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 3f0p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLAPYILEL LTSVNRTNGT ADLLVPLLRE LAKGRPVSRT TLAGILDWPA DATA SEQUENCE ERVAAVLEQA TSTEYDKDGN IIGYGLTLRE TSYVFEIDDR RLYAWCALDT DATA SEQUENCE LIFPALIGRT ARVSSHCAAT GAPVSLTVSP SEIQAVEPAG MAVSLVLPQE DATA SEQUENCE AADVRQSFCC HVHFFASVPT AEDWASKHQG LEGLAIVSVH EAFGLGQEFN DATA SEQUENCE RHLLQTMS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.335 176.300 0.059 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.625 32.600 0.041 0.000 1.302 2 K N 2.902 123.353 120.400 0.086 0.000 2.363 2 K HA 0.400 4.719 4.320 -0.002 0.000 0.289 2 K C 0.841 177.545 176.600 0.172 0.000 1.063 2 K CA 0.061 56.411 56.287 0.105 0.000 0.967 2 K CB 0.958 33.514 32.500 0.094 0.000 0.987 2 K HN 0.293 nan 8.250 nan 0.000 0.473 3 L N 2.222 123.534 121.223 0.149 0.000 2.640 3 L HA 0.078 4.417 4.340 -0.002 0.000 0.230 3 L C 2.011 179.020 176.870 0.231 0.000 1.123 3 L CA 0.032 55.003 54.840 0.219 0.000 0.900 3 L CB 0.009 42.123 42.059 0.092 0.000 1.146 3 L HN 0.743 nan 8.230 nan 0.000 0.484 4 A N 1.603 124.501 122.820 0.130 0.000 1.917 4 A HA -0.131 4.188 4.320 -0.002 0.000 0.219 4 A C -0.156 177.445 177.584 0.029 0.000 1.182 4 A CA 1.712 53.782 52.037 0.056 0.000 0.633 4 A CB -1.562 17.454 19.000 0.026 0.000 0.819 4 A HN 0.257 nan 8.150 nan 0.000 0.448 5 P HA -0.137 nan 4.420 nan 0.000 0.217 5 P C 0.860 178.051 177.300 -0.182 0.000 1.150 5 P CA 1.161 64.178 63.100 -0.137 0.000 0.832 5 P CB -0.204 31.340 31.700 -0.261 0.000 0.787 6 Y N -0.823 119.475 120.300 -0.003 0.000 2.163 6 Y HA -0.131 4.418 4.550 -0.003 0.000 0.288 6 Y C 2.375 178.250 175.900 -0.041 0.000 1.136 6 Y CA 0.929 59.023 58.100 -0.011 0.000 1.147 6 Y CB -1.288 37.188 38.460 0.027 0.000 0.987 6 Y HN -0.137 nan 8.280 nan 0.000 0.509 7 I N -0.662 119.994 120.570 0.144 0.000 2.163 7 I HA -0.300 3.869 4.170 -0.002 0.000 0.243 7 I C 2.362 178.496 176.117 0.028 0.000 1.085 7 I CA 1.155 62.511 61.300 0.094 0.000 1.347 7 I CB -0.507 37.486 38.000 -0.011 0.000 1.044 7 I HN 0.216 nan 8.210 nan 0.000 0.408 8 L N 0.843 122.044 121.223 -0.036 0.000 2.012 8 L HA -0.220 4.119 4.340 -0.002 0.000 0.210 8 L C 2.446 179.297 176.870 -0.032 0.000 1.073 8 L CA 2.003 56.813 54.840 -0.051 0.000 0.748 8 L CB -0.716 41.308 42.059 -0.059 0.000 0.891 8 L HN 0.166 nan 8.230 nan 0.000 0.431 9 E N -0.624 119.544 120.200 -0.054 0.000 2.152 9 E HA -0.150 4.198 4.350 -0.002 0.000 0.192 9 E C 2.186 178.739 176.600 -0.078 0.000 0.983 9 E CA 0.998 57.357 56.400 -0.069 0.000 0.818 9 E CB -0.443 29.196 29.700 -0.101 0.000 0.758 9 E HN 0.420 nan 8.360 nan 0.000 0.467 10 L N 0.643 121.809 121.223 -0.095 0.000 2.072 10 L HA -0.058 4.281 4.340 -0.002 0.000 0.205 10 L C 2.223 179.166 176.870 0.121 0.000 1.079 10 L CA 1.158 55.908 54.840 -0.150 0.000 0.752 10 L CB -0.467 41.383 42.059 -0.349 0.000 0.906 10 L HN 0.048 nan 8.230 nan 0.000 0.436 11 L N -1.212 120.148 121.223 0.229 0.000 2.079 11 L HA -0.238 4.100 4.340 -0.002 0.000 0.210 11 L C 2.279 179.202 176.870 0.089 0.000 1.081 11 L CA 1.802 56.752 54.840 0.183 0.000 0.752 11 L CB -0.895 41.191 42.059 0.045 0.000 0.896 11 L HN 0.282 nan 8.230 nan 0.000 0.433 12 T N -1.831 112.749 114.554 0.043 0.000 2.777 12 T HA -0.179 4.170 4.350 -0.002 0.000 0.266 12 T C 2.118 176.837 174.700 0.033 0.000 1.040 12 T CA 1.575 63.690 62.100 0.026 0.000 1.141 12 T CB -0.097 68.772 68.868 0.003 0.000 0.868 12 T HN 0.281 nan 8.240 nan 0.000 0.444 13 S N 0.311 116.023 115.700 0.020 0.000 2.402 13 S HA -0.062 4.406 4.470 -0.002 0.000 0.229 13 S C 2.050 176.687 174.600 0.062 0.000 1.021 13 S CA 0.812 59.023 58.200 0.019 0.000 0.974 13 S CB -0.318 62.862 63.200 -0.032 0.000 0.800 13 S HN 0.288 nan 8.310 nan 0.000 0.484 14 V N 1.576 121.552 119.914 0.103 0.000 2.446 14 V HA 0.098 4.217 4.120 -0.002 0.000 0.244 14 V C 1.309 177.500 176.094 0.161 0.000 1.039 14 V CA 1.045 63.447 62.300 0.171 0.000 1.045 14 V CB -0.650 31.341 31.823 0.281 0.000 0.681 14 V HN 0.536 nan 8.190 nan 0.000 0.459 15 N N 0.843 119.616 118.700 0.121 0.000 3.083 15 N HA 0.130 4.868 4.740 -0.002 0.000 0.260 15 N C 1.003 176.558 175.510 0.075 0.000 1.163 15 N CA -0.278 52.829 53.050 0.094 0.000 1.060 15 N CB 0.181 38.705 38.487 0.061 0.000 1.345 15 N HN 0.306 nan 8.380 nan 0.000 0.515 16 R N 0.271 120.823 120.500 0.086 0.000 2.265 16 R HA 0.067 4.406 4.340 -0.002 0.000 0.194 16 R C 0.328 176.663 176.300 0.058 0.000 0.931 16 R CA 0.506 56.646 56.100 0.066 0.000 1.032 16 R CB 0.448 30.789 30.300 0.069 0.000 0.980 16 R HN 0.420 nan 8.270 nan 0.000 0.497 17 T N -1.627 112.968 114.554 0.068 0.000 2.841 17 T HA 0.300 4.649 4.350 -0.002 0.000 0.296 17 T C -0.615 174.114 174.700 0.049 0.000 1.166 17 T CA -1.070 61.060 62.100 0.050 0.000 1.007 17 T CB 1.626 70.526 68.868 0.053 0.000 1.253 17 T HN -0.168 nan 8.240 nan 0.000 0.511 18 N N 0.658 119.370 118.700 0.019 0.000 2.468 18 N HA 0.411 5.149 4.740 -0.002 0.000 0.265 18 N C 1.430 176.955 175.510 0.026 0.000 1.199 18 N CA 1.431 54.487 53.050 0.009 0.000 0.928 18 N CB 0.700 39.166 38.487 -0.034 0.000 1.059 18 N HN 1.292 nan 8.380 nan 0.000 0.467 19 G N 1.303 110.162 108.800 0.099 0.000 2.194 19 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.236 19 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.236 19 G C 1.169 176.262 174.900 0.321 0.000 0.987 19 G CA 0.495 45.759 45.100 0.273 0.000 0.635 19 G HN 0.522 nan 8.290 nan 0.000 0.520 20 T N 1.079 115.747 114.554 0.189 0.000 2.652 20 T HA 0.039 4.387 4.350 -0.002 0.000 0.267 20 T C 2.773 177.528 174.700 0.092 0.000 1.039 20 T CA 2.765 64.960 62.100 0.158 0.000 1.153 20 T CB -0.435 68.522 68.868 0.150 0.000 0.863 20 T HN 1.221 nan 8.240 nan 0.000 0.428 21 A N 1.669 124.532 122.820 0.072 0.000 1.930 21 A HA -0.122 4.197 4.320 -0.002 0.000 0.217 21 A C 2.104 179.685 177.584 -0.005 0.000 1.175 21 A CA 1.587 53.635 52.037 0.019 0.000 0.627 21 A CB -0.593 18.409 19.000 0.004 0.000 0.815 21 A HN 0.350 nan 8.150 nan 0.000 0.443 22 D N -0.297 120.135 120.400 0.053 0.000 2.149 22 D HA -0.155 4.484 4.640 -0.002 0.000 0.198 22 D C 1.858 178.070 176.300 -0.147 0.000 0.990 22 D CA 1.381 55.395 54.000 0.023 0.000 0.839 22 D CB -0.252 40.687 40.800 0.231 0.000 0.948 22 D HN 0.488 nan 8.370 nan 0.000 0.460 23 L N 0.024 121.167 121.223 -0.134 0.000 2.162 23 L HA -0.043 4.295 4.340 -0.002 0.000 0.205 23 L C 2.130 178.827 176.870 -0.290 0.000 1.086 23 L CA 0.503 55.170 54.840 -0.289 0.000 0.778 23 L CB -0.049 41.920 42.059 -0.151 0.000 0.928 23 L HN -0.037 nan 8.230 nan 0.000 0.446 24 L N -0.569 120.502 121.223 -0.254 0.000 2.046 24 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 24 L C 2.270 178.958 176.870 -0.303 0.000 1.077 24 L CA 1.916 56.534 54.840 -0.370 0.000 0.747 24 L CB -0.640 41.273 42.059 -0.243 0.000 0.896 24 L HN 0.088 nan 8.230 nan 0.000 0.432 25 V N 0.472 120.267 119.914 -0.197 0.000 2.270 25 V HA -0.153 3.965 4.120 -0.002 0.000 0.245 25 V C -0.050 175.935 176.094 -0.182 0.000 1.043 25 V CA 2.119 64.323 62.300 -0.160 0.000 1.014 25 V CB -1.946 29.818 31.823 -0.100 0.000 0.645 25 V HN 0.357 nan 8.190 nan 0.000 0.447 26 P HA -0.139 nan 4.420 nan 0.000 0.217 26 P C 1.906 179.079 177.300 -0.211 0.000 1.150 26 P CA 1.099 64.083 