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 3ll8_1_D DATA FIRST_RESID 15 DATA SEQUENCE DADEIKRLGK RFKKLDLDNS GSLSVEEFMS LPELQQNPLV QRVIDIFDTD DATA SEQUENCE GNGEVDFKEF IEGVSQFSVK GDKEQKLRFA FRIYDMDKDG YISNGELFQV DATA SEQUENCE LKMMVGNNLK DTQLQQIVDK TIINADKDGD GRISFEEFCA VVGGLDIHKK DATA SEQUENCE MVVDV 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 15 D HA 0.000 nan 4.640 nan 0.000 0.175 15 D C 0.000 176.313 176.300 0.022 0.000 2.045 15 D CA 0.000 54.006 54.000 0.009 0.000 0.868 15 D CB 0.000 40.805 40.800 0.008 0.000 0.688 16 A N 0.547 123.382 122.820 0.026 0.000 1.942 16 A HA 0.130 4.451 4.320 0.001 0.000 0.209 16 A C 1.303 178.913 177.584 0.043 0.000 1.214 16 A CA 0.915 52.973 52.037 0.035 0.000 0.686 16 A CB -0.477 18.540 19.000 0.028 0.000 0.871 16 A HN 0.526 nan 8.150 nan 0.000 0.460 17 D N 0.144 120.565 120.400 0.036 0.000 2.144 17 D HA -0.120 4.521 4.640 0.001 0.000 0.199 17 D C 1.714 178.046 176.300 0.053 0.000 0.984 17 D CA 1.473 55.497 54.000 0.040 0.000 0.834 17 D CB -0.022 40.797 40.800 0.031 0.000 0.955 17 D HN 0.429 nan 8.370 nan 0.000 0.465 18 E N 0.095 120.325 120.200 0.050 0.000 2.106 18 E HA -0.091 4.260 4.350 0.001 0.000 0.192 18 E C 1.957 178.612 176.600 0.092 0.000 0.984 18 E CA 0.488 56.921 56.400 0.056 0.000 0.806 18 E CB -0.047 29.672 29.700 0.031 0.000 0.750 18 E HN 0.317 nan 8.360 nan 0.000 0.458 19 I N 0.630 121.261 120.570 0.102 0.000 2.353 19 I HA -0.173 3.997 4.170 0.001 0.000 0.248 19 I C 1.676 177.927 176.117 0.223 0.000 1.119 19 I CA 1.054 62.463 61.300 0.181 0.000 1.417 19 I CB -0.599 37.496 38.000 0.158 0.000 1.078 19 I HN 0.028 nan 8.210 nan 0.000 0.421 20 K N 0.907 121.388 120.400 0.134 0.000 2.026 20 K HA -0.138 4.182 4.320 0.001 0.000 0.208 20 K C 2.242 178.912 176.600 0.117 0.000 1.048 20 K CA 1.198 57.545 56.287 0.100 0.000 0.929 20 K CB -0.334 32.204 32.500 0.063 0.000 0.713 20 K HN 0.030 nan 8.250 nan 0.000 0.439 21 R N 0.177 120.747 120.500 0.118 0.000 2.081 21 R HA -0.014 4.327 4.340 0.001 0.000 0.235 21 R C 2.091 178.508 176.300 0.194 0.000 1.131 21 R CA 1.285 57.459 56.100 0.123 0.000 0.960 21 R CB -0.321 30.037 30.300 0.096 0.000 0.856 21 R HN 0.098 nan 8.270 nan 0.000 0.436 22 L N -1.242 120.136 121.223 0.258 0.000 2.109 22 L HA -0.023 4.317 4.340 0.001 0.000 0.207 22 L C 2.411 179.649 176.870 0.615 0.000 1.086 22 L CA 1.244 56.345 54.840 0.435 0.000 0.760 22 L CB -0.557 41.713 42.059 0.352 0.000 0.910 22 L HN 0.413 nan 8.230 nan 0.000 0.437 23 G N -0.190 108.885 108.800 0.458 0.000 2.418 23 G HA2 -0.225 3.735 3.960 0.001 0.000 0.217 23 G HA3 -0.225 3.735 3.960 0.001 0.000 0.217 23 G C 1.701 176.679 174.900 0.130 0.000 1.158 23 G CA 0.480 45.669 45.100 0.148 0.000 0.771 23 G HN 0.262 nan 8.290 nan 0.000 0.545 24 K N 0.090 120.571 120.400 0.135 0.000 2.025 24 K HA -0.018 4.302 4.320 0.001 0.000 0.207 24 K C 2.773 179.436 176.600 0.105 0.000 1.049 24 K CA 0.816 57.156 56.287 0.089 0.000 0.933 24 K CB -0.153 32.389 32.500 0.070 0.000 0.714 24 K HN 0.161 nan 8.250 nan 0.000 0.438 25 R N 0.193 120.798 120.500 0.176 0.000 2.094 25 R HA -0.173 4.167 4.340 0.001 0.000 0.239 25 R C 2.218 178.563 176.300 0.075 0.000 1.137 25 R CA 1.897 58.097 56.100 0.167 0.000 0.943 25 R CB -0.606 29.872 30.300 0.296 0.000 0.850 25 R HN 0.152 nan 8.270 nan 0.000 0.433 26 F N 1.969 121.897 119.950 -0.037 0.000 2.091 26 F HA -0.271 4.256 4.527 0.001 0.000 0.299 26 F C 2.042 177.709 175.800 -0.222 0.000 1.103 26 F CA 1.707 59.533 58.000 -0.289 0.000 1.228 26 F CB 0.013 38.955 39.000 -0.097 0.000 0.984 26 F HN -0.115 nan 8.300 nan 0.000 0.477 27 K N 0.090 120.536 120.400 0.076 0.000 2.026 27 K HA -0.211 4.110 4.320 0.001 0.000 0.208 27 K C 2.067 178.591 176.600 -0.127 0.000 1.048 27 K CA 1.883 58.158 56.287 -0.020 0.000 0.929 27 K CB -0.236 32.264 32.500 0.001 0.000 0.713 27 K HN 0.264 nan 8.250 nan 0.000 0.439 28 K N 0.890 121.226 120.400 -0.107 0.000 2.032 28 K HA -0.116 4.204 4.320 0.001 0.000 0.209 28 K C 2.132 178.610 176.600 -0.205 0.000 1.048 28 K CA 1.236 57.450 56.287 -0.122 0.000 0.927 28 K CB -0.185 32.271 32.500 -0.074 0.000 0.712 28 K HN 0.057 nan 8.250 nan 0.000 0.441 29 L N 0.877 121.915 121.223 -0.308 0.000 2.079 29 L HA -0.167 4.174 4.340 0.001 0.000 0.210 29 L C 1.183 177.767 176.870 -0.477 0.000 1.081 29 L CA 0.712 55.286 54.840 -0.442 0.000 0.752 29 L CB -0.343 41.321 42.059 -0.657 0.000 0.896 29 L HN 0.158 nan 8.230 nan 0.000 0.433 30 D N 0.326 120.414 120.400 -0.521 0.000 2.662 30 D HA 0.037 4.678 4.640 0.001 0.000 0.228 30 D C 1.227 177.381 176.300 -0.243 0.000 1.093 30 D CA 0.071 53.812 54.000 -0.433 0.000 1.075 30 D CB 0.264 40.784 40.800 -0.466 0.000 1.122 30 D HN -0.027 nan 8.370 nan 0.000 0.475 31 L N 1.419 122.514 121.223 -0.214 0.000 1.997 31 L HA -0.216 4.124 4.340 0.001 0.000 0.216 31 L C 2.174 178.981 176.870 -0.105 0.000 1.074 31 L CA 1.858 56.614 54.840 -0.141 0.000 0.763 31 L CB -0.465 41.519 42.059 -0.125 0.000 0.890 31 L HN 0.396 nan 8.230 nan 0.000 0.434 32 D N -1.777 118.563 120.400 -0.100 0.000 2.363 32 D HA -0.175 4.465 4.640 0.001 0.000 0.226 32 D C 0.237 176.503 176.300 -0.058 0.000 1.020 32 D CA 0.216 54.175 54.000 -0.068 0.000 0.892 32 D CB -0.505 40.261 40.800 -0.057 0.000 0.900 32 D HN 0.399 nan 8.370 nan 0.000 0.531 33 N N 0.055 118.711 118.700 -0.073 0.000 2.738 33 N HA -0.184 4.556 4.740 0.001 0.000 0.249 33 N C 0.658 176.156 175.510 -0.021 0.000 1.047 33 N CA 0.869 53.891 53.050 -0.047 0.000 0.707 33 N CB -1.457 37.009 38.487 -0.035 0.000 0.937 33 N HN 0.491 nan 8.380 nan 0.000 0.545 34 S N -1.615 114.071 115.700 -0.022 0.000 2.461 34 S HA 0.210 4.681 4.470 0.001 0.000 0.228 34 S C 1.659 176.289 174.600 0.049 0.000 1.005 34 S CA 1.254 59.459 58.200 0.008 0.000 0.942 34 S CB 0.587 63.790 63.200 0.004 0.000 0.776 34 S HN 0.929 nan 8.310 nan 0.000 0.514 35 G N 0.694 109.545 108.800 0.086 0.000 2.176 35 G HA2 -0.191 3.769 3.960 0.001 0.000 0.232 35 G HA3 -0.191 3.769 3.960 0.001 0.000 0.232 35 G C 0.125 175.219 174.900 0.323 0.000 0.986 35 G CA 0.210 45.422 45.100 0.187 0.000 0.643 35 G HN 1.607 nan 8.290 nan 0.000 0.522 36 S N -0.991 114.840 115.700 0.218 0.000 2.607 36 S HA 0.825 5.295 4.470 0.001 0.000 0.273 36 S C -1.264 173.346 174.600 0.018 0.000 1.148 36 S CA -1.085 57.276 58.200 0.268 0.000 0.833 36 S CB 2.399 65.728 63.200 0.215 0.000 1.130 36 S HN 0.713 nan 8.310 nan 0.000 0.470 37 L N 3.067 124.291 121.223 0.003 0.000 2.287 37 L HA 0.608 4.949 4.340 0.001 0.000 0.287 37 L C 0.701 177.618 176.870 0.078 0.000 1.022 37 L CA -0.065 54.690 54.840 -0.142 0.000 0.814 37 L CB 1.126 42.994 42.059 -0.319 0.000 1.217 37 L HN 1.034 nan 8.230 nan 0.000 0.420 38 S N 2.240 117.952 115.700 0.021 0.000 2.669 38 S HA 0.432 4.903 4.470 0.001 0.000 0.270 38 S C 1.360 176.075 174.600 0.192 0.000 1.225 38 S CA -0.788 57.468 58.200 0.093 0.000 0.991 38 S CB 1.290 64.508 63.200 0.029 0.000 0.987 38 S HN 0.269 nan 8.310 nan 0.000 0.552 39 V N 1.587 121.594 119.914 0.154 0.000 2.332 39 V HA -0.180 3.940 4.120 0.001 0.000 0.248 39 V C 2.565 178.737 176.094 0.131 0.000 1.055 39 V CA 2.383 64.774 62.300 0.151 0.000 1.038 39 V CB -1.463 30.397 31.823 0.060 0.000 0.651 39 V HN 0.874 nan 8.190 nan 0.000 0.450 40 E N 0.474 120.712 120.200 0.064 0.000 2.070 40 E HA -0.247 4.104 4.350 0.001 0.000 0.197 40 E C 2.145 178.746 176.600 0.002 0.000 1.004 40 E CA 1.741 58.156 56.400 0.026 0.000 0.805 40 E CB -0.386 29.316 29.700 0.002 0.000 0.744 40 E HN 0.694 nan 8.360 nan 0.000 0.451 41 E N -0.497 119.680 120.200 -0.038 0.000 2.153 41 E HA -0.147 4.204 4.350 0.001 0.000 0.194 41 E C 1.798 178.261 176.600 -0.228 0.000 0.988 41 E CA 0.781 57.085 56.400 -0.160 0.000 0.811 41 E CB -0.217 29.328 29.700 -0.259 0.000 0.746 41 E HN 0.242 nan 8.360 nan 0.000 0.466 42 F N 0.218 120.117 119.950 -0.085 0.000 2.206 42 F HA -0.077 4.450 4.527 0.001 0.000 0.298 42 F C 2.014 177.779 175.800 -0.059 0.000 1.090 42 F CA 0.718 58.672 58.000 -0.075 0.000 1.323 42 F CB 0.005 38.962 39.000 -0.073 0.000 1.028 42 F HN -0.006 nan 8.300 nan 0.000 0.492 43 M N 0.204 119.883 119.600 0.131 0.000 2.654 43 M HA 0.039 4.519 4.480 0.001 0.000 0.217 43 M C 2.011 178.321 176.300 0.017 0.000 1.183 43 M CA 0.453 55.790 55.300 0.061 0.000 0.991 43 M CB -1.403 31.224 32.600 0.046 0.000 1.749 43 M HN 0.229 nan 8.290 nan 0.000 0.475 44 S N 0.103 115.798 115.700 -0.007 0.000 2.421 44 S HA 0.048 4.519 4.470 0.001 0.000 0.224 44 S C 0.786 175.374 174.600 -0.021 0.000 1.035 44 S CA -0.064 58.119 58.200 -0.028 0.000 0.953 44 S CB -0.177 62.987 63.200 -0.061 0.000 0.810 44 S HN 0.337 nan 8.310 nan 0.000 0.497 45 L N 3.185 124.399 121.223 -0.015 0.000 2.462 45 L HA 0.324 4.665 4.340 0.001 0.000 0.272 45 L C -1.516 175.355 176.870 0.002 0.000 1.166 45 L CA -1.342 53.494 54.840 -0.007 0.000 0.880 45 L CB -0.211 41.849 42.059 0.003 0.000 1.142 45 L HN 0.062 nan 8.230 nan 0.000 0.473 46 P HA -0.176 nan 4.420 nan 0.000 0.214 46 P C 0.809 178.109 177.300 0.002 0.000 1.163 46 P CA 1.156 64.255 63.100 -0.001 0.000 0.889 46 P CB 0.199 31.897 31.700 -0.004 0.000 0.790 47 E N -1.413 118.789 120.200 0.002 0.000 2.510 47 E HA -0.082 4.269 4.350 0.001 0.000 0.202 47 E C 1.188 177.790 176.600 0.004 0.000 1.072 47 E CA 0.617 57.018 56.400 0.002 0.000 0.883 47 E CB -0.707 28.994 29.700 0.002 0.000 0.818 47 E HN 0.217 nan 8.360 nan 0.000 0.548 48 L N 0.195 121.424 121.223 0.009 0.000 2.717 48 L HA 0.037 4.378 4.340 0.001 0.000 0.239 48 L C 1.931 178.804 176.870 0.005 0.000 1.086 48 L CA 0.427 55.274 54.840 0.011 0.000 0.897 48 L CB 0.019 42.101 42.059 0.037 0.000 1.214 48 L HN 0.110 nan 8.230 nan 0.000 0.508 49 Q N -0.284 119.519 119.800 0.006 0.000 2.378 49 Q HA -0.193 4.148 4.340 0.001 0.000 0.205 49 Q C 1.610 177.608 176.000 -0.003 0.000 0.954 49 Q CA 1.225 57.029 55.803 0.002 0.000 0.901 49 Q CB -0.025 28.715 28.738 0.003 0.000 0.981 49 Q HN 0.477 nan 8.270 nan 0.000 0.483 50 Q N 1.255 121.053 119.800 -0.003 0.000 2.389 50 Q HA 0.040 4.381 4.340 0.001 0.000 0.204 50 Q C 0.156 176.151 176.000 -0.008 0.000 0.944 50 Q CA 0.195 55.995 55.803 -0.005 0.000 0.908 50 Q CB 0.182 28.918 28.738 -0.003 0.000 1.002 50 Q HN 0.249 nan 8.270 nan 0.000 0.493 51 N N 1.092 119.786 118.700 -0.011 0.000 2.411 51 N HA 0.054 4.794 4.740 0.001 0.000 0.259 51 N C -1.980 173.516 175.510 -0.023 0.000 1.103 51 N CA -1.492 51.549 53.050 -0.016 0.000 0.954 51 N CB 1.361 39.837 38.487 -0.019 0.000 1.085 51 N HN 0.096 nan 8.380 nan 0.000 0.485 52 P HA -0.011 nan 4.420 nan 0.000 0.233 52 P C 0.898 178.172 177.300 -0.042 0.000 1.167 52 P CA 0.776 63.858 63.100 -0.029 0.000 0.770 52 P CB 0.493 32.177 31.700 -0.026 0.000 0.837 53 L N -1.345 119.851 121.223 -0.046 0.000 2.640 53 L HA 0.085 4.425 4.340 0.001 0.000 0.230 53 L C 2.221 179.046 176.870 -0.075 0.000 1.123 53 L CA -0.111 54.693 54.840 -0.059 0.000 0.900 53 L CB -0.206 41.825 42.059 -0.047 0.000 1.146 53 