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 3ne3_1_B DATA FIRST_RESID 2 DATA SEQUENCE GIVGVGIDLV SIPDFAEQVD QPGTVFAETF TPGERRDASD KSSSAARHLA DATA SEQUENCE ARWAAKEAVI KAWSGSRFAQ RPVLPEDIHR DIEVVTDMWG RPRVRLTGAI DATA SEQUENCE AEYLADVTIH VSLTHEGDTA AAVAILEAP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.928 174.900 0.047 0.000 0.946 2 G CA 0.000 45.120 45.100 0.034 0.000 0.502 3 I N 1.077 121.670 120.570 0.038 0.000 2.683 3 I HA 0.082 4.252 4.170 0.000 0.000 0.286 3 I C 1.563 177.711 176.117 0.053 0.000 1.175 3 I CA 0.208 61.537 61.300 0.048 0.000 1.429 3 I CB 1.272 39.290 38.000 0.030 0.000 1.371 3 I HN 0.421 nan 8.210 nan 0.000 0.569 4 V N 2.448 122.407 119.914 0.074 0.000 3.477 4 V HA 0.606 4.726 4.120 0.000 0.000 0.297 4 V C 0.479 176.620 176.094 0.079 0.000 1.433 4 V CA 0.205 62.556 62.300 0.084 0.000 1.052 4 V CB 0.044 31.953 31.823 0.142 0.000 0.895 4 V HN 0.876 nan 8.190 nan 0.000 0.438 5 G N -0.775 108.063 108.800 0.063 0.000 2.596 5 G HA2 0.523 4.483 3.960 0.000 0.000 0.296 5 G HA3 0.523 4.483 3.960 0.000 0.000 0.296 5 G C -2.062 172.863 174.900 0.042 0.000 1.513 5 G CA 0.093 45.222 45.100 0.048 0.000 0.851 5 G HN 0.786 nan 8.290 nan 0.000 0.548 6 V N 0.415 120.346 119.914 0.029 0.000 2.888 6 V HA 0.994 5.114 4.120 0.000 0.000 0.309 6 V C 0.013 176.117 176.094 0.017 0.000 1.114 6 V CA 0.445 62.760 62.300 0.024 0.000 0.940 6 V CB 2.080 33.913 31.823 0.017 0.000 1.021 6 V HN 1.845 nan 8.190 nan 0.000 0.426 7 G N 4.735 113.543 108.800 0.013 0.000 2.659 7 G HA2 0.785 4.745 3.960 0.000 0.000 0.296 7 G HA3 0.785 4.745 3.960 0.000 0.000 0.296 7 G C -1.919 172.980 174.900 -0.002 0.000 1.369 7 G CA -0.542 44.559 45.100 0.003 0.000 0.937 7 G HN 1.054 nan 8.290 nan 0.000 0.485 8 I N 0.186 120.753 120.570 -0.005 0.000 2.802 8 I HA 0.678 4.848 4.170 0.000 0.000 0.298 8 I C -2.153 173.959 176.117 -0.008 0.000 1.176 8 I CA -0.807 60.490 61.300 -0.005 0.000 1.025 8 I CB 2.744 40.746 38.000 0.002 0.000 1.243 8 I HN 0.536 nan 8.210 nan 0.000 0.424 9 D N 5.299 125.693 120.400 -0.010 0.000 2.977 9 D HA 0.544 5.184 4.640 0.000 0.000 0.220 9 D C -1.937 174.371 176.300 0.013 0.000 1.267 9 D CA -0.211 53.785 54.000 -0.006 0.000 0.884 9 D CB 2.002 42.773 40.800 -0.048 0.000 1.667 9 D HN 0.303 nan 8.370 nan 0.000 0.536 10 L N 3.062 124.308 121.223 0.037 0.000 2.346 10 L HA 0.708 5.048 4.340 0.000 0.000 0.274 10 L C -0.949 175.972 176.870 0.085 0.000 1.007 10 L CA -0.850 54.020 54.840 0.051 0.000 0.818 10 L CB 2.031 44.118 42.059 0.048 0.000 1.284 10 L HN 0.335 nan 8.230 nan 0.000 0.424 11 V N 1.529 121.497 119.914 0.091 0.000 2.656 11 V HA 0.480 4.600 4.120 0.000 0.000 0.307 11 V C -0.200 175.962 176.094 0.114 0.000 1.051 11 V CA -0.808 61.576 62.300 0.140 0.000 0.893 11 V CB 2.043 33.949 31.823 0.138 0.000 0.999 11 V HN 0.754 nan 8.190 nan 0.000 0.426 12 S N 4.188 119.976 115.700 0.147 0.000 2.474 12 S HA 0.369 4.839 4.470 0.000 0.000 0.276 12 S C 1.064 175.750 174.600 0.144 0.000 1.227 12 S CA -0.470 57.803 58.200 0.121 0.000 1.050 12 S CB 0.250 63.520 63.200 0.117 0.000 0.939 12 S HN 0.539 nan 8.310 nan 0.000 0.490 13 I N 6.114 126.747 120.570 0.105 0.000 2.315 13 I HA -0.030 4.140 4.170 0.000 0.000 0.248 13 I C -0.958 175.242 176.117 0.139 0.000 1.117 13 I CA 0.647 62.017 61.300 0.116 0.000 1.404 13 I CB -1.001 37.038 38.000 0.065 0.000 1.071 13 I HN 0.507 nan 8.210 nan 0.000 0.419 14 P HA -0.113 nan 4.420 nan 0.000 0.215 14 P C 0.977 178.309 177.300 0.054 0.000 1.157 14 P CA 1.356 64.492 63.100 0.059 0.000 0.859 14 P CB 0.020 31.748 31.700 0.046 0.000 0.786 15 D N -1.569 118.881 120.400 0.084 0.000 2.178 15 D HA -0.132 4.508 4.640 0.000 0.000 0.202 15 D C 1.732 178.074 176.300 0.070 0.000 0.974 15 D CA 0.830 54.876 54.000 0.076 0.000 0.841 15 D CB -0.833 40.032 40.800 0.109 0.000 0.953 15 D HN 0.155 nan 8.370 nan 0.000 0.478 16 F N 1.865 121.790 119.950 -0.041 0.000 2.075 16 F HA -0.158 4.369 4.527 -0.000 0.000 0.297 16 F C 2.261 177.903 175.800 -0.263 0.000 1.113 16 F CA 1.743 59.658 58.000 -0.140 0.000 1.218 16 F CB -0.082 38.870 39.000 -0.081 0.000 0.984 16 F HN -0.056 nan 8.300 nan 0.000 0.472 17 A N 0.506 123.233 122.820 -0.154 0.000 2.019 17 A HA -0.237 4.083 4.320 0.000 0.000 0.219 17 A C 2.077 179.484 177.584 -0.296 0.000 1.164 17 A CA 1.711 53.580 52.037 -0.280 0.000 0.644 17 A CB -1.101 17.851 19.000 -0.080 0.000 0.805 17 A HN 0.737 nan 8.150 nan 0.000 0.449 18 E N 0.057 120.134 