63.100 -0.193 0.000 0.832 26 P CB -0.073 31.490 31.700 -0.230 0.000 0.787 27 L N -0.763 120.299 121.223 -0.267 0.000 2.017 27 L HA -0.131 4.207 4.340 -0.002 0.000 0.208 27 L C 2.183 178.883 176.870 -0.284 0.000 1.073 27 L CA 1.805 56.474 54.840 -0.285 0.000 0.745 27 L CB -1.473 40.350 42.059 -0.392 0.000 0.894 27 L HN -0.134 nan 8.230 nan 0.000 0.432 28 L N -0.798 120.226 121.223 -0.332 0.000 2.083 28 L HA -0.196 4.143 4.340 -0.002 0.000 0.209 28 L C 2.759 179.495 176.870 -0.222 0.000 1.083 28 L CA 1.293 55.921 54.840 -0.354 0.000 0.752 28 L CB -0.509 41.294 42.059 -0.426 0.000 0.899 28 L HN 0.256 nan 8.230 nan 0.000 0.433 29 R N -0.489 119.912 120.500 -0.165 0.000 2.092 29 R HA -0.119 4.220 4.340 -0.002 0.000 0.231 29 R C 2.166 178.412 176.300 -0.091 0.000 1.119 29 R CA 0.853 56.892 56.100 -0.102 0.000 0.970 29 R CB -0.176 30.072 30.300 -0.086 0.000 0.864 29 R HN 0.339 nan 8.270 nan 0.000 0.440 30 E N 0.952 121.084 120.200 -0.113 0.000 2.072 30 E HA -0.095 4.254 4.350 -0.002 0.000 0.190 30 E C 2.151 178.701 176.600 -0.083 0.000 0.982 30 E CA 0.821 57.166 56.400 -0.091 0.000 0.803 30 E CB -0.095 29.545 29.700 -0.100 0.000 0.755 30 E HN 0.309 nan 8.360 nan 0.000 0.453 31 L N 0.609 121.763 121.223 -0.115 0.000 2.083 31 L HA -0.130 4.209 4.340 -0.002 0.000 0.209 31 L C 2.372 179.204 176.870 -0.064 0.000 1.083 31 L CA 1.059 55.838 54.840 -0.102 0.000 0.752 31 L CB -0.427 41.532 42.059 -0.166 0.000 0.899 31 L HN 0.041 nan 8.230 nan 0.000 0.433 32 A N -0.264 122.520 122.820 -0.060 0.000 2.178 32 A HA -0.175 4.144 4.320 -0.002 0.000 0.218 32 A C 2.130 179.720 177.584 0.009 0.000 1.157 32 A CA 1.200 53.240 52.037 0.006 0.000 0.689 32 A CB -0.347 18.675 19.000 0.036 0.000 0.787 32 A HN 0.360 nan 8.150 nan 0.000 0.465 33 K N -1.460 118.933 120.400 -0.012 0.000 2.432 33 K HA 0.157 4.476 4.320 -0.002 0.000 0.196 33 K C 1.174 177.773 176.600 -0.001 0.000 1.038 33 K CA 0.515 56.797 56.287 -0.008 0.000 0.986 33 K CB -0.088 32.402 32.500 -0.017 0.000 0.782 33 K HN 0.651 nan 8.250 nan 0.000 0.485 34 G N 1.623 110.425 108.800 0.003 0.000 2.157 34 G HA2 -0.261 3.697 3.960 -0.002 0.000 0.239 34 G HA3 -0.261 3.697 3.960 -0.002 0.000 0.239 34 G C -0.197 174.715 174.900 0.019 0.000 0.982 34 G CA -0.171 44.938 45.100 0.015 0.000 0.650 34 G HN 0.242 nan 8.290 nan 0.000 0.527 35 R N 0.044 120.550 120.500 0.009 0.000 2.807 35 R HA 0.547 4.885 4.340 -0.002 0.000 0.276 35 R C -2.697 173.609 176.300 0.010 0.000 0.979 35 R CA -2.078 54.030 56.100 0.014 0.000 0.928 35 R CB 1.636 31.941 30.300 0.009 0.000 1.191 35 R HN 0.008 nan 8.270 nan 0.000 0.471 36 P HA 0.003 nan 4.420 nan 0.000 0.268 36 P C -0.913 176.394 177.300 0.012 0.000 1.208 36 P CA -0.140 62.973 63.100 0.022 0.000 0.777 36 P CB 0.542 32.267 31.700 0.042 0.000 0.875 37 V N 2.030 121.948 119.914 0.007 0.000 2.384 37 V HA 0.313 4.432 4.120 -0.002 0.000 0.287 37 V C 0.425 176.534 176.094 0.025 0.000 1.020 37 V CA -0.526 61.771 62.300 -0.004 0.000 0.850 37 V CB 1.273 33.072 31.823 -0.040 0.000 0.987 37 V HN 0.659 nan 8.190 nan 0.000 0.436 38 S N 4.898 120.613 115.700 0.024 0.000 2.610 38 S HA 0.400 4.869 4.470 -0.002 0.000 0.273 38 S C 0.966 175.590 174.600 0.039 0.000 1.274 38 S CA -0.681 57.546 58.200 0.045 0.000 1.023 38 S CB 1.250 64.471 63.200 0.034 0.000 0.962 38 S HN 0.646 nan 8.310 nan 0.000 0.523 39 R N 0.555 121.094 120.500 0.065 0.000 2.127 39 R HA -0.087 4.252 4.340 -0.002 0.000 0.238 39 R C 2.400 178.722 176.300 0.036 0.000 1.134 39 R CA 1.819 57.956 56.100 0.062 0.000 0.975 39 R CB -1.157 29.197 30.300 0.090 0.000 0.865 39 R HN 0.957 nan 8.270 nan 0.000 0.447 40 T N -2.028 112.545 114.554 0.031 0.000 2.867 40 T HA -0.085 4.264 4.350 -0.002 0.000 0.268 40 T C 1.952 176.652 174.700 0.000 0.000 1.057 40 T CA 1.627 63.740 62.100 0.022 0.000 1.136 40 T CB -0.417 68.464 68.868 0.022 0.000 0.874 40 T HN 0.079 nan 8.240 nan 0.000 0.466 41 T N 2.356 116.905 114.554 -0.009 0.000 2.708 41 T HA 0.106 4.454 4.350 -0.002 0.000 0.266 41 T C 1.881 176.545 174.700 -0.061 0.000 1.037 41 T CA 1.183 63.265 62.100 -0.030 0.000 1.146 41 T CB -0.501 68.349 68.868 -0.030 0.000 0.865 41 T HN 0.301 nan 8.240 nan 0.000 0.435 42 L N 0.674 121.854 121.223 -0.072 0.000 2.046 42 L HA -0.081 4.258 4.340 -0.002 0.000 0.208 42 L C 3.053 179.826 176.870 -0.162 0.000 1.077 42 L CA 1.124 55.881 54.840 -0.138 0.000 0.747 42 L CB -0.706 41.272 42.059 -0.136 0.000 0.896 42 L HN 0.242 nan 8.230 nan 0.000 0.432 43 A N 0.478 123.258 122.820 -0.067 0.000 1.883 43 A HA -0.181 4.138 4.320 -0.002 0.000 0.217 43 A C 2.405 179.968 177.584 -0.037 0.000 1.186 43 A CA 1.963 53.993 52.037 -0.012 0.000 0.624 43 A CB -1.341 17.692 19.000 0.056 0.000 0.822 43 A HN 0.450 nan 8.150 nan 0.000 0.444 44 G N -0.188 108.590 108.800 -0.038 0.000 2.418 44 G HA2 -0.176 3.782 3.960 -0.002 0.000 0.217 44 G HA3 -0.176 3.782 3.960 -0.002 0.000 0.217 44 G C 1.520 176.379 174.900 -0.068 0.000 1.158 44 G CA 1.116 46.195 45.100 -0.035 0.000 0.771 44 G HN 0.494 nan 8.290 nan 0.000 0.545 45 I N 0.094 120.597 120.570 -0.111 0.000 2.315 45 I HA -0.062 4.106 4.170 -0.002 0.000 0.248 45 I C 2.440 178.447 176.117 -0.184 0.000 1.117 45 I CA 0.742 61.961 61.300 -0.136 0.000 1.404 45 I CB -0.060 37.846 38.000 -0.157 0.000 1.071 45 I HN 0.115 nan 8.210 nan 0.000 0.419 46 L N -0.369 120.676 121.223 -0.296 0.000 2.446 46 L HA 0.027 4.366 4.340 -0.002 0.000 0.219 46 L C -0.049 176.716 176.870 -0.176 0.000 1.116 46 L CA 0.334 54.892 54.840 -0.470 0.000 0.844 46 L CB -0.248 41.062 42.059 -1.248 0.000 0.970 46 L HN 0.216 nan 8.230 nan 0.000 0.457 47 D N -1.584 118.797 120.400 -0.032 0.000 2.835 47 D HA -0.180 4.459 4.640 -0.002 0.000 0.230 47 D C -0.910 175.598 176.300 0.345 0.000 1.130 47 D CA 0.525 54.599 54.000 0.123 0.000 0.738 47 D CB -0.745 40.125 40.800 0.116 0.000 1.090 47 D HN 0.172 nan 8.370 nan 0.000 0.433 48 W N 0.316 121.614 121.300 -0.003 0.000 2.578 48 W HA 0.475 5.134 4.660 -0.003 0.000 0.346 48 W C -1.942 174.578 176.519 0.003 0.000 1.075 48 W CA -2.554 54.791 57.345 -0.000 0.000 1.233 48 W CB -0.217 29.243 29.460 0.000 0.000 1.358 48 W HN -0.207 nan 8.180 nan 0.000 0.574 49 P HA 0.108 nan 4.420 nan 0.000 0.268 49 P C 0.320 177.717 177.300 0.160 0.000 1.205 49 P CA 0.214 63.393 63.100 0.131 0.000 0.771 49 P CB 0.862 32.600 31.700 0.063 0.000 0.858 50 A N 3.281 126.172 122.820 0.117 0.000 2.019 50 A HA -0.187 4.131 4.320 -0.002 0.000 0.219 50 A C 2.010 179.661 177.584 0.111 0.000 1.164 50 A CA 1.220 53.325 52.037 0.114 0.000 0.644 50 A CB -0.801 18.245 19.000 0.076 0.000 0.805 50 A HN 0.572 nan 8.150 nan 0.000 0.449 51 E N -0.293 119.956 120.200 0.083 0.000 2.049 51 E HA -0.263 4.085 4.350 -0.002 0.000 0.198 51 E C 2.208 178.853 176.600 0.075 0.000 1.007 51 E CA 1.579 58.015 56.400 0.061 0.000 0.809 51 E CB -0.304 29.416 29.700 0.033 0.000 0.749 51 E HN 0.709 nan 8.360 nan 0.000 0.450 52 R N 0.812 121.359 120.500 0.079 0.000 2.073 52 R HA -0.126 4.213 4.340 -0.002 0.000 0.234 52 R C 2.470 178.897 176.300 0.212 0.000 1.134 52 R CA 1.254 57.387 56.100 0.055 0.000 0.952 52 R CB -0.213 30.036 30.300 -0.084 0.000 0.850 52 R HN -0.016 nan 8.270 nan 0.000 0.433 53 V N 1.123 121.246 119.914 0.349 0.000 2.324 53 V HA -0.309 3.810 4.120 -0.002 0.000 