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 2h8d_1_D DATA FIRST_RESID 1 DATA SEQUENCE VEWTDKERSI ISDIFSHMDY DDIGPKALSR CLIVYPWTQR HFSGFGNLYN DATA SEQUENCE AEAIIGNANV AAHGIKVLHG LDRGVKNMDN IAATYADLST LHSEKLHVDP DATA SEQUENCE DNFKLLSDCI TIVLAAKMGH AFTAETQGAF QKFLAVVVSA LGKQYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.860 176.094 -0.389 0.000 1.182 1 V CA 0.000 62.066 62.300 -0.390 0.000 1.235 1 V CB 0.000 31.434 31.823 -0.648 0.000 1.184 2 E N 5.808 125.797 120.200 -0.352 0.000 2.134 2 E HA 0.358 4.721 4.350 0.023 0.000 0.278 2 E C -1.410 175.048 176.600 -0.237 0.000 0.959 2 E CA -0.574 55.703 56.400 -0.204 0.000 0.783 2 E CB 1.293 30.937 29.700 -0.092 0.000 1.095 2 E HN 0.603 nan 8.360 nan 0.000 0.399 3 W N 2.108 123.426 121.300 0.029 0.000 2.438 3 W HA 0.264 4.937 4.660 0.022 0.000 0.324 3 W C 0.806 177.341 176.519 0.026 0.000 1.119 3 W CA -0.673 56.693 57.345 0.034 0.000 1.221 3 W CB 1.709 31.195 29.460 0.043 0.000 1.253 3 W HN 0.426 nan 8.180 nan 0.000 0.555 4 T N -1.717 113.012 114.554 0.291 0.000 2.899 4 T HA 0.122 4.485 4.350 0.023 0.000 0.284 4 T C 0.699 175.488 174.700 0.150 0.000 1.004 4 T CA -0.508 61.694 62.100 0.171 0.000 1.043 4 T CB 1.276 70.217 68.868 0.122 0.000 1.013 4 T HN 0.375 nan 8.240 nan 0.000 0.518 5 D N 0.250 120.706 120.400 0.093 0.000 2.144 5 D HA -0.069 4.585 4.640 0.023 0.000 0.199 5 D C 1.878 178.208 176.300 0.049 0.000 0.984 5 D CA 1.230 55.266 54.000 0.060 0.000 0.834 5 D CB -0.100 40.724 40.800 0.042 0.000 0.955 5 D HN 0.717 nan 8.370 nan 0.000 0.465 6 K N 0.610 121.045 120.400 0.058 0.000 2.057 6 K HA -0.119 4.214 4.320 0.023 0.000 0.206 6 K C 1.896 178.532 176.600 0.059 0.000 1.050 6 K CA 1.036 57.352 56.287 0.048 0.000 0.935 6 K CB 0.157 32.685 32.500 0.047 0.000 0.715 6 K HN 0.071 nan 8.250 nan 0.000 0.439 7 E N -0.024 120.239 120.200 0.106 0.000 2.077 7 E HA -0.183 4.180 4.350 0.023 0.000 0.193 7 E C 2.091 178.701 176.600 0.015 0.000 0.989 7 E CA 1.185 57.666 56.400 0.136 0.000 0.800 7 E CB 0.032 29.934 29.700 0.338 0.000 0.746 7 E HN 0.231 nan 8.360 nan 0.000 0.452 8 R N 0.253 120.740 120.500 -0.022 0.000 2.105 8 R HA -0.130 4.224 4.340 0.023 0.000 0.239 8 R C 2.604 178.844 176.300 -0.100 0.000 1.135 8 R CA 1.432 57.447 56.100 -0.143 0.000 0.967 8 R CB -0.362 29.877 30.300 -0.102 0.000 0.861 8 R HN 0.043 nan 8.270 nan 0.000 0.442 9 S N 0.553 116.230 115.700 -0.038 0.000 2.371 9 S HA -0.043 4.440 4.470 0.023 0.000 0.224 9 S C 1.949 176.542 174.600 -0.011 0.000 1.029 9 S CA 0.707 58.893 58.200 -0.022 0.000 0.978 9 S CB -0.063 63.135 63.200 -0.003 0.000 0.833 9 S HN 0.186 nan 8.310 nan 0.000 0.466 10 I N 1.090 121.661 120.570 0.002 0.000 2.163 10 I HA -0.194 3.990 4.170 0.023 0.000 0.243 10 I C 2.030 178.164 176.117 0.028 0.000 1.085 10 I CA 1.087 62.398 61.300 0.018 0.000 1.347 10 I CB -0.373 37.646 38.000 0.031 0.000 1.044 10 I HN 0.314 nan 8.210 nan 0.000 0.408 11 I N 0.014 120.583 120.570 -0.002 0.000 2.202 11 I HA -0.260 3.924 4.170 0.023 0.000 0.242 11 I C 2.751 178.895 176.117 0.045 0.000 1.091 11 I CA 1.341 62.643 61.300 0.004 0.000 1.368 11 I CB -1.016 36.825 38.000 -0.264 0.000 1.058 11 I HN 0.129 nan 8.210 nan 0.000 0.410 12 S N 0.161 115.825 115.700 -0.060 0.000 2.365 12 S HA -0.296 4.188 4.470 0.023 0.000 0.225 12 S C 1.988 176.605 174.600 0.028 0.000 1.039 12 S CA 2.161 60.338 58.200 -0.038 0.000 1.033 12 S CB -0.425 62.733 63.200 -0.069 0.000 0.887 12 S HN 0.572 nan 8.310 nan 0.000 0.447 13 D N 0.380 120.795 120.400 0.026 0.000 2.117 13 D HA -0.021 4.632 4.640 0.023 0.000 0.198 13 D C 1.904 178.244 176.300 0.067 0.000 0.982 13 D CA 1.201 55.226 54.000 0.042 0.000 0.828 13 D CB -0.403 40.432 40.800 0.059 0.000 0.967 13 D HN 0.527 nan 8.370 nan 0.000 0.464 14 I N -0.534 120.063 120.570 0.046 0.000 2.127 14 I HA -0.273 3.911 4.170 0.023 0.000 0.241 14 I C 1.788 177.831 176.117 -0.122 0.000 1.075 14 I CA 0.968 62.230 61.300 -0.064 0.000 1.334 14 I CB -0.304 37.597 38.000 -0.164 0.000 1.040 14 I HN -0.002 nan 8.210 nan 0.000 0.405 15 F N 0.196 120.112 119.950 -0.055 0.000 2.604 15 F HA -0.090 4.450 4.527 0.022 0.000 0.298 15 F C 2.516 178.319 175.800 0.005 0.000 1.131 15 F CA 0.745 58.727 58.000 -0.029 0.000 1.457 15 F CB -0.369 38.617 39.000 -0.023 0.000 1.095 15 F HN -0.056 nan 8.300 nan 0.000 0.574 16 S N -1.937 113.813 115.700 0.084 0.000 2.496 16 S HA -0.058 4.426 4.470 0.023 0.000 0.224 16 S C 1.479 175.994 174.600 -0.141 0.000 0.996 16 S CA 0.460 58.638 58.200 -0.037 0.000 0.927 16 S CB -0.241 62.878 63.200 -0.136 0.000 0.774 16 S HN 0.404 nan 8.310 nan 0.000 0.524 17 H N -0.253 118.820 119.070 0.005 0.000 2.622 17 H HA 0.337 4.907 4.556 0.023 0.000 0.269 17 H C 0.445 175.744 175.328 -0.048 0.000 0.977 17 H CA -0.021 56.015 56.048 -0.020 0.000 1.179 17 H CB 0.092 29.826 29.762 -0.046 0.000 1.458 17 H HN 0.340 nan 8.280 nan 0.000 0.531 18 M N 1.524 121.129 119.600 0.008 0.000 2.233 18 M HA 0.023 4.517 4.480 0.023 0.000 0.350 18 M C -0.425 175.873 176.300 -0.002 0.000 1.176 18 M CA -0.098 55.125 55.300 -0.128 0.000 1.150 18 M CB 0.661 33.007 32.600 -0.424 