120.200 -0.206 0.000 2.208 18 E HA -0.232 4.118 4.350 0.000 0.000 0.193 18 E C 1.744 178.221 176.600 -0.206 0.000 0.988 18 E CA 1.197 57.501 56.400 -0.160 0.000 0.828 18 E CB -0.282 29.370 29.700 -0.079 0.000 0.763 18 E HN 0.872 nan 8.360 nan 0.000 0.478 19 Q N 0.348 119.961 119.800 -0.313 0.000 2.189 19 Q HA 0.170 4.510 4.340 0.000 0.000 0.223 19 Q C 1.888 177.544 176.000 -0.573 0.000 0.828 19 Q CA 0.204 55.837 55.803 -0.284 0.000 0.967 19 Q CB 0.492 29.182 28.738 -0.081 0.000 1.139 19 Q HN 0.136 nan 8.270 nan 0.000 0.497 20 V N 1.769 121.050 119.914 -1.055 0.000 2.720 20 V HA -0.182 3.938 4.120 0.000 0.000 0.256 20 V C 0.489 176.190 176.094 -0.656 0.000 1.082 20 V CA 2.361 63.754 62.300 -1.512 0.000 1.101 20 V CB -0.018 30.794 31.823 -1.686 0.000 0.693 20 V HN 0.436 nan 8.190 nan 0.000 0.479 21 D N -0.137 120.021 120.400 -0.403 0.000 2.755 21 D HA 0.150 4.790 4.640 0.000 0.000 0.257 21 D C 0.417 176.650 176.300 -0.111 0.000 1.291 21 D CA -0.317 53.562 54.000 -0.201 0.000 0.836 21 D CB 0.027 40.721 40.800 -0.177 0.000 1.059 21 D HN 0.718 nan 8.370 nan 0.000 0.486 22 Q N -0.066 119.690 119.800 -0.073 0.000 2.282 22 Q HA 0.561 4.901 4.340 0.000 0.000 0.260 22 Q C -2.644 173.362 176.000 0.009 0.000 0.964 22 Q CA -2.194 53.595 55.803 -0.024 0.000 0.880 22 Q CB 1.653 30.380 28.738 -0.019 0.000 1.286 22 Q HN -0.086 nan 8.270 nan 0.000 0.445 23 P HA -0.013 nan 4.420 nan 0.000 0.267 23 P C 0.774 178.074 177.300 0.000 0.000 1.201 23 P CA 1.532 64.631 63.100 -0.001 0.000 0.775 23 P CB 0.418 32.114 31.700 -0.008 0.000 0.854 24 G N 0.651 109.448 108.800 -0.004 0.000 2.382 24 G HA2 -0.313 3.647 3.960 0.000 0.000 0.259 24 G HA3 -0.313 3.647 3.960 0.000 0.000 0.259 24 G C 0.781 175.664 174.900 -0.028 0.000 1.009 24 G CA 0.858 45.949 45.100 -0.015 0.000 0.625 24 G HN 0.815 nan 8.290 nan 0.000 0.541 25 T N -0.358 114.185 114.554 -0.017 0.000 2.724 25 T HA 0.292 4.642 4.350 0.000 0.000 0.324 25 T C 1.949 176.572 174.700 -0.128 0.000 1.071 25 T CA 0.586 62.650 62.100 -0.061 0.000 1.061 25 T CB 0.897 69.781 68.868 0.028 0.000 0.990 25 T HN 0.566 nan 8.240 nan 0.000 0.543 26 V N 2.918 122.668 119.914 -0.274 0.000 2.913 26 V HA -0.045 4.075 4.120 0.000 0.000 0.260 26 V C 2.015 177.931 176.094 -0.297 0.000 1.098 26 V CA 1.369 63.522 62.300 -0.245 0.000 1.121 26 V CB -1.009 30.718 31.823 -0.160 0.000 0.714 26 V HN 0.806 nan 8.190 nan 0.000 0.487 27 F N 1.222 121.031 119.950 -0.235 0.000 2.161 27 F HA -0.156 4.371 4.527 0.000 0.000 0.300 27 F C 2.442 178.157 175.800 -0.141 0.000 1.089 27 F CA 1.240 59.071 58.000 -0.283 0.000 1.282 27 F CB -1.162 37.676 39.000 -0.269 0.000 1.010 27 F HN 0.149 nan 8.300 nan 0.000 0.485 28 A N -0.452 122.410 122.820 0.071 0.000 2.070 28 A HA -0.116 4.204 4.320 0.000 0.000 0.220 28 A C 1.878 179.461 177.584 -0.001 0.000 1.159 28 A CA 1.350 53.412 52.037 0.043 0.000 0.656 28 A CB -0.419 18.595 19.000 0.024 0.000 0.800 28 A HN 0.232 nan 8.150 nan 0.000 0.453 29 E N -1.146 119.031 120.200 -0.038 0.000 2.465 29 E HA 0.022 4.372 4.350 0.000 0.000 0.191 29 E C 1.231 177.780 176.600 -0.086 0.000 1.053 29 E CA 0.937 57.310 56.400 -0.045 0.000 0.869 29 E CB 0.155 29.835 29.700 -0.034 0.000 0.977 29 E HN 0.562 nan 8.360 nan 0.000 0.483 30 T N -1.649 112.792 114.554 -0.189 0.000 2.980 30 T HA 0.224 4.574 4.350 0.000 0.000 0.252 30 T C -0.138 174.267 174.700 -0.493 0.000 0.962 30 T CA -0.116 61.746 62.100 -0.396 0.000 0.932 30 T CB 0.229 68.752 68.868 -0.575 0.000 1.188 30 T HN -0.038 nan 8.240 nan 0.000 0.500 31 F N 1.650 121.678 119.950 0.131 0.000 2.563 31 F HA 0.557 5.084 4.527 0.000 0.000 0.316 31 F C 0.451 176.283 175.800 0.053 0.000 1.076 31 F CA -1.341 56.718 58.000 0.099 0.000 0.921 31 F CB 1.917 40.982 39.000 0.108 0.000 1.209 31 F HN -0.235 nan 8.300 nan 0.000 0.462 32 T N 2.714 117.406 114.554 0.231 0.000 2.898 32 T HA 0.084 4.434 4.350 0.000 0.000 0.301 32 T C -1.738 173.018 174.700 0.093 0.000 1.049 32 T CA -0.895 61.277 62.100 0.119 0.000 1.095 32 T CB 1.155 70.075 68.868 0.086 0.000 0.976 32 T HN 0.330 nan 8.240 nan 0.000 0.539 33 P HA -0.122 nan 4.420 nan 0.000 0.216 33 P C 1.679 178.983 177.300 0.007 0.000 1.154 33 P CA 1.089 64.204 63.100 0.024 0.000 0.865 33 P CB -0.119 31.588 31.700 0.012 0.000 0.789 34 G N -0.317 108.489 108.800 0.010 0.000 2.418 34 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 34 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 34 G C 1.512 