0.250 53 V C 2.465 178.694 176.094 0.224 0.000 1.060 53 V CA 2.085 64.588 62.300 0.338 0.000 1.042 53 V CB -0.864 31.092 31.823 0.221 0.000 0.650 53 V HN 0.588 nan 8.190 nan 0.000 0.450 54 A N -0.250 122.668 122.820 0.165 0.000 1.902 54 A HA -0.074 4.245 4.320 -0.002 0.000 0.217 54 A C 2.416 180.076 177.584 0.126 0.000 1.181 54 A CA 2.026 54.142 52.037 0.133 0.000 0.623 54 A CB -0.737 18.315 19.000 0.088 0.000 0.818 54 A HN 0.588 nan 8.150 nan 0.000 0.443 55 A N -0.607 122.277 122.820 0.106 0.000 1.930 55 A HA 0.032 4.351 4.320 -0.002 0.000 0.217 55 A C 2.216 179.866 177.584 0.109 0.000 1.175 55 A CA 1.684 53.770 52.037 0.082 0.000 0.627 55 A CB -0.859 18.166 19.000 0.041 0.000 0.815 55 A HN 0.361 nan 8.150 nan 0.000 0.443 56 V N 0.081 120.086 119.914 0.152 0.000 2.343 56 V HA -0.250 3.869 4.120 -0.002 0.000 0.247 56 V C 2.542 178.763 176.094 0.211 0.000 1.051 56 V CA 1.971 64.385 62.300 0.189 0.000 1.036 56 V CB -0.703 31.286 31.823 0.277 0.000 0.654 56 V HN 0.571 nan 8.190 nan 0.000 0.451 57 L N -0.289 121.071 121.223 0.229 0.000 2.141 57 L HA -0.172 4.167 4.340 -0.002 0.000 0.209 57 L C 2.548 179.550 176.870 0.219 0.000 1.094 57 L CA 1.639 56.640 54.840 0.268 0.000 0.763 57 L CB -0.506 41.736 42.059 0.304 0.000 0.908 57 L HN 0.418 nan 8.230 nan 0.000 0.437 58 E N -0.193 120.107 120.200 0.167 0.000 2.153 58 E HA -0.239 4.109 4.350 -0.002 0.000 0.194 58 E C 2.039 178.701 176.600 0.103 0.000 0.988 58 E CA 0.935 57.409 56.400 0.123 0.000 0.811 58 E CB 0.222 29.973 29.700 0.085 0.000 0.746 58 E HN 0.432 nan 8.360 nan 0.000 0.466 59 Q N -0.438 119.426 119.800 0.106 0.000 2.378 59 Q HA 0.040 4.379 4.340 -0.002 0.000 0.205 59 Q C 0.418 176.469 176.000 0.085 0.000 0.954 59 Q CA 0.823 56.678 55.803 0.087 0.000 0.901 59 Q CB 0.302 29.093 28.738 0.088 0.000 0.981 59 Q HN 0.197 nan 8.270 nan 0.000 0.483 60 A N 1.232 124.115 122.820 0.105 0.000 3.015 60 A HA 0.252 4.570 4.320 -0.002 0.000 0.293 60 A C 1.001 178.603 177.584 0.030 0.000 1.572 60 A CA -0.240 51.821 52.037 0.041 0.000 1.274 60 A CB -0.165 18.843 19.000 0.014 0.000 1.156 60 A HN 0.064 nan 8.150 nan 0.000 0.562 61 T N 0.683 115.255 114.554 0.031 0.000 2.849 61 T HA -0.151 4.198 4.350 -0.002 0.000 0.270 61 T C 2.128 176.836 174.700 0.013 0.000 1.066 61 T CA 2.212 64.332 62.100 0.035 0.000 1.130 61 T CB -0.096 68.783 68.868 0.018 0.000 0.864 61 T HN 0.870 nan 8.240 nan 0.000 0.481 62 S N 0.430 116.112 115.700 -0.029 0.000 2.562 62 S HA 0.044 4.513 4.470 -0.002 0.000 0.221 62 S C 0.929 175.542 174.600 0.021 0.000 0.975 62 S CA -0.196 57.946 58.200 -0.096 0.000 0.918 62 S CB -0.504 62.544 63.200 -0.253 0.000 0.772 62 S HN 0.303 nan 8.310 nan 0.000 0.531 63 T N 3.612 118.193 114.554 0.045 0.000 2.908 63 T HA 0.080 4.428 4.350 -0.002 0.000 0.301 63 T C -0.037 174.631 174.700 -0.054 0.000 1.019 63 T CA 0.476 62.575 62.100 -0.003 0.000 1.152 63 T CB 0.284 69.098 68.868 -0.090 0.000 0.966 63 T HN 0.448 nan 8.240 nan 0.000 0.540 64 E N 1.765 121.932 120.200 -0.055 0.000 2.216 64 E HA 0.409 4.758 4.350 -0.002 0.000 0.279 64 E C -0.985 175.439 176.600 -0.293 0.000 0.997 64 E CA -0.520 55.858 56.400 -0.038 0.000 0.817 64 E CB 1.013 30.785 29.700 0.120 0.000 1.096 64 E HN 0.565 nan 8.360 nan 0.000 0.393 65 Y N 0.882 121.237 120.300 0.092 0.000 2.562 65 Y HA 0.204 4.752 4.550 -0.003 0.000 0.343 65 Y C 0.287 176.224 175.900 0.060 0.000 1.025 65 Y CA -1.067 57.077 58.100 0.073 0.000 1.082 65 Y CB 1.255 39.751 38.460 0.060 0.000 1.264 65 Y HN 0.551 nan 8.280 nan 0.000 0.478 66 D N -0.389 120.140 120.400 0.215 0.000 2.529 66 D HA 0.155 4.793 4.640 -0.002 0.000 0.273 66 D C 0.593 176.963 176.300 0.118 0.000 1.197 66 D CA -0.796 53.285 54.000 0.135 0.000 1.070 66 D CB 0.578 41.437 40.800 0.098 0.000 1.134 66 D HN 0.612 nan 8.370 nan 0.000 0.590 67 K N -1.015 119.433 120.400 0.079 0.000 2.360 67 K HA -0.112 4.207 4.320 -0.002 0.000 0.201 67 K C 0.064 176.695 176.600 0.051 0.000 1.046 67 K CA 1.096 57.418 56.287 0.058 0.000 0.945 67 K CB -0.155 32.371 32.500 0.044 0.000 0.750 67 K HN 0.180 nan 8.250 nan 0.000 0.464 68 D N 0.389 120.826 120.400 0.062 0.000 2.339 68 D HA 0.067 4.706 4.640 -0.002 0.000 0.217 68 D C 0.987 177.323 176.300 0.059 0.000 1.050 68 D CA 0.889 54.921 54.000 0.053 0.000 0.856 68 D CB 0.744 41.576 40.800 0.052 0.000 0.922 68 D HN 0.511 nan 8.370 nan 0.000 0.518 69 G N 1.191 110.041 108.800 0.084 0.000 2.159 69 G HA2 -0.294 3.664 3.960 -0.002 0.000 0.256 69 G HA3 -0.294 3.664 3.960 -0.002 0.000 0.256 69 G C 0.139 175.162 174.900 0.205 0.000 0.977 69 G CA -0.106 45.041 45.100 0.078 0.000 0.652 69 G HN 0.364 nan 8.290 nan 0.000 0.531 70 N N -0.502 118.320 118.700 0.205 0.000 2.493 70 N HA 0.574 5.312 4.740 -0.002 0.000 0.275 70 N C 0.409 176.063 175.510 0.240 0.000 1.186 70 N CA -0.667 52.506 53.050 0.204 0.000 0.978 70 N CB 0.963 39.515 38.487 0.108 0.000 1.184 70 N HN 0.230 nan 8.380 nan 0.000 0.487 71 I N 2.095 122.744 120.570 0.133 0.000 2.471 71 I HA 0.037 4.206 4.170 -0.002 0.000 0.286 71 I C 1.179 177.269 176.117 -0.045 0.000 1.079 71 I CA 0.287 61.545 61.300 -0.069 0.000 1.398 71 I CB 0.309 38.265 38.000 -0.074 0.000 1.403 71 I HN 0.620 nan 8.210 nan 0.000 0.530 72 I N 2.027 122.557 120.570 -0.066 0.000 4.403 72 I HA 0.541 4.710 4.170 -0.002 0.000 0.331 72 I C 0.628 176.746 176.117 0.002 0.000 1.327 72 I CA -0.148 61.149 61.300 -0.004 0.000 1.175 72 I CB 0.730 38.757 38.000 0.045 0.000 1.165 72 I HN 0.519 nan 8.210 nan 0.000 0.413 73 G N 0.907 109.697 108.800 -0.018 0.000 2.739 73 G HA2 0.514 4.473 3.960 -0.002 0.000 0.292 73 G HA3 0.514 4.473 3.960 -0.002 0.000 0.292 73 G C -2.115 172.767 174.900 -0.029 0.000 1.444 73 G CA -0.341 44.772 45.100 0.022 0.000 1.144 73 G HN 0.199 nan 8.290 nan 0.000 0.550 74 Y N 2.646 122.626 120.300 -0.533 0.000 2.477 74 Y HA 0.409 4.958 4.550 -0.001 0.000 0.332 74 Y C 1.027 176.274 175.900 -1.087 0.000 1.151 74 Y CA 0.339 58.021 58.100 -0.697 0.000 1.349 74 Y CB 0.655 38.903 38.460 -0.352 0.000 1.108 74 Y HN 1.468 nan 8.280 nan 0.000 0.567 75 G N 2.375 109.993 108.800 -1.970 0.000 4.039 75 G HA2 -0.376 3.582 3.960 -0.002 0.000 0.220 75 G HA3 -0.376 3.582 3.960 -0.002 0.000 0.220 75 G C -0.533 173.935 174.900 -0.721 0.000 1.391 75 G CA 0.361 44.840 45.100 -1.036 0.000 0.920 75 G HN 0.604 nan 8.290 nan 0.000 0.599 76 L N 2.032 122.778 121.223 -0.795 0.000 2.326 76 L HA 0.801 5.139 4.340 -0.002 0.000 0.278 76 L C 0.380 177.028 176.870 -0.370 0.000 1.092 76 L CA 0.831 55.344 54.840 -0.546 0.000 0.810 76 L CB 1.721 43.352 42.059 -0.715 0.000 1.153 76 L HN 0.642 nan 8.230 nan 0.000 0.439 77 T N 4.148 118.637 114.554 -0.109 0.000 2.900 77 T HA 0.425 4.774 4.350 -0.002 0.000 0.303 77 T C 0.696 175.514 174.700 0.196 0.000 1.142 77 T CA -0.608 61.522 62.100 0.050 0.000 1.007 77 T CB 0.827 69.819 68.868 0.205 0.000 1.156 77 T HN 0.565 nan 8.240 nan 0.000 0.490 78 L N 1.462 122.789 121.223 0.173 0.000 2.558 78 L HA 0.381 4.720 4.340 -0.002 0.000 0.225 78 L C 1.525 178.555 176.870 0.266 0.000 1.128 78 L CA 0.115 55.092 54.840 0.229 0.000 0.868 78 L CB -0.091 42.047 42.059 0.131 0.000 1.006 78 L HN 0.349 nan 8.230 nan 0.000 0.454 79 R N 1.975 122.585 120.500 0.184 0.000 2.254 79 R HA 0.123 4.462 4.340 -0.002 0.000 0.318 79 R C 0.055 176.226 