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 1vq8_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 0.000 176.257 176.300 -0.072 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 -0.049 0.000 1.302 2 Q N 1.041 120.797 119.800 -0.073 0.000 2.342 2 Q HA 0.876 5.216 4.340 -0.000 0.000 0.267 2 Q C -1.335 174.605 176.000 -0.101 0.000 1.038 2 Q CA -0.688 55.063 55.803 -0.086 0.000 0.832 2 Q CB 1.968 30.667 28.738 -0.065 0.000 1.323 2 Q HN 0.705 nan 8.270 nan 0.000 0.448 3 A N 1.430 124.176 122.820 -0.123 0.000 2.342 3 A HA 0.723 5.043 4.320 -0.000 0.000 0.323 3 A C -0.484 177.047 177.584 -0.089 0.000 1.125 3 A CA -0.770 51.195 52.037 -0.120 0.000 0.785 3 A CB 1.098 19.981 19.000 -0.195 0.000 1.221 3 A HN 0.695 nan 8.150 nan 0.000 0.463 4 T N 2.848 117.368 114.554 -0.056 0.000 2.901 4 T HA 0.379 4.729 4.350 -0.000 0.000 0.301 4 T C 0.236 174.869 174.700 -0.111 0.000 1.012 4 T CA 0.561 62.588 62.100 -0.122 0.000 1.135 4 T CB -0.052 68.715 68.868 -0.169 0.000 0.936 4 T HN 0.404 nan 8.240 nan 0.000 0.539 5 I N 2.932 123.385 120.570 -0.194 0.000 2.428 5 I HA 0.385 4.555 4.170 -0.000 0.000 0.296 5 I C -0.725 175.257 176.117 -0.225 0.000 0.985 5 I CA -0.820 60.425 61.300 -0.091 0.000 1.260 5 I CB 0.963 38.928 38.000 -0.060 0.000 1.389 5 I HN 0.563 nan 8.210 nan 0.000 0.484 6 Y N 3.199 123.491 120.300 -0.012 0.000 2.468 6 Y HA 0.290 4.840 4.550 -0.000 0.000 0.342 6 Y C 0.127 176.040 175.900 0.021 0.000 1.021 6 Y CA -1.062 57.038 58.100 0.001 0.000 1.079 6 Y CB 1.251 39.709 38.460 -0.004 0.000 1.226 6 Y HN 0.530 nan 8.280 nan 0.000 0.460 7 D N 1.261 121.763 120.400 0.170 0.000 2.388 7 D HA 0.124 4.764 4.640 -0.000 0.000 0.254 7 D C 0.698 177.085 176.300 0.146 0.000 1.111 7 D CA -0.484 53.591 54.000 0.125 0.000 0.993 7 D CB 1.127 41.972 40.800 0.075 0.000 1.118 7 D HN 0.616 nan 8.370 nan 0.000 0.502 8 L N -0.225 121.076 121.223 0.129 0.000 2.551 8 L HA -0.132 4.208 4.340 -0.000 0.000 0.230 8 L C 1.013 177.946 176.870 0.105 0.000 1.163 8 L CA 0.962 55.881 54.840 0.133 0.000 0.826 8 L CB -0.454 41.672 42.059 0.111 0.000 0.943 8 L HN 0.357 nan 8.230 nan 0.000 0.452 9 D N -0.218 120.239 120.400 0.094 0.000 2.354 9 D HA 0.081 4.721 4.640 -0.000 0.000 0.209 9 D C 1.707 178.062 176.300 0.092 0.000 1.015 9 D CA 1.057 55.103 54.000 0.077 0.000 0.867 9 D CB 0.897 41.734 40.800 0.061 0.000 0.933 9 D HN 0.378 nan 8.370 nan 0.000 0.520 10 G N 1.095 109.975 108.800 0.132 0.000 2.176 10 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.232 10 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.232 10 G C 0.233 175.295 174.900 0.269 0.000 0.986 10 G CA -0.425 44.776 45.100 0.169 0.000 0.643 10 G HN 0.178 nan 8.290 nan 0.000 0.522 11 N N 1.653 120.460 118.700 0.178 0.000 2.530 11 N HA 0.438 5.178 4.740 -0.000 0.000 0.277 11 N C 0.785 176.308 175.510 0.021 0.000 1.168 11 N CA 0.639 53.755 53.050 0.110 0.000 0.979 11 N CB 1.061 39.579 38.487 0.051 0.000 1.141 11 N HN 0.547 nan 8.380 nan 0.000 0.459 12 T N -1.830 112.650 114.554 -0.124 0.000 2.940 12 T HA 0.032 4.381 4.350 -0.000 0.000 0.309 12 T C 0.144 174.726 174.700 -0.196 0.000 1.056 12 T CA -0.267 61.615 62.100 -0.363 0.000 1.137 12 T CB 0.830 69.506 68.868 -0.321 0.000 0.976 12 T HN 0.414 nan 8.240 nan 0.000 0.547 13 D N 1.626 121.901 120.400 -0.208 0.000 2.997 13 D HA 0.377 5.017 4.640 -0.000 0.000 0.362 13 D C 0.704 176.943 176.300 -0.102 0.000 1.298 13 D CA 0.504 54.441 54.000 -0.106 0.000 0.756 13 D CB -0.055 40.715 40.800 -0.051 0.000 1.216 13 D HN 1.216 nan 8.370 nan 0.000 0.496 14 G N 1.467 110.193 108.800 -0.122 0.000 2.548 14 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.208 14 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.208 14 G C -0.907 173.921 174.900 -0.120 0.000 1.308 14 G CA -0.135 44.907 45.100 -0.098 0.000 0.924 14 G HN 0.446 nan 8.290 nan 0.000 0.540 15 E N -2.438 117.708 120.200 -0.090 0.000 2.396 15 E HA 0.635 4.985 4.350 -0.000 0.000 0.280 15 E C -0.825 175.732 176.600 -0.073 0.000 1.065 15 E CA -0.969 55.376 56.400 -0.092 0.000 0.831 15 E CB 1.782 31.425 29.700 -0.095 0.000 1.272 15 E HN 1.444 nan 8.360 nan 0.000 0.443 16 V N -0.921 118.945 119.914 -0.079 0.000 3.158 16 V HA 0.429 4.549 4.120 -0.000 0.000 0.311 16 V C -0.706 175.334 176.094 -0.090 0.000 1.181 16 V CA -1.275 60.980 62.300 -0.074 0.000 1.054 16 V CB 1.784 33.565 31.823 -0.069 0.000 1.085 16 V HN 0.725 nan 8.190 nan 0.000 0.446 17 D N 2.000 122.353 120.400 -0.078 0.000 2.383 17 D HA 0.263 4.903 4.640 -0.000 0.000 0.252 17 D C -0.328 175.898 176.300 -0.124 0.000 1.166 17 D CA 0.027 53.978 54.000 -0.082 0.000 0.879 17 D CB 1.722 42.490 40.800 -0.053 0.000 1.164 17 D HN 0.426 nan 8.370 nan 0.000 0.462 18 L N 6.089 127.216 121.223 -0.160 0.000 2.369 18 L HA 0.214 4.554 4.340 -0.000 0.000 0.279 18 L C -2.100 174.686 176.870 -0.140 0.000 1.108 18 L CA -1.251 53.425 54.840 -0.273 0.000 0.852 18 L CB 0.298 42.169 42.059 -0.314 0.000 1.169 18 L HN 0.147 nan 8.230 nan 0.000 0.452 19 P HA -0.029 nan 4.420 nan 0.000 0.266 19 P C -0.139 177.252 177.300 0.151 0.000 1.193 19 P CA -0.021 63.121 63.100 0.069 0.000 0.770 19 P CB 0.649 32.427 31.700 0.130 0.000 0.836 20 D N 1.104 121.556 120.400 0.087 0.000 2.190 20 D HA -0.136 4.504 4.640 -0.000 0.000 0.200 20 D C 1.828 178.175 176.300 0.078 0.000 0.992 20 D CA 1.494 55.536 54.000 0.071 0.000 0.854 20 D CB -0.496 40.324 40.800 0.034 0.000 0.936 20 D HN 0.282 nan 8.370 nan 0.000 0.462 21 V N -0.852 119.099 119.914 0.062 0.000 2.453 21 V HA -0.265 3.855 4.120 -0.000 0.000 0.252 21 V C 2.045 178.083 176.094 -0.093 0.000 1.068 21 V CA 1.384 63.657 62.300 -0.046 0.000 1.070 21 V CB -1.410 30.329 31.823 -0.140 0.000 0.664 21 V HN -0.035 nan 8.190 nan 0.000 0.461 22 F N 1.013 120.929 119.950 -0.056 0.000 2.722 22 F HA 0.106 4.633 4.527 -0.000 0.000 0.298 22 F C 2.265 178.042 175.800 -0.039 0.000 1.175 22 F CA 1.273 59.237 58.000 -0.059 0.000 1.462 22 F CB -0.508 38.435 39.000 -0.096 0.000 1.111 22 F HN 0.282 nan 8.300 nan 0.000 0.592 23 E N -1.130 119.127 120.200 0.095 0.000 2.460 23 E HA 0.040 4.390 4.350 -0.000 0.000 0.200 23 E C 0.564 177.176 176.600 0.019 0.000 1.011 23 E CA -0.006 56.427 56.400 0.054 0.000 0.912 23 E CB 0.276 30.001 29.700 0.043 0.000 0.953 23 E HN 0.077 nan 8.360 nan 0.000 0.494 24 T N 4.460 119.010 114.554 -0.007 0.000 2.905 24 T HA -0.004 4.346 4.350 -0.000 0.000 0.299 24 T C -2.263 172.429 174.700 -0.013 0.000 1.024 24 T CA -0.627 61.459 62.100 -0.022 0.000 1.151 24 T CB 0.355 69.192 68.868 -0.053 0.000 0.987 24 T HN 0.060 nan 8.240 nan 0.000 0.535 25 P HA 0.125 nan 4.420 nan 0.000 0.271 25 P C -0.248 177.049 177.300 -0.005 0.000 1.226 25 P CA -0.349 62.750 63.100 -0.002 0.000 0.765 25 P CB 0.369 32.069 31.700 -0.000 0.000 0.835 26 V N 5.227 125.141 119.914 0.000 0.000 2.557 26 V HA -0.029 4.091 4.120 -0.000 0.000 0.301 26 V C 1.227 177.321 176.094 0.000 0.000 1.026 26 V CA 0.744 63.044 62.300 0.000 0.000 1.137 26 V CB -0.663 31.166 31.823 0.010 0.000 0.917 26 V HN 0.532 nan 8.190 nan 0.000 0.484 27 R N 3.420 123.918 120.500 -0.003 0.000 2.443 27 R HA 0.278 4.617 4.340 -0.000 0.000 0.287 27 R C 1.216 177.516 176.300 -0.000 0.000 1.425 27 R CA 0.397 56.496 56.100 -0.002 0.000 1.300 27 R CB 0.869 31.165 30.300 -0.006 0.000 1.129 27 R HN 0.833 nan 8.270 nan 0.000 0.577 28 S N 1.266 116.969 115.700 0.004 0.000 2.442 28 S HA -0.185 4.284 4.470 -0.000 0.000 0.236 28 S C 1.298 175.900 174.600 0.004 0.000 1.007 28 S CA 1.282 59.486 58.200 0.006 0.000 0.965 28 S CB -0.164 63.041 63.200 0.009 0.000 0.773 28 S HN 0.709 nan 8.310 nan 0.000 0.504 29 D N 2.271 122.672 120.400 0.002 0.000 2.103 29 D HA -0.090 4.550 4.640 -0.000 0.000 0.199 29 D C 2.081 178.382 176.300 0.000 0.000 0.978 29 D CA 0.782 54.783 54.000 0.002 0.000 0.829 29 D CB -0.723 40.077 40.800 0.001 0.000 0.981 29 D HN 0.468 nan 8.370 nan 0.000 0.464 30 L N 0.203 121.426 121.223 -0.001 0.000 2.093 30 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 30 L C 2.838 179.707 176.870 -0.003 0.000 1.085 30 L CA 0.672 55.510 54.840 -0.003 0.000 0.755 30 L CB -0.290 41.766 42.059 -0.006 0.000 0.904 30 L HN -0.019 nan 8.230 nan 0.000 0.435 31 I N -0.265 120.303 120.570 -0.003 0.000 2.202 31 I HA -0.192 3.978 4.170 -0.000 0.000 0.242 31 I C 2.651 178.768 176.117 0.002 0.000 1.091 31 I CA 1.427 62.726 61.300 -0.002 0.000 1.368 31 I CB -0.905 37.095 38.000 -0.000 0.000 1.058 31 I HN 0.259 nan 8.210 nan 0.000 0.410 32 G N 0.877 109.679 108.800 0.003 0.000 2.440 32 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.218 32 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.218 