176.403 174.900 -0.015 0.000 1.158 34 G CA 0.663 45.759 45.100 -0.006 0.000 0.771 34 G HN 0.281 nan 8.290 nan 0.000 0.545 35 E N 0.055 120.260 120.200 0.008 0.000 2.077 35 E HA -0.089 4.261 4.350 0.000 0.000 0.193 35 E C 2.804 179.367 176.600 -0.063 0.000 0.989 35 E CA 0.563 56.954 56.400 -0.014 0.000 0.800 35 E CB -0.060 29.670 29.700 0.050 0.000 0.746 35 E HN 0.356 nan 8.360 nan 0.000 0.452 36 R N 0.221 120.701 120.500 -0.033 0.000 2.115 36 R HA -0.082 4.258 4.340 0.000 0.000 0.230 36 R C 2.367 178.584 176.300 -0.137 0.000 1.111 36 R CA 0.868 56.904 56.100 -0.107 0.000 0.976 36 R CB -0.166 30.100 30.300 -0.056 0.000 0.870 36 R HN -0.025 nan 8.270 nan 0.000 0.445 37 R N 1.157 121.605 120.500 -0.087 0.000 2.062 37 R HA -0.117 4.223 4.340 0.000 0.000 0.231 37 R C 1.617 177.863 176.300 -0.091 0.000 1.136 37 R CA 1.899 57.949 56.100 -0.083 0.000 0.948 37 R CB -0.152 30.115 30.300 -0.055 0.000 0.845 37 R HN 0.117 nan 8.270 nan 0.000 0.430 38 D N -0.002 120.349 120.400 -0.083 0.000 2.144 38 D HA -0.127 4.513 4.640 0.000 0.000 0.199 38 D C 1.545 177.786 176.300 -0.098 0.000 0.984 38 D CA 1.568 55.518 54.000 -0.083 0.000 0.834 38 D CB -0.267 40.486 40.800 -0.078 0.000 0.955 38 D HN 0.398 nan 8.370 nan 0.000 0.465 39 A N 0.389 123.136 122.820 -0.122 0.000 2.172 39 A HA -0.050 4.270 4.320 0.000 0.000 0.216 39 A C 2.228 179.719 177.584 -0.155 0.000 1.154 39 A CA 0.770 52.734 52.037 -0.122 0.000 0.701 39 A CB -0.244 18.665 19.000 -0.151 0.000 0.789 39 A HN 0.058 nan 8.150 nan 0.000 0.465 40 S N 0.151 115.751 115.700 -0.167 0.000 2.515 40 S HA -0.062 4.408 4.470 0.000 0.000 0.231 40 S C 0.720 175.255 174.600 -0.108 0.000 0.987 40 S CA 0.432 58.532 58.200 -0.167 0.000 0.936 40 S CB -0.172 62.939 63.200 -0.149 0.000 0.766 40 S HN 0.636 nan 8.310 nan 0.000 0.528 41 D N 1.840 122.191 120.400 -0.082 0.000 2.494 41 D HA 0.138 4.778 4.640 0.000 0.000 0.217 41 D C 1.040 177.318 176.300 -0.035 0.000 1.153 41 D CA -0.114 53.853 54.000 -0.054 0.000 0.954 41 D CB 0.294 41.064 40.800 -0.050 0.000 1.034 41 D HN 0.049 nan 8.370 nan 0.000 0.518 42 K N 1.404 121.788 120.400 -0.026 0.000 2.195 42 K HA -0.308 4.012 4.320 0.000 0.000 0.216 42 K C 1.304 177.907 176.600 0.006 0.000 1.039 42 K CA 2.221 58.507 56.287 -0.002 0.000 0.940 42 K CB -0.050 32.449 32.500 -0.002 0.000 0.778 42 K HN 0.408 nan 8.250 nan 0.000 0.475 43 S N -0.514 115.184 115.700 -0.003 0.000 2.577 43 S HA 0.052 4.522 4.470 0.000 0.000 0.219 43 S C 0.421 175.017 174.600 -0.006 0.000 0.962 43 S CA -0.104 58.097 58.200 0.002 0.000 0.921 43 S CB 0.163 63.362 63.200 -0.000 0.000 0.789 43 S HN 0.333 nan 8.310 nan 0.000 0.497 44 S N 0.553 116.241 115.700 -0.020 0.000 2.646 44 S HA 0.511 4.981 4.470 0.000 0.000 0.276 44 S C 0.934 175.503 174.600 -0.051 0.000 1.222 44 S CA -0.411 57.765 58.200 -0.040 0.000 1.014 44 S CB 1.434 64.599 63.200 -0.058 0.000 0.991 44 S HN 0.132 nan 8.310 nan 0.000 0.533 45 S N 1.366 117.011 115.700 -0.091 0.000 2.383 45 S HA -0.026 4.444 4.470 0.000 0.000 0.227 45 S C 2.257 176.697 174.600 -0.267 0.000 1.026 45 S CA 0.951 59.056 58.200 -0.159 0.000 0.981 45 S CB -1.004 62.044 63.200 -0.254 0.000 0.818 45 S HN 0.923 nan 8.310 nan 0.000 0.472 46 A N 2.052 124.735 122.820 -0.229 0.000 1.892 46 A HA -0.033 4.287 4.320 0.000 0.000 0.218 46 A C 2.407 179.928 177.584 -0.106 0.000 1.188 46 A CA 1.920 53.840 52.037 -0.194 0.000 0.631 46 A CB -1.294 17.621 19.000 -0.141 0.000 0.822 46 A HN 0.534 nan 8.150 nan 0.000 0.447 47 A N -0.287 122.499 122.820 -0.058 0.000 1.883 47 A HA -0.215 4.105 4.320 0.000 0.000 0.217 47 A C 2.252 179.821 177.584 -0.024 0.000 1.186 47 A CA 1.751 53.801 52.037 0.023 0.000 0.624 47 A CB -0.537 18.483 19.000 0.033 0.000 0.822 47 A HN 0.589 nan 8.150 nan 0.000 0.444 48 R N -1.473 118.994 120.500 -0.054 0.000 2.082 48 R HA -0.168 4.172 4.340 0.000 0.000 0.234 48 R C 2.211 178.364 176.300 -0.245 0.000 1.136 48 R CA 1.872 57.870 56.100 -0.171 0.000 0.935 48 R CB -0.712 29.479 30.300 -0.183 0.000 0.842 48 R HN 0.673 nan 8.270 nan 0.000 0.430 49 H N 0.563 119.428 119.070 -0.342 0.000 2.319 49 H HA -0.084 4.472 4.556 0.000 0.000 0.299 49 H C 2.116 177.311 175.328 -0.220 0.000 1.092 49 H CA 1.359 57.254 56.048 -0.256 0.000 1.302 49 H CB -0.451 29.221 29.762 -0.150 0.000 1.373 49 H HN 0.098 nan 8.280 nan 0.000 0.497 50 L N -0.297 120.861 121.223 -0.108 0.000 2.046 50 L HA -0.158 4.182 4.340 0.000 0.000 0.208 50 L C 2.683 