176.300 -0.215 0.000 1.031 79 R CA -0.395 55.726 56.100 0.036 0.000 0.905 79 R CB 0.854 31.193 30.300 0.065 0.000 1.050 79 R HN 0.065 nan 8.270 nan 0.000 0.456 80 E N 2.707 122.573 120.200 -0.556 0.000 2.652 80 E HA -0.092 4.257 4.350 -0.002 0.000 0.255 80 E C -0.615 175.654 176.600 -0.552 0.000 0.952 80 E CA 0.641 56.345 56.400 -1.160 0.000 0.947 80 E CB 0.585 29.905 29.700 -0.634 0.000 0.912 80 E HN 0.682 nan 8.360 nan 0.000 0.489 81 T N 0.363 114.649 114.554 -0.447 0.000 2.742 81 T HA 0.287 4.636 4.350 -0.002 0.000 0.282 81 T C 0.715 175.426 174.700 0.018 0.000 1.025 81 T CA -0.461 61.624 62.100 -0.025 0.000 1.020 81 T CB 1.317 70.336 68.868 0.252 0.000 1.317 81 T HN 0.222 nan 8.240 nan 0.000 0.538 82 S N -0.416 115.234 115.700 -0.083 0.000 2.555 82 S HA 0.132 4.600 4.470 -0.002 0.000 0.230 82 S C -0.606 173.731 174.600 -0.440 0.000 0.978 82 S CA 0.341 58.352 58.200 -0.317 0.000 0.934 82 S CB -0.659 62.207 63.200 -0.555 0.000 0.766 82 S HN 0.600 nan 8.310 nan 0.000 0.533 83 Y N 0.890 121.356 120.300 0.277 0.000 2.464 83 Y HA 0.469 5.018 4.550 -0.002 0.000 0.326 83 Y C -0.172 175.942 175.900 0.358 0.000 0.969 83 Y CA -1.019 57.262 58.100 0.301 0.000 1.270 83 Y CB 0.473 39.097 38.460 0.273 0.000 1.103 83 Y HN -0.222 nan 8.280 nan 0.000 0.491 84 V N 4.493 124.616 119.914 0.349 0.000 2.546 84 V HA 0.212 4.330 4.120 -0.002 0.000 0.284 84 V C -0.621 175.597 176.094 0.206 0.000 1.050 84 V CA -0.517 61.895 62.300 0.187 0.000 0.981 84 V CB 1.046 32.909 31.823 0.067 0.000 0.990 84 V HN 0.609 nan 8.190 nan 0.000 0.474 85 F N 4.028 123.947 119.950 -0.052 0.000 2.716 85 F HA 0.477 5.002 4.527 -0.002 0.000 0.354 85 F C -0.020 175.743 175.800 -0.061 0.000 1.168 85 F CA -0.343 57.660 58.000 0.005 0.000 1.045 85 F CB 1.136 40.192 39.000 0.092 0.000 1.311 85 F HN 0.540 nan 8.300 nan 0.000 0.477 86 E N 6.800 126.835 120.200 -0.274 0.000 2.151 86 E HA 0.450 4.798 4.350 -0.002 0.000 0.275 86 E C -0.893 175.552 176.600 -0.258 0.000 0.936 86 E CA -0.812 55.469 56.400 -0.198 0.000 0.777 86 E CB 2.391 31.999 29.700 -0.154 0.000 1.108 86 E HN 0.358 nan 8.360 nan 0.000 0.401 87 I N 3.877 124.366 120.570 -0.135 0.000 2.382 87 I HA 0.134 4.303 4.170 -0.002 0.000 0.285 87 I C 0.378 176.456 176.117 -0.065 0.000 1.007 87 I CA -0.176 61.062 61.300 -0.103 0.000 1.142 87 I CB 0.487 38.477 38.000 -0.016 0.000 1.289 87 I HN 0.589 nan 8.210 nan 0.000 0.453 88 D N 4.257 124.615 120.400 -0.071 0.000 3.771 88 D HA -0.286 4.353 4.640 -0.002 0.000 0.145 88 D C 0.832 177.103 176.300 -0.049 0.000 0.892 88 D CA 2.201 56.170 54.000 -0.052 0.000 1.080 88 D CB -0.322 40.457 40.800 -0.035 0.000 0.498 88 D HN 0.758 nan 8.370 nan 0.000 0.499 89 D N 0.981 121.360 120.400 -0.034 0.000 2.336 89 D HA -0.001 4.638 4.640 -0.002 0.000 0.228 89 D C 0.094 176.378 176.300 -0.026 0.000 1.120 89 D CA 0.234 54.216 54.000 -0.029 0.000 0.839 89 D CB 0.002 40.790 40.800 -0.020 0.000 0.932 89 D HN 0.090 nan 8.370 nan 0.000 0.509 90 R N 1.201 121.683 120.500 -0.030 0.000 2.343 90 R HA 0.329 4.668 4.340 -0.002 0.000 0.320 90 R C -0.233 176.042 176.300 -0.042 0.000 0.956 90 R CA -0.627 55.459 56.100 -0.023 0.000 0.836 90 R CB 1.815 32.112 30.300 -0.006 0.000 1.151 90 R HN 0.109 nan 8.270 nan 0.000 0.450 91 R N 4.751 125.215 120.500 -0.061 0.000 2.210 91 R HA 0.340 4.679 4.340 -0.002 0.000 0.338 91 R C -0.460 175.721 176.300 -0.197 0.000 1.062 91 R CA -0.104 55.911 56.100 -0.140 0.000 0.902 91 R CB 0.237 30.444 30.300 -0.155 0.000 1.050 91 R HN 0.470 nan 8.270 nan 0.000 0.461 92 L N 3.738 124.848 121.223 -0.189 0.000 2.267 92 L HA 0.636 4.975 4.340 -0.002 0.000 0.264 92 L C -0.874 175.790 176.870 -0.343 0.000 1.021 92 L CA -1.272 53.492 54.840 -0.127 0.000 0.861 92 L CB 0.951 43.078 42.059 0.114 0.000 1.443 92 L HN 0.468 nan 8.230 nan 0.000 0.475 93 Y N -0.841 119.572 120.300 0.188 0.000 2.638 93 Y HA 0.785 5.335 4.550 0.001 0.000 0.339 93 Y C -0.147 175.855 175.900 0.169 0.000 1.084 93 Y CA -0.907 57.327 58.100 0.223 0.000 1.068 93 Y CB 2.098 40.680 38.460 0.204 0.000 1.294 93 Y HN 0.586 nan 8.280 nan 0.000 0.480 94 A N -0.175 122.896 122.820 0.419 0.000 2.423 94 A HA 0.531 4.849 4.320 -0.002 0.000 0.304 94 A C -0.837 176.986 177.584 0.398 0.000 1.104 94 A CA -0.739 51.451 52.037 0.255 0.000 0.757 94 A CB 0.668 19.737 19.000 0.115 0.000 1.313 94 A HN 0.867 nan 8.150 nan 0.000 0.423 95 W N 0.433 121.801 121.300 0.113 0.000 2.519 95 W HA 0.186 4.846 4.660 0.000 0.000 0.266 95 W C 0.867 177.315 176.519 -0.119 0.000 1.253 95 W CA 0.292 57.668 57.345 0.053 0.000 1.274 95 W CB -1.048 28.437 29.460 0.042 0.000 1.114 95 W HN 1.005 nan 8.180 nan 0.000 0.596 96 C N -4.392 114.778 119.300 -0.216 0.000 3.295 96 C HA 0.777 5.236 4.460 -0.002 0.000 0.341 96 C C 1.612 175.894 174.990 -1.180 0.000 1.418 96 C CA -0.715 57.795 59.018 -0.846 0.000 1.240 96 C CB 1.050 28.490 27.740 -0.501 0.000 1.562 96 C HN 0.094 nan 8.230 nan 0.000 0.457 97 A N 0.152 122.147 122.820 -1.376 0.000 1.902 97 A HA -0.039 4.280 4.320 -0.002 0.000 0.217 97 A C 1.894 179.048 177.584 -0.717 0.000 1.181 97 A CA 2.211 53.492 52.037 -1.259 0.000 0.623 97 A CB -0.749 17.255 19.000 -1.659 0.000 0.818 97 A HN 1.426 nan 8.150 nan 0.000 0.443 98 L N 0.032 120.924 121.223 -0.552 0.000 2.083 98 L HA -0.150 4.188 4.340 -0.002 0.000 0.209 98 L C 1.568 178.206 176.870 -0.387 0.000 1.083 98 L CA 2.316 56.953 54.840 -0.338 0.000 0.752 98 L CB -0.636 41.304 42.059 -0.198 0.000 0.899 98 L HN 0.319 nan 8.230 nan 0.000 0.433 99 D N -0.751 119.343 120.400 -0.509 0.000 2.123 99 D HA -0.206 4.432 4.640 -0.002 0.000 0.196 99 D C 2.201 177.937 176.300 -0.940 0.000 0.992 99 D CA 1.958 55.383 54.000 -0.957 0.000 0.833 99 D CB -0.386 39.946 40.800 -0.779 0.000 0.954 99 D HN 0.569 nan 8.370 nan 0.000 0.455 100 T N -1.474 112.868 114.554 -0.352 0.000 2.929 100 T HA -0.064 4.285 4.350 -0.002 0.000 0.271 100 T C 2.079 176.903 174.700 0.207 0.000 1.085 100 T CA 0.620 62.780 62.100 0.101 0.000 1.125 100 T CB -0.310 68.795 68.868 0.396 0.000 0.874 100 T HN 0.159 nan 8.240 nan 0.000 0.494 101 L N -0.872 120.383 121.223 0.053 0.000 2.416 101 L HA 0.383 4.721 4.340 -0.002 0.000 0.216 101 L C 2.439 179.368 176.870 0.099 0.000 1.098 101 L CA 0.332 55.293 54.840 0.201 0.000 0.840 101 L CB -0.200 41.982 42.059 0.205 0.000 0.981 101 L HN 0.228 nan 8.230 nan 0.000 0.462 102 I N -1.086 119.419 120.570 -0.109 0.000 2.494 102 I HA -0.133 4.035 4.170 -0.002 0.000 0.250 102 I C 2.149 178.333 176.117 0.111 0.000 1.112 102 I CA 0.743 61.995 61.300 -0.081 0.000 1.438 102 I CB 0.001 37.868 38.000 -0.222 0.000 1.111 102 I HN 0.054 nan 8.210 nan 0.000 0.431 103 F N 1.162 121.156 119.950 0.073 0.000 2.234 103 F HA -0.031 4.494 4.527 -0.003 0.000 0.299 103 F C -0.396 175.513 175.800 0.181 0.000 1.087 103 F CA 0.524 58.551 58.000 0.046 0.000 1.340 103 F CB -2.628 36.255 39.000 -0.195 0.000 1.031 103 F HN 0.071 nan 8.300 nan 0.000 0.500 104 P HA -0.164 nan 4.420 nan 0.000 0.215 104 P C 1.671 179.107 177.300 0.227 0.000 1.153 104 P CA 2.318 65.629 63.100 0.352 0.000 0.853 104 P CB -0.148 31.729 31.700 0.296 0.000 0.788 105 A N -0.739 122.204 122.820 0.205 0.000 1.933 105 A HA -0.145 4.173 4.320 -0.002 0.000 0.218 105 A C 2.177 179.828 177.584 0.112 0.000 1.175 105 A CA 1.360 53.480 