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 1krv_1_B DATA FIRST_RESID 2 DATA SEQUENCE NMPMTERIRA GKLFTDMCEG LPEKRLRGKT LMYEFNHSHP SEVEKRESLI DATA SEQUENCE KEMFATVGEN AWVEPPVYFS YGSNIHIGRN FYANFNLTIV DDYTVTIGDN DATA SEQUENCE VLIAPNVTLS VTGHPVHHEL RKNGEMYSFP ITIGNNVWIG SHVVINPGVT DATA SEQUENCE IGDNSVIGAG SIVTKDIPPN VVAAGVPCRV IREINDRDKH YYFKDYKVES DATA SEQUENCE S 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.508 175.510 -0.003 0.000 1.280 2 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 2 N CB 0.000 38.489 38.487 0.003 0.000 1.341 3 M N 2.297 121.895 119.600 -0.003 0.000 2.272 3 M HA 0.451 4.921 4.480 -0.016 0.000 0.240 3 M C -2.910 173.383 176.300 -0.010 0.000 0.991 3 M CA -0.863 54.431 55.300 -0.010 0.000 1.008 3 M CB 2.415 35.010 32.600 -0.009 0.000 2.221 3 M HN 0.060 nan 8.290 nan 0.000 0.469 4 P HA 0.079 nan 4.420 nan 0.000 0.267 4 P C 0.693 177.974 177.300 -0.033 0.000 1.200 4 P CA -0.259 62.829 63.100 -0.019 0.000 0.772 4 P CB 0.641 32.326 31.700 -0.025 0.000 0.855 5 M N 2.548 122.140 119.600 -0.013 0.000 2.108 5 M HA -0.168 4.302 4.480 -0.016 0.000 0.257 5 M C 2.029 178.243 176.300 -0.144 0.000 1.071 5 M CA 2.668 57.961 55.300 -0.013 0.000 1.093 5 M CB -2.006 30.624 32.600 0.050 0.000 1.345 5 M HN 0.599 nan 8.290 nan 0.000 0.403 6 T N -2.443 112.021 114.554 -0.150 0.000 3.007 6 T HA -0.088 4.252 4.350 -0.016 0.000 0.270 6 T C 1.427 175.972 174.700 -0.258 0.000 1.107 6 T CA 1.403 63.361 62.100 -0.236 0.000 1.118 6 T CB -0.358 68.418 68.868 -0.154 0.000 0.889 6 T HN 0.564 nan 8.240 nan 0.000 0.506 7 E N 0.922 121.012 120.200 -0.182 0.000 2.250 7 E HA 0.023 4.363 4.350 -0.016 0.000 0.192 7 E C 2.573 179.062 176.600 -0.186 0.000 0.986 7 E CA 0.178 56.481 56.400 -0.161 0.000 0.849 7 E CB 0.018 29.662 29.700 -0.093 0.000 0.797 7 E HN 0.596 nan 8.360 nan 0.000 0.482 8 R N 1.063 121.458 120.500 -0.175 0.000 2.092 8 R HA -0.025 4.305 4.340 -0.016 0.000 0.231 8 R C 2.379 178.510 176.300 -0.282 0.000 1.119 8 R CA 0.810 56.828 56.100 -0.137 0.000 0.970 8 R CB -0.717 29.574 30.300 -0.014 0.000 0.864 8 R HN 0.179 nan 8.270 nan 0.000 0.440 9 I N 1.519 121.759 120.570 -0.551 0.000 2.118 9 I HA -0.283 3.877 4.170 -0.016 0.000 0.241 9 I C 2.607 178.211 176.117 -0.855 0.000 1.070 9 I CA 1.616 62.380 61.300 -0.893 0.000 1.327 9 I CB -0.354 36.944 38.000 -1.170 0.000 1.034 9 I HN 0.138 nan 8.210 nan 0.000 0.405 10 R N 0.796 120.873 120.500 -0.705 0.000 2.189 10 R HA -0.010 4.320 4.340 -0.016 0.000 0.223 10 R C 2.050 178.200 176.300 -0.250 0.000 1.092 10 R CA 1.190 56.974 56.100 -0.528 0.000 0.989 10 R CB -0.309 29.837 30.300 -0.257 0.000 0.876 10 R HN 0.357 nan 8.270 nan 0.000 0.457 11 A N 0.523 123.210 122.820 -0.221 0.000 2.251 11 A HA 0.244 4.554 4.320 -0.016 0.000 0.209 11 A C 1.317 178.843 177.584 -0.096 0.000 1.187 11 A CA 0.567 52.542 52.037 -0.105 0.000 0.823 11 A CB 0.014 18.971 19.000 -0.072 0.000 0.846 11 A HN 0.397 nan 8.150 nan 0.000 0.486 12 G N 0.023 108.680 108.800 -0.238 0.000 2.221 12 G HA2 -0.242 3.708 3.960 -0.016 0.000 0.265 12 G HA3 -0.242 3.708 3.960 -0.016 0.000 0.265 12 G C 0.036 174.891 174.900 -0.075 0.000 1.041 12 G CA 0.611 45.501 45.100 -0.351 0.000 0.807 12 G HN 0.551 nan 8.290 nan 0.000 0.502 13 K N -0.620 119.773 120.400 -0.012 0.000 2.185 13 K HA 0.643 4.954 4.320 -0.016 0.000 0.240 13 K C 0.877 177.603 176.600 0.210 0.000 0.983 13 K CA -1.010 55.329 56.287 0.086 0.000 0.873 13 K CB 1.517 34.048 32.500 0.053 0.000 1.118 13 K HN 0.157 nan 8.250 nan 0.000 0.441 14 L N 2.040 123.375 121.223 0.187 0.000 2.456 14 L HA 0.206 4.537 4.340 -0.016 0.000 0.272 14 L C 0.023 177.028 176.870 0.224 0.000 1.189 14 L CA 0.116 55.065 54.840 0.181 0.000 0.846 14 L CB -0.385 41.740 42.059 0.111 0.000 1.111 14 L HN 0.572 nan 8.230 nan 0.000 0.475 15 F N -0.275 119.690 119.950 0.025 0.000 2.779 15 F HA 0.800 5.317 4.527 -0.017 0.000 0.316 15 F C -0.505 175.307 175.800 0.021 0.000 1.164 15 F CA -0.908 57.094 58.000 0.003 0.000 0.924 15 F CB 1.508 40.486 39.000 -0.037 0.000 1.348 15 F HN 0.426 nan 8.300 nan 0.000 0.467 16 T N -2.024 112.614 114.554 0.140 0.000 2.887 16 T HA 0.594 4.935 4.350 -0.016 0.000 0.292 16 T C -1.249 173.611 174.700 0.267 0.000 1.087 16 T CA -0.291 61.836 62.100 0.044 0.000 1.009 16 T CB 1.919 70.813 68.868 0.042 0.000 1.203 16 T HN 0.841 nan 8.240 nan 0.000 0.518 17 D N 0.161 120.679 120.400 0.196 0.000 2.819 17 D HA 0.184 4.814 4.640 -0.016 0.000 0.326 17 D C 0.216 176.606 176.300 0.149 0.000 1.408 17 D CA -0.537 53.608 54.000 0.241 0.000 0.811 17 D CB 0.078 41.088 40.800 0.351 0.000 1.148 17 D HN 0.315 nan 8.370 nan 0.000 0.457 18 M N 1.238 120.899 119.600 0.101 0.000 3.007 18 M HA 0.300 4.770 4.480 -0.016 0.000 0.288 18 M C -0.256 176.080 176.300 0.060 0.000 1.246 18 M CA -0.370 54.971 55.300 0.068 0.000 1.040 18 M CB -0.760 31.867 32.600 0.046 0.000 1.254 18 M HN 0.441 nan 8.290 nan 0.000 0.517 19 C N -2.965 116.378 119.300 0.073 0.000 3.249 19 C HA 0.474 4.924 4.460 -0.016 0.000 0.350 19 C C 0.260 175.284 174.990 0.056 0.000 1.431 19 C CA -0.956 58.095 59.018 0.055 0.000 1.209 19 C CB 1.453 29.221 27.740 0.047 0.000 1.546 19 C HN 0.751 nan 8.230 nan 0.000 0.450 20 E N 0.003 120.226 120.200 0.039 0.000 2.791 20 E HA -0.170 4.170 4.350 -0.016 0.000 0.271 20 E C 1.159 177.782 176.600 0.040 0.000 1.044 20 E CA 1.297 57.715 56.400 0.030 0.000 0.814 20 E CB -2.021 27.691 29.700 0.020 0.000 1.400 20 E HN 2.571 nan 8.360 nan 0.000 0.423 21 G N -0.258 108.571 108.800 0.048 0.000 2.205 21 G HA2 -0.404 3.546 3.960 -0.016 0.000 0.261 21 G HA3 -0.404 3.546 3.960 -0.016 0.000 0.261 21 G C 0.906 175.862 174.900 0.093 0.000 0.980 21 G CA 0.486 45.620 45.100 0.057 0.000 0.632 21 G HN 0.292 nan 8.290 nan 0.000 0.533 22 L N 0.577 121.871 121.223 0.118 0.000 2.043 22 L HA -0.097 4.233 4.340 -0.016 0.000 0.212 22 L C 0.490 177.462 176.870 0.170 0.000 1.075 22 L CA 2.438 57.408 54.840 0.217 0.000 0.752 22 L CB -1.356 40.842 42.059 0.231 0.000 0.891 22 L HN 0.261 nan 8.230 nan 0.000 0.432 23 P HA -0.159 nan 4.420 nan 0.000 0.215 23 P C 1.283 178.593 177.300 0.017 0.000 1.157 23 P CA 1.234 64.353 63.100 0.032 0.000 0.868 23 P CB 0.102 31.820 31.700 0.029 0.000 0.788 24 E N -0.137 120.086 120.200 0.038 0.000 2.058 24 E HA -0.177 4.163 4.350 -0.016 0.000 0.194 24 E C 1.995 178.622 176.600 0.045 0.000 0.997 24 E CA 1.249 57.668 56.400 0.033 0.000 0.801 24 E CB -0.533 29.189 29.700 0.038 0.000 0.746 24 E HN 0.168 nan 8.360 nan 0.000 0.450 25 K N 0.378 120.833 120.400 0.091 0.000 2.044 25 K HA -0.156 4.155 4.320 -0.016 0.000 0.210 25 K C 2.132 178.780 176.600 0.081 0.000 1.049 25 K CA 1.310 57.682 56.287 0.142 0.000 0.927 25 K CB -0.203 32.474 32.500 0.295 0.000 0.713 25 K HN 0.125 nan 8.250 nan 0.000 0.443 26 R N 0.589 121.049 120.500 -0.066 0.000 2.096 26 R HA -0.129 4.201 4.340 -0.016 0.000 0.235 26 R C 2.425 178.678 176.300 -0.078 0.000 1.127 26 R CA 0.896 56.858 56.100 -0.229 0.000 0.968 26 R CB -0.504 29.566 30.300 -0.384 0.000 0.861 26 R HN 0.113 nan 8.270 nan 0.000 0.440 27 L N 1.503 122.702 121.223 -0.041 0.000 2.046 27 L HA -0.160 4.171 4.340 -0.016 0.000 0.208 27 L C 2.352 179.224 176.870 0.003 0.000 1.077 27 L CA 1.661 56.486 54.840 -0.024 0.000 0.747 27 L CB -0.164 41.884 42.059 -0.019 0.000 0.896 27 L HN 0.014 nan 8.230 nan 0.000 0.432 28 R N -0.303 120.214 120.500 0.028 0.000 2.062 28 R HA -0.010 4.320 4.340 -0.016 0.000 0.231 28 R C 2.249 178.594 176.300 0.075 0.000 1.136 28 R CA 1.306 57.433 56.100 0.045 0.000 0.948 28 R CB -1.785 28.547 30.300 0.053 0.000 0.845 28 R HN 0.491 nan 8.270 nan 0.000 0.430 29 G N 1.912 110.779 108.800 0.112 0.000 2.459 29 G HA2 -0.308 3.642 3.960 -0.016 0.000 0.217 29 G HA3 -0.308 3.642 3.960 -0.016 0.000 0.217 29 G C 1.523 176.530 174.900 0.179 0.000 1.183 29 G CA 0.874 46.109 45.100 0.225 0.000 0.776 29 G HN 0.230 nan 8.290 nan 0.000 0.552 30 K N 0.127 120.559 120.400 0.053 0.000 2.360 30 K HA 0.014 4.325 4.320 -0.016 0.000 0.201 30 K C 2.630 179.245 176.600 0.024 0.000 1.046 30 K CA 1.280 57.550 56.287 -0.029 0.000 0.945 30 K CB -0.277 32.194 32.500 -0.050 0.000 0.750 30 K HN 0.336 nan 8.250 nan 0.000 0.464 31 T N 0.281 114.862 114.554 0.046 0.000 2.894 31 T HA 0.035 4.375 4.350 -0.016 0.000 0.258 31 T C 1.636 176.418 174.700 0.136 0.000 1.043 31 T CA 0.728 62.868 62.100 0.066 0.000 1.141 31 T CB -0.043 68.843 68.868 0.030 0.000 0.873 31 T HN 0.073 nan 8.240 nan 0.000 0.449 32 L N 0.889 122.180 121.223 0.114 0.000 2.093 32 L HA 0.022 4.352 4.340 -0.016 0.000 0.208 32 L C 2.682 179.634 176.870 0.136 0.000 1.085 32 L CA 1.092 56.001 54.840 0.116 0.000 0.755 32 L CB -0.551 41.554 42.059 0.077 0.000 0.904 32 L HN 0.297 nan 8.230 nan 0.000 0.435 33 M N -0.818 118.841 119.600 0.098 0.000 2.117 33 M HA -0.301 4.169 4.480 -0.016 0.000 0.262 33 M C 2.459 178.820 176.300 0.102 0.000 1.065 33 M CA 1.998 57.292 55.300 -0.010 0.000 1.114 33 M CB -0.349 32.000 32.600 -0.419 0.000 1.361 33 M HN 0.233 nan 8.290 nan 0.000 0.408 34 Y N 0.961 121.280 120.300 0.032 0.000 2.181 34 Y HA -0.234 4.307 4.550 -0.016 0.000 0.288 34 Y C 1.973 177.978 175.900 0.175 0.000 1.146 34 Y CA 2.381 60.550 58.100 0.115 0.000 1.164 34 Y CB -0.322 38.165 38.460 0.045 0.000 0.982 34 Y HN 0.375 nan 8.280 nan 0.000 0.515 35 E N -0.539 119.768 120.200 0.178 0.000 2.110 35 E HA -0.186 4.155 4.350 -0.016 0.000 0.193 35 E C 1.846 178.462 176.600 0.026 0.000 0.988 35 E CA 1.361 57.807 56.400 0.077 0.000 0.804 35 E CB -0.401 29.389 29.700 0.150 0.000 0.745 35 E HN 0.549 nan 8.360 nan 0.000 0.458 36 F N 1.368 121.272 119.950 -0.077 0.000 2.084 36 F HA -0.109 4.408 4.527 -0.017 0.000 0.296 36 F C 1.697 177.392 175.800 -0.174 0.000 1.111 36 F CA 1.643 59.571 58.000 -0.120 0.000 1.224 36 F CB -0.224 38.699 39.000 -0.128 0.000 0.991 36 F HN -0.019 nan 8.300 nan 0.000 0.471 37 N N -1.434 117.207 118.700 -0.098 0.000 2.223 37 N HA -0.196 4.534 4.740 -0.016 0.000 0.185 37 N C 0.905 176.133 175.510 -0.470 0.000 1.016 37 N CA 1.102 53.973 53.050 -0.298 0.000 0.863 37 N CB -0.258 38.075 38.487 -0.258 0.000 0.983 37 N HN 0.375 nan 8.380 nan 0.000 0.429 38 H N -0.309 118.539 119.070 -0.371 0.000 2.539 38 H HA 0.126 4.672 4.556 -0.016 0.000 0.269 38 H C 0.366 175.548 175.328 -0.245 0.000 0.980 38 H CA -0.166 55.676 56.048 -0.343 0.000 1.152 38 H CB 0.215 29.661 29.762 -0.527 0.000 1.407 38 H HN 0.083 nan 8.280 nan 0.000 0.564 39 S N 0.552 116.130 115.700 -0.203 0.000 2.549 39 S HA -0.065 4.395 4.470 -0.016 0.000 0.283 39 S C 0.216 174.732 174.600 -0.140 0.000 1.320 39 S CA -0.777 57.327 58.200 -0.161 0.000 1.058 39 S CB 0.644 63.693 63.200 -0.251 0.000 0.882 39 S HN 0.404 nan 8.310 nan 0.000 0.498 40 H N 3.955 122.956 119.070 -0.115 0.000 2.815 40 H HA 0.138 4.684 4.556 -0.016 0.000 0.350 40 H C -1.675 173.605 175.328 -0.081 0.000 1.080 40 H CA -1.201 54.798 56.048 -0.080 0.000 1.433 40 H CB 0.926 30.662 29.762 -0.043 0.000 1.432 40 H HN 0.454 nan 8.280 nan 0.000 0.592 41 P HA -0.200 nan 4.420 nan 0.000 0.217 41 P C 1.420 178.798 177.300 0.130 0.000 1.151 41 P CA 2.271 65.357 63.100 -0.023 0.000 0.849 41 P CB 0.155 31.806 31.700 -0.080 0.000 0.787 42 S N -0.774 115.094 115.700 0.280 0.000 2.406 42 S HA -0.108 4.352 4.470 -0.016 0.000 0.228 42 S C 1.234 175.900 174.600 0.111 0.000 1.020 42 S CA 0.557 58.861 58.200 0.174 0.000 0.965 42 S CB -1.119 62.163 63.200 0.137 0.000 0.798 42 S HN 0.206 nan 8.310 nan 0.000 0.488 43 E N 1.639 121.900 120.200 0.101 0.000 3.259 43 E HA 0.081 4.421 4.350 -0.016 0.000 0.307 43 E C 0.681 177.317 176.600 0.059 0.000 1.375 43 E CA -0.246 56.186 56.400 0.053 0.000 1.472 43 E CB -0.475 29.242 29.700 0.029 0.000 1.174 43 E HN 0.314 nan 8.360 nan 0.000 0.473 44 V N 1.246 121.219 119.914 0.097 0.000 2.427 44 V HA -0.275 3.835 4.120 -0.016 0.000 0.248 44 V C 1.675 177.854 176.094 0.142 0.000 1.051 44 V CA 1.812 64.205 62.300 0.155 0.000 1.048 44 V CB -0.262 31.658 31.823 0.162 0.000 0.666 44 V HN 0.420 nan 8.190 nan 0.000 0.456 45 E N 0.580 120.838 120.200 0.097 0.000 2.046 45 E HA -0.162 4.178 4.350 -0.016 0.000 0.190 45 E C 2.144 178.793 176.600 0.081 0.000 0.982 45 E CA 1.018 57.469 56.400 0.086 0.000 0.800 45 E CB -0.430 29.306 29.700 0.060 0.000 0.756 45 E HN 0.524 nan 8.360 nan 0.000 0.449 46 K N 1.096 121.535 120.400 0.065 0.000 2.044 46 K HA -0.187 4.123 4.320 -0.016 0.000 0.210 46 K C 2.235 178.889 176.600 0.089 0.000 1.049 46 K CA 1.428 57.751 56.287 0.060 0.000 0.927 46 K CB -0.044 32.479 32.500 0.038 0.000 0.713 46 K HN -0.022 nan 8.250 nan 0.000 0.443 47 R N 0.497 121.048 120.500 0.086 0.000 2.081 47 R HA -0.129 4.201 4.340 -0.016 0.000 0.235 47 R C 2.275 178.708 176.300 0.221 0.000 1.131 47 R CA 1.863 58.056 56.100 0.155 0.000 0.960 47 R CB -0.098 30.196 30.300 -0.009 0.000 0.856 47 R HN 0.338 nan 8.270 nan 0.000 0.436 48 E N -0.302 119.996 120.200 0.164 0.000 2.153 48 E HA -0.157 4.183 4.350 -0.016 0.000 0.194 48 E C 1.918 178.572 176.600 0.089 0.000 0.988 48 E CA 1.670 58.160 56.400 0.149 0.000 0.811 48 E CB 0.158 29.953 29.700 0.159 0.000 0.746 48 E HN 0.357 nan 8.360 nan 0.000 0.466 49 S N -0.014 115.730 115.700 0.074 0.000 2.425 49 S HA -0.005 4.456 4.470 -0.016 0.000 0.225 49 S C 2.006 176.610 174.600 0.006 0.000 1.024 49 S CA 0.126 58.348 58.200 0.038 0.000 0.951 49 S CB -0.240 62.983 63.200 0.039 0.000 0.796 49 S HN 0.151 nan 8.310 nan 0.000 0.498 50 L N 1.433 122.678 121.223 0.036 0.000 2.042 50 L HA -0.030 4.300 4.340 -0.016 0.000 0.210 50 L C 2.665 179.406 176.870 -0.216 0.000 1.076 50 L CA 1.794 56.633 54.840 -0.003 0.000 0.749 50 L CB -0.553 41.625 42.059 0.198 0.000 0.893 50 L HN 0.461 nan 8.230 nan 0.000 0.432 51 I N -1.313 119.091 120.570 -0.277 0.000 2.394 51 I HA -0.264 3.897 4.170 -0.016 0.000 0.251 51 I C 2.366 178.282 176.117 -0.334 0.000 1.136 51 I CA 1.465 62.453 61.300 -0.521 0.000 1.425 51 I CB -0.105 37.676 38.000 -0.365 0.000 1.079 51 I HN 0.072 nan 8.210 nan 0.000 0.425 