L HN -0.245 nan 8.230 nan 0.000 0.484 54 V N 0.483 120.349 119.914 -0.081 0.000 2.250 54 V HA -0.367 3.753 4.120 0.001 0.000 0.250 54 V C 2.595 178.586 176.094 -0.172 0.000 1.060 54 V CA 2.374 64.597 62.300 -0.128 0.000 1.030 54 V CB -0.396 31.370 31.823 -0.094 0.000 0.643 54 V HN 0.505 nan 8.190 nan 0.000 0.445 55 Q N -0.157 119.570 119.800 -0.121 0.000 2.124 55 Q HA -0.174 4.167 4.340 0.001 0.000 0.202 55 Q C 2.264 178.195 176.000 -0.114 0.000 0.977 55 Q CA 1.570 57.304 55.803 -0.116 0.000 0.850 55 Q CB -0.241 28.455 28.738 -0.071 0.000 0.901 55 Q HN 0.422 nan 8.270 nan 0.000 0.429 56 R N -0.429 120.009 120.500 -0.103 0.000 2.081 56 R HA -0.065 4.275 4.340 0.001 0.000 0.235 56 R C 2.272 178.512 176.300 -0.101 0.000 1.131 56 R CA 1.366 57.403 56.100 -0.105 0.000 0.960 56 R CB -1.134 29.095 30.300 -0.119 0.000 0.856 56 R HN 0.262 nan 8.270 nan 0.000 0.436 57 V N 1.560 121.415 119.914 -0.099 0.000 2.295 57 V HA -0.211 3.910 4.120 0.001 0.000 0.246 57 V C 2.434 178.423 176.094 -0.176 0.000 1.049 57 V CA 1.645 63.908 62.300 -0.061 0.000 1.024 57 V CB -0.417 31.323 31.823 -0.138 0.000 0.648 57 V HN 0.187 nan 8.190 nan 0.000 0.447 58 I N 0.274 120.648 120.570 -0.327 0.000 2.226 58 I HA -0.244 3.926 4.170 0.001 0.000 0.245 58 I C 2.369 178.442 176.117 -0.073 0.000 1.100 58 I CA 1.941 63.033 61.300 -0.346 0.000 1.374 58 I CB -0.500 37.239 38.000 -0.435 0.000 1.057 58 I HN 0.365 nan 8.210 nan 0.000 0.413 59 D N 1.394 121.757 120.400 -0.063 0.000 2.123 59 D HA -0.191 4.450 4.640 0.001 0.000 0.196 59 D C 2.104 178.421 176.300 0.029 0.000 0.992 59 D CA 1.567 55.559 54.000 -0.014 0.000 0.833 59 D CB -0.058 40.717 40.800 -0.042 0.000 0.954 59 D HN 0.304 nan 8.370 nan 0.000 0.455 60 I N -0.552 120.037 120.570 0.032 0.000 2.179 60 I HA -0.241 3.929 4.170 0.001 0.000 0.242 60 I C 1.954 178.216 176.117 0.242 0.000 1.088 60 I CA 0.558 61.892 61.300 0.055 0.000 1.357 60 I CB -0.313 37.615 38.000 -0.121 0.000 1.051 60 I HN -0.015 nan 8.210 nan 0.000 0.409 61 F N 1.075 121.070 119.950 0.075 0.000 2.154 61 F HA -0.246 4.282 4.527 0.001 0.000 0.301 61 F C 1.523 177.382 175.800 0.098 0.000 1.087 61 F CA 1.140 59.215 58.000 0.125 0.000 1.274 61 F CB -1.000 38.096 39.000 0.159 0.000 1.009 61 F HN 0.097 nan 8.300 nan 0.000 0.485 62 D N 0.162 120.721 120.400 0.265 0.000 2.662 62 D HA -0.005 4.636 4.640 0.001 0.000 0.228 62 D C 1.247 177.610 176.300 0.105 0.000 1.093 62 D CA 0.375 54.477 54.000 0.171 0.000 1.075 62 D CB -0.167 40.709 40.800 0.126 0.000 1.122 62 D HN 0.099 nan 8.370 nan 0.000 0.475 63 T N 0.883 115.492 114.554 0.092 0.000 2.649 63 T HA -0.281 4.069 4.350 0.001 0.000 0.268 63 T C 1.163 175.888 174.700 0.041 0.000 1.036 63 T CA 1.909 64.038 62.100 0.048 0.000 1.157 63 T CB -0.220 68.668 68.868 0.033 0.000 0.861 63 T HN 0.571 nan 8.240 nan 0.000 0.445 64 D N 0.214 120.647 120.400 0.054 0.000 2.328 64 D HA 0.245 4.886 4.640 0.001 0.000 0.221 64 D C 1.448 177.774 176.300 0.043 0.000 1.072 64 D CA 0.610 54.637 54.000 0.044 0.000 0.850 64 D CB -0.815 40.014 40.800 0.048 0.000 0.922 64 D HN 0.462 nan 8.370 nan 0.000 0.516 65 G N 1.944 110.771 108.800 0.046 0.000 2.186 65 G HA2 -0.438 3.523 3.960 0.001 0.000 0.266 65 G HA3 -0.438 3.523 3.960 0.001 0.000 0.266 65 G C 1.004 175.929 174.900 0.042 0.000 0.982 65 G CA 0.669 45.792 45.100 0.039 0.000 0.670 65 G HN 0.604 nan 8.290 nan 0.000 0.533 66 N N 0.763 119.494 118.700 0.053 0.000 2.521 66 N HA 0.239 4.980 4.740 0.001 0.000 0.188 66 N C 1.790 177.335 175.510 0.058 0.000 1.146 66 N CA 1.451 54.533 53.050 0.053 0.000 0.893 66 N CB -0.499 38.024 38.487 0.060 0.000 0.975 66 N HN 1.660 nan 8.380 nan 0.000 0.451 67 G N -0.736 108.101 108.800 0.062 0.000 2.217 67 G HA2 -0.231 3.730 3.960 0.001 0.000 0.246 67 G HA3 -0.231 3.730 3.960 0.001 0.000 0.246 67 G C -0.234 174.716 174.900 0.084 0.000 0.990 67 G CA 0.301 45.437 45.100 0.060 0.000 0.627 67 G HN 0.494 nan 8.290 nan 0.000 0.522 68 E N -0.568 119.698 120.200 0.109 0.000 2.299 68 E HA 0.603 4.954 4.350 0.001 0.000 0.265 68 E C -0.706 176.019 176.600 0.207 0.000 0.911 68 E CA -0.830 55.659 56.400 0.148 0.000 0.789 68 E CB 2.656 32.432 29.700 0.126 0.000 1.246 68 E HN 0.141 nan 8.360 nan 0.000 0.427 69 V N 2.616 122.705 119.914 0.292 0.000 2.328 69 V HA 0.090 4.211 4.120 0.001 0.000 0.278 69 V C -0.224 176.137 176.094 0.446 0.000 1.021 69 V CA -0.715 61.823 62.300 0.397 0.000 0.838 69 V CB 0.904 33.071 31.823 0.574 0.000 0.999 69 V HN 0.639 nan 8.190 nan 0.000 0.447 70 D N 2.806 123.435 120.400 0.382 0.000 2.423 70 D HA 0.154 4.794 4.640 0.001 0.000 0.255 70 D C 0.963 177.471 176.300 0.348 0.000 1.174 70 D CA -0.703 53.533 54.000 0.393 0.000 1.008 70 D CB 0.716 41.654 40.800 0.229 0.000 1.101 70 D HN 0.236 nan 8.370 nan 0.000 0.516 71 F N 0.276 120.101 119.950 -0.208 0.000 2.126 71 F HA -0.153 4.375 4.527 0.001 0.000 0.299 71 F C 2.086 177.844 175.800 -0.070 0.000 1.096 71 F CA 1.684 59.347 58.000 -0.562 0.000 1.255 71 F CB -0.162 38.300 39.000 -0.895 0.000 0.997 71 F HN 0.316 nan 8.300 nan 0.000 0.479 72 K N 0.778 121.117 120.400 -0.102 0.000 2.103 72 K HA -0.133 4.188 4.320 0.001 0.000 0.204 72 K C 1.941 178.487 176.600 -0.091 0.000 1.052 72 K CA 1.740 57.934 56.287 -0.154 0.000 0.945 72 K CB -0.416 32.056 32.500 -0.046 0.000 0.722 72 K HN 0.406 nan 8.250 nan 0.000 0.443 73 E N -0.825 119.399 120.200 0.040 0.000 2.085 73 E HA -0.188 4.163 4.350 0.001 0.000 0.194 73 E C 1.753 178.416 176.600 