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 1x8x_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASSNLIKQL QERGLVAQVT DEEALAERLA QGPIALYCGF DPTADSLHLG DATA SEQUENCE HLVPLLCLKR FQQAGHKPVA LVGGATGLIG DPSFKAAERK LNTEETVQEW DATA SEQUENCE VDKIRKQVAP FLDFDCGENS AIAANNYDWF GNMNVLTFLR DIGKHFSVNQ DATA SEQUENCE MINKEAVKQR LNREDQGISF TEFSYNLLQG YDFACLNKQY GVVLQIGGSD DATA SEQUENCE QWGNITSGID LTRRLHQNQV FGLTVPLITK ADGTKFGKTE GGAVWLDPKK DATA SEQUENCE TSPYKFYQFW INTADADVYR FLKFFTFMSI EEINALEEED KNSGKAPRAQ DATA SEQUENCE YVLAEQVTRL VHGEEGLQAA KR 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 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 A N 2.132 124.959 122.820 0.011 0.000 2.448 2 A HA 0.614 4.939 4.320 0.008 0.000 0.239 2 A C 0.375 177.963 177.584 0.007 0.000 1.080 2 A CA 0.060 52.103 52.037 0.009 0.000 0.779 2 A CB 0.423 19.430 19.000 0.010 0.000 1.026 2 A HN 0.779 nan 8.150 nan 0.000 0.499 3 S N 0.340 116.042 115.700 0.005 0.000 2.519 3 S HA 0.502 4.976 4.470 0.008 0.000 0.309 3 S C -0.029 174.572 174.600 0.002 0.000 1.100 3 S CA -0.224 57.976 58.200 0.001 0.000 1.059 3 S CB 0.944 64.144 63.200 -0.001 0.000 1.008 3 S HN 1.172 nan 8.310 nan 0.000 0.478 4 S N 3.357 119.059 115.700 0.003 0.000 2.585 4 S HA 0.283 4.757 4.470 0.008 0.000 0.273 4 S C 0.765 175.363 174.600 -0.004 0.000 1.339 4 S CA -0.428 57.778 58.200 0.010 0.000 1.028 4 S CB 0.152 63.369 63.200 0.030 0.000 0.906 4 S HN 0.816 nan 8.310 nan 0.000 0.528 5 N N 2.741 121.437 118.700 -0.007 0.000 2.230 5 N HA 0.057 4.801 4.740 0.008 0.000 0.202 5 N C 1.060 176.550 175.510 -0.034 0.000 1.119 5 N CA -0.059 52.981 53.050 -0.017 0.000 0.851 5 N CB -0.001 38.478 38.487 -0.014 0.000 0.990 5 N HN 0.505 nan 8.380 nan 0.000 0.497 6 L N 1.164 122.360 121.223 -0.044 0.000 2.042 6 L HA -0.069 4.276 4.340 0.008 0.000 0.210 6 L C 1.701 178.500 176.870 -0.119 0.000 1.076 6 L CA 1.503 56.280 54.840 -0.105 0.000 0.749 6 L CB -0.330 41.641 42.059 -0.148 0.000 0.893 6 L HN -0.001 nan 8.230 nan 0.000 0.432 7 I N -0.405 120.124 120.570 -0.067 0.000 2.252 7 I HA -0.253 3.922 4.170 0.008 0.000 0.245 7 I C 2.424 178.523 176.117 -0.028 0.000 1.102 7 I CA 1.265 62.545 61.300 -0.033 0.000 1.385 7 I CB -1.329 36.673 38.000 0.003 0.000 1.064 7 I HN 0.342 nan 8.210 nan 0.000 0.414 8 K N 0.604 120.988 120.400 -0.026 0.000 2.057 8 K HA -0.193 4.132 4.320 0.008 0.000 0.207 8 K C 2.119 178.703 176.600 -0.026 0.000 1.049 8 K CA 1.297 57.572 56.287 -0.020 0.000 0.931 8 K CB -0.178 32.313 32.500 -0.016 0.000 0.714 8 K HN 0.440 nan 8.250 nan 0.000 0.440 9 Q N 0.623 120.399 119.800 -0.040 0.000 2.124 9 Q HA -0.102 4.243 4.340 0.008 0.000 0.202 9 Q C 2.160 178.132 176.000 -0.047 0.000 0.977 9 Q CA 1.113 56.890 55.803 -0.043 0.000 0.850 9 Q CB -0.097 28.609 28.738 -0.053 0.000 0.901 9 Q HN 0.297 nan 8.270 nan 0.000 0.429 10 L N 0.371 121.556 121.223 -0.063 0.000 2.141 10 L HA -0.196 4.149 4.340 0.008 0.000 0.209 10 L C 2.380 179.238 176.870 -0.019 0.000 1.094 10 L CA 1.033 55.840 54.840 -0.055 0.000 0.763 10 L CB -0.299 41.719 42.059 -0.067 0.000 0.908 10 L HN 0.284 nan 8.230 nan 0.000 0.437 11 Q N -0.005 119.787 119.800 -0.014 0.000 2.124 11 Q HA -0.224 4.121 4.340 0.008 0.000 0.202 11 Q C 2.036 178.039 176.000 0.006 0.000 0.977 11 Q CA 1.480 57.282 55.803 -0.000 0.000 0.850 11 Q CB -0.090 28.646 28.738 -0.003 0.000 0.901 11 Q HN 0.552 nan 8.270 nan 0.000 0.429 12 E N 0.645 120.842 120.200 -0.004 0.000 2.118 12 E HA -0.194 4.161 4.350 0.008 0.000 0.195 12 E C 1.747 178.349 176.600 0.002 0.000 0.992 12 E CA 0.896 57.293 56.400 -0.005 0.000 0.804 12 E CB -0.099 29.593 29.700 -0.014 0.000 0.741 12 E HN 0.289 nan 8.360 nan 0.000 0.458 13 R N -0.277 120.229 120.500 0.009 0.000 2.313 13 R HA 0.069 4.414 4.340 0.008 0.000 0.199 13 R C 1.087 177.464 176.300 0.129 0.000 0.958 13 R CA 0.492 56.610 56.100 0.029 0.000 1.047 13 R CB 0.277 30.585 30.300 0.013 0.000 0.955 13 R HN 0.233 nan 8.270 nan 0.000 0.481 14 G N 1.316 110.187 108.800 0.118 0.000 2.176 14 G HA2 -0.254 3.711 3.960 0.008 0.000 0.252 14 G HA3 -0.254 3.711 3.960 0.008 0.000 0.252 14 G C 0.392 175.399 174.900 0.177 0.000 1.024 14 G CA -0.113 45.105 45.100 0.195 0.000 0.755 14 G HN 0.326 nan 8.290 nan 0.000 0.507 15 L N -0.325 120.932 121.223 0.056 0.000 2.653 15 L HA 0.294 4.639 4.340 0.008 0.000 0.231 15 L C 0.413 177.241 176.870 -0.070 0.000 1.153 15 L CA -0.015 54.780 54.840 -0.075 0.000 0.933 15 L CB 0.691 42.708 42.059 -0.071 0.000 1.175 15 L HN 0.133 nan 8.230 nan 0.000 0.473 16 V N -0.110 119.783 119.914 -0.035 0.000 2.350 16 V HA 0.394 4.519 4.120 0.008 0.000 0.285 16 V C 0.800 176.868 176.094 -0.044 0.000 1.014 16 V CA -0.106 62.181 62.300 -0.022 0.000 0.831 16 V CB 1.249 33.075 31.823 0.004 0.000 1.000 16 V HN 0.205 nan 8.190 nan 0.000 0.433 17 A N 4.321 127.103 122.820 -0.064 0.000 1.862 17 A HA 0.269 4.594 4.320 0.008 0.000 0.211 17 A C 0.775 178.278 177.584 -0.134 0.000 1.220 17 A CA 0.725 52.702 52.037 -0.101 0.000 0.616 17 A CB 0.192 19.120 19.000 -0.119 0.000 0.878 17 A HN 0.717 nan 8.150 nan 0.000 0.453 18 Q N -1.685 118.039 119.800 -0.127 0.000 2.421 18 Q HA 0.617 4.962 4.340 0.008 0.000 0.280 18 Q C -1.802 174.241 176.000 0.071 0.000 1.085 18 Q CA -0.540 55.123 55.803 -0.234 0.000 0.807 18 Q CB 2.839 31.076 28.738 -0.835 0.000 1.405 18 Q HN 0.299 nan 8.270 nan 0.000 0.419 19 V N 0.638 120.643 119.914 0.153 0.000 2.851 19 V HA 0.562 4.687 4.120 0.008 0.000 0.307 19 V C -1.133 175.203 176.094 0.405 0.000 1.129 19 V CA -0.395 62.098 62.300 0.322 0.000 0.932 19 V CB 2.404 34.334 31.823 0.178 0.000 1.024 19 V HN 0.921 nan 8.190 nan 0.000 0.426 20 T N 1.876 116.697 114.554 0.444 0.000 2.780 20 T HA 0.409 4.763 4.350 0.008 0.000 0.294 20 T C -0.176 174.726 174.700 0.338 0.000 0.949 20 T CA 0.104 62.429 62.100 0.374 0.000 1.074 20 T CB 0.678 69.685 68.868 0.232 0.000 0.910 20 T HN 0.951 nan 8.240 nan 0.000 0.501 21 D N 1.640 122.195 120.400 0.259 0.000 2.802 21 D HA -0.196 4.448 4.640 0.008 0.000 0.229 21 D C 0.783 177.206 176.300 0.204 0.000 1.203 21 D CA 0.892 55.035 54.000 0.238 0.000 0.712 21 D CB -0.474 40.517 40.800 0.319 0.000 0.973 21 D HN 0.958 nan 8.370 nan 0.000 0.407 22 E N 0.573 120.855 120.200 0.137 0.000 2.097 22 E HA -0.250 4.105 4.350 0.008 0.000 0.196 22 E C 1.598 178.216 176.600 0.029 0.000 1.000 22 E CA 1.338 57.783 56.400 0.074 0.000 0.804 22 E CB 0.191 29.927 29.700 0.061 0.000 0.740 22 E HN 0.531 nan 8.360 nan 0.000 0.454 23 E N -0.208 120.020 120.200 0.045 0.000 2.051 23 E HA -0.201 4.153 4.350 0.008 0.000 0.192 23 E C 2.037 178.645 176.600 0.012 0.000 0.991 23 E CA 0.948 57.364 56.400 0.026 0.000 0.799 23 E CB -0.138 29.585 29.700 0.038 0.000 0.748 23 E HN 0.375 nan 8.360 nan 0.000 0.449 24 A N 1.087 123.940 122.820 0.054 0.000 1.930 24 A HA -0.143 4.182 4.320 0.008 0.000 0.217 24 A C 2.128 179.602 177.584 -0.184 0.000 1.175 24 A CA 0.880 52.955 52.037 0.064 0.000 0.627 24 A CB -0.413 18.754 19.000 0.278 0.000 0.815 24 A HN 0.220 nan 8.150 nan 0.000 0.443 25 L N -0.157 120.840 121.223 -0.377 0.000 2.027 25 L HA -0.002 4.343 4.340 0.008 0.000 0.206 25 L C 2.600 179.259 176.870 -0.352 0.000 1.074 25 L CA 2.218 56.595 54.840 -0.771 0.000 0.745 25 L CB -0.887 40.849 42.059 -0.539 0.000 0.898 25 L HN 0.310 nan 8.230 nan 0.000 0.433 26 A N -0.863 121.857 122.820 -0.167 0.000 1.933 26 A HA -0.225 4.100 4.320 0.008 0.000 0.218 26 A C 2.194 179.739 177.584 -0.066 0.000 1.175 26 A CA 1.844 53.831 52.037 -0.084 0.000 0.628 26 A CB -0.617 18.359 19.000 -0.040 0.000 0.814 26 A HN 0.627 nan 8.150 nan 0.000 0.444 27 E N -1.091 119.068 120.200 -0.068 0.000 2.072 27 E HA -0.190 4.164 4.350 0.008 0.000 0.191 27 E C 2.295 178.874 176.600 -0.035 0.000 0.985 27 E CA 1.143 57.523 56.400 -0.032 0.000 0.801 27 E CB -0.086 29.608 29.700 -0.011 0.000 0.750 27 E HN 0.487 nan 8.360 nan 0.000 0.452 28 R N 1.138 121.582 120.500 -0.093 0.000 2.075 28 R HA -0.080 4.265 4.340 0.008 0.000 0.232 28 R C 2.065 178.349 176.300 -0.026 0.000 1.126 28 R CA 1.112 57.171 56.100 -0.068 0.000 0.963 28 R CB -0.480 29.720 30.300 -0.166 0.000 0.858 28 R HN 0.140 nan 8.270 nan 0.000 0.435 29 L N -0.192 120.999 121.223 -0.054 0.000 2.131 29 L HA -0.078 4.267 4.340 0.008 0.000 0.210 29 L C 2.328 179.276 176.870 0.130 0.000 1.092 29 L CA 1.276 56.142 54.840 0.044 0.000 0.759 29 L CB -0.515 41.542 42.059 -0.002 0.000 0.903 29 L HN 0.323 nan 8.230 nan 0.000 0.435 30 A N -0.825 122.030 122.820 0.058 0.000 2.016 30 A HA -0.149 4.176 4.320 0.008 0.000 0.217 30 A C 2.179 179.792 177.584 0.049 0.000 1.162 30 A CA 0.719 52.787 52.037 0.052 0.000 0.662 30 A CB -0.227 18.788 19.000 0.025 0.000 0.812 30 A HN 0.420 nan 8.150 nan 0.000 0.450 31 Q N -0.896 118.933 119.800 0.049 0.000 2.170 31 Q HA 0.189 4.534 4.340 0.008 0.000 0.203 31 Q C 0.984 177.016 176.000 0.053 0.000 0.976 31 Q CA 0.851 56.681 55.803 0.045 0.000 0.858 31 Q CB -0.070 28.695 28.738 0.045 0.000 0.907 31 Q HN 0.720 nan 8.270 nan 0.000 0.433 32 G N -0.608 108.241 108.800 0.081 0.000 2.324 32 G HA2 0.164 4.129 3.960 0.008 0.000 0.293 32 G HA3 0.164 4.129 3.960 0.008 0.000 0.293 32 G C -3.140 171.838 174.900 0.130 0.000 1.297 32 G CA -1.282 43.861 45.100 0.072 0.000 0.853 32 G HN -0.223 nan 8.290 nan 0.000 0.535 33 P HA 0.460 nan 4.420 nan 0.000 0.271 33 P C -0.040 177.410 177.300 0.250 0.000 1.220 33 P CA -0.099 63.076 63.100 0.125 0.000 0.768 33 P CB 0.680 32.383 31.700 0.004 0.000 0.848 34 I N -0.544 120.291 120.570 0.442 0.000 2.910 34 I HA 0.874 5.049 4.170 0.008 0.000 0.310 34 I C -0.721 175.503 176.117 0.177 0.000 1.043 34 I CA -1.634 59.796 61.300 0.217 0.000 1.053 34 I CB 2.345 40.415 38.000 0.116 0.000 1.242 34 I HN 0.183 nan 8.210 nan 0.000 0.452 35 A N 4.928 127.818 122.820 0.118 0.000 2.301 35 A HA 0.808 5.133 4.320 0.008 0.000 0.312 35 A C -0.428 177.198 177.584 0.071 0.000 1.182 35 A CA -0.590 51.502 52.037 0.093 0.000 0.826 35 A CB 0.656 19.715 19.000 0.099 0.000 1.134 35 A HN 0.859 nan 8.150 nan 0.000 0.501 36 L N 0.273 121.511 121.223 0.025 0.000 2.303 36 L HA 1.027 5.372 4.340 0.008 0.000 0.256 36 L C -0.732 176.164 176.870 0.043 0.000 1.034 36 L CA -1.153 53.665 54.840 -0.036 0.000 0.832 36 L CB 1.900 43.788 42.059 -0.285 0.000 1.403 36 L HN 0.872 nan 8.230 nan 0.000 0.419 37 Y N -0.450 119.729 120.300 -0.201 0.000 2.638 37 Y HA 0.783 5.338 4.550 0.008 0.000 0.335 37 Y C -1.541 174.229 175.900 -0.217 0.000 1.155 37 Y CA -1.314 56.689 58.100 -0.161 0.000 1.046 37 Y CB 1.572 39.961 38.460 -0.119 0.000 1.303 37 Y HN 1.037 nan 8.280 nan 0.000 0.460 38 C N 2.381 121.500 119.300 -0.303 0.000 2.880 38 C HA 0.931 5.396 4.460 0.008 0.000 0.320 38 C C 0.067 174.801 174.990 -0.427 0.000 1.176 38 C CA 0.261 58.926 59.018 -0.588 0.000 1.390 38 C CB 0.854 28.338 27.740 -0.426 0.000 1.846 38 C HN 1.368 nan 8.230 nan 0.000 0.478 39 G N 2.805 111.280 108.800 -0.540 0.000 2.417 39 G HA2 0.821 4.786 3.960 0.008 0.000 0.334 39 G HA3 0.821 4.786 3.960 0.008 0.000 0.334 39 G C -1.538 172.981 174.900 -0.635 0.000 1.150 39 G CA -0.322 44.625 45.100 -0.255 0.000 0.923 39 G HN 0.614 nan 8.290 nan 0.000 0.485 40 F N 0.114 120.140 119.950 0.126 0.000 2.557 40 F HA 0.332 4.864 4.527 0.009 0.000 0.316 40 F C -0.529 175.330 175.800 0.099 0.000 1.141 40 F CA -0.996 57.058 58.000 0.090 0.000 0.922 40 F CB 2.532 41.526 39.000 -0.010 0.000 1.194 40 F HN 0.194 nan 8.300 nan 0.000 0.443 41 D N 4.092 124.655 120.400 0.271 0.000 2.210 41 D HA 0.268 4.913 4.640 0.008 0.000 0.249 41 D C -2.218 174.205 176.300 0.204 0.000 1.062 41 D CA -1.712 52.434 54.000 0.243 0.000 0.891 41 D CB 1.520 42.480 40.800 0.266 0.000 1.186 41 D HN 0.174 nan 8.370 nan 0.000 0.432 42 P HA 0.060 nan 4.420 nan 0.000 0.231 42 P C 0.489 178.021 177.300 0.388 0.000 1.811 42 P CA -0.100 63.162 63.100 0.270 0.000 1.051 42 P CB -0.440 31.451 31.700 0.317 0.000 1.951 43 T N -1.359 113.350 114.554 0.258 0.000 3.100 43 T HA 0.433 4.788 4.350 0.008 0.000 0.253 43 T C 0.732 175.494 174.700 0.104 0.000 1.118 43 T CA 0.132 62.403 62.100 0.285 0.000 1.058 43 T CB 0.212 69.229 68.868 0.248 0.000 0.953 43 T HN 0.349 nan 8.240 nan 0.000 0.515 44 A N 1.732 124.386 122.820 -0.276 0.000 2.557 44 A HA 0.549 4.874 4.320 0.008 0.000 0.292 44 A C -0.525 176.282 177.584 -1.295 0.000 1.139 44 A CA -0.156 51.277 52.037 -1.007 0.000 0.665 44 A CB 0.394 19.213 19.000 -0.300 0.000 1.285 44 A HN 0.164 nan 8.150 nan 0.000 0.433 45 D N 0.128 119.617 120.400 -1.519 0.000 2.324 45 D HA 0.280 4.925 4.640 0.008 0.000 0.235 45 D C 0.280 176.301 176.300 -0.465 0.000 1.095 45 D CA 0.929 54.319 54.000 -1.015 0.000 0.871 45 D CB 0.263 40.597 40.800 -0.776 0.000 0.906 45 D HN 0.650 nan 8.370 nan 0.000 0.522 46 S N -1.032 114.449 115.700 -0.366 0.000 2.567 46 S HA 0.483 4.957 4.470 0.008 0.000 0.270 46 S C -1.235 173.396 174.600 0.051 0.000 1.152 46 S CA -0.960 57.164 58.200 -0.127 0.000 0.835 46 S CB 0.506 63.633 63.200 -0.123 0.000 1.115 46 S HN 0.101 nan 8.310 nan 0.000 0.459 47 L N 2.937 124.149 121.223 -0.018 0.000 2.431 47 L HA 0.654 4.998 4.340 0.008 0.000 0.260 47 L C 0.250 177.215 176.870 0.159 0.000 1.098 47 L CA -0.797 53.924 54.840 -0.198 0.000 0.800 47 L CB 0.867 42.660 42.059 -0.444 0.000 1.210 47 L HN 0.970 nan 8.230 nan 0.000 0.465 48 H N -2.349 116.922 119.070 0.336 0.000 3.043 48 H HA 0.395 4.956 4.556 0.008 0.000 0.302 48 H C 0.410 175.805 175.328 0.112 0.000 1.506 48 H CA -0.970 55.134 56.048 0.093 0.000 1.282 48 H CB 0.514 30.075 29.762 -0.335 0.000 1.914 48 H HN 0.306 nan 8.280 nan 0.000 0.625 49 L N -0.112 121.240 121.223 0.215 0.000 2.263 49 L HA -0.093 4.252 4.340 0.008 0.000 0.216 49 L C 2.310 179.387 176.870 0.345 0.000 1.111 49 L CA 1.593 56.558 54.840 0.208 0.000 0.773 49 L CB -0.697 41.251 42.059 -0.185 0.000 0.906 49 L HN 0.993 nan 8.230 nan 0.000 0.439 50 G N -1.306 107.734 108.800 0.400 0.000 2.471 50 G HA2 -0.227 3.738 3.960 0.008 0.000 0.219 50 G HA3 -0.227 3.738 3.960 0.008 0.000 0.219 50 G C 1.029 175.884 174.900 -0.075 0.000 1.125 50 G CA 0.491 45.697 45.100 0.176 0.000 0.775 50 G HN 0.494 nan 8.290 nan 0.000 0.548 51 H N -1.282 117.817 119.070 0.048 0.000 2.592 51 H HA 0.255 4.816 4.556 0.008 0.000 0.265 51 H C 2.041 177.423 175.328 0.090 0.000 0.955 51 H CA -0.220 55.871 56.048 0.071 0.000 1.175 51 H CB 0.318 30.071 29.762 -0.016 0.000 1.433 51 H HN 0.225 nan 8.280 nan 0.000 0.537 52 L N 0.449 121.802 121.223 0.218 0.000 2.012 52 L HA -0.163 4.181 4.340 0.008 0.000 0.210 52 L C 1.971 178.920 176.870 0.132 0.000 1.073 52 L CA 1.295 56.248 54.840 0.188 0.000 0.748 52 L CB -0.582 41.736 42.059 0.431 0.000 0.891 52 L HN 0.119 nan 8.230 nan 0.000 0.431 53 V N 0.260 120.215 119.914 0.069 0.000 2.255 53 V HA -0.232 3.893 4.120 0.008 0.000 0.247 53 V C -0.069 175.984 176.094 -0.069 0.000 1.051 53 V CA 2.430 64.628 62.300 -0.170 0.000 1.018 53 V CB -1.702 29.887 31.823 -0.389 0.000 0.641 53 V HN 0.368 nan 8.190 nan 0.000 0.445 54 P HA -0.129 nan 4.420 nan 0.000 0.217 54 P C 2.039 179.436 177.300 0.163 0.000 1.150 54 P CA 1.282 64.417 63.100 0.058 0.000 0.832 54 P CB -0.016 31.721 31.700 0.061 0.000 0.787 55 L N -0.898 120.451 121.223 0.211 0.000 2.017 55 L HA -0.163 4.181 4.340 0.008 0.000 0.208 55 L C 2.140 179.071 176.870 0.100 0.000 1.073 55 L CA 1.691 56.605 54.840 0.124 0.000 0.745 55 L CB -0.667 41.247 42.059 -0.242 0.000 0.894 55 L HN -0.032 nan 8.230 nan 0.000 0.432 56 L N -1.453 119.823 121.223 0.089 0.000 2.201 56 L HA -0.250 4.095 4.340 0.008 0.000 0.212 56 L C 2.641 179.623 176.870 0.187 0.000 1.105 56 L CA 0.675 55.628 54.840 0.187 0.000 0.775 56 L CB -0.605 41.519 42.059 0.110 0.000 