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 1vqm_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQATIYDLDG NTDGEVDLPD VFETPVRSDL IGKAVRAAQA NRKQDYGSDE DATA SEQUENCE YAGLRTPAES FGSGRGQAHV PKLDGRARRV PQAVKGRSAH PPKTEKDRSL DATA SEQUENCE DLNDKERQLA VRSALAATAD ADLVADRGHE FDRDEVPVVV SDDFEDLVKT DATA SEQUENCE QEVVSLLEAL DVHADIDRAD ETKIKAGQGS ARGRKYRRPA SILFVTSDEP DATA SEQUENCE STAARNLAGA DVATASEVNT EDLAPGGAPG RLTVFTESAL AEVAER 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.256 176.300 -0.073 0.000 1.140 1 M CA 0.000 55.271 55.300 -0.048 0.000 0.988 1 M CB 0.000 32.571 32.600 -0.048 0.000 1.302 2 Q N 1.050 120.805 119.800 -0.075 0.000 2.377 2 Q HA 0.894 5.234 4.340 -0.000 0.000 0.271 2 Q C -1.495 174.445 176.000 -0.101 0.000 1.077 2 Q CA -0.714 55.036 55.803 -0.087 0.000 0.820 2 Q CB 2.090 30.789 28.738 -0.065 0.000 1.347 2 Q HN 0.733 nan 8.270 nan 0.000 0.444 3 A N 1.163 123.911 122.820 -0.119 0.000 2.343 3 A HA 0.708 5.028 4.320 -0.000 0.000 0.316 3 A C -0.595 176.942 177.584 -0.079 0.000 1.104 3 A CA -0.798 51.172 52.037 -0.111 0.000 0.768 3 A CB 1.155 20.046 19.000 -0.182 0.000 1.213 3 A HN 0.699 nan 8.150 nan 0.000 0.456 4 T N 3.188 117.716 114.554 -0.044 0.000 2.834 4 T HA 0.349 4.699 4.350 -0.000 0.000 0.298 4 T C 0.300 174.942 174.700 -0.097 0.000 0.966 4 T CA 0.590 62.626 62.100 -0.107 0.000 1.141 4 T CB -0.236 68.548 68.868 -0.140 0.000 0.905 4 T HN 0.406 nan 8.240 nan 0.000 0.535 5 I N 3.301 123.769 120.570 -0.170 0.000 2.396 5 I HA 0.345 4.515 4.170 -0.000 0.000 0.292 5 I C -0.544 175.448 176.117 -0.208 0.000 0.999 5 I CA -0.712 60.542 61.300 -0.077 0.000 1.310 5 I CB 0.707 38.674 38.000 -0.055 0.000 1.404 5 I HN 0.555 nan 8.210 nan 0.000 0.496 6 Y N 3.346 123.640 120.300 -0.010 0.000 2.468 6 Y HA 0.306 4.856 4.550 -0.000 0.000 0.342 6 Y C 0.108 176.020 175.900 0.020 0.000 1.021 6 Y CA -1.057 57.044 58.100 0.002 0.000 1.079 6 Y CB 1.254 39.712 38.460 -0.003 0.000 1.226 6 Y HN 0.534 nan 8.280 nan 0.000 0.460 7 D N 1.072 121.574 120.400 0.169 0.000 2.332 7 D HA 0.144 4.783 4.640 -0.000 0.000 0.252 7 D C 0.721 177.107 176.300 0.143 0.000 1.050 7 D CA -0.523 53.552 54.000 0.124 0.000 0.970 7 D CB 1.155 41.999 40.800 0.073 0.000 1.141 7 D HN 0.614 nan 8.370 nan 0.000 0.485 8 L N -0.176 121.124 121.223 0.128 0.000 2.456 8 L HA -0.173 4.167 4.340 -0.000 0.000 0.225 8 L C 1.008 177.941 176.870 0.105 0.000 1.142 8 L CA 1.150 56.068 54.840 0.130 0.000 0.796 8 L CB -0.445 41.678 42.059 0.107 0.000 0.920 8 L HN 0.374 nan 8.230 nan 0.000 0.446 9 D N -0.435 120.021 120.400 0.094 0.000 2.354 9 D HA 0.084 4.724 4.640 -0.000 0.000 0.209 9 D C 1.700 178.057 176.300 0.095 0.000 1.015 9 D CA 1.048 55.094 54.000 0.078 0.000 0.867 9 D CB 0.803 41.640 40.800 0.061 0.000 0.933 9 D HN 0.369 nan 8.370 nan 0.000 0.520 10 G N 1.066 109.948 108.800 0.136 0.000 2.175 10 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.244 10 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.244 10 G C 0.171 175.245 174.900 0.290 0.000 0.982 10 G CA -0.432 44.776 45.100 0.180 0.000 0.641 10 G HN 0.179 nan 8.290 nan 0.000 0.527 11 N N 1.717 120.530 118.700 0.188 0.000 2.518 11 N HA 0.450 5.190 4.740 -0.000 0.000 0.283 11 N C 0.820 176.332 175.510 0.004 0.000 1.119 11 N CA 0.566 53.684 53.050 0.113 0.000 0.983 11 N CB 1.142 39.660 38.487 0.053 0.000 1.139 11 N HN 0.538 nan 8.380 nan 0.000 0.465 12 T N -1.501 112.963 114.554 -0.150 0.000 2.946 12 T HA -0.013 4.337 4.350 -0.000 0.000 0.311 12 T C 0.148 174.726 174.700 -0.205 0.000 1.063 12 T CA -0.119 61.751 62.100 -0.384 0.000 1.139 12 T CB 0.745 69.419 68.868 -0.323 0.000 0.994 12 T HN 0.418 nan 8.240 nan 0.000 0.547 13 D N 1.392 121.664 120.400 -0.214 0.000 3.060 13 D HA 0.375 5.015 4.640 -0.000 0.000 0.326 13 D C 0.688 176.927 176.300 -0.102 0.000 1.253 13 D CA 0.629 54.563 54.000 -0.110 0.000 0.737 13 D CB 0.018 40.784 40.800 -0.057 0.000 1.260 13 D HN 1.218 nan 8.370 nan 0.000 0.542 14 G N 1.511 110.241 108.800 -0.117 0.000 2.512 14 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.210 14 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.210 14 G C -0.874 173.959 174.900 -0.112 0.000 1.295 14 G CA -0.027 45.018 45.100 -0.092 0.000 0.934 14 G HN 0.495 nan 8.290 nan 0.000 0.554 15 E N -2.576 117.573 120.200 -0.085 0.000 2.389 15 E HA 0.568 4.918 4.350 -0.000 0.000 0.281 15 E C -0.892 175.666 176.600 -0.070 0.000 1.111 15 E CA -0.824 55.525 56.400 -0.086 0.000 0.869 15 E CB 1.399 31.045 29.700 -0.090 0.000 1.259 15 E HN 1.613 nan 8.360 nan 0.000 0.434 16 V N -1.166 118.702 119.914 -0.078 0.000 3.160 16 V HA 0.468 4.588 4.120 -0.000 0.000 0.310 16 V C -0.707 175.331 176.094 -0.093 0.000 1.181 16 V CA -1.269 60.985 62.300 -0.076 0.000 1.047 16 V CB 1.777 33.557 31.823 -0.073 0.000 1.068 16 V HN 0.727 nan 8.190 nan 0.000 0.441 17 D N 1.931 122.282 120.400 -0.082 0.000 2.383 17 D HA 0.277 4.916 4.640 -0.000 0.000 0.252 17 D C -0.345 175.875 176.300 -0.133 0.000 1.166 17 D CA 0.080 54.028 54.000 -0.087 0.000 0.879 17 D CB 1.769 42.535 40.800 -0.058 0.000 1.164 17 D HN 0.456 nan 8.370 nan 0.000 0.462 18 L N 6.146 127.265 121.223 -0.173 0.000 2.369 18 L HA 0.214 4.554 4.340 -0.000 0.000 0.279 18 L C -2.062 174.707 176.870 -0.168 0.000 1.108 18 L CA -1.187 53.472 54.840 -0.301 0.000 0.852 18 L CB 0.357 42.204 42.059 -0.352 0.000 1.169 18 L HN 0.155 nan 8.230 nan 0.000 0.452 19 P HA -0.040 nan 4.420 nan 0.000 0.267 19 P C -0.164 177.217 177.300 0.134 0.000 1.195 19 P CA -0.018 63.111 63.100 0.048 0.000 0.773 19 P CB 0.636 32.401 31.700 0.108 0.000 0.837 20 D N 0.864 121.314 120.400 0.083 0.000 2.221 20 D HA -0.129 4.511 4.640 -0.000 0.000 0.204 20 D C 1.795 178.145 176.300 0.084 0.000 0.982 20 D CA 1.399 55.442 54.000 0.071 0.000 0.857 20 D CB -0.407 40.414 40.800 0.036 0.000 0.934 20 D HN 0.286 nan 8.370 nan 0.000 0.475 21 V N -1.068 118.896 119.914 0.082 0.000 2.469 21 V HA -0.244 3.876 4.120 -0.000 0.000 0.251 21 V C 2.029 178.084 176.094 -0.065 0.000 1.064 21 V CA 1.314 63.602 62.300 -0.020 0.000 1.066 21 V CB -1.333 30.427 31.823 -0.105 0.000 0.667 21 V HN -0.058 nan 8.190 nan 0.000 0.461 22 F N 1.257 121.173 119.950 -0.056 0.000 2.722 22 F HA 0.118 4.645 4.527 -0.000 0.000 0.298 22 F C 2.245 178.024 175.800 -0.035 0.000 1.175 22 F CA 1.269 59.235 58.000 -0.056 0.000 1.462 22 F CB -0.520 38.426 39.000 -0.091 0.000 1.111 22 F HN 0.298 nan 8.300 nan 0.000 0.592 23 E N -1.209 119.056 120.200 0.107 0.000 2.476 23 E HA 0.048 4.398 4.350 -0.000 0.000 0.199 23 E C 0.536 177.151 176.600 0.025 0.000 1.021 23 E CA -0.013 56.424 56.400 0.061 0.000 0.907 23 E CB 0.213 29.942 29.700 0.049 0.000 0.974 23 E HN 0.079 nan 8.360 nan 0.000 0.489 24 T N 4.396 118.951 114.554 0.001 0.000 2.933 24 T HA 0.015 4.365 4.350 -0.000 0.000 0.306 24 T C -2.183 172.512 174.700 -0.009 0.000 1.045 24 T CA -0.715 61.376 62.100 -0.015 0.000 1.143 24 T CB 0.342 69.184 68.868 -0.044 0.000 1.003 24 T HN 0.051 nan 8.240 nan 0.000 0.540 25 P HA 0.135 nan 4.420 nan 0.000 0.271 25 P C -0.331 176.967 177.300 -0.005 0.000 1.220 25 P CA -0.367 62.733 63.100 -0.000 0.000 0.768 25 P CB 0.423 32.124 31.700 0.001 0.000 0.848 26 V N 5.176 125.090 119.914 0.001 0.000 2.493 26 V HA -0.007 4.113 4.120 -0.000 0.000 0.292 26 V C 1.238 177.332 176.094 -0.000 0.000 1.016 26 V CA 0.650 62.950 62.300 -0.000 0.000 1.097 26 V CB -0.564 31.265 31.823 0.009 0.000 0.947 26 V HN 0.509 nan 8.190 nan 0.000 0.479 27 R N 3.596 124.094 120.500 -0.004 0.000 2.477 27 R HA 0.262 4.602 4.340 -0.000 0.000 0.285 27 R C 1.351 177.650 176.300 -0.001 0.000 1.415 27 R CA 0.375 56.474 56.100 -0.002 0.000 1.446 27 R CB 0.615 30.911 30.300 -0.006 0.000 1.110 27 R HN 0.834 nan 8.270 nan 0.000 0.590 28 S N 1.035 116.737 115.700 0.003 0.000 2.419 28 S HA -0.209 4.261 4.470 -0.000 0.000 0.235 28 S C 1.298 175.900 174.600 0.003 0.000 1.019 28 S CA 1.411 59.614 58.200 0.004 0.000 0.982 28 S CB -0.187 63.018 63.200 0.008 0.000 0.789 28 S HN 0.700 nan 8.310 nan 0.000 0.490 29 D N 2.028 122.429 120.400 0.002 0.000 2.137 29 D HA -0.064 4.576 4.640 -0.000 0.000 0.202 29 D C 2.090 178.390 176.300 -0.000 0.000 0.970 29 D CA 0.685 54.686 54.000 0.001 0.000 0.837 29 D CB -0.682 40.118 40.800 0.001 0.000 0.981 29 D HN 0.462 nan 8.370 nan 0.000 0.475 30 L N 0.224 121.445 121.223 -0.002 0.000 2.093 30 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 30 L C 2.803 179.670 176.870 -0.004 0.000 1.085 30 L CA 0.652 55.490 54.840 -0.003 0.000 0.755 30 L CB -0.263 41.793 42.059 -0.006 0.000 0.904 30 L HN -0.026 nan 8.230 nan 0.000 0.435 31 I N -0.352 120.216 120.570 -0.004 0.000 2.202 31 I HA -0.193 3.977 4.170 -0.000 0.000 0.242 31 