0.000 1.530 18 M HN -0.099 nan 8.290 nan 0.000 0.459 19 D N 3.748 124.128 120.400 -0.033 0.000 2.467 19 D HA 0.107 4.761 4.640 0.023 0.000 0.220 19 D C 0.061 176.385 176.300 0.040 0.000 1.103 19 D CA -0.075 53.962 54.000 0.061 0.000 0.886 19 D CB 0.324 41.142 40.800 0.030 0.000 1.025 19 D HN 0.483 nan 8.370 nan 0.000 0.514 20 Y N 1.493 121.764 120.300 -0.049 0.000 2.274 20 Y HA -0.119 4.445 4.550 0.024 0.000 0.290 20 Y C 2.054 177.945 175.900 -0.016 0.000 1.145 20 Y CA 0.824 58.876 58.100 -0.079 0.000 1.203 20 Y CB 0.050 38.385 38.460 -0.208 0.000 0.984 20 Y HN 0.437 nan 8.280 nan 0.000 0.533 21 D N -0.409 120.097 120.400 0.177 0.000 2.224 21 D HA -0.143 4.511 4.640 0.023 0.000 0.205 21 D C 1.481 177.819 176.300 0.063 0.000 0.965 21 D CA 1.312 55.383 54.000 0.118 0.000 0.852 21 D CB 0.008 40.869 40.800 0.102 0.000 0.947 21 D HN 0.441 nan 8.370 nan 0.000 0.494 22 D N -0.279 120.142 120.400 0.034 0.000 2.202 22 D HA -0.048 4.606 4.640 0.023 0.000 0.214 22 D C 2.172 178.458 176.300 -0.024 0.000 0.967 22 D CA 0.362 54.361 54.000 -0.001 0.000 0.871 22 D CB 0.219 41.008 40.800 -0.019 0.000 1.020 22 D HN -0.082 nan 8.370 nan 0.000 0.474 23 I N 0.961 121.497 120.570 -0.056 0.000 2.252 23 I HA -0.010 4.173 4.170 0.023 0.000 0.245 23 I C 2.527 178.616 176.117 -0.047 0.000 1.102 23 I CA 1.342 62.589 61.300 -0.088 0.000 1.385 23 I CB -1.659 36.239 38.000 -0.170 0.000 1.064 23 I HN 0.160 nan 8.210 nan 0.000 0.414 24 G N 2.361 111.152 108.800 -0.015 0.000 2.480 24 G HA2 -0.202 3.771 3.960 0.023 0.000 0.216 24 G HA3 -0.202 3.771 3.960 0.023 0.000 0.216 24 G C -0.454 174.474 174.900 0.046 0.000 1.200 24 G CA 0.801 45.923 45.100 0.036 0.000 0.782 24 G HN 0.310 nan 8.290 nan 0.000 0.554 25 P HA -0.009 nan 4.420 nan 0.000 0.215 25 P C 1.743 179.047 177.300 0.007 0.000 1.157 25 P CA 1.406 64.528 63.100 0.038 0.000 0.863 25 P CB -0.022 31.701 31.700 0.039 0.000 0.787 26 K N -0.468 119.927 120.400 -0.009 0.000 2.097 26 K HA -0.081 4.253 4.320 0.023 0.000 0.206 26 K C 2.138 178.722 176.600 -0.028 0.000 1.049 26 K CA 1.561 57.832 56.287 -0.028 0.000 0.933 26 K CB -0.619 31.855 32.500 -0.043 0.000 0.717 26 K HN 0.052 nan 8.250 nan 0.000 0.442 27 A N 1.003 123.814 122.820 -0.015 0.000 1.929 27 A HA -0.094 4.240 4.320 0.023 0.000 0.216 27 A C 2.032 179.625 177.584 0.014 0.000 1.176 27 A CA 0.870 52.907 52.037 -0.001 0.000 0.628 27 A CB -0.325 18.684 19.000 0.016 0.000 0.816 27 A HN 0.201 nan 8.150 nan 0.000 0.444 28 L N -0.365 120.870 121.223 0.021 0.000 2.109 28 L HA -0.018 4.336 4.340 0.023 0.000 0.207 28 L C 2.480 179.314 176.870 -0.060 0.000 1.086 28 L CA 2.215 57.062 54.840 0.011 0.000 0.760 28 L CB -0.688 41.396 42.059 0.042 0.000 0.910 28 L HN 0.272 nan 8.230 nan 0.000 0.437 29 S N -0.386 115.279 115.700 -0.057 0.000 2.353 29 S HA -0.246 4.237 4.470 0.023 0.000 0.222 29 S C 2.117 176.664 174.600 -0.089 0.000 1.035 29 S CA 1.669 59.822 58.200 -0.080 0.000 1.025 29 S CB -0.346 62.822 63.200 -0.054 0.000 0.902 29 S HN 0.455 nan 8.310 nan 0.000 0.440 30 R N 0.065 120.523 120.500 -0.071 0.000 2.091 30 R HA -0.138 4.216 4.340 0.023 0.000 0.238 30 R C 2.694 178.933 176.300 -0.101 0.000 1.136 30 R CA 1.681 57.730 56.100 -0.086 0.000 0.959 30 R CB -0.777 29.484 30.300 -0.065 0.000 0.856 30 R HN 0.523 nan 8.270 nan 0.000 0.437 31 C N 0.419 119.693 119.300 -0.044 0.000 2.425 31 C HA -0.008 4.466 4.460 0.023 0.000 0.277 31 C C 2.404 177.337 174.990 -0.095 0.000 1.280 31 C CA 0.636 59.659 59.018 0.008 0.000 1.744 31 C CB -0.966 26.817 27.740 0.071 0.000 1.989 31 C HN 0.570 nan 8.230 nan 0.000 0.491 32 L N 0.170 121.312 121.223 -0.136 0.000 2.376 32 L HA 0.007 4.361 4.340 0.023 0.000 0.219 32 L C 2.262 179.013 176.870 -0.199 0.000 1.133 32 L CA 0.961 55.692 54.840 -0.182 0.000 0.816 32 L CB -0.419 41.509 42.059 -0.219 0.000 0.933 32 L HN 0.401 nan 8.230 nan 0.000 0.449 33 I N -1.286 119.172 120.570 -0.188 0.000 2.385 33 I HA -0.138 4.045 4.170 0.023 0.000 0.244 33 I C 2.292 178.255 176.117 -0.257 0.000 1.089 33 I CA 0.584 61.771 61.300 -0.188 0.000 1.410 33 I CB -0.111 37.801 38.000 -0.147 0.000 1.117 33 I HN -0.076 nan 8.210 nan 0.000 0.429 34 V N -0.168 119.536 119.914 -0.350 0.000 2.548 34 V HA -0.188 3.946 4.120 0.023 0.000 0.249 34 V C 0.192 175.787 176.094 -0.833 0.000 1.055 34 V CA 1.389 63.335 62.300 -0.589 0.000 1.065 34 V CB -0.630 30.754 31.823 -0.731 0.000 0.681 34 V HN 0.352 nan 8.190 nan 0.000 0.462 35 Y N -1.092 118.925 120.300 -0.472 0.000 2.584 35 Y HA 0.397 4.954 4.550 0.012 0.000 0.358 35 Y C -2.116 173.133 175.900 -1.084 0.000 1.028 35 Y CA -2.881 54.590 58.100 -1.049 0.000 1.148 35 Y CB 0.463 38.340 38.460 -0.973 0.000 1.126 35 Y HN 0.199 nan 8.280 nan 0.000 0.658 36 P HA -0.116 nan 4.420 nan 0.000 0.230 36 P C 1.060 178.266 177.300 -0.158 0.000 1.158 36 P CA 1.121 64.055 63.100 -0.278 0.000 0.769 36 P CB -0.126 31.489 31.700 -0.142 0.000 0.807 37 W N -0.128 121.192 121.300 0.033 0.000 2.611 37 W HA -0.034 4.631 4.660 0.009 0.000 0.251 37 W C 1.347 177.884 176.519 0.029 0.000 1.265 37 W CA 1.216 58.566 57.345 0.008 0.000 1.295 37 W