0.913 56 L HN 0.405 nan 8.230 nan 0.000 0.440 57 C N -0.155 119.217 119.300 0.120 0.000 2.435 57 C HA -0.094 4.371 4.460 0.008 0.000 0.279 57 C C 2.743 177.920 174.990 0.312 0.000 1.321 57 C CA 0.389 59.509 59.018 0.171 0.000 1.752 57 C CB -0.646 27.171 27.740 0.127 0.000 1.959 57 C HN 0.439 nan 8.230 nan 0.000 0.500 58 L N 0.604 121.972 121.223 0.241 0.000 2.046 58 L HA -0.177 4.167 4.340 0.008 0.000 0.208 58 L C 2.659 179.693 176.870 0.273 0.000 1.077 58 L CA 1.608 56.584 54.840 0.227 0.000 0.747 58 L CB -0.617 41.547 42.059 0.175 0.000 0.896 58 L HN 0.377 nan 8.230 nan 0.000 0.432 59 K N 0.226 120.794 120.400 0.279 0.000 2.097 59 K HA -0.152 4.172 4.320 0.008 0.000 0.205 59 K C 2.247 179.041 176.600 0.322 0.000 1.050 59 K CA 0.998 57.452 56.287 0.277 0.000 0.938 59 K CB 0.092 32.792 32.500 0.332 0.000 0.718 59 K HN 0.197 nan 8.250 nan 0.000 0.442 60 R N -0.612 120.117 120.500 0.380 0.000 2.096 60 R HA -0.115 4.230 4.340 0.008 0.000 0.235 60 R C 2.185 178.570 176.300 0.141 0.000 1.127 60 R CA 1.597 57.866 56.100 0.282 0.000 0.968 60 R CB -0.330 30.034 30.300 0.107 0.000 0.861 60 R HN 0.177 nan 8.270 nan 0.000 0.440 61 F N 1.035 121.074 119.950 0.149 0.000 2.146 61 F HA -0.169 4.363 4.527 0.008 0.000 0.298 61 F C 2.833 178.744 175.800 0.185 0.000 1.096 61 F CA 1.461 59.565 58.000 0.173 0.000 1.275 61 F CB -0.196 38.872 39.000 0.113 0.000 1.008 61 F HN 0.055 nan 8.300 nan 0.000 0.480 62 Q N -0.027 119.950 119.800 0.296 0.000 2.124 62 Q HA -0.211 4.133 4.340 0.008 0.000 0.202 62 Q C 2.108 178.156 176.000 0.081 0.000 0.977 62 Q CA 1.279 57.177 55.803 0.158 0.000 0.850 62 Q CB -0.056 28.738 28.738 0.094 0.000 0.901 62 Q HN 0.409 nan 8.270 nan 0.000 0.429 63 Q N -0.593 119.258 119.800 0.086 0.000 2.226 63 Q HA -0.111 4.234 4.340 0.008 0.000 0.204 63 Q C 1.676 177.681 176.000 0.009 0.000 0.975 63 Q CA 1.273 57.097 55.803 0.035 0.000 0.866 63 Q CB -0.042 28.734 28.738 0.064 0.000 0.915 63 Q HN 0.442 nan 8.270 nan 0.000 0.440 64 A N -0.277 122.554 122.820 0.019 0.000 2.238 64 A HA 0.300 4.625 4.320 0.008 0.000 0.208 64 A C 1.481 178.955 177.584 -0.184 0.000 1.177 64 A CA 1.011 53.025 52.037 -0.038 0.000 0.804 64 A CB -0.059 18.955 19.000 0.024 0.000 0.823 64 A HN 0.452 nan 8.150 nan 0.000 0.482 65 G N -1.749 106.958 108.800 -0.154 0.000 2.179 65 G HA2 -0.172 3.793 3.960 0.008 0.000 0.220 65 G HA3 -0.172 3.793 3.960 0.008 0.000 0.220 65 G C 0.135 174.880 174.900 -0.258 0.000 0.990 65 G CA 0.124 45.091 45.100 -0.221 0.000 0.646 65 G HN 0.630 nan 8.290 nan 0.000 0.517 66 H N 0.291 119.417 119.070 0.094 0.000 2.508 66 H HA 0.471 5.032 4.556 0.008 0.000 0.358 66 H C 0.208 175.581 175.328 0.075 0.000 1.212 66 H CA 0.142 56.258 56.048 0.114 0.000 1.356 66 H CB 1.201 31.097 29.762 0.223 0.000 1.525 66 H HN 0.226 nan 8.280 nan 0.000 0.578 67 K N 3.216 123.722 120.400 0.175 0.000 2.281 67 K HA 0.233 4.558 4.320 0.008 0.000 0.272 67 K C -2.651 173.974 176.600 0.042 0.000 1.048 67 K CA -1.807 54.519 56.287 0.065 0.000 0.898 67 K CB 0.815 33.336 32.500 0.034 0.000 1.128 67 K HN 0.350 nan 8.250 nan 0.000 0.460 68 P HA 0.130 nan 4.420 nan 0.000 0.290 68 P C -0.871 176.401 177.300 -0.046 0.000 1.276 68 P CA -0.534 62.565 63.100 -0.003 0.000 0.808 68 P CB 1.567 33.277 31.700 0.018 0.000 0.966 69 V N 3.265 123.191 119.914 0.020 0.000 2.350 69 V HA 0.494 4.619 4.120 0.008 0.000 0.285 69 V C 0.442 176.633 176.094 0.161 0.000 1.014 69 V CA -0.769 61.552 62.300 0.035 0.000 0.831 69 V CB 1.239 33.080 31.823 0.030 0.000 1.000 69 V HN 0.691 nan 8.190 nan 0.000 0.433 70 A N 6.218 129.148 122.820 0.183 0.000 2.294 70 A HA 0.719 5.043 4.320 0.008 0.000 0.316 70 A C -0.609 177.170 177.584 0.325 0.000 1.359 70 A CA -0.288 51.943 52.037 0.323 0.000 0.956 70 A CB 0.355 19.541 19.000 0.310 0.000 1.155 70 A HN 0.898 nan 8.150 nan 0.000 0.544 71 L N 4.215 125.661 121.223 0.371 0.000 2.289 71 L HA 0.650 4.995 4.340 0.008 0.000 0.285 71 L C -0.950 176.117 176.870 0.328 0.000 1.049 71 L CA -0.551 54.476 54.840 0.311 0.000 0.804 71 L CB 1.442 43.696 42.059 0.325 0.000 1.195 71 L HN 0.390 nan 8.230 nan 0.000 0.428 72 V N 4.147 124.206 119.914 0.241 0.000 2.398 72 V HA 0.363 4.487 4.120 0.008 0.000 0.286 72 V C 0.879 177.070 176.094 0.162 0.000 1.026 72 V CA -0.480 61.952 62.300 0.219 0.000 0.868 72 V CB 1.401 33.317 31.823 0.156 0.000 0.982 72 V HN 0.914 nan 8.190 nan 0.000 0.443 73 G N 3.144 112.053 108.800 0.182 0.000 3.008 73 G HA2 0.294 4.259 3.960 0.008 0.000 0.272 73 G HA3 0.294 4.259 3.960 0.008 0.000 0.272 73 G C 1.116 176.095 174.900 0.132 0.000 0.764 73 G CA 0.331 45.526 45.100 0.159 0.000 2.029 73 G HN 1.027 nan 8.290 nan 0.000 0.587 74 G N 1.048 109.905 108.800 0.095 0.000 2.448 74 G HA2 0.009 3.974 3.960 0.008 0.000 0.219 74 G HA3 0.009 3.974 3.960 0.008 0.000 0.219 74 G C 1.580 176.592 174.900 0.185 0.000 1.127 74 G CA 1.440 46.587 45.100 0.078 0.000 0.766 74 G HN 0.705 nan 8.290 nan 0.000 0.552 75 A N 0.404 123.348 122.820 0.207 0.000 1.920 75 A HA 0.167 4.492 4.320 0.008 0.000 0.209 75 A C 2.563 180.179 177.584 0.054 0.000 1.229 75 A CA 1.854 54.000 52.037 0.182 0.000 0.671 75 A CB -0.717 18.362 19.000 0.131 0.000 0.886 75 A HN 0.365 nan 8.150 nan 0.000 0.461 76 T N -1.887 112.689 114.554 0.037 0.000 2.881 76 T HA -0.021 4.334 4.350 0.008 0.000 0.270 76 T C 1.718 176.558 174.700 0.233 0.000 1.068 76 T CA 1.400 63.517 62.100 0.027 0.000 1.131 76 T CB -0.709 68.137 68.868 -0.037 0.000 0.871 76 T HN 0.423 nan 8.240 nan 0.000 0.479 77 G N 0.804 109.722 108.800 0.197 0.000 2.679 77 G HA2 0.146 4.111 3.960 0.008 0.000 0.212 77 G HA3 0.146 4.111 3.960 0.008 0.000 0.212 77 G C 1.224 176.216 174.900 0.152 0.000 1.137 77 G CA 0.056 45.280 45.100 0.206 0.000 0.787 77 G HN 0.545 nan 8.290 nan 0.000 0.534 78 L N 0.064 121.355 121.223 0.113 0.000 2.607 78 L HA 0.303 4.648 4.340 0.008 0.000 0.228 78 L C 1.641 178.552 176.870 0.069 0.000 1.123 78 L CA -0.246 54.636 54.840 0.070 0.000 0.890 78 L CB 0.198 42.292 42.059 0.058 0.000 1.103 78 L HN 0.104 nan 8.230 nan 0.000 0.468 79 I N -0.750 119.888 120.570 0.114 0.000 3.366 79 I HA 0.341 4.516 4.170 0.008 0.000 0.267 79 I C 0.924 177.148 176.117 0.178 0.000 1.149 79 I CA 0.812 62.190 61.300 0.131 0.000 1.436 79 I CB -0.608 37.463 38.000 0.119 0.000 1.379 79 I HN 0.108 nan 8.210 nan 0.000 0.460 80 G N 3.126 112.077 108.800 0.250 0.000 3.355 80 G HA2 -0.140 3.825 3.960 0.008 0.000 0.686 80 G HA3 -0.140 3.825 3.960 0.008 0.000 0.686 80 G C -0.761 173.972 174.900 -0.278 0.000 1.097 80 G CA -0.597 44.538 45.100 0.058 0.000 0.881 80 G HN 0.227 nan 8.290 nan 0.000 0.550 81 D N 3.532 123.510 120.400 -0.704 0.000 2.336 81 D HA 0.426 5.071 4.640 0.008 0.000 0.249 81 D C -0.281 175.783 176.300 -0.394 0.000 1.213 81 D CA -2.017 51.309 54.000 -1.122 0.000 0.870 81 D CB 1.449 41.620 40.800 -1.048 0.000 1.076 81 D HN 0.170 nan 8.370 nan 0.000 0.483 82 P HA -0.003 nan 4.420 nan 0.000 0.245 82 P C -0.145 177.114 177.300 -0.068 0.000 1.206 82 P CA -0.192 62.849 63.100 -0.098 0.000 0.781 82 P CB 0.200 31.874 31.700 -0.044 0.000 0.994 83 S N 1.206 116.862 115.700 -0.073 0.000 2.998 83 S HA -0.043 4.432 4.470 0.008 0.000 0.348 83 S C 0.247 174.938 174.600 0.151 0.000 1.210 83 S CA 0.224 58.428 58.200 0.006 0.000 1.118 83 S CB -1.469 61.804 63.200 0.122 0.000 0.832 83 S HN 0.184 nan 8.310 nan 0.000 0.516 84 F N -0.117 119.843 119.950 0.016 0.000 3.100 84 F HA -0.226 4.306 4.527 0.009 0.000 0.283 84 F C 0.703 176.509 175.800 0.010 0.000 0.900 84 F CA 0.641 58.652 58.000 0.018 0.000 1.010 84 F CB -1.116 37.896 39.000 0.020 0.000 1.029 84 F HN 0.352 nan 8.300 nan 0.000 0.637 85 K N 0.049 120.505 120.400 0.095 0.000 2.182 85 K HA 0.748 5.072 4.320 0.008 0.000 0.262 85 K C 0.907 177.533 176.600 0.043 0.000 0.957 85 K CA 0.240 56.567 56.287 0.066 0.000 0.842 85 