I C 2.668 178.784 176.117 -0.000 0.000 1.091 31 I CA 1.391 62.689 61.300 -0.003 0.000 1.368 31 I CB -0.933 37.066 38.000 -0.002 0.000 1.058 31 I HN 0.252 nan 8.210 nan 0.000 0.410 32 G N 0.944 109.745 108.800 0.001 0.000 2.469 32 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.219 32 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.219 32 G C 1.709 176.611 174.900 0.002 0.000 1.150 32 G CA 1.070 46.172 45.100 0.003 0.000 0.763 32 G HN 0.314 nan 8.290 nan 0.000 0.561 33 K N 0.478 120.879 120.400 0.001 0.000 2.032 33 K HA 0.003 4.323 4.320 -0.000 0.000 0.209 33 K C 2.849 179.450 176.600 0.001 0.000 1.048 33 K CA 1.338 57.626 56.287 0.001 0.000 0.927 33 K CB -0.340 32.160 32.500 0.000 0.000 0.712 33 K HN 0.221 nan 8.250 nan 0.000 0.441 34 A N 0.502 123.322 122.820 0.000 0.000 1.877 34 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 34 A C 2.252 179.837 177.584 0.002 0.000 1.186 34 A CA 1.762 53.800 52.037 0.000 0.000 0.620 34 A CB -0.690 18.309 19.000 -0.002 0.000 0.822 34 A HN 0.185 nan 8.150 nan 0.000 0.443 35 V N -0.077 119.838 119.914 0.002 0.000 2.307 35 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 35 V C 2.628 178.726 176.094 0.005 0.000 1.045 35 V CA 2.252 64.554 62.300 0.004 0.000 1.024 35 V CB -0.815 31.011 31.823 0.005 0.000 0.651 35 V HN 0.674 nan 8.190 nan 0.000 0.449 36 R N 0.200 120.703 120.500 0.005 0.000 2.103 36 R HA -0.231 4.109 4.340 -0.000 0.000 0.242 36 R C 2.216 178.520 176.300 0.007 0.000 1.142 36 R CA 1.917 58.020 56.100 0.006 0.000 0.960 36 R CB -0.428 29.875 30.300 0.005 0.000 0.858 36 R HN 0.513 nan 8.270 nan 0.000 0.439 37 A N 0.267 123.091 122.820 0.006 0.000 1.897 37 A HA -0.010 4.310 4.320 -0.000 0.000 0.215 37 A C 2.315 179.904 177.584 0.008 0.000 1.181 37 A CA 1.396 53.437 52.037 0.007 0.000 0.620 37 A CB -0.658 18.345 19.000 0.005 0.000 0.821 37 A HN 0.524 nan 8.150 nan 0.000 0.443 38 A N -0.705 122.119 122.820 0.007 0.000 1.930 38 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 38 A C 2.113 179.703 177.584 0.010 0.000 1.175 38 A CA 1.619 53.661 52.037 0.008 0.000 0.627 38 A CB -0.516 18.488 19.000 0.007 0.000 0.815 38 A HN 0.637 nan 8.150 nan 0.000 0.443 39 Q N -0.875 118.931 119.800 0.009 0.000 2.119 39 Q HA -0.042 4.298 4.340 -0.000 0.000 0.201 39 Q C 2.347 178.355 176.000 0.013 0.000 0.972 39 Q CA 1.211 57.020 55.803 0.010 0.000 0.847 39 Q CB -0.289 28.455 28.738 0.009 0.000 0.903 39 Q HN 0.692 nan 8.270 nan 0.000 0.433 40 A N 1.121 123.949 122.820 0.014 0.000 1.970 40 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 40 A C 1.621 179.218 177.584 0.021 0.000 1.170 40 A CA 0.968 53.016 52.037 0.019 0.000 0.645 40 A CB -0.210 18.801 19.000 0.018 0.000 0.816 40 A HN 0.262 nan 8.150 nan 0.000 0.447 41 N N 0.297 119.007 118.700 0.017 0.000 2.453 41 N HA -0.120 4.620 4.740 -0.000 0.000 0.183 41 N C 1.471 176.992 175.510 0.018 0.000 1.041 41 N CA 1.343 54.403 53.050 0.017 0.000 0.900 41 N CB -0.267 38.228 38.487 0.013 0.000 0.961 41 N HN 0.797 nan 8.380 nan 0.000 0.443 42 R N -0.498 120.013 120.500 0.018 0.000 2.362 42 R HA 0.261 4.601 4.340 -0.000 0.000 0.227 42 R C 0.011 176.324 176.300 0.022 0.000 0.905 42 R CA -0.287 55.824 56.100 0.018 0.000 1.067 42 R CB 0.184 30.492 30.300 0.014 0.000 1.078 42 R HN -0.240 nan 8.270 nan 0.000 0.516 43 K N 2.355 122.772 120.400 0.028 0.000 2.350 43 K HA 0.090 4.410 4.320 -0.000 0.000 0.279 43 K C -0.369 176.264 176.600 0.055 0.000 1.027 43 K CA 0.145 56.454 56.287 0.038 0.000 0.969 43 K CB 0.927 33.456 32.500 0.048 0.000 0.954 43 K HN 0.193 nan 8.250 nan 0.000 0.474 44 Q N 1.602 121.440 119.800 0.063 0.000 2.235 44 Q HA 0.165 4.505 4.340 -0.000 0.000 0.250 44 Q C -0.643 175.454 176.000 0.161 0.000 0.909 44 Q CA -0.800 55.053 55.803 0.084 0.000 0.910 44 Q CB 1.061 29.837 28.738 0.063 0.000 1.223 44 Q HN 0.464 nan 8.270 nan 0.000 0.432 45 D N 1.546 122.021 120.400 0.126 0.000 2.414 45 D HA 0.141 4.781 4.640 -0.000 0.000 0.242 45 D C -0.712 175.707 176.300 0.198 0.000 1.129 45 D CA 0.694 54.767 54.000 0.121 0.000 0.885 45 D CB 0.376 41.199 40.800 0.037 0.000 1.198 45 D HN 0.385 nan 8.370 nan 0.000 0.437 46 Y N -1.143 119.159 120.300 0.004 0.000 2.728 46 Y HA 0.745 5.295 4.550 -0.000 0.000 0.330 46 Y C -0.227 175.675 175.900 0.004 0.000 1.234 46 Y CA -1.124 56.979 58.100 0.005 0.000 1.070 46 Y CB 1.318 39.781 38.460 0.005 0.000 1.300 46 Y HN 0.528 nan 8.280 nan 0.000 0.467 47 G N 0.324 109.119 108.800 -0.008 0.000 2.368 47 G HA2 0.436 4.396 3.960 -0.000 0.000 0.303 47 G HA3 0.436 4.396 3.960 -0.000 0.000 0.303 47 G C -1.415 173.498 174.900 0.022 0.000 1.590 47 G CA -0.587 44.450 45.100 -0.105 0.000 0.938 47 G HN 1.238 nan 8.290 nan 0.000 0.675 48 S N 0.459 116.167 115.700 0.014 0.000 2.603 48 S HA 0.486 4.956 4.470 -0.000 0.000 0.268 48 S C 0.206 174.811 174.600 0.009 0.000 1.317 48 S CA -0.308 57.909 58.200 0.027 0.000 1.012 48 S CB 1.613 64.827 63.200 0.024 0.000 0.926 48 S HN 0.778 nan 8.310 nan 0.000 0.539 49 D N 0.615 121.029 120.400 0.024 0.000 2.487 49 D HA -0.023 4.617 4.640 -0.000 0.000 0.243 49 D C 0.856 177.156 176.300 0.000 0.000 1.154 49 D CA 0.335 54.352 54.000 0.029 0.000 0.876 49 D CB 0.490 41.324 40.800 0.056 0.000 1.161 49 D HN 0.707 nan 8.370 nan 0.000 0.478 50 E N 2.579 122.755 120.200 -0.040 0.000 2.333 50 E HA -0.201 4.149 4.350 -0.000 0.000 0.198 50 E C 0.572 177.016 176.600 -0.261 0.000 1.007 50 E CA 0.779 57.082 56.400 -0.163 0.000 0.845 50 E CB 0.086 29.646 29.700 -0.234 0.000 0.766 50 E HN 0.630 nan 8.360 nan 0.000 0.507 51 Y N -0.378 119.919 120.300 -0.007 0.000 2.467 51 Y HA 0.306 4.856 4.550 -0.000 0.000 0.250 51 Y C 0.612 176.509 175.900 -0.007 0.000 1.155 51 Y CA -0.699 57.396 58.100 -0.007 0.000 1.249 51 Y CB 0.795 39.251 38.460 -0.006 0.000 1.146 51 Y HN -0.119 nan 8.280 nan 0.000 0.524 52 A N 0.499 123.384 122.820 0.107 0.000 2.545 52 A HA 0.360 4.680 4.320 -0.000 0.000 0.253 52 A C 1.592 179.207 177.584 0.053 0.000 1.074 52 A CA 1.119 53.198 52.037 0.069 0.000 0.760 52 A CB -0.842 18.182 19.000 0.040 0.000 1.005 52 A HN 0.911 nan 8.150 nan 0.000 0.506 53 G N 1.313 110.144 108.800 0.051 0.000 2.199 53 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.254 53 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.254 53 G C 0.622 175.550 174.900 0.047 0.000 0.982 53 G CA 0.565 45.687 45.100 0.037 0.000 0.632 53 G HN 0.854 nan 8.290 nan 0.000 0.529 54 L N -0.291 120.983 121.223 0.084 0.000 2.607 54 L HA 0.297 4.637 4.340 -0.000 0.000 0.228 54 L C 1.605 178.526 176.870 0.085 0.000 1.123 54 L CA -0.125 54.779 54.840 0.107 0.000 0.890 54 L CB 0.234 42.416 42.059 0.205 0.000 1.103 54 L HN 0.079 nan 8.230 nan 0.000 0.468 55 R N 0.506 121.039 120.500 0.054 0.000 3.701 55 R HA 0.196 4.536 4.340 -0.000 0.000 0.210 55 R C -0.236 176.064 176.300 -0.000 0.000 1.598 55 R CA 0.110 56.213 56.100 0.006 0.000 1.427 55 R CB 0.113 30.409 30.300 -0.007 0.000 1.339 55 R HN -0.099 nan 8.270 nan 0.000 0.720 56 T N -0.090 114.465 114.554 0.000 0.000 3.087 56 T HA 0.251 4.601 4.350 -0.000 0.000 0.351 56 T C -2.386 172.307 174.700 -0.011 0.000 1.520 56 T CA -1.214 60.883 62.100 -0.005 0.000 1.111 56 T CB 1.555 70.424 68.868 0.002 0.000 1.353 56 T HN 0.188 nan 8.240 nan 0.000 0.481 57 P HA 0.358 nan 4.420 nan 0.000 0.262 57 P C 0.425 177.699 177.300 -0.044 0.000 1.304 57 P CA -0.157 62.924 63.100 -0.031 0.000 0.859 57 P CB -0.252 31.428 31.700 -0.034 0.000 1.310 58 A N 0.993 123.791 122.820 -0.037 0.000 2.616 58 A HA -0.056 4.264 4.320 -0.000 0.000 0.234 58 A C 0.316 177.854 177.584 -0.077 0.000 1.024 58 A CA 0.823 52.830 52.037 -0.050 0.000 0.758 58 A CB -0.258 18.730 19.000 -0.021 0.000 0.939 58 A HN 0.304 nan 8.150 nan 0.000 0.510 59 E N 0.767 120.885 120.200 -0.138 0.000 2.369 59 E HA 0.456 4.806 4.350 -0.000 0.000 0.270 59 E C -0.732 175.731 176.600 -0.229 0.000 0.909 59 E CA -0.720 55.577 56.400 -0.171 0.000 0.775 59 E CB 2.053 31.626 29.700 -0.211 0.000 1.270 59 E HN 0.640 nan 8.360 nan 0.000 0.445 60 S N 0.570 116.172 115.700 -0.162 0.000 2.586 60 S HA 0.223 4.693 4.470 -0.000 0.000 0.274 60 S C 0.203 174.688 174.600 -0.192 0.000 1.281 60 S CA -0.351 57.790 58.200 -0.099 0.000 1.035 60 S CB 0.248 63.431 63.200 -0.028 0.000 0.962 60 S HN 0.467 nan 8.310 nan 0.000 0.512 61 F N 3.227 123.141 119.950 -0.059 0.000 2.710 61 F HA 0.285 4.812 4.527 -0.000 0.000 0.298 61 F C 1.880 177.592 175.800 -0.146 0.000 1.137 61 F CA 0.801 58.758 58.000 -0.072 0.000 1.444 61 F CB -0.543 38.434 39.000 -0.038 0.000 1.111 61 F HN 0.985 nan 8.300 nan 0.000 0.580 62 G N 0.013 108.734 108.800 -0.131 0.000 2.593 62 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.237 62 