52.037 0.139 0.000 0.628 105 A CB -1.574 17.488 19.000 0.103 0.000 0.814 105 A HN 0.124 nan 8.150 nan 0.000 0.444 106 L N -1.067 120.240 121.223 0.139 0.000 2.156 106 L HA -0.026 4.313 4.340 -0.002 0.000 0.208 106 L C 2.154 179.057 176.870 0.055 0.000 1.095 106 L CA 0.902 55.798 54.840 0.093 0.000 0.770 106 L CB -0.336 41.798 42.059 0.126 0.000 0.914 106 L HN 0.344 nan 8.230 nan 0.000 0.439 107 I N -0.592 120.029 120.570 0.086 0.000 3.030 107 I HA 0.040 4.208 4.170 -0.002 0.000 0.270 107 I C 1.473 177.621 176.117 0.051 0.000 1.211 107 I CA 0.646 61.978 61.300 0.054 0.000 1.479 107 I CB -0.093 37.965 38.000 0.097 0.000 1.105 107 I HN 0.397 nan 8.210 nan 0.000 0.447 108 G N 1.877 110.719 108.800 0.069 0.000 2.160 108 G HA2 -0.217 3.741 3.960 -0.002 0.000 0.244 108 G HA3 -0.217 3.741 3.960 -0.002 0.000 0.244 108 G C 0.027 174.957 174.900 0.051 0.000 1.022 108 G CA -0.172 44.960 45.100 0.053 0.000 0.741 108 G HN 0.192 nan 8.290 nan 0.000 0.508 109 R N -0.677 119.865 120.500 0.070 0.000 2.771 109 R HA 0.618 4.957 4.340 -0.002 0.000 0.274 109 R C -0.286 176.037 176.300 0.038 0.000 0.987 109 R CA -0.614 55.513 56.100 0.044 0.000 0.908 109 R CB 0.794 31.116 30.300 0.037 0.000 1.213 109 R HN 0.115 nan 8.270 nan 0.000 0.468 110 T N 1.298 115.848 114.554 -0.007 0.000 2.832 110 T HA 0.523 4.871 4.350 -0.002 0.000 0.296 110 T C -0.116 174.503 174.700 -0.135 0.000 0.968 110 T CA -0.199 61.874 62.100 -0.044 0.000 1.107 110 T CB 1.033 69.873 68.868 -0.047 0.000 0.916 110 T HN 0.570 nan 8.240 nan 0.000 0.517 111 A N 3.944 126.628 122.820 -0.226 0.000 2.337 111 A HA 0.662 4.981 4.320 -0.002 0.000 0.329 111 A C -0.024 177.349 177.584 -0.352 0.000 1.146 111 A CA -0.925 50.818 52.037 -0.491 0.000 0.800 111 A CB 0.898 19.201 19.000 -1.161 0.000 1.220 111 A HN 0.798 nan 8.150 nan 0.000 0.472 112 R N 1.441 121.743 120.500 -0.331 0.000 2.207 112 R HA 0.475 4.814 4.340 -0.002 0.000 0.334 112 R C -1.202 174.966 176.300 -0.221 0.000 1.013 112 R CA -0.372 55.593 56.100 -0.225 0.000 0.858 112 R CB 1.327 31.528 30.300 -0.165 0.000 1.094 112 R HN 0.444 nan 8.270 nan 0.000 0.457 113 V N 2.601 122.419 119.914 -0.161 0.000 2.435 113 V HA 0.390 4.509 4.120 -0.002 0.000 0.290 113 V C 0.008 176.042 176.094 -0.101 0.000 1.030 113 V CA -0.512 61.750 62.300 -0.065 0.000 0.881 113 V CB 1.647 33.481 31.823 0.018 0.000 0.983 113 V HN 0.944 nan 8.190 nan 0.000 0.445 114 S N 2.975 118.648 115.700 -0.045 0.000 2.546 114 S HA 0.910 5.378 4.470 -0.002 0.000 0.274 114 S C -0.678 173.878 174.600 -0.073 0.000 1.121 114 S CA -0.524 57.604 58.200 -0.121 0.000 0.887 114 S CB 2.283 65.405 63.200 -0.129 0.000 1.094 114 S HN 0.791 nan 8.310 nan 0.000 0.474 115 S N 0.162 115.739 115.700 -0.204 0.000 2.873 115 S HA 0.677 5.146 4.470 -0.002 0.000 0.303 115 S C -2.114 172.223 174.600 -0.438 0.000 1.222 115 S CA -0.666 57.437 58.200 -0.162 0.000 0.923 115 S CB 0.685 63.941 63.200 0.093 0.000 1.286 115 S HN 0.927 nan 8.310 nan 0.000 0.571 116 H N -0.264 118.746 119.070 -0.100 0.000 2.717 116 H HA 0.452 5.008 4.556 -0.000 0.000 0.366 116 H C -0.475 174.769 175.328 -0.140 0.000 1.132 116 H CA -0.396 55.588 56.048 -0.106 0.000 1.180 116 H CB 1.398 31.097 29.762 -0.105 0.000 1.678 116 H HN 0.711 nan 8.280 nan 0.000 0.537 117 C N 2.482 121.768 119.300 -0.025 0.000 2.523 117 C HA 0.254 4.713 4.460 -0.002 0.000 0.406 117 C C 1.865 176.705 174.990 -0.250 0.000 1.449 117 C CA 0.406 59.340 59.018 -0.140 0.000 1.588 117 C CB -1.606 26.115 27.740 -0.031 0.000 2.514 117 C HN 0.941 nan 8.230 nan 0.000 0.606 118 A N 4.409 126.854 122.820 -0.625 0.000 2.121 118 A HA 0.209 4.528 4.320 -0.002 0.000 0.218 118 A C 2.128 179.534 177.584 -0.298 0.000 1.154 118 A CA 1.751 53.401 52.037 -0.645 0.000 0.679 118 A CB -0.347 17.872 19.000 -1.301 0.000 0.795 118 A HN 1.393 nan 8.150 nan 0.000 0.458 119 A N -1.095 121.657 122.820 -0.113 0.000 2.014 119 A HA 0.185 4.503 4.320 -0.002 0.000 0.210 119 A C 2.073 179.729 177.584 0.120 0.000 1.188 119 A CA 1.813 53.948 52.037 0.164 0.000 0.731 119 A CB -0.239 18.956 19.000 0.325 0.000 0.858 119 A HN 0.704 nan 8.150 nan 0.000 0.464 120 T N -6.542 108.049 114.554 0.063 0.000 2.958 120 T HA 0.430 4.779 4.350 -0.002 0.000 0.256 120 T C 1.417 176.135 174.700 0.030 0.000 0.983 120 T CA 1.124 63.258 62.100 0.057 0.000 0.924 120 T CB 0.479 69.387 68.868 0.066 0.000 1.136 120 T HN 1.658 nan 8.240 nan 0.000 0.506 121 G N 1.833 110.641 108.800 0.012 0.000 2.176 121 G HA2 -0.067 3.891 3.960 -0.002 0.000 0.253 121 G HA3 -0.067 3.891 3.960 -0.002 0.000 0.253 121 G C 0.428 175.386 174.900 0.097 0.000 0.979 121 G CA -0.038 45.071 45.100 0.016 0.000 0.641 121 G HN 1.335 nan 8.290 nan 0.000 0.530 122 A N 1.135 123.998 122.820 0.073 0.000 2.511 122 A HA 0.572 4.891 4.320 -0.002 0.000 0.242 122 A C -1.368 176.253 177.584 0.061 0.000 1.069 122 A CA -0.198 51.880 52.037 0.069 0.000 0.763 122 A CB 0.084 19.102 19.000 0.030 0.000 1.001 122 A HN 0.222 nan 8.150 nan 0.000 0.498 123 P HA 0.267 nan 4.420 nan 0.000 0.268 123 P C -0.453 176.730 177.300 -0.194 0.000 1.205 123 P CA 0.114 63.091 63.100 -0.205 0.000 0.771 123 P CB 0.731 32.340 31.700 -0.152 0.000 0.858 124 V N 0.021 119.765 119.914 -0.283 0.000 2.914 124 V HA 0.942 5.061 4.120 -0.002 0.000 0.314 124 V C -0.577 175.332 176.094 -0.307 0.000 1.084 124 V CA -0.866 61.280 62.300 -0.256 0.000 0.963 124 V CB 2.070 33.733 31.823 -0.266 0.000 1.025 124 V HN 0.668 nan 8.190 nan 0.000 0.432 125 S N 3.730 119.260 115.700 -0.284 0.000 2.570 125 S HA 0.933 5.402 4.470 -0.002 0.000 0.270 125 S C -1.008 173.435 174.600 -0.261 0.000 1.149 125 S CA -0.489 57.549 58.200 -0.270 0.000 0.837 125 S CB 1.730 64.815 63.200 -0.193 0.000 1.124 125 S HN 2.274 nan 8.310 nan 0.000 0.465 126 L N -1.973 119.106 121.223 -0.240 0.000 2.838 126 L HA 0.859 5.198 4.340 -0.002 0.000 0.266 126 L C -1.419 175.353 176.870 -0.163 0.000 1.040 126 L CA -0.959 53.762 54.840 -0.199 0.000 0.906 126 L CB 1.537 43.460 42.059 -0.228 0.000 1.501 126 L HN 0.604 nan 8.230 nan 0.000 0.407 127 T N 1.218 115.685 114.554 -0.145 0.000 2.771 127 T HA 0.648 4.997 4.350 -0.002 0.000 0.281 127 T C -0.532 174.092 174.700 -0.127 0.000 0.982 127 T CA -0.405 61.616 62.100 -0.132 0.000 0.978 127 T CB 1.633 70.433 68.868 -0.113 0.000 0.930 127 T HN 0.438 nan 8.240 nan 0.000 0.447 128 V N 3.866 123.721 119.914 -0.099 0.000 2.378 128 V HA 0.594 4.713 4.120 -0.002 0.000 0.288 128 V C 0.367 176.466 176.094 0.008 0.000 1.016 128 V CA -0.791 61.484 62.300 -0.042 0.000 0.840 128 V CB 1.372 33.242 31.823 0.079 0.000 0.994 128 V HN 1.026 nan 8.190 nan 0.000 0.431 129 S N 5.228 120.939 115.700 0.018 0.000 2.747 129 S HA 0.613 5.082 4.470 -0.002 0.000 0.300 129 S C -2.008 172.701 174.600 0.181 0.000 1.121 129 S CA -1.624 56.616 58.200 0.066 0.000 0.995 129 S CB 2.025 65.239 63.200 0.022 0.000 1.113 129 S HN 0.407 nan 8.310 nan 0.000 0.547 130 P HA -0.021 nan 4.420 nan 0.000 0.219 130 P C 1.117 178.567 177.300 0.249 0.000 1.146 130 P CA 1.380 64.591 63.100 0.185 0.000 0.808 130 P CB -0.020 31.749 31.700 0.115 0.000 0.779 131 S N -2.791 113.051 115.700 0.238 0.000 2.549 131 S HA 0.144 4.613 4.470 -0.002 0.000 0.225 131 S C 0.484 175.265 174.600 0.302 0.000 1.039 131 S CA -0.393 57.963 58.200 0.259 0.000 