K CB 1.651 34.173 32.500 0.037 0.000 1.099 85 K HN -0.025 nan 8.250 nan 0.000 0.438 86 A N 1.759 124.606 122.820 0.045 0.000 1.897 86 A HA 0.138 4.463 4.320 0.008 0.000 0.215 86 A C 0.798 178.397 177.584 0.026 0.000 1.181 86 A CA 1.666 53.724 52.037 0.034 0.000 0.620 86 A CB -0.008 19.014 19.000 0.035 0.000 0.821 86 A HN 0.684 nan 8.150 nan 0.000 0.443 87 A N -0.812 122.025 122.820 0.028 0.000 2.435 87 A HA 0.597 4.922 4.320 0.008 0.000 0.296 87 A C -0.726 176.875 177.584 0.029 0.000 1.147 87 A CA -0.715 51.338 52.037 0.027 0.000 0.775 87 A CB 0.591 19.608 19.000 0.028 0.000 1.340 87 A HN 0.169 nan 8.150 nan 0.000 0.427 88 E N 1.027 121.246 120.200 0.031 0.000 2.442 88 E HA 0.032 4.387 4.350 0.008 0.000 0.262 88 E C -0.168 176.456 176.600 0.041 0.000 1.004 88 E CA 0.483 56.904 56.400 0.035 0.000 0.928 88 E CB 0.407 30.131 29.700 0.039 0.000 0.937 88 E HN 0.449 nan 8.360 nan 0.000 0.446 89 R N 1.771 122.296 120.500 0.043 0.000 2.490 89 R HA 0.123 4.467 4.340 0.008 0.000 0.278 89 R C 0.642 176.984 176.300 0.069 0.000 1.069 89 R CA -0.420 55.715 56.100 0.058 0.000 1.080 89 R CB 0.891 31.226 30.300 0.057 0.000 1.030 89 R HN 0.336 nan 8.270 nan 0.000 0.491 90 K N 2.682 123.132 120.400 0.084 0.000 2.436 90 K HA 0.037 4.362 4.320 0.008 0.000 0.275 90 K C -0.617 176.034 176.600 0.086 0.000 0.999 90 K CA -0.007 56.331 56.287 0.084 0.000 0.980 90 K CB 0.467 33.028 32.500 0.101 0.000 0.919 90 K HN 0.431 nan 8.250 nan 0.000 0.484 91 L N 4.837 126.098 121.223 0.063 0.000 2.265 91 L HA 0.207 4.552 4.340 0.008 0.000 0.288 91 L C 0.181 177.068 176.870 0.028 0.000 1.058 91 L CA -0.655 54.215 54.840 0.049 0.000 0.809 91 L CB 0.936 43.017 42.059 0.036 0.000 1.179 91 L HN 0.685 nan 8.230 nan 0.000 0.429 92 N N 1.008 119.714 118.700 0.010 0.000 2.472 92 N HA 0.315 5.059 4.740 0.008 0.000 0.289 92 N C -0.093 175.350 175.510 -0.112 0.000 1.156 92 N CA -0.391 52.617 53.050 -0.071 0.000 0.940 92 N CB 1.805 40.204 38.487 -0.147 0.000 1.200 92 N HN 0.533 nan 8.380 nan 0.000 0.511 93 T N -1.964 112.492 114.554 -0.163 0.000 2.860 93 T HA 0.132 4.487 4.350 0.008 0.000 0.299 93 T C 1.141 175.733 174.700 -0.179 0.000 1.045 93 T CA -0.330 61.685 62.100 -0.143 0.000 1.071 93 T CB 1.076 69.862 68.868 -0.138 0.000 0.985 93 T HN 0.346 nan 8.240 nan 0.000 0.537 94 E N 1.010 121.135 120.200 -0.125 0.000 2.077 94 E HA -0.167 4.188 4.350 0.008 0.000 0.193 94 E C 2.022 178.504 176.600 -0.197 0.000 0.989 94 E CA 1.466 57.785 56.400 -0.135 0.000 0.800 94 E CB -0.084 29.574 29.700 -0.069 0.000 0.746 94 E HN 0.743 nan 8.360 nan 0.000 0.452 95 E N 0.117 120.212 120.200 -0.174 0.000 2.085 95 E HA -0.140 4.215 4.350 0.008 0.000 0.194 95 E C 2.116 178.562 176.600 -0.258 0.000 0.994 95 E CA 1.573 57.865 56.400 -0.180 0.000 0.801 95 E CB -0.507 29.113 29.700 -0.135 0.000 0.743 95 E HN 0.130 nan 8.360 nan 0.000 0.453 96 T N 0.047 114.387 114.554 -0.356 0.000 2.812 96 T HA -0.067 4.287 4.350 0.008 0.000 0.264 96 T C 1.998 176.185 174.700 -0.854 0.000 1.042 96 T CA 1.037 62.770 62.100 -0.611 0.000 1.140 96 T CB -0.247 68.179 68.868 -0.737 0.000 0.870 96 T HN -0.036 nan 8.240 nan 0.000 0.445 97 V N 1.698 121.233 119.914 -0.632 0.000 2.407 97 V HA -0.209 3.916 4.120 0.008 0.000 0.248 97 V C 2.634 178.599 176.094 -0.216 0.000 1.055 97 V CA 1.726 63.785 62.300 -0.400 0.000 1.049 97 V CB -0.687 31.013 31.823 -0.205 0.000 0.662 97 V HN 0.505 nan 8.190 nan 0.000 0.455 98 Q N -0.285 119.362 119.800 -0.256 0.000 2.096 98 Q HA -0.247 4.097 4.340 0.008 0.000 0.204 98 Q C 2.263 178.195 176.000 -0.114 0.000 0.982 98 Q CA 1.781 57.456 55.803 -0.213 0.000 0.850 98 Q CB -0.010 28.583 28.738 -0.242 0.000 0.901 98 Q HN 0.602 nan 8.270 nan 0.000 0.422 99 E N -0.342 119.786 120.200 -0.120 0.000 2.106 99 E HA -0.164 4.191 4.350 0.008 0.000 0.192 99 E C 1.678 178.370 176.600 0.154 0.000 0.984 99 E CA 0.759 57.153 56.400 -0.011 0.000 0.806 99 E CB -0.313 29.374 29.700 -0.023 0.000 0.750 99 E HN 0.537 nan 8.360 nan 0.000 0.458 100 W N 0.962 122.231 121.300 -0.052 0.000 2.363 100 W HA -0.080 4.584 4.660 0.007 0.000 0.296 100 W C 2.308 178.805 176.519 -0.037 0.000 1.212 100 W CA 0.215 57.535 57.345 -0.043 0.000 1.260 100 W CB -1.277 28.167 29.460 -0.028 0.000 1.131 100 W HN -0.103 nan 8.180 nan 0.000 0.530 101 V N 0.811 120.837 119.914 0.187 0.000 2.287 101 V HA -0.306 3.819 4.120 0.008 0.000 0.248 101 V C 2.063 178.194 176.094 0.061 0.000 1.053 101 V CA 2.357 64.715 62.300 0.097 0.000 1.027 101 V CB -0.865 30.975 31.823 0.028 0.000 0.646 101 V HN -0.011 nan 8.190 nan 0.000 0.447 102 D N -0.092 120.334 120.400 0.044 0.000 2.123 102 D HA -0.157 4.488 4.640 0.008 0.000 0.196 102 D C 2.264 178.577 176.300 0.022 0.000 0.992 102 D CA 1.288 55.300 54.000 0.021 0.000 0.833 102 D CB -0.219 40.587 40.800 0.009 0.000 0.954 102 D HN 0.452 nan 8.370 nan 0.000 0.455 103 K N 0.158 120.582 120.400 0.041 0.000 2.057 103 K HA -0.015 4.310 4.320 0.008 0.000 0.206 103 K C 2.344 178.942 176.600 -0.003 0.000 1.050 103 K CA 0.565 56.861 56.287 0.014 0.000 0.935 103 K CB -0.006 32.501 32.500 0.011 0.000 0.715 103 K HN 0.164 nan 8.250 nan 0.000 0.439 104 I N 0.792 121.365 120.570 0.004 0.000 2.252 104 I HA -0.255 3.920 4.170 0.008 0.000 0.245 104 I C 2.717 178.825 176.117 -0.014 0.000 1.102 104 I CA 0.945 62.230 61.300 -0.024 0.000 1.385 104 I CB -0.193 37.796 38.000 -0.018 0.000 1.064 104 I HN 0.164 nan 8.210 nan 0.000 0.414 105 R N 1.605 122.113 120.500 0.013 0.000 2.083 105 R HA -0.208 4.137 4.340 0.008 0.000 0.237 105 R C 2.194 178.493 176.300 -0.002 0.000 1.137 105 R CA 1.687 57.800 56.100 0.021 0.000 0.951 105 R CB -0.053 30.261 30.300 0.023 0.000 0.851 105 R HN 0.283 nan 8.270 nan 0.000 0.434 106 K N 0.000 120.391 120.400 -0.016 0.000 2.148 106 K HA -0.187 4.138 4.320 0.008 0.000 0.204 106 K C 2.183 178.779 176.600 -0.006 0.000 1.050 106 K CA 1.412 57.679 56.287 -0.032 0.000 0.942 106 K CB -0.067 32.414 32.500 -0.032 0.000 0.724 106 K HN 0.324 nan 8.250 nan 0.000 0.446 107 Q N 0.786 120.593 119.800 0.013 0.000 2.172 107 Q HA -0.098 4.247 4.340 0.008 0.000 0.200 107 Q C 1.895 177.991 176.000 0.161 0.000 0.964 107 Q CA 0.894 56.732 55.803 0.058 0.000 0.855 107 Q CB 0.300 29.056 28.738 0.030 0.000 0.918 107 Q HN 0.085 nan 8.270 nan 0.000 0.444 108 V N 0.862 120.833 119.914 0.095 0.000 2.453 108 V HA -0.200 3.925 4.120 0.008 0.000 0.247 108 V C 2.368 178.638 176.094 0.293 0.000 1.048 108 V CA 1.412 63.800 62.300 0.145 0.000 1.049 108 V CB -0.917 30.892 31.823 -0.023 0.000 0.672 108 V HN 0.505 nan 8.190 nan 0.000 0.457 109 A N 0.884 123.811 122.820 0.178 0.000 1.896 109 A HA -0.233 4.092 4.320 0.008 0.000 0.220 109 A C 0.538 178.255 177.584 0.222 0.000 1.206 109 A CA 2.619 54.755 52.037 0.164 0.000 0.647 109 A CB -2.143 16.744 19.000 -0.187 0.000 0.828 109 A HN 0.537 nan 8.150 nan 0.000 0.455 110 P HA -0.112 nan 4.420 nan 0.000 0.221 110 P C 0.820 178.067 177.300 -0.089 0.000 1.145 110 P CA 0.906 63.968 63.100 -0.063 0.000 0.795 110 P CB -0.171 31.402 31.700 -0.212 0.000 0.775 111 F N -1.442 118.550 119.950 0.069 0.000 2.407 111 F HA 0.043 4.575 4.527 0.009 0.000 0.299 111 F C 1.336 177.181 175.800 0.075 0.000 1.097 111 F CA 0.742 58.779 58.000 0.062 0.000 1.422 111 F CB -0.241 38.787 39.000 0.047 0.000 1.067 111 F HN -0.180 nan 8.300 nan 0.000 0.539 112 L N -1.024 120.365 121.223 0.277 0.000 2.301 112 L HA 0.375 4.720 4.340 0.008 0.000 0.264 112 L C -0.763 176.183 176.870 0.127 0.000 1.016 112 L CA -1.196 53.727 54.840 0.137 0.000 0.821 112 L CB 1.315 43.379 42.059 0.007 0.000 1.346 112 L HN -0.359 nan 8.230 nan 0.000 0.429 113 D N 0.284 120.683 120.400 -0.001 0.000 2.317 113 D HA 0.244 4.889 4.640 0.008 0.000 0.234 113 D C -0.151 176.125 176.300 -0.040 0.000 1.112 113 D CA 0.013 54.035 54.000 0.038 0.000 0.840 113 D CB 0.891 41.691 