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.237 62 G C -0.096 174.572 174.900 -0.386 0.000 1.312 62 G CA -0.445 44.336 45.100 -0.532 0.000 0.896 62 G HN 0.190 nan 8.290 nan 0.000 0.574 63 S N 0.284 115.844 115.700 -0.233 0.000 2.592 63 S HA 0.572 5.042 4.470 -0.000 0.000 0.271 63 S C 1.344 175.973 174.600 0.050 0.000 1.326 63 S CA 1.345 59.598 58.200 0.089 0.000 1.024 63 S CB 1.147 64.431 63.200 0.140 0.000 0.921 63 S HN 2.506 nan 8.310 nan 0.000 0.527 64 G N 1.673 110.510 108.800 0.063 0.000 2.617 64 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.197 64 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.197 64 G C 0.369 175.275 174.900 0.010 0.000 1.017 64 G CA -0.106 45.014 45.100 0.032 0.000 0.713 64 G HN 0.700 nan 8.290 nan 0.000 0.481 65 R N 0.671 121.170 120.500 -0.001 0.000 2.613 65 R HA 0.535 4.875 4.340 -0.000 0.000 0.361 65 R C 1.288 177.569 176.300 -0.032 0.000 1.072 65 R CA 0.470 56.543 56.100 -0.046 0.000 1.089 65 R CB 0.308 30.528 30.300 -0.134 0.000 1.343 65 R HN 1.438 nan 8.270 nan 0.000 0.571 66 G N 1.187 109.991 108.800 0.006 0.000 2.305 66 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.287 66 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.287 66 G C -0.343 174.565 174.900 0.013 0.000 1.036 66 G CA 0.693 45.799 45.100 0.010 0.000 0.887 66 G HN 0.537 nan 8.290 nan 0.000 0.505 67 Q N -0.965 118.859 119.800 0.041 0.000 2.394 67 Q HA 0.745 5.085 4.340 -0.000 0.000 0.273 67 Q C 0.291 176.365 176.000 0.123 0.000 1.089 67 Q CA -0.141 55.694 55.803 0.053 0.000 0.812 67 Q CB 1.701 30.453 28.738 0.022 0.000 1.353 67 Q HN 1.004 nan 8.270 nan 0.000 0.438 68 A N 1.817 124.691 122.820 0.090 0.000 2.462 68 A HA 0.113 4.433 4.320 -0.000 0.000 0.243 68 A C -0.783 176.930 177.584 0.216 0.000 1.076 68 A CA 0.094 52.182 52.037 0.085 0.000 0.773 68 A CB -0.090 18.932 19.000 0.036 0.000 1.010 68 A HN 0.886 nan 8.150 nan 0.000 0.493 69 H N 1.346 120.445 119.070 0.049 0.000 3.792 69 H HA 0.265 4.821 4.556 -0.000 0.000 0.229 69 H C -0.663 174.695 175.328 0.050 0.000 1.632 69 H CA -0.441 55.642 56.048 0.058 0.000 1.522 69 H CB -0.389 29.397 29.762 0.041 0.000 1.822 69 H HN 0.279 nan 8.280 nan 0.000 0.672 70 V N 3.918 123.938 119.914 0.177 0.000 2.495 70 V HA 0.186 4.306 4.120 -0.000 0.000 0.298 70 V C -2.039 174.112 176.094 0.095 0.000 1.031 70 V CA -2.359 60.007 62.300 0.111 0.000 0.871 70 V CB 1.941 33.818 31.823 0.090 0.000 0.988 70 V HN 0.442 nan 8.190 nan 0.000 0.432 71 P HA 0.191 nan 4.420 nan 0.000 0.264 71 P C -0.736 176.584 177.300 0.034 0.000 1.193 71 P CA 0.246 63.354 63.100 0.014 0.000 0.763 71 P CB 0.361 32.060 31.700 -0.001 0.000 0.810 72 K N 2.413 122.825 120.400 0.021 0.000 2.435 72 K HA 0.705 5.025 4.320 -0.000 0.000 0.251 72 K C -1.327 175.288 176.600 0.025 0.000 0.954 72 K CA -0.924 55.408 56.287 0.076 0.000 0.820 72 K CB 1.998 34.641 32.500 0.237 0.000 1.292 72 K HN 0.213 nan 8.250 nan 0.000 0.436 73 L N 2.120 123.372 121.223 0.048 0.000 2.436 73 L HA 0.318 4.658 4.340 -0.000 0.000 0.268 73 L C -1.227 175.675 176.870 0.054 0.000 0.974 73 L CA 0.034 54.891 54.840 0.028 0.000 0.826 73 L CB 1.738 43.800 42.059 0.006 0.000 1.291 73 L HN 0.660 nan 8.230 nan 0.000 0.406 74 D N 4.248 124.685 120.400 0.063 0.000 2.708 74 D HA -0.192 4.448 4.640 -0.000 0.000 0.236 74 D C 1.126 177.470 176.300 0.073 0.000 1.146 74 D CA 1.663 55.700 54.000 0.062 0.000 0.662 74 D CB -1.050 39.772 40.800 0.037 0.000 1.059 74 D HN 1.209 nan 8.370 nan 0.000 0.428 75 G N -0.910 107.959 108.800 0.116 0.000 2.189 75 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.267 75 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.267 75 G C 0.433 175.381 174.900 0.079 0.000 0.975 75 G CA 0.730 45.890 45.100 0.099 0.000 0.644 75 G HN 0.512 nan 8.290 nan 0.000 0.537 76 R N 0.484 121.029 120.500 0.075 0.000 2.460 76 R HA 0.739 5.078 4.340 -0.000 0.000 0.303 76 R C 0.569 176.906 176.300 0.062 0.000 0.968 76 R CA 0.428 56.561 56.100 0.056 0.000 0.889 76 R CB 1.296 31.619 30.300 0.039 0.000 1.123 76 R HN 0.598 nan 8.270 nan 0.000 0.455 77 A N 3.119 125.972 122.820 0.054 0.000 2.388 77 A HA 0.601 4.921 4.320 -0.000 0.000 0.257 77 A C -0.214 177.392 177.584 0.036 0.000 1.095 77 A CA 0.068 52.137 52.037 0.053 0.000 0.791 77 A CB 0.409 19.438 19.000 0.047 0.000 1.029 77 A HN 0.729 nan 8.150 nan 0.000 0.489 78 R N -0.523 119.995 120.500 0.031 0.000 2.766 78 R HA 0.604 4.944 4.340 -0.000 0.000 0.270 78 R C 0.792 177.102 176.300 0.016 0.000 1.035 78 R CA -0.173 55.939 56.100 0.021 0.000 0.911 78 R CB 1.100 31.410 30.300 0.018 0.000 1.243 78 R HN 0.978 nan 8.270 nan 0.000 0.460 79 R N -0.681 119.827 120.500 0.014 0.000 1.242 79 R HA -0.217 4.123 4.340 -0.000 0.000 0.031 79 R C -0.123 176.178 176.300 0.003 0.000 0.958 79 R CA 1.870 57.976 56.100 0.011 0.000 1.982 79 R CB -1.817 28.489 30.300 0.010 0.000 0.179 79 R HN 0.418 nan 8.270 nan 0.000 0.729 80 V N -0.332 119.584 119.914 0.004 0.000 2.872 80 V HA 0.126 4.246 4.120 -0.000 0.000 0.307 80 V C -1.515 174.574 176.094 -0.008 0.000 1.072 80 V CA -0.185 62.113 62.300 -0.003 0.000 1.148 80 V CB 0.683 32.509 31.823 0.006 0.000 0.954 80 V HN 0.279 nan 8.190 nan 0.000 0.490 81 P HA -0.174 nan 4.420 nan 0.000 0.217 81 P C 1.587 178.882 177.300 -0.009 0.000 1.148 81 P CA 1.648 64.734 63.100 -0.024 0.000 0.828 81 P CB -0.044 31.628 31.700 -0.046 0.000 0.783 82 Q N -0.697 119.102 119.800 -0.002 0.000 2.451 82 Q HA 0.085 4.425 4.340 -0.000 0.000 0.206 82 Q C 0.454 176.460 176.000 0.009 0.000 0.947 82 Q CA 0.409 56.214 55.803 0.004 0.000 0.937 82 Q CB -0.393 28.349 28.738 0.007 0.000 1.025 82 Q HN 0.051 nan 8.270 nan 0.000 0.511 83 A N 1.287 124.113 122.820 0.010 0.000 2.301 83 A HA 0.487 4.807 4.320 -0.000 0.000 0.298 83 A C -0.103 177.488 177.584 0.012 0.000 1.185 83 A CA -0.620 51.425 52.037 0.014 0.000 0.830 83 A CB 1.038 20.049 19.000 0.018 0.000 1.112 83 A HN 0.123 nan 8.150 nan 0.000 0.508 84 V N 4.371 124.293 119.914 0.014 0.000 2.599 84 V HA 0.094 4.214 4.120 -0.000 0.000 0.300 84 V C 0.636 176.738 176.094 0.014 0.000 1.034 84 V CA 0.603 62.911 62.300 0.013 0.000 1.115 84 V CB 0.297 32.128 31.823 0.013 0.000 0.934 84 V HN 1.058 nan 8.190 nan 0.000 0.485 85 K N 1.122 121.530 120.400 0.013 0.000 3.553 85 K HA -0.140 4.180 4.320 -0.000 0.000 0.303 85 K C 0.594 177.203 176.600 0.014 0.000 1.327 85 K CA 1.149 57.444 56.287 0.014 0.000 0.983 85 K CB -1.979 30.530 32.500 0.016 0.000 1.275 85 K HN 1.010 nan 8.250 nan 0.000 0.453 86 G N 1.334 110.140 108.800 0.011 0.000 2.580 86 G HA2 0.397 4.357 3.960 -0.000 0.000 0.278 86 G HA3 0.397 4.357 3.960 -0.000 0.000 0.278 86 G C 0.279 175.181 174.900 0.003 0.000 1.212 86 G CA -0.221 44.884 45.100 0.008 0.000 0.939 86 G HN 0.336 nan 8.290 nan 0.000 0.513 87 R N -1.156 119.342 120.500 -0.004 0.000 2.827 87 R HA 0.344 4.684 4.340 -0.000 0.000 0.269 87 R C 0.077 176.361 176.300 -0.027 0.000 1.048 87 R CA -0.160 55.931 56.100 -0.014 0.000 1.173 87 R CB 0.317 30.601 30.300 -0.028 0.000 1.070 87 R HN 0.299 nan 8.270 nan 0.000 0.498 88 S N 0.230 115.912 115.700 -0.031 0.000 2.489 88 S HA 0.316 4.786 4.470 -0.000 0.000 0.277 88 S C 1.114 175.663 174.600 -0.084 0.000 1.230 88 S CA -0.059 58.120 58.200 -0.035 0.000 1.053 88 S CB 1.189 64.380 63.200 -0.015 0.000 0.955 88 S HN 0.695 nan 8.310 nan 0.000 0.488 89 A N 4.576 127.325 122.820 -0.118 0.000 1.858 89 A HA -0.005 4.315 4.320 -0.000 0.000 0.216 89 A C 0.853 178.147 177.584 -0.482 0.000 1.190 89 A CA 1.191 53.057 52.037 -0.286 0.000 0.617 89 A CB -0.349 18.492 19.000 -0.265 0.000 0.827 89 A HN 0.913 nan 8.150 nan 0.000 0.443 90 H N -0.636 118.426 119.070 -0.014 0.000 2.429 90 H HA 0.301 4.857 4.556 -0.000 0.000 0.231 90 H C -2.574 172.742 175.328 -0.021 0.000 1.416 90 H CA -1.616 54.420 56.048 -0.021 0.000 1.443 90 H CB 0.129 29.881 29.762 -0.016 0.000 1.591 90 H HN 0.479 nan 8.280 nan 0.000 0.507 91 P HA 0.298 nan 4.420 nan 0.000 0.279 91 P C -2.727 174.564 177.300 -0.015 0.000 1.276 91 P CA -1.645 61.468 63.100 0.021 0.000 0.801 91 P CB 0.620 32.319 31.700 -0.002 0.000 1.127 92 P HA 0.190 nan 4.420 nan 0.000 0.265 92 P C -0.552 176.612 177.300 -0.226 0.000 1.193 92 P CA 0.462 63.441 63.100 -0.202 0.000 0.765 92 P CB 0.269 31.803 31.700 -0.277 0.000 0.823 93 K N 1.395 121.643 120.400 -0.253 0.000 2.345 93 K HA 0.269 4.589 4.320 -0.000 0.000 0.255 93 K C 1.031 177.509 176.600 -0.205 0.000 0.934 93 K CA -0.541 55.638 56.287 -0.180 0.000 0.801 93 K CB 1.429 33.864 32.500 -0.109 0.000 1.137 93 K HN 0.205 nan 8.250 nan 0.000 0.424 94 T N 1.814 116.278 114.554 -0.150 0.000 2.833 94 T HA -0.117 4.233 4.350 -0.000 0.000 0.269 94 T C 0.834 175.487 174.700 -0.078 0.000 