0.942 131 S CB -0.139 63.143 63.200 0.136 0.000 0.881 131 S HN 0.265 nan 8.310 nan 0.000 0.503 132 E N 0.773 121.030 120.200 0.095 0.000 2.429 132 E HA 0.551 4.900 4.350 -0.002 0.000 0.280 132 E C -1.161 175.120 176.600 -0.531 0.000 1.068 132 E CA -1.341 54.898 56.400 -0.269 0.000 0.837 132 E CB 1.020 30.663 29.700 -0.095 0.000 1.357 132 E HN 0.358 nan 8.360 nan 0.000 0.455 133 I N -1.417 118.775 120.570 -0.630 0.000 2.648 133 I HA 0.611 4.780 4.170 -0.002 0.000 0.304 133 I C -0.652 175.335 176.117 -0.216 0.000 1.009 133 I CA -0.822 60.216 61.300 -0.437 0.000 1.114 133 I CB 1.864 39.561 38.000 -0.506 0.000 1.293 133 I HN 0.405 nan 8.210 nan 0.000 0.449 134 Q N 2.975 122.678 119.800 -0.162 0.000 2.565 134 Q HA 0.482 4.820 4.340 -0.002 0.000 0.294 134 Q C -0.278 175.662 176.000 -0.101 0.000 1.005 134 Q CA -0.279 55.463 55.803 -0.101 0.000 0.771 134 Q CB 2.035 30.723 28.738 -0.083 0.000 1.486 134 Q HN 1.172 nan 8.270 nan 0.000 0.422 135 A N 0.060 122.835 122.820 -0.075 0.000 2.640 135 A HA -0.153 4.166 4.320 -0.002 0.000 0.300 135 A C -0.057 177.469 177.584 -0.097 0.000 1.499 135 A CA 0.667 52.658 52.037 -0.077 0.000 0.759 135 A CB -2.107 16.845 19.000 -0.081 0.000 1.048 135 A HN 0.283 nan 8.150 nan 0.000 0.450 136 V N 0.753 120.612 119.914 -0.091 0.000 2.446 136 V HA 0.293 4.411 4.120 -0.002 0.000 0.276 136 V C 0.633 176.672 176.094 -0.092 0.000 1.030 136 V CA 0.613 62.844 62.300 -0.116 0.000 1.033 136 V CB 0.619 32.375 31.823 -0.112 0.000 0.993 136 V HN 0.577 nan 8.190 nan 0.000 0.477 137 E N 7.325 127.453 120.200 -0.119 0.000 2.244 137 E HA 0.383 4.731 4.350 -0.002 0.000 0.260 137 E C -2.641 173.894 176.600 -0.109 0.000 0.884 137 E CA -1.775 54.568 56.400 -0.096 0.000 0.777 137 E CB 2.806 32.450 29.700 -0.094 0.000 1.197 137 E HN 0.450 nan 8.360 nan 0.000 0.416 138 P HA 0.081 nan 4.420 nan 0.000 0.276 138 P C 0.178 177.462 177.300 -0.027 0.000 1.261 138 P CA -0.164 62.913 63.100 -0.039 0.000 0.800 138 P CB 1.014 32.703 31.700 -0.018 0.000 1.066 139 A N 1.369 124.186 122.820 -0.005 0.000 2.015 139 A HA 0.001 4.320 4.320 -0.002 0.000 0.219 139 A C 1.987 179.600 177.584 0.048 0.000 1.163 139 A CA 1.795 53.843 52.037 0.019 0.000 0.646 139 A CB -1.609 17.407 19.000 0.027 0.000 0.806 139 A HN 0.662 nan 8.150 nan 0.000 0.448 140 G N -1.241 107.584 108.800 0.041 0.000 3.314 140 G HA2 0.335 4.294 3.960 -0.002 0.000 0.238 140 G HA3 0.335 4.294 3.960 -0.002 0.000 0.238 140 G C 0.501 175.440 174.900 0.065 0.000 1.184 140 G CA -0.198 44.939 45.100 0.061 0.000 0.806 140 G HN 0.470 nan 8.290 nan 0.000 0.536 141 M N 1.469 121.095 119.600 0.043 0.000 2.235 141 M HA 0.335 4.814 4.480 -0.002 0.000 0.336 141 M C 0.178 176.549 176.300 0.118 0.000 1.146 141 M CA 0.384 55.721 55.300 0.062 0.000 1.018 141 M CB 0.552 33.143 32.600 -0.015 0.000 1.694 141 M HN 0.180 nan 8.290 nan 0.000 0.451 142 A N 4.544 127.482 122.820 0.197 0.000 2.435 142 A HA 0.884 5.202 4.320 -0.002 0.000 0.296 142 A C -1.454 176.313 177.584 0.304 0.000 1.147 142 A CA -0.729 51.428 52.037 0.201 0.000 0.775 142 A CB 1.813 20.892 19.000 0.132 0.000 1.340 142 A HN 0.658 nan 8.150 nan 0.000 0.427 143 V N 0.807 120.835 119.914 0.190 0.000 2.841 143 V HA 0.568 4.686 4.120 -0.002 0.000 0.310 143 V C 0.042 176.180 176.094 0.074 0.000 1.090 143 V CA -0.414 61.951 62.300 0.108 0.000 0.930 143 V CB 2.174 33.965 31.823 -0.053 0.000 1.014 143 V HN 1.161 nan 8.190 nan 0.000 0.425 144 S N 4.887 120.659 115.700 0.119 0.000 2.554 144 S HA 0.848 5.317 4.470 -0.002 0.000 0.278 144 S C -0.768 173.802 174.600 -0.050 0.000 1.242 144 S CA -0.644 57.600 58.200 0.073 0.000 1.051 144 S CB 1.109 64.446 63.200 0.227 0.000 0.986 144 S HN 0.528 nan 8.310 nan 0.000 0.502 145 L N 2.366 123.571 121.223 -0.030 0.000 2.354 145 L HA 0.824 5.162 4.340 -0.002 0.000 0.269 145 L C -0.335 176.611 176.870 0.127 0.000 1.005 145 L CA -1.165 53.651 54.840 -0.039 0.000 0.819 145 L CB 2.064 44.012 42.059 -0.186 0.000 1.311 145 L HN 0.756 nan 8.230 nan 0.000 0.423 146 V N -0.106 119.941 119.914 0.221 0.000 3.102 146 V HA 0.558 4.676 4.120 -0.002 0.000 0.312 146 V C -0.817 175.576 176.094 0.499 0.000 1.135 146 V CA -1.092 61.395 62.300 0.312 0.000 1.022 146 V CB 2.169 34.076 31.823 0.141 0.000 1.056 146 V HN 0.557 nan 8.190 nan 0.000 0.436 147 L N 3.742 125.109 121.223 0.240 0.000 2.361 147 L HA 0.568 4.907 4.340 -0.002 0.000 0.278 147 L C -2.262 174.697 176.870 0.147 0.000 1.113 147 L CA -1.160 53.710 54.840 0.050 0.000 0.849 147 L CB 0.314 42.291 42.059 -0.137 0.000 1.155 147 L HN 0.610 nan 8.230 nan 0.000 0.452 148 P HA 0.093 nan 4.420 nan 0.000 0.269 148 P C -1.273 176.038 177.300 0.019 0.000 1.209 148 P CA -0.125 63.006 63.100 0.051 0.000 0.776 148 P CB 0.413 31.965 31.700 -0.246 0.000 0.876 149 Q N 0.960 120.788 119.800 0.046 0.000 2.230 149 Q HA 0.164 4.503 4.340 -0.002 0.000 0.248 149 Q C 0.961 176.965 176.000 0.007 0.000 0.915 149 Q CA -0.371 55.446 55.803 0.023 0.000 0.900 149 Q CB 1.163 29.925 28.738 0.040 0.000 1.229 149 Q HN 0.443 nan 8.270 nan 0.000 0.439 150 E N 0.823 121.024 120.200 0.000 0.000 2.076 150 E HA -0.091 4.258 4.350 -0.002 0.000 0.190 150 E C 0.881 177.487 176.600 0.009 0.000 0.979 150 E CA 1.029 57.429 56.400 -0.000 0.000 0.807 150 E CB 0.161 29.859 29.700 -0.003 0.000 0.761 150 E HN 0.658 nan 8.360 nan 0.000 0.454 151 A N 0.525 123.352 122.820 0.011 0.000 2.387 151 A HA 0.504 4.823 4.320 -0.002 0.000 0.234 151 A C 0.626 178.219 177.584 0.016 0.000 1.253 151 A CA -0.030 52.015 52.037 0.014 0.000 0.894 151 A CB 0.329 19.335 19.000 0.011 0.000 0.963 151 A HN 0.172 nan 8.150 nan 0.000 0.508 152 A N -0.129 122.702 122.820 0.019 0.000 2.282 152 A HA 0.491 4.810 4.320 -0.002 0.000 0.319 152 A C -0.155 177.440 177.584 0.018 0.000 1.121 152 A CA -0.497 51.552 52.037 0.021 0.000 0.836 152 A CB 0.267 19.287 19.000 0.032 0.000 1.146 152 A HN 0.307 nan 8.150 nan 0.000 0.494 153 D N 1.306 121.709 120.400 0.005 0.000 2.487 153 D HA -0.050 4.589 4.640 -0.002 0.000 0.243 153 D C 1.141 177.440 176.300 -0.002 0.000 1.154 153 D CA 0.228 54.219 54.000 -0.015 0.000 0.876 153 D CB 1.181 41.954 40.800 -0.046 0.000 1.161 153 D HN 0.212 nan 8.370 nan 0.000 0.478 154 V N 5.761 125.683 119.914 0.012 0.000 2.594 154 V HA -0.192 3.926 4.120 -0.002 0.000 0.253 154 V C 2.393 178.531 176.094 0.074 0.000 1.069 154 V CA 1.557 63.900 62.300 0.072 0.000 1.082 154 V CB -0.285 31.600 31.823 0.104 0.000 0.680 154 V HN 0.546 nan 8.190 nan 0.000 0.469 155 R N -0.862 119.590 120.500 -0.081 0.000 2.073 155 R HA -0.115 4.224 4.340 -0.002 0.000 0.229 155 R C 2.401 178.619 176.300 -0.137 0.000 1.120 155 R CA 1.472 57.458 56.100 -0.190 0.000 0.967 155 R CB -0.361 29.646 30.300 -0.489 0.000 0.862 155 R HN 0.514 nan 8.270 nan 0.000 0.436 156 Q N 0.529 120.269 119.800 -0.099 0.000 2.123 156 Q HA -0.099 4.240 4.340 -0.002 0.000 0.199 156 Q C 1.805 177.810 176.000 0.008 0.000 0.966 156 Q CA 2.033 57.796 55.803 -0.066 0.000 0.845 156 Q CB 0.191 28.905 28.738 -0.040 0.000 0.907 156 Q HN 0.327 nan 8.270 nan 0.000 0.439 157 S N -1.475 114.273 115.700 0.080 0.000 2.483 157 S HA 0.039 4.507 4.470 -0.002 0.000 0.221 157 S C 1.381 176.173 174.600 0.320 0.000 1.030 157 S CA -0.008 58.304 58.200 0.187 0.000 0.925 157 S CB -0.041 63.243 63.200 0.140 