179.286 176.870 -0.445 0.000 1.077 50 L CA 0.946 55.617 54.840 -0.282 0.000 0.747 50 L CB -0.548 41.321 42.059 -0.318 0.000 0.896 50 L HN 0.327 nan 8.230 nan 0.000 0.432 51 A N 0.038 122.453 122.820 -0.674 0.000 1.908 51 A HA -0.237 4.083 4.320 0.000 0.000 0.218 51 A C 2.489 179.830 177.584 -0.405 0.000 1.181 51 A CA 1.914 53.287 52.037 -1.107 0.000 0.627 51 A CB -0.729 17.854 19.000 -0.694 0.000 0.818 51 A HN 0.430 nan 8.150 nan 0.000 0.445 52 A N -0.682 122.001 122.820 -0.229 0.000 1.969 52 A HA -0.113 4.207 4.320 0.000 0.000 0.218 52 A C 2.229 179.818 177.584 0.008 0.000 1.169 52 A CA 1.442 53.430 52.037 -0.082 0.000 0.635 52 A CB -0.393 18.561 19.000 -0.078 0.000 0.810 52 A HN 0.549 nan 8.150 nan 0.000 0.445 53 R N -1.702 118.832 120.500 0.056 0.000 2.090 53 R HA -0.115 4.225 4.340 0.000 0.000 0.228 53 R C 2.119 178.624 176.300 0.341 0.000 1.110 53 R CA 1.204 57.428 56.100 0.205 0.000 0.973 53 R CB -0.310 30.180 30.300 0.315 0.000 0.869 53 R HN 0.857 nan 8.270 nan 0.000 0.440 54 W N 1.172 122.593 121.300 0.201 0.000 2.358 54 W HA -0.186 4.474 4.660 0.000 0.000 0.303 54 W C 1.853 178.451 176.519 0.133 0.000 1.208 54 W CA 1.356 58.879 57.345 0.297 0.000 1.274 54 W CB -0.077 29.600 29.460 0.362 0.000 1.138 54 W HN 0.145 nan 8.180 nan 0.000 0.515 55 A N 1.086 123.921 122.820 0.025 0.000 1.883 55 A HA -0.150 4.170 4.320 0.000 0.000 0.217 55 A C 2.121 179.635 177.584 -0.118 0.000 1.186 55 A CA 2.717 54.705 52.037 -0.083 0.000 0.624 55 A CB -1.384 17.609 19.000 -0.011 0.000 0.822 55 A HN 0.341 nan 8.150 nan 0.000 0.444 56 A N -0.105 122.685 122.820 -0.050 0.000 1.865 56 A HA -0.243 4.077 4.320 0.000 0.000 0.217 56 A C 2.161 179.675 177.584 -0.116 0.000 1.191 56 A CA 2.278 54.286 52.037 -0.048 0.000 0.623 56 A CB -0.605 18.398 19.000 0.005 0.000 0.826 56 A HN 0.574 nan 8.150 nan 0.000 0.444 57 K N -0.720 119.588 120.400 -0.153 0.000 2.063 57 K HA -0.205 4.115 4.320 0.000 0.000 0.208 57 K C 1.876 178.242 176.600 -0.389 0.000 1.048 57 K CA 1.685 57.817 56.287 -0.258 0.000 0.928 57 K CB -0.136 32.203 32.500 -0.268 0.000 0.713 57 K HN 0.427 nan 8.250 nan 0.000 0.442 58 E N 0.181 120.062 120.200 -0.531 0.000 2.106 58 E HA -0.158 4.192 4.350 0.000 0.000 0.192 58 E C 1.933 178.390 176.600 -0.239 0.000 0.984 58 E CA 1.105 57.227 56.400 -0.463 0.000 0.806 58 E CB -0.194 29.205 29.700 -0.502 0.000 0.750 58 E HN 0.453 nan 8.360 nan 0.000 0.458 59 A N 0.997 123.709 122.820 -0.179 0.000 1.902 59 A HA -0.123 4.197 4.320 0.000 0.000 0.217 59 A C 2.607 180.147 177.584 -0.074 0.000 1.181 59 A CA 1.350 53.331 52.037 -0.094 0.000 0.623 59 A CB -0.603 18.359 19.000 -0.063 0.000 0.818 59 A HN 0.134 nan 8.150 nan 0.000 0.443 60 V N 0.269 120.124 119.914 -0.098 0.000 2.358 60 V HA -0.247 3.873 4.120 0.000 0.000 0.246 60 V C 2.408 178.472 176.094 -0.051 0.000 1.047 60 V CA 1.901 64.159 62.300 -0.069 0.000 1.035 60 V CB -0.694 31.071 31.823 -0.096 0.000 0.658 60 V HN 0.569 nan 8.190 nan 0.000 0.452 61 I N -0.364 120.122 120.570 -0.139 0.000 2.208 61 I HA -0.294 3.877 4.170 0.000 0.000 0.245 61 I C 2.569 178.711 176.117 0.043 0.000 1.097 61 I CA 1.700 62.922 61.300 -0.129 0.000 1.363 61 I CB -0.452 37.332 38.000 -0.360 0.000 1.051 61 I HN 0.274 nan 8.210 nan 0.000 0.413 62 K N 0.762 121.156 120.400 -0.010 0.000 2.057 62 K HA -0.146 4.174 4.320 0.000 0.000 0.207 62 K C 2.294 178.925 176.600 0.052 0.000 1.049 62 K CA 1.502 57.805 56.287 0.026 0.000 0.931 62 K CB -0.240 32.257 32.500 -0.005 0.000 0.714 62 K HN 0.324 nan 8.250 nan 0.000 0.440 63 A N 0.705 123.555 122.820 0.049 0.000 1.902 63 A HA -0.197 4.123 4.320 0.000 0.000 0.217 63 A C 1.906 179.546 177.584 0.093 0.000 1.181 63 A CA 1.295 53.365 52.037 0.055 0.000 0.623 63 A CB -0.883 18.144 19.000 0.045 0.000 0.818 63 A HN 0.587 nan 8.150 nan 0.000 0.443 64 W N 1.943 123.208 121.300 -0.059 0.000 2.333 64 W HA -0.282 4.378 4.660 0.000 0.000 0.316 64 W C 2.677 179.200 176.519 0.008 0.000 1.215 64 W CA 3.017 60.334 57.345 -0.048 0.000 1.278 64 W CB -0.462 28.933 29.460 -0.109 0.000 1.154 64 W HN 0.411 nan 8.180 nan 0.000 0.486 65 S N -0.621 115.145 115.700 0.110 0.000 2.442 65 S HA -0.037 4.433 4.470 0.000 0.000 0.236 65 S C 1.744 176.252 174.600 -0.153 0.000 1.007 65 S CA 1.117 59.256 58.200 -0.102 0.000 0.965 65 S CB -0.995 62.279 63.200 0.122 0.000 0.773 65 S HN 0.353 nan 8.310 nan 0.000 0.504 66 G N 1.078 109.829 108.800 -0.081 0.000 3.371 66 G HA2 0.428 4.388 3.960 0.000 