1.054 94 T CA 1.679 63.713 62.100 -0.110 0.000 1.135 94 T CB 0.021 68.853 68.868 -0.059 0.000 0.869 94 T HN 0.528 nan 8.240 nan 0.000 0.466 95 E N 1.078 121.236 120.200 -0.070 0.000 2.409 95 E HA 0.067 4.417 4.350 -0.000 0.000 0.198 95 E C 0.895 177.465 176.600 -0.049 0.000 1.024 95 E CA 0.326 56.696 56.400 -0.049 0.000 0.861 95 E CB -0.061 29.613 29.700 -0.043 0.000 0.788 95 E HN 0.388 nan 8.360 nan 0.000 0.521 96 K N 1.954 122.312 120.400 -0.070 0.000 2.401 96 K HA -0.047 4.273 4.320 -0.000 0.000 0.278 96 K C -0.444 176.133 176.600 -0.039 0.000 1.018 96 K CA -0.181 56.070 56.287 -0.060 0.000 0.981 96 K CB 0.454 32.902 32.500 -0.088 0.000 0.933 96 K HN -0.135 nan 8.250 nan 0.000 0.477 97 D N 4.014 124.399 120.400 -0.024 0.000 2.352 97 D HA 0.067 4.707 4.640 -0.000 0.000 0.245 97 D C 0.112 176.410 176.300 -0.003 0.000 1.224 97 D CA 0.096 54.090 54.000 -0.011 0.000 0.879 97 D CB 0.581 41.376 40.800 -0.009 0.000 1.057 97 D HN 0.485 nan 8.370 nan 0.000 0.491 98 R N 1.637 122.141 120.500 0.007 0.000 2.388 98 R HA 0.109 4.449 4.340 -0.000 0.000 0.247 98 R C 0.605 176.918 176.300 0.023 0.000 0.931 98 R CA -0.234 55.880 56.100 0.022 0.000 1.082 98 R CB 0.336 30.664 30.300 0.047 0.000 1.135 98 R HN 0.407 nan 8.270 nan 0.000 0.525 99 S N -0.208 115.501 115.700 0.015 0.000 2.687 99 S HA 0.501 4.971 4.470 -0.000 0.000 0.283 99 S C -0.122 174.484 174.600 0.010 0.000 1.170 99 S CA -0.758 57.450 58.200 0.013 0.000 1.008 99 S CB 1.394 64.601 63.200 0.011 0.000 1.026 99 S HN 0.057 nan 8.310 nan 0.000 0.541 100 L N 1.689 122.917 121.223 0.009 0.000 2.356 100 L HA 0.515 4.855 4.340 -0.000 0.000 0.277 100 L C -0.767 176.106 176.870 0.005 0.000 0.996 100 L CA -0.861 53.983 54.840 0.007 0.000 0.822 100 L CB 1.797 43.860 42.059 0.007 0.000 1.256 100 L HN 0.653 nan 8.230 nan 0.000 0.413 101 D N 2.307 122.709 120.400 0.003 0.000 2.354 101 D HA 0.644 5.284 4.640 -0.000 0.000 0.247 101 D C -0.912 175.389 176.300 0.002 0.000 1.138 101 D CA 0.136 54.138 54.000 0.003 0.000 0.958 101 D CB 1.436 42.237 40.800 0.002 0.000 1.144 101 D HN 0.102 nan 8.370 nan 0.000 0.458 102 L N 1.733 122.957 121.223 0.002 0.000 2.676 102 L HA 0.278 4.618 4.340 -0.000 0.000 0.262 102 L C -1.567 175.304 176.870 0.001 0.000 0.932 102 L CA -0.650 54.190 54.840 0.001 0.000 0.932 102 L CB 1.372 43.431 42.059 0.001 0.000 1.355 102 L HN 0.212 nan 8.230 nan 0.000 0.421 103 N N 3.014 121.714 118.700 -0.000 0.000 2.407 103 N HA 0.028 4.768 4.740 -0.000 0.000 0.250 103 N C 0.609 176.118 175.510 -0.001 0.000 1.236 103 N CA 0.061 53.111 53.050 -0.000 0.000 0.879 103 N CB 0.648 39.134 38.487 -0.001 0.000 1.088 103 N HN 0.574 nan 8.380 nan 0.000 0.450 104 D N 1.831 122.230 120.400 -0.000 0.000 2.117 104 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 104 D C 1.247 177.546 176.300 -0.002 0.000 0.987 104 D CA 1.343 55.342 54.000 -0.000 0.000 0.829 104 D CB 0.220 41.020 40.800 0.000 0.000 0.961 104 D HN 0.500 nan 8.370 nan 0.000 0.460 105 K N 0.657 121.055 120.400 -0.002 0.000 2.026 105 K HA -0.139 4.180 4.320 -0.000 0.000 0.208 105 K C 2.136 178.733 176.600 -0.005 0.000 1.048 105 K CA 0.889 57.174 56.287 -0.003 0.000 0.929 105 K CB -0.067 32.431 32.500 -0.003 0.000 0.713 105 K HN 0.113 nan 8.250 nan 0.000 0.439 106 E N 0.658 120.856 120.200 -0.004 0.000 2.077 106 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 106 E C 2.180 178.777 176.600 -0.006 0.000 0.989 106 E CA 1.046 57.443 56.400 -0.005 0.000 0.800 106 E CB 0.115 29.814 29.700 -0.003 0.000 0.746 106 E HN 0.151 nan 8.360 nan 0.000 0.452 107 R N 0.276 120.774 120.500 -0.005 0.000 2.075 107 R HA -0.161 4.179 4.340 -0.000 0.000 0.232 107 R C 2.268 178.563 176.300 -0.008 0.000 1.126 107 R CA 1.710 57.807 56.100 -0.005 0.000 0.963 107 R CB 0.001 30.299 30.300 -0.003 0.000 0.858 107 R HN 0.224 nan 8.270 nan 0.000 0.435 108 Q N 0.212 120.007 119.800 -0.008 0.000 2.124 108 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 108 Q C 2.083 178.073 176.000 -0.018 0.000 0.977 108 Q CA 1.156 56.952 55.803 -0.012 0.000 0.850 108 Q CB -0.125 28.608 28.738 -0.009 0.000 0.901 108 Q HN 0.236 nan 8.270 nan 0.000 0.429 109 L N 0.747 121.960 121.223 -0.015 0.000 2.083 109 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 109 L C 2.106 178.962 176.870 -0.023 0.000 1.083 109 L CA 2.054 56.883 54.840 -0.019 0.000 0.752 109 L CB -0.847 41.204 42.059 -0.013 0.000 0.899 109 L HN 0.114 nan 8.230 nan 0.000 0.433 110 A N -1.239 121.569 122.820 -0.019 0.000 1.930 110 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 110 A C 2.249 179.817 177.584 -0.027 0.000 1.175 110 A CA 1.790 53.815 52.037 -0.019 0.000 0.627 110 A CB -0.973 18.020 19.000 -0.012 0.000 0.815 110 A HN 0.306 nan 8.150 nan 0.000 0.443 111 V N -0.006 119.891 119.914 -0.029 0.000 2.295 111 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 111 V C 2.617 178.672 176.094 -0.065 0.000 1.049 111 V CA 2.283 64.561 62.300 -0.036 0.000 1.024 111 V CB -0.838 30.969 31.823 -0.027 0.000 0.648 111 V HN 0.536 nan 8.190 nan 0.000 0.447 112 R N -0.041 120.418 120.500 -0.070 0.000 2.091 112 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 112 R C 2.665 178.896 176.300 -0.116 0.000 1.136 112 R CA 1.679 57.715 56.100 -0.106 0.000 0.959 112 R CB -0.609 29.645 30.300 -0.076 0.000 0.856 112 R HN 0.466 nan 8.270 nan 0.000 0.437 113 S N 0.148 115.805 115.700 -0.072 0.000 2.383 113 S HA -0.093 4.377 4.470 -0.000 0.000 0.227 113 S C 1.991 176.554 174.600 -0.061 0.000 1.026 113 S CA 1.129 59.295 58.200 -0.057 0.000 0.981 113 S CB -0.087 63.094 63.200 -0.032 0.000 0.818 113 S HN 0.453 nan 8.310 nan 0.000 0.472 114 A N 0.937 123.723 122.820 -0.058 0.000 1.968 114 A HA 0.101 4.421 4.320 -0.000 0.000 0.217 114 A C 2.044 179.584 177.584 -0.072 0.000 1.169 114 A CA 1.102 53.112 52.037 -0.045 0.000 0.638 114 A CB -0.664 18.318 19.000 -0.031 0.000 0.812 114 A HN 0.509 nan 8.150 nan 0.000 0.446 115 L N -0.188 120.949 121.223 -0.142 0.000 2.017 115 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 115 L C 2.813 179.462 176.870 -0.367 0.000 1.073 115 L CA 2.021 56.693 54.840 -0.279 0.000 0.745 115 L CB -0.971 40.823 42.059 -0.442 0.000 0.894 115 L HN 0.369 nan 8.230 nan 0.000 0.432 116 A N -0.952 121.697 122.820 -0.285 0.000 1.972 116 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 116 A C 2.362 179.943 177.584 -0.004 0.000 1.169 116 A CA 1.573 53.528 52.037 -0.136 0.000 0.635 116 A CB -0.918 18.035 19.000 -0.078 0.000 0.810 116 A HN 0.473 nan 8.150 nan 0.000 0.446 117 A N -1.288 121.526 122.820 -0.012 0.000 2.121 117 A HA -0.002 4.318 4.320 -0.000 0.000 0.218 117 A C 2.090 179.705 177.584 0.053 0.000 1.154 117 A CA 1.870 53.923 52.037 0.026 0.000 0.679 117 A CB -0.917 18.094 19.000 0.018 0.000 0.795 117 A HN 0.391 nan 8.150 nan 0.000 0.458 118 T N -0.237 114.358 114.554 0.068 0.000 3.035 118 T HA 0.133 4.483 4.350 -0.000 0.000 0.268 118 T C 1.767 176.561 174.700 0.156 0.000 1.109 118 T CA 1.078 63.247 62.100 0.115 0.000 1.119 118 T CB -0.124 68.875 68.868 0.217 0.000 0.900 118 T HN 0.539 nan 8.240 nan 0.000 0.503 119 A N 0.812 123.755 122.820 0.206 0.000 2.275 119 A HA 0.143 4.463 4.320 -0.000 0.000 0.212 119 A C 0.842 178.480 177.584 0.090 0.000 1.201 119 A CA -0.038 52.100 52.037 0.169 0.000 0.843 119 A CB 0.128 19.287 19.000 0.265 0.000 0.873 119 A HN 0.273 nan 8.150 nan 0.000 0.492 120 D N 0.327 120.777 120.400 0.083 0.000 2.485 120 D HA 0.532 5.172 4.640 -0.000 0.000 0.229 120 D C 1.214 177.569 176.300 0.092 0.000 1.101 120 D CA 0.361 54.406 54.000 0.075 0.000 0.906 120 D CB 1.084 41.924 40.800 0.067 0.000 1.019 120 D HN 0.090 nan 8.370 nan 0.000 0.516 121 A N 4.209 127.094 122.820 0.108 0.000 1.940 121 A HA -0.253 4.066 4.320 -0.000 0.000 0.221 121 A C 1.724 179.432 177.584 0.208 0.000 1.190 121 A CA 1.637 53.791 52.037 0.194 0.000 0.647 121 A CB -0.206 18.917 19.000 0.205 0.000 0.821 121 A HN 0.621 nan 8.150 nan 0.000 0.457 122 D N -0.281 120.192 120.400 0.123 0.000 2.117 122 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 122 D C 2.010 178.369 176.300 0.099 0.000 0.987 122 D CA 1.230 55.284 54.000 0.089 0.000 0.829 122 D CB -0.264 40.570 40.800 0.057 0.000 0.961 122 D HN 0.476 nan 8.370 nan 0.000 0.460 123 L N 0.780 122.062 121.223 0.098 0.000 2.027 123 L HA -0.149 4.191 4.340 -0.000 0.000 0.206 123 L C 2.676 179.629 176.870 0.138 0.000 1.074 123 L CA 0.664 55.560 54.840 0.094 0.000 0.745 123 L CB -0.308 41.796 42.059 0.075 0.000 0.898 123 L HN -0.083 nan 8.230 nan 0.000 0.433 124 V N 0.113 120.129 119.914 0.171 0.000 2.380 124 V HA -0.341 3.779 4.120 -0.000 0.000 0.251 124 V C 2.649 178.974 176.094 0.386 0.000 1.063 124 V CA 1.922 