0.104 0.000 0.994 73 E CA 1.251 57.703 56.400 0.086 0.000 0.801 73 E CB -0.275 29.547 29.700 0.203 0.000 0.743 73 E HN 0.276 nan 8.360 nan 0.000 0.453 74 F N 1.470 121.476 119.950 0.093 0.000 2.075 74 F HA -0.234 4.293 4.527 0.001 0.000 0.297 74 F C 1.945 177.714 175.800 -0.051 0.000 1.113 74 F CA 1.169 59.302 58.000 0.221 0.000 1.218 74 F CB -0.113 39.122 39.000 0.392 0.000 0.984 74 F HN -0.052 nan 8.300 nan 0.000 0.472 75 I N 0.623 121.009 120.570 -0.307 0.000 2.179 75 I HA -0.251 3.920 4.170 0.001 0.000 0.242 75 I C 2.352 178.275 176.117 -0.322 0.000 1.088 75 I CA 1.300 62.359 61.300 -0.403 0.000 1.357 75 I CB -1.685 36.034 38.000 -0.468 0.000 1.051 75 I HN 0.282 nan 8.210 nan 0.000 0.409 76 E N 0.626 120.658 120.200 -0.280 0.000 2.077 76 E HA -0.156 4.195 4.350 0.001 0.000 0.193 76 E C 2.342 178.727 176.600 -0.358 0.000 0.989 76 E CA 1.185 57.437 56.400 -0.247 0.000 0.800 76 E CB -0.362 29.231 29.700 -0.180 0.000 0.746 76 E HN 0.582 nan 8.360 nan 0.000 0.452 77 G N 0.757 109.162 108.800 -0.657 0.000 2.421 77 G HA2 -0.232 3.728 3.960 0.001 0.000 0.216 77 G HA3 -0.232 3.728 3.960 0.001 0.000 0.216 77 G C 1.720 176.200 174.900 -0.700 0.000 1.171 77 G CA 0.797 45.093 45.100 -1.339 0.000 0.775 77 G HN 0.133 nan 8.290 nan 0.000 0.543 78 V N 1.114 120.743 119.914 -0.474 0.000 2.427 78 V HA -0.167 3.954 4.120 0.001 0.000 0.248 78 V C 3.066 179.134 176.094 -0.043 0.000 1.051 78 V CA 2.019 64.216 62.300 -0.171 0.000 1.048 78 V CB -0.544 31.084 31.823 -0.324 0.000 0.666 78 V HN 0.339 nan 8.190 nan 0.000 0.456 79 S N -0.297 115.330 115.700 -0.121 0.000 2.387 79 S HA -0.266 4.204 4.470 0.001 0.000 0.230 79 S C 1.993 176.564 174.600 -0.048 0.000 1.035 79 S CA 1.335 59.489 58.200 -0.076 0.000 1.014 79 S CB -0.364 62.770 63.200 -0.111 0.000 0.836 79 S HN 0.598 nan 8.310 nan 0.000 0.466 80 Q N -0.082 119.679 119.800 -0.066 0.000 2.368 80 Q HA -0.006 4.335 4.340 0.001 0.000 0.210 80 Q C 0.743 176.520 176.000 -0.373 0.000 0.982 80 Q CA 0.982 56.662 55.803 -0.205 0.000 0.884 80 Q CB -0.451 28.118 28.738 -0.281 0.000 0.933 80 Q HN 0.626 nan 8.270 nan 0.000 0.460 81 F N 0.121 119.976 119.950 -0.159 0.000 2.668 81 F HA 0.197 4.724 4.527 0.001 0.000 0.297 81 F C 0.982 176.737 175.800 -0.076 0.000 1.124 81 F CA -0.505 57.419 58.000 -0.127 0.000 1.353 81 F CB 0.280 39.190 39.000 -0.150 0.000 0.992 81 F HN -0.228 nan 8.300 nan 0.000 0.524 82 S N 0.267 115.995 115.700 0.046 0.000 2.580 82 S HA 0.179 4.650 4.470 0.001 0.000 0.274 82 S C 1.761 176.374 174.600 0.021 0.000 1.329 82 S CA -0.325 57.892 58.200 0.028 0.000 1.036 82 S CB 1.163 64.363 63.200 -0.000 0.000 0.919 82 S HN 0.241 nan 8.310 nan 0.000 0.515 83 V N 3.073 123.001 119.914 0.023 0.000 2.439 83 V HA -0.216 3.905 4.120 0.001 0.000 0.253 83 V C 1.939 178.042 176.094 0.014 0.000 1.074 83 V CA 2.123 64.434 62.300 0.018 0.000 1.076 83 V CB -1.237 30.595 31.823 0.015 0.000 0.664 83 V HN 0.918 nan 8.190 nan 0.000 0.461 84 K N 1.945 122.350 120.400 0.008 0.000 2.116 84 K HA 0.233 4.554 4.320 0.001 0.000 0.203 84 K C 1.489 178.091 176.600 0.004 0.000 1.052 84 K CA 0.667 56.957 56.287 0.005 0.000 0.952 84 K CB -0.745 31.754 32.500 -0.002 0.000 0.729 84 K HN 0.603 nan 8.250 nan 0.000 0.446 85 G N 3.153 111.949 108.800 -0.006 0.000 2.368 85 G HA2 -0.047 3.914 3.960 0.001 0.000 0.233 85 G HA3 -0.047 3.914 3.960 0.001 0.000 0.233 85 G C -0.386 174.519 174.900 0.008 0.000 1.267 85 G CA -0.273 44.818 45.100 -0.015 0.000 0.873 85 G HN 0.288 nan 8.290 nan 0.000 0.539 86 D N 1.044 121.445 120.400 0.002 0.000 2.383 86 D HA 0.100 4.741 4.640 0.001 0.000 0.248 86 D C 1.370 177.673 176.300 0.005 0.000 1.170 86 D CA -0.817 53.189 54.000 0.011 0.000 0.977 86 D CB 0.945 41.742 40.800 -0.006 0.000 1.120 86 D HN 0.375 nan 8.370 nan 0.000 0.481 87 K N -0.386 119.979 120.400 -0.057 0.000 2.049 87 K HA -0.305 4.016 4.320 0.001 0.000 0.219 87 K C 1.691 178.248 176.600 -0.072 0.000 1.056 87 K CA 1.870 58.006 56.287 -0.251 0.000 0.946 87 K CB -0.091 32.167 32.500 -0.403 0.000 0.723 87 K HN 0.522 nan 8.250 nan 0.000 0.453 88 E N 0.610 120.803 120.200 -0.012 0.000 2.070 88 E HA -0.288 4.063 4.350 0.001 0.000 0.197 88 E C 2.073 178.736 176.600 0.105 0.000 1.004 88 E CA 1.666 58.128 56.400 0.104 0.000 0.805 88 E CB -0.064 29.684 29.700 0.079 0.000 0.744 88 E HN 0.437 nan 8.360 nan 0.000 0.451 89 Q N 0.005 119.820 119.800 0.024 0.000 2.084 89 Q HA -0.182 4.159 4.340 0.001 0.000 0.202 89 Q C 1.942 177.942 176.000 0.001 0.000 0.978 89 Q CA 1.519 57.313 55.803 -0.015 0.000 0.844 89 Q CB 0.114 28.823 28.738 -0.048 0.000 0.898 89 Q HN -0.046 nan 8.270 nan 0.000 0.426 90 K N 0.340 120.746 120.400 0.010 0.000 2.057 90 K HA -0.046 4.275 4.320 0.001 0.000 0.206 90 K C 1.904 178.607 176.600 0.172 0.000 1.050 90 K CA 0.953 57.240 56.287 0.000 0.000 0.935 90 K CB -0.285 32.236 32.500 0.035 0.000 0.715 90 K HN 0.214 nan 8.250 nan 0.000 0.439 91 L N 0.476 121.851 121.223 0.252 0.000 2.131 91 L HA -0.156 4.185 4.340 0.001 0.000 0.210 91 L C 2.254 179.463 176.870 0.565 0.000 1.092 91 L CA 1.183 56.302 54.840 0.465 0.000 0.759 91 L CB -0.324 41.998 42.059 0.438 0.000 0.903 91 L HN 0.195 nan 8.230 nan 0.000 0.435 92 R N -0.715 119.938 120.500 0.254 0.000 2.096 92 R HA -0.190 4.150 4.340 0.001 0.000 0.235 92 R C 2.254 178.581 176.300 0.046 0.000 1.127 92 R CA 1.516 57.518 56.100 -0.164 0.000 0.968 92 R CB -0.507 29.550 30.300 -0.406 0.000 0.861 92 R HN 0.239 nan 8.270 nan 0.000 