 2.315 174 L HA 0.415 4.757 4.340 0.002 0.000 0.283 174 L C -0.525 176.302 176.870 -0.072 0.000 1.089 174 L CA 0.221 55.013 54.840 -0.081 0.000 0.833 174 L CB 0.286 42.305 42.059 -0.067 0.000 1.170 174 L HN 0.615 nan 8.230 nan 0.000 0.442 175 L N 3.210 124.384 121.223 -0.083 0.000 2.476 175 L HA 0.227 4.568 4.340 0.002 0.000 0.255 175 L C 1.124 177.955 176.870 -0.065 0.000 1.218 175 L CA -0.354 54.453 54.840 -0.055 0.000 0.819 175 L CB 0.502 42.534 42.059 -0.044 0.000 1.119 175 L HN 0.650 nan 8.230 nan 0.000 0.485 176 T N 0.746 115.270 114.554 -0.050 0.000 2.802 176 T HA 0.188 4.539 4.350 0.002 0.000 0.305 176 T C -2.325 172.304 174.700 -0.119 0.000 1.053 176 T CA -0.889 61.159 62.100 -0.087 0.000 1.058 176 T CB 0.816 69.649 68.868 -0.057 0.000 0.988 176 T HN 0.311 nan 8.240 nan 0.000 0.539 177 P HA 0.434 nan 4.420 nan 0.000 0.279 177 P C -1.456 175.779 177.300 -0.109 0.000 1.239 177 P CA -0.474 62.468 63.100 -0.263 0.000 0.789 177 P CB 0.946 32.230 31.700 -0.693 0.000 0.933 178 V N 4.109 124.030 119.914 0.012 0.000 2.443 178 V HA 0.322 4.444 4.120 0.002 0.000 0.293 178 V C -0.257 175.944 176.094 0.178 0.000 1.021 178 V CA -0.601 61.762 62.300 0.105 0.000 0.848 178 V CB 1.228 33.126 31.823 0.125 0.000 0.998 178 V HN 0.318 nan 8.190 nan 0.000 0.424 179 L N 3.777 125.081 121.223 0.135 0.000 2.334 179 L HA 0.930 5.271 4.340 0.002 0.000 0.272 179 L C 0.471 177.383 176.870 0.071 0.000 1.020 179 L CA -0.217 54.670 54.840 0.077 0.000 0.812 179 L CB 1.486 43.539 42.059 -0.010 0.000 1.264 179 L HN 0.576 nan 8.230 nan 0.000 0.439 180 S N -0.937 114.783 115.700 0.033 0.000 2.686 180 S HA 0.564 5.036 4.470 0.002 0.000 0.270 180 S C -0.055 174.545 174.600 0.001 0.000 1.194 180 S CA -0.498 57.692 58.200 -0.016 0.000 0.990 180 S CB 0.234 63.420 63.200 -0.024 0.000 1.029 180 S HN 0.901 nan 8.310 nan 0.000 0.560 181 H N -1.613 117.461 119.070 0.008 0.000 2.546 181 H HA 0.599 5.156 4.556 0.002 0.000 0.365 181 H C -3.160 172.100 175.328 -0.114 0.000 1.220 181 H CA -2.620 53.414 56.048 -0.024 0.000 1.386 181 H CB -1.586 28.175 29.762 -0.003 0.000 1.510 181 H HN 0.263 nan 8.280 nan 0.000 0.591 182 P HA 0.054 nan 4.420 nan 0.000 0.265 182 P C -0.093 176.827 177.300 -0.632 0.000 1.187 182 P CA 0.428 63.298 63.100 -0.383 0.000 0.766 182 P CB 0.507 31.844 31.700 -0.605 0.000 0.820 183 I N 2.387 122.652 120.570 -0.509 0.000 2.707 183 I HA 0.442 4.613 4.170 0.002 0.000 0.309 183 I C -0.299 175.553 176.117 -0.442 0.000 1.001 183 I CA -0.619 60.486 61.300 -0.325 0.000 1.129 183 I CB 0.939 38.922 38.000 -0.029 0.000 1.308 183 I HN 0.160 nan 8.210 nan 0.000 0.466 184 F N 1.339 121.358 119.950 0.115 0.000 2.547 184 F HA 0.230 4.758 4.527 0.002 0.000 0.316 184 F C -0.072 175.605 175.800 -0.204 0.000 1.121 184 F CA -1.247 56.757 58.000 0.006 0.000 0.911 184 F CB 1.184 40.162 39.000 -0.036 0.000 1.179 184 F HN 0.296 nan 8.300 nan 0.000 0.443 185 D N 2.492 122.626 120.400 -0.443 0.000 2.346 185 D HA -0.018 4.624 4.640 0.002 0.000 0.260 185 D C 1.068 177.150 176.300 -0.364 0.000 1.252 185 D CA 0.638 54.054 54.000 -0.974 0.000 0.895 185 D CB 0.384 40.313 40.800 -1.453 0.000 1.097 185 D HN 0.577 nan 8.370 nan 0.000 0.489 186 N N 3.795 122.368 118.700 -0.212 0.000 2.104 186 N HA -0.200 4.541 4.740 0.002 0.000 0.190 186 N C 0.842 176.290 175.510 -0.104 0.000 1.024 186 N CA 0.479 53.468 53.050 -0.103 0.000 0.853 186 N CB 0.067 38.527 38.487 -0.046 0.000 1.008 186 N HN 0.392 nan 8.380 nan 0.000 0.424 187 R N 1.213 121.643 120.500 -0.117 0.000 4.874 187 R HA 0.142 4.484 4.340 0.002 0.000 0.173 187 R C -1.063 175.195 176.300 -0.070 0.000 2.034 187 R CA -0.036 56.025 56.100 -0.064 0.000 1.630 187 R CB -0.635 29.654 30.300 -0.019 0.000 1.372 187 R HN 0.148 nan 8.270 nan 0.000 0.843 188 A N 1.477 124.249 122.820 -0.081 0.000 2.527 188 A HA 0.510 4.832 4.320 0.002 0.000 0.293 188 A C -2.270 175.279 177.584 -0.058 0.000 1.117 188 A CA -1.510 50.485 52.037 -0.070 0.000 0.723 188 A CB 1.637 20.574 19.000 -0.105 0.000 1.313 188 A HN 0.180 nan 8.150 nan 0.000 0.411 189 