CB -2.359 27.104 29.460 0.005 0.000 1.129 37 W HN -0.077 nan 8.180 nan 0.000 0.630 38 T N -1.786 112.650 114.554 -0.197 0.000 3.051 38 T HA -0.151 4.213 4.350 0.023 0.000 0.269 38 T C 1.474 176.293 174.700 0.198 0.000 1.127 38 T CA 1.306 63.434 62.100 0.047 0.000 1.107 38 T CB -0.499 68.362 68.868 -0.011 0.000 0.898 38 T HN 0.449 nan 8.240 nan 0.000 0.517 39 Q N 0.425 120.274 119.800 0.082 0.000 2.437 39 Q HA 0.046 4.400 4.340 0.023 0.000 0.210 39 Q C 2.337 178.373 176.000 0.060 0.000 0.972 39 Q CA 0.416 56.296 55.803 0.128 0.000 0.903 39 Q CB -0.286 28.433 28.738 -0.032 0.000 0.967 39 Q HN 0.568 nan 8.270 nan 0.000 0.486 40 R N 0.345 120.805 120.500 -0.067 0.000 2.154 40 R HA -0.193 4.161 4.340 0.023 0.000 0.248 40 R C 0.925 176.926 176.300 -0.499 0.000 1.155 40 R CA 1.350 57.267 56.100 -0.304 0.000 0.979 40 R CB 0.042 30.067 30.300 -0.458 0.000 0.869 40 R HN 0.437 nan 8.270 nan 0.000 0.452 41 H N -1.911 117.007 119.070 -0.253 0.000 2.520 41 H HA 0.072 4.641 4.556 0.022 0.000 0.284 41 H C -0.355 174.409 175.328 -0.940 0.000 1.037 41 H CA 0.226 55.931 56.048 -0.572 0.000 1.168 41 H CB 0.371 29.696 29.762 -0.729 0.000 1.497 41 H HN 0.155 nan 8.280 nan 0.000 0.547 42 F N -0.153 119.590 119.950 -0.345 0.000 2.818 42 F HA 0.250 4.789 4.527 0.021 0.000 0.369 42 F C 1.573 177.141 175.800 -0.385 0.000 1.327 42 F CA -0.297 57.224 58.000 -0.798 0.000 1.211 42 F CB 0.640 39.034 39.000 -1.010 0.000 1.036 42 F HN -0.113 nan 8.300 nan 0.000 0.510 43 S N 1.126 116.808 115.700 -0.029 0.000 2.531 43 S HA -0.241 4.243 4.470 0.023 0.000 0.235 43 S C 2.282 176.997 174.600 0.193 0.000 1.061 43 S CA 2.109 60.358 58.200 0.082 0.000 1.250 43 S CB -0.842 62.398 63.200 0.068 0.000 1.183 43 S HN 0.630 nan 8.310 nan 0.000 0.413 44 G N -0.109 108.844 108.800 0.254 0.000 3.028 44 G HA2 0.010 3.983 3.960 0.023 0.000 0.205 44 G HA3 0.010 3.983 3.960 0.023 0.000 0.205 44 G C 0.380 175.507 174.900 0.378 0.000 1.182 44 G CA -0.117 45.141 45.100 0.263 0.000 0.860 44 G HN 0.367 nan 8.290 nan 0.000 0.507 45 F N 1.107 121.125 119.950 0.112 0.000 2.771 45 F HA 0.293 4.835 4.527 0.025 0.000 0.299 45 F C 1.788 177.636 175.800 0.080 0.000 1.177 45 F CA 0.053 58.117 58.000 0.107 0.000 1.450 45 F CB -0.463 38.620 39.000 0.138 0.000 1.114 45 F HN 0.355 nan 8.300 nan 0.000 0.587 46 G N 0.200 109.149 108.800 0.248 0.000 2.549 46 G HA2 -0.219 3.754 3.960 0.023 0.000 0.404 46 G HA3 -0.219 3.754 3.960 0.023 0.000 0.404 46 G C -0.684 174.320 174.900 0.173 0.000 1.292 46 G CA -0.900 44.298 45.100 0.163 0.000 0.935 46 G HN 0.190 nan 8.290 nan 0.000 0.512 47 N N 0.345 119.131 118.700 0.143 0.000 2.431 47 N HA 0.349 5.102 4.740 0.023 0.000 0.265 47 N C 1.022 176.652 175.510 0.200 0.000 1.184 47 N CA -0.137 53.023 53.050 0.182 0.000 0.943 47 N CB 0.280 38.834 38.487 0.112 0.000 1.080 47 N HN 0.536 nan 8.380 nan 0.000 0.477 48 L N 3.793 125.169 121.223 0.255 0.000 3.017 48 L HA 0.228 4.582 4.340 0.023 0.000 0.255 48 L C -0.522 176.361 176.870 0.022 0.000 1.247 48 L CA -0.328 54.568 54.840 0.092 0.000 1.038 48 L CB -0.197 41.852 42.059 -0.016 0.000 1.380 48 L HN 0.430 nan 8.230 nan 0.000 0.548 49 Y N 1.473 121.776 120.300 0.005 0.000 2.751 49 Y HA 0.469 5.034 4.550 0.025 0.000 0.333 49 Y C 0.252 176.150 175.900 -0.003 0.000 1.122 49 Y CA -0.863 57.238 58.100 0.002 0.000 1.367 49 Y CB 0.037 38.502 38.460 0.008 0.000 1.242 49 Y HN 0.260 nan 8.280 nan 0.000 0.505 50 N N 0.122 118.863 118.700 0.069 0.000 7.581 50 N HA -0.021 4.732 4.740 0.023 0.000 0.080 50 N C -0.166 175.342 175.510 -0.004 0.000 0.991 50 N CA 0.405 53.476 53.050 0.034 0.000 1.347 50 N CB -0.223 38.294 38.487 0.050 0.000 1.256 50 N HN 0.384 nan 8.380 nan 0.000 1.164 51 A N 2.669 125.477 122.820 -0.020 0.000 1.898 51 A HA -0.060 4.273 4.320 0.023 0.000 0.216 51 A C 1.529 179.099 177.584 -0.023 0.000 1.181 51 A CA 1.542 53.557 52.037 -0.036 0.000 0.620 51 A CB -0.348 18.627 19.000 -0.043 0.000 0.819 51 A HN 0.720 nan 8.150 nan 0.000 0.442 52 E N 0.053 120.247 120.200 -0.010 0.000 2.077 52 E HA -0.155 4.208 4.350 0.023 0.000 0.193 52 E C 2.351 178.954 176.600 0.005 0.000 0.989 52 E CA 1.237 57.635 56.400 -0.003 0.000 0.800 52 E CB -0.525 29.177 29.700 0.002 0.000 0.746 52 E HN 0.565 nan 8.360 nan 0.000 0.452 53 A N 1.040 123.869 122.820 0.015 0.000 1.933 53 A HA -0.148 4.185 4.320 0.023 0.000 0.218 53 A C 2.275 179.872 177.584 0.021 0.000 1.175 53 A CA 1.056 53.111 52.037 0.030 0.000 0.628 53 A CB -0.521 18.512 19.000 0.055 0.000 0.814 53 A HN 0.160 nan 8.150 nan 0.000 0.444 54 I N -0.624 119.945 120.570 -0.003 0.000 2.277 54 I HA -0.152 4.031 4.170 0.023 0.000 0.243 54 I C 2.010 178.114 176.117 -0.022 0.000 1.094 54 I CA 1.066 62.350 61.300 -0.026 0.000 1.393 54 I CB -0.202 37.758 38.000 -0.066 0.000 1.078 54 I HN 0.242 nan 8.210 nan 0.000 0.417 55 I N 0.642 121.198 120.570 -0.022 0.000 2.916 55 I HA -0.130 4.053 4.170 0.023 0.000 0.267 55 I C 2.093 178.209 176.117 -0.002 0.000 1.263 55 I CA 1.062 62.351 61.300 -0.018 0.000 1.471 55 I CB -0.463 37.523 38.000 -0.023 0.000 1.089 55 I HN 0.243 nan 8.210 nan 0.000 0.468 56 