32 G C 1.718 176.620 174.900 0.003 0.000 1.154 32 G CA 0.842 45.944 45.100 0.004 0.000 0.767 32 G HN 0.315 nan 8.290 nan 0.000 0.552 33 K N 0.526 120.928 120.400 0.002 0.000 2.097 33 K HA 0.046 4.366 4.320 -0.000 0.000 0.206 33 K C 2.751 179.352 176.600 0.002 0.000 1.049 33 K CA 1.241 57.529 56.287 0.002 0.000 0.933 33 K CB -0.275 32.225 32.500 0.001 0.000 0.717 33 K HN 0.223 nan 8.250 nan 0.000 0.442 34 A N 0.427 123.248 122.820 0.001 0.000 1.898 34 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 34 A C 2.178 179.763 177.584 0.003 0.000 1.181 34 A CA 1.391 53.428 52.037 0.001 0.000 0.620 34 A CB -0.444 18.555 19.000 -0.002 0.000 0.819 34 A HN 0.167 nan 8.150 nan 0.000 0.442 35 V N -0.176 119.740 119.914 0.004 0.000 2.453 35 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 35 V C 2.582 178.680 176.094 0.007 0.000 1.048 35 V CA 2.048 64.351 62.300 0.006 0.000 1.049 35 V CB -0.773 31.055 31.823 0.007 0.000 0.672 35 V HN 0.634 nan 8.190 nan 0.000 0.457 36 R N 0.280 120.784 120.500 0.006 0.000 2.091 36 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 36 R C 2.272 178.577 176.300 0.008 0.000 1.136 36 R CA 1.722 57.826 56.100 0.007 0.000 0.959 36 R CB -0.392 29.912 30.300 0.006 0.000 0.856 36 R HN 0.498 nan 8.270 nan 0.000 0.437 37 A N 0.393 123.217 122.820 0.007 0.000 1.898 37 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 37 A C 2.304 179.893 177.584 0.009 0.000 1.181 37 A CA 1.471 53.513 52.037 0.008 0.000 0.620 37 A CB -0.682 18.321 19.000 0.006 0.000 0.819 37 A HN 0.508 nan 8.150 nan 0.000 0.442 38 A N -0.779 122.046 122.820 0.008 0.000 1.930 38 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 38 A C 2.109 179.699 177.584 0.010 0.000 1.175 38 A CA 1.608 53.650 52.037 0.009 0.000 0.627 38 A CB -0.489 18.516 19.000 0.008 0.000 0.815 38 A HN 0.645 nan 8.150 nan 0.000 0.443 39 Q N -0.843 118.964 119.800 0.010 0.000 2.123 39 Q HA -0.027 4.313 4.340 -0.000 0.000 0.199 39 Q C 2.387 178.395 176.000 0.014 0.000 0.966 39 Q CA 1.192 57.002 55.803 0.011 0.000 0.845 39 Q CB -0.294 28.450 28.738 0.010 0.000 0.907 39 Q HN 0.688 nan 8.270 nan 0.000 0.439 40 A N 1.322 124.151 122.820 0.015 0.000 1.929 40 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 40 A C 1.650 179.247 177.584 0.022 0.000 1.176 40 A CA 1.119 53.169 52.037 0.020 0.000 0.628 40 A CB -0.331 18.680 19.000 0.019 0.000 0.816 40 A HN 0.277 nan 8.150 nan 0.000 0.444 41 N N 0.272 118.983 118.700 0.017 0.000 2.519 41 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 41 N C 1.399 176.920 175.510 0.019 0.000 1.062 41 N CA 1.409 54.469 53.050 0.017 0.000 0.910 41 N CB -0.297 38.198 38.487 0.013 0.000 0.958 41 N HN 0.805 nan 8.380 nan 0.000 0.445 42 R N -0.634 119.877 120.500 0.018 0.000 2.393 42 R HA 0.279 4.618 4.340 -0.000 0.000 0.244 42 R C -0.069 176.244 176.300 0.022 0.000 0.920 42 R CA -0.364 55.747 56.100 0.018 0.000 1.076 42 R CB 0.233 30.541 30.300 0.014 0.000 1.119 42 R HN -0.246 nan 8.270 nan 0.000 0.524 43 K N 2.286 122.703 120.400 0.028 0.000 2.298 43 K HA 0.117 4.437 4.320 -0.000 0.000 0.280 43 K C -0.376 176.257 176.600 0.054 0.000 1.032 43 K CA 0.047 56.357 56.287 0.037 0.000 0.958 43 K CB 1.028 33.557 32.500 0.049 0.000 0.978 43 K HN 0.193 nan 8.250 nan 0.000 0.472 44 Q N 1.445 121.282 119.800 0.061 0.000 2.230 44 Q HA 0.186 4.526 4.340 -0.000 0.000 0.248 44 Q C -0.641 175.454 176.000 0.158 0.000 0.915 44 Q CA -0.841 55.011 55.803 0.081 0.000 0.900 44 Q CB 1.056 29.830 28.738 0.059 0.000 1.229 44 Q HN 0.460 nan 8.270 nan 0.000 0.439 45 D N 1.339 121.815 120.400 0.127 0.000 2.414 45 D HA 0.168 4.808 4.640 -0.000 0.000 0.242 45 D C -0.728 175.698 176.300 0.210 0.000 1.129 45 D CA 0.638 54.715 54.000 0.128 0.000 0.885 45 D CB 0.399 41.227 40.800 0.045 0.000 1.198 45 D HN 0.394 nan 8.370 nan 0.000 0.437 46 Y N -1.144 119.158 120.300 0.003 0.000 2.829 46 Y HA 0.733 5.283 4.550 -0.000 0.000 0.322 46 Y C -0.248 175.654 175.900 0.003 0.000 1.357 46 Y CA -1.104 56.998 58.100 0.004 0.000 1.081 46 Y CB 1.266 39.729 38.460 0.005 0.000 1.339 46 Y HN 0.546 nan 8.280 nan 0.000 0.469 47 G N 0.392 109.203 108.800 0.019 0.000 2.352 47 G HA2 0.433 4.393 3.960 -0.000 0.000 0.303 47 G HA3 0.433 4.393 3.960 -0.000 0.000 0.303 47 G C -1.309 173.607 174.900 0.028 0.000 1.593 47 G CA -0.594 44.452 45.100 -0.089 0.000 0.963 47 G HN 1.253 nan 8.290 nan 0.000 0.685 48 S N 0.476 116.187 115.700 0.018 0.000 2.600 48 S HA 0.490 4.960 4.470 -0.000 0.000 0.265 48 S C 0.218 174.823 174.600 0.009 0.000 1.325 48 S CA -0.264 57.953 58.200 0.029 0.000 1.002 48 S CB 1.496 64.710 63.200 0.024 0.000 0.921 48 S HN 0.795 nan 8.310 nan 0.000 0.554 49 D N 0.513 120.927 120.400 0.023 0.000 2.487 49 D HA 0.003 4.643 4.640 -0.000 0.000 0.243 49 D C 0.924 177.221 176.300 -0.005 0.000 1.154 49 D CA 0.261 54.278 54.000 0.028 0.000 0.876 49 D CB 0.515 41.348 40.800 0.054 0.000 1.161 49 D HN 0.680 nan 8.370 nan 0.000 0.478 50 E N 2.576 122.749 120.200 -0.046 0.000 2.338 50 E HA -0.199 4.151 4.350 -0.000 0.000 0.197 50 E C 0.619 177.052 176.600 -0.279 0.000 1.007 50 E CA 0.740 57.037 56.400 -0.172 0.000 0.849 50 E CB 0.089 29.643 29.700 -0.243 0.000 0.774 50 E HN 0.633 nan 8.360 nan 0.000 0.506 51 Y N -0.120 120.176 120.300 -0.006 0.000 2.467 51 Y HA 0.293 4.843 4.550 -0.000 0.000 0.250 51 Y C 0.679 176.575 175.900 -0.006 0.000 1.155 51 Y CA -0.682 57.414 58.100 -0.007 0.000 1.249 51 Y CB 0.763 39.220 38.460 -0.006 0.000 1.146 51 Y HN -0.121 nan 8.280 nan 0.000 0.524 52 A N 0.456 123.337 122.820 0.101 0.000 2.548 52 A HA 0.368 4.688 4.320 -0.000 0.000 0.247 52 A C 1.589 179.202 177.584 0.049 0.000 1.067 52 A CA 1.089 53.166 52.037 0.066 0.000 0.757 52 A CB -0.818 18.205 19.000 0.038 0.000 0.996 52 A HN 0.895 nan 8.150 nan 0.000 0.504 53 G N 1.291 110.121 108.800 0.049 0.000 2.225 53 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.254 53 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.254 53 G C 0.654 175.581 174.900 0.044 0.000 0.988 53 G CA 0.549 45.670 45.100 0.034 0.000 0.625 53 G HN 0.839 nan 8.290 nan 0.000 0.527 54 L N -0.237 121.034 121.223 0.080 0.000 2.585 54 L HA 0.285 4.625 4.340 -0.000 0.000 0.226 54 L C 1.638 178.560 176.870 0.085 0.000 1.113 54 L CA -0.090 54.812 54.840 0.104 0.000 0.876 54 L CB 0.192 42.370 42.059 0.199 0.000 1.072 54 L HN 0.080 nan 8.230 nan 0.000 0.468 55 R N 0.484 121.018 120.500 0.057 0.000 4.164 55 R HA 0.173 4.513 4.340 -0.000 0.000 0.195 55 R C -0.220 176.081 176.300 0.001 0.000 1.712 55 R CA 0.126 56.231 56.100 0.010 0.000 1.457 55 R CB 0.027 30.325 30.300 -0.003 0.000 1.387 55 R HN -0.096 nan 8.270 nan 0.000 0.785 56 T N -0.107 114.448 114.554 0.002 0.000 2.957 56 T HA 0.276 4.626 4.350 -0.000 0.000 0.336 56 T C -2.394 172.299 174.700 -0.012 0.000 1.462 56 T CA -1.260 60.836 62.100 -0.005 0.000 1.073 56 T CB 1.570 70.439 68.868 0.001 0.000 1.319 56 T HN 0.175 nan 8.240 nan 0.000 0.485 57 P HA 0.362 nan 4.420 nan 0.000 0.261 57 P C 0.347 177.620 177.300 -0.046 0.000 1.352 57 P CA -0.185 62.896 63.100 -0.032 0.000 0.891 57 P CB -0.270 31.409 31.700 -0.035 0.000 1.383 58 A N 0.833 123.630 122.820 -0.038 0.000 2.608 58 A HA -0.076 4.244 4.320 -0.000 0.000 0.239 58 A C 0.317 177.852 177.584 -0.081 0.000 1.018 58 A CA 0.844 52.850 52.037 -0.053 0.000 0.766 58 A CB -0.289 18.696 19.000 -0.024 0.000 0.928 58 A HN 0.307 nan 8.150 nan 0.000 0.512 59 E N 0.696 120.810 120.200 -0.144 0.000 2.336 59 E HA 0.490 4.840 4.350 -0.000 0.000 0.267 59 E C -0.670 175.783 176.600 -0.246 0.000 0.906 59 E CA -0.630 55.660 56.400 -0.184 0.000 0.781 59 E CB 2.054 31.613 29.700 -0.234 0.000 1.261 59 E HN 0.658 nan 8.360 nan 0.000 0.436 60 S N 0.842 116.431 115.700 -0.185 0.000 2.585 60 S HA 0.252 4.722 4.470 -0.000 0.000 0.277 60 S C 0.183 174.654 174.600 -0.216 0.000 1.241 60 S CA -0.386 57.740 58.200 -0.124 0.000 1.041 60 S CB 0.314 63.494 63.200 -0.032 0.000 0.987 60 S HN 0.471 nan 8.310 nan 0.000 0.512 61 F N 3.247 123.157 119.950 -0.067 0.000 2.615 61 F HA 0.288 4.815 4.527 -0.000 0.000 0.297 61 F C 1.890 177.592 175.800 -0.163 0.000 1.124 61 F CA 0.806 58.756 58.000 -0.083 0.000 1.451 61 F CB -0.505 38.465 39.000 -0.051 0.000 1.103 61 F HN 0.980 nan 8.300 nan 0.000 0.569 62 G N 0.021 108.731 108.800 -0.151 0.000 2.593 62 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.237 62 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.237 62 G C -0.106 174.511 174.900 -0.472 0.000 1.312 62 G CA -0.445 44.313 45.100 -0.569 0.000 0.896 62 G HN 0.198 nan 8.290 nan 0.000 0.574 63 S N 0.331 115.852 115.700 -0.299 0.000 2.592 63 S HA 0.582 5.052 4.470 -0.000 