0.000 0.795 157 S HN 0.378 nan 8.310 nan 0.000 0.511 158 F N 0.792 120.783 119.950 0.068 0.000 2.423 158 F HA 0.316 4.842 4.527 -0.002 0.000 0.269 158 F C 2.098 177.886 175.800 -0.019 0.000 0.880 158 F CA -0.017 58.025 58.000 0.070 0.000 1.134 158 F CB -0.394 38.622 39.000 0.026 0.000 1.143 158 F HN 0.208 nan 8.300 nan 0.000 0.802 159 C N 1.483 120.765 119.300 -0.030 0.000 2.401 159 C HA -0.231 4.228 4.460 -0.002 0.000 0.276 159 C C 3.132 177.910 174.990 -0.353 0.000 1.233 159 C CA 1.233 60.127 59.018 -0.207 0.000 1.753 159 C CB -2.018 25.714 27.740 -0.014 0.000 2.029 159 C HN 0.805 nan 8.230 nan 0.000 0.478 160 C N -0.352 118.737 119.300 -0.351 0.000 2.466 160 C HA -0.012 4.447 4.460 -0.002 0.000 0.283 160 C C 1.989 176.654 174.990 -0.542 0.000 1.472 160 C CA 0.688 59.464 59.018 -0.404 0.000 1.765 160 C CB -1.896 25.609 27.740 -0.393 0.000 1.724 160 C HN 0.690 nan 8.230 nan 0.000 0.560 161 H N -0.382 118.518 119.070 -0.283 0.000 2.755 161 H HA 0.347 4.902 4.556 -0.002 0.000 0.273 161 H C 0.049 175.111 175.328 -0.444 0.000 1.055 161 H CA 0.193 56.131 56.048 -0.184 0.000 1.191 161 H CB 0.424 30.171 29.762 -0.024 0.000 1.536 161 H HN 0.380 nan 8.280 nan 0.000 0.529 162 V N 4.153 123.650 119.914 -0.695 0.000 2.257 162 V HA 0.173 4.291 4.120 -0.002 0.000 0.269 162 V C -0.037 175.634 176.094 -0.706 0.000 1.040 162 V CA -0.509 61.397 62.300 -0.656 0.000 0.813 162 V CB 0.462 31.769 31.823 -0.860 0.000 1.065 162 V HN 0.338 nan 8.190 nan 0.000 0.457 163 H N 2.890 121.787 119.070 -0.288 0.000 2.737 163 H HA 0.561 5.115 4.556 -0.003 0.000 0.358 163 H C -0.925 174.115 175.328 -0.481 0.000 1.187 163 H CA -0.693 55.142 56.048 -0.356 0.000 1.221 163 H CB 1.921 31.298 29.762 -0.641 0.000 1.799 163 H HN 0.339 nan 8.280 nan 0.000 0.568 164 F N 0.378 120.254 119.950 -0.124 0.000 2.377 164 F HA 0.343 4.869 4.527 -0.003 0.000 0.328 164 F C -0.134 175.310 175.800 -0.592 0.000 1.094 164 F CA -0.222 57.675 58.000 -0.172 0.000 1.093 164 F CB 0.673 39.647 39.000 -0.042 0.000 1.214 164 F HN 0.260 nan 8.300 nan 0.000 0.518 165 F N -0.333 119.690 119.950 0.122 0.000 2.603 165 F HA 0.519 5.045 4.527 -0.002 0.000 0.317 165 F C 0.868 176.679 175.800 0.018 0.000 1.066 165 F CA -0.960 57.032 58.000 -0.012 0.000 0.941 165 F CB 1.583 40.522 39.000 -0.101 0.000 1.291 165 F HN 0.485 nan 8.300 nan 0.000 0.472 166 A N 0.809 123.732 122.820 0.171 0.000 1.972 166 A HA 0.125 4.443 4.320 -0.002 0.000 0.219 166 A C 0.697 178.339 177.584 0.095 0.000 1.169 166 A CA 1.774 53.866 52.037 0.092 0.000 0.635 166 A CB -0.530 18.511 19.000 0.068 0.000 0.810 166 A HN 0.788 nan 8.150 nan 0.000 0.446 167 S N -4.166 111.609 115.700 0.124 0.000 2.615 167 S HA 0.422 4.891 4.470 -0.002 0.000 0.269 167 S C 0.457 175.099 174.600 0.070 0.000 1.161 167 S CA -0.072 58.180 58.200 0.086 0.000 0.817 167 S CB 1.002 64.238 63.200 0.061 0.000 1.131 167 S HN 0.230 nan 8.310 nan 0.000 0.467 168 V N 1.460 121.403 119.914 0.048 0.000 2.295 168 V HA -0.017 4.102 4.120 -0.002 0.000 0.246 168 V C -0.935 175.159 176.094 -0.000 0.000 1.049 168 V CA 2.008 64.317 62.300 0.016 0.000 1.024 168 V CB -1.782 30.057 31.823 0.026 0.000 0.648 168 V HN 0.741 nan 8.190 nan 0.000 0.447 169 P HA -0.107 nan 4.420 nan 0.000 0.216 169 P C 1.821 179.136 177.300 0.025 0.000 1.150 169 P CA 1.613 64.725 63.100 0.021 0.000 0.837 169 P CB -0.200 31.517 31.700 0.029 0.000 0.786 170 T N -0.599 113.977 114.554 0.037 0.000 2.746 170 T HA -0.126 4.223 4.350 -0.002 0.000 0.267 170 T C 1.889 176.597 174.700 0.012 0.000 1.039 170 T CA 1.691 63.829 62.100 0.064 0.000 1.142 170 T CB -0.883 68.049 68.868 0.105 0.000 0.866 170 T HN 0.049 nan 8.240 nan 0.000 0.444 171 A N 1.498 124.229 122.820 -0.148 0.000 1.898 171 A HA -0.094 4.225 4.320 -0.002 0.000 0.216 171 A C 2.182 179.646 177.584 -0.201 0.000 1.181 171 A CA 1.409 53.093 52.037 -0.588 0.000 0.620 171 A CB -0.459 18.066 19.000 -0.790 0.000 0.819 171 A HN 0.552 nan 8.150 nan 0.000 0.442 172 E N -0.538 119.617 120.200 -0.075 0.000 2.110 172 E HA -0.211 4.138 4.350 -0.002 0.000 0.193 172 E C 1.644 178.274 176.600 0.051 0.000 0.988 172 E CA 1.112 57.513 56.400 0.002 0.000 0.804 172 E CB -0.166 29.536 29.700 0.002 0.000 0.745 172 E HN 0.671 nan 8.360 nan 0.000 0.458 173 D N 0.164 120.605 120.400 0.068 0.000 2.097 173 D HA -0.191 4.448 4.640 -0.002 0.000 0.195 173 D C 1.604 177.996 176.300 0.154 0.000 0.989 173 D CA 1.070 55.125 54.000 0.092 0.000 0.827 173 D CB -0.223 40.633 40.800 0.094 0.000 0.966 173 D HN 0.250 nan 8.370 nan 0.000 0.456 174 W N 1.244 122.536 121.300 -0.013 0.000 2.338 174 W HA -0.170 4.487 4.660 -0.004 0.000 0.304 174 W C 2.161 178.768 176.519 0.147 0.000 1.212 174 W CA 2.469 59.856 57.345 0.070 0.000 1.264 174 W CB -0.441 29.029 29.460 0.018 0.000 1.142 174 W HN 0.033 nan 8.180 nan 0.000 0.512 175 A N 0.197 123.124 122.820 0.178 0.000 2.015 175 A HA -0.194 4.125 4.320 -0.002 0.000 0.219 175 A C 2.068 179.616 177.584 -0.060 0.000 1.163 175 A CA 2.174 54.185 52.037 -0.042 0.000 0.646 175 A CB -1.488 17.569 19.000 0.095 0.000 0.806 175 A HN 0.436 nan 8.150 nan 0.000 0.448 176 S N -0.730 114.959 115.700 -0.017 0.000 2.469 176 S HA -0.062 4.407 4.470 -0.002 0.000 0.238 176 S C 1.077 175.627 174.600 -0.083 0.000 0.998 176 S CA 1.142 59.322 58.200 -0.034 0.000 0.957 176 S CB -0.092 63.102 63.200 -0.010 0.000 0.764 176 S HN 0.341 nan 8.310 nan 0.000 0.514 177 K N 1.055 121.372 120.400 -0.138 0.000 2.681 177 K HA 0.268 4.587 4.320 -0.002 0.000 0.211 177 K C -0.880 175.405 176.600 -0.525 0.000 1.075 177 K CA -0.001 56.126 56.287 -0.267 0.000 1.141 177 K CB -0.062 32.279 32.500 -0.266 0.000 0.896 177 K HN 0.558 nan 8.250 nan 0.000 0.470 178 H N 0.158 119.029 119.070 -0.331 0.000 2.511 178 H HA 0.178 4.732 4.556 -0.003 0.000 0.228 178 H C -0.563 174.636 175.328 -0.215 0.000 1.424 178 H CA -0.413 55.426 56.048 -0.348 0.000 1.321 178 H CB 0.479 29.871 29.762 -0.616 0.000 1.720 178 H HN 0.045 nan 8.280 nan 0.000 0.512 179 Q N -0.423 119.319 119.800 -0.097 0.000 2.443 179 Q HA 0.421 4.760 4.340 -0.002 0.000 0.232 179 Q C 1.187 177.152 176.000 -0.057 0.000 1.026 179 Q CA 0.393 56.157 55.803 -0.065 0.000 0.924 179 Q CB 0.846 29.545 28.738 -0.065 0.000 1.256 179 Q HN 0.589 nan 8.270 nan 0.000 0.519 180 G N 0.062 108.836 108.800 -0.044 0.000 2.162 180 G HA2 -0.268 3.690 3.960 -0.002 0.000 0.260 180 G HA3 -0.268 3.690 3.960 -0.002 0.000 0.260 180 G C -0.269 174.600 174.900 -0.051 0.000 0.976 180 G CA -0.138 44.938 45.100 -0.040 0.000 0.655 180 G HN 0.397 nan 8.290 nan 0.000 0.533 181 L N 1.038 122.222 121.223 -0.065 0.000 2.259 181 L HA 0.441 4.779 4.340 -0.002 0.000 0.288 181 L C 0.660 177.503 176.870 -0.045 0.000 1.051 181 L CA -0.921 53.859 54.840 -0.100 0.000 0.824 181 L CB 1.291 43.245 42.059 -0.176 0.000 1.206 181 L HN 0.216 nan 8.230 nan 0.000 0.429 182 E N 3.002 123.183 120.200 -0.031 0.000 2.585 182 E HA 0.146 4.495 4.350 -0.002 0.000 0.252 182 E C 1.105 177.714 176.600 0.015 0.000 0.981 182 E CA 1.096 57.489 56.400 -0.012 0.000 0.943 182 E CB 0.320 30.010 29.700 -0.017 0.000 0.923 182 E HN 0.723 nan 8.360 nan 0.000 0.486 183 G N 3.696 112.514 108.800 0.030 0.000 2.143 183 G HA2 -0.307 3.651 3.960 -0.002 0.000 0.248 183 G HA3 -0.307 3.651 3.960 -0.002 0.000 0.248 