G N -0.050 108.755 108.800 0.007 0.000 3.126 56 G HA2 -0.043 3.931 3.960 0.023 0.000 0.224 56 G HA3 -0.043 3.931 3.960 0.023 0.000 0.224 56 G C 0.538 175.454 174.900 0.027 0.000 1.142 56 G CA -0.300 44.810 45.100 0.016 0.000 0.759 56 G HN 0.217 nan 8.290 nan 0.000 0.550 57 N N 1.378 120.099 118.700 0.035 0.000 2.452 57 N HA 0.212 4.966 4.740 0.023 0.000 0.266 57 N C 1.525 177.073 175.510 0.063 0.000 1.175 57 N CA 0.365 53.451 53.050 0.060 0.000 0.945 57 N CB 1.439 39.976 38.487 0.084 0.000 1.063 57 N HN 0.033 nan 8.380 nan 0.000 0.472 58 A N 4.896 127.746 122.820 0.050 0.000 1.930 58 A HA -0.162 4.172 4.320 0.023 0.000 0.217 58 A C 1.778 179.390 177.584 0.045 0.000 1.175 58 A CA 1.051 53.111 52.037 0.039 0.000 0.627 58 A CB -0.168 18.842 19.000 0.016 0.000 0.815 58 A HN 0.800 nan 8.150 nan 0.000 0.443 59 N N 0.263 118.982 118.700 0.032 0.000 2.188 59 N HA -0.102 4.652 4.740 0.023 0.000 0.184 59 N C 1.708 177.374 175.510 0.261 0.000 1.018 59 N CA 1.522 54.536 53.050 -0.061 0.000 0.858 59 N CB -0.483 37.768 38.487 -0.394 0.000 0.989 59 N HN 0.278 nan 8.380 nan 0.000 0.426 60 V N 1.975 122.089 119.914 0.333 0.000 2.358 60 V HA -0.173 3.961 4.120 0.023 0.000 0.246 60 V C 2.563 178.757 176.094 0.166 0.000 1.047 60 V CA 1.726 64.152 62.300 0.210 0.000 1.035 60 V CB -0.855 30.969 31.823 0.001 0.000 0.658 60 V HN 0.284 nan 8.190 nan 0.000 0.452 61 A N 0.032 122.924 122.820 0.120 0.000 1.877 61 A HA -0.137 4.196 4.320 0.023 0.000 0.216 61 A C 2.426 180.094 177.584 0.141 0.000 1.186 61 A CA 2.124 54.222 52.037 0.102 0.000 0.620 61 A CB -0.858 18.184 19.000 0.069 0.000 0.822 61 A HN 0.572 nan 8.150 nan 0.000 0.443 62 A N -1.346 121.561 122.820 0.146 0.000 1.972 62 A HA -0.185 4.149 4.320 0.023 0.000 0.219 62 A C 2.006 179.730 177.584 0.233 0.000 1.169 62 A CA 2.089 54.218 52.037 0.155 0.000 0.635 62 A CB -0.807 18.256 19.000 0.106 0.000 0.810 62 A HN 0.751 nan 8.150 nan 0.000 0.446 63 H N -0.662 118.551 119.070 0.238 0.000 2.462 63 H HA 0.074 4.643 4.556 0.022 0.000 0.292 63 H C 2.072 177.554 175.328 0.256 0.000 1.049 63 H CA 1.356 57.593 56.048 0.314 0.000 1.334 63 H CB -0.236 29.849 29.762 0.539 0.000 1.404 63 H HN 0.370 nan 8.280 nan 0.000 0.544 64 G N -0.089 108.851 108.800 0.234 0.000 2.448 64 G HA2 -0.133 3.840 3.960 0.023 0.000 0.218 64 G HA3 -0.133 3.840 3.960 0.023 0.000 0.218 64 G C 1.610 176.591 174.900 0.136 0.000 1.135 64 G CA 0.699 45.892 45.100 0.154 0.000 0.784 64 G HN 0.426 nan 8.290 nan 0.000 0.543 65 I N 0.310 120.977 120.570 0.163 0.000 2.286 65 I HA -0.090 4.094 4.170 0.023 0.000 0.245 65 I C 2.641 178.938 176.117 0.300 0.000 1.104 65 I CA 1.163 62.602 61.300 0.232 0.000 1.397 65 I CB -0.132 38.011 38.000 0.239 0.000 1.072 65 I HN 0.135 nan 8.210 nan 0.000 0.417 66 K N 1.282 121.792 120.400 0.183 0.000 2.032 66 K HA -0.177 4.157 4.320 0.023 0.000 0.209 66 K C 2.127 178.799 176.600 0.121 0.000 1.048 66 K CA 1.612 57.979 56.287 0.133 0.000 0.927 66 K CB -0.076 32.428 32.500 0.006 0.000 0.712 66 K HN 0.085 nan 8.250 nan 0.000 0.441 67 V N 1.524 121.450 119.914 0.021 0.000 2.343 67 V HA -0.241 3.893 4.120 0.023 0.000 0.247 67 V C 2.330 178.529 176.094 0.175 0.000 1.051 67 V CA 1.391 63.739 62.300 0.080 0.000 1.036 67 V CB -0.371 31.503 31.823 0.084 0.000 0.654 67 V HN 0.342 nan 8.190 nan 0.000 0.451 68 L N -0.503 120.836 121.223 0.194 0.000 2.093 68 L HA -0.139 4.214 4.340 0.023 0.000 0.208 68 L C 2.263 179.375 176.870 0.403 0.000 1.085 68 L CA 1.988 56.962 54.840 0.224 0.000 0.755 68 L CB -0.890 41.224 42.059 0.093 0.000 0.904 68 L HN 0.420 nan 8.230 nan 0.000 0.435 69 H N -1.705 117.622 119.070 0.429 0.000 2.457 69 H HA -0.010 4.560 4.556 0.023 0.000 0.294 69 H C 2.059 177.523 175.328 0.227 0.000 1.064 69 H CA 1.014 57.243 56.048 0.301 0.000 1.330 69 H CB -0.192 29.615 29.762 0.075 0.000 1.395 69 H HN 0.425 nan 8.280 nan 0.000 0.541 70 G N 0.086 109.072 108.800 0.311 0.000 2.535 70 G HA2 -0.182 3.791 3.960 0.023 0.000 0.218 70 G HA3 -0.182 3.791 3.960 0.023 0.000 0.218 70 G C 1.366 176.450 174.900 0.306 0.000 1.122 70 G CA 0.445 45.696 45.100 0.250 0.000 0.769 70 G HN 0.327 nan 8.290 nan 0.000 0.549 71 L N -0.021 121.406 121.223 0.341 0.000 2.341 71 L HA 0.051 4.405 4.340 0.023 0.000 0.214 71 L C 2.175 179.190 176.870 0.242 0.000 1.115 71 L CA 0.289 55.349 54.840 0.367 0.000 0.820 71 L CB -0.197 42.174 42.059 0.519 0.000 0.944 71 L HN 0.022 nan 8.230 nan 0.000 0.452 72 D N 0.987 121.510 120.400 0.206 0.000 2.116 72 D HA -0.222 4.432 4.640 0.023 0.000 0.193 72 D C 2.195 178.504 176.300 0.016 0.000 0.998 72 D CA 1.441 55.487 54.000 0.078 0.000 0.836 72 D CB -0.136 40.745 40.800 0.135 0.000 0.951 72 D HN 0.419 nan 8.370 nan 0.000 0.449 73 R N 0.403 120.915 120.500 0.020 0.000 2.152 73 R HA -0.028 4.325 4.340 0.023 0.000 0.232 73 R C 2.226 178.515 176.300 -0.019 0.000 1.117 73 R CA 1.592 57.651 56.100 -0.068 0.000 0.981 73 R CB -0.860 29.317 30.300 -0.205 0.000 0.870 73 R HN 0.137 nan 8.270 nan 0.000 0.451 74 G N 1.045 109.939 108.800 0.157 0.000 2.421 74 G HA2 -0.113 3.860 3.960 0.023 0.000 0.217 74 G HA3 -0.113 3.860 