40.800 0.001 0.000 1.078 113 D HN 0.269 nan 8.370 nan 0.000 0.486 114 F N 1.460 121.416 119.950 0.011 0.000 2.664 114 F HA 0.161 4.693 4.527 0.008 0.000 0.303 114 F C 0.927 176.729 175.800 0.004 0.000 1.092 114 F CA -0.271 57.734 58.000 0.009 0.000 1.305 114 F CB 0.703 39.708 39.000 0.008 0.000 1.054 114 F HN 0.206 nan 8.300 nan 0.000 0.565 115 D N 0.117 120.600 120.400 0.138 0.000 2.849 115 D HA 0.186 4.830 4.640 0.008 0.000 0.314 115 D C -0.400 175.925 176.300 0.041 0.000 1.210 115 D CA -0.094 53.955 54.000 0.082 0.000 0.756 115 D CB 0.044 40.889 40.800 0.076 0.000 1.222 115 D HN 0.158 nan 8.370 nan 0.000 0.521 116 C N 0.235 119.549 119.300 0.022 0.000 3.061 116 C HA 0.877 5.342 4.460 0.008 0.000 0.249 116 C C 1.087 176.078 174.990 0.001 0.000 2.060 116 C CA 0.058 59.079 59.018 0.005 0.000 1.649 116 C CB -0.632 27.104 27.740 -0.006 0.000 3.268 116 C HN 0.531 nan 8.230 nan 0.000 0.457 117 G N 1.989 110.794 108.800 0.008 0.000 2.568 117 G HA2 -0.170 3.795 3.960 0.008 0.000 0.222 117 G HA3 -0.170 3.795 3.960 0.008 0.000 0.222 117 G C 0.215 175.118 174.900 0.005 0.000 1.321 117 G CA 0.512 45.615 45.100 0.006 0.000 0.893 117 G HN 0.356 nan 8.290 nan 0.000 0.569 118 E N 1.394 121.597 120.200 0.005 0.000 2.267 118 E HA -0.074 4.280 4.350 0.008 0.000 0.197 118 E C 2.023 178.624 176.600 0.001 0.000 0.998 118 E CA 1.491 57.895 56.400 0.007 0.000 0.830 118 E CB -0.116 29.591 29.700 0.011 0.000 0.751 118 E HN 0.581 nan 8.360 nan 0.000 0.491 119 N N -0.173 118.522 118.700 -0.008 0.000 2.295 119 N HA 0.017 4.761 4.740 0.008 0.000 0.221 119 N C -0.517 174.968 175.510 -0.042 0.000 1.129 119 N CA -0.014 53.028 53.050 -0.013 0.000 0.836 119 N CB 0.287 38.767 38.487 -0.011 0.000 1.040 119 N HN -0.216 nan 8.380 nan 0.000 0.494 120 S N 0.668 116.339 115.700 -0.048 0.000 2.562 120 S HA 0.404 4.879 4.470 0.008 0.000 0.281 120 S C 0.625 175.111 174.600 -0.190 0.000 1.333 120 S CA -0.518 57.629 58.200 -0.088 0.000 1.052 120 S CB 0.785 63.972 63.200 -0.021 0.000 0.884 120 S HN 0.595 nan 8.310 nan 0.000 0.506 121 A N 3.032 125.596 122.820 -0.428 0.000 2.406 121 A HA 0.567 4.892 4.320 0.008 0.000 0.243 121 A C -0.051 177.220 177.584 -0.521 0.000 1.082 121 A CA -0.188 51.456 52.037 -0.656 0.000 0.786 121 A CB 0.021 18.273 19.000 -1.245 0.000 1.029 121 A HN 0.781 nan 8.150 nan 0.000 0.495 122 I N 0.220 120.612 120.570 -0.296 0.000 2.582 122 I HA 0.506 4.680 4.170 0.008 0.000 0.292 122 I C 0.272 176.443 176.117 0.089 0.000 1.066 122 I CA -0.511 60.746 61.300 -0.071 0.000 1.053 122 I CB 2.108 39.925 38.000 -0.305 0.000 1.241 122 I HN 0.718 nan 8.210 nan 0.000 0.421 123 A N 4.708 127.678 122.820 0.251 0.000 2.301 123 A HA 0.905 5.230 4.320 0.008 0.000 0.312 123 A C -0.402 177.270 177.584 0.147 0.000 1.182 123 A CA -0.279 51.900 52.037 0.237 0.000 0.826 123 A CB 1.032 20.170 19.000 0.230 0.000 1.134 123 A HN 0.820 nan 8.150 nan 0.000 0.501 124 A N 2.109 125.026 122.820 0.161 0.000 2.479 124 A HA 0.824 5.149 4.320 0.008 0.000 0.296 124 A C -0.805 176.853 177.584 0.123 0.000 1.121 124 A CA -0.741 51.403 52.037 0.177 0.000 0.743 124 A CB 1.422 20.568 19.000 0.243 0.000 1.323 124 A HN 0.885 nan 8.150 nan 0.000 0.415 125 N N 0.193 118.907 118.700 0.024 0.000 2.549 125 N HA 0.122 4.867 4.740 0.008 0.000 0.290 125 N C -0.305 174.924 175.510 -0.468 0.000 1.122 125 N CA -0.403 52.595 53.050 -0.087 0.000 0.885 125 N CB 1.140 39.614 38.487 -0.022 0.000 1.455 125 N HN 0.585 nan 8.380 nan 0.000 0.521 126 N N 2.492 120.867 118.700 -0.542 0.000 2.609 126 N HA -0.147 4.597 4.740 0.008 0.000 0.190 126 N C 1.005 175.956 175.510 -0.932 0.000 1.157 126 N CA 0.604 52.899 53.050 -1.258 0.000 0.918 126 N CB -0.444 37.858 38.487 -0.308 0.000 0.978 126 N HN 0.592 nan 8.380 nan 0.000 0.448 127 Y N 1.096 121.098 120.300 -0.496 0.000 2.439 127 Y HA -0.078 4.477 4.550 0.008 0.000 0.292 127 Y C 1.020 176.752 175.900 -0.281 0.000 1.130 127 Y CA 1.002 58.947 58.100 -0.259 0.000 1.254 127 Y CB -0.070 38.310 38.460 -0.134 0.000 1.000 127 Y HN -0.035 nan 8.280 nan 0.000 0.554 128 D N -0.531 119.679 120.400 -0.318 0.000 2.123 128 D HA -0.229 4.416 4.640 0.008 0.000 0.196 128 D C 1.535 177.794 176.300 -0.068 0.000 0.992 128 D CA 2.132 56.051 54.000 -0.136 0.000 0.833 128 D CB -0.594 40.191 40.800 -0.025 0.000 0.954 128 D HN 0.731 nan 8.370 nan 0.000 0.455 129 W N -1.868 119.360 121.300 -0.121 0.000 2.993 129 W HA 0.363 5.027 4.660 0.007 0.000 0.290 129 W C 1.515 177.865 176.519 -0.282 0.000 1.203 129 W CA -0.400 56.820 57.345 -0.209 0.000 1.582 129 W CB -0.838 28.474 29.460 -0.246 0.000 1.033 129 W HN -0.194 nan 8.180 nan 0.000 0.594 130 F N 1.170 121.021 119.950 -0.166 0.000 2.656 130 F HA 0.332 4.864 4.527 0.009 0.000 0.291 130 F C 2.492 178.049 175.800 -0.405 0.000 1.122 130 F CA 0.546 58.436 58.000 -0.184 0.000 1.427 130 F CB -0.158 38.727 39.000 -0.192 0.000 1.125 130 F HN 0.015 nan 8.300 nan 0.000 0.583 131 G N 0.642 109.077 108.800 -0.609 0.000 2.470 131 G HA2 -0.259 3.705 3.960 0.008 0.000 0.220 131 G HA3 -0.259 3.705 3.960 0.008 0.000 0.220 131 G C 1.134 175.781 174.900 -0.421 0.000 1.121 131 G CA 1.117 45.552 45.100 -1.109 0.000 0.766 131 G HN 0.428 nan 8.290 nan 0.000 0.553 132 N N -1.145 117.429 118.700 -0.211 0.000 2.194 132 N HA 0.137 4.881 4.740 0.008 0.000 0.231 132 N C 0.375 175.872 175.510 -0.021 0.000 1.247 132 N CA -0.377 52.626 53.050 -0.079 0.000 0.884 132 N CB -0.052 38.410 38.487 -0.040 0.000 1.146 132 N HN 0.276 nan 8.380 nan 0.000 0.516 133 M N 1.629 121.229 119.600 0.001 0.000 2.162 133 M HA 0.153 4.637 4.480 0.008 0.000 0.356 133 M C 0.030 176.360 176.300 0.050 0.000 1.303 133 M CA -0.280 55.055 55.300 0.059 0.000 1.116 133 M CB 0.681 33.369 32.600 0.147 0.000 1.632 133 M HN 0.042 nan 8.290 nan 0.000 0.469 134 N N 3.228 121.961 118.700 0.054 0.000 2.508 134 N HA -0.014 4.731 4.740 0.008 0.000 0.264 134 N C 0.653 176.214 175.510 0.084 0.000 1.216 134 N CA -0.073 53.007 53.050 0.050 0.000 0.943 134 N CB 1.438 39.950 38.487 0.042 0.000 1.113 134 N HN 0.757 nan 8.380 nan 0.000 0.447 135 V N 4.947 124.903 119.914 0.069 0.000 2.343 135 V HA -0.190 3.934 4.120 0.008 0.000 0.247 135 V C 2.224 178.411 176.094 0.155 0.000 1.051 135 V CA 1.615 63.981 62.300 0.111 0.000 1.036 135 V CB -0.366 31.496 31.823 0.065 0.000 0.654 135 V HN 0.648 nan 8.190 nan 0.000 0.451 136 L N -0.438 120.840 121.223 0.092 0.000 2.093 136 L HA -0.127 4.218 4.340 0.008 0.000 0.208 136 L C 2.584 179.494 176.870 0.066 0.000 1.085 136 L CA 2.001 56.883 54.840 0.070 0.000 0.755 136 L CB -1.030 41.052 42.059 0.038 0.000 0.904 136 L HN 0.330 nan 8.230 nan 0.000 0.435 137 T N -0.141 114.460 114.554 0.077 0.000 2.746 137 T HA -0.203 4.152 4.350 0.008 0.000 0.267 137 T C 1.571 176.313 174.700 0.070 0.000 1.039 137 T CA 1.413 63.548 62.100 0.058 0.000 1.142 137 T CB -0.302 68.602 68.868 0.060 0.000 0.866 137 T HN 0.257 nan 8.240 nan 0.000 0.444 138 F N 1.825 121.766 119.950 -0.014 0.000 2.084 138 F HA 0.029 4.560 4.527 0.007 0.000 0.296 138 F C 1.900 177.687 175.800 -0.021 0.000 1.111 138 F CA 1.108 59.094 58.000 -0.023 0.000 1.224 138 F CB -0.561 38.444 39.000 0.009 0.000 0.991 138 F HN 0.016 nan 8.300 nan 0.000 0.471 139 L N -0.106 121.100 121.223 -0.028 0.000 2.079 139 L HA -0.209 4.136 4.340 0.008 0.000 0.210 139 L C 2.604 179.377 176.870 -0.163 0.000 1.081 139 L CA 1.521 56.283 54.840 -0.129 0.000 0.752 139 L CB -0.591 41.511 42.059 0.071 0.000 0.896 139 L HN 0.138 nan 8.230 nan 0.000 0.433 140 R N -0.292 120.145 120.500 -0.105 0.000 2.046 140 R HA -0.061 4.283 4.340 0.008 0.000 0.223 140 R C 1.965 178.182 176.300 -0.138 0.000 1.179 140 R CA 1.213 57.252 56.100 -0.101 0.000 0.952 140 R CB -0.285 29.983 30.300 -0.054 0.000 0.843 140 R HN 0.193 nan 8.270 nan 0.000 0.439 141 D N 0.131 120.467 120.400 -0.106 0.000 