0.000 0.271 63 S C 1.352 175.968 174.600 0.027 0.000 1.326 63 S CA 1.310 59.536 58.200 0.042 0.000 1.024 63 S CB 1.150 64.424 63.200 0.124 0.000 0.921 63 S HN 2.511 nan 8.310 nan 0.000 0.527 64 G N 1.771 110.598 108.800 0.046 0.000 3.033 64 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.196 64 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.196 64 G C 0.462 175.360 174.900 -0.004 0.000 1.078 64 G CA -0.138 44.974 45.100 0.019 0.000 0.805 64 G HN 0.699 nan 8.290 nan 0.000 0.472 65 R N 1.205 121.692 120.500 -0.022 0.000 2.515 65 R HA 0.519 4.859 4.340 -0.000 0.000 0.294 65 R C 1.392 177.668 176.300 -0.041 0.000 1.021 65 R CA 0.657 56.718 56.100 -0.065 0.000 1.081 65 R CB 0.140 30.339 30.300 -0.167 0.000 1.263 65 R HN 1.517 nan 8.270 nan 0.000 0.557 66 G N 0.946 109.746 108.800 -0.000 0.000 2.225 66 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.267 66 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.267 66 G C -0.329 174.581 174.900 0.016 0.000 1.024 66 G CA 0.490 45.595 45.100 0.009 0.000 0.784 66 G HN 0.546 nan 8.290 nan 0.000 0.507 67 Q N -0.953 118.871 119.800 0.040 0.000 2.399 67 Q HA 0.723 5.063 4.340 -0.000 0.000 0.276 67 Q C 0.344 176.423 176.000 0.133 0.000 1.098 67 Q CA -0.412 55.426 55.803 0.058 0.000 0.827 67 Q CB 1.936 30.692 28.738 0.029 0.000 1.386 67 Q HN 0.738 nan 8.270 nan 0.000 0.443 68 A N 0.859 123.742 122.820 0.105 0.000 2.445 68 A HA 0.087 4.407 4.320 -0.000 0.000 0.242 68 A C -0.644 177.082 177.584 0.236 0.000 1.075 68 A CA 0.010 52.114 52.037 0.111 0.000 0.777 68 A CB -0.115 18.914 19.000 0.047 0.000 1.013 68 A HN 0.790 nan 8.150 nan 0.000 0.493 69 H N 1.247 120.346 119.070 0.049 0.000 3.629 69 H HA 0.263 4.819 4.556 -0.000 0.000 0.245 69 H C -0.659 174.698 175.328 0.049 0.000 1.599 69 H CA -0.432 55.650 56.048 0.058 0.000 1.557 69 H CB -0.400 29.386 29.762 0.040 0.000 1.823 69 H HN 0.272 nan 8.280 nan 0.000 0.614 70 V N 3.948 123.965 119.914 0.172 0.000 2.495 70 V HA 0.190 4.310 4.120 -0.000 0.000 0.298 70 V C -2.034 174.112 176.094 0.086 0.000 1.031 70 V CA -2.337 60.027 62.300 0.106 0.000 0.871 70 V CB 2.023 33.898 31.823 0.087 0.000 0.988 70 V HN 0.446 nan 8.190 nan 0.000 0.432 71 P HA 0.212 nan 4.420 nan 0.000 0.264 71 P C -0.758 176.555 177.300 0.023 0.000 1.193 71 P CA 0.213 63.316 63.100 0.005 0.000 0.763 71 P CB 0.380 32.076 31.700 -0.006 0.000 0.810 72 K N 2.342 122.745 120.400 0.005 0.000 2.435 72 K HA 0.737 5.057 4.320 -0.000 0.000 0.251 72 K C -1.349 175.257 176.600 0.011 0.000 0.954 72 K CA -0.930 55.392 56.287 0.059 0.000 0.820 72 K CB 1.934 34.558 32.500 0.207 0.000 1.292 72 K HN 0.198 nan 8.250 nan 0.000 0.436 73 L N 1.905 123.152 121.223 0.040 0.000 2.464 73 L HA 0.308 4.648 4.340 -0.000 0.000 0.266 73 L C -1.347 175.553 176.870 0.049 0.000 0.965 73 L CA 0.032 54.886 54.840 0.023 0.000 0.833 73 L CB 1.790 43.851 42.059 0.002 0.000 1.296 73 L HN 0.667 nan 8.230 nan 0.000 0.405 74 D N 4.178 124.613 120.400 0.058 0.000 2.708 74 D HA -0.186 4.454 4.640 -0.000 0.000 0.236 74 D C 1.114 177.455 176.300 0.069 0.000 1.146 74 D CA 1.689 55.724 54.000 0.058 0.000 0.662 74 D CB -1.091 39.729 40.800 0.034 0.000 1.059 74 D HN 1.240 nan 8.370 nan 0.000 0.428 75 G N -0.570 108.297 108.800 0.111 0.000 2.166 75 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.260 75 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.260 75 G C 0.372 175.319 174.900 0.078 0.000 0.986 75 G CA 0.770 45.932 45.100 0.103 0.000 0.683 75 G HN 0.563 nan 8.290 nan 0.000 0.527 76 R N 0.150 120.694 120.500 0.073 0.000 2.494 76 R HA 0.710 5.050 4.340 -0.000 0.000 0.305 76 R C 0.491 176.825 176.300 0.058 0.000 0.959 76 R CA 0.281 56.413 56.100 0.053 0.000 0.864 76 R CB 1.267 31.589 30.300 0.037 0.000 1.159 76 R HN 0.574 nan 8.270 nan 0.000 0.446 77 A N 3.439 126.290 122.820 0.052 0.000 2.388 77 A HA 0.559 4.879 4.320 -0.000 0.000 0.257 77 A C -0.254 177.349 177.584 0.033 0.000 1.095 77 A CA 0.060 52.127 52.037 0.049 0.000 0.791 77 A CB 0.435 19.463 19.000 0.047 0.000 1.029 77 A HN 0.783 nan 8.150 nan 0.000 0.489 78 R N -0.370 120.146 120.500 0.027 0.000 2.781 78 R HA 0.626 4.966 4.340 -0.000 0.000 0.268 78 R C 0.803 177.110 176.300 0.013 0.000 1.047 78 R CA -0.237 55.874 56.100 0.018 0.000 0.925 78 R CB 1.122 31.430 30.300 0.015 0.000 1.246 78 R HN 0.972 nan 8.270 nan 0.000 0.456 79 R N -0.684 119.823 120.500 0.011 0.000 1.242 79 R HA -0.220 4.120 4.340 -0.000 0.000 0.031 79 R C -0.060 176.240 176.300 0.001 0.000 0.958 79 R CA 1.868 57.973 56.100 0.008 0.000 1.982 79 R CB -1.862 28.442 30.300 0.007 0.000 0.179 79 R HN 0.416 nan 8.270 nan 0.000 0.729 80 V N -0.370 119.545 119.914 0.001 0.000 3.032 80 V HA 0.102 4.222 4.120 -0.000 0.000 0.307 80 V C -1.525 174.564 176.094 -0.010 0.000 1.097 80 V CA -0.098 62.199 62.300 -0.006 0.000 1.191 80 V CB 0.566 32.391 31.823 0.003 0.000 0.964 80 V HN 0.306 nan 8.190 nan 0.000 0.494 81 P HA -0.164 nan 4.420 nan 0.000 0.218 81 P C 1.658 178.952 177.300 -0.010 0.000 1.148 81 P CA 1.634 64.719 63.100 -0.025 0.000 0.822 81 P CB -0.040 31.631 31.700 -0.047 0.000 0.784 82 Q N -0.571 119.226 119.800 -0.003 0.000 2.435 82 Q HA 0.056 4.396 4.340 -0.000 0.000 0.207 82 Q C 0.563 176.568 176.000 0.008 0.000 0.956 82 Q CA 0.537 56.343 55.803 0.004 0.000 0.917 82 Q CB -0.525 28.217 28.738 0.006 0.000 0.997 82 Q HN 0.051 nan 8.270 nan 0.000 0.497 83 A N 1.415 124.241 122.820 0.009 0.000 2.331 83 A HA 0.469 4.789 4.320 -0.000 0.000 0.283 83 A C -0.123 177.468 177.584 0.012 0.000 1.142 83 A CA -0.597 51.448 52.037 0.013 0.000 0.812 83 A CB 0.989 19.999 19.000 0.017 0.000 1.074 83 A HN 0.123 nan 8.150 nan 0.000 0.497 84 V N 4.305 124.227 119.914 0.013 0.000 2.599 84 V HA 0.124 4.244 4.120 -0.000 0.000 0.300 84 V C 0.579 176.682 176.094 0.014 0.000 1.034 84 V CA 0.569 62.876 62.300 0.013 0.000 1.115 84 V CB 0.459 32.290 31.823 0.013 0.000 0.934 84 V HN 1.046 nan 8.190 nan 0.000 0.485 85 K N 1.395 121.803 120.400 0.013 0.000 3.509 85 K HA -0.135 4.185 4.320 -0.000 0.000 0.302 85 K C 0.508 177.116 176.600 0.013 0.000 1.355 85 K CA 1.081 57.377 56.287 0.014 0.000 0.953 85 K CB -1.927 30.582 32.500 0.015 0.000 1.321 85 K HN 0.988 nan 8.250 nan 0.000 0.461 86 G N 1.082 109.888 108.800 0.010 0.000 2.557 86 G HA2 0.449 4.409 3.960 -0.000 0.000 0.292 86 G HA3 0.449 4.409 3.960 -0.000 0.000 0.292 86 G C 0.265 175.166 174.900 0.003 0.000 1.237 86 G CA -0.315 44.789 45.100 0.007 0.000 0.978 86 G HN 0.308 nan 8.290 nan 0.000 0.498 87 R N -1.319 119.178 120.500 -0.005 0.000 2.726 87 R HA 0.430 4.770 4.340 -0.000 0.000 0.272 87 R C -0.114 176.170 176.300 -0.026 0.000 1.097 87 R CA -0.317 55.775 56.100 -0.014 0.000 1.198 87 R CB 0.340 30.624 30.300 -0.027 0.000 1.114 87 R HN 0.271 nan 8.270 nan 0.000 0.550 88 S N -0.227 115.455 115.700 -0.031 0.000 2.475 88 S HA 0.331 4.801 4.470 -0.000 0.000 0.281 88 S C 1.027 175.580 174.600 -0.079 0.000 1.198 88 S CA -0.058 58.122 58.200 -0.033 0.000 1.063 88 S CB 1.242 64.434 63.200 -0.014 0.000 0.972 88 S HN 0.688 nan 8.310 nan 0.000 0.486 89 A N 4.469 127.223 122.820 -0.112 0.000 1.858 89 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 89 A C 0.753 178.077 177.584 -0.434 0.000 1.190 89 A CA 1.272 53.145 52.037 -0.273 0.000 0.617 89 A CB -0.323 18.520 19.000 -0.262 0.000 0.827 89 A HN 0.890 nan 8.150 nan 0.000 0.443 90 H N -0.528 118.533 119.070 -0.016 0.000 2.429 90 H HA 0.315 4.871 4.556 -0.000 0.000 0.231 90 H C -2.558 172.756 175.328 -0.023 0.000 1.416 90 H CA -1.612 54.422 56.048 -0.023 0.000 1.443 90 H CB 0.123 29.874 29.762 -0.018 0.000 1.591 90 H HN 0.485 nan 8.280 nan 0.000 0.507 91 P HA 0.307 nan 4.420 nan 0.000 0.279 91 P C -2.752 174.535 177.300 -0.021 0.000 1.276 91 P CA -1.676 61.435 63.100 0.018 0.000 0.801 91 P CB 0.713 32.411 31.700 -0.003 0.000 1.127 92 P HA 0.182 nan 4.420 nan 0.000 0.266 92 P C -0.522 176.644 177.300 -0.224 0.000 1.195 92 P CA 0.474 63.448 63.100 -0.210 0.000 0.768 92 P CB 0.282 31.817 31.700 -0.276 0.000 0.838 93 K N 1.259 121.505 120.400 -0.256 0.000 2.324 93 K HA 0.292 4.612 4.320 -0.000 0.000 0.253 93 K C 1.022 177.501 176.600 -0.202 0.000 0.932 93 K CA -0.575 55.606 56.287 -0.178 0.000 0.799 93 K CB 1.502 33.936 32.500 -0.110 0.000 1.154 93 K HN 0.196 nan 8.250 nan 0.000 0.425 94 T N 1.645 116.116 114.554 -0.138 0.000 2.821 94 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 94 T C 0.838 175.494 174.700 -0.073 0.000 1.046 94 T CA 1.643 63.684 62.100 -0.099 0.000 1.139 94 T CB 0.023 68.860 68.868 -0.050 0.000 0.871 94 T HN 0.542 nan 8.240 nan 0.000 0.454 95 E N 1.206 121.367 120.200 -0.065 0.000 2.401 