0.000 0.248 66 G HA3 0.428 4.388 3.960 0.000 0.000 0.248 66 G C 0.259 175.115 174.900 -0.073 0.000 1.161 66 G CA 0.151 45.212 45.100 -0.064 0.000 0.796 66 G HN 0.693 nan 8.290 nan 0.000 0.539 67 S N -0.807 114.818 115.700 -0.125 0.000 2.798 67 S HA 0.419 4.889 4.470 0.000 0.000 0.312 67 S C 1.268 175.779 174.600 -0.149 0.000 1.122 67 S CA -0.747 57.419 58.200 -0.057 0.000 0.949 67 S CB 1.221 64.489 63.200 0.113 0.000 1.235 67 S HN 0.239 nan 8.310 nan 0.000 0.552 68 R N -0.579 119.829 120.500 -0.154 0.000 2.328 68 R HA 0.136 4.476 4.340 0.000 0.000 0.207 68 R C 0.571 176.575 176.300 -0.493 0.000 1.056 68 R CA 1.190 57.091 56.100 -0.332 0.000 1.016 68 R CB -0.885 29.184 30.300 -0.385 0.000 0.872 68 R HN 0.546 nan 8.270 nan 0.000 0.471 69 F N 0.835 120.562 119.950 -0.371 0.000 2.698 69 F HA 0.383 4.911 4.527 0.000 0.000 0.295 69 F C 2.363 177.641 175.800 -0.871 0.000 1.124 69 F CA -0.021 57.703 58.000 -0.460 0.000 1.426 69 F CB -0.291 38.510 39.000 -0.332 0.000 1.120 69 F HN 0.068 nan 8.300 nan 0.000 0.583 70 A N 1.214 123.495 122.820 -0.899 0.000 2.481 70 A HA -0.287 4.033 4.320 0.000 0.000 0.204 70 A C 1.898 179.223 177.584 -0.430 0.000 1.187 70 A CA 2.034 53.567 52.037 -0.839 0.000 0.928 70 A CB -1.167 17.555 19.000 -0.463 0.000 0.788 70 A HN 0.484 nan 8.150 nan 0.000 0.548 71 Q N 0.645 120.286 119.800 -0.265 0.000 2.344 71 Q HA 0.239 4.579 4.340 0.000 0.000 0.212 71 Q C 0.142 176.083 176.000 -0.099 0.000 0.943 71 Q CA 0.902 56.618 55.803 -0.144 0.000 0.955 71 Q CB -0.349 28.318 28.738 -0.119 0.000 1.000 71 Q HN 0.783 nan 8.270 nan 0.000 0.488 72 R N -3.480 116.953 120.500 -0.111 0.000 3.744 72 R HA 0.171 4.511 4.340 0.000 0.000 0.256 72 R C -2.972 173.284 176.300 -0.073 0.000 0.862 72 R CA -1.113 54.961 56.100 -0.043 0.000 0.748 72 R CB -1.056 29.235 30.300 -0.015 0.000 1.713 72 R HN -0.206 nan 8.270 nan 0.000 0.445 73 P HA -0.079 nan 4.420 nan 0.000 0.281 73 P C 0.033 177.363 177.300 0.050 0.000 1.461 73 P CA 0.540 63.649 63.100 0.015 0.000 0.967 73 P CB 0.016 31.748 31.700 0.053 0.000 1.357 74 V N -3.894 116.059 119.914 0.066 0.000 5.546 74 V HA 0.341 4.461 4.120 0.000 0.000 0.279 74 V C 0.384 176.532 176.094 0.090 0.000 1.521 74 V CA -1.139 61.211 62.300 0.084 0.000 0.732 74 V CB -1.082 30.774 31.823 0.056 0.000 1.397 74 V HN 0.252 nan 8.190 nan 0.000 0.420 75 L N 1.476 122.736 121.223 0.062 0.000 3.790 75 L HA -0.099 4.241 4.340 0.000 0.000 0.602 75 L C -1.607 175.282 176.870 0.032 0.000 1.172 75 L CA 0.044 54.906 54.840 0.037 0.000 0.901 75 L CB -1.156 40.915 42.059 0.020 0.000 1.342 75 L HN 0.602 nan 8.230 nan 0.000 0.820 76 P HA -0.102 nan 4.420 nan 0.000 0.252 76 P C 0.888 178.219 177.300 0.052 0.000 1.265 76 P CA 1.001 64.149 63.100 0.080 0.000 0.775 76 P CB 0.190 31.972 31.700 0.138 0.000 1.128 77 E N -0.788 119.416 120.200 0.007 0.000 2.307 77 E HA -0.036 4.314 4.350 0.000 0.000 0.195 77 E C 0.835 177.425 176.600 -0.017 0.000 0.975 77 E CA 0.089 56.481 56.400 -0.014 0.000 0.878 77 E CB -0.418 29.267 29.700 -0.025 0.000 0.845 77 E HN -0.033 nan 8.360 nan 0.000 0.488 78 D N 0.815 121.190 120.400 -0.041 0.000 2.213 78 D HA -0.009 4.631 4.640 0.000 0.000 0.205 78 D C 1.759 177.979 176.300 -0.134 0.000 0.961 78 D CA 0.288 54.248 54.000 -0.066 0.000 0.853 78 D CB 0.094 40.861 40.800 -0.055 0.000 0.967 78 D HN 0.139 nan 8.370 nan 0.000 0.496 79 I N 0.847 121.278 120.570 -0.232 0.000 2.252 79 I HA -0.198 3.972 4.170 0.000 0.000 0.245 79 I C 1.717 177.634 176.117 -0.334 0.000 1.102 79 I CA 1.290 62.319 61.300 -0.451 0.000 1.385 79 I CB -0.920 36.526 38.000 -0.924 0.000 1.064 79 I HN 0.071 nan 8.210 nan 0.000 0.414 80 H N -0.538 118.382 119.070 -0.250 0.000 2.541 80 H HA -0.084 4.472 4.556 0.000 0.000 0.289 80 H C 2.172 177.420 175.328 -0.133 0.000 1.054 80 H CA 1.144 57.090 56.048 -0.171 0.000 1.250 80 H CB 0.152 29.852 29.762 -0.102 0.000 1.369 80 H HN 0.102 nan 8.280 nan 0.000 0.578 81 R N 0.035 120.511 120.500 -0.039 0.000 2.316 81 R HA -0.011 4.329 4.340 0.000 0.000 0.201 81 R C 0.250 176.503 176.300 -0.078 0.000 0.888 81 R CA 0.500 56.574 56.100 -0.044 0.000 1.041 81 R CB 0.641 30.923 30.300 -0.031 0.000 1.115 81 R HN 0.237 nan 8.270 nan 0.000 0.559 82 D N 0.521 120.848 120.400 -0.122 0.000 2.355 82 D HA 0.141 4.781 4.640 0.000 0.000 0.218 82 D C 0.433 176.649 176.300 -0.140 0.000 1.004 82 D CA 0.474 54.400 54.000 -0.124 0.000 0.880 82 D CB 0.589 41.300 40.800 -0.149 0.000 0.911 