52 K N 0.544 120.861 120.400 -0.139 0.000 2.148 52 K HA -0.163 4.148 4.320 -0.016 0.000 0.204 52 K C 1.971 178.516 176.600 -0.092 0.000 1.050 52 K CA 1.320 57.567 56.287 -0.067 0.000 0.942 52 K CB 0.020 32.513 32.500 -0.012 0.000 0.724 52 K HN 0.265 nan 8.250 nan 0.000 0.446 53 E N 0.059 120.186 120.200 -0.121 0.000 2.385 53 E HA -0.014 4.326 4.350 -0.016 0.000 0.194 53 E C 1.532 178.040 176.600 -0.154 0.000 1.013 53 E CA 0.626 56.967 56.400 -0.098 0.000 0.866 53 E CB 0.196 29.863 29.700 -0.055 0.000 0.832 53 E HN 0.359 nan 8.360 nan 0.000 0.500 54 M N -1.616 117.793 119.600 -0.318 0.000 2.486 54 M HA 0.258 4.728 4.480 -0.016 0.000 0.264 54 M C -0.312 175.715 176.300 -0.455 0.000 1.125 54 M CA 0.290 55.348 55.300 -0.402 0.000 1.144 54 M CB 0.167 32.464 32.600 -0.505 0.000 1.353 54 M HN -0.222 nan 8.290 nan 0.000 0.466 55 F N 1.418 121.194 119.950 -0.291 0.000 2.397 55 F HA 0.630 5.147 4.527 -0.016 0.000 0.331 55 F C 1.508 177.146 175.800 -0.270 0.000 1.090 55 F CA -1.420 56.367 58.000 -0.354 0.000 1.065 55 F CB 1.059 39.849 39.000 -0.351 0.000 1.184 55 F HN 0.017 nan 8.300 nan 0.000 0.499 56 A N 1.432 124.169 122.820 -0.138 0.000 1.933 56 A HA 0.023 4.334 4.320 -0.016 0.000 0.218 56 A C 0.699 178.263 177.584 -0.033 0.000 1.175 56 A CA 1.562 53.503 52.037 -0.160 0.000 0.628 56 A CB -0.484 18.262 19.000 -0.424 0.000 0.814 56 A HN 0.651 nan 8.150 nan 0.000 0.444 57 T N -0.862 113.663 114.554 -0.048 0.000 3.172 57 T HA 0.532 4.872 4.350 -0.016 0.000 0.320 57 T C -1.265 173.437 174.700 0.002 0.000 1.085 57 T CA -0.357 61.772 62.100 0.050 0.000 1.052 57 T CB 1.812 70.794 68.868 0.190 0.000 1.107 57 T HN 0.177 nan 8.240 nan 0.000 0.458 58 V N 1.654 121.587 119.914 0.031 0.000 2.841 58 V HA 0.899 5.009 4.120 -0.016 0.000 0.310 58 V C 0.621 176.742 176.094 0.047 0.000 1.090 58 V CA -0.900 61.424 62.300 0.039 0.000 0.930 58 V CB 2.109 33.995 31.823 0.105 0.000 1.014 58 V HN 1.000 nan 8.190 nan 0.000 0.425 59 G N 1.160 109.992 108.800 0.053 0.000 2.531 59 G HA2 0.520 4.470 3.960 -0.016 0.000 0.313 59 G HA3 0.520 4.470 3.960 -0.016 0.000 0.313 59 G C -0.310 174.644 174.900 0.091 0.000 1.238 59 G CA -0.434 44.704 45.100 0.063 0.000 0.994 59 G HN 0.858 nan 8.290 nan 0.000 0.493 60 E N -0.579 119.668 120.200 0.079 0.000 2.418 60 E HA -0.036 4.304 4.350 -0.016 0.000 0.261 60 E C -0.147 176.520 176.600 0.112 0.000 1.070 60 E CA 0.367 56.818 56.400 0.085 0.000 0.931 60 E CB -0.041 29.696 29.700 0.061 0.000 0.954 60 E HN 0.578 nan 8.360 nan 0.000 0.439 61 N N 0.354 119.127 118.700 0.120 0.000 2.708 61 N HA -0.222 4.508 4.740 -0.016 0.000 0.255 61 N C -1.236 174.402 175.510 0.213 0.000 1.046 61 N CA 0.341 53.475 53.050 0.141 0.000 0.715 61 N CB -1.155 37.392 38.487 0.098 0.000 0.895 61 N HN 0.561 nan 8.380 nan 0.000 0.545 62 A N 0.569 123.544 122.820 0.258 0.000 2.312 62 A HA 0.671 4.981 4.320 -0.016 0.000 0.326 62 A C -0.620 177.219 177.584 0.425 0.000 1.172 62 A CA -0.464 51.779 52.037 0.344 0.000 0.821 62 A CB 1.103 20.297 19.000 0.323 0.000 1.166 62 A HN 0.474 nan 8.150 nan 0.000 0.493 63 W N 2.946 124.328 121.300 0.137 0.000 3.042 63 W HA 0.533 5.183 4.660 -0.017 0.000 0.337 63 W C -2.441 174.011 176.519 -0.110 0.000 1.086 63 W CA -0.414 56.970 57.345 0.065 0.000 1.236 63 W CB 1.948 31.485 29.460 0.128 0.000 1.381 63 W HN 0.479 nan 8.180 nan 0.000 0.472 64 V N 4.772 124.288 119.914 -0.663 0.000 2.409 64 V HA 0.060 4.170 4.120 -0.016 0.000 0.290 64 V C -0.183 175.492 176.094 -0.698 0.000 1.017 64 V CA -0.587 61.400 62.300 -0.521 0.000 0.841 64 V CB 1.514 33.271 31.823 -0.111 0.000 1.003 64 V HN 0.505 nan 8.190 nan 0.000 0.426 65 E N 8.026 127.817 120.200 -0.682 0.000 2.159 65 E HA 0.280 4.620 4.350 -0.016 0.000 0.272 65 E C -2.414 173.968 176.600 -0.365 0.000 1.138 65 E CA -1.737 54.312 56.400 -0.584 0.000 0.915 65 E CB 0.777 30.068 29.700 -0.682 0.000 1.028 65 E HN 0.381 nan 8.360 nan 0.000 0.423 66 P HA 0.107 nan 4.420 nan 0.000 0.269 66 P C -2.541 174.718 177.300 -0.068 0.000 1.215 66 P CA -1.227 61.778 63.100 -0.159 0.000 0.780 66 P CB -0.033 31.431 31.700 -0.393 0.000 0.898 67 P HA 0.178 nan 4.420 nan 0.000 0.282 67 P C -0.916 176.200 177.300 -0.306 0.000 1.249 67 P CA -0.135 62.821 63.100 -0.241 0.000 0.806 67 P CB 1.054 32.562 31.700 -0.320 0.000 0.984 68 V N 3.813 123.497 119.914 -0.383 0.000 2.769 68 V HA 0.591 4.702 4.120 -0.016 0.000 0.312 68 V C -1.531 174.238 176.094 -0.543 0.000 1.061 68 V CA -0.682 61.481 62.300 -0.227 0.000 0.931 68 V CB 1.426 33.297 31.823 0.080 0.000 1.010 68 V HN 0.396 nan 8.190 nan 0.000 0.433 69 Y N 6.182 126.533 120.300 0.085 0.000 2.457 69 Y HA 0.792 5.332 4.550 -0.017 0.000 0.343 69 Y C -0.292 175.660 175.900 0.086 0.000 0.994 69 Y CA -0.919 57.142 58.100 -0.065 0.000 1.031 69 Y CB 1.920 40.366 38.460 -0.024 0.000 1.246 69 Y HN 0.739 nan 8.280 nan 0.000 0.449 70 F N -2.515 117.573 119.950 0.230 0.000 2.779 70 F HA 0.674 5.191 4.527 -0.017 0.000 0.316 70 F C 0.080 175.956 175.800 0.127 0.000 1.164 70 F CA -1.170 56.933 58.000 0.171 0.000 0.924 70 F CB 0.926 40.035 39.000 0.181 0.000 1.348 70 F HN 0.169 nan 8.300 nan 0.000 0.467 71 S N -1.033 114.926 115.700 0.432 0.000 2.441 71 S HA 0.129 4.589 4.470 -0.016 0.000 0.224 71 S C 0.631 175.258 174.600 0.045 0.000 1.043 71 S CA 0.895 59.202 58.200 0.177 0.000 0.948 71 S CB -0.078 63.255 63.200 0.222 0.000 0.810 71 S HN 0.737 nan 8.310 nan 0.000 0.504 72 Y N -0.445 120.077 120.300 0.370 0.000 2.846 72 Y HA 0.446 4.986 4.550 -0.016 0.000 0.258 72 Y C 2.087 178.115 175.900 0.214 0.000 1.077 72 Y CA 0.099 58.353 58.100 0.257 0.000 1.270 72 Y CB -0.275 38.255 38.460 0.116 0.000 1.476 72 Y HN 0.262 nan 8.280 nan 0.000 0.460 73 G N -0.164 108.693 108.800 0.096 0.000 2.268 73 G HA2 -0.335 3.615 3.960 -0.016 0.000 0.240 73 G HA3 -0.335 3.615 3.960 -0.016 0.000 0.240 73 G C 1.057 175.840 174.900 -0.195 0.000 1.010 73 G CA 0.711 45.489 45.100 -0.535 0.000 0.618 73 G HN 0.510 nan 8.290 nan 0.000 0.516 74 S N -0.048 115.623 115.700 -0.048 0.000 2.631 74 S HA 0.269 4.729 4.470 -0.016 0.000 0.217 74 S C 1.080 175.579 174.600 -0.168 0.000 0.958 74 S CA 0.593 58.742 58.200 -0.085 0.000 0.920 74 S CB 0.166 63.368 63.200 0.004 0.000 0.776 74 S HN 0.379 nan 8.310 nan 0.000 0.517 75 N N 1.041 119.623 118.700 -0.196 0.000 2.200 75 N HA 0.392 5.122 4.740 -0.016 0.000 0.224 75 N C -0.762 174.539 175.510 -0.349 0.000 1.179 75 N CA 0.001 52.919 53.050 -0.220 0.000 0.877 75 N CB 0.729 39.136 38.487 -0.133 0.000 1.072 75 N HN 0.449 nan 8.380 nan 0.000 0.519 76 I N 0.927 121.197 120.570 -0.500 0.000 2.339 76 I HA 0.219 4.379 4.170 -0.016 0.000 0.290 76 I C -0.665 175.014 176.117 -0.731 0.000 0.994 76 I CA -0.574 60.397 61.300 -0.550 0.000 1.191 76 I CB 0.856 38.474 38.000 -0.638 0.000 1.343 76 I HN -0.076 nan 8.210 nan 0.000 0.458 77 H N 6.328 125.220 119.070 -0.296 0.000 2.646 77 H HA 0.588 5.134 4.556 -0.017 0.000 0.328 77 H C -0.742 174.402 175.328 -0.307 0.000 0.998 77 H CA -0.412 