64.365 62.300 0.238 0.000 1.055 124 V CB -0.876 31.023 31.823 0.126 0.000 0.657 124 V HN 0.524 nan 8.190 nan 0.000 0.455 125 A N -0.735 122.282 122.820 0.330 0.000 1.968 125 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 125 A C 2.007 179.654 177.584 0.104 0.000 1.169 125 A CA 1.522 53.672 52.037 0.188 0.000 0.638 125 A CB -0.414 18.590 19.000 0.006 0.000 0.812 125 A HN 0.525 nan 8.150 nan 0.000 0.446 126 D N -0.561 119.896 120.400 0.095 0.000 2.178 126 D HA -0.116 4.524 4.640 -0.000 0.000 0.202 126 D C 2.020 178.351 176.300 0.051 0.000 0.974 126 D CA 0.898 54.931 54.000 0.054 0.000 0.841 126 D CB -0.270 40.559 40.800 0.047 0.000 0.953 126 D HN 0.478 nan 8.370 nan 0.000 0.478 127 R N -0.190 120.364 120.500 0.090 0.000 2.152 127 R HA -0.109 4.231 4.340 -0.000 0.000 0.232 127 R C 1.310 177.587 176.300 -0.038 0.000 1.117 127 R CA 1.601 57.734 56.100 0.055 0.000 0.981 127 R CB 0.141 30.527 30.300 0.144 0.000 0.870 127 R HN 0.304 nan 8.270 nan 0.000 0.451 128 G N -1.431 107.364 108.800 -0.008 0.000 2.480 128 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.193 128 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.193 128 G C -0.517 174.357 174.900 -0.044 0.000 1.004 128 G CA -0.055 45.000 45.100 -0.074 0.000 0.696 128 G HN 0.484 nan 8.290 nan 0.000 0.478 129 H N 1.977 121.118 119.070 0.118 0.000 3.038 129 H HA 0.429 4.985 4.556 -0.000 0.000 0.338 129 H C 0.098 175.577 175.328 0.251 0.000 1.041 129 H CA 0.724 56.881 56.048 0.183 0.000 1.394 129 H CB 0.627 30.511 29.762 0.205 0.000 1.357 129 H HN 0.137 nan 8.280 nan 0.000 0.600 130 E N 3.334 123.734 120.200 0.332 0.000 2.191 130 E HA 0.370 4.720 4.350 -0.000 0.000 0.278 130 E C -0.721 176.094 176.600 0.358 0.000 0.972 130 E CA -0.547 55.961 56.400 0.180 0.000 0.804 130 E CB 1.467 31.212 29.700 0.075 0.000 1.110 130 E HN 0.552 nan 8.360 nan 0.000 0.394 131 F N -1.149 118.812 119.950 0.017 0.000 2.765 131 F HA 0.295 4.822 4.527 -0.000 0.000 0.313 131 F C -0.770 175.033 175.800 0.004 0.000 1.136 131 F CA -0.934 57.069 58.000 0.005 0.000 0.952 131 F CB 0.993 39.986 39.000 -0.013 0.000 1.268 131 F HN 0.065 nan 8.300 nan 0.000 0.441 132 D N 1.913 122.384 120.400 0.119 0.000 2.755 132 D HA 0.141 4.781 4.640 -0.000 0.000 0.257 132 D C -0.218 176.149 176.300 0.111 0.000 1.291 132 D CA 0.025 54.046 54.000 0.035 0.000 0.836 132 D CB 0.652 41.468 40.800 0.027 0.000 1.059 132 D HN 0.558 nan 8.370 nan 0.000 0.486 133 R N 0.523 121.186 120.500 0.270 0.000 2.720 133 R HA 0.219 4.559 4.340 -0.000 0.000 0.272 133 R C -0.022 176.420 176.300 0.237 0.000 0.991 133 R CA -0.440 55.795 56.100 0.224 0.000 1.010 133 R CB 1.577 31.986 30.300 0.183 0.000 1.141 133 R HN -0.247 nan 8.270 nan 0.000 0.494 134 D N 0.874 121.360 120.400 0.144 0.000 2.525 134 D HA 0.025 4.665 4.640 -0.000 0.000 0.248 134 D C -0.378 175.988 176.300 0.110 0.000 1.000 134 D CA 0.708 54.782 54.000 0.124 0.000 0.923 134 D CB 0.428 41.275 40.800 0.078 0.000 1.101 134 D HN 0.518 nan 8.370 nan 0.000 0.493 135 E N 0.675 120.923 120.200 0.080 0.000 2.343 135 E HA 0.455 4.805 4.350 -0.000 0.000 0.269 135 E C -0.683 175.919 176.600 0.004 0.000 1.047 135 E CA -0.253 56.175 56.400 0.047 0.000 0.874 135 E CB 2.612 32.349 29.700 0.061 0.000 1.033 135 E HN -0.240 nan 8.360 nan 0.000 0.409 136 V N 3.411 123.314 119.914 -0.019 0.000 3.023 136 V HA 0.299 4.419 4.120 -0.000 0.000 0.294 136 V C -2.425 173.645 176.094 -0.040 0.000 1.324 136 V CA -1.702 60.557 62.300 -0.068 0.000 0.979 136 V CB 2.510 34.268 31.823 -0.109 0.000 1.093 136 V HN 0.622 nan 8.190 nan 0.000 0.434 137 P HA 0.229 nan 4.420 nan 0.000 0.274 137 P C -0.697 176.576 177.300 -0.046 0.000 1.260 137 P CA -0.030 63.069 63.100 -0.001 0.000 0.793 137 P CB 0.897 32.739 31.700 0.237 0.000 1.048 138 V N 1.135 121.005 119.914 -0.075 0.000 2.406 138 V HA 0.129 4.249 4.120 -0.000 0.000 0.272 138 V C 0.534 176.617 176.094 -0.017 0.000 1.043 138 V CA -0.332 61.902 62.300 -0.110 0.000 0.915 138 V CB 1.160 32.841 31.823 -0.236 0.000 0.988 138 V HN 0.218 nan 8.190 nan 0.000 0.466 139 V N 6.250 126.190 119.914 0.042 0.000 2.435 139 V HA 0.583 4.703 4.120 -0.000 0.000 0.290 139 V C -0.054 176.111 176.094 0.118 0.000 1.030 139 V CA -0.395 61.949 62.300 0.073 0.000 0.881 139 V CB 1.837 33.677 31.823 0.029 0.000 0.983 139 V HN 0.603 nan 8.190 nan 0.000 0.445 140 V N 2.954 122.906 119.914 0.064 0.000 2.962 140 V HA 0.503 4.623 4.120 -0.000 0.000 0.313 140 V C 0.175 176.327 176.094 0.097 0.000 1.099 140 V CA -0.752 61.595 62.300 0.079 0.000 0.971 140 V CB 2.773 34.574 31.823 -0.036 0.000 1.028 140 V HN 1.002 nan 8.190 nan 0.000 0.430 141 S N 0.910 116.681 115.700 0.118 0.000 2.560 141 S HA 0.036 4.506 4.470 -0.000 0.000 0.284 141 S C 0.658 175.347 174.600 0.148 0.000 1.327 141 S CA -0.287 57.979 58.200 0.110 0.000 1.055 141 S CB 0.372 63.631 63.200 0.098 0.000 0.868 141 S HN 0.739 nan 8.310 nan 0.000 0.506 142 D N 1.150 121.623 120.400 0.121 0.000 2.357 142 D HA -0.116 4.524 4.640 -0.000 0.000 0.216 142 D C 0.722 177.106 176.300 0.140 0.000 0.973 142 D CA 0.901 54.982 54.000 0.135 0.000 0.912 142 D CB -0.238 40.618 40.800 0.093 0.000 0.900 142 D HN 0.628 nan 8.370 nan 0.000 0.501 143 D N -0.159 120.318 120.400 0.128 0.000 2.378 143 D HA -0.125 4.515 4.640 -0.000 0.000 0.222 143 D C 1.657 178.027 176.300 0.116 0.000 0.980 143 D CA 0.041 54.099 54.000 0.097 0.000 0.907 143 D CB -0.242 40.606 40.800 0.079 0.000 0.899 143 D HN 0.249 nan 8.370 nan 0.000 0.527 144 F N 2.219 122.193 119.950 0.040 0.000 2.171 144 F HA -0.151 4.376 4.527 -0.000 0.000 0.300 144 F C 2.059 177.870 175.800 0.018 0.000 1.090 144 F CA 1.254 59.277 58.000 0.038 0.000 1.293 144 F CB 0.077 39.117 39.000 0.067 0.000 1.013 144 F HN -0.131 nan 8.300 nan 0.000 0.486 145 E N -0.179 120.031 120.200 0.017 0.000 2.160 145 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 145 E C 1.517 178.032 176.600 -0.142 0.000 0.991 145 E CA 1.343 57.698 56.400 -0.075 0.000 0.810 145 E CB -0.332 29.388 29.700 0.034 0.000 0.742 145 E HN 0.527 nan 8.360 nan 0.000 0.466 146 D N 0.449 120.789 120.400 -0.100 0.000 2.363 146 D HA 0.002 4.642 4.640 -0.000 0.000 0.220 146 D C 0.844 177.063 176.300 -0.136 0.000 0.994 146 D CA 0.275 54.220 54.000 -0.091 0.000 0.890 146 D CB 0.121 40.895 40.800 -0.043 0.000 0.906 146 D HN 0.131 nan 8.370 nan 0.000 0.530 147 L N 0.277 121.361 121.223 -0.231 0.000 2.482 147 L HA -0.015 4.325 4.340 -0.000 0.000 0.273 147 L C 1.499 178.241 176.870 -0.214 0.000 1.228 147 L CA -0.189 54.507 54.840 -0.240 0.000 0.827 147 L CB 1.242 43.074 42.059 -0.378 0.000 1.099 147 L HN -0.193 nan 8.230 nan 0.000 0.494 148 V N -0.948 118.871 119.914 -0.158 0.000 3.141 148 V HA 0.098 4.218 4.120 -0.000 0.000 0.225 148 V C 0.263 176.288 176.094 -0.116 0.000 1.352 148 V CA 0.137 62.360 62.300 -0.128 0.000 1.316 148 V CB 0.452 32.223 31.823 -0.087 0.000 1.126 148 V HN 0.563 nan 8.190 nan 0.000 0.493 149 K N 1.364 121.706 120.400 -0.097 0.000 2.276 149 K HA 0.322 4.642 4.320 -0.000 0.000 0.283 149 K C 1.082 177.631 176.600 -0.085 0.000 1.044 149 K CA 0.059 56.299 56.287 -0.077 0.000 0.944 149 K CB 1.269 33.737 32.500 -0.054 0.000 1.012 149 K HN 0.163 nan 8.250 nan 0.000 0.472 150 T N 2.302 116.812 114.554 -0.074 0.000 2.720 150 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 150 T C 1.607 176.284 174.700 -0.038 0.000 1.037 150 T CA 1.436 63.495 62.100 -0.069 0.000 1.144 150 T CB 0.092 68.930 68.868 -0.050 0.000 0.864 150 T HN 0.486 nan 8.240 nan 0.000 0.444 151 Q N 0.652 120.436 119.800 -0.027 0.000 2.234 151 Q HA -0.128 4.212 4.340 -0.000 0.000 0.206 151 Q C 2.160 178.153 176.000 -0.012 0.000 0.980 151 Q CA 1.062 56.856 55.803 -0.014 0.000 0.869 151 Q CB -0.229 28.499 28.738 -0.016 0.000 0.912 151 Q HN 0.645 nan 8.270 nan 0.000 0.436 152 E N 0.031 120.218 120.200 -0.022 0.000 2.268 152 E HA -0.100 4.250 4.350 -0.000 0.000 0.195 152 E C 1.885 178.496 176.600 0.019 0.000 0.995 152 E CA 0.557 56.950 56.400 -0.011 0.000 0.836 152 E CB 0.302 29.983 29.700 -0.032 0.000 0.763 152 E HN 0.107 nan 8.360 nan 0.000 0.491 153 V N 0.109 120.031 119.914 0.015 0.000 2.788 153 V HA -0.149 3.971 4.120 -0.000 0.000 0.251 153 V C 2.135 178.300 176.094 0.118 0.000 1.068 153 V CA 0.735 63.091 62.300 0.093 0.000 1.090 153 V CB 0.129 31.964 31.823 0.019 0.000 0.710 153 V HN 0.124 nan 8.190 nan 0.000 0.467 154 V N -0.125 119.830 119.914 0.069 0.000 2.261 154 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 154 V C 2.599 178.696 176.094 0.006 0.000 1.047 154 V CA 2.406 64.744 62.300 0.063 0.000 1.015 154 V CB -0.807 31.021 31.823 0.007 0.000 0.642 154 V HN 0.541 nan 8.190 nan 0.000 0.446 155 S N 0.110 115.808 