2.263 141 D HA -0.098 4.546 4.640 0.008 0.000 0.208 141 D C 1.665 177.937 176.300 -0.048 0.000 0.971 141 D CA 1.230 55.186 54.000 -0.073 0.000 0.867 141 D CB 0.201 40.974 40.800 -0.044 0.000 0.929 141 D HN 0.296 nan 8.370 nan 0.000 0.492 142 I N -0.503 119.965 120.570 -0.170 0.000 3.443 142 I HA 0.090 4.264 4.170 0.008 0.000 0.277 142 I C 2.417 178.488 176.117 -0.077 0.000 1.169 142 I CA 0.424 61.658 61.300 -0.110 0.000 1.419 142 I CB -0.173 37.599 38.000 -0.380 0.000 1.331 142 I HN -0.088 nan 8.210 nan 0.000 0.458 143 G N 2.567 111.146 108.800 -0.368 0.000 2.462 143 G HA2 -0.273 3.692 3.960 0.008 0.000 0.220 143 G HA3 -0.273 3.692 3.960 0.008 0.000 0.220 143 G C 1.610 176.484 174.900 -0.044 0.000 1.121 143 G CA 1.038 45.998 45.100 -0.233 0.000 0.758 143 G HN 0.454 nan 8.290 nan 0.000 0.559 144 K N -0.047 120.260 120.400 -0.155 0.000 2.280 144 K HA -0.112 4.213 4.320 0.008 0.000 0.202 144 K C 1.375 177.824 176.600 -0.253 0.000 1.047 144 K CA 1.173 57.324 56.287 -0.228 0.000 0.942 144 K CB -0.341 31.942 32.500 -0.362 0.000 0.739 144 K HN 0.352 nan 8.250 nan 0.000 0.457 145 H N -0.471 118.610 119.070 0.019 0.000 2.526 145 H HA 0.184 4.744 4.556 0.007 0.000 0.274 145 H C -0.549 174.612 175.328 -0.278 0.000 0.999 145 H CA 0.036 56.017 56.048 -0.113 0.000 1.157 145 H CB -0.111 29.551 29.762 -0.167 0.000 1.407 145 H HN 0.064 nan 8.280 nan 0.000 0.568 146 F N 0.593 120.533 119.950 -0.017 0.000 2.467 146 F HA 0.251 4.782 4.527 0.006 0.000 0.336 146 F C 0.572 176.358 175.800 -0.023 0.000 1.123 146 F CA -0.809 57.172 58.000 -0.031 0.000 0.964 146 F CB 1.860 40.816 39.000 -0.074 0.000 1.136 146 F HN -0.230 nan 8.300 nan 0.000 0.447 147 S N 2.562 118.317 115.700 0.092 0.000 2.452 147 S HA 0.345 4.819 4.470 0.008 0.000 0.284 147 S C 0.843 175.520 174.600 0.128 0.000 1.171 147 S CA -0.656 57.592 58.200 0.081 0.000 1.064 147 S CB 0.954 64.172 63.200 0.031 0.000 0.967 147 S HN 0.465 nan 8.310 nan 0.000 0.484 148 V N 5.793 125.797 119.914 0.150 0.000 2.407 148 V HA -0.157 3.968 4.120 0.008 0.000 0.248 148 V C 2.149 178.355 176.094 0.185 0.000 1.055 148 V CA 2.211 64.642 62.300 0.218 0.000 1.049 148 V CB -1.125 30.831 31.823 0.221 0.000 0.662 148 V HN 0.836 nan 8.190 nan 0.000 0.455 149 N N -0.331 118.439 118.700 0.117 0.000 2.104 149 N HA -0.212 4.532 4.740 0.008 0.000 0.190 149 N C 1.974 177.539 175.510 0.092 0.000 1.024 149 N CA 1.372 54.476 53.050 0.090 0.000 0.853 149 N CB -0.133 38.390 38.487 0.060 0.000 1.008 149 N HN 0.569 nan 8.380 nan 0.000 0.424 150 Q N -0.019 119.832 119.800 0.085 0.000 2.079 150 Q HA -0.053 4.292 4.340 0.008 0.000 0.200 150 Q C 2.016 178.074 176.000 0.096 0.000 0.974 150 Q CA 1.064 56.911 55.803 0.072 0.000 0.840 150 Q CB -0.054 28.708 28.738 0.041 0.000 0.898 150 Q HN 0.478 nan 8.270 nan 0.000 0.430 151 M N 0.262 119.937 119.600 0.125 0.000 2.149 151 M HA -0.179 4.306 4.480 0.008 0.000 0.261 151 M C 1.922 178.348 176.300 0.209 0.000 1.064 151 M CA 1.111 56.480 55.300 0.114 0.000 1.102 151 M CB -0.204 32.405 32.600 0.016 0.000 1.369 151 M HN 0.199 nan 8.290 nan 0.000 0.408 152 I N 0.204 120.927 120.570 0.255 0.000 2.614 152 I HA -0.210 3.965 4.170 0.008 0.000 0.258 152 I C 1.578 177.765 176.117 0.116 0.000 1.189 152 I CA 1.240 62.663 61.300 0.205 0.000 1.462 152 I CB -1.383 36.694 38.000 0.128 0.000 1.092 152 I HN 0.366 nan 8.210 nan 0.000 0.442 153 N N 0.922 119.681 118.700 0.098 0.000 2.398 153 N HA -0.019 4.725 4.740 0.008 0.000 0.188 153 N C 0.417 175.968 175.510 0.068 0.000 1.122 153 N CA 0.207 53.300 53.050 0.071 0.000 0.866 153 N CB 0.346 38.873 38.487 0.065 0.000 0.970 153 N HN 0.218 nan 8.380 nan 0.000 0.462 154 K N 1.708 122.151 120.400 0.071 0.000 2.416 154 K HA -0.038 4.287 4.320 0.008 0.000 0.283 154 K C 1.138 177.743 176.600 0.008 0.000 1.037 154 K CA 0.102 56.425 56.287 0.060 0.000 0.995 154 K CB 1.155 33.685 32.500 0.050 0.000 0.938 154 K HN 0.283 nan 8.250 nan 0.000 0.475 155 E N 3.077 123.296 120.200 0.031 0.000 2.160 155 E HA -0.236 4.119 4.350 0.008 0.000 0.195 155 E C 1.404 177.766 176.600 -0.397 0.000 0.991 155 E CA 1.350 57.730 56.400 -0.033 0.000 0.810 155 E CB 0.173 29.964 29.700 0.152 0.000 0.742 155 E HN 0.654 nan 8.360 nan 0.000 0.466 156 A N 0.472 122.988 122.820 -0.507 0.000 2.024 156 A HA -0.139 4.185 4.320 0.008 0.000 0.220 156 A C 2.131 179.355 177.584 -0.600 0.000 1.164 156 A CA 1.744 53.175 52.037 -1.009 0.000 0.643 156 A CB -0.267 18.526 19.000 -0.345 0.000 0.806 156 A HN 0.366 nan 8.150 nan 0.000 0.451 157 V N -4.387 115.364 119.914 -0.273 0.000 3.432 157 V HA 0.261 4.386 4.120 0.008 0.000 0.298 157 V C 1.598 177.650 176.094 -0.069 0.000 1.464 157 V CA 0.726 62.954 62.300 -0.120 0.000 1.046 157 V CB -0.290 31.545 31.823 0.019 0.000 0.887 157 V HN 0.383 nan 8.190 nan 0.000 0.441 158 K N 1.864 122.211 120.400 -0.089 0.000 2.044 158 K HA -0.309 4.016 4.320 0.008 0.000 0.210 158 K C 2.280 178.864 176.600 -0.027 0.000 1.049 158 K CA 2.812 59.078 56.287 -0.034 0.000 0.927 158 K CB -0.198 32.287 32.500 -0.024 0.000 0.713 158 K HN 0.859 nan 8.250 nan 0.000 0.443 159 Q N -0.114 119.660 119.800 -0.043 0.000 2.096 159 Q HA -0.171 4.173 4.340 0.008 0.000 0.204 159 Q C 1.907 177.900 176.000 -0.012 0.000 0.982 159 Q CA 1.102 56.896 55.803 -0.015 0.000 0.850 159 Q CB -0.309 28.425 28.738 -0.006 0.000 0.901 159 Q HN 0.126 nan 8.270 nan 0.000 0.422 160 R N 0.556 121.043 120.500 -0.021 0.000 2.152 160 R HA 0.010 4.355 4.340 0.008 0.000 0.232 160 R C 2.010 178.302 176.300 -0.013 0.000 1.117 160 R CA 0.979 57.072 56.100 -0.011 0.000 0.981 160 R CB -0.247 30.049 30.300 -0.008 0.000 0.870 160 R HN 0.415 nan 8.270 nan 0.000 0.451 161 L N -0.656 120.558 121.223 -0.015 0.000 2.554 161 L HA 0.104 4.448 4.340 0.008 0.000 0.225 161 L C 1.379 178.240 176.870 -0.014 0.000 1.104 161 L CA 0.402 55.228 54.840 -0.023 0.000 0.866 161 L CB -0.011 42.033 42.059 -0.024 0.000 1.047 161 L HN 0.177 nan 8.230 nan 0.000 0.468 162 N N -0.353 118.343 118.700 -0.006 0.000 2.508 162 N HA 0.101 4.845 4.740 0.008 0.000 0.186 162 N C 0.265 175.776 175.510 0.002 0.000 1.034 162 N CA -0.268 52.782 53.050 0.000 0.000 0.885 162 N CB 0.482 38.972 38.487 0.006 0.000 1.135 162 N HN 0.106 nan 8.380 nan 0.000 0.435 163 R N 2.276 122.778 120.500 0.004 0.000 2.421 163 R HA 0.031 4.375 4.340 0.008 0.000 0.305 163 R C 0.351 176.653 176.300 0.004 0.000 1.039 163 R CA 0.207 56.311 56.100 0.007 0.000 1.003 163 R CB 0.407 30.713 30.300 0.010 0.000 0.959 163 R HN 0.371 nan 8.270 nan 0.000 0.427 164 E N 1.635 121.837 120.200 0.005 0.000 2.409 164 E HA -0.156 4.199 4.350 0.008 0.000 0.198 164 E C 0.462 177.065 176.600 0.005 0.000 1.024 164 E CA 0.794 57.196 56.400 0.003 0.000 0.861 164 E CB 0.122 29.824 29.700 0.004 0.000 0.788 164 E HN 0.608 nan 8.360 nan 0.000 0.521 165 D N 0.744 121.148 120.400 0.007 0.000 2.370 165 D HA -0.051 4.594 4.640 0.008 0.000 0.230 165 D C 0.286 176.592 176.300 0.010 0.000 1.143 165 D CA 0.046 54.051 54.000 0.009 0.000 0.834 165 D CB -0.009 40.798 40.800 0.011 0.000 0.944 165 D HN 0.269 nan 8.370 nan 0.000 0.504 166 Q N -2.084 117.720 119.800 0.007 0.000 2.829 166 Q HA 0.564 4.908 4.340 0.008 0.000 0.296 166 Q C -1.345 174.657 176.000 0.003 0.000 0.893 166 Q CA -1.310 54.498 55.803 0.008 0.000 0.772 166 Q CB 1.063 29.807 28.738 0.011 0.000 1.489 166 Q HN -0.002 nan 8.270 nan 0.000 0.420 167 G N 0.023 108.825 108.800 0.004 0.000 2.663 167 G HA2 0.677 4.641 3.960 0.008 0.000 0.299 167 G HA3 0.677 4.641 3.960 0.008 0.000 0.299 167 G C -2.030 172.872 174.900 0.003 0.000 1.372 167 G CA -0.731 44.367 45.100 -0.003 0.000 0.781 167 G HN 0.752 nan 8.290 nan 0.000 0.491 168 I N 0.872 121.440 120.570 -0.004 0.000 2.569 168 I HA 0.510 4.684 4.170 0.008 0.000 0.290 168 I C 0.458 176.592 176.117 0.028 0.000 1.088 168 I CA -0.720 60.591 61.300 