95 E HA 0.030 4.380 4.350 -0.000 0.000 0.199 95 E C 0.925 177.496 176.600 -0.047 0.000 1.023 95 E CA 0.402 56.774 56.400 -0.046 0.000 0.859 95 E CB -0.097 29.578 29.700 -0.041 0.000 0.780 95 E HN 0.386 nan 8.360 nan 0.000 0.523 96 K N 1.964 122.323 120.400 -0.068 0.000 2.451 96 K HA -0.053 4.267 4.320 -0.000 0.000 0.280 96 K C -0.460 176.117 176.600 -0.039 0.000 1.020 96 K CA -0.152 56.099 56.287 -0.061 0.000 1.008 96 K CB 0.432 32.877 32.500 -0.091 0.000 0.917 96 K HN -0.130 nan 8.250 nan 0.000 0.478 97 D N 4.044 124.430 120.400 -0.024 0.000 2.352 97 D HA 0.065 4.705 4.640 -0.000 0.000 0.245 97 D C 0.001 176.299 176.300 -0.003 0.000 1.224 97 D CA 0.037 54.030 54.000 -0.011 0.000 0.879 97 D CB 0.569 41.364 40.800 -0.009 0.000 1.057 97 D HN 0.467 nan 8.370 nan 0.000 0.491 98 R N 1.563 122.068 120.500 0.008 0.000 2.466 98 R HA 0.137 4.477 4.340 -0.000 0.000 0.279 98 R C 0.595 176.909 176.300 0.024 0.000 0.976 98 R CA -0.304 55.810 56.100 0.023 0.000 1.081 98 R CB 0.334 30.663 30.300 0.048 0.000 1.215 98 R HN 0.356 nan 8.270 nan 0.000 0.546 99 S N -0.222 115.488 115.700 0.015 0.000 2.690 99 S HA 0.559 5.029 4.470 -0.000 0.000 0.291 99 S C -0.166 174.440 174.600 0.010 0.000 1.138 99 S CA -0.814 57.395 58.200 0.014 0.000 1.013 99 S CB 1.422 64.629 63.200 0.011 0.000 1.053 99 S HN 0.061 nan 8.310 nan 0.000 0.539 100 L N 1.512 122.740 121.223 0.009 0.000 2.362 100 L HA 0.542 4.882 4.340 -0.000 0.000 0.275 100 L C -0.840 176.033 176.870 0.005 0.000 0.998 100 L CA -0.865 53.979 54.840 0.007 0.000 0.820 100 L CB 1.885 43.948 42.059 0.007 0.000 1.270 100 L HN 0.658 nan 8.230 nan 0.000 0.415 101 D N 2.160 122.562 120.400 0.003 0.000 2.348 101 D HA 0.678 5.318 4.640 -0.000 0.000 0.249 101 D C -0.993 175.308 176.300 0.002 0.000 1.110 101 D CA 0.030 54.032 54.000 0.003 0.000 0.967 101 D CB 1.656 42.457 40.800 0.001 0.000 1.139 101 D HN 0.097 nan 8.370 nan 0.000 0.466 102 L N 1.813 123.037 121.223 0.002 0.000 2.710 102 L HA 0.281 4.621 4.340 -0.000 0.000 0.262 102 L C -1.589 175.281 176.870 0.000 0.000 0.940 102 L CA -0.652 54.189 54.840 0.001 0.000 0.944 102 L CB 1.338 43.397 42.059 0.001 0.000 1.348 102 L HN 0.217 nan 8.230 nan 0.000 0.425 103 N N 3.162 121.862 118.700 -0.000 0.000 2.353 103 N HA 0.001 4.741 4.740 -0.000 0.000 0.248 103 N C 0.616 176.126 175.510 -0.001 0.000 1.240 103 N CA 0.112 53.161 53.050 -0.001 0.000 0.862 103 N CB 0.671 39.157 38.487 -0.001 0.000 1.086 103 N HN 0.583 nan 8.380 nan 0.000 0.453 104 D N 2.085 122.485 120.400 -0.001 0.000 2.123 104 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 104 D C 1.274 177.572 176.300 -0.003 0.000 0.992 104 D CA 1.412 55.412 54.000 -0.001 0.000 0.833 104 D CB 0.213 41.013 40.800 -0.000 0.000 0.954 104 D HN 0.515 nan 8.370 nan 0.000 0.455 105 K N 0.614 121.013 120.400 -0.003 0.000 2.026 105 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 105 K C 2.135 178.732 176.600 -0.006 0.000 1.048 105 K CA 0.875 57.160 56.287 -0.004 0.000 0.929 105 K CB -0.068 32.429 32.500 -0.004 0.000 0.713 105 K HN 0.126 nan 8.250 nan 0.000 0.439 106 E N 0.664 120.861 120.200 -0.005 0.000 2.110 106 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 106 E C 2.162 178.758 176.600 -0.006 0.000 0.988 106 E CA 0.896 57.293 56.400 -0.005 0.000 0.804 106 E CB 0.154 29.852 29.700 -0.004 0.000 0.745 106 E HN 0.147 nan 8.360 nan 0.000 0.458 107 R N 0.203 120.700 120.500 -0.005 0.000 2.073 107 R HA -0.132 4.208 4.340 -0.000 0.000 0.229 107 R C 2.244 178.538 176.300 -0.009 0.000 1.120 107 R CA 1.542 57.639 56.100 -0.006 0.000 0.967 107 R CB 0.033 30.331 30.300 -0.003 0.000 0.862 107 R HN 0.232 nan 8.270 nan 0.000 0.436 108 Q N 0.252 120.047 119.800 -0.009 0.000 2.119 108 Q HA -0.163 4.176 4.340 -0.000 0.000 0.201 108 Q C 2.073 178.061 176.000 -0.020 0.000 0.972 108 Q CA 1.082 56.877 55.803 -0.013 0.000 0.847 108 Q CB -0.118 28.613 28.738 -0.011 0.000 0.903 108 Q HN 0.217 nan 8.270 nan 0.000 0.433 109 L N 0.766 121.979 121.223 -0.018 0.000 2.083 109 L HA -0.096 4.243 4.340 -0.000 0.000 0.209 109 L C 2.096 178.950 176.870 -0.025 0.000 1.083 109 L CA 2.028 56.855 54.840 -0.021 0.000 0.752 109 L CB -0.797 41.253 42.059 -0.015 0.000 0.899 109 L HN 0.112 nan 8.230 nan 0.000 0.433 110 A N -1.322 121.486 122.820 -0.020 0.000 1.930 110 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 110 A C 2.233 179.800 177.584 -0.028 0.000 1.175 110 A CA 1.641 53.666 52.037 -0.020 0.000 0.627 110 A CB -0.908 18.084 19.000 -0.012 0.000 0.815 110 A HN 0.299 nan 8.150 nan 0.000 0.443 111 V N 0.053 119.949 119.914 -0.030 0.000 2.261 111 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 111 V C 2.613 178.666 176.094 -0.068 0.000 1.047 111 V CA 2.299 64.577 62.300 -0.038 0.000 1.015 111 V CB -0.843 30.963 31.823 -0.028 0.000 0.642 111 V HN 0.535 nan 8.190 nan 0.000 0.446 112 R N 0.018 120.473 120.500 -0.075 0.000 2.091 112 R HA -0.166 4.174 4.340 -0.000 0.000 0.238 112 R C 2.655 178.879 176.300 -0.126 0.000 1.136 112 R CA 1.689 57.720 56.100 -0.116 0.000 0.959 112 R CB -0.611 29.638 30.300 -0.085 0.000 0.856 112 R HN 0.473 nan 8.270 nan 0.000 0.437 113 S N 0.071 115.724 115.700 -0.078 0.000 2.402 113 S HA -0.070 4.400 4.470 -0.000 0.000 0.229 113 S C 1.947 176.510 174.600 -0.061 0.000 1.021 113 S CA 1.063 59.226 58.200 -0.061 0.000 0.974 113 S CB -0.049 63.130 63.200 -0.034 0.000 0.800 113 S HN 0.449 nan 8.310 nan 0.000 0.484 114 A N 0.821 123.605 122.820 -0.059 0.000 1.968 114 A HA 0.158 4.478 4.320 -0.000 0.000 0.217 114 A C 2.001 179.545 177.584 -0.066 0.000 1.169 114 A CA 0.856 52.868 52.037 -0.042 0.000 0.638 114 A CB -0.559 18.425 19.000 -0.027 0.000 0.812 114 A HN 0.498 nan 8.150 nan 0.000 0.446 115 L N -0.184 120.951 121.223 -0.146 0.000 2.005 115 L HA -0.062 4.278 4.340 -0.000 0.000 0.207 115 L C 2.888 179.553 176.870 -0.340 0.000 1.072 115 L CA 2.012 56.675 54.840 -0.295 0.000 0.744 115 L CB -1.088 40.661 42.059 -0.516 0.000 0.895 115 L HN 0.374 nan 8.230 nan 0.000 0.433 116 A N -0.924 121.727 122.820 -0.282 0.000 1.978 116 A HA -0.161 4.158 4.320 -0.000 0.000 0.220 116 A C 2.358 179.953 177.584 0.018 0.000 1.170 116 A CA 1.703 53.676 52.037 -0.107 0.000 0.636 116 A CB -0.896 18.063 19.000 -0.069 0.000 0.810 116 A HN 0.458 nan 8.150 nan 0.000 0.448 117 A N -1.274 121.547 122.820 0.002 0.000 2.121 117 A HA 0.013 4.333 4.320 -0.000 0.000 0.218 117 A C 2.087 179.708 177.584 0.061 0.000 1.154 117 A CA 1.841 53.899 52.037 0.034 0.000 0.679 117 A CB -0.891 18.123 19.000 0.024 0.000 0.795 117 A HN 0.405 nan 8.150 nan 0.000 0.458 118 T N -0.094 114.514 114.554 0.089 0.000 3.035 118 T HA 0.155 4.505 4.350 -0.000 0.000 0.268 118 T C 1.491 176.277 174.700 0.142 0.000 1.109 118 T CA 1.050 63.227 62.100 0.128 0.000 1.119 118 T CB -0.107 68.911 68.868 0.250 0.000 0.900 118 T HN 0.507 nan 8.240 nan 0.000 0.503 119 A N 1.202 124.135 122.820 0.188 0.000 2.532 119 A HA 0.260 4.580 4.320 -0.000 0.000 0.273 119 A C 0.360 177.983 177.584 0.066 0.000 1.342 119 A CA -0.295 51.813 52.037 0.120 0.000 0.929 119 A CB 0.073 19.183 19.000 0.183 0.000 1.051 119 A HN 0.215 nan 8.150 nan 0.000 0.521 120 D N 0.043 120.480 120.400 0.062 0.000 2.375 120 D HA 0.504 5.144 4.640 -0.000 0.000 0.259 120 D C 1.118 177.466 176.300 0.079 0.000 1.235 120 D CA 0.311 54.347 54.000 0.061 0.000 0.924 120 D CB 1.010 41.846 40.800 0.061 0.000 1.143 120 D HN 0.076 nan 8.370 nan 0.000 0.529 121 A N 3.600 126.475 122.820 0.092 0.000 1.940 121 A HA -0.261 4.059 4.320 -0.000 0.000 0.221 121 A C 1.672 179.378 177.584 0.205 0.000 1.190 121 A CA 1.762 53.910 52.037 0.185 0.000 0.647 121 A CB -0.191 18.928 19.000 0.198 0.000 0.821 121 A HN 0.602 nan 8.150 nan 0.000 0.457 122 D N -0.289 120.184 120.400 0.121 0.000 2.117 122 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 122 D C 2.032 178.390 176.300 0.097 0.000 0.987 122 D CA 1.226 55.280 54.000 0.090 0.000 0.829 122 D CB -0.291 40.544 40.800 0.058 0.000 0.961 122 D HN 0.485 nan 8.370 nan 0.000 0.460 123 L N 0.786 122.066 121.223 0.095 0.000 2.005 123 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 123 L C 2.710 179.662 176.870 0.136 0.000 1.072 123 L CA 0.705 55.600 54.840 0.092 0.000 0.744 123 L CB -0.404 41.699 42.059 0.074 0.000 0.895 123 L HN -0.089 nan 8.230 nan 0.000 0.433 124 V N 0.241 120.250 119.914 0.159 0.000 2.317 124 V HA -0.374 3.746 4.120 -0.000 0.000 0.251 124 V C 2.676 178.994 176.094 0.373 0.000 1.065 124 V CA 2.027 64.458 62.300 0.218 0.000 1.049 124 V CB -0.966 30.917 31.823 0.100 0.000 0.651 124 V HN 0.542 nan 8.190 nan 0.000 0.450 125 A N -0.680 122.340 122.820 0.332 0.000 1.929 125 