3.960 0.023 0.000 0.217 74 G C 1.463 176.489 174.900 0.210 0.000 1.143 74 G CA 0.558 45.847 45.100 0.315 0.000 0.784 74 G HN 0.174 nan 8.290 nan 0.000 0.541 75 V N 0.813 120.726 119.914 -0.001 0.000 2.427 75 V HA -0.094 4.039 4.120 0.023 0.000 0.248 75 V C 2.646 178.637 176.094 -0.171 0.000 1.051 75 V CA 2.010 64.134 62.300 -0.292 0.000 1.048 75 V CB -0.233 31.250 31.823 -0.566 0.000 0.666 75 V HN 0.289 nan 8.190 nan 0.000 0.456 76 K N 0.792 121.135 120.400 -0.095 0.000 2.167 76 K HA -0.013 4.321 4.320 0.023 0.000 0.203 76 K C 0.932 177.507 176.600 -0.042 0.000 1.052 76 K CA 1.079 57.325 56.287 -0.067 0.000 0.956 76 K CB -0.119 32.349 32.500 -0.053 0.000 0.735 76 K HN 0.435 nan 8.250 nan 0.000 0.451 77 N N 0.768 119.461 118.700 -0.012 0.000 2.735 77 N HA 0.071 4.824 4.740 0.023 0.000 0.312 77 N C 0.175 175.731 175.510 0.075 0.000 1.843 77 N CA -0.081 52.981 53.050 0.020 0.000 0.945 77 N CB 0.768 39.261 38.487 0.010 0.000 1.299 77 N HN 0.112 nan 8.380 nan 0.000 0.489 78 M N -0.379 119.247 119.600 0.042 0.000 2.374 78 M HA -0.052 4.441 4.480 0.023 0.000 0.264 78 M C 0.283 176.779 176.300 0.328 0.000 1.067 78 M CA 1.342 56.692 55.300 0.084 0.000 1.103 78 M CB -0.081 32.372 32.600 -0.246 0.000 1.402 78 M HN 0.079 nan 8.290 nan 0.000 0.444 79 D N -0.654 119.880 120.400 0.223 0.000 2.369 79 D HA 0.050 4.704 4.640 0.023 0.000 0.211 79 D C 0.388 176.783 176.300 0.159 0.000 1.077 79 D CA 0.323 54.467 54.000 0.240 0.000 0.842 79 D CB -0.017 40.887 40.800 0.174 0.000 0.947 79 D HN 0.248 nan 8.370 nan 0.000 0.509 80 N N 0.394 119.178 118.700 0.140 0.000 2.517 80 N HA 0.199 4.952 4.740 0.023 0.000 0.285 80 N C 0.915 176.492 175.510 0.112 0.000 1.528 80 N CA -0.030 53.079 53.050 0.099 0.000 0.892 80 N CB 0.220 38.744 38.487 0.060 0.000 1.356 80 N HN -0.072 nan 8.380 nan 0.000 0.495 81 I N -0.142 120.527 120.570 0.164 0.000 2.353 81 I HA -0.131 4.053 4.170 0.023 0.000 0.248 81 I C 2.265 178.511 176.117 0.215 0.000 1.119 81 I CA 0.960 62.391 61.300 0.220 0.000 1.417 81 I CB -0.083 38.061 38.000 0.240 0.000 1.078 81 I HN 0.295 nan 8.210 nan 0.000 0.421 82 A N 0.934 123.830 122.820 0.126 0.000 1.892 82 A HA -0.272 4.062 4.320 0.023 0.000 0.218 82 A C 2.526 180.172 177.584 0.104 0.000 1.188 82 A CA 2.259 54.355 52.037 0.098 0.000 0.631 82 A CB -0.947 18.086 19.000 0.056 0.000 0.822 82 A HN 0.443 nan 8.150 nan 0.000 0.447 83 A N -1.394 121.471 122.820 0.075 0.000 1.930 83 A HA -0.045 4.289 4.320 0.023 0.000 0.217 83 A C 2.285 179.881 177.584 0.020 0.000 1.175 83 A CA 2.202 54.267 52.037 0.047 0.000 0.627 83 A CB -1.242 17.778 19.000 0.033 0.000 0.815 83 A HN 0.448 nan 8.150 nan 0.000 0.443 84 T N -1.276 113.279 114.554 0.001 0.000 2.759 84 T HA -0.155 4.208 4.350 0.023 0.000 0.269 84 T C 1.318 175.878 174.700 -0.233 0.000 1.042 84 T CA 1.706 63.727 62.100 -0.131 0.000 1.140 84 T CB -0.405 68.349 68.868 -0.189 0.000 0.864 84 T HN 0.580 nan 8.240 nan 0.000 0.455 85 Y N 0.647 120.931 120.300 -0.026 0.000 2.466 85 Y HA 0.465 5.030 4.550 0.025 0.000 0.272 85 Y C 2.191 178.074 175.900 -0.029 0.000 1.169 85 Y CA -0.416 57.656 58.100 -0.047 0.000 1.285 85 Y CB -0.438 37.963 38.460 -0.098 0.000 1.078 85 Y HN 0.182 nan 8.280 nan 0.000 0.523 86 A N 0.113 122.984 122.820 0.086 0.000 1.877 86 A HA -0.196 4.137 4.320 0.023 0.000 0.216 86 A C 1.828 179.446 177.584 0.057 0.000 1.186 86 A CA 2.208 54.288 52.037 0.071 0.000 0.620 86 A CB -0.426 18.607 19.000 0.055 0.000 0.822 86 A HN 0.286 nan 8.150 nan 0.000 0.443 87 D N -0.710 119.711 120.400 0.034 0.000 2.224 87 D HA -0.049 4.604 4.640 0.023 0.000 0.205 87 D C 1.688 178.025 176.300 0.060 0.000 0.965 87 D CA 0.502 54.522 54.000 0.032 0.000 0.852 87 D CB -0.225 40.582 40.800 0.012 0.000 0.947 87 D HN 0.265 nan 8.370 nan 0.000 0.494 88 L N 0.550 121.825 121.223 0.087 0.000 2.093 88 L HA -0.065 4.289 4.340 0.023 0.000 0.208 88 L C 2.304 179.313 176.870 0.232 0.000 1.085 88 L CA 1.215 56.163 54.840 0.179 0.000 0.755 88 L CB -0.927 41.243 42.059 0.185 0.000 0.904 88 L HN -0.098 nan 8.230 nan 0.000 0.435 89 S N -1.697 114.080 115.700 0.129 0.000 2.368 89 S HA -0.186 4.298 4.470 0.023 0.000 0.225 89 S C 1.911 176.529 174.600 0.030 0.000 1.030 89 S CA 1.910 60.176 58.200 0.110 0.000 0.999 89 S CB -0.197 63.059 63.200 0.094 0.000 0.844 89 S HN 0.561 nan 8.310 nan 0.000 0.459 90 T N 2.336 116.897 114.554 0.012 0.000 2.867 90 T HA -0.010 4.354 4.350 0.023 0.000 0.268 90 T C 1.646 176.301 174.700 -0.074 0.000 1.057 90 T CA 1.241 63.309 62.100 -0.055 0.000 1.136 90 T CB -0.329 68.536 68.868 -0.006 0.000 0.874 90 T HN 0.345 nan 8.240 nan 0.000 0.466 91 L N 0.347 121.567 121.223 -0.006 0.000 2.072 91 L HA 0.001 4.355 4.340 0.023 0.000 0.205 91 L C 2.186 178.987 176.870 -0.114 0.000 1.079 91 L CA 1.898 56.708 54.840 -0.051 0.000 0.752 91 L CB -0.511 41.534 42.059 -0.024 0.000 0.906 91 L HN 0.212 nan 8.230 nan 0.000 0.436 92 H N -1.515 117.526 119.070 -0.050 0.000 2.353 92 H HA -0.113 4.456 4.556 0.022 0.000 0.300 92 H C 2.528 177.784 175.328 -0.120 0.000 1.090 92 H CA 1.809 57.876 56.048 0.032 0.000 1.327 92 H CB -0.177 