55.488 56.048 -0.247 0.000 1.225 77 H CB 1.319 30.977 29.762 -0.174 0.000 1.457 77 H HN 0.409 nan 8.280 nan 0.000 0.505 78 I N 1.898 122.316 120.570 -0.254 0.000 2.493 78 I HA 0.420 4.580 4.170 -0.016 0.000 0.298 78 I C 1.206 177.229 176.117 -0.156 0.000 0.998 78 I CA -0.676 60.414 61.300 -0.350 0.000 1.137 78 I CB 1.990 39.600 38.000 -0.650 0.000 1.310 78 I HN 0.695 nan 8.210 nan 0.000 0.445 79 G N 4.911 113.645 108.800 -0.109 0.000 2.735 79 G HA2 0.364 4.314 3.960 -0.016 0.000 0.192 79 G HA3 0.364 4.314 3.960 -0.016 0.000 0.192 79 G C -0.033 174.896 174.900 0.048 0.000 1.547 79 G CA -0.598 44.494 45.100 -0.012 0.000 1.080 79 G HN 0.580 nan 8.290 nan 0.000 0.569 80 R N -0.605 119.941 120.500 0.077 0.000 2.536 80 R HA 0.337 4.667 4.340 -0.016 0.000 0.279 80 R C -0.408 175.984 176.300 0.153 0.000 1.001 80 R CA -0.341 55.823 56.100 0.107 0.000 1.027 80 R CB 0.476 30.820 30.300 0.074 0.000 1.096 80 R HN 0.664 nan 8.270 nan 0.000 0.502 81 N N 0.073 118.871 118.700 0.164 0.000 2.725 81 N HA -0.249 4.481 4.740 -0.016 0.000 0.251 81 N C -1.156 174.502 175.510 0.247 0.000 1.031 81 N CA 0.215 53.366 53.050 0.169 0.000 0.720 81 N CB -1.004 37.545 38.487 0.103 0.000 0.930 81 N HN 0.402 nan 8.380 nan 0.000 0.543 82 F N 1.660 121.690 119.950 0.133 0.000 2.427 82 F HA 0.501 5.018 4.527 -0.017 0.000 0.352 82 F C -0.133 175.809 175.800 0.237 0.000 1.100 82 F CA -0.773 57.311 58.000 0.140 0.000 1.191 82 F CB 0.482 39.527 39.000 0.075 0.000 1.128 82 F HN 0.143 nan 8.300 nan 0.000 0.533 83 Y N 5.035 124.940 120.300 -0.658 0.000 2.354 83 Y HA 0.681 5.221 4.550 -0.016 0.000 0.330 83 Y C -1.474 174.024 175.900 -0.670 0.000 1.011 83 Y CA -0.884 56.930 58.100 -0.477 0.000 1.099 83 Y CB 1.187 39.563 38.460 -0.141 0.000 1.179 83 Y HN 0.844 nan 8.280 nan 0.000 0.442 84 A N 5.767 127.847 122.820 -1.233 0.000 2.393 84 A HA 0.539 4.850 4.320 -0.016 0.000 0.306 84 A C -1.106 176.035 177.584 -0.738 0.000 1.050 84 A CA -0.884 50.690 52.037 -0.771 0.000 0.724 84 A CB 1.215 19.928 19.000 -0.477 0.000 1.248 84 A HN 0.777 nan 8.150 nan 0.000 0.424 85 N N 0.216 118.699 118.700 -0.361 0.000 2.495 85 N HA 0.536 5.266 4.740 -0.016 0.000 0.294 85 N C -0.310 175.104 175.510 -0.160 0.000 1.276 85 N CA -0.439 52.462 53.050 -0.249 0.000 0.973 85 N CB 0.069 38.601 38.487 0.076 0.000 1.143 85 N HN 0.456 nan 8.380 nan 0.000 0.589 86 F N 1.189 121.141 119.950 0.003 0.000 2.646 86 F HA -0.029 4.487 4.527 -0.017 0.000 0.363 86 F C 1.559 177.378 175.800 0.031 0.000 1.143 86 F CA 0.220 58.224 58.000 0.007 0.000 1.356 86 F CB -0.184 38.833 39.000 0.028 0.000 1.055 86 F HN 0.423 nan 8.300 nan 0.000 0.606 87 N N 0.625 119.467 118.700 0.237 0.000 2.725 87 N HA -0.228 4.502 4.740 -0.016 0.000 0.251 87 N C -0.735 174.895 175.510 0.199 0.000 1.031 87 N CA 0.127 53.314 53.050 0.229 0.000 0.720 87 N CB -0.979 37.653 38.487 0.240 0.000 0.930 87 N HN 0.415 nan 8.380 nan 0.000 0.543 88 L N 0.492 121.803 121.223 0.146 0.000 2.426 88 L HA 0.353 4.683 4.340 -0.016 0.000 0.271 88 L C 0.229 177.231 176.870 0.220 0.000 1.169 88 L CA 0.554 55.485 54.840 0.152 0.000 0.836 88 L CB 1.118 43.255 42.059 0.129 0.000 1.112 88 L HN 0.137 nan 8.230 nan 0.000 0.465 89 T N 6.753 121.429 114.554 0.203 0.000 2.881 89 T HA 0.587 4.928 4.350 -0.016 0.000 0.291 89 T C -0.448 174.364 174.700 0.186 0.000 0.990 89 T CA -0.115 62.127 62.100 0.237 0.000 0.976 89 T CB 0.606 69.582 68.868 0.181 0.000 0.970 89 T HN 0.476 nan 8.240 nan 0.000 0.438 90 I N 3.081 123.790 120.570 0.232 0.000 2.439 90 I HA 0.341 4.501 4.170 -0.016 0.000 0.283 90 I C -0.309 175.932 176.117 0.207 0.000 1.023 90 I CA -1.070 60.333 61.300 0.172 0.000 1.100 90 I CB 1.895 39.956 38.000 0.100 0.000 1.238 90 I HN 0.276 nan 8.210 nan 0.000 0.445 91 V N 5.762 125.767 119.914 0.152 0.000 2.338 91 V HA 0.072 4.183 4.120 -0.016 0.000 0.255 91 V C 0.072 176.264 176.094 0.163 0.000 1.082 91 V CA -0.281 62.117 62.300 0.164 0.000 0.951 91 V CB 0.301 32.190 31.823 0.109 0.000 1.102 91 V HN 0.733 nan 8.190 nan 0.000 0.489 92 D N 2.506 123.038 120.400 0.220 0.000 2.772 92 D HA 0.096 4.726 4.640 -0.016 0.000 0.273 92 D C 0.390 176.794 176.300 0.174 0.000 1.233 92 D CA -0.539 53.558 54.000 0.162 0.000 0.984 92 D CB 0.574 41.425 40.800 0.086 0.000 1.000 92 D HN 0.411 nan 8.370 nan 0.000 0.514 93 D N -0.004 120.511 120.400 0.192 0.000 2.378 93 D HA -0.075 4.555 4.640 -0.016 0.000 0.227 93 D C -0.240 176.050 176.300 -0.017 0.000 1.012 93 D CA 0.723 54.786 54.000 0.106 0.000 0.905 93 D CB 0.336 41.312 40.800 0.293 0.000 0.895 93 D HN 0.350 nan 8.370 nan 0.000 0.532 94 Y N -0.320 119.898 120.300 -0.137 0.000 2.788 94 Y HA 0.079 4.620 4.550 -0.016 0.000 0.335 94 Y C -0.652 175.196 175.900 -0.087 0.000 1.287 94 Y CA -1.384 56.623 58.100 -0.154 0.000 1.068 94 Y CB 0.627 39.002 38.460 -0.142 0.000 1.340 94 Y HN -0.386 nan 8.280 nan 0.000 0.449 95 T N 2.764 116.956 114.554 -0.604 0.000 2.849 95 T HA 0.381 4.721 4.350 -0.016 0.000 0.289 95 T C -0.636 173.930 174.700 -0.222 0.000 1.010 95 T CA 0.444 62.287 62.100 -0.428 0.000 1.161 95 T CB -0.469 68.031 68.868 -0.614 0.000 0.989 95 T HN 0.371 nan 8.240 nan 0.000 0.523 96 V N 4.524 124.361 119.914 -0.128 0.000 2.524 96 V HA 0.405 4.516 4.120 -0.016 0.000 0.297 96 V C -0.009 176.029 176.094 -0.093 0.000 1.035 96 V CA -0.949 61.287 62.300 -0.107 0.000 0.867 96 V CB 2.137 33.888 31.823 -0.120 0.000 1.004 96 V HN 1.039 nan 8.190 nan 0.000 0.426 97 T N 5.383 119.889 114.554 -0.081 0.000 2.786 97 T HA 0.711 5.051 4.350 -0.016 0.000 0.283 97 T C -0.391 174.252 174.700 -0.094 0.000 0.992 97 T CA -0.280 61.776 62.100 -0.074 0.000 0.954 97 T CB 1.413 70.238 68.868 -0.071 0.000 0.934 97 T HN 0.364 nan 8.240 nan 0.000 0.440 98 I N 2.676 123.160 120.570 -0.143 0.000 2.354 98 I HA 0.483 4.643 4.170 -0.016 0.000 0.292 98 I C 1.284 177.345 176.117 -0.093 0.000 0.989 98 I CA -0.725 60.491 61.300 -0.140 0.000 1.188 98 I CB 1.514 39.334 38.000 -0.300 0.000 1.342 98 I HN 0.807 nan 8.210 nan 0.000 0.457 99 G N 4.751 113.538 108.800 -0.021 0.000 2.447 99 G HA2 0.052 4.002 3.960 -0.016 0.000 0.269 99 G HA3 0.052 4.002 3.960 -0.016 0.000 0.269 99 G C -0.346 174.577 174.900 0.038 0.000 1.455 99 G CA -0.259 44.845 45.100 0.006 0.000 1.061 99 G HN 0.506 nan 8.290 nan 0.000 0.545 100 D N -0.158 120.274 120.400 0.054 0.000 2.210 100 D HA 0.223 4.853 4.640 -0.016 0.000 0.249 100 D C 0.121 176.484 176.300 0.106 0.000 1.062 100 D CA -0.003 54.043 54.000 0.076 0.000 0.891 100 D CB 0.675 41.507 40.800 0.052 0.000 1.186 100 D HN 0.411 nan 8.370 nan 0.000 0.432 101 N N -0.281 118.497 118.700 0.130 0.000 2.705 101 N HA -0.170 4.560 4.740 -0.016 0.000 0.255 101 N C -0.834 174.770 175.510 0.156 0.000 1.008 101 N CA 0.077 53.203 53.050 0.127 0.000 0.742 101 N CB -0.712 37.820 38.487 0.075 0.000 0.906 101 N HN 0.070 nan 8.380 nan 0.000 0.541 102 V N 0.795 120.852 119.914 0.239 0.000 2.539 102 V HA 0.480 4.590 4.120 -0.016 0.000 0.292 102 V C 0.479 176.719 176.094 