P HA -0.215 nan 4.420 nan 0.000 0.212 189 P C 0.569 177.835 177.300 -0.056 0.000 1.174 189 P CA 2.427 65.501 63.100 -0.044 0.000 0.934 189 P CB 0.017 31.694 31.700 -0.038 0.000 0.791 190 N N -2.420 116.234 118.700 -0.077 0.000 2.422 190 N HA -0.043 4.698 4.740 0.002 0.000 0.181 190 N C 1.068 176.517 175.510 -0.102 0.000 1.080 190 N CA 1.091 54.087 53.050 -0.089 0.000 0.893 190 N CB -1.207 37.215 38.487 -0.109 0.000 0.973 190 N HN 0.271 nan 8.380 nan 0.000 0.456 191 T N -3.184 111.306 114.554 -0.107 0.000 3.107 191 T HA 0.445 4.797 4.350 0.002 0.000 0.249 191 T C 0.796 175.459 174.700 -0.063 0.000 1.096 191 T CA -0.395 61.646 62.100 -0.098 0.000 1.012 191 T CB -0.138 68.664 68.868 -0.110 0.000 0.977 191 T HN 0.208 nan 8.240 nan 0.000 0.527 192 A N 1.321 124.109 122.820 -0.054 0.000 2.332 192 A HA 0.581 4.903 4.320 0.002 0.000 0.258 192 A C 0.047 177.612 177.584 -0.032 0.000 1.087 192 A CA -0.635 51.380 52.037 -0.038 0.000 0.802 192 A CB 0.305 19.286 19.000 -0.033 0.000 1.042 192 A HN 0.377 nan 8.150 nan 0.000 0.489 193 E N -0.303 119.884 120.200 -0.022 0.000 2.349 193 E HA 0.454 4.805 4.350 0.002 0.000 0.265 193 E C -0.945 175.645 176.600 -0.017 0.000 1.064 193 E CA -0.242 56.147 56.400 -0.018 0.000 0.886 193 E CB 0.522 30.216 29.700 -0.010 0.000 1.036 193 E HN 0.374 nan 8.360 nan 0.000 0.413 194 L N 2.558 123.772 121.223 -0.016 0.000 2.276 194 L HA 0.380 4.721 4.340 0.002 0.000 0.286 194 L C -0.207 176.658 176.870 -0.009 0.000 1.061 194 L CA 0.255 55.086 54.840 -0.015 0.000 0.807 194 L CB 0.368 42.416 42.059 -0.018 0.000 1.177 194 L HN 0.362 nan 8.230 nan 0.000 0.429 195 K N 3.897 124.293 120.400 -0.007 0.000 2.525 195 K HA 0.546 4.868 4.320 0.002 0.000 0.254 195 K C -1.347 175.253 176.600 0.001 0.000 0.934 195 K CA -0.512 55.774 56.287 -0.002 0.000 0.802 195 K CB 1.540 34.041 32.500 0.000 0.000 1.295 195 K HN 0.468 nan 8.250 nan 0.000 0.433 196 I N 5.147 125.721 120.570 0.006 0.000 2.377 196 I HA 0.110 4.282 4.170 0.002 0.000 0.282 196 I C 0.866 176.995 176.117 0.021 0.000 1.091 196 I CA -0.734 60.575 61.300 0.014 0.000 1.207 196 I CB 0.558 38.566 38.000 0.014 0.000 1.429 196 I HN 0.756 nan 8.210 nan 0.000 0.491 197 C N 3.745 123.058 119.300 0.022 0.000 2.453 197 C HA 0.047 4.508 4.460 0.002 0.000 0.277 197 C C 1.438 176.446 174.990 0.030 0.000 1.262 197 C CA 0.497 59.529 59.018 0.023 0.000 1.718 197 C CB -0.804 26.950 27.740 0.022 0.000 2.031 197 C HN 0.621 nan 8.230 nan 0.000 0.480 198 R N -1.192 119.333 120.500 0.041 0.000 2.739 198 R HA 0.669 5.011 4.340 0.002 0.000 0.271 198 R C -2.028 174.312 176.300 0.066 0.000 1.010 198 R CA -0.297 55.831 56.100 0.047 0.000 0.897 198 R CB 2.292 32.619 30.300 0.044 0.000 1.236 198 R HN 0.049 nan 8.270 nan 0.000 0.466 199 V N 2.978 122.932 119.914 0.067 0.000 2.752 199 V HA 0.077 4.198 4.120 0.002 0.000 0.302 199 V C 0.734 176.869 176.094 0.069 0.000 1.133 199 V CA -0.829 61.523 62.300 0.087 0.000 0.919 199 V CB 1.970 33.855 31.823 0.103 0.000 1.026 199 V HN 0.943 nan 8.190 nan 0.000 0.429 200 N N 4.382 123.125 118.700 0.072 0.000 2.223 200 N HA -0.120 4.622 4.740 0.002 0.000 0.185 200 N C 0.483 176.012 175.510 0.031 0.000 1.016 200 N CA 0.713 53.780 53.050 0.029 0.000 0.863 200 N CB 0.405 38.893 38.487 0.002 0.000 0.983 200 N HN 0.822 nan 8.380 nan 0.000 0.429 201 R N -0.138 120.402 120.500 0.067 0.000 2.564 201 R HA 0.337 4.678 4.340 0.002 0.000 0.284 201 R C -0.926 175.474 176.300 0.166 0.000 1.031 201 R CA -0.764 55.385 56.100 0.081 0.000 0.904 201 R CB 0.515 30.861 30.300 0.077 0.000 1.199 201 R HN -0.009 nan 8.270 nan 0.000 0.443 202 N N 0.491 119.241 118.700 0.084 0.000 2.236 202 N HA -0.014 4.728 4.740 0.002 0.000 0.196 202 N C -0.467 174.818 175.510 -0.376 0.000 1.114 202 N CA -0.079 53.020 53.050 0.082 0.000 0.859 202 N CB 0.947 39.442 38.487 0.014 0.000 0.982 202 N HN 0.594 nan 8.380 nan 0.000 0.493 203 S N -1.936 113.544 115.700 -0.367 0.000 2.634 203 S HA 0.930 5.402 4.470 0.002 0.000 0.296 203 S C -0.101 174.298 174.600 -0.336 0.000 1.104 203 S CA -0.198 57.592 