29.785 29.762 0.334 0.000 1.383 92 H HN 0.445 nan 8.280 nan 0.000 0.508 93 S N -0.075 115.416 115.700 -0.348 0.000 2.362 93 S HA -0.103 4.381 4.470 0.023 0.000 0.221 93 S C 1.795 176.193 174.600 -0.338 0.000 1.032 93 S CA 1.199 58.979 58.200 -0.701 0.000 0.973 93 S CB 0.063 62.409 63.200 -1.423 0.000 0.849 93 S HN 0.497 nan 8.310 nan 0.000 0.465 94 E N -0.244 119.781 120.200 -0.292 0.000 2.340 94 E HA 0.123 4.487 4.350 0.023 0.000 0.194 94 E C 1.975 178.371 176.600 -0.340 0.000 0.996 94 E CA 0.242 56.523 56.400 -0.198 0.000 0.869 94 E CB 0.181 29.823 29.700 -0.095 0.000 0.835 94 E HN 0.321 nan 8.360 nan 0.000 0.493 95 K N 0.410 120.572 120.400 -0.396 0.000 2.286 95 K HA 0.158 4.492 4.320 0.023 0.000 0.203 95 K C 1.936 178.238 176.600 -0.497 0.000 1.078 95 K CA 0.184 56.261 56.287 -0.350 0.000 0.957 95 K CB 0.432 32.821 32.500 -0.185 0.000 1.018 95 K HN 0.051 nan 8.250 nan 0.000 0.484 96 L N -0.100 120.853 121.223 -0.449 0.000 2.354 96 L HA 0.056 4.410 4.340 0.023 0.000 0.212 96 L C -0.084 176.669 176.870 -0.194 0.000 1.091 96 L CA 0.267 54.929 54.840 -0.295 0.000 0.828 96 L CB -0.248 41.628 42.059 -0.305 0.000 0.973 96 L HN 0.308 nan 8.230 nan 0.000 0.461 97 H N -1.149 117.943 119.070 0.035 0.000 2.839 97 H HA -0.103 4.466 4.556 0.022 0.000 0.298 97 H C -0.160 175.283 175.328 0.192 0.000 1.224 97 H CA 0.140 56.259 56.048 0.118 0.000 1.144 97 H CB -2.227 27.606 29.762 0.118 0.000 1.372 97 H HN 0.073 nan 8.280 nan 0.000 0.408 98 V N 1.688 121.670 119.914 0.112 0.000 2.455 98 V HA 0.004 4.137 4.120 0.023 0.000 0.273 98 V C 1.153 177.261 176.094 0.024 0.000 1.045 98 V CA -0.312 61.936 62.300 -0.086 0.000 0.976 98 V CB 1.501 33.203 31.823 -0.202 0.000 0.993 98 V HN 0.280 nan 8.190 nan 0.000 0.475 99 D N 8.723 129.138 120.400 0.024 0.000 2.472 99 D HA 0.037 4.691 4.640 0.023 0.000 0.248 99 D C -1.128 174.875 176.300 -0.494 0.000 1.174 99 D CA -1.621 52.298 54.000 -0.135 0.000 0.883 99 D CB 1.630 42.407 40.800 -0.038 0.000 1.149 99 D HN 0.289 nan 8.370 nan 0.000 0.488 100 P HA -0.090 nan 4.420 nan 0.000 0.230 100 P C 0.735 177.695 177.300 -0.567 0.000 1.158 100 P CA 0.519 63.027 63.100 -0.985 0.000 0.769 100 P CB 0.399 31.670 31.700 -0.714 0.000 0.807 101 D N 0.405 120.597 120.400 -0.347 0.000 2.219 101 D HA -0.130 4.524 4.640 0.023 0.000 0.205 101 D C 1.709 177.921 176.300 -0.148 0.000 0.970 101 D CA 1.021 54.911 54.000 -0.183 0.000 0.851 101 D CB -0.606 40.121 40.800 -0.121 0.000 0.943 101 D HN 0.132 nan 8.370 nan 0.000 0.488 102 N N -1.071 117.510 118.700 -0.199 0.000 2.272 102 N HA -0.148 4.606 4.740 0.023 0.000 0.185 102 N C 1.000 176.473 175.510 -0.061 0.000 1.014 102 N CA 0.447 53.435 53.050 -0.104 0.000 0.870 102 N CB -0.085 38.358 38.487 -0.073 0.000 0.975 102 N HN 0.184 nan 8.380 nan 0.000 0.433 103 F N 1.511 121.434 119.950 -0.045 0.000 2.186 103 F HA -0.053 4.488 4.527 0.024 0.000 0.299 103 F C 2.362 178.111 175.800 -0.086 0.000 1.090 103 F CA 0.781 58.737 58.000 -0.074 0.000 1.307 103 F CB -0.594 38.327 39.000 -0.133 0.000 1.019 103 F HN -0.080 nan 8.300 nan 0.000 0.489 104 K N 0.496 120.938 120.400 0.070 0.000 2.057 104 K HA -0.116 4.217 4.320 0.023 0.000 0.206 104 K C 2.061 178.639 176.600 -0.037 0.000 1.050 104 K CA 0.994 57.280 56.287 -0.001 0.000 0.935 104 K CB -0.231 32.248 32.500 -0.034 0.000 0.715 104 K HN 0.235 nan 8.250 nan 0.000 0.439 105 L N 0.576 121.733 121.223 -0.109 0.000 2.027 105 L HA -0.190 4.164 4.340 0.023 0.000 0.206 105 L C 2.440 179.282 176.870 -0.046 0.000 1.074 105 L CA 0.527 55.208 54.840 -0.265 0.000 0.745 105 L CB -0.529 41.206 42.059 -0.540 0.000 0.898 105 L HN 0.223 nan 8.230 nan 0.000 0.433 106 L N -0.376 120.864 121.223 0.029 0.000 2.046 106 L HA -0.179 4.174 4.340 0.023 0.000 0.208 106 L C 2.604 179.528 176.870 0.089 0.000 1.077 106 L CA 1.715 56.614 54.840 0.097 0.000 0.747 106 L CB -0.594 41.552 42.059 0.146 0.000 0.896 106 L HN 0.090 nan 8.230 nan 0.000 0.432 107 S N -0.179 115.559 115.700 0.063 0.000 2.365 107 S HA -0.208 4.276 4.470 0.023 0.000 0.225 107 S C 1.592 176.238 174.600 0.078 0.000 1.039 107 S CA 1.554 59.779 58.200 0.041 0.000 1.033 107 S CB -0.508 62.684 63.200 -0.013 0.000 0.887 107 S HN 0.568 nan 8.310 nan 0.000 0.447 108 D N 0.563 121.011 120.400 0.080 0.000 2.144 108 D HA -0.036 4.618 4.640 0.023 0.000 0.200 108 D C 2.030 178.407 176.300 0.128 0.000 0.978 108 D CA 0.711 54.781 54.000 0.116 0.000 0.833 108 D CB -0.454 40.420 40.800 0.124 0.000 0.961 108 D HN 0.366 nan 8.370 nan 0.000 0.470 109 C N 0.514 119.893 119.300 0.131 0.000 2.446 109 C HA -0.018 4.455 4.460 0.023 0.000 0.277 109 C C 2.858 177.886 174.990 0.063 0.000 1.275 109 C CA -0.099 58.976 59.018 0.096 0.000 1.727 109 C CB -0.870 26.931 27.740 0.102 0.000 2.010 109 C HN 0.332 nan 8.230 nan 0.000 0.486 110 I N 0.713 121.341 120.570 0.096 0.000 2.208 110 I HA -0.225 3.959 4.170 0.023 0.000 0.245 110 I C 2.542 178.741 176.117 0.137 0.000 1.097 110 I CA 1.718 63.085 61.300 0.112 0.000 1.363 110 I CB -0.855 37.251 38.000 0.177 0.000 1.051 110 I HN 0.326 nan 8.210 nan 0.000 0.413 111 T N 1.087 115.782 114.554 