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 125 A C 2.008 179.656 177.584 0.108 0.000 1.176 125 A CA 1.644 53.796 52.037 0.191 0.000 0.628 125 A CB -0.479 18.535 19.000 0.023 0.000 0.816 125 A HN 0.531 nan 8.150 nan 0.000 0.444 126 D N -0.537 119.922 120.400 0.099 0.000 2.144 126 D HA -0.136 4.504 4.640 -0.000 0.000 0.200 126 D C 2.022 178.358 176.300 0.059 0.000 0.978 126 D CA 1.047 55.082 54.000 0.059 0.000 0.833 126 D CB -0.322 40.508 40.800 0.051 0.000 0.961 126 D HN 0.477 nan 8.370 nan 0.000 0.470 127 R N -0.293 120.268 120.500 0.103 0.000 2.159 127 R HA -0.127 4.213 4.340 -0.000 0.000 0.237 127 R C 1.270 177.563 176.300 -0.013 0.000 1.131 127 R CA 1.640 57.786 56.100 0.076 0.000 0.982 127 R CB 0.093 30.497 30.300 0.172 0.000 0.868 127 R HN 0.322 nan 8.270 nan 0.000 0.453 128 G N -1.512 107.298 108.800 0.017 0.000 2.421 128 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.188 128 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.188 128 G C -0.542 174.335 174.900 -0.038 0.000 1.001 128 G CA -0.034 45.030 45.100 -0.059 0.000 0.693 128 G HN 0.483 nan 8.290 nan 0.000 0.479 129 H N 1.818 120.956 119.070 0.114 0.000 2.972 129 H HA 0.457 5.013 4.556 -0.000 0.000 0.343 129 H C 0.052 175.502 175.328 0.204 0.000 1.054 129 H CA 0.631 56.785 56.048 0.178 0.000 1.412 129 H CB 0.642 30.543 29.762 0.231 0.000 1.385 129 H HN 0.098 nan 8.280 nan 0.000 0.600 130 E N 3.298 123.669 120.200 0.284 0.000 2.175 130 E HA 0.342 4.691 4.350 -0.000 0.000 0.278 130 E C -0.749 176.013 176.600 0.270 0.000 0.969 130 E CA -0.498 55.971 56.400 0.114 0.000 0.796 130 E CB 1.130 30.857 29.700 0.044 0.000 1.104 130 E HN 0.535 nan 8.360 nan 0.000 0.395 131 F N -0.939 119.023 119.950 0.019 0.000 2.769 131 F HA 0.374 4.901 4.527 -0.000 0.000 0.313 131 F C -0.304 175.498 175.800 0.004 0.000 1.146 131 F CA -0.897 57.106 58.000 0.005 0.000 0.934 131 F CB 1.027 40.019 39.000 -0.013 0.000 1.283 131 F HN 0.061 nan 8.300 nan 0.000 0.443 132 D N 0.569 121.068 120.400 0.165 0.000 2.440 132 D HA 0.099 4.739 4.640 -0.000 0.000 0.216 132 D C 0.309 176.694 176.300 0.141 0.000 1.150 132 D CA 0.025 54.067 54.000 0.070 0.000 0.832 132 D CB 0.603 41.431 40.800 0.048 0.000 0.992 132 D HN 0.506 nan 8.370 nan 0.000 0.502 133 R N 0.889 121.574 120.500 0.308 0.000 2.583 133 R HA 0.101 4.441 4.340 -0.000 0.000 0.268 133 R C 0.268 176.716 176.300 0.247 0.000 1.101 133 R CA -0.065 56.168 56.100 0.221 0.000 1.180 133 R CB 1.054 31.427 30.300 0.123 0.000 1.128 133 R HN -0.219 nan 8.270 nan 0.000 0.568 134 D N 0.096 120.581 120.400 0.142 0.000 2.626 134 D HA 0.027 4.667 4.640 -0.000 0.000 0.274 134 D C -0.414 175.940 176.300 0.089 0.000 1.045 134 D CA 0.533 54.608 54.000 0.124 0.000 0.925 134 D CB 0.469 41.317 40.800 0.080 0.000 1.260 134 D HN 0.514 nan 8.370 nan 0.000 0.490 135 E N 0.988 121.220 120.200 0.053 0.000 2.283 135 E HA 0.467 4.817 4.350 -0.000 0.000 0.278 135 E C -0.728 175.846 176.600 -0.044 0.000 1.027 135 E CA -0.238 56.172 56.400 0.018 0.000 0.843 135 E CB 2.808 32.534 29.700 0.043 0.000 1.062 135 E HN -0.227 nan 8.360 nan 0.000 0.401 136 V N 3.901 123.778 119.914 -0.062 0.000 3.000 136 V HA 0.336 4.456 4.120 -0.000 0.000 0.300 136 V C -2.381 173.661 176.094 -0.088 0.000 1.251 136 V CA -1.845 60.386 62.300 -0.117 0.000 0.972 136 V CB 2.580 34.298 31.823 -0.175 0.000 1.065 136 V HN 0.626 nan 8.190 nan 0.000 0.431 137 P HA 0.220 nan 4.420 nan 0.000 0.273 137 P C -0.696 176.554 177.300 -0.083 0.000 1.250 137 P CA -0.016 63.053 63.100 -0.051 0.000 0.793 137 P CB 0.944 32.734 31.700 0.150 0.000 1.011 138 V N 1.399 121.254 119.914 -0.100 0.000 2.432 138 V HA 0.125 4.245 4.120 -0.000 0.000 0.271 138 V C 0.615 176.691 176.094 -0.030 0.000 1.046 138 V CA -0.307 61.918 62.300 -0.126 0.000 0.945 138 V CB 1.135 32.810 31.823 -0.247 0.000 0.992 138 V HN 0.235 nan 8.190 nan 0.000 0.471 139 V N 6.127 126.060 119.914 0.032 0.000 2.483 139 V HA 0.598 4.718 4.120 -0.000 0.000 0.295 139 V C -0.075 176.087 176.094 0.114 0.000 1.035 139 V CA -0.371 61.968 62.300 0.065 0.000 0.896 139 V CB 1.927 33.762 31.823 0.021 0.000 0.986 139 V HN 0.622 nan 8.190 nan 0.000 0.447 140 V N 2.793 122.745 119.914 0.064 0.000 2.962 140 V HA 0.500 4.620 4.120 -0.000 0.000 0.313 140 V C 0.144 176.299 176.094 0.100 0.000 1.099 140 V CA -0.782 61.566 62.300 0.081 0.000 0.971 140 V CB 2.687 34.493 31.823 -0.028 0.000 1.028 140 V HN 0.996 nan 8.190 nan 0.000 0.430 141 S N 0.809 116.581 115.700 0.121 0.000 2.563 141 S HA 0.031 4.501 4.470 -0.000 0.000 0.284 141 S C 0.609 175.298 174.600 0.148 0.000 1.331 141 S CA -0.244 58.023 58.200 0.111 0.000 1.047 141 S CB 0.353 63.612 63.200 0.099 0.000 0.859 141 S HN 0.738 nan 8.310 nan 0.000 0.514 142 D N 0.959 121.431 120.400 0.120 0.000 2.389 142 D HA -0.090 4.550 4.640 -0.000 0.000 0.221 142 D C 0.810 177.192 176.300 0.137 0.000 0.974 142 D CA 0.767 54.847 54.000 0.133 0.000 0.923 142 D CB -0.258 40.597 40.800 0.092 0.000 0.892 142 D HN 0.602 nan 8.370 nan 0.000 0.518 143 D N -0.076 120.401 120.400 0.128 0.000 2.264 143 D HA -0.137 4.503 4.640 -0.000 0.000 0.208 143 D C 1.740 178.106 176.300 0.110 0.000 0.966 143 D CA 0.088 54.145 54.000 0.095 0.000 0.864 143 D CB -0.293 40.554 40.800 0.079 0.000 0.933 143 D HN 0.234 nan 8.370 nan 0.000 0.499 144 F N 2.390 122.364 119.950 0.041 0.000 2.147 144 F HA -0.218 4.309 4.527 -0.000 0.000 0.301 144 F C 2.033 177.846 175.800 0.020 0.000 1.084 144 F CA 1.452 59.476 58.000 0.040 0.000 1.268 144 F CB -0.004 39.037 39.000 0.069 0.000 1.009 144 F HN -0.092 nan 8.300 nan 0.000 0.486 145 E N -0.347 119.865 120.200 0.020 0.000 2.153 145 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 145 E C 1.460 177.975 176.600 -0.142 0.000 0.988 145 E CA 1.274 57.630 56.400 -0.073 0.000 0.811 145 E CB -0.318 29.404 29.700 0.037 0.000 0.746 145 E HN 0.549 nan 8.360 nan 0.000 0.466 146 D N 0.458 120.796 120.400 -0.103 0.000 2.363 146 D HA 0.011 4.651 4.640 -0.000 0.000 0.226 146 D C 0.816 177.034 176.300 -0.138 0.000 1.020 146 D CA 0.279 54.224 54.000 -0.093 0.000 0.892 146 D CB 0.166 40.939 40.800 -0.045 0.000 0.900 146 D HN 0.140 nan 8.370 nan 0.000 0.531 147 L N 0.277 121.358 121.223 -0.236 0.000 2.473 147 L HA 0.009 4.349 4.340 -0.000 0.000 0.268 147 L C 1.498 178.241 176.870 -0.212 0.000 1.215 147 L CA -0.167 54.527 54.840 -0.244 0.000 0.823 147 L CB 1.231 43.056 42.059 -0.390 0.000 1.099 147 L HN -0.192 nan 8.230 nan 0.000 0.483 148 V N -1.118 118.701 119.914 -0.158 0.000 3.165 148 V HA 0.099 4.219 4.120 -0.000 0.000 0.231 148 V C 0.226 176.252 176.094 -0.113 0.000 1.365 148 V CA 0.153 62.378 62.300 -0.126 0.000 1.286 148 V CB 0.614 32.385 31.823 -0.087 0.000 1.081 148 V HN 0.567 nan 8.190 nan 0.000 0.477 149 K N 1.145 121.487 120.400 -0.097 0.000 2.205 149 K HA 0.372 4.692 4.320 -0.000 0.000 0.279 149 K C 1.009 177.559 176.600 -0.083 0.000 1.027 149 K CA -0.008 56.233 56.287 -0.076 0.000 0.932 149 K CB 1.390 33.858 32.500 -0.053 0.000 1.032 149 K HN 0.119 nan 8.250 nan 0.000 0.466 150 T N 2.051 116.563 114.554 -0.070 0.000 2.708 150 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 150 T C 1.580 176.261 174.700 -0.032 0.000 1.037 150 T CA 1.373 63.435 62.100 -0.063 0.000 1.146 150 T CB 0.094 68.934 68.868 -0.047 0.000 0.865 150 T HN 0.481 nan 8.240 nan 0.000 0.435 151 Q N 0.718 120.504 119.800 -0.023 0.000 2.297 151 Q HA -0.130 4.210 4.340 -0.000 0.000 0.208 151 Q C 2.184 178.178 176.000 -0.010 0.000 0.981 151 Q CA 1.001 56.797 55.803 -0.011 0.000 0.876 151 Q CB -0.202 28.527 28.738 -0.015 0.000 0.921 151 Q HN 0.664 nan 8.270 nan 0.000 0.446 152 E N 0.218 120.406 120.200 -0.020 0.000 2.047 152 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 152 E C 2.114 178.727 176.600 0.022 0.000 0.987 152 E CA 1.177 57.571 56.400 -0.011 0.000 0.799 152 E CB 0.093 29.772 29.700 -0.035 0.000 0.752 152 E HN 0.115 nan 8.360 nan 0.000 0.449 153 V N 1.069 120.994 119.914 0.018 0.000 2.490 153 V HA -0.211 3.909 4.120 -0.000 0.000 0.250 153 V C 2.307 178.477 176.094 0.127 0.000 1.061 153 V CA 1.058 63.421 62.300 0.104 0.000 1.064 153 V CB -0.327 31.522 31.823 0.044 0.000 0.670 153 V HN 0.121 nan 8.190 nan 0.000 0.461 154 V N -0.214 119.745 119.914 0.075 0.000 2.261 154 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 154 V C 2.581 178.681 176.094 0.011 0.000 1.047 154 V CA 2.431 64.771 62.300 0.067 0.000 1.015 154 V CB -0.799 31.026 31.823 0.003 0.000 0.642 154 V HN 0.559 nan 8.190 nan 0.000 0.446 155 S N 0.056 115.756 115.700 -0.000 0.000 2.365 155 S HA -0.232 4.238 4.470 -0.000 0.000 0.225 155 S C 1.909 176.527 174.600 0.030 