183 G C 0.019 175.045 174.900 0.211 0.000 0.991 183 G CA 0.067 45.223 45.100 0.092 0.000 0.689 183 G HN 0.632 nan 8.290 nan 0.000 0.522 184 L N 0.775 122.071 121.223 0.121 0.000 2.559 184 L HA 0.549 4.887 4.340 -0.002 0.000 0.274 184 L C 0.445 177.389 176.870 0.125 0.000 1.205 184 L CA 1.108 56.019 54.840 0.118 0.000 0.907 184 L CB 0.418 42.511 42.059 0.056 0.000 1.153 184 L HN 1.269 nan 8.230 nan 0.000 0.490 185 A N 5.879 128.768 122.820 0.116 0.000 2.574 185 A HA 0.730 5.049 4.320 -0.002 0.000 0.297 185 A C -1.422 176.175 177.584 0.023 0.000 1.062 185 A CA -0.674 51.402 52.037 0.064 0.000 0.686 185 A CB 1.100 20.131 19.000 0.051 0.000 1.285 185 A HN 0.468 nan 8.150 nan 0.000 0.403 186 I N 2.241 122.814 120.570 0.004 0.000 2.404 186 I HA 0.601 4.770 4.170 -0.002 0.000 0.293 186 I C 0.073 176.178 176.117 -0.021 0.000 0.992 186 I CA -0.566 60.719 61.300 -0.026 0.000 1.149 186 I CB 1.058 39.025 38.000 -0.054 0.000 1.315 186 I HN 0.689 nan 8.210 nan 0.000 0.446 187 V N 2.667 122.572 119.914 -0.017 0.000 3.040 187 V HA 0.759 4.878 4.120 -0.002 0.000 0.312 187 V C 0.141 176.260 176.094 0.041 0.000 1.115 187 V CA -0.870 61.431 62.300 0.003 0.000 0.998 187 V CB 1.572 33.380 31.823 -0.025 0.000 1.042 187 V HN 0.817 nan 8.190 nan 0.000 0.433 188 S N 1.020 116.762 115.700 0.069 0.000 2.600 188 S HA 0.252 4.721 4.470 -0.002 0.000 0.265 188 S C 1.051 175.712 174.600 0.101 0.000 1.325 188 S CA 0.363 58.627 58.200 0.105 0.000 1.002 188 S CB 1.396 64.690 63.200 0.157 0.000 0.921 188 S HN 1.620 nan 8.310 nan 0.000 0.554 189 V N 1.802 121.760 119.914 0.073 0.000 2.490 189 V HA -0.175 3.944 4.120 -0.002 0.000 0.250 189 V C 2.299 178.393 176.094 0.001 0.000 1.061 189 V CA 1.936 64.262 62.300 0.043 0.000 1.064 189 V CB -1.229 30.593 31.823 -0.001 0.000 0.670 189 V HN 0.948 nan 8.190 nan 0.000 0.461 190 H N -0.246 118.888 119.070 0.106 0.000 2.353 190 H HA -0.171 4.384 4.556 -0.002 0.000 0.300 190 H C 2.284 177.703 175.328 0.153 0.000 1.090 190 H CA 2.027 58.146 56.048 0.118 0.000 1.327 190 H CB -0.082 29.721 29.762 0.067 0.000 1.383 190 H HN 0.623 nan 8.280 nan 0.000 0.508 191 E N 0.918 121.248 120.200 0.216 0.000 2.077 191 E HA -0.113 4.236 4.350 -0.002 0.000 0.193 191 E C 2.429 179.088 176.600 0.099 0.000 0.989 191 E CA 0.940 57.420 56.400 0.133 0.000 0.800 191 E CB 0.016 29.764 29.700 0.080 0.000 0.746 191 E HN 0.367 nan 8.360 nan 0.000 0.452 192 A N 0.423 123.295 122.820 0.087 0.000 1.940 192 A HA -0.184 4.135 4.320 -0.002 0.000 0.219 192 A C 2.013 179.652 177.584 0.092 0.000 1.176 192 A CA 1.339 53.404 52.037 0.047 0.000 0.631 192 A CB -0.880 18.135 19.000 0.025 0.000 0.814 192 A HN 0.529 nan 8.150 nan 0.000 0.446 193 F N 1.071 121.036 119.950 0.024 0.000 2.146 193 F HA 0.012 4.537 4.527 -0.003 0.000 0.298 193 F C 2.286 178.120 175.800 0.057 0.000 1.096 193 F CA 1.425 59.448 58.000 0.038 0.000 1.275 193 F CB -0.628 38.399 39.000 0.044 0.000 1.008 193 F HN 0.200 nan 8.300 nan 0.000 0.480 194 G N 0.513 109.385 108.800 0.120 0.000 2.422 194 G HA2 -0.270 3.688 3.960 -0.002 0.000 0.218 194 G HA3 -0.270 3.688 3.960 -0.002 0.000 0.218 194 G C 1.592 176.479 174.900 -0.022 0.000 1.146 194 G CA 0.914 46.034 45.100 0.032 0.000 0.769 194 G HN 0.434 nan 8.290 nan 0.000 0.547 195 L N 1.719 122.939 121.223 -0.005 0.000 2.012 195 L HA 0.102 4.440 4.340 -0.002 0.000 0.210 195 L C 2.743 179.611 176.870 -0.003 0.000 1.073 195 L CA 2.532 57.373 54.840 0.001 0.000 0.748 195 L CB -1.106 40.939 42.059 -0.024 0.000 0.891 195 L HN 0.148 nan 8.230 nan 0.000 0.431 196 G N -1.442 107.307 108.800 -0.086 0.000 2.440 196 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.218 196 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.218 196 G C 1.479 176.335 174.900 -0.072 0.000 1.154 196 G CA 0.850 45.891 45.100 -0.098 0.000 0.767 196 G HN 0.577 nan 8.290 nan 0.000 0.552 197 Q N -0.278 119.385 119.800 -0.227 0.000 2.084 197 Q HA -0.085 4.253 4.340 -0.002 0.000 0.202 197 Q C 2.596 178.593 176.000 -0.006 0.000 0.978 197 Q CA 1.148 56.849 55.803 -0.170 0.000 0.844 197 Q CB -0.075 28.532 28.738 -0.219 0.000 0.898 197 Q HN 0.402 nan 8.270 nan 0.000 0.426 198 E N 0.235 120.466 120.200 0.052 0.000 2.072 198 E HA -0.170 4.179 4.350 -0.002 0.000 0.191 198 E C 1.729 178.483 176.600 0.257 0.000 0.985 198 E CA 0.721 57.213 56.400 0.154 0.000 0.801 198 E CB -0.288 29.505 29.700 0.154 0.000 0.750 198 E HN 0.294 nan 8.360 nan 0.000 0.452 199 F N 2.880 122.862 119.950 0.054 0.000 2.069 199 F HA -0.228 4.298 4.527 -0.001 0.000 0.298 199 F C 1.879 177.721 175.800 0.070 0.000 1.113 199 F CA 1.551 59.578 58.000 0.044 0.000 1.214 199 F CB -0.285 38.705 39.000 -0.017 0.000 0.978 199 F HN -0.049 nan 8.300 nan 0.000 0.474 200 N N 0.615 119.356 118.700 0.068 0.000 2.104 200 N HA -0.222 4.517 4.740 -0.002 0.000 0.190 200 N C 2.061 177.511 175.510 -0.100 0.000 1.024 200 N CA 1.476 54.499 53.050 -0.046 0.000 0.853 200 N CB -0.609 37.907 38.487 0.047 0.000 1.008 200 N HN 0.381 nan 8.380 nan 0.000 0.424 201 R N -0.017 120.452 120.500 -0.052 0.000 2.083 201 R HA -0.139 4.200 4.340 -0.002 0.000 0.237 201 R C 1.791 177.982 176.300 -0.182 0.000 1.137 201 R CA 1.621 57.655 56.100 -0.109 0.000 0.951 201 R CB -0.197 30.030 30.300 -0.121 0.000 0.851 201 R HN 0.386 nan 8.270 nan 0.000 0.434 202 H N -0.235 118.740 119.070 -0.159 0.000 2.357 202 H HA -0.110 4.445 4.556 -0.002 0.000 0.301 202 H C 1.748 176.938 175.328 -0.231 0.000 1.082 202 H CA 1.535 57.480 56.048 -0.171 0.000 1.342 202 H CB -0.136 29.530 29.762 -0.160 0.000 1.389 202 H HN 0.129 nan 8.280 nan 0.000 0.511 203 L N 0.401 121.461 121.223 -0.272 0.000 2.012 203 L HA -0.153 4.186 4.340 -0.002 0.000 0.210 203 L C 1.860 178.640 176.870 -0.150 0.000 1.073 203 L CA 1.566 56.224 54.840 -0.303 0.000 0.748 203 L CB -0.613 41.142 42.059 -0.507 0.000 0.891 203 L HN 0.272 nan 8.230 nan 0.000 0.431 204 L N -1.130 120.016 121.223 -0.128 0.000 2.141 204 L HA -0.196 4.143 4.340 -0.002 0.000 0.209 204 L C 2.484 179.314 176.870 -0.067 0.000 1.094 204 L CA 0.991 55.783 54.840 -0.079 0.000 0.763 204 L CB -0.471 41.549 42.059 -0.065 0.000 0.908 204 L HN 0.404 nan 8.230 nan 0.000 0.437 205 Q N -0.762 118.988 119.800 -0.083 0.000 2.437 205 Q HA -0.132 4.206 4.340 -0.002 0.000 0.210 205 Q C 1.762 177.735 176.000 -0.045 0.000 0.972 205 Q CA 1.571 57.332 55.803 -0.070 0.000 0.903 205 Q CB -0.021 28.656 28.738 -0.103 0.000 0.967 205 Q HN 0.566 nan 8.270 nan 0.000 0.486 206 T N -3.225 111.305 114.554 -0.041 0.000 3.122 206 T HA 0.267 4.615 4.350 -0.002 0.000 0.250 206 T C 0.603 175.301 174.700 -0.003 0.000 1.067 206 T CA -0.241 61.848 62.100 -0.019 0.000 0.966 206 T CB 0.126 68.983 68.868 -0.018 0.000 1.002 206 T HN -0.038 nan 8.240 nan 0.000 0.542 207 M N 2.696 122.291 119.600 -0.008 0.000 2.247 207 M HA 0.389 4.867 4.480 -0.002 0.000 0.326 207 M C 1.031 177.343 176.300 0.019 0.000 1.134 207 M CA -0.730 54.576 55.300 0.010 0.000 1.136 207 M CB 1.229 33.827 32.600 -0.004 0.000 1.454 207 M HN 0.337 nan 8.290 nan 0.000 0.467 208 S N 0.000 115.726 115.700 0.043 0.000 2.498 208 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 208 S CA 0.000 58.227 58.200 0.044 0.000 1.107 208 S CB 0.000 63.247 63.200 0.078 0.000 0.593 208 S HN 0.000 nan 8.310 nan 0.000 0.517