82 D HN 0.241 nan 8.370 nan 0.000 0.528 83 I N 0.554 121.023 120.570 -0.168 0.000 2.460 83 I HA 0.311 4.482 4.170 0.000 0.000 0.298 83 I C 0.058 176.107 176.117 -0.113 0.000 0.989 83 I CA -0.602 60.599 61.300 -0.165 0.000 1.173 83 I CB 2.061 39.917 38.000 -0.240 0.000 1.338 83 I HN -0.261 nan 8.210 nan 0.000 0.456 84 E N 4.689 124.841 120.200 -0.081 0.000 2.372 84 E HA 0.614 4.964 4.350 0.000 0.000 0.279 84 E C -2.048 174.545 176.600 -0.011 0.000 0.946 84 E CA -0.603 55.773 56.400 -0.039 0.000 0.769 84 E CB 2.786 32.472 29.700 -0.023 0.000 1.230 84 E HN 0.310 nan 8.360 nan 0.000 0.442 85 V N 3.551 123.488 119.914 0.038 0.000 2.569 85 V HA 0.483 4.603 4.120 0.000 0.000 0.301 85 V C -0.547 175.614 176.094 0.112 0.000 1.044 85 V CA -0.730 61.605 62.300 0.058 0.000 0.874 85 V CB 1.513 33.366 31.823 0.051 0.000 1.002 85 V HN 0.537 nan 8.190 nan 0.000 0.424 86 V N 4.024 123.991 119.914 0.087 0.000 3.113 86 V HA 0.761 4.881 4.120 0.000 0.000 0.316 86 V C -0.126 176.018 176.094 0.083 0.000 1.125 86 V CA -0.115 62.245 62.300 0.101 0.000 1.026 86 V CB 2.994 34.865 31.823 0.081 0.000 1.080 86 V HN 0.937 nan 8.190 nan 0.000 0.444 87 T N 2.401 117.004 114.554 0.082 0.000 2.829 87 T HA 0.488 4.838 4.350 0.000 0.000 0.280 87 T C -1.511 173.223 174.700 0.057 0.000 0.999 87 T CA -0.340 61.804 62.100 0.073 0.000 0.983 87 T CB 1.118 70.030 68.868 0.075 0.000 0.968 87 T HN 0.701 nan 8.240 nan 0.000 0.446 88 D N 4.057 124.496 120.400 0.065 0.000 2.373 88 D HA 0.297 4.937 4.640 0.000 0.000 0.227 88 D C 1.632 177.918 176.300 -0.024 0.000 1.091 88 D CA -0.418 53.597 54.000 0.025 0.000 0.840 88 D CB 0.966 41.805 40.800 0.066 0.000 1.060 88 D HN 0.754 nan 8.370 nan 0.000 0.502 89 M N 0.113 119.632 119.600 -0.135 0.000 1.749 89 M HA -0.389 4.091 4.480 0.000 0.000 0.277 89 M C 1.112 177.313 176.300 -0.164 0.000 0.413 89 M CA 2.211 57.356 55.300 -0.258 0.000 0.751 89 M CB -1.003 31.339 32.600 -0.430 0.000 1.836 89 M HN 0.364 nan 8.290 nan 0.000 0.382 90 W N 1.477 122.793 121.300 0.027 0.000 2.350 90 W HA 0.208 4.868 4.660 -0.000 0.000 0.289 90 W C 2.031 178.563 176.519 0.021 0.000 1.215 90 W CA 2.291 59.650 57.345 0.023 0.000 1.236 90 W CB -1.018 28.452 29.460 0.017 0.000 1.130 90 W HN 0.953 nan 8.180 nan 0.000 0.541 91 G N -0.369 108.563 108.800 0.220 0.000 2.164 91 G HA2 -0.195 3.765 3.960 0.000 0.000 0.154 91 G HA3 -0.195 3.765 3.960 0.000 0.000 0.154 91 G C 0.086 175.058 174.900 0.121 0.000 1.014 91 G CA -0.621 44.557 45.100 0.131 0.000 0.683 91 G HN 0.245 nan 8.290 nan 0.000 0.500 92 R N 1.295 121.893 120.500 0.163 0.000 2.357 92 R HA 0.534 4.874 4.340 0.000 0.000 0.296 92 R C -2.460 173.898 176.300 0.097 0.000 1.052 92 R CA -1.645 54.530 56.100 0.124 0.000 0.988 92 R CB 1.077 31.463 30.300 0.143 0.000 1.025 92 R HN 0.174 nan 8.270 nan 0.000 0.469 93 P HA 0.189 nan 4.420 nan 0.000 0.279 93 P C -0.968 176.364 177.300 0.053 0.000 1.239 93 P CA -0.528 62.608 63.100 0.059 0.000 0.789 93 P CB 1.117 32.845 31.700 0.046 0.000 0.933 94 R N 1.812 122.341 120.500 0.048 0.000 2.532 94 R HA 0.456 4.796 4.340 0.000 0.000 0.297 94 R C -1.007 175.305 176.300 0.019 0.000 0.984 94 R CA -0.773 55.347 56.100 0.034 0.000 0.884 94 R CB 1.649 31.973 30.300 0.041 0.000 1.182 94 R HN 0.211 nan 8.270 nan 0.000 0.442 95 V N 4.796 124.709 119.914 -0.002 0.000 2.432 95 V HA 0.451 4.571 4.120 0.000 0.000 0.275 95 V C 0.224 176.304 176.094 -0.023 0.000 1.043 95 V CA -0.393 61.896 62.300 -0.020 0.000 0.925 95 V CB 1.273 33.071 31.823 -0.042 0.000 0.985 95 V HN 0.614 nan 8.190 nan 0.000 0.466 96 R N 4.356 124.842 120.500 -0.023 0.000 2.387 96 R HA 0.671 5.012 4.340 0.000 0.000 0.314 96 R C -1.477 174.798 176.300 -0.043 0.000 0.958 96 R CA -0.822 55.264 56.100 -0.024 0.000 0.846 96 R CB 1.706 32.001 30.300 -0.009 0.000 1.147 96 R HN 0.411 nan 8.270 nan 0.000 0.447 97 L N 1.458 122.655 121.223 -0.044 0.000 2.333 97 L HA 0.599 4.939 4.340 0.000 0.000 0.269 97 L C 0.372 177.217 176.870 -0.042 0.000 1.010 97 L CA -0.223 54.583 54.840 -0.057 0.000 0.818 97 L CB 2.063 44.084 42.059 -0.063 0.000 1.306 97 L HN 0.856 nan 8.230 nan 0.000 0.430 98 T N -1.748 112.777 114.554 -0.048 0.000 2.731 98 T HA 0.800 5.150 4.350 0.000 0.000 0.300 98 T C 0.155 174.838 174.700 -0.029 0.000 1.283 98 T CA -0.226 61.855 62.100 -0.031 0.000 1.005 98 T CB 1.066 69.916 68.868 -0.029 0.000 1.420 98 T HN 1.302 nan 8.240 nan 0.000 0.503 99 G N 0.720 109.513 108.800 -0.012 0.000 