0.243 0.000 1.045 102 V CA -0.498 61.965 62.300 0.271 0.000 0.945 102 V CB 1.713 33.744 31.823 0.348 0.000 0.993 102 V HN 0.223 nan 8.190 nan 0.000 0.464 103 L N 5.606 126.982 121.223 0.254 0.000 2.356 103 L HA 0.594 4.924 4.340 -0.016 0.000 0.277 103 L C -0.759 176.313 176.870 0.337 0.000 0.996 103 L CA -0.105 54.896 54.840 0.269 0.000 0.822 103 L CB 1.560 43.764 42.059 0.242 0.000 1.256 103 L HN 0.471 nan 8.230 nan 0.000 0.413 104 I N 3.594 124.286 120.570 0.203 0.000 2.410 104 I HA 0.478 4.638 4.170 -0.016 0.000 0.286 104 I C 0.426 176.654 176.117 0.184 0.000 1.009 104 I CA -0.509 60.895 61.300 0.173 0.000 1.111 104 I CB 1.753 39.809 38.000 0.092 0.000 1.262 104 I HN 0.622 nan 8.210 nan 0.000 0.443 105 A N 8.483 131.447 122.820 0.240 0.000 2.310 105 A HA 0.550 4.860 4.320 -0.016 0.000 0.260 105 A C -2.389 175.315 177.584 0.200 0.000 1.112 105 A CA -0.981 51.209 52.037 0.256 0.000 0.804 105 A CB -0.520 18.628 19.000 0.246 0.000 1.081 105 A HN 0.449 nan 8.150 nan 0.000 0.499 106 P HA 0.052 nan 4.420 nan 0.000 0.268 106 P C -0.656 176.770 177.300 0.209 0.000 1.208 106 P CA 0.089 63.342 63.100 0.254 0.000 0.777 106 P CB 0.111 31.997 31.700 0.309 0.000 0.875 107 N N -1.449 117.342 118.700 0.152 0.000 2.669 107 N HA -0.139 4.591 4.740 -0.016 0.000 0.266 107 N C -0.731 174.795 175.510 0.026 0.000 1.024 107 N CA 0.508 53.579 53.050 0.035 0.000 0.766 107 N CB -1.624 36.755 38.487 -0.180 0.000 0.898 107 N HN 0.140 nan 8.380 nan 0.000 0.548 108 V N 0.471 120.432 119.914 0.078 0.000 2.732 108 V HA 0.510 4.621 4.120 -0.016 0.000 0.310 108 V C 0.752 176.889 176.094 0.072 0.000 1.053 108 V CA -0.205 62.139 62.300 0.074 0.000 0.957 108 V CB 2.291 34.169 31.823 0.091 0.000 1.018 108 V HN 0.319 nan 8.190 nan 0.000 0.452 109 T N 4.890 119.480 114.554 0.060 0.000 2.890 109 T HA 0.587 4.927 4.350 -0.016 0.000 0.295 109 T C -1.018 173.719 174.700 0.061 0.000 0.993 109 T CA -0.281 61.856 62.100 0.063 0.000 0.979 109 T CB 0.988 69.881 68.868 0.041 0.000 0.967 109 T HN 0.217 nan 8.240 nan 0.000 0.441 110 L N 2.767 124.032 121.223 0.069 0.000 2.307 110 L HA 0.751 5.081 4.340 -0.016 0.000 0.284 110 L C 0.143 177.051 176.870 0.063 0.000 1.023 110 L CA -0.163 54.712 54.840 0.059 0.000 0.810 110 L CB 1.937 44.024 42.059 0.047 0.000 1.231 110 L HN 0.597 nan 8.230 nan 0.000 0.423 111 S N 1.294 117.029 115.700 0.058 0.000 2.736 111 S HA 0.386 4.846 4.470 -0.016 0.000 0.285 111 S C 0.473 175.113 174.600 0.067 0.000 1.163 111 S CA -0.467 57.768 58.200 0.058 0.000 1.025 111 S CB 1.288 64.512 63.200 0.040 0.000 1.030 111 S HN 0.467 nan 8.310 nan 0.000 0.486 112 V N 2.500 122.463 119.914 0.081 0.000 3.541 112 V HA 0.355 4.465 4.120 -0.016 0.000 0.267 112 V C 0.621 176.774 176.094 0.097 0.000 1.213 112 V CA 0.613 62.986 62.300 0.122 0.000 1.149 112 V CB -0.383 31.522 31.823 0.136 0.000 0.822 112 V HN 0.702 nan 8.190 nan 0.000 0.462 113 T N 1.441 115.996 114.554 0.002 0.000 2.875 113 T HA 0.741 5.082 4.350 -0.016 0.000 0.284 113 T C 0.189 174.674 174.700 -0.359 0.000 0.995 113 T CA 0.371 62.369 62.100 -0.170 0.000 1.060 113 T CB 1.330 70.109 68.868 -0.149 0.000 0.967 113 T HN 0.715 nan 8.240 nan 0.000 0.476 114 G N 1.102 109.420 108.800 -0.804 0.000 2.733 114 G HA2 0.614 4.564 3.960 -0.016 0.000 0.288 114 G HA3 0.614 4.564 3.960 -0.016 0.000 0.288 114 G C -1.718 172.548 174.900 -1.056 0.000 1.373 114 G CA -0.591 44.005 45.100 -0.841 0.000 0.895 114 G HN 0.659 nan 8.290 nan 0.000 0.479 115 H N 0.332 119.255 119.070 -0.246 0.000 2.572 115 H HA 0.427 4.974 4.556 -0.016 0.000 0.359 115 H C -2.082 173.402 175.328 0.261 0.000 1.134 115 H CA -1.217 54.812 56.048 -0.030 0.000 1.187 115 H CB 2.377 32.126 29.762 -0.022 0.000 1.597 115 H HN 0.313 nan 8.280 nan 0.000 0.524 116 P HA -0.041 nan 4.420 nan 0.000 0.266 116 P C 1.133 178.579 177.300 0.244 0.000 1.195 116 P CA -0.032 63.271 63.100 0.337 0.000 0.768 116 P CB 1.408 33.248 31.700 0.234 0.000 0.838 117 V N 1.855 121.890 119.914 0.202 0.000 2.295 117 V HA -0.175 3.935 4.120 -0.016 0.000 0.246 117 V C 1.577 177.748 176.094 0.128 0.000 1.049 117 V CA 1.529 63.917 62.300 0.147 0.000 1.024 117 V CB -1.267 30.625 31.823 0.116 0.000 0.648 117 V HN 0.676 nan 8.190 nan 0.000 0.447 118 H N 0.485 119.607 119.070 0.087 0.000 3.017 118 H HA 0.015 4.562 4.556 -0.016 0.000 0.276 118 H C 1.638 177.007 175.328 0.067 0.000 1.062 118 H CA 0.406 56.501 56.048 0.079 0.000 1.486 118 H CB 0.410 30.187 29.762 0.024 0.000 1.507 118 H HN 0.717 nan 8.280 nan 0.000 0.508 119 H N 2.208 121.265 119.070 -0.021 0.000 2.520 119 H HA -0.168 4.378 4.556 -0.016 0.000 0.295 119 H C 1.533 176.941 175.328 0.133 0.000 1.096 119 H CA 1.588 57.658 56.048 0.037 0.000 1.249 119 H CB 0.362 30.104 29.762 -0.034 0.000 1.365 119 H HN 0.513 nan 8.280 nan 0.000 0.556 120 E N 1.162 121.290 120.200 -0.121 0.000 2.006 120 E HA -0.073 4.267 4.350 -0.016 0.000 0.192 120 E C 2.090 178.667 176.600 -0.039 0.000 0.993 120 E CA 1.343 57.648 56.400 -0.158 0.000 0.808 120 E CB -0.208 29.388 29.700 -0.174 0.000 0.764 120 E HN 0.572 nan 8.360 nan 0.000 0.449 121 L N 0.496 121.730 121.223 0.018 0.000 2.261 121 L HA -0.143 4.187 4.340 -0.016 0.000 0.216 121 L C 1.767 178.666 176.870 0.049 0.000 1.114 121 L CA 1.505 56.363 54.840 0.030 0.000 0.777 121 L CB -0.543 41.553 42.059 0.061 0.000 0.910 121 L HN 0.122 nan 8.230 nan 0.000 0.440 122 R N -0.882 119.653 120.500 0.058 0.000 2.696 122 R HA 0.175 4.505 4.340 -0.016 0.000 0.355 122 R C 1.199 177.506 176.300 0.012 0.000 1.138 122 R CA -0.244 55.881 56.100 0.042 0.000 1.059 122 R CB -0.085 30.244 30.300 0.049 0.000 1.380 122 R HN 0.088 nan 8.270 nan 0.000 0.578 123 K N 1.176 121.583 120.400 0.012 0.000 2.152 123 K HA -0.115 4.195 4.320 -0.016 0.000 0.206 123 K C 0.228 176.828 176.600 -0.000 0.000 1.048 123 K CA 1.966 58.260 56.287 0.011 0.000 0.933 123 K CB -0.000 32.502 32.500 0.004 0.000 0.721 123 K HN 0.508 nan 8.250 nan 0.000 0.447 124 N N -1.225 117.472 118.700 -0.005 0.000 2.238 124 N HA 0.139 4.870 4.740 -0.016 0.000 0.222 124 N C 0.221 175.719 175.510 -0.020 0.000 1.133 124 N CA 0.275 53.319 53.050 -0.010 0.000 0.854 124 N CB 1.600 40.086 38.487 -0.003 0.000 1.041 124 N HN 0.159 nan 8.380 nan 0.000 0.510 125 G N 0.742 109.520 108.800 -0.037 0.000 2.143 125 G HA2 -0.316 3.634 3.960 -0.016 0.000 0.249 125 G HA3 -0.316 3.634 3.960 -0.016 0.000 0.249 125 G C -0.182 174.725 174.900 0.011 0.000 0.981 125 G CA -0.284 44.785 45.100 -0.051 0.000 0.665 125 G HN 0.360 nan 8.290 nan 0.000 0.528 126 E N -0.014 120.183 120.200 -0.004 0.000 2.537 126 E HA 0.412 4.752 4.350 -0.016 0.000 0.269 126 E C 1.144 177.717 176.600 -0.044 0.000 1.038 126 E CA 1.474 57.842 56.400 -0.053 0.000 0.977 126 E CB 0.191 29.889 29.700 -0.002 0.000 0.973 126 E HN 0.763 nan 8.360 nan 0.000 0.456 127 M N 0.589 119.973 119.600 -0.359 0.000 2.683 127 M HA 0.607 5.077 4.480 -0.016 0.000 0.274 127 M C -1.449 174.592 176.300 -0.433 0.000 1.272 127 M CA -1.238 53.769 