0.440 93 F N 1.514 121.462 119.950 -0.003 0.000 2.146 93 F HA -0.076 4.452 4.527 0.000 0.000 0.298 93 F C 2.371 178.223 175.800 0.088 0.000 1.096 93 F CA 1.200 59.202 58.000 0.003 0.000 1.275 93 F CB -0.282 38.653 39.000 -0.108 0.000 1.008 93 F HN -0.035 nan 8.300 nan 0.000 0.480 94 A N 0.058 123.112 122.820 0.390 0.000 1.902 94 A HA -0.224 4.096 4.320 0.001 0.000 0.217 94 A C 2.153 179.860 177.584 0.206 0.000 1.181 94 A CA 1.564 53.823 52.037 0.370 0.000 0.623 94 A CB -1.677 17.645 19.000 0.537 0.000 0.818 94 A HN 0.519 nan 8.150 nan 0.000 0.443 95 F N 0.791 120.673 119.950 -0.115 0.000 2.087 95 F HA -0.267 4.260 4.527 0.001 0.000 0.299 95 F C 2.385 178.043 175.800 -0.238 0.000 1.100 95 F CA 2.277 59.972 58.000 -0.508 0.000 1.226 95 F CB -0.213 38.559 39.000 -0.381 0.000 0.983 95 F HN 0.136 nan 8.300 nan 0.000 0.479 96 R N -0.033 120.382 120.500 -0.141 0.000 2.193 96 R HA -0.146 4.195 4.340 0.001 0.000 0.229 96 R C 2.184 178.288 176.300 -0.328 0.000 1.110 96 R CA 1.096 57.032 56.100 -0.273 0.000 0.988 96 R CB -0.340 29.773 30.300 -0.311 0.000 0.871 96 R HN 0.340 nan 8.270 nan 0.000 0.458 97 I N 0.033 120.405 120.570 -0.330 0.000 2.163 97 I HA -0.310 3.860 4.170 0.001 0.000 0.243 97 I C 1.803 177.699 176.117 -0.369 0.000 1.085 97 I CA 1.880 62.971 61.300 -0.350 0.000 1.347 97 I CB -0.901 36.886 38.000 -0.355 0.000 1.044 97 I HN 0.171 nan 8.210 nan 0.000 0.408 98 Y N 0.239 120.381 120.300 -0.264 0.000 2.337 98 Y HA -0.086 4.464 4.550 0.001 0.000 0.293 98 Y C 1.308 177.024 175.900 -0.306 0.000 1.123 98 Y CA 0.349 58.297 58.100 -0.253 0.000 1.201 98 Y CB -0.378 37.921 38.460 -0.269 0.000 1.011 98 Y HN 0.108 nan 8.280 nan 0.000 0.545 99 D N 0.465 120.676 120.400 -0.316 0.000 2.551 99 D HA 0.038 4.679 4.640 0.001 0.000 0.223 99 D C 0.994 177.199 176.300 -0.159 0.000 1.144 99 D CA 0.221 54.039 54.000 -0.303 0.000 1.025 99 D CB -0.170 40.332 40.800 -0.498 0.000 1.085 99 D HN 0.263 nan 8.370 nan 0.000 0.506 100 M N 0.786 120.328 119.600 -0.095 0.000 2.108 100 M HA -0.170 4.311 4.480 0.001 0.000 0.261 100 M C 1.219 177.492 176.300 -0.046 0.000 1.066 100 M CA 1.429 56.689 55.300 -0.067 0.000 1.107 100 M CB -0.057 32.522 32.600 -0.035 0.000 1.356 100 M HN 0.253 nan 8.290 nan 0.000 0.406 101 D N -0.542 119.842 120.400 -0.026 0.000 2.328 101 D HA 0.009 4.649 4.640 0.001 0.000 0.221 101 D C 0.197 176.496 176.300 -0.002 0.000 1.072 101 D CA 0.189 54.185 54.000 -0.006 0.000 0.850 101 D CB -0.301 40.506 40.800 0.011 0.000 0.922 101 D HN 0.290 nan 8.370 nan 0.000 0.516 102 K N -0.104 120.285 120.400 -0.020 0.000 3.274 102 K HA -0.179 4.141 4.320 0.001 0.000 0.300 102 K C 0.019 176.632 176.600 0.022 0.000 1.230 102 K CA 1.093 57.372 56.287 -0.013 0.000 0.884 102 K CB -1.406 31.084 32.500 -0.018 0.000 1.242 102 K HN 0.422 nan 8.250 nan 0.000 0.467 103 D N -0.028 120.408 120.400 0.060 0.000 2.336 103 D HA 0.066 4.706 4.640 0.001 0.000 0.229 103 D C 1.202 177.567 176.300 0.109 0.000 1.061 103 D CA 0.891 54.958 54.000 0.112 0.000 0.875 103 D CB 0.064 40.964 40.800 0.166 0.000 0.904 103 D HN 0.448 nan 8.370 nan 0.000 0.525 104 G N -0.751 108.081 108.800 0.053 0.000 2.176 104 G HA2 -0.262 3.699 3.960 0.001 0.000 0.253 104 G HA3 -0.262 3.699 3.960 0.001 0.000 0.253 104 G C -0.281 174.490 174.900 -0.216 0.000 0.979 104 G CA 0.322 45.368 45.100 -0.090 0.000 0.641 104 G HN 0.418 nan 8.290 nan 0.000 0.530 105 Y N -0.738 119.709 120.300 0.245 0.000 2.524 105 Y HA 0.670 5.221 4.550 0.001 0.000 0.347 105 Y C 0.425 176.350 175.900 0.041 0.000 1.005 105 Y CA -1.277 56.959 58.100 0.227 0.000 1.025 105 Y CB 1.444 39.980 38.460 0.127 0.000 1.275 105 Y HN 0.069 nan 8.280 nan 0.000 0.460 106 I N 2.988 123.651 120.570 0.156 0.000 2.304 106 I HA 0.281 4.451 4.170 0.001 0.000 0.291 106 I C 0.158 176.325 176.117 0.083 0.000 1.018 106 I CA -0.335 60.960 61.300 -0.009 0.000 1.260 106 I CB 0.832 38.758 38.000 -0.124 0.000 1.390 106 I HN 0.670 nan 8.210 nan 0.000 0.475 107 S N 4.500 120.238 115.700 0.064 0.000 2.669 107 S HA 0.203 4.674 4.470 0.001 0.000 0.270 107 S C 1.003 175.635 174.600 0.054 0.000 1.225 107 S CA -0.714 57.519 58.200 0.054 0.000 0.991 107 S CB 1.387 64.608 63.200 0.035 0.000 0.987 107 S HN 0.678 nan 8.310 nan 0.000 0.552 108 N N 1.143 119.871 118.700 0.046 0.000 2.069 108 N HA -0.121 4.620 4.740 0.001 0.000 0.191 108 N C 1.795 177.356 175.510 0.085 0.000 1.031 108 N CA 1.885 54.971 53.050 0.059 0.000 0.852 108 N CB -1.172 37.335 38.487 0.032 0.000 1.018 108 N HN 0.839 nan 8.380 nan 0.000 0.423 109 G N 0.527 109.355 108.800 0.046 0.000 2.408 109 G HA2 -0.191 3.770 3.960 0.001 0.000 0.217 109 G HA3 -0.191 3.770 3.960 0.001 0.000 0.217 109 G C 1.506 176.471 174.900 0.109 0.000 1.150 109 G CA 0.534 45.661 45.100 0.046 0.000 0.776 109 G HN 0.455 nan 8.290 nan 0.000 0.542 110 E N -0.371 119.879 120.200 0.083 0.000 2.077 110 E HA -0.090 4.260 4.350 0.001 0.000 0.193 110 E C 2.371 179.051 176.600 0.133 0.000 0.989 110 E CA 0.666 57.117 56.400 0.085 0.000 0.800 110 E CB -0.169 29.556 29.700 0.041 0.000 0.746 110 E HN 0.313 nan 8.360 nan 0.000 0.452 111 L N 0.547 121.855 121.223 0.142 0.000 2.017 111 L HA -0.147 4.194 4.340 0.001 0.000 0.208 111 L C 2.067 179.051 176.870 0.191 0.000 1.073 111 L CA 1.537 56.476 54.840 0.166 0.000 0.745 111 L CB -0.656 41.465 42.059 0.104 0.000 0.894 111 L HN 0.073 nan 8.230 nan 0.000 0.432 112 F N 0.298 120.278 119.950 0.051 0.000 2.069 112 F HA -0.304 4.224 4.527 