58.200 -0.684 0.000 0.920 203 S CB 2.074 65.061 63.200 -0.355 0.000 1.111 203 S HN 0.404 nan 8.310 nan 0.000 0.493 204 G N 0.319 108.938 108.800 -0.302 0.000 2.561 204 G HA2 0.553 4.514 3.960 0.002 0.000 0.310 204 G HA3 0.553 4.514 3.960 0.002 0.000 0.310 204 G C -1.302 173.637 174.900 0.064 0.000 1.292 204 G CA -0.243 44.897 45.100 0.066 0.000 0.811 204 G HN 1.032 nan 8.290 nan 0.000 0.482 205 S N -1.472 114.323 115.700 0.160 0.000 2.617 205 S HA 0.374 4.845 4.470 0.002 0.000 0.283 205 S C 1.734 176.536 174.600 0.336 0.000 1.189 205 S CA -0.033 58.273 58.200 0.177 0.000 1.036 205 S CB 0.623 63.898 63.200 0.124 0.000 1.014 205 S HN 1.418 nan 8.310 nan 0.000 0.522 206 C N 3.927 123.392 119.300 0.276 0.000 2.437 206 C HA 0.141 4.603 4.460 0.002 0.000 0.283 206 C C 1.996 177.087 174.990 0.168 0.000 1.424 206 C CA -0.046 59.124 59.018 0.255 0.000 1.782 206 C CB -1.858 25.973 27.740 0.151 0.000 1.833 206 C HN 0.798 nan 8.230 nan 0.000 0.532 207 L N 1.268 122.582 121.223 0.152 0.000 2.509 207 L HA 0.305 4.647 4.340 0.002 0.000 0.222 207 L C 1.756 178.709 176.870 0.139 0.000 1.123 207 L CA 0.769 55.674 54.840 0.108 0.000 0.856 207 L CB -1.513 40.593 42.059 0.079 0.000 0.985 207 L HN 0.671 nan 8.230 nan 0.000 0.456 208 G N 0.318 109.247 108.800 0.215 0.000 2.645 208 G HA2 -0.063 3.898 3.960 0.002 0.000 0.239 208 G HA3 -0.063 3.898 3.960 0.002 0.000 0.239 208 G C 0.705 175.680 174.900 0.125 0.000 1.331 208 G CA -0.142 45.083 45.100 0.207 0.000 0.890 208 G HN 0.636 nan 8.290 nan 0.000 0.572 209 G N -1.867 106.989 108.800 0.093 0.000 2.258 209 G HA2 -0.201 3.760 3.960 0.002 0.000 0.233 209 G HA3 -0.201 3.760 3.960 0.002 0.000 0.233 209 G C 0.232 175.167 174.900 0.057 0.000 1.006 209 G CA 1.049 46.191 45.100 0.069 0.000 0.620 209 G HN 1.576 nan 8.290 nan 0.000 0.511 210 D N 1.828 122.268 120.400 0.067 0.000 2.487 210 D HA 0.241 4.882 4.640 0.002 0.000 0.243 210 D C 0.574 176.873 176.300 -0.002 0.000 1.154 210 D CA 0.567 54.597 54.000 0.050 0.000 0.876 210 D CB 1.042 41.895 40.800 0.089 0.000 1.161 210 D HN 0.633 nan 8.370 nan 0.000 0.478 211 E N 2.287 122.482 120.200 -0.008 0.000 2.313 211 E HA 0.322 4.674 4.350 0.002 0.000 0.276 211 E C -0.600 175.932 176.600 -0.113 0.000 1.031 211 E CA -0.415 55.948 56.400 -0.063 0.000 0.857 211 E CB 0.747 30.460 29.700 0.022 0.000 1.040 211 E HN 0.376 nan 8.360 nan 0.000 0.408 212 I N 4.147 124.489 120.570 -0.380 0.000 2.545 212 I HA 0.263 4.434 4.170 0.002 0.000 0.292 212 I C -1.056 174.844 176.117 -0.362 0.000 1.040 212 I CA -0.882 60.180 61.300 -0.396 0.000 1.068 212 I CB 1.364 38.928 38.000 -0.725 0.000 1.251 212 I HN 0.518 nan 8.210 nan 0.000 0.424 213 F N 6.371 126.176 119.950 -0.241 0.000 2.361 213 F HA 0.468 4.996 4.527 0.002 0.000 0.364 213 F C -0.154 175.602 175.800 -0.073 0.000 1.117 213 F CA -0.464 57.454 58.000 -0.136 0.000 1.071 213 F CB 1.319 40.273 39.000 -0.078 0.000 1.188 213 F HN 0.193 nan 8.300 nan 0.000 0.464 214 L N 5.780 127.038 121.223 0.057 0.000 2.341 214 L HA 0.637 4.978 4.340 0.002 0.000 0.278 214 L C -1.617 175.298 176.870 0.075 0.000 1.005 214 L CA -0.615 54.288 54.840 0.104 0.000 0.818 214 L CB 1.307 43.482 42.059 0.194 0.000 1.259 214 L HN 0.449 nan 8.230 nan 0.000 0.418 215 L N 5.742 127.012 121.223 0.078 0.000 2.282 215 L HA 0.556 4.898 4.340 0.002 0.000 0.288 215 L C -0.066 176.826 176.870 0.036 0.000 1.033 215 L CA -0.650 54.226 54.840 0.061 0.000 0.807 215 L CB 1.335 43.436 42.059 0.070 0.000 1.209 215 L HN 0.829 nan 8.230 nan 0.000 0.423 216 C N -0.619 118.691 119.300 0.018 0.000 3.308 216 C HA 0.683 5.144 4.460 0.002 0.000 0.360 216 C C -0.466 174.523 174.990 -0.001 0.000 1.695 216 C CA -0.923 58.099 59.018 0.006 0.000 1.366 216 C CB 1.755 29.491 27.740 -0.006 0.000 2.121 216 C HN 0.628 nan 8.230 nan 0.000 0.442 217 D N 0.292 120.688 120.400 -0.006 0.000 2.294 217 D HA 0.320 4.961 4.640 0.002 0.000 0.250 217 D C -0.485 175.804 176.300 -0.017 0.000 1.058 217 D CA -0.316 53.678 54.000 -0.010 0.000 0.950 217 D CB 0.699 41.494 40.800 -0.008 0.000 1.158 217 D HN 