2.564 99 G HA2 0.097 4.057 3.960 0.000 0.000 0.273 99 G HA3 0.097 4.057 3.960 0.000 0.000 0.273 99 G C 1.156 176.079 174.900 0.038 0.000 1.242 99 G CA 1.101 46.202 45.100 0.002 0.000 0.951 99 G HN 1.879 nan 8.290 nan 0.000 0.564 100 A N -0.761 122.101 122.820 0.071 0.000 1.930 100 A HA 0.207 4.527 4.320 0.000 0.000 0.217 100 A C 2.570 180.325 177.584 0.284 0.000 1.175 100 A CA 2.349 54.515 52.037 0.215 0.000 0.627 100 A CB -0.346 18.801 19.000 0.246 0.000 0.815 100 A HN 1.511 nan 8.150 nan 0.000 0.443 101 I N -0.490 120.124 120.570 0.074 0.000 2.286 101 I HA -0.239 3.931 4.170 0.000 0.000 0.248 101 I C 2.532 178.669 176.117 0.033 0.000 1.115 101 I CA 1.413 62.717 61.300 0.006 0.000 1.392 101 I CB -0.180 37.680 38.000 -0.232 0.000 1.065 101 I HN 0.321 nan 8.210 nan 0.000 0.418 102 A N 0.520 123.346 122.820 0.010 0.000 1.940 102 A HA -0.220 4.100 4.320 0.000 0.000 0.219 102 A C 2.202 179.799 177.584 0.020 0.000 1.176 102 A CA 1.760 53.796 52.037 -0.002 0.000 0.631 102 A CB -0.573 18.420 19.000 -0.011 0.000 0.814 102 A HN 0.528 nan 8.150 nan 0.000 0.446 103 E N -0.845 119.384 120.200 0.049 0.000 2.028 103 E HA -0.162 4.188 4.350 0.000 0.000 0.191 103 E C 1.851 178.440 176.600 -0.019 0.000 0.988 103 E CA 1.334 57.725 56.400 -0.016 0.000 0.799 103 E CB -0.476 29.175 29.700 -0.081 0.000 0.755 103 E HN 0.804 nan 8.360 nan 0.000 0.447 104 Y N 0.384 120.731 120.300 0.078 0.000 2.352 104 Y HA -0.054 4.496 4.550 0.000 0.000 0.292 104 Y C 2.046 177.970 175.900 0.040 0.000 1.136 104 Y CA 0.719 58.925 58.100 0.177 0.000 1.227 104 Y CB -0.026 38.625 38.460 0.318 0.000 0.991 104 Y HN -0.047 nan 8.280 nan 0.000 0.545 105 L N -0.935 120.305 121.223 0.028 0.000 2.872 105 L HA 0.310 4.650 4.340 0.000 0.000 0.245 105 L C 2.005 178.858 176.870 -0.028 0.000 1.211 105 L CA -0.013 54.764 54.840 -0.106 0.000 1.013 105 L CB -0.220 41.727 42.059 -0.187 0.000 1.326 105 L HN 0.106 nan 8.230 nan 0.000 0.525 106 A N 0.081 122.907 122.820 0.010 0.000 1.940 106 A HA -0.189 4.131 4.320 0.000 0.000 0.219 106 A C 1.496 179.085 177.584 0.008 0.000 1.176 106 A CA 1.717 53.755 52.037 0.002 0.000 0.631 106 A CB -0.155 18.845 19.000 -0.000 0.000 0.814 106 A HN 0.380 nan 8.150 nan 0.000 0.446 107 D N -0.828 119.591 120.400 0.032 0.000 2.388 107 D HA 0.260 4.900 4.640 0.000 0.000 0.221 107 D C -0.497 175.827 176.300 0.040 0.000 1.133 107 D CA 0.142 54.164 54.000 0.037 0.000 0.831 107 D CB 0.631 41.463 40.800 0.053 0.000 0.962 107 D HN 0.137 nan 8.370 nan 0.000 0.502 108 V N 1.149 121.073 119.914 0.018 0.000 2.398 108 V HA 0.219 4.339 4.120 0.000 0.000 0.286 108 V C 0.500 176.570 176.094 -0.041 0.000 1.026 108 V CA -0.476 61.828 62.300 0.007 0.000 0.868 108 V CB 1.980 33.791 31.823 -0.020 0.000 0.982 108 V HN -0.064 nan 8.190 nan 0.000 0.443 109 T N 6.533 121.056 114.554 -0.051 0.000 2.817 109 T HA 0.550 4.900 4.350 0.000 0.000 0.293 109 T C -0.086 174.467 174.700 -0.245 0.000 0.964 109 T CA 0.090 62.093 62.100 -0.163 0.000 1.085 109 T CB 0.383 69.144 68.868 -0.179 0.000 0.921 109 T HN 0.378 nan 8.240 nan 0.000 0.502 110 I N 3.775 124.177 120.570 -0.279 0.000 2.330 110 I HA 0.278 4.448 4.170 0.000 0.000 0.289 110 I C -0.241 175.705 176.117 -0.285 0.000 1.001 110 I CA -0.765 60.411 61.300 -0.206 0.000 1.193 110 I CB 0.824 38.758 38.000 -0.111 0.000 1.345 110 I HN 0.661 nan 8.210 nan 0.000 0.461 111 H N 5.130 124.198 119.070 -0.003 0.000 2.504 111 H HA 0.563 5.119 4.556 0.000 0.000 0.322 111 H C -0.498 174.827 175.328 -0.004 0.000 1.055 111 H CA -0.639 55.408 56.048 -0.001 0.000 1.231 111 H CB 1.490 31.252 29.762 -0.000 0.000 1.417 111 H HN 0.375 nan 8.280 nan 0.000 0.472 112 V N 0.621 120.590 119.914 0.091 0.000 2.876 112 V HA 0.812 4.932 4.120 0.000 0.000 0.312 112 V C -0.330 175.793 176.094 0.047 0.000 1.085 112 V CA -0.702 61.629 62.300 0.052 0.000 0.945 112 V CB 2.140 33.975 31.823 0.020 0.000 1.017 112 V HN 0.671 nan 8.190 nan 0.000 0.428 113 S N 3.291 119.011 115.700 0.033 0.000 2.546 113 S HA 0.911 5.382 4.470 0.000 0.000 0.274 113 S C -1.237 173.375 174.600 0.020 0.000 1.121 113 S CA -0.560 57.657 58.200 0.027 0.000 0.887 113 S CB 1.490 64.703 63.200 0.021 0.000 1.094 113 S HN 1.795 nan 8.310 nan 0.000 0.474 114 L N 1.285 122.521 121.223 0.022 0.000 2.376 114 L HA 1.017 5.357 4.340 0.000 0.000 0.258 114 L C -0.164 176.722 176.870 0.027 0.000 1.013 114 L CA -0.429 54.425 54.840 0.023 0.000 0.822 114 L CB 1.321 43.396 42.059 