0.001 0.000 0.298 112 F C 2.530 178.354 175.800 0.040 0.000 1.113 112 F CA 2.192 60.218 58.000 0.042 0.000 1.214 112 F CB -0.343 38.673 39.000 0.026 0.000 0.978 112 F HN 0.224 nan 8.300 nan 0.000 0.474 113 Q N -0.473 119.535 119.800 0.348 0.000 2.084 113 Q HA -0.167 4.173 4.340 0.001 0.000 0.202 113 Q C 2.282 178.322 176.000 0.067 0.000 0.978 113 Q CA 1.933 57.866 55.803 0.215 0.000 0.844 113 Q CB -0.389 28.448 28.738 0.166 0.000 0.898 113 Q HN 0.360 nan 8.270 nan 0.000 0.426 114 V N 0.903 120.854 119.914 0.062 0.000 2.358 114 V HA -0.240 3.880 4.120 0.001 0.000 0.246 114 V C 2.130 178.218 176.094 -0.009 0.000 1.047 114 V CA 1.430 63.734 62.300 0.007 0.000 1.035 114 V CB -0.446 31.376 31.823 -0.001 0.000 0.658 114 V HN 0.336 nan 8.190 nan 0.000 0.452 115 L N -0.196 121.030 121.223 0.005 0.000 2.083 115 L HA -0.185 4.155 4.340 0.001 0.000 0.209 115 L C 2.579 179.377 176.870 -0.121 0.000 1.083 115 L CA 1.571 56.386 54.840 -0.042 0.000 0.752 115 L CB -0.537 41.481 42.059 -0.068 0.000 0.899 115 L HN 0.271 nan 8.230 nan 0.000 0.433 116 K N 0.583 120.866 120.400 -0.195 0.000 2.063 116 K HA -0.171 4.150 4.320 0.001 0.000 0.208 116 K C 2.051 178.604 176.600 -0.079 0.000 1.048 116 K CA 1.695 57.870 56.287 -0.187 0.000 0.928 116 K CB -0.211 32.171 32.500 -0.196 0.000 0.713 116 K HN 0.126 nan 8.250 nan 0.000 0.442 117 M N -0.595 118.975 119.600 -0.050 0.000 2.195 117 M HA -0.192 4.289 4.480 0.001 0.000 0.260 117 M C 2.086 178.363 176.300 -0.037 0.000 1.066 117 M CA 1.734 57.013 55.300 -0.036 0.000 1.089 117 M CB -0.238 32.339 32.600 -0.038 0.000 1.377 117 M HN 0.192 nan 8.290 nan 0.000 0.411 118 M N -1.484 118.091 119.600 -0.042 0.000 2.466 118 M HA -0.033 4.448 4.480 0.001 0.000 0.265 118 M C 1.803 178.085 176.300 -0.029 0.000 1.122 118 M CA 0.688 55.971 55.300 -0.030 0.000 1.157 118 M CB 0.231 32.819 32.600 -0.019 0.000 1.352 118 M HN 0.059 nan 8.290 nan 0.000 0.464 119 V N -0.220 119.667 119.914 -0.045 0.000 3.174 119 V HA 0.196 4.316 4.120 0.001 0.000 0.254 119 V C 1.545 177.615 176.094 -0.039 0.000 1.120 119 V CA 0.998 63.271 62.300 -0.044 0.000 1.114 119 V CB -0.733 31.049 31.823 -0.067 0.000 0.756 119 V HN 0.719 nan 8.190 nan 0.000 0.467 120 G N 1.127 109.902 108.800 -0.042 0.000 2.583 120 G HA2 -0.411 3.550 3.960 0.001 0.000 0.292 120 G HA3 -0.411 3.550 3.960 0.001 0.000 0.292 120 G C 0.494 175.377 174.900 -0.027 0.000 1.203 120 G CA 0.748 45.831 45.100 -0.027 0.000 0.987 120 G HN 0.422 nan 8.290 nan 0.000 0.554 121 N N 1.807 120.498 118.700 -0.015 0.000 2.322 121 N HA 0.135 4.876 4.740 0.001 0.000 0.194 121 N C 1.685 177.189 175.510 -0.010 0.000 1.126 121 N CA 0.510 53.555 53.050 -0.008 0.000 0.845 121 N CB -0.028 38.459 38.487 0.000 0.000 0.976 121 N HN 0.413 nan 8.380 nan 0.000 0.475 122 N N -0.161 118.529 118.700 -0.016 0.000 2.459 122 N HA 0.010 4.750 4.740 0.001 0.000 0.181 122 N C -0.196 175.305 175.510 -0.014 0.000 1.046 122 N CA 0.601 53.644 53.050 -0.013 0.000 0.904 122 N CB 0.592 39.072 38.487 -0.012 0.000 0.964 122 N HN 0.286 nan 8.380 nan 0.000 0.444 123 L N 1.001 122.209 121.223 -0.024 0.000 2.362 123 L HA 0.334 4.675 4.340 0.001 0.000 0.271 123 L C 0.198 177.062 176.870 -0.010 0.000 1.002 123 L CA -0.829 53.999 54.840 -0.021 0.000 0.818 123 L CB 2.296 44.330 42.059 -0.042 0.000 1.298 123 L HN -0.219 nan 8.230 nan 0.000 0.420 124 K N 0.927 121.333 120.400 0.011 0.000 2.276 124 K HA 0.018 4.339 4.320 0.001 0.000 0.259 124 K C 0.112 176.749 176.600 0.062 0.000 1.001 124 K CA -0.579 55.728 56.287 0.034 0.000 0.927 124 K CB 0.759 33.280 32.500 0.036 0.000 0.969 124 K HN 0.461 nan 8.250 nan 0.000 0.490 125 D N 0.882 121.351 120.400 0.115 0.000 2.149 125 D HA -0.136 4.504 4.640 0.001 0.000 0.198 125 D C 1.540 177.981 176.300 0.236 0.000 0.990 125 D CA 1.583 55.729 54.000 0.243 0.000 0.839 125 D CB -0.097 40.845 40.800 0.237 0.000 0.948 125 D HN 0.524 nan 8.370 nan 0.000 0.460 126 T N 0.624 115.256 114.554 0.131 0.000 2.777 126 T HA -0.134 4.217 4.350 0.001 0.000 0.266 126 T C 1.943 176.700 174.700 0.095 0.000 1.040 126 T CA 1.039 63.200 62.100 0.102 0.000 1.141 126 T CB -0.119 68.786 68.868 0.061 0.000 0.868 126 T HN 0.265 nan 8.240 nan 0.000 0.444 127 Q N 0.249 120.092 119.800 0.071 0.000 2.050 127 Q HA -0.055 4.286 4.340 0.001 0.000 0.202 127 Q C 2.343 178.372 176.000 0.049 0.000 0.980 127 Q CA 1.111 56.942 55.803 0.047 0.000 0.840 127 Q CB -0.371 28.382 28.738 0.025 0.000 0.898 127 Q HN 0.297 nan 8.270 nan 0.000 0.424 128 L N 0.946 122.194 121.223 0.040 0.000 2.046 128 L HA -0.220 4.120 4.340 0.001 0.000 0.208 128 L C 2.348 179.288 176.870 0.118 0.000 1.077 128 L CA 1.926 56.752 54.840 -0.024 0.000 0.747 128 L CB -0.543 41.344 42.059 -0.287 0.000 0.896 128 L HN 0.150 nan 8.230 nan 0.000 0.432 129 Q N -0.544 119.436 119.800 0.300 0.000 2.084 129 Q HA -0.227 4.113 4.340 0.001 0.000 0.202 129 Q C 2.236 178.328 176.000 0.152 0.000 0.978 129 Q CA 1.916 57.907 55.803 0.314 0.000 0.844 129 Q CB -0.207 28.674 28.738 0.238 0.000 0.898 129 Q HN 0.662 nan 8.270 nan 0.000 0.426 130 Q N -0.280 119.582 119.800 0.103 0.000 2.084 130 Q HA -0.103 4.237 4.340 0.001 0.000 0.202 130 Q C 2.145 178.178 176.000 0.054 0.000 0.978 130 Q CA 1.708 57.550 55.803 0.064 0.000 0.844 130 Q CB -0.301 28.466 28.738 0.048 0.000 0.898 130 Q HN 0.718 nan 8.270 nan 0.000 0.426 131 I N -3.032 117.568 120.570 0.051 0.000 2.546 131 I HA -0.111 4.059 4.170 0.001 0.000 0.255 131 I C 1.980 178.123 