0.662 nan 8.370 nan 0.000 0.453 218 K N 0.973 121.361 120.400 -0.020 0.000 2.364 218 K HA 0.020 4.341 4.320 0.002 0.000 0.265 218 K C -0.083 176.502 176.600 -0.024 0.000 1.189 218 K CA 0.049 56.320 56.287 -0.026 0.000 1.224 218 K CB -0.438 32.047 32.500 -0.025 0.000 0.813 218 K HN 0.303 nan 8.250 nan 0.000 0.490 219 V N 0.999 120.899 119.914 -0.024 0.000 3.302 219 V HA 0.447 4.569 4.120 0.002 0.000 0.304 219 V C -0.635 175.451 176.094 -0.013 0.000 1.209 219 V CA -0.833 61.456 62.300 -0.018 0.000 1.032 219 V CB 1.597 33.413 31.823 -0.013 0.000 1.219 219 V HN 0.681 nan 8.190 nan 0.000 0.469 220 Q N 0.250 120.048 119.800 -0.002 0.000 2.327 220 Q HA 0.356 4.697 4.340 0.002 0.000 0.270 220 Q C 0.484 176.501 176.000 0.028 0.000 1.022 220 Q CA -0.578 55.226 55.803 0.003 0.000 0.773 220 Q CB 2.190 30.924 28.738 -0.007 0.000 1.251 220 Q HN 0.871 nan 8.270 nan 0.000 0.457 221 K N 2.242 122.665 120.400 0.038 0.000 2.281 221 K HA -0.197 4.125 4.320 0.002 0.000 0.203 221 K C 0.959 177.602 176.600 0.071 0.000 1.046 221 K CA 1.605 57.941 56.287 0.082 0.000 0.938 221 K CB 0.268 32.815 32.500 0.079 0.000 0.737 221 K HN 0.558 nan 8.250 nan 0.000 0.458 222 E N 1.147 121.366 120.200 0.032 0.000 2.285 222 E HA -0.115 4.236 4.350 0.002 0.000 0.194 222 E C -0.241 176.361 176.600 0.003 0.000 0.997 222 E CA 0.773 57.180 56.400 0.011 0.000 0.845 222 E CB -0.050 29.649 29.700 -0.001 0.000 0.782 222 E HN 0.301 nan 8.360 nan 0.000 0.491 223 D N 0.121 120.528 120.400 0.011 0.000 2.429 223 D HA 0.438 5.079 4.640 0.002 0.000 0.255 223 D C -1.658 174.654 176.300 0.019 0.000 1.257 223 D CA -0.523 53.476 54.000 -0.001 0.000 0.890 223 D CB 0.195 40.982 40.800 -0.022 0.000 1.267 223 D HN 0.072 nan 8.370 nan 0.000 0.521 224 I N 0.927 121.530 120.570 0.055 0.000 2.842 224 I HA 0.424 4.595 4.170 0.002 0.000 0.296 224 I C -1.818 174.407 176.117 0.179 0.000 1.538 224 I CA -0.199 61.158 61.300 0.094 0.000 0.994 224 I CB 1.903 39.968 38.000 0.109 0.000 1.372 224 I HN 0.175 nan 8.210 nan 0.000 0.478 225 E N 4.186 124.480 120.200 0.156 0.000 2.392 225 E HA 0.591 4.942 4.350 0.002 0.000 0.279 225 E C -1.721 174.962 176.600 0.137 0.000 0.964 225 E CA -0.883 55.636 56.400 0.198 0.000 0.777 225 E CB 2.718 32.465 29.700 0.079 0.000 1.249 225 E HN 0.276 nan 8.360 nan 0.000 0.449 226 V N 2.825 122.817 119.914 0.131 0.000 2.277 226 V HA 0.162 4.283 4.120 0.002 0.000 0.269 226 V C -1.066 175.101 176.094 0.122 0.000 1.036 226 V CA -0.590 61.664 62.300 -0.077 0.000 0.821 226 V CB -0.029 31.440 31.823 -0.590 0.000 1.052 226 V HN 0.538 nan 8.190 nan 0.000 0.462 227 Y N 5.944 126.224 120.300 -0.033 0.000 2.383 227 Y HA 0.609 5.160 4.550 0.002 0.000 0.344 227 Y C -0.646 175.266 175.900 0.020 0.000 0.986 227 Y CA -1.112 57.004 58.100 0.027 0.000 1.175 227 Y CB 0.649 39.092 38.460 -0.028 0.000 1.152 227 Y HN 0.487 nan 8.280 nan 0.000 0.511 228 F N 3.805 123.497 119.950 -0.429 0.000 2.421 228 F HA 0.581 5.109 4.527 0.002 0.000 0.337 228 F C 0.218 175.749 175.800 -0.449 0.000 1.105 228 F CA -0.518 57.356 58.000 -0.210 0.000 1.049 228 F CB 1.745 40.850 39.000 0.173 0.000 1.139 228 F HN 0.492 nan 8.300 nan 0.000 0.479 229 T N -0.358 114.250 114.554 0.089 0.000 2.894 229 T HA 0.901 5.253 4.350 0.002 0.000 0.309 229 T C -0.478 174.477 174.700 0.425 0.000 1.208 229 T CA -0.942 61.233 62.100 0.126 0.000 1.016 229 T CB 1.809 70.632 68.868 -0.075 0.000 1.192 229 T HN 0.890 nan 8.240 nan 0.000 0.491 230 G N 0.473 109.546 108.800 0.455 0.000 2.721 230 G HA2 0.760 4.721 3.960 0.002 0.000 0.296 230 G HA3 0.760 4.721 3.960 0.002 0.000 0.296 230 G C -3.020 172.050 174.900 0.284 0.000 1.383 230 G CA -1.384 43.949 45.100 0.388 0.000 0.788 230 G HN 0.701 nan 8.290 nan 0.000 0.500 231 P HA 0.273 nan 4.420 nan 0.000 0.268 231 P C 0.799 178.197 177.300 0.162 0.000 1.485 231 P CA 1.088 64.284 63.100 0.159 0.000 1.102 231 P CB 0.355 32.127 31.700 0.121 0.000 1.501 232 G N 1.820 110.713 108.800 0.156 0.000 2.195 232 G HA2 -0.218 3.743 3.960 0.002 0.000 0.224 232 G HA3 -0.218 3.743 3.960 0.002 0.000 0.224 