115.700 -0.003 0.000 2.359 155 S HA -0.244 4.226 4.470 -0.000 0.000 0.223 155 S C 1.919 176.534 174.600 0.025 0.000 1.039 155 S CA 2.133 60.328 58.200 -0.008 0.000 1.042 155 S CB -0.551 62.651 63.200 0.004 0.000 0.915 155 S HN 0.455 nan 8.310 nan 0.000 0.439 156 L N 1.904 123.168 121.223 0.069 0.000 2.012 156 L HA -0.051 4.289 4.340 -0.000 0.000 0.210 156 L C 1.951 178.865 176.870 0.074 0.000 1.073 156 L CA 1.701 56.596 54.840 0.091 0.000 0.748 156 L CB -0.796 41.360 42.059 0.161 0.000 0.891 156 L HN 0.318 nan 8.230 nan 0.000 0.431 157 L N -0.815 120.475 121.223 0.111 0.000 2.131 157 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 157 L C 2.490 179.419 176.870 0.098 0.000 1.092 157 L CA 1.369 56.281 54.840 0.121 0.000 0.759 157 L CB -0.619 41.578 42.059 0.230 0.000 0.903 157 L HN 0.387 nan 8.230 nan 0.000 0.435 158 E N 0.298 120.530 120.200 0.053 0.000 2.107 158 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 158 E C 2.330 178.943 176.600 0.022 0.000 0.982 158 E CA 1.010 57.421 56.400 0.017 0.000 0.809 158 E CB -0.134 29.509 29.700 -0.097 0.000 0.756 158 E HN 0.477 nan 8.360 nan 0.000 0.459 159 A N 1.146 123.976 122.820 0.017 0.000 2.015 159 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 159 A C 1.983 179.568 177.584 0.002 0.000 1.163 159 A CA 0.862 52.911 52.037 0.020 0.000 0.646 159 A CB -0.333 18.688 19.000 0.034 0.000 0.806 159 A HN 0.141 nan 8.150 nan 0.000 0.448 160 L N -0.301 120.906 121.223 -0.028 0.000 2.629 160 L HA 0.050 4.390 4.340 -0.000 0.000 0.230 160 L C -0.348 176.490 176.870 -0.053 0.000 1.151 160 L CA -0.035 54.739 54.840 -0.111 0.000 0.924 160 L CB -0.421 41.525 42.059 -0.190 0.000 1.137 160 L HN 0.351 nan 8.230 nan 0.000 0.457 161 D N 0.076 120.486 120.400 0.017 0.000 2.701 161 D HA -0.189 4.451 4.640 -0.000 0.000 0.235 161 D C 0.789 177.145 176.300 0.093 0.000 1.155 161 D CA 0.680 54.716 54.000 0.061 0.000 0.649 161 D CB -0.876 39.957 40.800 0.056 0.000 1.050 161 D HN 0.211 nan 8.370 nan 0.000 0.425 162 V N -0.622 119.343 119.914 0.085 0.000 3.382 162 V HA -0.027 4.093 4.120 -0.000 0.000 0.296 162 V C 1.656 177.813 176.094 0.106 0.000 1.529 162 V CA 0.469 62.813 62.300 0.073 0.000 1.048 162 V CB 0.464 32.252 31.823 -0.058 0.000 0.878 162 V HN 0.336 nan 8.190 nan 0.000 0.442 163 H N 1.268 120.371 119.070 0.054 0.000 2.456 163 H HA 0.004 4.560 4.556 -0.000 0.000 0.296 163 H C 2.046 177.418 175.328 0.072 0.000 1.079 163 H CA 1.905 57.992 56.048 0.065 0.000 1.322 163 H CB 0.167 29.963 29.762 0.056 0.000 1.388 163 H HN 0.443 nan 8.280 nan 0.000 0.538 164 A N 0.159 123.002 122.820 0.039 0.000 2.032 164 A HA -0.231 4.089 4.320 -0.000 0.000 0.221 164 A C 2.106 179.668 177.584 -0.036 0.000 1.165 164 A CA 1.975 54.010 52.037 -0.003 0.000 0.645 164 A CB -0.576 18.464 19.000 0.066 0.000 0.807 164 A HN 0.610 nan 8.150 nan 0.000 0.453 165 D N -0.352 120.051 120.400 0.003 0.000 2.183 165 D HA -0.049 4.591 4.640 -0.000 0.000 0.203 165 D C 1.657 177.941 176.300 -0.027 0.000 0.969 165 D CA 0.921 54.947 54.000 0.043 0.000 0.842 165 D CB -0.182 40.685 40.800 0.111 0.000 0.957 165 D HN 0.512 nan 8.370 nan 0.000 0.484 166 I N 0.285 120.778 120.570 -0.129 0.000 2.546 166 I HA -0.167 4.003 4.170 -0.000 0.000 0.255 166 I C 1.452 177.477 176.117 -0.154 0.000 1.163 166 I CA 0.717 61.933 61.300 -0.141 0.000 1.457 166 I CB -0.093 37.783 38.000 -0.206 0.000 1.092 166 I HN -0.068 nan 8.210 nan 0.000 0.434 167 D N 0.583 120.855 120.400 -0.213 0.000 2.178 167 D HA -0.157 4.483 4.640 -0.000 0.000 0.202 167 D C 2.191 178.464 176.300 -0.044 0.000 0.974 167 D CA 0.848 54.784 54.000 -0.106 0.000 0.841 167 D CB -0.176 40.580 40.800 -0.073 0.000 0.953 167 D HN 0.213 nan 8.370 nan 0.000 0.478 168 R N 0.562 121.040 120.500 -0.037 0.000 2.066 168 R HA -0.017 4.323 4.340 -0.000 0.000 0.232 168 R C 1.786 178.079 176.300 -0.012 0.000 1.131 168 R CA 1.374 57.465 56.100 -0.015 0.000 0.955 168 R CB -0.102 30.195 30.300 -0.005 0.000 0.851 168 R HN 0.071 nan 8.270 nan 0.000 0.432 169 A N 0.230 123.044 122.820 -0.011 0.000 2.235 169 A HA -0.061 4.259 4.320 -0.000 0.000 0.208 169 A C 0.768 178.351 177.584 -0.000 0.000 1.172 169 A CA 0.703 52.739 52.037 -0.001 0.000 0.786 169 A CB -0.070 18.938 19.000 0.013 0.000 0.804 169 A HN 0.325 nan 8.150 nan 0.000 0.479 170 D N 1.028 121.424 120.400 -0.007 0.000 2.870 170 D HA 0.165 4.805 4.640 -0.000 0.000 0.241 170 D C -0.505 175.798 176.300 0.004 0.000 1.234 170 D CA 0.182 54.181 54.000 -0.002 0.000 0.844 170 D CB -0.413 40.386 40.800 -0.002 0.000 1.051 170 D HN 0.534 nan 8.370 nan 0.000 0.469 171 E N -0.210 119.995 120.200 0.009 0.000 2.294 171 E HA 0.218 4.568 4.350 -0.000 0.000 0.272 171 E C -0.623 175.997 176.600 0.033 0.000 0.896 171 E CA -0.694 55.718 56.400 0.020 0.000 0.802 171 E CB 1.397 31.107 29.700 0.017 0.000 1.267 171 E HN 0.112 nan 8.360 nan 0.000 0.406 172 T N 0.105 114.691 114.554 0.055 0.000 2.922 172 T HA 0.426 4.776 4.350 -0.000 0.000 0.285 172 T C -0.083 174.697 174.700 0.133 0.000 1.005 172 T CA -0.934 61.228 62.100 0.103 0.000 1.061 172 T CB 1.848 70.794 68.868 0.131 0.000 1.007 172 T HN 0.276 nan 8.240 nan 0.000 0.502 173 K N 1.963 122.442 120.400 0.131 0.000 2.244 173 K HA 0.475 4.795 4.320 -0.000 0.000 0.260 173 K C -1.027 175.601 176.600 0.047 0.000 0.951 173 K CA -0.882 55.449 56.287 0.074 0.000 0.826 173 K CB 1.048 33.569 32.500 0.036 0.000 1.108 173 K HN 0.679 nan 8.250 nan 0.000 0.433 174 I N 5.436 125.985 120.570 -0.035 0.000 2.287 174 I HA 0.116 4.286 4.170 -0.000 0.000 0.290 174 I C 0.040 176.081 176.117 -0.125 0.000 1.069 174 I CA -0.535 60.647 61.300 -0.196 0.000 1.237 174 I CB 0.880 38.742 38.000 -0.230 0.000 1.418 174 I HN 0.503 nan 8.210 nan 0.000 0.481 175 K N 4.490 124.819 120.400 -0.118 0.000 2.440 175 K HA 0.282 4.602 4.320 -0.000 0.000 0.270 175 K C 0.275 176.832 176.600 -0.072 0.000 0.980 175 K CA -0.264 55.978 56.287 -0.074 0.000 0.953 175 K CB 0.472 32.936 32.500 -0.061 0.000 0.925 175 K HN 0.650 nan 8.250 nan 0.000 0.497 176 A N 1.540 124.330 122.820 -0.049 0.000 2.327 176 A HA 0.662 4.982 4.320 -0.000 0.000 0.283 176 A C 0.484 178.044 177.584 -0.040 0.000 1.127 176 A CA 0.415 52.426 52.037 -0.042 0.000 0.810 176 A CB 0.329 19.311 19.000 -0.030 0.000 1.066 176 A HN 0.820 nan 8.150 nan 0.000 0.492 177 G N 0.318 109.094 108.800 -0.039 0.000 2.525 177 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.685 177 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.685 177 G C -0.030 174.846 174.900 -0.039 0.000 1.290 177 G CA -0.056 45.023 45.100 -0.035 0.000 0.915 177 G HN 0.758 nan 8.290 nan 0.000 0.548 178 Q N 0.007 119.787 119.800 -0.034 0.000 2.373 178 Q HA 0.165 4.505 4.340 -0.000 0.000 0.206 178 Q C 2.393 178.370 176.000 -0.038 0.000 0.942 178 Q CA 0.719 56.501 55.803 -0.035 0.000 0.953 178 Q CB 0.040 28.761 28.738 -0.029 0.000 1.022 178 Q HN 0.910 nan 8.270 nan 0.000 0.502 179 G N 0.436 109.211 108.800 -0.042 0.000 2.450 179 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.220 179 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.220 179 G C 1.396 176.271 174.900 -0.042 0.000 1.130 179 G CA 1.002 46.077 45.100 -0.041 0.000 0.760 179 G HN 0.368 nan 8.290 nan 0.000 0.557 180 S N 0.958 116.625 115.700 -0.054 0.000 2.374 180 S HA -0.077 4.393 4.470 -0.000 0.000 0.227 180 S C 2.670 177.247 174.600 -0.039 0.000 1.037 180 S CA 1.783 59.946 58.200 -0.062 0.000 1.024 180 S CB -0.477 62.674 63.200 -0.081 0.000 0.861 180 S HN 0.596 nan 8.310 nan 0.000 0.456 181 A N 0.921 123.721 122.820 -0.033 0.000 2.125 181 A HA 0.042 4.362 4.320 -0.000 0.000 0.219 181 A C 1.973 179.546 177.584 -0.018 0.000 1.156 181 A CA 0.936 52.959 52.037 -0.023 0.000 0.671 181 A CB -0.304 18.682 19.000 -0.022 0.000 0.794 181 A HN 0.663 nan 8.150 nan 0.000 0.459 182 R N -1.621 118.866 120.500 -0.022 0.000 2.546 182 R HA 0.323 4.663 4.340 -0.000 0.000 0.320 182 R C 0.900 177.194 176.300 -0.010 0.000 1.021 182 R CA 0.411 56.500 56.100 -0.019 0.000 1.088 182 R CB 0.225 30.507 30.300 -0.030 0.000 1.278 182 R HN 0.563 nan 8.270 nan 0.000 0.557 183 G N 2.038 110.836 108.800 -0.003 0.000 2.132 183 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.234 183 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.234 183 G C 0.281 175.194 174.900 0.022 0.000 0.989 183 G CA -0.345 44.764 45.100 0.014 0.000 0.676 183 G HN 0.326 nan 8.290 nan 0.000 0.522 184 R N -0.091 120.411 120.500 0.002 0.000 2.997 184 R HA 0.306 4.646 4.340 -0.000 0.000 0.358 184 R C 1.521 177.806 176.300 -0.025 0.000 1.191 184 R CA -0.047 56.056 56.100 0.005 0.000 1.113 184 R CB 0.475 30.770 30.300 -0.009 0.000 1.433 184 R HN 0.333 nan 8.270 nan 0.000 0.584 185 