0.235 0.000 2.720 111 T HA -0.129 4.235 4.350 0.023 0.000 0.268 111 T C 1.904 176.552 174.700 -0.087 0.000 1.037 111 T CA 1.411 63.662 62.100 0.252 0.000 1.144 111 T CB -0.219 68.855 68.868 0.343 0.000 0.864 111 T HN 0.262 nan 8.240 nan 0.000 0.444 112 I N 0.496 121.043 120.570 -0.039 0.000 2.353 112 I HA -0.097 4.087 4.170 0.023 0.000 0.248 112 I C 2.356 178.362 176.117 -0.184 0.000 1.119 112 I CA 0.666 61.900 61.300 -0.112 0.000 1.417 112 I CB -0.200 37.778 38.000 -0.036 0.000 1.078 112 I HN 0.094 nan 8.210 nan 0.000 0.421 113 V N 0.688 120.513 119.914 -0.148 0.000 2.358 113 V HA -0.251 3.882 4.120 0.023 0.000 0.246 113 V C 2.363 178.296 176.094 -0.268 0.000 1.047 113 V CA 1.452 63.651 62.300 -0.168 0.000 1.035 113 V CB -0.415 31.340 31.823 -0.113 0.000 0.658 113 V HN 0.355 nan 8.190 nan 0.000 0.452 114 L N 1.060 122.069 121.223 -0.355 0.000 2.083 114 L HA -0.092 4.262 4.340 0.023 0.000 0.209 114 L C 2.446 178.898 176.870 -0.697 0.000 1.083 114 L CA 2.337 56.863 54.840 -0.523 0.000 0.752 114 L CB -0.912 40.743 42.059 -0.674 0.000 0.899 114 L HN 0.223 nan 8.230 nan 0.000 0.433 115 A N -0.533 121.721 122.820 -0.943 0.000 1.940 115 A HA -0.132 4.202 4.320 0.023 0.000 0.219 115 A C 2.419 179.756 177.584 -0.410 0.000 1.176 115 A CA 1.867 53.358 52.037 -0.909 0.000 0.631 115 A CB -1.072 17.515 19.000 -0.689 0.000 0.814 115 A HN 0.587 nan 8.150 nan 0.000 0.446 116 A N -0.678 121.954 122.820 -0.314 0.000 1.970 116 A HA -0.035 4.299 4.320 0.023 0.000 0.216 116 A C 2.100 179.570 177.584 -0.191 0.000 1.170 116 A CA 1.691 53.602 52.037 -0.209 0.000 0.645 116 A CB -0.319 18.583 19.000 -0.163 0.000 0.816 116 A HN 0.534 nan 8.150 nan 0.000 0.447 117 K N -0.799 119.471 120.400 -0.216 0.000 2.062 117 K HA 0.034 4.367 4.320 0.023 0.000 0.205 117 K C 1.890 178.390 176.600 -0.166 0.000 1.051 117 K CA 1.356 57.537 56.287 -0.177 0.000 0.941 117 K CB -0.188 32.202 32.500 -0.184 0.000 0.719 117 K HN 0.456 nan 8.250 nan 0.000 0.440 118 M N 0.135 119.622 119.600 -0.188 0.000 2.447 118 M HA 0.058 4.552 4.480 0.023 0.000 0.264 118 M C 1.140 177.393 176.300 -0.078 0.000 1.095 118 M CA 0.758 55.992 55.300 -0.110 0.000 1.125 118 M CB 0.069 32.644 32.600 -0.041 0.000 1.389 118 M HN 0.464 nan 8.290 nan 0.000 0.459 119 G N 0.503 109.224 108.800 -0.132 0.000 2.547 119 G HA2 -0.302 3.672 3.960 0.023 0.000 0.271 119 G HA3 -0.302 3.672 3.960 0.023 0.000 0.271 119 G C 0.215 175.022 174.900 -0.156 0.000 1.209 119 G CA 0.200 45.189 45.100 -0.186 0.000 0.959 119 G HN 0.515 nan 8.290 nan 0.000 0.563 120 H N 1.078 120.162 119.070 0.023 0.000 2.559 120 H HA 0.232 4.801 4.556 0.022 0.000 0.273 120 H C 2.764 178.114 175.328 0.036 0.000 1.000 120 H CA 1.509 57.577 56.048 0.034 0.000 1.195 120 H CB -0.437 29.333 29.762 0.014 0.000 1.368 120 H HN 0.705 nan 8.280 nan 0.000 0.592 121 A N 0.669 123.552 122.820 0.105 0.000 2.067 121 A HA -0.135 4.199 4.320 0.023 0.000 0.219 121 A C 1.033 178.670 177.584 0.089 0.000 1.158 121 A CA 0.076 52.154 52.037 0.068 0.000 0.661 121 A CB -0.779 18.235 19.000 0.023 0.000 0.801 121 A HN 0.207 nan 8.150 nan 0.000 0.452 122 F N 3.193 123.113 119.950 -0.051 0.000 2.662 122 F HA 0.181 4.721 4.527 0.021 0.000 0.365 122 F C 1.324 177.120 175.800 -0.005 0.000 1.222 122 F CA -0.061 57.905 58.000 -0.055 0.000 1.315 122 F CB -0.770 38.175 39.000 -0.091 0.000 1.711 122 F HN 0.201 nan 8.300 nan 0.000 0.651 123 T N -0.346 114.129 114.554 -0.132 0.000 2.701 123 T HA 0.333 4.696 4.350 0.023 0.000 0.303 123 T C 1.588 176.179 174.700 -0.181 0.000 1.030 123 T CA -0.254 61.791 62.100 -0.092 0.000 1.010 123 T CB 1.088 69.920 68.868 -0.059 0.000 1.007 123 T HN 0.415 nan 8.240 nan 0.000 0.532 124 A N 0.003 122.775 122.820 -0.079 0.000 1.883 124 A HA -0.133 4.201 4.320 0.023 0.000 0.217 124 A C 2.322 179.849 177.584 -0.095 0.000 1.186 124 A CA 1.990 53.987 52.037 -0.067 0.000 0.624 124 A CB -1.177 17.814 19.000 -0.016 0.000 0.822 124 A HN 1.038 nan 8.150 nan 0.000 0.444 125 E N -0.861 119.293 120.200 -0.077 0.000 2.150 125 E HA -0.143 4.220 4.350 0.023 0.000 0.193 125 E C 1.843 178.385 176.600 -0.096 0.000 0.985 125 E CA 1.502 57.868 56.400 -0.056 0.000 0.814 125 E CB -0.136 29.547 29.700 -0.028 0.000 0.752 125 E HN 0.565 nan 8.360 nan 0.000 0.466 126 T N 0.907 115.343 114.554 -0.197 0.000 2.777 126 T HA -0.204 4.160 4.350 0.023 0.000 0.266 126 T C 1.810 176.274 174.700 -0.393 0.000 1.040 126 T CA 1.423 63.354 62.100 -0.281 0.000 1.141 126 T CB -0.214 68.417 68.868 -0.395 0.000 0.868 126 T HN 0.292 nan 8.240 nan 0.000 0.444 127 Q N 0.664 120.083 119.800 -0.635 0.000 2.124 127 Q HA -0.107 4.247 4.340 0.023 0.000 0.202 127 Q C 2.500 178.500 176.000 -0.000 0.000 0.977 127 Q CA 1.720 57.264 55.803 -0.432 0.000 0.850 127 Q CB -0.562 28.014 28.738 -0.271 0.000 0.901 127 Q HN 0.565 nan 8.270 nan 0.000 0.429 128 G N 0.526 109.319 108.800 -0.013 0.000 2.459 128 G HA2 -0.284 3.690 3.960 0.023 0.000 0.217 128 G HA3 -0.284 3.690 3.960 0.023 0.000 0.217 128 G C 1.484 176.462 174.900 0.130 0.000 1.183 128 G CA 1.112 46.248 45.100 0.060 0.000 0.776 128 G HN 0.519 nan 8.290 nan 