232 G C -0.468 174.538 174.900 0.175 0.000 0.990 232 G CA -0.445 44.734 45.100 0.131 0.000 0.639 232 G HN 0.507 nan 8.290 nan 0.000 0.514 233 W N 1.182 122.502 121.300 0.033 0.000 2.578 233 W HA 0.765 5.427 4.660 0.003 0.000 0.353 233 W C -0.121 176.408 176.519 0.016 0.000 1.088 233 W CA -0.605 56.752 57.345 0.020 0.000 1.235 233 W CB 1.266 30.766 29.460 0.066 0.000 1.362 233 W HN 0.220 nan 8.180 nan 0.000 0.592 234 E N 2.666 122.193 120.200 -1.123 0.000 2.388 234 E HA 0.560 4.911 4.350 0.002 0.000 0.289 234 E C -1.923 173.936 176.600 -1.235 0.000 0.944 234 E CA -0.619 55.188 56.400 -0.988 0.000 0.792 234 E CB 1.233 30.699 29.700 -0.390 0.000 1.239 234 E HN 0.646 nan 8.360 nan 0.000 0.412 235 A N 3.852 126.027 122.820 -1.075 0.000 2.577 235 A HA 0.647 4.968 4.320 0.002 0.000 0.297 235 A C -1.373 176.067 177.584 -0.240 0.000 1.060 235 A CA -0.724 50.951 52.037 -0.604 0.000 0.697 235 A CB 1.550 20.204 19.000 -0.577 0.000 1.281 235 A HN 0.583 nan 8.150 nan 0.000 0.402 236 R N 0.286 120.727 120.500 -0.098 0.000 2.536 236 R HA 0.590 4.931 4.340 0.002 0.000 0.279 236 R C 0.706 176.977 176.300 -0.049 0.000 1.001 236 R CA 0.336 56.449 56.100 0.021 0.000 1.027 236 R CB 1.691 32.004 30.300 0.021 0.000 1.096 236 R HN 0.973 nan 8.270 nan 0.000 0.502 237 G N 0.106 108.897 108.800 -0.015 0.000 2.448 237 G HA2 0.227 4.188 3.960 0.002 0.000 0.285 237 G HA3 0.227 4.188 3.960 0.002 0.000 0.285 237 G C -0.814 174.147 174.900 0.101 0.000 1.176 237 G CA -0.468 44.597 45.100 -0.059 0.000 0.852 237 G HN 0.491 nan 8.290 nan 0.000 0.530 238 S N 0.547 116.365 115.700 0.198 0.000 2.422 238 S HA 0.654 5.125 4.470 0.002 0.000 0.298 238 S C -0.582 174.213 174.600 0.326 0.000 1.118 238 S CA -0.453 57.836 58.200 0.148 0.000 1.083 238 S CB 0.125 63.378 63.200 0.087 0.000 0.971 238 S HN 0.634 nan 8.310 nan 0.000 0.478 239 F N -0.039 119.964 119.950 0.089 0.000 3.129 239 F HA 0.886 5.415 4.527 0.002 0.000 0.326 239 F C -0.423 175.402 175.800 0.041 0.000 1.202 239 F CA -1.100 56.953 58.000 0.090 0.000 0.929 239 F CB 0.719 39.810 39.000 0.151 0.000 1.473 239 F HN 0.483 nan 8.300 nan 0.000 0.512 240 S N -1.078 114.774 115.700 0.254 0.000 2.705 240 S HA 0.326 4.798 4.470 0.002 0.000 0.280 240 S C -0.232 174.497 174.600 0.215 0.000 1.174 240 S CA -0.671 57.555 58.200 0.043 0.000 0.823 240 S CB 1.667 64.886 63.200 0.032 0.000 1.162 240 S HN 0.786 nan 8.310 nan 0.000 0.487 241 Q N -0.046 119.813 119.800 0.100 0.000 2.226 241 Q HA -0.040 4.301 4.340 0.002 0.000 0.204 241 Q C 2.218 178.289 176.000 0.118 0.000 0.975 241 Q CA 1.401 57.277 55.803 0.122 0.000 0.866 241 Q CB -0.486 28.287 28.738 0.058 0.000 0.915 241 Q HN 0.819 nan 8.270 nan 0.000 0.440 242 A N 1.302 124.182 122.820 0.100 0.000 2.015 242 A HA -0.148 4.173 4.320 0.002 0.000 0.219 242 A C 1.237 178.877 177.584 0.092 0.000 1.163 242 A CA 1.291 53.377 52.037 0.081 0.000 0.646 242 A CB -0.027 19.009 19.000 0.061 0.000 0.806 242 A HN 0.186 nan 8.150 nan 0.000 0.448 243 D N -0.505 119.975 120.400 0.133 0.000 2.340 243 D HA 0.118 4.760 4.640 0.002 0.000 0.220 243 D C -0.085 176.238 176.300 0.038 0.000 1.039 243 D CA 0.327 54.379 54.000 0.087 0.000 0.866 243 D CB 0.271 41.150 40.800 0.133 0.000 0.913 243 D HN 0.141 nan 8.370 nan 0.000 0.523 244 V N 2.101 122.063 119.914 0.081 0.000 2.218 244 V HA 0.017 4.138 4.120 0.002 0.000 0.261 244 V C -0.057 176.066 176.094 0.048 0.000 1.142 244 V CA -0.719 61.600 62.300 0.031 0.000 0.965 244 V CB -0.193 31.671 31.823 0.068 0.000 1.190 244 V HN 0.108 nan 8.190 nan 0.000 0.478 245 H N 6.334 125.382 119.070 -0.036 0.000 3.026 245 H HA 0.186 4.744 4.556 0.002 0.000 0.289 245 H C 1.125 176.449 175.328 -0.006 0.000 1.022 245 H CA 0.039 56.078 56.048 -0.015 0.000 1.477 245 H CB 0.121 29.875 29.762 -0.013 0.000 1.510 245 H HN 0.482 nan 8.280 nan 0.000 0.535 246 R N 4.267 124.489 120.500 -0.464 0.000 3.610 246 R HA -0.321 4.020 4.340 0.002 0.000 0.274 246 R C 0.436 176.623 176.300 -0.188 0.000 1.123 246 R CA 1.217 57.091 56.100 -0.375 0.000 0.747 246 R CB -2.246 27.706 30.300 -0.579 0.000 1.149 246 R HN 1.057 nan 8.270 nan 0.000 0.471 247 Q N -3.216 116.517 119.800 -0.111 0.000 2.224 247 Q HA -0.260 4.082 4.340 0.002 0.000 0.189 247 Q C 0.872 176.837 176.000 -0.058 0.000 0.639 247 Q CA 1.821 57.587 55.803 -0.062 0.000 1.436 247 Q CB -1.653 27.054 28.738 -0.052 0.000 1.626 247 Q HN 0.553 nan 8.270 nan 0.000 0.768 248 V N -4.322 115.547 119.914 -0.075 0.000 3.159 248 V HA 0.823 4.945 4.120 0.002 0.000 0.333 248 V C -0.042 176.046 176.094 -0.010 0.000 1.424 248 V CA 0.451 62.726 62.300 -0.041 0.000 1.125 248 V CB 1.046 32.846 31.823 -0.038 0.000 1.075 248 V HN 0.437 nan 8.190 nan 0.000 0.482 249 A N 0.639 123.453 122.820 -0.011 0.000 2.555 249 A HA 0.854 5.175 4.320 0.002 0.000 0.297 249 A C -1.301 176.257 177.584 -0.044 0.000 1.060 249 A CA -0.434 51.616 52.037 0.020 0.000 0.710 249 A CB 1.506 20.581 19.000 0.126 0.000 1.282 249 A HN 0.372 nan 8.150 nan 0.000 0.399 250 I N 1.919 122.423 120.570 -0.110 0.000 2.533 250 I HA 0.492 4.663 4.170 0.002 0.000 0.290 250 I C -0.926 175.028 176.117 -0.272 0.000 1.056 250 I CA -1.075 60.084 61.300 -0.234 0.000 1.057 250 I CB 2.323 40.105 38.000 -0.362 0.000 1.240 250 I HN 0.343 nan 8.210 nan 0.000 0.423 251 V N 6.786 126.489 119.914 -0.353 0.000 2.378 251 V HA 0.513 4.635 4.120 0.002 0.000 0.288 251 V C -0.480 175.498 176.094 -0.194 0.000 1.016 251 V CA -0.504 61.479 62.300 -0.529 0.000 0.840 251 V CB 0.841 32.185 31.823 -0.798 0.000 0.994 251 V HN 0.614 nan 8.190 nan 0.000 0.431 252 F N 2.860 122.715 119.950 -0.158 0.000 2.706 252 F HA 0.869 5.398 4.527 0.003 0.000 0.328 252 F C -0.530 175.298 175.800 0.047 0.000 1.123 252 F CA -1.633 56.390 58.000 0.038 0.000 0.978 252 F CB 1.705 40.787 39.000 0.137 0.000 1.404 252 F HN 0.199 nan 8.300 nan 0.000 0.497 253 R N 0.833 121.536 120.500 0.338 0.000 2.534 253 R HA 0.439 4.780 4.340 0.002 0.000 0.301 253 R C -0.901 175.554 176.300 0.257 0.000 0.961 253 R CA -0.794 55.393 56.100 0.145 0.000 0.871 253 R CB 1.938 32.295 30.300 0.095 0.000 1.170 253 R HN 0.920 nan 8.270 nan 0.000 0.446 254 T N 1.054 115.669 114.554 0.102 0.000 2.937 254 T HA 0.122 4.474 4.350 0.002 0.000 0.316 254 T C -1.792 172.859 174.700 -0.082 0.000 1.079 254 T CA -0.959 61.078 62.100 -0.106 0.000 1.131 254 T CB 0.466 69.240 68.868 -0.156 0.000 1.000 254 T HN 0.342 nan 8.240 nan 0.000 0.549 255 P HA 0.418 nan 4.420 nan 0.000 0.282 255 P C -2.857 174.553 177.300 0.183 0.000 1.259 255 P CA -2.248 60.849 63.100 -0.005 0.000 0.826 255 P CB 0.152 31.815 31.700 -0.063 0.000 1.064 256 P HA 0.102 nan 4.420 nan 0.000 0.272 256 P C -0.343 177.005 177.300 0.080 0.000 1.223 256 P CA 0.161 63.347 63.100 0.144 0.000 0.784 256 P CB 0.077 31.833 31.700 0.095 0.000 0.923 257 Y N 2.082 122.129 120.300 -0.423 0.000 2.289 257 Y HA 0.394 4.945 4.550 0.002 0.000 0.332 257 Y C 1.635 177.203 175.900 -0.554 0.000 1.324 257 Y CA -0.633 56.868 58.100 -0.998 0.000 1.478 257 Y CB 0.196 37.915 38.460 -1.234 0.000 1.378 257 Y HN 0.513 nan 8.280 nan 0.000 0.558 258 A N 1.321 123.052 122.820 -1.815 0.000 1.834 258 A HA -0.166 4.155 4.320 0.002 0.000 0.216 258 A C 0.530 177.682 177.584 -0.721 0.000 1.203 258 A CA 1.841 53.247 52.037 -1.052 0.000 0.621 258 A CB -0.999 17.287 19.000 -1.190 0.000 0.841 258 A HN 0.719 nan 8.150 nan 0.000 0.446 259 D N -0.502 119.351 120.400 -0.912 0.000 2.339 259 D HA 0.258 4.899 4.640 0.002 0.000 0.241 259 D C -1.505 174.677 176.300 -0.196 0.000 1.183 259 D CA -2.173 51.608 54.000 -0.366 0.000 0.859 259 D CB 1.230 41.896 40.800 -0.223 0.000 1.067 259 D HN 0.106 nan 8.370 nan 0.000 0.484 260 P HA -0.056 nan 4.420 nan 0.000 0.219 260 P C 0.321 177.622 177.300 0.001 0.000 1.154 260 P CA 0.372 63.450 63.100 -0.037 0.000 0.826 260 P CB 0.107 31.788 31.700 -0.032 0.000 0.795 261 S N 0.251 115.945 115.700 -0.009 0.000 3.149 261 S HA 0.260 4.731 4.470 0.002 0.000 0.228 261 S C 0.597 175.204 174.600 0.012 0.000 1.393 261 S CA -0.656 57.546 58.200 0.004 0.000 1.224 261 S CB -1.477 61.721 63.200 -0.003 0.000 1.112 261 S HN -0.026 nan 8.310 nan 0.000 0.502 