0.026 0.000 1.388 114 L HN 0.632 nan 8.230 nan 0.000 0.413 115 T N -0.978 113.600 114.554 0.039 0.000 2.731 115 T HA 0.755 5.105 4.350 0.000 0.000 0.300 115 T C -2.093 172.672 174.700 0.109 0.000 1.283 115 T CA -0.177 61.943 62.100 0.032 0.000 1.005 115 T CB 1.073 69.931 68.868 -0.017 0.000 1.420 115 T HN 1.388 nan 8.240 nan 0.000 0.503 116 H N 0.630 119.677 119.070 -0.039 0.000 3.114 116 H HA 0.587 5.143 4.556 0.000 0.000 0.325 116 H C -1.988 173.329 175.328 -0.018 0.000 1.206 116 H CA -0.725 55.304 56.048 -0.032 0.000 1.316 116 H CB 1.451 31.185 29.762 -0.046 0.000 1.981 116 H HN 0.716 nan 8.280 nan 0.000 0.527 117 E N 2.633 122.843 120.200 0.017 0.000 2.381 117 E HA 0.397 4.747 4.350 0.000 0.000 0.286 117 E C 0.412 177.039 176.600 0.045 0.000 0.960 117 E CA 0.422 56.810 56.400 -0.020 0.000 0.793 117 E CB 2.013 31.681 29.700 -0.053 0.000 1.225 117 E HN 1.141 nan 8.360 nan 0.000 0.420 118 G N 4.930 113.759 108.800 0.048 0.000 2.622 118 G HA2 -0.326 3.634 3.960 0.000 0.000 0.307 118 G HA3 -0.326 3.634 3.960 0.000 0.000 0.307 118 G C 0.251 175.191 174.900 0.066 0.000 1.226 118 G CA 0.564 45.694 45.100 0.049 0.000 0.997 118 G HN 0.652 nan 8.290 nan 0.000 0.551 119 D N 1.584 122.016 120.400 0.054 0.000 2.370 119 D HA 0.349 4.990 4.640 0.000 0.000 0.230 119 D C 0.824 177.162 176.300 0.063 0.000 1.143 119 D CA 1.320 55.355 54.000 0.058 0.000 0.834 119 D CB 0.328 41.157 40.800 0.049 0.000 0.944 119 D HN 0.558 nan 8.370 nan 0.000 0.504 120 T N -0.986 113.609 114.554 0.068 0.000 2.923 120 T HA 0.619 4.969 4.350 0.000 0.000 0.311 120 T C -1.644 173.103 174.700 0.078 0.000 1.183 120 T CA -0.583 61.556 62.100 0.065 0.000 1.020 120 T CB 2.031 70.932 68.868 0.055 0.000 1.165 120 T HN -0.038 nan 8.240 nan 0.000 0.482 121 A N 1.971 124.825 122.820 0.057 0.000 2.384 121 A HA 1.073 5.393 4.320 0.000 0.000 0.312 121 A C -0.287 177.322 177.584 0.042 0.000 1.113 121 A CA -0.294 51.779 52.037 0.060 0.000 0.779 121 A CB 1.421 20.414 19.000 -0.012 0.000 1.307 121 A HN 1.727 nan 8.150 nan 0.000 0.436 122 A N -0.647 122.196 122.820 0.038 0.000 2.602 122 A HA 1.031 5.351 4.320 0.000 0.000 0.290 122 A C -0.588 177.005 177.584 0.015 0.000 1.114 122 A CA -0.050 52.001 52.037 0.023 0.000 0.683 122 A CB 1.036 20.048 19.000 0.021 0.000 1.281 122 A HN 2.731 nan 8.150 nan 0.000 0.416 123 A N -0.930 121.893 122.820 0.005 0.000 2.597 123 A HA 0.758 5.078 4.320 0.000 0.000 0.292 123 A C -1.592 175.990 177.584 -0.004 0.000 1.057 123 A CA 0.161 52.199 52.037 0.001 0.000 0.674 123 A CB 0.692 19.687 19.000 -0.008 0.000 1.278 123 A HN 2.343 nan 8.150 nan 0.000 0.416 124 V N -0.110 119.805 119.914 0.001 0.000 2.925 124 V HA 0.950 5.070 4.120 0.000 0.000 0.311 124 V C -0.517 175.584 176.094 0.011 0.000 1.104 124 V CA 0.191 62.493 62.300 0.004 0.000 0.954 124 V CB 1.834 33.661 31.823 0.007 0.000 1.022 124 V HN 2.459 nan 8.190 nan 0.000 0.427 125 A N 6.281 129.110 122.820 0.014 0.000 2.449 125 A HA 0.917 5.237 4.320 0.000 0.000 0.302 125 A C -1.309 176.303 177.584 0.045 0.000 1.048 125 A CA -0.563 51.490 52.037 0.028 0.000 0.708 125 A CB 1.548 20.550 19.000 0.003 0.000 1.274 125 A HN 0.875 nan 8.150 nan 0.000 0.410 126 I N 2.558 123.180 120.570 0.086 0.000 2.468 126 I HA 0.242 4.412 4.170 0.000 0.000 0.285 126 I C -1.254 174.957 176.117 0.157 0.000 1.039 126 I CA -0.666 60.697 61.300 0.105 0.000 1.074 126 I CB 1.778 39.830 38.000 0.086 0.000 1.228 126 I HN 0.411 nan 8.210 nan 0.000 0.436 127 L N 6.436 127.720 121.223 0.102 0.000 2.290 127 L HA 0.416 4.756 4.340 0.000 0.000 0.284 127 L C 0.115 177.056 176.870 0.119 0.000 1.078 127 L CA 0.273 55.165 54.840 0.087 0.000 0.815 127 L CB 0.679 42.776 42.059 0.064 0.000 1.162 127 L HN 0.587 nan 8.230 nan 0.000 0.435 128 E N 2.660 122.936 120.200 0.127 0.000 2.292 128 E HA 0.738 5.088 4.350 0.000 0.000 0.272 128 E C -1.692 174.970 176.600 0.103 0.000 0.881 128 E CA -0.841 55.642 56.400 0.139 0.000 0.754 128 E CB 1.961 31.806 29.700 0.242 0.000 1.201 128 E HN 0.633 nan 8.360 nan 0.000 0.425 129 A N 5.123 127.999 122.820 0.093 0.000 2.318 129 A HA 0.634 4.954 4.320 0.000 0.000 0.324 129 A C -2.264 175.359 177.584 0.066 0.000 1.170 129 A CA -1.293 50.792 52.037 0.081 0.000 0.810 129 A CB 0.740 19.795 19.000 0.092 0.000 1.198 129 A HN 0.558 nan 8.150 nan 0.000 0.484 130 P HA 0.000 nan 4.420 nan 0.000 0.216 130 P CA 0.000 63.127 63.100 0.045 0.000 0.800 130 P CB 0.000 31.723 31.700 0.038 0.000 0.726