0.000 0.552 129 A N 0.181 123.084 122.820 0.139 0.000 1.877 129 A HA 0.051 4.385 4.320 0.023 0.000 0.216 129 A C 2.223 180.005 177.584 0.329 0.000 1.186 129 A CA 1.718 53.895 52.037 0.235 0.000 0.620 129 A CB -0.589 18.515 19.000 0.172 0.000 0.822 129 A HN 0.390 nan 8.150 nan 0.000 0.443 130 F N 0.650 120.693 119.950 0.155 0.000 2.113 130 F HA -0.160 4.380 4.527 0.021 0.000 0.297 130 F C 2.506 178.492 175.800 0.310 0.000 1.103 130 F CA 2.113 60.264 58.000 0.251 0.000 1.248 130 F CB -0.478 38.663 39.000 0.236 0.000 0.999 130 F HN 0.313 nan 8.300 nan 0.000 0.475 131 Q N 0.060 119.986 119.800 0.208 0.000 2.124 131 Q HA -0.240 4.114 4.340 0.023 0.000 0.202 131 Q C 2.300 178.340 176.000 0.066 0.000 0.977 131 Q CA 1.668 57.517 55.803 0.077 0.000 0.850 131 Q CB -0.292 28.523 28.738 0.130 0.000 0.901 131 Q HN 0.430 nan 8.270 nan 0.000 0.429 132 K N 0.426 120.919 120.400 0.154 0.000 2.032 132 K HA -0.216 4.118 4.320 0.023 0.000 0.209 132 K C 1.909 178.672 176.600 0.272 0.000 1.048 132 K CA 1.392 57.782 56.287 0.172 0.000 0.927 132 K CB -0.228 32.408 32.500 0.227 0.000 0.712 132 K HN 0.116 nan 8.250 nan 0.000 0.441 133 F N 1.758 121.864 119.950 0.259 0.000 2.095 133 F HA -0.178 4.363 4.527 0.023 0.000 0.298 133 F C 1.745 177.558 175.800 0.021 0.000 1.104 133 F CA 1.432 59.584 58.000 0.253 0.000 1.232 133 F CB -0.315 38.737 39.000 0.086 0.000 0.987 133 F HN -0.015 nan 8.300 nan 0.000 0.475 134 L N -0.057 121.017 121.223 -0.248 0.000 2.083 134 L HA -0.208 4.145 4.340 0.023 0.000 0.209 134 L C 2.789 179.478 176.870 -0.302 0.000 1.083 134 L CA 1.184 55.786 54.840 -0.395 0.000 0.752 134 L CB -1.269 40.599 42.059 -0.318 0.000 0.899 134 L HN 0.303 nan 8.230 nan 0.000 0.433 135 A N -0.431 122.287 122.820 -0.171 0.000 1.933 135 A HA -0.136 4.198 4.320 0.023 0.000 0.218 135 A C 2.292 179.775 177.584 -0.169 0.000 1.175 135 A CA 1.628 53.584 52.037 -0.134 0.000 0.628 135 A CB -0.658 18.297 19.000 -0.076 0.000 0.814 135 A HN 0.219 nan 8.150 nan 0.000 0.444 136 V N -0.605 119.208 119.914 -0.169 0.000 2.453 136 V HA -0.167 3.967 4.120 0.023 0.000 0.247 136 V C 2.521 178.459 176.094 -0.261 0.000 1.048 136 V CA 1.695 63.901 62.300 -0.156 0.000 1.049 136 V CB -0.418 31.382 31.823 -0.038 0.000 0.672 136 V HN 0.365 nan 8.190 nan 0.000 0.457 137 V N -0.408 119.232 119.914 -0.457 0.000 2.427 137 V HA -0.187 3.947 4.120 0.023 0.000 0.248 137 V C 2.416 178.145 176.094 -0.609 0.000 1.051 137 V CA 1.677 63.562 62.300 -0.691 0.000 1.048 137 V CB -0.205 31.061 31.823 -0.927 0.000 0.666 137 V HN 0.404 nan 8.190 nan 0.000 0.456 138 V N -0.231 119.428 119.914 -0.425 0.000 2.407 138 V HA -0.228 3.906 4.120 0.023 0.000 0.248 138 V C 2.551 178.521 176.094 -0.206 0.000 1.055 138 V CA 2.274 64.393 62.300 -0.302 0.000 1.049 138 V CB -0.495 31.236 31.823 -0.153 0.000 0.662 138 V HN 0.560 nan 8.190 nan 0.000 0.455 139 S N 0.065 115.658 115.700 -0.178 0.000 2.368 139 S HA -0.153 4.331 4.470 0.023 0.000 0.225 139 S C 2.235 176.775 174.600 -0.099 0.000 1.030 139 S CA 1.326 59.460 58.200 -0.110 0.000 0.999 139 S CB -0.447 62.697 63.200 -0.094 0.000 0.844 139 S HN 0.657 nan 8.310 nan 0.000 0.459 140 A N 1.721 124.450 122.820 -0.151 0.000 1.865 140 A HA -0.062 4.271 4.320 0.023 0.000 0.217 140 A C 2.096 179.618 177.584 -0.104 0.000 1.191 140 A CA 1.308 53.279 52.037 -0.109 0.000 0.623 140 A CB -0.900 18.007 19.000 -0.155 0.000 0.826 140 A HN 0.455 nan 8.150 nan 0.000 0.444 141 L N -0.837 120.215 121.223 -0.284 0.000 2.187 141 L HA -0.156 4.197 4.340 0.023 0.000 0.213 141 L C 2.486 179.392 176.870 0.061 0.000 1.100 141 L CA 1.022 55.663 54.840 -0.333 0.000 0.765 141 L CB -0.467 40.984 42.059 -1.013 0.000 0.904 141 L HN 0.543 nan 8.230 nan 0.000 0.437 142 G N -1.532 107.313 108.800 0.076 0.000 3.042 142 G HA2 -0.097 3.877 3.960 0.023 0.000 0.212 142 G HA3 -0.097 3.877 3.960 0.023 0.000 0.212 142 G C 1.601 176.596 174.900 0.159 0.000 1.166 142 G CA -0.223 44.951 45.100 0.122 0.000 0.767 142 G HN 0.100 nan 8.290 nan 0.000 0.546 143 K N 0.156 120.621 120.400 0.108 0.000 2.097 143 K HA -0.019 4.314 4.320 0.023 0.000 0.205 143 K C 1.418 178.017 176.600 -0.002 0.000 1.050 143 K CA 0.755 57.076 56.287 0.057 0.000 0.938 143 K CB 0.152 32.680 32.500 0.047 0.000 0.718 143 K HN 0.217 nan 8.250 nan 0.000 0.442 144 Q N 0.073 119.867 119.800 -0.009 0.000 2.225 144 Q HA 0.039 4.393 4.340 0.023 0.000 0.222 144 Q C -0.803 174.888 176.000 -0.515 0.000 0.887 144 Q CA 0.031 55.675 55.803 -0.264 0.000 0.958 144 Q CB -0.099 28.610 28.738 -0.048 0.000 1.058 144 Q HN 0.182 nan 8.270 nan 0.000 0.459 145 Y N 0.827 120.877 120.300 -0.417 0.000 2.504 145 Y HA 0.169 4.735 4.550 0.025 0.000 0.351 145 Y C 0.488 176.200 175.900 -0.314 0.000 0.988 145 Y CA -0.083 57.869 58.100 -0.247 0.000 1.239 145 Y CB 0.272 38.681 38.460 -0.085 0.000 1.128 145 Y HN 0.154 nan 8.280 nan 0.000 0.525 146 H N 0.000 119.129 119.070 0.098 0.000 2.539 146 H HA 0.000 4.570 4.556 0.023 0.000 0.296 146 H CA 0.000 56.093 56.048 0.075 0.000 1.023 146 H CB 0.000 29.785 29.762 0.039 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496