262 L N 1.243 122.485 121.223 0.031 0.000 2.492 262 L HA 0.063 4.404 4.340 0.002 0.000 0.280 262 L C 1.344 178.229 176.870 0.026 0.000 1.240 262 L CA 0.427 55.292 54.840 0.042 0.000 0.831 262 L CB 0.310 42.412 42.059 0.072 0.000 1.100 262 L HN 0.543 nan 8.230 nan 0.000 0.505 263 Q N 1.404 121.216 119.800 0.021 0.000 2.103 263 Q HA 0.439 4.781 4.340 0.002 0.000 0.219 263 Q C -0.735 175.270 176.000 0.008 0.000 0.784 263 Q CA -0.162 55.648 55.803 0.012 0.000 1.014 263 Q CB 1.635 30.378 28.738 0.008 0.000 1.183 263 Q HN 0.710 nan 8.270 nan 0.000 0.469 264 A N 0.934 123.760 122.820 0.010 0.000 2.597 264 A HA 0.592 4.913 4.320 0.002 0.000 0.292 264 A C -2.965 174.616 177.584 -0.005 0.000 1.057 264 A CA -1.159 50.879 52.037 0.000 0.000 0.674 264 A CB 0.754 19.754 19.000 0.001 0.000 1.278 264 A HN -0.153 nan 8.150 nan 0.000 0.416 265 P HA 0.359 nan 4.420 nan 0.000 0.270 265 P C -0.842 176.425 177.300 -0.055 0.000 1.227 265 P CA -0.055 63.016 63.100 -0.050 0.000 0.788 265 P CB 0.544 32.207 31.700 -0.063 0.000 0.926 266 V N 2.373 122.225 119.914 -0.104 0.000 2.577 266 V HA 0.227 4.348 4.120 0.002 0.000 0.294 266 V C -0.033 175.980 176.094 -0.134 0.000 1.052 266 V CA -0.573 61.646 62.300 -0.136 0.000 0.891 266 V CB 1.526 33.169 31.823 -0.300 0.000 1.017 266 V HN 0.451 nan 8.190 nan 0.000 0.436 267 R N 2.819 123.280 120.500 -0.064 0.000 2.491 267 R HA 0.641 4.982 4.340 0.002 0.000 0.283 267 R C -0.101 176.217 176.300 0.031 0.000 1.072 267 R CA -0.114 55.969 56.100 -0.028 0.000 1.048 267 R CB 1.400 31.695 30.300 -0.008 0.000 0.983 267 R HN 0.648 nan 8.270 nan 0.000 0.450 268 V N -1.310 118.675 119.914 0.118 0.000 3.105 268 V HA 0.765 4.886 4.120 0.002 0.000 0.311 268 V C -0.619 175.604 176.094 0.216 0.000 1.287 268 V CA -0.933 61.503 62.300 0.226 0.000 1.066 268 V CB 2.165 34.227 31.823 0.399 0.000 1.105 268 V HN 0.810 nan 8.190 nan 0.000 0.462 269 S N 1.403 117.227 115.700 0.207 0.000 2.526 269 S HA 0.752 5.223 4.470 0.002 0.000 0.293 269 S C -0.739 173.841 174.600 -0.035 0.000 1.092 269 S CA -0.622 57.635 58.200 0.095 0.000 0.980 269 S CB 1.693 64.937 63.200 0.073 0.000 1.048 269 S HN 1.207 nan 8.310 nan 0.000 0.483 270 M N 3.554 123.047 119.600 -0.178 0.000 2.436 270 M HA 0.496 4.977 4.480 0.002 0.000 0.331 270 M C -1.253 174.890 176.300 -0.261 0.000 1.135 270 M CA -0.247 54.732 55.300 -0.536 0.000 0.987 270 M CB 1.574 33.766 32.600 -0.680 0.000 1.687 270 M HN 1.025 nan 8.290 nan 0.000 0.445 271 Q N 3.950 123.611 119.800 -0.231 0.000 2.527 271 Q HA 0.435 4.776 4.340 0.002 0.000 0.280 271 Q C -2.138 173.842 176.000 -0.034 0.000 0.977 271 Q CA -0.999 54.760 55.803 -0.074 0.000 0.837 271 Q CB 1.719 30.463 28.738 0.011 0.000 1.454 271 Q HN 0.738 nan 8.270 nan 0.000 0.387 272 L N 1.733 122.942 121.223 -0.024 0.000 2.367 272 L HA 0.513 4.854 4.340 0.002 0.000 0.275 272 L C 0.121 176.992 176.870 0.000 0.000 1.129 272 L CA -0.168 54.664 54.840 -0.015 0.000 0.839 272 L CB 0.805 42.851 42.059 -0.022 0.000 1.133 272 L HN 0.599 nan 8.230 nan 0.000 0.453 273 R N 3.170 123.672 120.500 0.003 0.000 2.561 273 R HA 0.439 4.780 4.340 0.002 0.000 0.297 273 R C -0.881 175.390 176.300 -0.048 0.000 0.969 273 R CA -0.852 55.215 56.100 -0.055 0.000 0.879 273 R CB 1.493 31.711 30.300 -0.138 0.000 1.178 273 R HN 0.535 nan 8.270 nan 0.000 0.445 274 R N 5.744 126.203 120.500 -0.068 0.000 2.215 274 R HA 0.297 4.639 4.340 0.002 0.000 0.336 274 R C -2.061 174.193 176.300 -0.077 0.000 0.996 274 R CA -1.900 54.166 56.100 -0.056 0.000 0.847 274 R CB 1.212 31.480 30.300 -0.054 0.000 1.127 274 R HN 0.422 nan 8.270 nan 0.000 0.465 275 P HA -0.298 nan 4.420 nan 0.000 0.214 275 P C 1.157 178.411 177.300 -0.076 0.000 1.172 275 P CA 2.259 65.313 63.100 -0.077 0.000 0.925 275 P CB 0.139 31.802 31.700 -0.061 0.000 0.793 276 S N -0.995 114.664 115.700 -0.068 0.000 2.381 276 S HA -0.260 4.212 4.470 0.002 0.000 0.230 276 S C 1.420 175.974 174.600 -0.077 0.000 1.052 276 S CA 2.337 60.494 58.200 -0.071 0.000 1.068 276 S CB -1.480 61.675 63.200 -0.074 0.000 0.918 276 S HN 0.124 