55.300 -0.488 0.000 0.833 127 M CB 1.728 33.895 32.600 -0.722 0.000 1.708 127 M HN 0.446 nan 8.290 nan 0.000 0.463 128 Y N -1.874 118.340 120.300 -0.143 0.000 2.545 128 Y HA 0.909 5.449 4.550 -0.017 0.000 0.348 128 Y C -1.219 174.753 175.900 0.120 0.000 1.002 128 Y CA -1.108 57.046 58.100 0.089 0.000 1.039 128 Y CB 1.831 40.366 38.460 0.126 0.000 1.271 128 Y HN 0.720 nan 8.280 nan 0.000 0.467 129 S N 2.206 117.976 115.700 0.117 0.000 2.594 129 S HA 0.682 5.142 4.470 -0.016 0.000 0.296 129 S C -1.818 172.654 174.600 -0.214 0.000 1.124 129 S CA -0.585 57.634 58.200 0.033 0.000 1.011 129 S CB 0.365 63.620 63.200 0.092 0.000 1.016 129 S HN 0.511 nan 8.310 nan 0.000 0.485 130 F N 4.330 124.455 119.950 0.291 0.000 2.499 130 F HA 0.415 4.932 4.527 -0.016 0.000 0.333 130 F C -2.196 173.702 175.800 0.164 0.000 1.138 130 F CA -2.135 56.016 58.000 0.251 0.000 0.945 130 F CB 1.706 40.831 39.000 0.209 0.000 1.181 130 F HN 0.292 nan 8.300 nan 0.000 0.435 131 P HA 0.002 nan 4.420 nan 0.000 0.263 131 P C -0.308 177.025 177.300 0.056 0.000 1.175 131 P CA 0.599 63.711 63.100 0.021 0.000 0.761 131 P CB 1.009 32.625 31.700 -0.141 0.000 0.794 132 I N 2.609 123.186 120.570 0.013 0.000 2.392 132 I HA 0.276 4.436 4.170 -0.016 0.000 0.295 132 I C 0.452 176.560 176.117 -0.015 0.000 0.985 132 I CA -0.129 61.182 61.300 0.018 0.000 1.221 132 I CB 1.559 39.572 38.000 0.022 0.000 1.366 132 I HN 0.193 nan 8.210 nan 0.000 0.467 133 T N 6.521 121.072 114.554 -0.005 0.000 2.890 133 T HA 0.497 4.838 4.350 -0.016 0.000 0.295 133 T C -0.395 174.304 174.700 -0.002 0.000 0.993 133 T CA -0.376 61.714 62.100 -0.016 0.000 0.979 133 T CB 0.932 69.790 68.868 -0.017 0.000 0.967 133 T HN 0.153 nan 8.240 nan 0.000 0.441 134 I N 2.977 123.544 120.570 -0.005 0.000 2.336 134 I HA 0.437 4.597 4.170 -0.016 0.000 0.292 134 I C 1.232 177.362 176.117 0.021 0.000 0.991 134 I CA -0.477 60.834 61.300 0.018 0.000 1.227 134 I CB 0.962 38.981 38.000 0.031 0.000 1.366 134 I HN 0.693 nan 8.210 nan 0.000 0.466 135 G N 6.227 115.047 108.800 0.033 0.000 2.570 135 G HA2 0.126 4.076 3.960 -0.016 0.000 0.276 135 G HA3 0.126 4.076 3.960 -0.016 0.000 0.276 135 G C 0.205 175.136 174.900 0.051 0.000 1.346 135 G CA -0.575 44.545 45.100 0.034 0.000 1.034 135 G HN 0.661 nan 8.290 nan 0.000 0.512 136 N N -0.102 118.627 118.700 0.049 0.000 2.483 136 N HA 0.060 4.791 4.740 -0.016 0.000 0.269 136 N C 0.091 175.647 175.510 0.077 0.000 1.209 136 N CA 0.057 53.144 53.050 0.061 0.000 0.969 136 N CB 0.471 38.985 38.487 0.046 0.000 1.173 136 N HN 0.618 nan 8.380 nan 0.000 0.475 137 N N -1.775 116.979 118.700 0.090 0.000 2.721 137 N HA -0.175 4.555 4.740 -0.016 0.000 0.249 137 N C -1.068 174.522 175.510 0.132 0.000 1.072 137 N CA 0.008 53.116 53.050 0.097 0.000 0.710 137 N CB -1.059 37.471 38.487 0.071 0.000 0.993 137 N HN 0.179 nan 8.380 nan 0.000 0.547 138 V N 0.314 120.322 119.914 0.156 0.000 2.481 138 V HA 0.443 4.553 4.120 -0.016 0.000 0.286 138 V C 0.020 176.286 176.094 0.287 0.000 1.042 138 V CA -0.426 61.986 62.300 0.186 0.000 0.928 138 V CB 1.012 32.919 31.823 0.140 0.000 0.986 138 V HN 0.344 nan 8.190 nan 0.000 0.462 139 W N 6.803 128.146 121.300 0.072 0.000 2.538 139 W HA 0.696 5.343 4.660 -0.022 0.000 0.322 139 W C -1.080 175.486 176.519 0.079 0.000 1.028 139 W CA -1.602 55.789 57.345 0.077 0.000 1.228 139 W CB 1.018 30.519 29.460 0.068 0.000 1.356 139 W HN 0.386 nan 8.180 nan 0.000 0.452 140 I N 6.816 127.378 120.570 -0.014 0.000 2.339 140 I HA 0.427 4.587 4.170 -0.016 0.000 0.290 140 I C 1.266 177.203 176.117 -0.299 0.000 0.994 140 I CA -0.658 60.548 61.300 -0.158 0.000 1.191 140 I CB 1.016 39.027 38.000 0.018 0.000 1.343 140 I HN 0.599 nan 8.210 nan 0.000 0.458 141 G N 3.947 112.494 108.800 -0.422 0.000 2.631 141 G HA2 0.163 4.113 3.960 -0.016 0.000 0.271 141 G HA3 0.163 4.113 3.960 -0.016 0.000 0.271 141 G C -0.070 174.801 174.900 -0.048 0.000 1.302 141 G CA -0.380 44.530 45.100 -0.317 0.000 1.002 141 G HN 0.553 nan 8.290 nan 0.000 0.519 142 S N -0.683 115.037 115.700 0.033 0.000 2.580 142 S HA 0.253 4.713 4.470 -0.016 0.000 0.274 142 S C 0.467 175.207 174.600 0.233 0.000 1.329 142 S CA -0.126 58.172 58.200 0.163 0.000 1.036 142 S CB 0.203 63.508 63.200 0.173 0.000 0.919 142 S HN 0.730 nan 8.310 nan 0.000 0.515 143 H N -1.879 117.214 119.070 0.038 0.000 2.921 143 H HA -0.147 4.400 4.556 -0.016 0.000 0.281 143 H C -0.114 175.226 175.328 0.019 0.000 1.165 143 H CA 0.023 56.090 56.048 0.032 0.000 1.151 143 H CB -1.933 27.844 29.762 0.025 0.000 1.311 143 H HN 0.211 nan 8.280 nan 0.000 0.361 144 V N 1.025 121.005 119.914 0.110 0.000 3.003 144 V HA 0.237 4.347 4.120 -0.016 0.000 0.305 144 V C 0.840 176.965 176.094 0.051 0.000 1.078 144 V CA -0.086 62.249 62.300 0.058 0.000 1.083 144 V CB 2.024 33.861 31.823 0.024 0.000 1.039 144 V HN 0.095 nan 8.190 nan 0.000 0.481 145 V N 4.591 124.530 119.914 0.041 0.000 2.569 145 V HA 0.480 4.590 4.120 -0.016 0.000 0.301 145 V C -0.563 175.554 176.094 0.038 0.000 1.044 145 V CA -0.345 61.979 62.300 0.040 0.000 0.874 145 V CB 1.706 33.551 31.823 0.038 0.000 1.002 145 V HN 0.630 nan 8.190 nan 0.000 0.424 146 I N 4.605 125.200 120.570 0.042 0.000 2.362 146 I HA 0.396 4.557 4.170 -0.016 0.000 0.289 146 I C 0.438 176.585 176.117 0.050 0.000 0.994 146 I CA 0.069 61.394 61.300 0.042 0.000 1.158 146 I CB 1.303 39.328 38.000 0.042 0.000 1.315 146 I HN 0.617 nan 8.210 nan 0.000 0.451 147 N N 6.670 125.402 118.700 0.054 0.000 2.434 147 N HA 0.376 5.106 4.740 -0.016 0.000 0.266 147 N C -2.494 173.072 175.510 0.094 0.000 1.223 147 N CA -1.494 51.598 53.050 0.069 0.000 0.972 147 N CB 0.704 39.232 38.487 0.069 0.000 1.207 147 N HN 0.225 nan 8.380 nan 0.000 0.525 148 P HA -0.022 nan 4.420 nan 0.000 0.265 148 P C 0.418 177.838 177.300 0.199 0.000 1.187 148 P CA 0.789 64.019 63.100 0.217 0.000 0.766 148 P CB 0.266 32.172 31.700 0.344 0.000 0.820 149 G N 0.857 109.801 108.800 0.240 0.000 2.166 149 G HA2 -0.238 3.712 3.960 -0.016 0.000 0.260 149 G HA3 -0.238 3.712 3.960 -0.016 0.000 0.260 149 G C 0.212 175.157 174.900 0.075 0.000 0.986 149 G CA 0.063 45.264 45.100 0.168 0.000 0.683 149 G HN 0.518 nan 8.290 nan 0.000 0.527 150 V N 0.397 120.351 119.914 0.067 0.000 2.834 150 V HA 0.643 4.754 4.120 -0.016 0.000 0.301 150 V C 0.693 176.806 176.094 0.033 0.000 1.066 150 V CA 0.526 62.850 62.300 0.040 0.000 1.052 150 V CB 1.721 33.567 31.823 0.039 0.000 1.021 150 V HN 0.313 nan 8.190 nan 0.000 0.480 151 T N 5.059 119.627 114.554 0.023 0.000 2.949 151 T HA 0.484 4.824 4.350 -0.016 0.000 0.300 151 T C -0.653 174.059 174.700 0.019 0.000 0.988 151 T CA -0.280 61.831 62.100 0.019 0.000 0.993 151 T CB 0.787 69.663 68.868 0.015 0.000 0.984 151 T HN 0.284 nan 8.240 nan 0.000 0.442 152 I N 3.264 123.847 120.570 0.022 0.000 2.297 152 I HA 0.359 4.519 4.170 -0.016 0.000 0.291 152 I C 1.287 177.422 176.117 0.029 0.000 1.033 152 I CA -0.564 60.752 61.300 0.027 0.000 1.253 152 I CB 0.367 38.388 38.000 