176.117 0.043 0.000 1.163 131 I CA 0.557 61.879 61.300 0.036 0.000 1.457 131 I CB -0.280 37.732 38.000 0.021 0.000 1.092 131 I HN -0.099 nan 8.210 nan 0.000 0.434 132 V N 2.204 122.160 119.914 0.070 0.000 2.307 132 V HA -0.228 3.893 4.120 0.001 0.000 0.245 132 V C 2.308 178.443 176.094 0.069 0.000 1.045 132 V CA 2.305 64.655 62.300 0.084 0.000 1.024 132 V CB -0.775 31.144 31.823 0.160 0.000 0.651 132 V HN 0.410 nan 8.190 nan 0.000 0.449 133 D N 0.093 120.535 120.400 0.070 0.000 2.116 133 D HA -0.185 4.456 4.640 0.001 0.000 0.193 133 D C 2.242 178.562 176.300 0.034 0.000 0.998 133 D CA 1.395 55.424 54.000 0.048 0.000 0.836 133 D CB -0.218 40.608 40.800 0.043 0.000 0.951 133 D HN 0.406 nan 8.370 nan 0.000 0.449 134 K N -0.159 120.260 120.400 0.031 0.000 2.155 134 K HA -0.025 4.296 4.320 0.001 0.000 0.203 134 K C 2.117 178.727 176.600 0.017 0.000 1.052 134 K CA 0.897 57.197 56.287 0.021 0.000 0.948 134 K CB -0.035 32.476 32.500 0.018 0.000 0.728 134 K HN 0.062 nan 8.250 nan 0.000 0.448 135 T N 1.757 116.323 114.554 0.020 0.000 2.746 135 T HA -0.075 4.276 4.350 0.001 0.000 0.267 135 T C 1.865 176.575 174.700 0.018 0.000 1.039 135 T CA 1.019 63.127 62.100 0.013 0.000 1.142 135 T CB -0.099 68.775 68.868 0.010 0.000 0.866 135 T HN 0.138 nan 8.240 nan 0.000 0.444 136 I N 0.474 121.061 120.570 0.028 0.000 2.252 136 I HA -0.087 4.083 4.170 0.001 0.000 0.245 136 I C 2.179 178.312 176.117 0.027 0.000 1.102 136 I CA 1.123 62.443 61.300 0.033 0.000 1.385 136 I CB -0.377 37.646 38.000 0.040 0.000 1.064 136 I HN 0.214 nan 8.210 nan 0.000 0.414 137 I N 0.836 121.419 120.570 0.021 0.000 2.208 137 I HA -0.346 3.825 4.170 0.001 0.000 0.245 137 I C 2.478 178.603 176.117 0.012 0.000 1.097 137 I CA 1.576 62.885 61.300 0.016 0.000 1.363 137 I CB -0.635 37.372 38.000 0.013 0.000 1.051 137 I HN 0.408 nan 8.210 nan 0.000 0.413 138 N N 1.247 119.953 118.700 0.009 0.000 2.142 138 N HA -0.156 4.585 4.740 0.001 0.000 0.186 138 N C 1.816 177.327 175.510 0.002 0.000 1.023 138 N CA 1.610 54.661 53.050 0.002 0.000 0.852 138 N CB 0.141 38.626 38.487 -0.003 0.000 0.998 138 N HN 0.345 nan 8.380 nan 0.000 0.424 139 A N -0.199 122.626 122.820 0.010 0.000 2.095 139 A HA 0.009 4.329 4.320 0.001 0.000 0.212 139 A C 0.723 178.326 177.584 0.031 0.000 1.162 139 A CA 0.181 52.227 52.037 0.015 0.000 0.753 139 A CB -0.053 18.961 19.000 0.023 0.000 0.840 139 A HN 0.302 nan 8.150 nan 0.000 0.468 140 D N 0.394 120.815 120.400 0.036 0.000 2.545 140 D HA 0.155 4.795 4.640 0.001 0.000 0.227 140 D C 0.812 177.132 176.300 0.033 0.000 1.150 140 D CA 0.018 54.046 54.000 0.045 0.000 1.046 140 D CB 0.258 41.083 40.800 0.042 0.000 1.098 140 D HN -0.085 nan 8.370 nan 0.000 0.502 141 K N 1.295 121.714 120.400 0.032 0.000 2.504 141 K HA -0.045 4.276 4.320 0.001 0.000 0.195 141 K C 0.759 177.373 176.600 0.022 0.000 1.036 141 K CA 0.507 56.806 56.287 0.020 0.000 0.984 141 K CB 0.102 32.609 32.500 0.012 0.000 0.788 141 K HN 0.528 nan 8.250 nan 0.000 0.488 142 D N -1.698 118.721 120.400 0.032 0.000 2.433 142 D HA 0.088 4.728 4.640 0.001 0.000 0.211 142 D C 0.905 177.216 176.300 0.019 0.000 1.114 142 D CA 0.361 54.378 54.000 0.028 0.000 0.837 142 D CB -0.040 40.785 40.800 0.042 0.000 0.984 142 D HN 0.054 nan 8.370 nan 0.000 0.505 143 G N 2.192 111.003 108.800 0.018 0.000 2.225 143 G HA2 -0.307 3.654 3.960 0.001 0.000 0.267 143 G HA3 -0.307 3.654 3.960 0.001 0.000 0.267 143 G C 0.446 175.346 174.900 0.001 0.000 1.024 143 G CA 0.599 45.705 45.100 0.010 0.000 0.784 143 G HN 0.561 nan 8.290 nan 0.000 0.507 144 D N -0.771 119.628 120.400 -0.001 0.000 2.328 144 D HA 0.344 4.984 4.640 0.001 0.000 0.221 144 D C 1.795 178.074 176.300 -0.036 0.000 1.072 144 D CA 0.464 54.446 54.000 -0.030 0.000 0.850 144 D CB -0.518 40.246 40.800 -0.060 0.000 0.922 144 D HN 1.495 nan 8.370 nan 0.000 0.516 145 G N 0.424 109.218 108.800 -0.010 0.000 2.179 145 G HA2 -0.311 3.650 3.960 0.001 0.000 0.260 145 G HA3 -0.311 3.650 3.960 0.001 0.000 0.260 145 G C 0.290 175.195 174.900 0.009 0.000 0.977 145 G CA 0.298 45.396 45.100 -0.005 0.000 0.641 145 G HN 0.577 nan 8.290 nan 0.000 0.533 146 R N -0.865 119.647 120.500 0.021 0.000 2.888 146 R HA 0.778 5.118 4.340 0.001 0.000 0.264 146 R C -0.893 175.506 176.300 0.165 0.000 1.045 146 R CA -1.205 54.940 56.100 0.075 0.000 0.962 146 R CB 1.256 31.578 30.300 0.035 0.000 1.210 146 R HN 0.053 nan 8.270 nan 0.000 0.479 147 I N 1.891 122.605 120.570 0.240 0.000 2.354 147 I HA 0.193 4.364 4.170 0.001 0.000 0.286 147 I C 0.577 176.958 176.117 0.440 0.000 1.007 147 I CA -0.477 60.992 61.300 0.282 0.000 1.167 147 I CB 1.049 39.187 38.000 0.228 0.000 1.320 147 I HN 0.746 nan 8.210 nan 0.000 0.458 148 S N 5.103 121.030 115.700 0.378 0.000 2.669 148 S HA 0.316 4.787 4.470 0.001 0.000 0.270 148 S C 1.024 175.717 174.600 0.156 0.000 1.225 148 S CA -0.349 58.003 58.200 0.253 0.000 0.991 148 S CB 1.123 64.422 63.200 0.166 0.000 0.987 148 S HN 0.460 nan 8.310 nan 0.000 0.552 149 F N 1.237 120.920 119.950 -0.444 0.000 2.161 149 F HA -0.043 4.485 4.527 0.001 0.000 0.300 149 F C 2.356 178.055 175.800 -0.169 0.000 1.089 149 F CA 1.936 59.506 58.000 -0.718 0.000 1.282 149 F CB -0.530 37.910 39.000 -0.935 0.000 1.010 149 F HN 0.735 nan 8.300 nan 0.000 0.485 150 E N 0.315 120.402 120.200 -0.188 0.000 2.051 150 E HA -0.224 4.126 4.350 0.001 0.000 0.192 150 E C 2.155 178.670 176.600 -0.142 0.000 0.991 150 E CA 1.620 57.894 56.400 -0.209 