0.000 1.039 155 S CA 2.032 60.229 58.200 -0.005 0.000 1.033 155 S CB -0.538 62.665 63.200 0.004 0.000 0.887 155 S HN 0.447 nan 8.310 nan 0.000 0.447 156 L N 1.857 123.124 121.223 0.073 0.000 2.042 156 L HA -0.041 4.299 4.340 -0.000 0.000 0.210 156 L C 1.920 178.838 176.870 0.079 0.000 1.076 156 L CA 1.672 56.570 54.840 0.097 0.000 0.749 156 L CB -0.749 41.412 42.059 0.170 0.000 0.893 156 L HN 0.311 nan 8.230 nan 0.000 0.432 157 L N -0.895 120.398 121.223 0.117 0.000 2.093 157 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 157 L C 2.490 179.420 176.870 0.101 0.000 1.085 157 L CA 1.280 56.195 54.840 0.124 0.000 0.755 157 L CB -0.604 41.595 42.059 0.233 0.000 0.904 157 L HN 0.360 nan 8.230 nan 0.000 0.435 158 E N 0.441 120.679 120.200 0.064 0.000 2.072 158 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 158 E C 2.302 178.917 176.600 0.025 0.000 0.985 158 E CA 1.068 57.485 56.400 0.029 0.000 0.801 158 E CB -0.164 29.491 29.700 -0.076 0.000 0.750 158 E HN 0.474 nan 8.360 nan 0.000 0.452 159 A N 1.053 123.884 122.820 0.019 0.000 2.070 159 A HA -0.092 4.228 4.320 -0.000 0.000 0.220 159 A C 1.956 179.539 177.584 -0.001 0.000 1.159 159 A CA 0.880 52.928 52.037 0.019 0.000 0.656 159 A CB -0.291 18.729 19.000 0.033 0.000 0.800 159 A HN 0.141 nan 8.150 nan 0.000 0.453 160 L N -0.758 120.448 121.223 -0.029 0.000 2.628 160 L HA 0.096 4.436 4.340 -0.000 0.000 0.229 160 L C -0.358 176.477 176.870 -0.058 0.000 1.137 160 L CA -0.048 54.725 54.840 -0.112 0.000 0.909 160 L CB -0.240 41.700 42.059 -0.197 0.000 1.137 160 L HN 0.310 nan 8.230 nan 0.000 0.470 161 D N -0.098 120.310 120.400 0.014 0.000 2.772 161 D HA -0.176 4.463 4.640 -0.000 0.000 0.233 161 D C 0.838 177.192 176.300 0.090 0.000 1.143 161 D CA 0.655 54.690 54.000 0.058 0.000 0.700 161 D CB -1.024 39.809 40.800 0.055 0.000 1.076 161 D HN 0.192 nan 8.370 nan 0.000 0.430 162 V N -0.787 119.175 119.914 0.080 0.000 3.497 162 V HA -0.040 4.080 4.120 -0.000 0.000 0.272 162 V C 1.813 177.974 176.094 0.111 0.000 1.474 162 V CA 0.744 63.087 62.300 0.072 0.000 1.025 162 V CB 0.357 32.149 31.823 -0.052 0.000 0.820 162 V HN 0.341 nan 8.190 nan 0.000 0.437 163 H N 1.298 120.401 119.070 0.055 0.000 2.489 163 H HA -0.078 4.478 4.556 -0.000 0.000 0.295 163 H C 2.014 177.386 175.328 0.074 0.000 1.082 163 H CA 1.758 57.846 56.048 0.068 0.000 1.295 163 H CB 0.143 29.940 29.762 0.058 0.000 1.380 163 H HN 0.448 nan 8.280 nan 0.000 0.548 164 A N 0.141 123.002 122.820 0.068 0.000 1.978 164 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 164 A C 2.151 179.723 177.584 -0.020 0.000 1.170 164 A CA 1.935 53.987 52.037 0.026 0.000 0.636 164 A CB -0.520 18.526 19.000 0.077 0.000 0.810 164 A HN 0.583 nan 8.150 nan 0.000 0.448 165 D N -0.394 120.018 120.400 0.019 0.000 2.224 165 D HA -0.041 4.599 4.640 -0.000 0.000 0.205 165 D C 1.642 177.927 176.300 -0.025 0.000 0.965 165 D CA 0.804 54.834 54.000 0.050 0.000 0.852 165 D CB -0.184 40.696 40.800 0.133 0.000 0.947 165 D HN 0.518 nan 8.370 nan 0.000 0.494 166 I N 0.248 120.734 120.570 -0.139 0.000 2.546 166 I HA -0.156 4.013 4.170 -0.000 0.000 0.255 166 I C 1.354 177.368 176.117 -0.171 0.000 1.163 166 I CA 0.684 61.884 61.300 -0.166 0.000 1.457 166 I CB -0.046 37.787 38.000 -0.278 0.000 1.092 166 I HN -0.087 nan 8.210 nan 0.000 0.434 167 D N 0.544 120.818 120.400 -0.211 0.000 2.183 167 D HA -0.134 4.506 4.640 -0.000 0.000 0.203 167 D C 2.161 178.435 176.300 -0.043 0.000 0.969 167 D CA 0.743 54.684 54.000 -0.098 0.000 0.842 167 D CB -0.168 40.598 40.800 -0.055 0.000 0.957 167 D HN 0.223 nan 8.370 nan 0.000 0.484 168 R N 0.722 121.200 120.500 -0.037 0.000 2.066 168 R HA -0.021 4.319 4.340 -0.000 0.000 0.232 168 R C 1.812 178.103 176.300 -0.016 0.000 1.131 168 R CA 1.405 57.494 56.100 -0.018 0.000 0.955 168 R CB -0.098 30.197 30.300 -0.009 0.000 0.851 168 R HN 0.067 nan 8.270 nan 0.000 0.432 169 A N 0.233 123.044 122.820 -0.016 0.000 2.235 169 A HA -0.071 4.249 4.320 -0.000 0.000 0.208 169 A C 0.784 178.364 177.584 -0.007 0.000 1.172 169 A CA 0.790 52.823 52.037 -0.007 0.000 0.786 169 A CB -0.124 18.880 19.000 0.006 0.000 0.804 169 A HN 0.398 nan 8.150 nan 0.000 0.479 170 D N 0.913 121.306 120.400 -0.013 0.000 3.038 170 D HA 0.175 4.815 4.640 -0.000 0.000 0.243 170 D C -0.444 175.856 176.300 -0.001 0.000 1.245 170 D CA 0.175 54.170 54.000 -0.008 0.000 0.871 170 D CB -0.392 40.404 40.800 -0.006 0.000 1.089 170 D HN 0.515 nan 8.370 nan 0.000 0.464 171 E N -0.174 120.028 120.200 0.002 0.000 2.287 171 E HA 0.234 4.584 4.350 -0.000 0.000 0.274 171 E C -0.652 175.963 176.600 0.024 0.000 0.896 171 E CA -0.760 55.648 56.400 0.013 0.000 0.788 171 E CB 1.487 31.194 29.700 0.012 0.000 1.244 171 E HN 0.191 nan 8.360 nan 0.000 0.408 172 T N 0.021 114.600 114.554 0.042 0.000 2.929 172 T HA 0.476 4.826 4.350 -0.000 0.000 0.284 172 T C -0.183 174.593 174.700 0.127 0.000 1.014 172 T CA -0.927 61.225 62.100 0.087 0.000 1.051 172 T CB 1.838 70.760 68.868 0.090 0.000 1.028 172 T HN 0.303 nan 8.240 nan 0.000 0.485 173 K N 2.144 122.626 120.400 0.138 0.000 2.244 173 K HA 0.490 4.810 4.320 -0.000 0.000 0.260 173 K C -0.985 175.661 176.600 0.077 0.000 0.951 173 K CA -0.912 55.428 56.287 0.088 0.000 0.826 173 K CB 1.107 33.634 32.500 0.044 0.000 1.108 173 K HN 0.694 nan 8.250 nan 0.000 0.433 174 I N 5.450 126.019 120.570 -0.002 0.000 2.281 174 I HA 0.106 4.276 4.170 -0.000 0.000 0.293 174 I C -0.010 176.044 176.117 -0.104 0.000 1.085 174 I CA -0.484 60.723 61.300 -0.155 0.000 1.257 174 I CB 0.773 38.665 38.000 -0.180 0.000 1.430 174 I HN 0.496 nan 8.210 nan 0.000 0.489 175 K N 4.522 124.863 120.400 -0.099 0.000 2.469 175 K HA 0.292 4.612 4.320 -0.000 0.000 0.274 175 K C 0.296 176.857 176.600 -0.065 0.000 0.983 175 K CA -0.275 55.974 56.287 -0.063 0.000 0.974 175 K CB 0.487 32.957 32.500 -0.051 0.000 0.913 175 K HN 0.640 nan 8.250 nan 0.000 0.493 176 A N 1.610 124.403 122.820 -0.044 0.000 2.340 176 A HA 0.657 4.977 4.320 -0.000 0.000 0.268 176 A C 0.523 178.084 177.584 -0.038 0.000 1.100 176 A CA 0.451 52.465 52.037 -0.039 0.000 0.803 176 A CB 0.251 19.235 19.000 -0.027 0.000 1.043 176 A HN 0.819 nan 8.150 nan 0.000 0.488 177 G N 0.229 109.007 108.800 -0.037 0.000 2.525 177 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.685 177 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.685 177 G C -0.065 174.812 174.900 -0.039 0.000 1.290 177 G CA -0.057 45.023 45.100 -0.033 0.000 0.915 177 G HN 0.758 nan 8.290 nan 0.000 0.548 178 Q N 0.042 119.822 119.800 -0.034 0.000 2.322 178 Q HA 0.199 4.539 4.340 -0.000 0.000 0.203 178 Q C 2.319 178.296 176.000 -0.039 0.000 0.923 178 Q CA 0.671 56.453 55.803 -0.035 0.000 0.949 178 Q CB 0.090 28.811 28.738 -0.029 0.000 1.039 178 Q HN 0.884 nan 8.270 nan 0.000 0.496 179 G N 0.436 109.210 108.800 -0.042 0.000 2.422 179 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 179 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 179 G C 1.385 176.258 174.900 -0.045 0.000 1.146 179 G CA 0.989 46.064 45.100 -0.042 0.000 0.769 179 G HN 0.389 nan 8.290 nan 0.000 0.547 180 S N 1.053 116.718 115.700 -0.059 0.000 2.380 180 S HA -0.106 4.364 4.470 -0.000 0.000 0.229 180 S C 2.614 177.186 174.600 -0.046 0.000 1.043 180 S CA 1.849 60.007 58.200 -0.069 0.000 1.038 180 S CB -0.468 62.679 63.200 -0.088 0.000 0.872 180 S HN 0.609 nan 8.310 nan 0.000 0.456 181 A N 0.797 123.594 122.820 -0.038 0.000 2.121 181 A HA 0.085 4.405 4.320 -0.000 0.000 0.218 181 A C 2.001 179.571 177.584 -0.023 0.000 1.154 181 A CA 0.829 52.850 52.037 -0.027 0.000 0.679 181 A CB -0.277 18.708 19.000 -0.025 0.000 0.795 181 A HN 0.665 nan 8.150 nan 0.000 0.458 182 R N -1.679 118.806 120.500 -0.026 0.000 2.546 182 R HA 0.318 4.658 4.340 -0.000 0.000 0.320 182 R C 0.921 177.213 176.300 -0.014 0.000 1.021 182 R CA 0.436 56.522 56.100 -0.022 0.000 1.088 182 R CB 0.306 30.586 30.300 -0.033 0.000 1.278 182 R HN 0.560 nan 8.270 nan 0.000 0.557 183 G N 1.963 110.758 108.800 -0.008 0.000 2.141 183 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.231 183 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.231 183 G C 0.326 175.237 174.900 0.017 0.000 0.984 183 G CA -0.367 44.739 45.100 0.009 0.000 0.660 183 G HN 0.320 nan 8.290 nan 0.000 0.525 184 R N 0.037 120.535 120.500 -0.003 0.000 2.997 184 R HA 0.345 4.685 4.340 -0.000 0.000 0.358 184 R C 1.578 177.859 176.300 -0.033 0.000 1.191 184 R CA -0.005 56.096 56.100 0.001 0.000 1.113 184 R CB 0.460 30.754 30.300 -0.010 0.000 1.433 184 R HN 0.311 nan 8.270 nan 0.000 0.584 185 K N 0.399 120.759 120.400 -0.067 0.000 2.025 185 K HA -0.059 