0.035 0.000 1.396 152 I HN 0.713 nan 8.210 nan 0.000 0.476 153 G N 5.273 114.090 108.800 0.028 0.000 2.614 153 G HA2 0.081 4.031 3.960 -0.016 0.000 0.239 153 G HA3 0.081 4.031 3.960 -0.016 0.000 0.239 153 G C -0.016 174.907 174.900 0.038 0.000 1.240 153 G CA -0.420 44.697 45.100 0.028 0.000 0.842 153 G HN 0.567 nan 8.290 nan 0.000 0.584 154 D N -0.225 120.197 120.400 0.036 0.000 2.478 154 D HA -0.050 4.580 4.640 -0.016 0.000 0.234 154 D C 1.176 177.508 176.300 0.054 0.000 1.154 154 D CA 0.824 54.850 54.000 0.044 0.000 0.874 154 D CB 0.245 41.066 40.800 0.035 0.000 1.198 154 D HN 0.586 nan 8.370 nan 0.000 0.455 155 N N -0.927 117.813 118.700 0.067 0.000 2.765 155 N HA -0.205 4.525 4.740 -0.016 0.000 0.248 155 N C -0.449 175.119 175.510 0.097 0.000 1.063 155 N CA 0.784 53.882 53.050 0.080 0.000 0.862 155 N CB -0.676 37.849 38.487 0.062 0.000 1.145 155 N HN 0.173 nan 8.380 nan 0.000 0.581 156 S N -0.024 115.730 115.700 0.090 0.000 2.614 156 S HA 0.527 4.987 4.470 -0.016 0.000 0.265 156 S C 0.352 175.023 174.600 0.118 0.000 1.303 156 S CA -0.570 57.683 58.200 0.088 0.000 1.000 156 S CB 1.961 65.197 63.200 0.059 0.000 0.935 156 S HN 0.115 nan 8.310 nan 0.000 0.551 157 V N 2.783 122.754 119.914 0.094 0.000 2.588 157 V HA 0.411 4.522 4.120 -0.016 0.000 0.304 157 V C -0.859 175.207 176.094 -0.047 0.000 1.042 157 V CA -0.705 61.634 62.300 0.066 0.000 0.877 157 V CB 1.613 33.523 31.823 0.145 0.000 0.996 157 V HN 0.642 nan 8.190 nan 0.000 0.425 158 I N 4.123 124.609 120.570 -0.140 0.000 2.330 158 I HA 0.414 4.575 4.170 -0.016 0.000 0.286 158 I C 1.072 177.044 176.117 -0.242 0.000 1.025 158 I CA -0.127 61.090 61.300 -0.137 0.000 1.197 158 I CB 0.894 38.840 38.000 -0.090 0.000 1.358 158 I HN 0.732 nan 8.210 nan 0.000 0.467 159 G N 4.632 113.324 108.800 -0.181 0.000 2.690 159 G HA2 0.305 4.256 3.960 -0.016 0.000 0.239 159 G HA3 0.305 4.256 3.960 -0.016 0.000 0.239 159 G C 0.309 175.113 174.900 -0.161 0.000 1.233 159 G CA -0.280 44.704 45.100 -0.194 0.000 0.847 159 G HN 0.821 nan 8.290 nan 0.000 0.588 160 A N -0.291 122.442 122.820 -0.145 0.000 2.511 160 A HA 0.527 4.837 4.320 -0.016 0.000 0.242 160 A C 1.694 179.255 177.584 -0.038 0.000 1.069 160 A CA 1.178 53.166 52.037 -0.082 0.000 0.763 160 A CB -0.319 18.641 19.000 -0.066 0.000 1.001 160 A HN 2.641 nan 8.150 nan 0.000 0.498 161 G N 1.684 110.490 108.800 0.009 0.000 2.184 161 G HA2 -0.223 3.728 3.960 -0.016 0.000 0.264 161 G HA3 -0.223 3.728 3.960 -0.016 0.000 0.264 161 G C 0.493 175.408 174.900 0.025 0.000 0.975 161 G CA 0.651 45.773 45.100 0.037 0.000 0.642 161 G HN 1.898 nan 8.290 nan 0.000 0.536 162 S N 0.352 116.054 115.700 0.004 0.000 2.580 162 S HA 0.701 5.161 4.470 -0.016 0.000 0.274 162 S C 0.239 174.849 174.600 0.016 0.000 1.329 162 S CA -0.688 57.514 58.200 0.004 0.000 1.036 162 S CB 2.001 65.193 63.200 -0.013 0.000 0.919 162 S HN 0.309 nan 8.310 nan 0.000 0.515 163 I N 2.953 123.534 120.570 0.018 0.000 2.337 163 I HA 0.221 4.382 4.170 -0.016 0.000 0.285 163 I C -0.459 175.670 176.117 0.020 0.000 1.041 163 I CA -0.723 60.592 61.300 0.024 0.000 1.199 163 I CB 0.687 38.703 38.000 0.026 0.000 1.370 163 I HN 0.447 nan 8.210 nan 0.000 0.470 164 V N 6.558 126.485 119.914 0.021 0.000 2.408 164 V HA 0.198 4.308 4.120 -0.016 0.000 0.267 164 V C 1.318 177.427 176.094 0.026 0.000 1.047 164 V CA -0.075 62.236 62.300 0.020 0.000 0.937 164 V CB 0.768 32.602 31.823 0.019 0.000 0.999 164 V HN 0.864 nan 8.190 nan 0.000 0.472 165 T N 1.005 115.573 114.554 0.023 0.000 3.040 165 T HA 0.376 4.716 4.350 -0.016 0.000 0.266 165 T C 0.322 175.032 174.700 0.015 0.000 1.005 165 T CA -0.159 61.956 62.100 0.025 0.000 0.906 165 T CB 0.247 69.129 68.868 0.024 0.000 1.082 165 T HN 0.503 nan 8.240 nan 0.000 0.531 166 K N 0.750 121.157 120.400 0.012 0.000 2.509 166 K HA 0.485 4.795 4.320 -0.016 0.000 0.266 166 K C -1.669 174.935 176.600 0.008 0.000 0.987 166 K CA -0.968 55.321 56.287 0.004 0.000 0.868 166 K CB 1.680 34.180 32.500 0.001 0.000 1.421 166 K HN -0.052 nan 8.250 nan 0.000 0.444 167 D N 1.473 121.876 120.400 0.004 0.000 2.455 167 D HA 0.060 4.690 4.640 -0.016 0.000 0.241 167 D C -0.318 175.988 176.300 0.009 0.000 1.138 167 D CA 0.343 54.348 54.000 0.008 0.000 0.877 167 D CB 0.414 41.217 40.800 0.005 0.000 1.187 167 D HN 0.170 nan 8.370 nan 0.000 0.451 168 I N 4.646 125.224 120.570 0.013 0.000 2.339 168 I HA 0.237 4.397 4.170 -0.016 0.000 0.290 168 I C -2.001 174.126 176.117 0.017 0.000 0.994 168 I CA -2.608 58.701 61.300 0.014 0.000 1.191 168 I CB 1.047 39.057 38.000 0.016 0.000 1.343 168 I HN 0.102 nan 8.210 nan 0.000 0.458 169 P HA 0.261 nan 4.420 nan 0.000 0.272 169 P C -2.707 174.607 177.300 0.023 0.000 1.240 169 P CA -1.354 61.756 63.100 0.017 0.000 0.791 169 P CB -0.332 31.377 31.700 0.015 0.000 0.978 170 P HA 0.090 nan 4.420 nan 0.000 0.274 170 P C -0.457 176.862 177.300 0.033 0.000 1.237 170 P CA -0.034 63.084 63.100 0.031 0.000 0.793 170 P CB -0.173 31.544 31.700 0.027 0.000 0.977 171 N N -2.484 116.241 118.700 0.041 0.000 2.754 171 N HA -0.124 4.606 4.740 -0.016 0.000 0.248 171 N C 0.003 175.539 175.510 0.043 0.000 1.093 171 N CA 0.778 53.854 53.050 0.044 0.000 0.699 171 N CB -1.912 36.596 38.487 0.035 0.000 1.016 171 N HN 0.391 nan 8.380 nan 0.000 0.552 172 V N -4.939 115.002 119.914 0.045 0.000 3.141 172 V HA 0.862 4.972 4.120 -0.016 0.000 0.312 172 V C 0.110 176.231 176.094 0.046 0.000 1.157 172 V CA -1.012 61.312 62.300 0.040 0.000 1.041 172 V CB 2.464 34.303 31.823 0.028 0.000 1.071 172 V HN -0.185 nan 8.190 nan 0.000 0.441 173 V N 1.776 121.713 119.914 0.039 0.000 2.357 173 V HA 0.874 4.985 4.120 -0.016 0.000 0.284 173 V C 0.419 176.522 176.094 0.014 0.000 1.018 173 V CA 0.311 62.632 62.300 0.035 0.000 0.841 173 V CB 0.843 32.693 31.823 0.045 0.000 0.991 173 V HN 1.428 nan 8.190 nan 0.000 0.437 174 A N 4.158 126.978 122.820 0.000 0.000 2.401 174 A HA 1.073 5.384 4.320 -0.016 0.000 0.310 174 A C -0.272 177.299 177.584 -0.021 0.000 1.075 174 A CA 0.026 52.059 52.037 -0.006 0.000 0.746 174 A CB 2.047 21.047 19.000 -0.001 0.000 1.277 174 A HN 1.626 nan 8.150 nan 0.000 0.425 175 A N -0.189 122.621 122.820 -0.016 0.000 2.511 175 A HA 1.000 5.310 4.320 -0.016 0.000 0.293 175 A C 0.143 177.720 177.584 -0.011 0.000 1.098 175 A CA 0.248 52.271 52.037 -0.022 0.000 0.643 175 A CB 0.184 19.166 19.000 -0.029 0.000 1.302 175 A HN 2.963 nan 8.150 nan 0.000 0.446 176 G N -2.380 106.414 108.800 -0.010 0.000 2.603 176 G HA2 0.437 4.387 3.960 -0.016 0.000 0.686 176 G HA3 0.437 4.387 3.960 -0.016 0.000 0.686 176 G C -1.002 173.900 174.900 0.002 0.000 1.286 176 G CA -0.210 44.888 45.100 -0.003 0.000 0.871 176 G HN 1.883 nan 8.290 nan 0.000 0.568 177 V N 2.908 122.825 119.914 0.006 0.000 2.340 177 V HA 0.527 4.637 4.120 -0.016 0.000 0.277 177 V C -1.290 174.810 176.094 0.010 0.000 1.017 177 V CA -0.733 61.574 62.300 0.011 0.000 0.820 177 V CB 1.040 32.871 31.823 0.014 0.000 1.028 177 V HN 0.904 nan 8.190 