0.000 0.799 150 E CB -0.337 29.313 29.700 -0.082 0.000 0.748 150 E HN 0.603 nan 8.360 nan 0.000 0.449 151 E N -0.000 120.189 120.200 -0.019 0.000 2.077 151 E HA -0.182 4.168 4.350 0.001 0.000 0.193 151 E C 1.889 178.515 176.600 0.043 0.000 0.989 151 E CA 0.877 57.295 56.400 0.031 0.000 0.800 151 E CB -0.243 29.517 29.700 0.100 0.000 0.746 151 E HN 0.161 nan 8.360 nan 0.000 0.452 152 F N 1.002 120.918 119.950 -0.056 0.000 2.075 152 F HA -0.250 4.278 4.527 0.002 0.000 0.297 152 F C 2.188 177.906 175.800 -0.137 0.000 1.113 152 F CA 1.306 59.293 58.000 -0.021 0.000 1.218 152 F CB -0.465 38.663 39.000 0.212 0.000 0.984 152 F HN 0.020 nan 8.300 nan 0.000 0.472 153 C N 0.769 119.889 119.300 -0.300 0.000 2.425 153 C HA -0.105 4.356 4.460 0.001 0.000 0.277 153 C C 3.168 177.976 174.990 -0.304 0.000 1.280 153 C CA 1.076 59.845 59.018 -0.416 0.000 1.744 153 C CB -1.925 25.496 27.740 -0.532 0.000 1.989 153 C HN 0.662 nan 8.230 nan 0.000 0.491 154 A N 0.239 122.924 122.820 -0.224 0.000 1.933 154 A HA -0.103 4.218 4.320 0.001 0.000 0.218 154 A C 2.226 179.714 177.584 -0.160 0.000 1.175 154 A CA 2.201 54.144 52.037 -0.158 0.000 0.628 154 A CB -0.548 18.388 19.000 -0.107 0.000 0.814 154 A HN 0.408 nan 8.150 nan 0.000 0.444 155 V N -0.318 119.477 119.914 -0.198 0.000 2.488 155 V HA -0.140 3.980 4.120 0.001 0.000 0.246 155 V C 2.370 178.329 176.094 -0.226 0.000 1.046 155 V CA 1.874 64.062 62.300 -0.187 0.000 1.053 155 V CB -0.185 31.529 31.823 -0.182 0.000 0.679 155 V HN 0.625 nan 8.190 nan 0.000 0.458 156 V N -2.292 117.414 119.914 -0.348 0.000 3.645 156 V HA 0.439 4.559 4.120 0.001 0.000 0.275 156 V C 2.175 178.149 176.094 -0.200 0.000 1.356 156 V CA 0.977 63.088 62.300 -0.314 0.000 1.051 156 V CB -0.400 31.107 31.823 -0.526 0.000 0.828 156 V HN 0.319 nan 8.190 nan 0.000 0.441 157 G N 1.808 110.488 108.800 -0.200 0.000 2.503 157 G HA2 -0.218 3.743 3.960 0.001 0.000 0.221 157 G HA3 -0.218 3.743 3.960 0.001 0.000 0.221 157 G C 1.466 176.328 174.900 -0.063 0.000 1.131 157 G CA 1.178 46.199 45.100 -0.132 0.000 0.756 157 G HN 0.804 nan 8.290 nan 0.000 0.572 158 G N 0.161 108.925 108.800 -0.060 0.000 2.484 158 G HA2 0.012 3.973 3.960 0.001 0.000 0.218 158 G HA3 0.012 3.973 3.960 0.001 0.000 0.218 158 G C 1.573 176.474 174.900 0.001 0.000 1.130 158 G CA 0.439 45.523 45.100 -0.025 0.000 0.784 158 G HN 0.320 nan 8.290 nan 0.000 0.543 159 L N 0.760 121.982 121.223 -0.002 0.000 2.131 159 L HA 0.041 4.381 4.340 0.001 0.000 0.210 159 L C 0.816 177.718 176.870 0.054 0.000 1.092 159 L CA 0.871 55.722 54.840 0.020 0.000 0.759 159 L CB -0.770 41.297 42.059 0.014 0.000 0.903 159 L HN 0.252 nan 8.230 nan 0.000 0.435 160 D N -1.276 119.195 120.400 0.118 0.000 2.708 160 D HA -0.229 4.411 4.640 0.001 0.000 0.236 160 D C 1.165 177.495 176.300 0.049 0.000 1.146 160 D CA 1.062 55.163 54.000 0.168 0.000 0.662 160 D CB -1.385 39.449 40.800 0.057 0.000 1.059 160 D HN 0.454 nan 8.370 nan 0.000 0.428 161 I N -2.523 118.128 120.570 0.135 0.000 2.928 161 I HA -0.093 4.077 4.170 0.001 0.000 0.266 161 I C 2.314 178.479 176.117 0.079 0.000 1.234 161 I CA 0.862 62.215 61.300 0.089 0.000 1.483 161 I CB -0.627 37.451 38.000 0.129 0.000 1.097 161 I HN 0.294 nan 8.210 nan 0.000 0.455 162 H N 1.356 120.460 119.070 0.056 0.000 2.489 162 H HA -0.047 4.510 4.556 0.001 0.000 0.293 162 H C 1.513 176.857 175.328 0.027 0.000 1.066 162 H CA 1.368 57.440 56.048 0.041 0.000 1.305 162 H CB -0.366 29.418 29.762 0.037 0.000 1.386 162 H HN 0.292 nan 8.280 nan 0.000 0.551 163 K N 0.696 120.736 120.400 -0.599 0.000 2.148 163 K HA -0.044 4.277 4.320 0.001 0.000 0.204 163 K C 2.067 178.588 176.600 -0.132 0.000 1.050 163 K CA 0.827 56.888 56.287 -0.378 0.000 0.942 163 K CB 0.246 32.538 32.500 -0.346 0.000 0.724 163 K HN 0.060 nan 8.250 nan 0.000 0.446 164 K N -0.367 119.992 120.400 -0.070 0.000 2.361 164 K HA 0.139 4.459 4.320 0.001 0.000 0.196 164 K C 0.443 177.077 176.600 0.057 0.000 1.039 164 K CA 0.527 56.816 56.287 0.003 0.000 1.001 164 K CB 0.323 32.836 32.500 0.022 0.000 0.795 164 K HN 0.209 nan 8.250 nan 0.000 0.495 165 M N 1.894 121.536 119.600 0.070 0.000 3.654 165 M HA 0.115 4.596 4.480 0.001 0.000 0.212 165 M C -0.810 175.587 176.300 0.161 0.000 1.354 165 M CA -0.120 55.267 55.300 0.145 0.000 1.564 165 M CB 0.206 32.840 32.600 0.056 0.000 1.056 165 M HN -0.366 nan 8.290 nan 0.000 0.608 166 V N 1.216 121.225 119.914 0.158 0.000 2.638 166 V HA 0.654 4.774 4.120 0.001 0.000 0.306 166 V C -0.392 175.774 176.094 0.121 0.000 1.052 166 V CA -0.954 61.423 62.300 0.127 0.000 0.885 166 V CB 2.351 34.207 31.823 0.054 0.000 0.999 166 V HN 0.347 nan 8.190 nan 0.000 0.424 167 V N 0.119 120.102 119.914 0.116 0.000 2.709 167 V HA 0.661 4.781 4.120 0.001 0.000 0.308 167 V C -0.868 175.247 176.094 0.033 0.000 1.062 167 V CA -0.760 61.566 62.300 0.043 0.000 0.901 167 V CB 2.283 34.092 31.823 -0.023 0.000 1.003 167 V HN 0.770 nan 8.190 nan 0.000 0.425 168 D N 4.418 124.830 120.400 0.020 0.000 2.352 168 D HA 0.364 5.004 4.640 0.001 0.000 0.245 168 D C 0.693 177.003 176.300 0.015 0.000 1.224 168 D CA 0.104 54.115 54.000 0.018 0.000 0.879 168 D CB 1.956 42.766 40.800 0.017 0.000 1.057 168 D HN 0.784 nan 8.370 nan 0.000 0.491 169 V N 0.000 119.922 119.914 0.014 0.000 2.409 169 V HA 0.000 4.121 4.120 0.001 0.000 0.244 169 V CA 0.000 62.309 62.300 0.015 0.000 1.235 169 V CB 0.000 31.824 31.823 0.002 0.000 1.184 169 V HN 0.000 nan 8.190 nan 0.000 0.556