4.261 4.320 -0.000 0.000 0.207 185 K C -0.176 176.234 176.600 -0.317 0.000 1.049 185 K CA 1.369 57.507 56.287 -0.250 0.000 0.933 185 K CB 0.204 32.459 32.500 -0.408 0.000 0.714 185 K HN 0.108 nan 8.250 nan 0.000 0.438 186 Y N -0.174 120.123 120.300 -0.005 0.000 2.488 186 Y HA 0.362 4.912 4.550 -0.000 0.000 0.325 186 Y C 0.005 175.902 175.900 -0.005 0.000 1.204 186 Y CA -0.990 57.108 58.100 -0.004 0.000 1.229 186 Y CB 1.359 39.818 38.460 -0.003 0.000 1.274 186 Y HN 0.040 nan 8.280 nan 0.000 0.493 187 R N 0.747 121.357 120.500 0.183 0.000 2.692 187 R HA 0.764 5.104 4.340 -0.000 0.000 0.269 187 R C -1.892 174.457 176.300 0.080 0.000 1.030 187 R CA -1.045 55.112 56.100 0.095 0.000 0.882 187 R CB 1.854 32.185 30.300 0.051 0.000 1.250 187 R HN 0.845 nan 8.270 nan 0.000 0.465 188 R N 0.794 121.322 120.500 0.047 0.000 2.692 188 R HA 0.571 4.911 4.340 -0.000 0.000 0.269 188 R C -2.824 173.484 176.300 0.013 0.000 1.030 188 R CA -1.953 54.166 56.100 0.031 0.000 0.882 188 R CB 1.308 31.623 30.300 0.025 0.000 1.250 188 R HN 0.531 nan 8.270 nan 0.000 0.465 189 P HA 0.073 nan 4.420 nan 0.000 0.267 189 P C -0.914 176.382 177.300 -0.007 0.000 1.200 189 P CA -0.017 63.072 63.100 -0.018 0.000 0.772 189 P CB 0.687 32.369 31.700 -0.029 0.000 0.855 190 A N 2.232 125.043 122.820 -0.016 0.000 2.320 190 A HA 0.499 4.819 4.320 -0.000 0.000 0.287 190 A C 0.906 178.526 177.584 0.060 0.000 1.181 190 A CA 0.067 52.120 52.037 0.026 0.000 0.831 190 A CB -0.017 19.005 19.000 0.037 0.000 1.102 190 A HN 0.593 nan 8.150 nan 0.000 0.513 191 S N 3.294 119.055 115.700 0.102 0.000 4.213 191 S HA 0.580 5.050 4.470 -0.000 0.000 0.205 191 S C 0.346 175.018 174.600 0.121 0.000 1.008 191 S CA -0.467 57.825 58.200 0.155 0.000 1.742 191 S CB -0.525 62.732 63.200 0.094 0.000 0.754 191 S HN 0.561 nan 8.310 nan 0.000 0.715 192 I N 2.208 122.786 120.570 0.013 0.000 2.529 192 I HA 0.279 4.449 4.170 -0.000 0.000 0.284 192 I C -0.636 175.334 176.117 -0.244 0.000 1.082 192 I CA -0.450 60.714 61.300 -0.227 0.000 1.406 192 I CB 0.822 38.560 38.000 -0.435 0.000 1.405 192 I HN 0.380 nan 8.210 nan 0.000 0.548 193 L N 7.940 128.941 121.223 -0.370 0.000 2.272 193 L HA 0.475 4.815 4.340 -0.000 0.000 0.289 193 L C -1.171 175.425 176.870 -0.456 0.000 1.032 193 L CA 0.202 54.892 54.840 -0.250 0.000 0.810 193 L CB 0.492 42.426 42.059 -0.209 0.000 1.205 193 L HN 0.208 nan 8.230 nan 0.000 0.422 194 F N 5.176 125.044 119.950 -0.138 0.000 2.385 194 F HA 0.495 5.022 4.527 -0.000 0.000 0.360 194 F C 0.013 175.712 175.800 -0.167 0.000 1.122 194 F CA -0.720 57.187 58.000 -0.156 0.000 1.090 194 F CB 1.520 40.518 39.000 -0.003 0.000 1.150 194 F HN 0.103 nan 8.300 nan 0.000 0.472 195 V N 3.456 123.257 119.914 -0.190 0.000 2.311 195 V HA 0.411 4.531 4.120 -0.000 0.000 0.275 195 V C 0.225 176.312 176.094 -0.013 0.000 1.022 195 V CA -0.607 61.581 62.300 -0.187 0.000 0.830 195 V CB 0.915 32.416 31.823 -0.537 0.000 1.012 195 V HN 0.915 nan 8.190 nan 0.000 0.452 196 T N 1.124 115.730 114.554 0.088 0.000 2.864 196 T HA 0.441 4.791 4.350 -0.000 0.000 0.276 196 T C 0.881 175.649 174.700 0.114 0.000 1.006 196 T CA 0.137 62.324 62.100 0.144 0.000 0.970 196 T CB 1.855 70.834 68.868 0.185 0.000 1.420 196 T HN 0.380 nan 8.240 nan 0.000 0.601 197 S N -1.452 114.313 115.700 0.110 0.000 2.670 197 S HA 0.140 4.610 4.470 -0.000 0.000 0.241 197 S C 1.029 175.668 174.600 0.065 0.000 1.077 197 S CA 0.034 58.287 58.200 0.088 0.000 0.899 197 S CB -0.209 63.045 63.200 0.091 0.000 0.835 197 S HN 0.652 nan 8.310 nan 0.000 0.481 198 D N 1.374 121.810 120.400 0.060 0.000 2.214 198 D HA 0.185 4.825 4.640 -0.000 0.000 0.217 198 D C 0.195 176.514 176.300 0.033 0.000 0.973 198 D CA 0.907 54.932 54.000 0.041 0.000 0.880 198 D CB 0.241 41.061 40.800 0.033 0.000 1.031 198 D HN 0.569 nan 8.370 nan 0.000 0.468 199 E N -0.075 120.145 120.200 0.033 0.000 2.413 199 E HA 0.421 4.771 4.350 -0.000 0.000 0.277 199 E C -2.767 173.851 176.600 0.030 0.000 0.958 199 E CA -1.971 54.443 56.400 0.023 0.000 0.779 199 E CB 2.269 31.972 29.700 0.006 0.000 1.278 199 E HN -0.205 nan 8.360 nan 0.000 0.456 200 P HA -0.055 nan 4.420 nan 0.000 0.268 200 P C -0.463 176.845 177.300 0.013 0.000 1.208 200 P CA -0.135 62.986 63.100 0.034 0.000 0.777 200 P CB 0.524 32.238 31.700 0.023 0.000 0.875 201 S N 1.186 116.901 115.700 0.026 0.000 2.423 201 S HA 0.047 4.517 4.470 -0.000 0.000 0.302 201 S C 1.168 175.702 174.600 -0.110 0.000 1.143 201 S CA -0.084 58.081 58.200 -0.058 0.000 1.080 201 S CB -0.912 62.274 63.200 -0.023 0.000 1.081 201 S HN 0.343 nan 8.310 nan 0.000 0.522 202 T N 4.990 119.478 114.554 -0.110 0.000 2.833 202 T HA -0.073 4.277 4.350 -0.000 0.000 0.269 202 T C 2.083 176.702 174.700 -0.135 0.000 1.054 202 T CA 1.431 63.471 62.100 -0.100 0.000 1.135 202 T CB -0.313 68.505 68.868 -0.082 0.000 0.869 202 T HN 0.776 nan 8.240 nan 0.000 0.466 203 A N 0.929 123.633 122.820 -0.193 0.000 1.969 203 A HA 0.302 4.622 4.320 -0.000 0.000 0.218 203 A C 2.431 179.879 177.584 -0.227 0.000 1.169 203 A CA 1.565 53.476 52.037 -0.210 0.000 0.635 203 A CB -0.597 18.236 19.000 -0.279 0.000 0.810 203 A HN 0.502 nan 8.150 nan 0.000 0.445 204 A N 0.222 122.857 122.820 -0.308 0.000 2.115 204 A HA 0.095 4.415 4.320 -0.000 0.000 0.211 204 A C 2.053 179.459 177.584 -0.297 0.000 1.169 204 A CA 0.764 52.536 52.037 -0.442 0.000 0.787 204 A CB -0.357 18.018 19.000 -1.041 0.000 0.858 204 A HN 0.638 nan 8.150 nan 0.000 0.474 205 R N 0.213 120.606 120.500 -0.178 0.000 2.139 205 R HA -0.176 4.164 4.340 -0.000 0.000 0.243 205 R C 1.345 177.622 176.300 -0.038 0.000 1.145 205 R CA 2.045 58.101 56.100 -0.072 0.000 0.976 205 R CB -0.666 29.607 30.300 -0.045 0.000 0.866 205 R HN 0.396 nan 8.270 nan 0.000 0.449 206 N N 0.156 118.826 118.700 -0.050 0.000 2.461 206 N HA 0.096 4.836 4.740 -0.000 0.000 0.188 206 N C -0.149 175.356 175.510 -0.009 0.000 1.134 206 N CA -0.064 52.970 53.050 -0.027 0.000 0.878 206 N CB 0.132 38.600 38.487 -0.032 0.000 0.972 206 N HN 0.158 nan 8.380 nan 0.000 0.456 207 L N 1.122 122.344 121.223 -0.002 0.000 2.485 207 L HA 0.095 4.435 4.340 -0.000 0.000 0.275 207 L C 0.630 177.528 176.870 0.045 0.000 1.207 207 L CA -0.702 54.160 54.840 0.037 0.000 0.855 207 L CB 0.240 42.345 42.059 0.077 0.000 1.114 207 L HN 0.117 nan 8.230 nan 0.000 0.485 208 A N 2.965 125.805 122.820 0.033 0.000 2.573 208 A HA 0.316 4.636 4.320 -0.000 0.000 0.250 208 A C 1.380 178.987 177.584 0.038 0.000 1.049 208 A CA 0.584 52.634 52.037 0.021 0.000 0.767 208 A CB -0.492 18.510 19.000 0.004 0.000 0.965 208 A HN 1.184 nan 8.150 nan 0.000 0.514 209 G N 1.233 110.055 108.800 0.036 0.000 2.196 209 G HA2 0.055 4.015 3.960 -0.000 0.000 0.268 209 G HA3 0.055 4.015 3.960 -0.000 0.000 0.268 209 G C 0.690 175.639 174.900 0.081 0.000 0.975 209 G CA 0.834 45.963 45.100 0.048 0.000 0.648 209 G HN 2.270 nan 8.290 nan 0.000 0.538 210 A N -0.271 122.616 122.820 0.112 0.000 2.407 210 A HA 0.561 4.881 4.320 -0.000 0.000 0.248 210 A C 0.071 177.745 177.584 0.150 0.000 1.082 210 A CA 0.367 52.519 52.037 0.191 0.000 0.785 210 A CB 0.459 19.628 19.000 0.280 0.000 1.020 210 A HN 0.264 nan 8.150 nan 0.000 0.489 211 D N 0.151 120.659 120.400 0.181 0.000 2.738 211 D HA 0.490 5.130 4.640 -0.000 0.000 0.237 211 D C -0.719 175.687 176.300 0.177 0.000 1.123 211 D CA -0.013 54.060 54.000 0.122 0.000 0.856 211 D CB 2.116 42.956 40.800 0.065 0.000 1.552 211 D HN 0.495 nan 8.370 nan 0.000 0.480 212 V N -1.202 118.784 119.914 0.120 0.000 2.815 212 V HA 1.037 5.157 4.120 -0.000 0.000 0.314 212 V C -0.369 175.764 176.094 0.065 0.000 1.064 212 V CA -0.562 61.814 62.300 0.127 0.000 0.952 212 V CB 1.398 33.272 31.823 0.085 0.000 1.020 212 V HN 0.736 nan 8.190 nan 0.000 0.439 213 A N 2.007 124.859 122.820 0.054 0.000 2.557 213 A HA 0.895 5.215 4.320 -0.000 0.000 0.292 213 A C -0.479 177.121 177.584 0.027 0.000 1.139 213 A CA -0.533 51.518 52.037 0.022 0.000 0.665 213 A CB 1.587 20.581 19.000 -0.010 0.000 1.285 213 A HN 0.967 nan 8.150 nan 0.000 0.433 214 T N 0.415 114.984 114.554 0.025 0.000 2.861 214 T HA 0.543 4.893 4.350 -0.000 0.000 0.287 214 T C 1.272 176.000 174.700 0.046 0.000 1.003 214 T CA 0.371 62.495 62.100 0.041 0.000 0.977 214 T CB 1.529 70.422 68.868 0.040 0.000 0.996 214 T HN 1.559 nan 8.240 nan 0.000 0.448 215 A N 2.521 125.386 122.820 0.074 0.000 1.958 215 A HA -0.148 4.172 4.320 -0.000 0.000 0.221 215 A C 2.364 179.995 177.584 0.078 0.000 1.178 215 A CA 2.668 54.768 52.037 0.106 0.000 0.642 215 A CB -0.909 18.176 19.000 0.142 0.000 0.816 215 A HN 0.908 nan 8.150 nan 0.000 0.453 216 S N 0.022 115.757 115.700 0.059 0.000 2.428 