nan 0.000 0.436 178 P HA 0.253 nan 4.420 nan 0.000 0.277 178 P C 0.040 177.345 177.300 0.007 0.000 1.240 178 P CA -0.398 62.709 63.100 0.011 0.000 0.798 178 P CB 0.886 32.593 31.700 0.012 0.000 0.979 179 C N 3.449 122.754 119.300 0.007 0.000 2.590 179 C HA 0.135 4.585 4.460 -0.016 0.000 0.411 179 C C 0.509 175.501 174.990 0.003 0.000 1.420 179 C CA -0.069 58.950 59.018 0.002 0.000 1.643 179 C CB -1.405 26.336 27.740 0.002 0.000 2.528 179 C HN 0.453 nan 8.230 nan 0.000 0.606 180 R N 4.429 124.929 120.500 0.000 0.000 2.795 180 R HA 0.510 4.840 4.340 -0.016 0.000 0.275 180 R C -1.161 175.139 176.300 0.001 0.000 0.981 180 R CA -0.848 55.253 56.100 0.002 0.000 0.917 180 R CB 1.556 31.857 30.300 0.001 0.000 1.202 180 R HN 0.529 nan 8.270 nan 0.000 0.469 181 V N 4.270 124.186 119.914 0.003 0.000 2.479 181 V HA 0.032 4.142 4.120 -0.016 0.000 0.281 181 V C 1.720 177.817 176.094 0.005 0.000 1.031 181 V CA 0.331 62.635 62.300 0.006 0.000 1.038 181 V CB 0.581 32.409 31.823 0.008 0.000 0.981 181 V HN 0.746 nan 8.190 nan 0.000 0.478 182 I N 3.161 123.734 120.570 0.005 0.000 3.854 182 I HA 0.407 4.567 4.170 -0.016 0.000 0.312 182 I C 0.718 176.839 176.117 0.007 0.000 1.273 182 I CA 0.128 61.430 61.300 0.004 0.000 1.298 182 I CB 0.160 38.161 38.000 0.002 0.000 1.071 182 I HN 0.756 nan 8.210 nan 0.000 0.428 183 R N 1.404 121.911 120.500 0.012 0.000 3.033 183 R HA 0.305 4.635 4.340 -0.016 0.000 0.284 183 R C -1.718 174.595 176.300 0.022 0.000 0.997 183 R CA -0.727 55.381 56.100 0.014 0.000 0.851 183 R CB 0.958 31.266 30.300 0.013 0.000 1.297 183 R HN 0.113 nan 8.270 nan 0.000 0.518 184 E N 1.855 122.068 120.200 0.022 0.000 2.266 184 E HA 0.354 4.694 4.350 -0.016 0.000 0.277 184 E C -0.577 176.044 176.600 0.034 0.000 1.018 184 E CA -0.800 55.616 56.400 0.027 0.000 0.840 184 E CB 1.126 30.839 29.700 0.022 0.000 1.082 184 E HN 0.455 nan 8.360 nan 0.000 0.395 185 I N 5.731 126.326 120.570 0.041 0.000 2.406 185 I HA 0.058 4.218 4.170 -0.016 0.000 0.293 185 I C 0.715 176.856 176.117 0.039 0.000 1.101 185 I CA -0.030 61.299 61.300 0.049 0.000 1.334 185 I CB -0.363 37.672 38.000 0.060 0.000 1.421 185 I HN 0.559 nan 8.210 nan 0.000 0.513 186 N N 4.418 123.141 118.700 0.039 0.000 2.593 186 N HA 0.229 4.959 4.740 -0.016 0.000 0.304 186 N C -0.198 175.331 175.510 0.031 0.000 1.296 186 N CA -0.819 52.252 53.050 0.036 0.000 0.950 186 N CB 0.740 39.250 38.487 0.038 0.000 1.127 186 N HN 0.314 nan 8.380 nan 0.000 0.587 187 D N -0.692 119.730 120.400 0.038 0.000 2.347 187 D HA -0.026 4.604 4.640 -0.016 0.000 0.215 187 D C 1.672 177.983 176.300 0.019 0.000 0.976 187 D CA 0.428 54.437 54.000 0.015 0.000 0.884 187 D CB -0.162 40.677 40.800 0.064 0.000 0.915 187 D HN 0.447 nan 8.370 nan 0.000 0.526 188 R N 0.891 121.460 120.500 0.115 0.000 2.115 188 R HA -0.096 4.235 4.340 -0.016 0.000 0.230 188 R C 0.710 177.113 176.300 0.170 0.000 1.111 188 R CA 0.971 57.204 56.100 0.222 0.000 0.976 188 R CB 0.124 30.505 30.300 0.135 0.000 0.870 188 R HN 0.108 nan 8.270 nan 0.000 0.445 189 D N 0.268 120.720 120.400 0.087 0.000 2.350 189 D HA -0.118 4.512 4.640 -0.016 0.000 0.216 189 D C 1.335 177.661 176.300 0.043 0.000 0.968 189 D CA 0.698 54.757 54.000 0.099 0.000 0.894 189 D CB 0.124 40.976 40.800 0.086 0.000 0.909 189 D HN 0.182 nan 8.370 nan 0.000 0.520 190 K N 0.089 120.419 120.400 -0.116 0.000 2.296 190 K HA -0.048 4.262 4.320 -0.016 0.000 0.200 190 K C 1.517 177.943 176.600 -0.289 0.000 1.048 190 K CA 0.636 56.774 56.287 -0.248 0.000 0.966 190 K CB 0.275 32.527 32.500 -0.414 0.000 0.754 190 K HN 0.379 nan 8.250 nan 0.000 0.466 191 H N -2.037 117.122 119.070 0.148 0.000 2.481 191 H HA 0.073 4.610 4.556 -0.032 0.000 0.291 191 H C 0.084 175.467 175.328 0.092 0.000 1.009 191 H CA 0.241 56.363 56.048 0.124 0.000 1.282 191 H CB 0.013 29.859 29.762 0.140 0.000 1.457 191 H HN -0.038 nan 8.280 nan 0.000 0.525 192 Y N 2.280 122.684 120.300 0.173 0.000 2.367 192 Y HA 0.042 4.601 4.550 0.014 0.000 0.342 192 Y C 0.771 176.738 175.900 0.112 0.000 0.979 192 Y CA -0.766 57.379 58.100 0.075 0.000 1.161 192 Y CB 0.348 38.828 38.460 0.033 0.000 1.155 192 Y HN 0.153 nan 8.280 nan 0.000 0.503 193 Y N 1.364 121.805 120.300 0.234 0.000 2.476 193 Y HA 0.294 4.837 4.550 -0.012 0.000 0.283 193 Y C -0.323 175.774 175.900 0.329 0.000 1.109 193 Y CA -0.698 57.530 58.100 0.212 0.000 1.246 193 Y CB 0.386 38.919 38.460 0.121 0.000 1.068 193 Y HN 0.301 nan 8.280 nan 0.000 0.552 194 F N 1.273 121.188 119.950 -0.058 0.000 2.722 194 F HA 0.499 5.020 4.527 -0.010 0.000 0.336 194 F C 0.230 176.116 175.800 0.143 0.000 1.216 194 F CA -1.754 56.297 58.000 0.085 0.000 1.065 194 F CB 0.892 39.960 39.000 0.114 0.000 1.325 194 F HN -0.002 nan 8.300 nan 0.000 0.524 195 K N 2.125 122.249 120.400 -0.460 0.000 1.902 195 K HA -0.284 4.026 4.320 -0.016 0.000 0.144 195 K C 0.158 176.768 176.600 0.018 0.000 0.912 195 K CA 2.582 58.657 56.287 -0.354 0.000 0.315 195 K CB -0.898 31.246 32.500 -0.593 0.000 0.723 195 K HN 0.852 nan 8.250 nan 0.000 0.785 196 D N -0.126 120.318 120.400 0.074 0.000 2.491 196 D HA 0.083 4.713 4.640 -0.016 0.000 0.228 196 D C -0.442 175.780 176.300 -0.130 0.000 1.183 196 D CA 0.106 54.188 54.000 0.136 0.000 0.827 196 D CB -0.041 40.731 40.800 -0.047 0.000 0.989 196 D HN 0.212 nan 8.370 nan 0.000 0.494 197 Y N 1.527 121.726 120.300 -0.168 0.000 2.335 197 Y HA 0.400 4.939 4.550 -0.018 0.000 0.339 197 Y C 1.129 176.526 175.900 -0.838 0.000 0.987 197 Y CA -0.542 57.252 58.100 -0.510 0.000 1.140 197 Y CB 1.103 39.130 38.460 -0.722 0.000 1.173 197 Y HN -0.070 nan 8.280 nan 0.000 0.486 198 K N 1.437 121.503 120.400 -0.557 0.000 2.132 198 K HA 0.862 5.172 4.320 -0.016 0.000 0.241 198 K C -1.060 175.554 176.600 0.024 0.000 1.000 198 K CA -0.676 55.315 56.287 -0.494 0.000 0.911 198 K CB 1.679 33.864 32.500 -0.524 0.000 1.093 198 K HN 0.581 nan 8.250 nan 0.000 0.460 199 V N 1.313 121.289 119.914 0.105 0.000 2.462 199 V HA 0.292 4.402 4.120 -0.016 0.000 0.288 199 V C -0.619 175.539 176.094 0.106 0.000 1.020 199 V CA -0.682 61.730 62.300 0.187 0.000 0.857 199 V CB 1.266 33.235 31.823 0.243 0.000 1.013 199 V HN 0.959 nan 8.190 nan 0.000 0.431 200 E N 4.167 124.408 120.200 0.069 0.000 2.417 200 E HA 0.094 4.434 4.350 -0.016 0.000 0.261 200 E C 1.324 177.954 176.600 0.050 0.000 1.000 200 E CA 0.943 57.371 56.400 0.047 0.000 0.919 200 E CB 1.462 31.179 29.700 0.028 0.000 0.955 200 E HN 0.987 nan 8.360 nan 0.000 0.455 201 S N 3.420 119.154 115.700 0.057 0.000 2.225 201 S HA -0.338 4.122 4.470 -0.016 0.000 0.410 201 S C 1.161 175.781 174.600 0.032 0.000 1.068 201 S CA 2.058 60.290 58.200 0.052 0.000 2.275 201 S CB -1.139 62.085 63.200 0.040 0.000 1.740 201 S HN 0.752 nan 8.310 nan 0.000 0.508 202 S N 0.000 115.711 115.700 0.019 0.000 2.498 202 S HA 0.000 4.460 4.470 -0.016 0.000 0.327 202 S CA 0.000 58.204 58.200 0.007 0.000 1.107 202 S CB 0.000 63.202 63.200 0.004 0.000 0.593 202 S HN 0.000 nan 8.310 nan 0.000 0.517