K N 0.380 120.752 120.400 -0.047 0.000 2.031 185 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 185 K C -0.122 176.294 176.600 -0.306 0.000 1.049 185 K CA 1.336 57.493 56.287 -0.218 0.000 0.939 185 K CB 0.206 32.506 32.500 -0.334 0.000 0.717 185 K HN 0.079 nan 8.250 nan 0.000 0.438 186 Y N -0.083 120.214 120.300 -0.005 0.000 2.488 186 Y HA 0.345 4.895 4.550 -0.000 0.000 0.325 186 Y C 0.029 175.926 175.900 -0.005 0.000 1.204 186 Y CA -0.848 57.250 58.100 -0.004 0.000 1.229 186 Y CB 1.334 39.793 38.460 -0.002 0.000 1.274 186 Y HN 0.065 nan 8.280 nan 0.000 0.493 187 R N 0.744 121.352 120.500 0.180 0.000 2.690 187 R HA 0.721 5.061 4.340 -0.000 0.000 0.269 187 R C -1.973 174.377 176.300 0.083 0.000 1.037 187 R CA -1.042 55.115 56.100 0.094 0.000 0.877 187 R CB 1.676 32.005 30.300 0.048 0.000 1.255 187 R HN 0.834 nan 8.270 nan 0.000 0.467 188 R N 0.920 121.451 120.500 0.050 0.000 2.663 188 R HA 0.598 4.938 4.340 -0.000 0.000 0.267 188 R C -2.794 173.516 176.300 0.017 0.000 1.038 188 R CA -1.991 54.130 56.100 0.035 0.000 0.886 188 R CB 1.346 31.666 30.300 0.033 0.000 1.249 188 R HN 0.525 nan 8.270 nan 0.000 0.463 189 P HA 0.070 nan 4.420 nan 0.000 0.268 189 P C -0.928 176.370 177.300 -0.002 0.000 1.208 189 P CA -0.102 62.990 63.100 -0.013 0.000 0.777 189 P CB 0.593 32.278 31.700 -0.025 0.000 0.875 190 A N 1.756 124.569 122.820 -0.011 0.000 2.289 190 A HA 0.516 4.836 4.320 -0.000 0.000 0.298 190 A C 0.860 178.486 177.584 0.069 0.000 1.208 190 A CA 0.005 52.060 52.037 0.030 0.000 0.845 190 A CB 0.042 19.066 19.000 0.039 0.000 1.125 190 A HN 0.583 nan 8.150 nan 0.000 0.517 191 S N 3.322 119.082 115.700 0.100 0.000 3.997 191 S HA 0.583 5.053 4.470 -0.000 0.000 0.204 191 S C 0.379 175.034 174.600 0.093 0.000 1.001 191 S CA -0.452 57.834 58.200 0.143 0.000 1.662 191 S CB -0.529 62.722 63.200 0.086 0.000 0.765 191 S HN 0.564 nan 8.310 nan 0.000 0.681 192 I N 2.038 122.595 120.570 -0.021 0.000 2.529 192 I HA 0.298 4.468 4.170 -0.000 0.000 0.284 192 I C -0.666 175.280 176.117 -0.285 0.000 1.082 192 I CA -0.492 60.646 61.300 -0.270 0.000 1.406 192 I CB 0.907 38.617 38.000 -0.483 0.000 1.405 192 I HN 0.380 nan 8.210 nan 0.000 0.548 193 L N 7.644 128.620 121.223 -0.410 0.000 2.265 193 L HA 0.470 4.810 4.340 -0.000 0.000 0.289 193 L C -1.154 175.429 176.870 -0.477 0.000 1.033 193 L CA 0.199 54.867 54.840 -0.286 0.000 0.814 193 L CB 0.432 42.346 42.059 -0.242 0.000 1.203 193 L HN 0.207 nan 8.230 nan 0.000 0.423 194 F N 5.074 124.943 119.950 -0.135 0.000 2.405 194 F HA 0.495 5.022 4.527 -0.000 0.000 0.355 194 F C 0.069 175.780 175.800 -0.147 0.000 1.121 194 F CA -0.653 57.263 58.000 -0.140 0.000 1.112 194 F CB 1.492 40.505 39.000 0.020 0.000 1.126 194 F HN 0.104 nan 8.300 nan 0.000 0.481 195 V N 3.399 123.228 119.914 -0.140 0.000 2.313 195 V HA 0.380 4.500 4.120 -0.000 0.000 0.278 195 V C 0.213 176.332 176.094 0.041 0.000 1.017 195 V CA -0.650 61.572 62.300 -0.129 0.000 0.823 195 V CB 0.878 32.445 31.823 -0.426 0.000 1.010 195 V HN 0.919 nan 8.190 nan 0.000 0.443 196 T N 1.045 115.669 114.554 0.118 0.000 2.893 196 T HA 0.425 4.775 4.350 -0.000 0.000 0.281 196 T C 0.929 175.704 174.700 0.125 0.000 1.027 196 T CA 0.181 62.379 62.100 0.163 0.000 0.953 196 T CB 1.833 70.812 68.868 0.186 0.000 1.434 196 T HN 0.398 nan 8.240 nan 0.000 0.597 197 S N -1.502 114.267 115.700 0.115 0.000 2.670 197 S HA 0.144 4.614 4.470 -0.000 0.000 0.241 197 S C 0.943 175.583 174.600 0.067 0.000 1.077 197 S CA 0.036 58.291 58.200 0.091 0.000 0.899 197 S CB -0.170 63.085 63.200 0.092 0.000 0.835 197 S HN 0.656 nan 8.310 nan 0.000 0.481 198 D N 1.223 121.659 120.400 0.060 0.000 2.369 198 D HA 0.217 4.857 4.640 -0.000 0.000 0.231 198 D C 0.086 176.406 176.300 0.032 0.000 0.967 198 D CA 0.777 54.801 54.000 0.041 0.000 0.905 198 D CB 0.345 41.165 40.800 0.033 0.000 1.044 198 D HN 0.560 nan 8.370 nan 0.000 0.487 199 E N 0.166 120.385 120.200 0.032 0.000 2.390 199 E HA 0.403 4.752 4.350 -0.000 0.000 0.277 199 E C -2.810 173.807 176.600 0.028 0.000 0.939 199 E CA -1.968 54.445 56.400 0.021 0.000 0.769 199 E CB 2.402 32.104 29.700 0.005 0.000 1.251 199 E HN -0.213 nan 8.360 nan 0.000 0.450 200 P HA -0.056 nan 4.420 nan 0.000 0.268 200 P C -0.399 176.906 177.300 0.010 0.000 1.208 200 P CA -0.136 62.985 63.100 0.035 0.000 0.777 200 P CB 0.541 32.256 31.700 0.025 0.000 0.875 201 S N 1.504 117.217 115.700 0.022 0.000 2.465 201 S HA 0.024 4.494 4.470 -0.000 0.000 0.307 201 S C 1.120 175.652 174.600 -0.115 0.000 1.187 201 S CA -0.033 58.124 58.200 -0.071 0.000 1.141 201 S CB -0.972 62.194 63.200 -0.057 0.000 1.108 201 S HN 0.360 nan 8.310 nan 0.000 0.525 202 T N 4.991 119.477 114.554 -0.114 0.000 2.833 202 T HA -0.076 4.274 4.350 -0.000 0.000 0.269 202 T C 2.091 176.710 174.700 -0.135 0.000 1.054 202 T CA 1.364 63.404 62.100 -0.100 0.000 1.135 202 T CB -0.327 68.491 68.868 -0.084 0.000 0.869 202 T HN 0.772 nan 8.240 nan 0.000 0.466 203 A N 0.955 123.658 122.820 -0.196 0.000 2.015 203 A HA 0.338 4.658 4.320 -0.000 0.000 0.219 203 A C 2.450 179.893 177.584 -0.235 0.000 1.163 203 A CA 1.501 53.408 52.037 -0.216 0.000 0.646 203 A CB -0.608 18.220 19.000 -0.288 0.000 0.806 203 A HN 0.509 nan 8.150 nan 0.000 0.448 204 A N 0.313 122.946 122.820 -0.312 0.000 2.063 204 A HA 0.090 4.410 4.320 -0.000 0.000 0.211 204 A C 2.072 179.497 177.584 -0.266 0.000 1.177 204 A CA 0.795 52.567 52.037 -0.441 0.000 0.759 204 A CB -0.371 18.004 19.000 -1.042 0.000 0.857 204 A HN 0.630 nan 8.150 nan 0.000 0.468 205 R N 0.298 120.704 120.500 -0.157 0.000 2.133 205 R HA -0.216 4.124 4.340 -0.000 0.000 0.247 205 R C 1.367 177.650 176.300 -0.028 0.000 1.151 205 R CA 2.146 58.213 56.100 -0.055 0.000 0.971 205 R CB -0.742 29.536 30.300 -0.036 0.000 0.866 205 R HN 0.394 nan 8.270 nan 0.000 0.447 206 N N 0.165 118.839 118.700 -0.044 0.000 2.521 206 N HA 0.089 4.829 4.740 -0.000 0.000 0.188 206 N C -0.181 175.326 175.510 -0.005 0.000 1.146 206 N CA -0.002 53.035 53.050 -0.023 0.000 0.893 206 N CB 0.092 38.561 38.487 -0.030 0.000 0.975 206 N HN 0.178 nan 8.380 nan 0.000 0.451 207 L N 1.096 122.321 121.223 0.004 0.000 2.490 207 L HA 0.117 4.457 4.340 -0.000 0.000 0.274 207 L C 0.623 177.525 176.870 0.053 0.000 1.201 207 L CA -0.735 54.130 54.840 0.043 0.000 0.869 207 L CB 0.305 42.416 42.059 0.087 0.000 1.123 207 L HN 0.115 nan 8.230 nan 0.000 0.484 208 A N 3.047 125.891 122.820 0.041 0.000 2.580 208 A HA 0.299 4.619 4.320 -0.000 0.000 0.244 208 A C 1.403 179.014 177.584 0.045 0.000 1.045 208 A CA 0.588 52.641 52.037 0.028 0.000 0.761 208 A CB -0.456 18.551 19.000 0.012 0.000 0.962 208 A HN 1.190 nan 8.150 nan 0.000 0.512 209 G N 1.207 110.031 108.800 0.040 0.000 2.205 209 G HA2 0.046 4.006 3.960 -0.000 0.000 0.269 209 G HA3 0.046 4.006 3.960 -0.000 0.000 0.269 209 G C 0.692 175.639 174.900 0.079 0.000 0.977 209 G CA 0.914 46.044 45.100 0.050 0.000 0.652 209 G HN 2.280 nan 8.290 nan 0.000 0.539 210 A N -0.326 122.560 122.820 0.110 0.000 2.407 210 A HA 0.564 4.884 4.320 -0.000 0.000 0.248 210 A C 0.129 177.801 177.584 0.146 0.000 1.082 210 A CA 0.307 52.455 52.037 0.185 0.000 0.785 210 A CB 0.477 19.648 19.000 0.284 0.000 1.020 210 A HN 0.280 nan 8.150 nan 0.000 0.489 211 D N 0.068 120.570 120.400 0.169 0.000 2.619 211 D HA 0.497 5.137 4.640 -0.000 0.000 0.241 211 D C -0.879 175.523 176.300 0.169 0.000 1.087 211 D CA -0.002 54.066 54.000 0.115 0.000 0.851 211 D CB 2.183 43.016 40.800 0.056 0.000 1.474 211 D HN 0.520 nan 8.370 nan 0.000 0.478 212 V N -1.340 118.646 119.914 0.119 0.000 2.769 212 V HA 1.026 5.146 4.120 -0.000 0.000 0.312 212 V C -0.645 175.489 176.094 0.067 0.000 1.061 212 V CA -0.538 61.841 62.300 0.131 0.000 0.931 212 V CB 1.417 33.298 31.823 0.098 0.000 1.010 212 V HN 0.733 nan 8.190 nan 0.000 0.433 213 A N 2.158 125.011 122.820 0.057 0.000 2.581 213 A HA 0.887 5.207 4.320 -0.000 0.000 0.290 213 A C -0.466 177.139 177.584 0.034 0.000 1.119 213 A CA -0.535 51.518 52.037 0.027 0.000 0.670 213 A CB 1.665 20.663 19.000 -0.005 0.000 1.280 213 A HN 0.984 nan 8.150 nan 0.000 0.425 214 T N 0.572 115.146 114.554 0.034 0.000 2.856 214 T HA 0.542 4.892 4.350 -0.000 0.000 0.283 214 T C 1.375 176.107 174.700 0.054 0.000 1.008 214 T CA 0.384 62.513 62.100 0.049 0.000 0.997 214 T CB 1.529 70.424 68.868 0.045 0.000 0.992 214 T HN 1.459 nan 8.240 nan 0.000 0.454 215 A N 2.445 125.315 122.820 0.082 0.000 1.948 215 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 215 A C 2.405 180.037 177.584 0.080 0.000 1.177 215 A CA 2.516 54.619 52.037 0.110 0.000 0.636 215 A CB -0.942 18.147 19.000 0.147 0.000 0.815 215 A HN 0.897 nan 8.150 nan 0.000 0.449 216 S N 0.232 115.969 