nan 8.310 nan 0.000 0.448 277 D N -0.288 120.064 120.400 -0.081 0.000 2.417 277 D HA 0.294 4.935 4.640 0.002 0.000 0.207 277 D C 0.959 177.211 176.300 -0.080 0.000 1.075 277 D CA 0.055 54.007 54.000 -0.079 0.000 0.851 277 D CB 0.019 40.770 40.800 -0.081 0.000 0.976 277 D HN 0.194 nan 8.370 nan 0.000 0.505 278 R N 0.350 120.792 120.500 -0.097 0.000 3.989 278 R HA -0.202 4.140 4.340 0.002 0.000 0.377 278 R C -0.192 176.036 176.300 -0.121 0.000 1.158 278 R CA 0.549 56.575 56.100 -0.125 0.000 1.035 278 R CB -1.623 28.613 30.300 -0.106 0.000 1.557 278 R HN 0.309 nan 8.270 nan 0.000 0.551 279 E N 1.050 121.194 120.200 -0.094 0.000 2.373 279 E HA 0.360 4.711 4.350 0.002 0.000 0.267 279 E C -0.043 176.513 176.600 -0.074 0.000 1.032 279 E CA 0.077 56.434 56.400 -0.072 0.000 0.889 279 E CB 0.546 30.211 29.700 -0.058 0.000 0.984 279 E HN 0.288 nan 8.360 nan 0.000 0.425 280 L N 2.266 123.458 121.223 -0.052 0.000 2.256 280 L HA 0.565 4.906 4.340 0.002 0.000 0.261 280 L C -0.033 176.828 176.870 -0.014 0.000 1.022 280 L CA -1.198 53.622 54.840 -0.034 0.000 0.828 280 L CB 1.933 43.981 42.059 -0.018 0.000 1.374 280 L HN 0.695 nan 8.230 nan 0.000 0.436 281 S N -1.366 114.332 115.700 -0.003 0.000 2.664 281 S HA 0.433 4.904 4.470 0.002 0.000 0.304 281 S C -0.408 174.197 174.600 0.007 0.000 1.099 281 S CA -0.900 57.300 58.200 -0.001 0.000 1.003 281 S CB 1.850 65.047 63.200 -0.005 0.000 1.092 281 S HN 0.469 nan 8.310 nan 0.000 0.525 282 E N 2.543 122.748 120.200 0.007 0.000 2.481 282 E HA 0.142 4.494 4.350 0.002 0.000 0.263 282 E C -2.115 174.492 176.600 0.012 0.000 0.992 282 E CA -1.130 55.278 56.400 0.012 0.000 0.938 282 E CB 0.245 29.952 29.700 0.011 0.000 0.933 282 E HN 0.482 nan 8.360 nan 0.000 0.453 283 P HA 0.053 nan 4.420 nan 0.000 0.276 283 P C -0.486 176.821 177.300 0.012 0.000 1.243 283 P CA 0.022 63.131 63.100 0.016 0.000 0.768 283 P CB 0.478 32.197 31.700 0.033 0.000 0.856 284 M N 2.831 122.430 119.600 -0.001 0.000 2.129 284 M HA 0.218 4.700 4.480 0.002 0.000 0.348 284 M C 0.329 176.648 176.300 0.032 0.000 1.116 284 M CA -0.561 54.747 55.300 0.014 0.000 1.022 284 M CB 0.870 33.478 32.600 0.013 0.000 1.599 284 M HN 0.303 nan 8.290 nan 0.000 0.449 285 E N 4.084 124.308 120.200 0.041 0.000 2.366 285 E HA 0.068 4.419 4.350 0.002 0.000 0.266 285 E C -1.887 174.767 176.600 0.091 0.000 1.015 285 E CA 0.013 56.444 56.400 0.053 0.000 0.906 285 E CB 0.620 30.332 29.700 0.019 0.000 0.979 285 E HN 0.612 nan 8.360 nan 0.000 0.443 286 F N 3.631 123.551 119.950 -0.051 0.000 2.495 286 F HA 0.239 4.768 4.527 0.002 0.000 0.327 286 F C -0.627 175.123 175.800 -0.082 0.000 1.103 286 F CA -0.697 57.258 58.000 -0.074 0.000 0.949 286 F CB 1.822 40.773 39.000 -0.082 0.000 1.142 286 F HN 0.425 nan 8.300 nan 0.000 0.457 287 Q N 5.811 125.129 119.800 -0.804 0.000 2.508 287 Q HA 0.270 4.611 4.340 0.002 0.000 0.247 287 Q C -1.493 174.141 176.000 -0.609 0.000 1.047 287 Q CA -0.665 54.835 55.803 -0.505 0.000 0.783 287 Q CB 0.486 29.027 28.738 -0.328 0.000 1.172 287 Q HN 0.724 nan 8.270 nan 0.000 0.515 288 Y N 2.230 122.289 120.300 -0.402 0.000 2.683 288 Y HA 0.057 4.609 4.550 0.002 0.000 0.340 288 Y C 0.176 175.936 175.900 -0.232 0.000 1.245 288 Y CA 0.801 58.744 58.100 -0.263 0.000 1.485 288 Y CB 0.458 38.693 38.460 -0.375 0.000 1.328 288 Y HN 0.488 nan 8.280 nan 0.000 0.603 289 L N 4.388 125.627 121.223 0.027 0.000 2.303 289 L HA 0.547 4.889 4.340 0.002 0.000 0.256 289 L C -2.518 174.378 176.870 0.043 0.000 1.034 289 L CA -2.565 52.273 54.840 -0.004 0.000 0.832 289 L CB 2.197 44.229 42.059 -0.045 0.000 1.403 289 L HN 0.360 nan 8.230 nan 0.000 0.419 290 P HA 0.022 nan 4.420 nan 0.000 0.276 290 P C -0.880 176.441 177.300 0.035 0.000 1.235 290 P CA -0.034 63.086 63.100 0.033 0.000 0.772 290 P CB 0.916 32.627 31.700 0.018 0.000 0.871 291 D N 0.000 120.427 120.400 0.045 0.000 6.856 291 D HA 0.000 4.641 4.640 0.002 0.000 0.175 291 D CA 0.000 54.026 54.000 0.043 0.000 0.868 291 D CB 0.000 40.828 40.800 0.046 0.000 0.688 291 D HN 0.000 nan 8.370 nan 0.000 0.683