216 S HA -0.111 4.359 4.470 -0.000 0.000 0.230 216 S C 1.254 175.875 174.600 0.034 0.000 1.014 216 S CA 1.158 59.385 58.200 0.044 0.000 0.957 216 S CB -0.270 62.952 63.200 0.038 0.000 0.784 216 S HN 0.868 nan 8.310 nan 0.000 0.499 217 E N 0.359 120.578 120.200 0.031 0.000 2.714 217 E HA 0.379 4.729 4.350 -0.000 0.000 0.219 217 E C -0.098 176.513 176.600 0.018 0.000 0.979 217 E CA -0.454 55.959 56.400 0.022 0.000 1.092 217 E CB 0.354 30.065 29.700 0.019 0.000 1.049 217 E HN 0.230 nan 8.360 nan 0.000 0.487 218 V N 2.952 122.878 119.914 0.020 0.000 2.599 218 V HA 0.053 4.173 4.120 -0.000 0.000 0.300 218 V C -0.478 175.619 176.094 0.006 0.000 1.034 218 V CA 0.128 62.432 62.300 0.007 0.000 1.115 218 V CB -0.046 31.777 31.823 -0.000 0.000 0.934 218 V HN 0.554 nan 8.190 nan 0.000 0.485 219 N N 3.573 122.274 118.700 0.001 0.000 2.741 219 N HA 0.425 5.165 4.740 -0.000 0.000 0.310 219 N C 0.681 176.188 175.510 -0.004 0.000 1.295 219 N CA -0.089 52.961 53.050 -0.000 0.000 0.893 219 N CB 0.615 39.104 38.487 0.003 0.000 1.247 219 N HN 0.422 nan 8.380 nan 0.000 0.596 220 T N -0.422 114.130 114.554 -0.004 0.000 2.720 220 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 220 T C 1.104 175.804 174.700 0.000 0.000 1.037 220 T CA 1.515 63.612 62.100 -0.005 0.000 1.144 220 T CB -0.355 68.511 68.868 -0.004 0.000 0.864 220 T HN 0.533 nan 8.240 nan 0.000 0.444 221 E N 0.783 120.984 120.200 0.003 0.000 2.150 221 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 221 E C 1.973 178.577 176.600 0.007 0.000 0.985 221 E CA 0.930 57.334 56.400 0.007 0.000 0.814 221 E CB -0.115 29.590 29.700 0.009 0.000 0.752 221 E HN 0.471 nan 8.360 nan 0.000 0.466 222 D N 0.660 121.060 120.400 0.000 0.000 2.084 222 D HA -0.144 4.496 4.640 -0.000 0.000 0.194 222 D C 1.891 178.182 176.300 -0.014 0.000 0.990 222 D CA 0.857 54.852 54.000 -0.008 0.000 0.826 222 D CB -0.084 40.704 40.800 -0.019 0.000 0.971 222 D HN 0.086 nan 8.370 nan 0.000 0.453 223 L N 0.088 121.303 121.223 -0.015 0.000 2.141 223 L HA 0.057 4.397 4.340 -0.000 0.000 0.209 223 L C 1.126 178.001 176.870 0.009 0.000 1.094 223 L CA 0.709 55.542 54.840 -0.011 0.000 0.763 223 L CB -0.945 41.109 42.059 -0.007 0.000 0.908 223 L HN -0.088 nan 8.230 nan 0.000 0.437 224 A N 0.198 123.026 122.820 0.015 0.000 3.317 224 A HA 0.495 4.815 4.320 -0.000 0.000 0.307 224 A C -2.393 175.207 177.584 0.027 0.000 1.003 224 A CA -1.022 51.031 52.037 0.027 0.000 0.882 224 A CB -0.146 18.866 19.000 0.019 0.000 1.136 224 A HN -0.063 nan 8.150 nan 0.000 0.488 225 P HA 0.092 nan 4.420 nan 0.000 0.260 225 P C 1.174 178.486 177.300 0.020 0.000 1.172 225 P CA 2.217 65.333 63.100 0.027 0.000 0.760 225 P CB 0.646 32.367 31.700 0.035 0.000 0.773 226 G N 3.126 111.934 108.800 0.014 0.000 2.184 226 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.264 226 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.264 226 G C 0.839 175.745 174.900 0.010 0.000 0.975 226 G CA 0.404 45.511 45.100 0.010 0.000 0.642 226 G HN 1.085 nan 8.290 nan 0.000 0.536 227 G N -1.459 107.349 108.800 0.013 0.000 2.157 227 G HA2 0.258 4.218 3.960 -0.000 0.000 0.239 227 G HA3 0.258 4.218 3.960 -0.000 0.000 0.239 227 G C 0.532 175.441 174.900 0.015 0.000 0.982 227 G CA 1.104 46.212 45.100 0.012 0.000 0.650 227 G HN 2.291 nan 8.290 nan 0.000 0.527 228 A N 1.014 123.846 122.820 0.020 0.000 2.260 228 A HA 0.769 5.089 4.320 -0.000 0.000 0.312 228 A C -1.747 175.862 177.584 0.041 0.000 1.321 228 A CA -1.269 50.784 52.037 0.027 0.000 0.928 228 A CB 0.810 19.824 19.000 0.023 0.000 1.158 228 A HN 0.148 nan 8.150 nan 0.000 0.542 229 P HA 0.379 nan 4.420 nan 0.000 0.272 229 P C 0.711 178.051 177.300 0.067 0.000 1.230 229 P CA 1.147 64.272 63.100 0.042 0.000 0.788 229 P CB 0.684 32.402 31.700 0.029 0.000 0.949 230 G N 0.298 109.135 108.800 0.061 0.000 2.467 230 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.242 230 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.242 230 G C -0.169 174.774 174.900 0.073 0.000 1.127 230 G CA -0.618 44.525 45.100 0.070 0.000 0.924 230 G HN 0.679 nan 8.290 nan 0.000 0.499 231 R N 0.003 120.508 120.500 0.008 0.000 2.357 231 R HA 0.535 4.875 4.340 -0.000 0.000 0.296 231 R C 0.616 176.655 176.300 -0.436 0.000 1.052 231 R CA -0.988 55.034 56.100 -0.130 0.000 0.988 231 R CB 0.422 30.704 30.300 -0.030 0.000 1.025 231 R HN 0.389 nan 8.270 nan 0.000 0.469 232 L N 4.667 125.281 121.223 -1.015 0.000 2.597 232 L HA 0.120 4.460 4.340 -0.000 0.000 0.271 232 L C -0.894 175.665 176.870 -0.519 0.000 1.157 232 L CA 1.199 55.592 54.840 -0.745 0.000 0.928 232 L CB 0.471 42.042 42.059 -0.813 0.000 1.216 232 L HN 0.677 nan 8.230 nan 0.000 0.481 233 T N 3.709 118.034 114.554 -0.382 0.000 2.940 233 T HA 0.653 5.003 4.350 -0.000 0.000 0.288 233 T C -0.871 173.608 174.700 -0.368 0.000 1.045 233 T CA -0.535 61.340 62.100 -0.376 0.000 1.018 233 T CB 2.074 70.804 68.868 -0.230 0.000 1.151 233 T HN 0.464 nan 8.240 nan 0.000 0.529 234 V N 2.144 121.769 119.914 -0.481 0.000 2.532 234 V HA 0.653 4.773 4.120 -0.000 0.000 0.294 234 V C -1.759 174.154 176.094 -0.302 0.000 1.036 234 V CA -0.725 61.354 62.300 -0.369 0.000 0.876 234 V CB 0.176 31.662 31.823 -0.562 0.000 1.012 234 V HN 0.737 nan 8.190 nan 0.000 0.432 235 F N 3.184 123.033 119.950 -0.167 0.000 2.410 235 F HA 0.719 5.246 4.527 0.000 0.000 0.324 235 F C 0.968 176.722 175.800 -0.075 0.000 1.093 235 F CA -0.345 57.607 58.000 -0.080 0.000 1.028 235 F CB 1.784 40.764 39.000 -0.032 0.000 1.309 235 F HN 0.429 nan 8.300 nan 0.000 0.499 236 T N 0.063 114.751 114.554 0.224 0.000 2.855 236 T HA 0.194 4.544 4.350 -0.000 0.000 0.281 236 T C 0.799 175.587 174.700 0.145 0.000 1.007 236 T CA -0.410 61.782 62.100 0.153 0.000 1.009 236 T CB 1.400 70.372 68.868 0.173 0.000 0.983 236 T HN 0.672 nan 8.240 nan 0.000 0.455 237 E N 2.782 123.043 120.200 0.101 0.000 2.181 237 E HA -0.218 4.132 4.350 -0.000 0.000 0.225 237 E C 1.880 178.519 176.600 0.066 0.000 1.073 237 E CA 2.802 59.240 56.400 0.064 0.000 0.916 237 E CB -0.470 29.264 29.700 0.057 0.000 0.793 237 E HN 0.558 nan 8.360 nan 0.000 0.472 238 S N -0.185 115.566 115.700 0.084 0.000 2.371 238 S HA -0.022 4.448 4.470 -0.000 0.000 0.224 238 S C 2.024 176.689 174.600 0.109 0.000 1.029 238 S CA 0.876 59.124 58.200 0.081 0.000 0.978 238 S CB -0.532 62.715 63.200 0.078 0.000 0.833 238 S HN 0.563 nan 8.310 nan 0.000 0.466 239 A N 1.884 124.797 122.820 0.156 0.000 1.892 239 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 239 A C 2.105 179.850 177.584 0.269 0.000 1.188 239 A CA 1.313 53.485 52.037 0.225 0.000 0.631 239 A CB -0.925 18.240 19.000 0.276 0.000 0.822 239 A HN 0.453 nan 8.150 nan 0.000 0.447 240 L N -0.901 120.447 121.223 0.208 0.000 2.013 240 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 240 L C 2.945 179.828 176.870 0.023 0.000 1.073 240 L CA 1.700 56.540 54.840 0.001 0.000 0.753 240 L CB -0.446 41.530 42.059 -0.139 0.000 0.890 240 L HN 0.465 nan 8.230 nan 0.000 0.432 241 A N -0.849 121.993 122.820 0.037 0.000 1.930 241 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 241 A C 2.168 179.787 177.584 0.059 0.000 1.175 241 A CA 1.648 53.706 52.037 0.034 0.000 0.627 241 A CB -0.487 18.528 19.000 0.025 0.000 0.815 241 A HN 0.572 nan 8.150 nan 0.000 0.443 242 E N -0.390 119.858 120.200 0.080 0.000 2.106 242 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 242 E C 1.641 178.295 176.600 0.090 0.000 0.984 242 E CA 1.059 57.506 56.400 0.078 0.000 0.806 242 E CB -0.085 29.666 29.700 0.084 0.000 0.750 242 E HN 0.246 nan 8.360 nan 0.000 0.458 243 V N 0.808 120.801 119.914 0.132 0.000 2.913 243 V HA -0.179 3.941 4.120 -0.000 0.000 0.260 243 V C 2.118 178.263 176.094 0.085 0.000 1.098 243 V CA 1.412 63.797 62.300 0.141 0.000 1.121 243 V CB -0.344 31.642 31.823 0.271 0.000 0.714 243 V HN 0.448 nan 8.190 nan 0.000 0.487 244 A N -0.400 122.472 122.820 0.086 0.000 2.015 244 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 244 A C 1.838 179.441 177.584 0.032 0.000 1.163 244 A CA 1.464 53.541 52.037 0.066 0.000 0.646 244 A CB -0.265 18.773 19.000 0.064 0.000 0.806 244 A HN 0.650 nan 8.150 nan 0.000 0.448 245 E N -0.189 120.030 120.200 0.031 0.000 2.394 245 E HA 0.080 4.430 4.350 -0.000 0.000 0.191 245 E C 0.283 176.892 176.600 0.013 0.000 1.044 245 E CA -0.423 55.989 56.400 0.020 0.000 0.939 245 E CB 0.326 30.039 29.700 0.022 0.000 1.089 245 E HN 0.354 nan 8.360 nan 0.000 0.456 246 R N 0.000 120.505 120.500 0.009 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.101 56.100 0.002 0.000 0.921 246 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535