0.018 0.000 1.047 168 I CB 2.070 40.090 38.000 0.032 0.000 1.237 168 I HN 0.757 nan 8.210 nan 0.000 0.421 169 S N 5.311 121.050 115.700 0.064 0.000 2.589 169 S HA 0.115 4.590 4.470 0.008 0.000 0.265 169 S C 0.795 175.494 174.600 0.165 0.000 1.342 169 S CA -0.274 57.989 58.200 0.105 0.000 1.005 169 S CB 0.773 64.036 63.200 0.105 0.000 0.909 169 S HN 0.692 nan 8.310 nan 0.000 0.555 170 F N 1.784 121.773 119.950 0.064 0.000 2.234 170 F HA -0.039 4.492 4.527 0.007 0.000 0.299 170 F C 2.350 178.243 175.800 0.154 0.000 1.087 170 F CA 1.898 59.973 58.000 0.125 0.000 1.340 170 F CB -1.012 38.038 39.000 0.082 0.000 1.031 170 F HN 0.726 nan 8.300 nan 0.000 0.500 171 T N 0.208 114.929 114.554 0.277 0.000 2.607 171 T HA -0.256 4.099 4.350 0.008 0.000 0.267 171 T C 1.732 176.487 174.700 0.092 0.000 1.049 171 T CA 2.070 64.271 62.100 0.168 0.000 1.162 171 T CB -0.411 68.535 68.868 0.131 0.000 0.863 171 T HN 0.397 nan 8.240 nan 0.000 0.424 172 E N -0.085 120.177 120.200 0.104 0.000 2.208 172 E HA -0.014 4.341 4.350 0.008 0.000 0.193 172 E C 1.835 178.496 176.600 0.102 0.000 0.988 172 E CA 0.377 56.836 56.400 0.097 0.000 0.828 172 E CB -0.203 29.537 29.700 0.066 0.000 0.763 172 E HN 0.416 nan 8.360 nan 0.000 0.478 173 F N 1.720 121.611 119.950 -0.097 0.000 2.293 173 F HA -0.157 4.375 4.527 0.008 0.000 0.300 173 F C 2.385 178.061 175.800 -0.205 0.000 1.086 173 F CA 1.484 59.390 58.000 -0.157 0.000 1.375 173 F CB -0.117 38.741 39.000 -0.237 0.000 1.045 173 F HN -0.077 nan 8.300 nan 0.000 0.516 174 S N -1.372 114.174 115.700 -0.258 0.000 2.527 174 S HA -0.178 4.297 4.470 0.008 0.000 0.222 174 S C 2.030 176.518 174.600 -0.187 0.000 0.985 174 S CA 0.307 58.321 58.200 -0.310 0.000 0.921 174 S CB -1.353 61.711 63.200 -0.228 0.000 0.772 174 S HN 0.543 nan 8.310 nan 0.000 0.529 175 Y N 3.309 123.492 120.300 -0.196 0.000 2.114 175 Y HA -0.293 4.261 4.550 0.008 0.000 0.282 175 Y C 2.315 178.147 175.900 -0.115 0.000 1.165 175 Y CA 2.083 60.104 58.100 -0.132 0.000 1.148 175 Y CB -0.841 37.580 38.460 -0.066 0.000 0.972 175 Y HN 0.448 nan 8.280 nan 0.000 0.504 176 N N -0.203 118.528 118.700 0.051 0.000 2.132 176 N HA -0.231 4.514 4.740 0.008 0.000 0.191 176 N C 1.454 176.908 175.510 -0.093 0.000 1.015 176 N CA 1.853 54.913 53.050 0.017 0.000 0.864 176 N CB -0.380 38.074 38.487 -0.055 0.000 1.006 176 N HN 0.331 nan 8.380 nan 0.000 0.430 177 L N 0.229 121.256 121.223 -0.327 0.000 2.093 177 L HA -0.030 4.314 4.340 0.008 0.000 0.208 177 L C 2.096 178.959 176.870 -0.012 0.000 1.085 177 L CA 1.016 55.572 54.840 -0.473 0.000 0.755 177 L CB -0.588 41.089 42.059 -0.636 0.000 0.904 177 L HN 0.280 nan 8.230 nan 0.000 0.435 178 L N -1.220 119.942 121.223 -0.101 0.000 1.994 178 L HA -0.251 4.094 4.340 0.008 0.000 0.208 178 L C 2.615 179.611 176.870 0.209 0.000 1.071 178 L CA 1.513 56.299 54.840 -0.090 0.000 0.745 178 L CB -0.618 41.062 42.059 -0.631 0.000 0.892 178 L HN 0.353 nan 8.230 nan 0.000 0.431 179 Q N 0.087 119.879 119.800 -0.015 0.000 2.170 179 Q HA -0.146 4.198 4.340 0.008 0.000 0.203 179 Q C 2.124 178.302 176.000 0.295 0.000 0.976 179 Q CA 1.527 57.421 55.803 0.152 0.000 0.858 179 Q CB -0.145 28.662 28.738 0.116 0.000 0.907 179 Q HN 0.506 nan 8.270 nan 0.000 0.433 180 G N -0.231 108.744 108.800 0.291 0.000 2.421 180 G HA2 -0.314 3.651 3.960 0.008 0.000 0.216 180 G HA3 -0.314 3.651 3.960 0.008 0.000 0.216 180 G C 1.119 176.257 174.900 0.398 0.000 1.171 180 G CA 0.821 46.142 45.100 0.369 0.000 0.775 180 G HN 0.498 nan 8.290 nan 0.000 0.543 181 Y N 1.903 122.394 120.300 0.318 0.000 2.293 181 Y HA -0.055 4.499 4.550 0.008 0.000 0.291 181 Y C 2.339 178.324 175.900 0.142 0.000 1.137 181 Y CA 1.360 59.607 58.100 0.245 0.000 1.202 181 Y CB -0.101 38.586 38.460 0.378 0.000 0.990 181 Y HN 0.173 nan 8.280 nan 0.000 0.537 182 D N -0.326 120.245 120.400 0.286 0.000 2.116 182 D HA -0.229 4.416 4.640 0.008 0.000 0.193 182 D C 2.031 178.291 176.300 -0.068 0.000 0.998 182 D CA 1.369 55.470 54.000 0.170 0.000 0.836 182 D CB -0.690 40.363 40.800 0.421 0.000 0.951 182 D HN 0.324 nan 8.370 nan 0.000 0.449 183 F N 1.509 121.442 119.950 -0.028 0.000 2.102 183 F HA -0.114 4.417 4.527 0.007 0.000 0.298 183 F C 2.269 177.965 175.800 -0.172 0.000 1.105 183 F CA 1.091 59.079 58.000 -0.020 0.000 1.239 183 F CB -0.862 38.216 39.000 0.130 0.000 0.991 183 F HN -0.063 nan 8.300 nan 0.000 0.474 184 A N -1.052 121.754 122.820 -0.023 0.000 1.902 184 A HA -0.252 4.073 4.320 0.008 0.000 0.217 184 A C 2.536 179.937 177.584 -0.304 0.000 1.181 184 A CA 1.692 53.642 52.037 -0.144 0.000 0.623 184 A CB -1.708 17.191 19.000 -0.169 0.000 0.818 184 A HN 0.566 nan 8.150 nan 0.000 0.443 185 C N -0.596 118.287 119.300 -0.695 0.000 2.453 185 C HA 0.001 4.466 4.460 0.008 0.000 0.277 185 C C 2.626 177.214 174.990 -0.671 0.000 1.262 185 C CA 1.127 59.582 59.018 -0.939 0.000 1.718 185 C CB -1.485 25.214 27.740 -1.735 0.000 2.031 185 C HN 0.597 nan 8.230 nan 0.000 0.480 186 L N 1.199 122.121 121.223 -0.502 0.000 2.141 186 L HA -0.115 4.229 4.340 0.008 0.000 0.209 186 L C 2.653 179.440 176.870 -0.137 0.000 1.094 186 L CA 1.738 56.420 54.840 -0.264 0.000 0.763 186 L CB -0.965 40.913 42.059 -0.302 0.000 0.908 186 L HN 0.590 nan 8.230 nan 0.000 0.437 187 N N 0.849 119.483 118.700 -0.110 0.000 2.106 187 N HA -0.248 4.496 4.740 0.008 0.000 0.188 187 N C 1.949 177.324 175.510 -0.225 0.000 1.029 187 N CA 1.444 54.444 53.050 -0.082 0.000 0.848 187 N CB 0.158 38.596 38.487 -0.082 0.000 1.007 187 N HN 0.097 nan 8.380 nan 0.000 0.423 188 K N 1.026 121.188 120.400 -0.397 0.000 2.026 188 K HA -0.113 4.212 4.320 0.008 0.000 0.208 188 K C 2.206 178.565 176.600 -0.401 0.000 1.048 188 K CA 1.583 57.562 56.287 -0.512 0.000 0.929 188 K CB -0.157 31.928 32.500 -0.693 0.000 0.713 188 K HN 0.350 nan 8.250 nan 0.000 0.439 189 Q N -1.625 117.892 119.800 -0.473 0.000 2.033 189 Q HA -0.077 4.268 4.340 0.008 0.000 0.196 189 Q C 1.135 176.776 176.000 -0.599 0.000 0.970 189 Q CA 1.438 56.865 55.803 -0.628 0.000 0.828 189 Q CB 0.046 28.192 28.738 -0.987 0.000 0.895 189 Q HN 0.386 nan 8.270 nan 0.000 0.440 190 Y N -1.238 119.002 120.300 -0.101 0.000 2.531 190 Y HA 0.358 4.912 4.550 0.008 0.000 0.249 190 Y C 1.094 176.973 175.900 -0.034 0.000 1.168 190 Y CA 0.047 58.116 58.100 -0.051 0.000 1.226 190 Y CB 0.868 39.309 38.460 -0.032 0.000 1.177 190 Y HN 0.203 nan 8.280 nan 0.000 0.527 191 G N 0.637 109.460 108.800 0.039 0.000 2.176 191 G HA2 -0.278 3.687 3.960 0.008 0.000 0.252 191 G HA3 -0.278 3.687 3.960 0.008 0.000 0.252 191 G C -0.073 174.883 174.900 0.093 0.000 1.024 191 G CA 0.201 45.325 45.100 0.040 0.000 0.755 191 G HN 0.133 nan 8.290 nan 0.000 0.507 192 V N 0.696 120.685 119.914 0.125 0.000 2.485 192 V HA 0.272 4.397 4.120 0.008 0.000 0.287 192 V C 1.639 177.891 176.094 0.264 0.000 1.022 192 V CA 0.810 63.224 62.300 0.190 0.000 1.067 192 V CB 1.382 33.325 31.823 0.201 0.000 0.967 192 V HN 1.084 nan 8.190 nan 0.000 0.479 193 V N 3.295 123.367 119.914 0.264 0.000 3.253 193 V HA 0.576 4.700 4.120 0.008 0.000 0.320 193 V C -0.264 176.093 176.094 0.439 0.000 1.442 193 V CA -0.067 62.415 62.300 0.303 0.000 1.097 193 V CB 0.637 32.605 31.823 0.242 0.000 1.008 193 V HN 0.551 nan 8.190 nan 0.000 0.463 194 L N 0.973 122.428 121.223 0.386 0.000 2.513 194 L HA 0.660 5.005 4.340 0.008 0.000 0.261 194 L C -1.160 175.678 176.870 -0.053 0.000 0.945 194 L CA -0.297 54.694 54.840 0.251 0.000 0.848 194 L CB 2.258 44.324 42.059 0.011 0.000 1.334 194 L HN 0.349 nan 8.230 nan 0.000 0.407 195 Q N 4.800 124.447 119.800 -0.255 0.000 2.340 195 Q HA 0.745 5.089 4.340 0.008 0.000 0.268 195 Q C -1.431 174.303 176.000 -0.443 0.000 1.031 195 Q CA -0.791 54.599 55.803 -0.688 0.000 0.804 195 Q CB 2.028 30.022 28.738 -1.239 0.000 1.286 195 Q HN 0.777 nan 8.270 nan 0.000 0.448 