115.700 0.061 0.000 2.423 216 S HA -0.140 4.330 4.470 -0.000 0.000 0.231 216 S C 1.228 175.849 174.600 0.036 0.000 1.014 216 S CA 1.265 59.492 58.200 0.046 0.000 0.965 216 S CB -0.307 62.916 63.200 0.039 0.000 0.785 216 S HN 0.852 nan 8.310 nan 0.000 0.495 217 E N 0.284 120.504 120.200 0.034 0.000 2.810 217 E HA 0.388 4.738 4.350 -0.000 0.000 0.214 217 E C -0.158 176.454 176.600 0.020 0.000 0.980 217 E CA -0.473 55.941 56.400 0.024 0.000 1.159 217 E CB 0.377 30.089 29.700 0.021 0.000 1.047 217 E HN 0.240 nan 8.360 nan 0.000 0.484 218 V N 2.881 122.809 119.914 0.023 0.000 2.585 218 V HA 0.086 4.206 4.120 -0.000 0.000 0.296 218 V C -0.472 175.626 176.094 0.007 0.000 1.035 218 V CA -0.009 62.297 62.300 0.010 0.000 1.084 218 V CB 0.041 31.866 31.823 0.003 0.000 0.953 218 V HN 0.548 nan 8.190 nan 0.000 0.483 219 N N 3.643 122.343 118.700 0.000 0.000 2.671 219 N HA 0.418 5.158 4.740 -0.000 0.000 0.303 219 N C 0.695 176.202 175.510 -0.006 0.000 1.277 219 N CA -0.084 52.965 53.050 -0.001 0.000 0.933 219 N CB 0.582 39.070 38.487 0.002 0.000 1.190 219 N HN 0.421 nan 8.380 nan 0.000 0.600 220 T N -0.370 114.180 114.554 -0.006 0.000 2.720 220 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 220 T C 1.148 175.846 174.700 -0.004 0.000 1.037 220 T CA 1.482 63.578 62.100 -0.008 0.000 1.144 220 T CB -0.374 68.490 68.868 -0.006 0.000 0.864 220 T HN 0.517 nan 8.240 nan 0.000 0.444 221 E N 0.863 121.062 120.200 -0.000 0.000 2.118 221 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 221 E C 2.047 178.648 176.600 0.001 0.000 0.992 221 E CA 1.141 57.543 56.400 0.003 0.000 0.804 221 E CB -0.174 29.530 29.700 0.005 0.000 0.741 221 E HN 0.481 nan 8.360 nan 0.000 0.458 222 D N 0.559 120.956 120.400 -0.005 0.000 2.092 222 D HA -0.156 4.484 4.640 -0.000 0.000 0.193 222 D C 1.936 178.220 176.300 -0.026 0.000 0.994 222 D CA 0.895 54.886 54.000 -0.016 0.000 0.828 222 D CB -0.118 40.666 40.800 -0.026 0.000 0.963 222 D HN 0.088 nan 8.370 nan 0.000 0.450 223 L N 0.095 121.303 121.223 -0.026 0.000 2.109 223 L HA 0.055 4.395 4.340 -0.000 0.000 0.207 223 L C 1.172 178.040 176.870 -0.003 0.000 1.086 223 L CA 0.762 55.587 54.840 -0.025 0.000 0.760 223 L CB -1.020 41.027 42.059 -0.020 0.000 0.910 223 L HN -0.093 nan 8.230 nan 0.000 0.437 224 A N 0.469 123.293 122.820 0.006 0.000 3.159 224 A HA 0.511 4.831 4.320 -0.000 0.000 0.330 224 A C -2.396 175.201 177.584 0.020 0.000 1.032 224 A CA -1.087 50.962 52.037 0.020 0.000 0.841 224 A CB -0.118 18.890 19.000 0.014 0.000 1.093 224 A HN -0.053 nan 8.150 nan 0.000 0.478 225 P HA 0.139 nan 4.420 nan 0.000 0.264 225 P C 1.141 178.450 177.300 0.015 0.000 1.183 225 P CA 2.022 65.134 63.100 0.021 0.000 0.763 225 P CB 0.826 32.543 31.700 0.028 0.000 0.807 226 G N 2.839 111.645 108.800 0.010 0.000 2.189 226 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.267 226 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.267 226 G C 0.862 175.766 174.900 0.007 0.000 0.975 226 G CA 0.456 45.560 45.100 0.006 0.000 0.644 226 G HN 1.079 nan 8.290 nan 0.000 0.537 227 G N -1.435 107.370 108.800 0.009 0.000 2.175 227 G HA2 0.231 4.191 3.960 -0.000 0.000 0.244 227 G HA3 0.231 4.191 3.960 -0.000 0.000 0.244 227 G C 0.602 175.509 174.900 0.011 0.000 0.982 227 G CA 1.140 46.245 45.100 0.008 0.000 0.641 227 G HN 2.300 nan 8.290 nan 0.000 0.527 228 A N 1.101 123.930 122.820 0.015 0.000 2.279 228 A HA 0.743 5.063 4.320 -0.000 0.000 0.306 228 A C -1.757 175.848 177.584 0.035 0.000 1.300 228 A CA -1.176 50.874 52.037 0.021 0.000 0.925 228 A CB 0.684 19.694 19.000 0.016 0.000 1.152 228 A HN 0.159 nan 8.150 nan 0.000 0.544 229 P HA 0.402 nan 4.420 nan 0.000 0.272 229 P C 0.649 177.986 177.300 0.061 0.000 1.223 229 P CA 1.060 64.182 63.100 0.037 0.000 0.784 229 P CB 0.791 32.505 31.700 0.024 0.000 0.923 230 G N 0.547 109.382 108.800 0.058 0.000 2.600 230 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.251 230 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.251 230 G C -0.222 174.728 174.900 0.084 0.000 1.142 230 G CA -0.682 44.461 45.100 0.072 0.000 0.994 230 G HN 0.673 nan 8.290 nan 0.000 0.511 231 R N 0.150 120.656 120.500 0.011 0.000 2.308 231 R HA 0.539 4.879 4.340 -0.000 0.000 0.305 231 R C 0.613 176.642 176.300 -0.451 0.000 1.053 231 R CA -1.014 55.011 56.100 -0.125 0.000 0.957 231 R CB 0.454 30.729 30.300 -0.042 0.000 1.022 231 R HN 0.412 nan 8.270 nan 0.000 0.461 232 L N 4.847 125.441 121.223 -1.049 0.000 2.638 232 L HA 0.105 4.445 4.340 -0.000 0.000 0.273 232 L C -0.890 175.643 176.870 -0.562 0.000 1.147 232 L CA 1.170 55.534 54.840 -0.792 0.000 0.941 232 L CB 0.255 41.774 42.059 -0.899 0.000 1.251 232 L HN 0.654 nan 8.230 nan 0.000 0.479 233 T N 3.685 117.993 114.554 -0.410 0.000 2.952 233 T HA 0.625 4.975 4.350 -0.000 0.000 0.286 233 T C -0.749 173.713 174.700 -0.397 0.000 1.024 233 T CA -0.502 61.349 62.100 -0.415 0.000 1.029 233 T CB 2.074 70.755 68.868 -0.311 0.000 1.094 233 T HN 0.447 nan 8.240 nan 0.000 0.515 234 V N 2.461 122.067 119.914 -0.513 0.000 2.509 234 V HA 0.601 4.721 4.120 -0.000 0.000 0.289 234 V C -1.622 174.283 176.094 -0.314 0.000 1.026 234 V CA -0.739 61.333 62.300 -0.380 0.000 0.872 234 V CB -0.088 31.406 31.823 -0.549 0.000 1.017 234 V HN 0.734 nan 8.190 nan 0.000 0.436 235 F N 3.230 123.090 119.950 -0.149 0.000 2.364 235 F HA 0.697 5.224 4.527 0.000 0.000 0.316 235 F C 1.061 176.824 175.800 -0.062 0.000 1.133 235 F CA -0.174 57.788 58.000 -0.063 0.000 1.051 235 F CB 1.521 40.514 39.000 -0.011 0.000 1.342 235 F HN 0.416 nan 8.300 nan 0.000 0.507 236 T N -0.162 114.535 114.554 0.238 0.000 2.885 236 T HA 0.193 4.543 4.350 -0.000 0.000 0.285 236 T C 0.787 175.575 174.700 0.146 0.000 1.019 236 T CA -0.428 61.768 62.100 0.160 0.000 1.010 236 T CB 1.539 70.516 68.868 0.182 0.000 1.022 236 T HN 0.660 nan 8.240 nan 0.000 0.466 237 E N 2.181 122.443 120.200 0.103 0.000 2.095 237 E HA -0.191 4.159 4.350 -0.000 0.000 0.212 237 E C 1.924 178.562 176.600 0.064 0.000 1.044 237 E CA 2.705 59.144 56.400 0.065 0.000 0.857 237 E CB -0.402 29.334 29.700 0.059 0.000 0.764 237 E HN 0.545 nan 8.360 nan 0.000 0.462 238 S N -0.245 115.503 115.700 0.081 0.000 2.406 238 S HA -0.001 4.469 4.470 -0.000 0.000 0.228 238 S C 1.932 176.593 174.600 0.103 0.000 1.020 238 S CA 0.704 58.950 58.200 0.076 0.000 0.965 238 S CB -0.353 62.891 63.200 0.074 0.000 0.798 238 S HN 0.534 nan 8.310 nan 0.000 0.488 239 A N 1.942 124.852 122.820 0.149 0.000 1.865 239 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 239 A C 2.087 179.815 177.584 0.240 0.000 1.191 239 A CA 1.240 53.408 52.037 0.218 0.000 0.623 239 A CB -0.953 18.218 19.000 0.286 0.000 0.826 239 A HN 0.446 nan 8.150 nan 0.000 0.444 240 L N -0.832 120.498 121.223 0.178 0.000 2.043 240 L HA -0.277 4.063 4.340 -0.000 0.000 0.212 240 L C 2.945 179.818 176.870 0.006 0.000 1.075 240 L CA 1.571 56.393 54.840 -0.029 0.000 0.752 240 L CB -0.399 41.565 42.059 -0.159 0.000 0.891 240 L HN 0.475 nan 8.230 nan 0.000 0.432 241 A N -0.929 121.908 122.820 0.029 0.000 1.898 241 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 241 A C 2.111 179.727 177.584 0.053 0.000 1.181 241 A CA 1.584 53.638 52.037 0.029 0.000 0.620 241 A CB -0.475 18.540 19.000 0.024 0.000 0.819 241 A HN 0.492 nan 8.150 nan 0.000 0.442 242 E N -0.512 119.732 120.200 0.075 0.000 2.110 242 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 242 E C 1.937 178.587 176.600 0.084 0.000 0.988 242 E CA 1.088 57.533 56.400 0.075 0.000 0.804 242 E CB -0.174 29.577 29.700 0.084 0.000 0.745 242 E HN 0.333 nan 8.360 nan 0.000 0.458 243 V N 1.189 121.176 119.914 0.121 0.000 2.469 243 V HA -0.304 3.816 4.120 -0.000 0.000 0.251 243 V C 2.270 178.409 176.094 0.075 0.000 1.064 243 V CA 1.731 64.106 62.300 0.125 0.000 1.066 243 V CB -0.564 31.389 31.823 0.218 0.000 0.667 243 V HN 0.335 nan 8.190 nan 0.000 0.461 244 A N -0.448 122.422 122.820 0.084 0.000 1.986 244 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 244 A C 1.884 179.489 177.584 0.036 0.000 1.171 244 A CA 1.997 54.075 52.037 0.068 0.000 0.640 244 A CB -0.385 18.651 19.000 0.059 0.000 0.811 244 A HN 0.697 nan 8.150 nan 0.000 0.451 245 E N -0.504 119.716 120.200 0.032 0.000 2.394 245 E HA 0.073 4.423 4.350 -0.000 0.000 0.191 245 E C 0.218 176.826 176.600 0.015 0.000 1.044 245 E CA -0.490 55.922 56.400 0.021 0.000 0.939 245 E CB 0.296 30.009 29.700 0.022 0.000 1.089 245 E HN 0.349 nan 8.360 nan 0.000 0.456 246 R N 0.000 120.506 120.500 0.011 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.102 56.100 0.004 0.000 0.921 246 R CB 0.000 30.301 30.300 0.002 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535