196 I N -0.318 119.967 120.570 -0.475 0.000 2.797 196 I HA 1.021 5.196 4.170 0.008 0.000 0.307 196 I C -0.252 175.678 176.117 -0.311 0.000 1.033 196 I CA -0.745 60.378 61.300 -0.295 0.000 1.071 196 I CB 2.321 40.172 38.000 -0.247 0.000 1.255 196 I HN 0.680 nan 8.210 nan 0.000 0.445 197 G N 1.544 110.234 108.800 -0.183 0.000 2.495 197 G HA2 0.520 4.485 3.960 0.008 0.000 0.294 197 G HA3 0.520 4.485 3.960 0.008 0.000 0.294 197 G C -0.769 174.075 174.900 -0.093 0.000 1.397 197 G CA -0.376 44.617 45.100 -0.178 0.000 0.790 197 G HN 1.003 nan 8.290 nan 0.000 0.486 198 G N -0.715 108.034 108.800 -0.085 0.000 2.667 198 G HA2 0.457 4.421 3.960 0.008 0.000 0.250 198 G HA3 0.457 4.421 3.960 0.008 0.000 0.250 198 G C 1.543 176.419 174.900 -0.040 0.000 1.212 198 G CA 1.052 46.110 45.100 -0.070 0.000 0.874 198 G HN 1.681 nan 8.290 nan 0.000 0.561 199 S N -0.072 115.582 115.700 -0.076 0.000 2.402 199 S HA -0.220 4.254 4.470 0.008 0.000 0.233 199 S C 1.600 176.160 174.600 -0.068 0.000 1.030 199 S CA 1.879 60.027 58.200 -0.086 0.000 1.003 199 S CB -0.266 62.839 63.200 -0.158 0.000 0.813 199 S HN 0.733 nan 8.310 nan 0.000 0.477 200 D N 0.402 120.765 120.400 -0.062 0.000 2.363 200 D HA -0.037 4.608 4.640 0.008 0.000 0.226 200 D C 1.407 177.846 176.300 0.233 0.000 1.020 200 D CA 0.295 54.317 54.000 0.036 0.000 0.892 200 D CB -0.366 40.480 40.800 0.076 0.000 0.900 200 D HN 0.359 nan 8.370 nan 0.000 0.531 201 Q N -0.716 119.180 119.800 0.161 0.000 2.319 201 Q HA 0.020 4.365 4.340 0.008 0.000 0.202 201 Q C 1.446 177.568 176.000 0.203 0.000 0.896 201 Q CA -0.307 55.590 55.803 0.156 0.000 0.942 201 Q CB -0.148 28.621 28.738 0.051 0.000 1.083 201 Q HN 0.519 nan 8.270 nan 0.000 0.510 202 W N 1.480 122.830 121.300 0.082 0.000 2.301 202 W HA -0.252 4.411 4.660 0.006 0.000 0.325 202 W C 1.641 178.224 176.519 0.105 0.000 1.250 202 W CA 2.146 59.541 57.345 0.082 0.000 1.261 202 W CB -0.518 28.993 29.460 0.086 0.000 1.157 202 W HN 0.236 nan 8.180 nan 0.000 0.473 203 G N 0.450 109.377 108.800 0.212 0.000 2.442 203 G HA2 -0.334 3.631 3.960 0.008 0.000 0.219 203 G HA3 -0.334 3.631 3.960 0.008 0.000 0.219 203 G C 1.323 176.240 174.900 0.028 0.000 1.141 203 G CA 1.222 46.367 45.100 0.076 0.000 0.763 203 G HN 0.252 nan 8.290 nan 0.000 0.554 204 N N 0.469 119.220 118.700 0.085 0.000 2.216 204 N HA 0.011 4.756 4.740 0.008 0.000 0.183 204 N C 2.203 177.759 175.510 0.077 0.000 1.017 204 N CA 0.555 53.675 53.050 0.116 0.000 0.861 204 N CB -0.146 38.447 38.487 0.177 0.000 0.986 204 N HN 0.360 nan 8.380 nan 0.000 0.428 205 I N 0.763 121.325 120.570 -0.013 0.000 2.233 205 I HA -0.211 3.964 4.170 0.008 0.000 0.243 205 I C 2.243 178.320 176.117 -0.065 0.000 1.093 205 I CA 1.342 62.619 61.300 -0.038 0.000 1.380 205 I CB -0.568 37.346 38.000 -0.143 0.000 1.067 205 I HN 0.226 nan 8.210 nan 0.000 0.413 206 T N -2.540 111.832 114.554 -0.304 0.000 2.915 206 T HA -0.093 4.262 4.350 0.008 0.000 0.269 206 T C 1.935 176.548 174.700 -0.146 0.000 1.071 206 T CA 1.400 63.305 62.100 -0.324 0.000 1.132 206 T CB -0.378 68.193 68.868 -0.496 0.000 0.878 206 T HN 0.142 nan 8.240 nan 0.000 0.479 207 S N 1.262 116.936 115.700 -0.044 0.000 2.402 207 S HA 0.106 4.581 4.470 0.008 0.000 0.229 207 S C 2.350 176.986 174.600 0.059 0.000 1.021 207 S CA 0.914 59.133 58.200 0.033 0.000 0.974 207 S CB -0.859 62.471 63.200 0.217 0.000 0.800 207 S HN 0.779 nan 8.310 nan 0.000 0.484 208 G N 1.400 110.283 108.800 0.139 0.000 2.403 208 G HA2 -0.060 3.905 3.960 0.008 0.000 0.216 208 G HA3 -0.060 3.905 3.960 0.008 0.000 0.216 208 G C 1.314 176.133 174.900 -0.135 0.000 1.154 208 G CA 0.328 45.555 45.100 0.212 0.000 0.784 208 G HN 0.473 nan 8.290 nan 0.000 0.538 209 I N 1.021 121.476 120.570 -0.192 0.000 2.252 209 I HA -0.116 4.059 4.170 0.008 0.000 0.245 209 I C 2.209 178.124 176.117 -0.338 0.000 1.102 209 I CA 1.114 62.174 61.300 -0.401 0.000 1.385 209 I CB -0.140 37.686 38.000 -0.290 0.000 1.064 209 I HN 0.045 nan 8.210 nan 0.000 0.414 210 D N 0.705 120.951 120.400 -0.257 0.000 2.117 210 D HA -0.162 4.483 4.640 0.008 0.000 0.198 210 D C 2.028 178.148 176.300 -0.300 0.000 0.982 210 D CA 1.109 54.951 54.000 -0.263 0.000 0.828 210 D CB -0.314 40.335 40.800 -0.252 0.000 0.967 210 D HN 0.167 nan 8.370 nan 0.000 0.464 211 L N 0.866 121.922 121.223 -0.279 0.000 2.093 211 L HA -0.088 4.257 4.340 0.008 0.000 0.208 211 L C 2.113 178.796 176.870 -0.311 0.000 1.085 211 L CA 1.602 56.274 54.840 -0.280 0.000 0.755 211 L CB -0.800 41.218 42.059 -0.069 0.000 0.904 211 L HN -0.077 nan 8.230 nan 0.000 0.435 212 T N -0.528 113.844 114.554 -0.304 0.000 2.788 212 T HA -0.199 4.156 4.350 0.008 0.000 0.268 212 T C 1.983 176.508 174.700 -0.290 0.000 1.044 212 T CA 1.561 63.478 62.100 -0.304 0.000 1.139 212 T CB -0.205 68.408 68.868 -0.425 0.000 0.867 212 T HN 0.377 nan 8.240 nan 0.000 0.454 213 R N 0.896 121.216 120.500 -0.300 0.000 2.075 213 R HA 0.018 4.363 4.340 0.008 0.000 0.232 213 R C 2.496 178.641 176.300 -0.259 0.000 1.126 213 R CA 1.087 57.037 56.100 -0.251 0.000 0.963 213 R CB -0.031 30.127 30.300 -0.237 0.000 0.858 213 R HN 0.288 nan 8.270 nan 0.000 0.435 214 R N 0.138 120.441 120.500 -0.328 0.000 2.092 214 R HA -0.058 4.287 4.340 0.008 0.000 0.231 214 R C 2.325 178.351 176.300 -0.457 0.000 1.119 214 R CA 1.306 57.172 56.100 -0.390 0.000 0.970 214 R CB -0.182 29.796 30.300 -0.538 0.000 0.864 214 R HN 0.296 nan 8.270 nan 0.000 0.440 215 L N -0.806 120.094 121.223 -0.540 0.000 2.168 215 L HA -0.032 4.312 4.340 0.008 0.000 0.203 215 L C 1.617 178.148 176.870 -0.566 0.000 1.078 215 L CA 0.870 55.340 54.840 -0.617 0.000 0.780 215 L CB -0.122 41.440 42.059 -0.829 0.000 0.939 215 L HN 0.277 nan 8.230 nan 0.000 0.451 216 H N -0.945 118.023 119.070 -0.170 0.000 2.893 216 H HA 0.190 4.751 4.556 0.008 0.000 0.270 216 H C 0.135 175.383 175.328 -0.134 0.000 1.095 216 H CA -0.105 55.858 56.048 -0.143 0.000 1.186 216 H CB 0.703 30.371 29.762 -0.156 0.000 1.562 216 H HN 0.125 nan 8.280 nan 0.000 0.536 217 Q N 0.829 120.581 119.800 -0.079 0.000 2.481 217 Q HA -0.172 4.173 4.340 0.008 0.000 0.272 217 Q C -0.780 175.172 176.000 -0.081 0.000 1.157 217 Q CA 0.435 56.186 55.803 -0.086 0.000 0.935 217 Q CB -1.881 26.821 28.738 -0.061 0.000 1.338 217 Q HN 0.384 nan 8.270 nan 0.000 0.494 218 N N 0.713 119.354 118.700 -0.098 0.000 2.321 218 N HA 0.258 5.003 4.740 0.008 0.000 0.299 218 N C -0.671 174.726 175.510 -0.189 0.000 1.048 218 N CA -0.630 52.353 53.050 -0.112 0.000 0.836 218 N CB 1.415 39.848 38.487 -0.090 0.000 1.269 218 N HN 0.248 nan 8.380 nan 0.000 0.486 219 Q N 1.804 121.488 119.800 -0.193 0.000 2.314 219 Q HA 0.407 4.751 4.340 0.008 0.000 0.257 219 Q C -0.606 175.130 176.000 -0.440 0.000 0.975 219 Q CA -0.550 55.056 55.803 -0.327 0.000 0.933 219 Q CB 0.587 29.151 28.738 -0.289 0.000 1.195 219 Q HN 0.514 nan 8.270 nan 0.000 0.426 220 V N 0.853 120.421 119.914 -0.577 0.000 3.113 220 V HA 0.736 4.861 4.120 0.008 0.000 0.316 220 V C -0.899 174.807 176.094 -0.647 0.000 1.125 220 V CA -0.920 61.094 62.300 -0.477 0.000 1.026 220 V CB 1.446 32.949 31.823 -0.534 0.000 1.080 220 V HN 0.633 nan 8.190 nan 0.000 0.444 221 F N -0.267 119.734 119.950 0.086 0.000 2.618 221 F HA 0.971 5.503 4.527 0.008 0.000 0.332 221 F C 0.736 176.640 175.800 0.173 0.000 1.061 221 F CA -0.304 57.755 58.000 0.097 0.000 0.974 221 F CB 2.215 41.256 39.000 0.069 0.000 1.310 221 F HN 0.947 nan 8.300 nan 0.000 0.491 222 G N 0.597 109.564 108.800 0.278 0.000 2.667 222 G HA2 0.681 4.646 3.960 0.008 0.000 0.298 222 G HA3 0.681 4.646 3.960 0.008 0.000 0.298 222 G C -2.433 172.577 174.900 0.184 0.000 1.377 222 G CA -0.744 44.437 45.100 0.135 0.000 0.964 222 G HN 0.768 nan 8.290 nan 0.000 0.493 223 L N 1.333 122.633 121.223 0.129 0.000 2.493 223 L HA 0.768 5.112 4.340 0.008 0.000 0.265 223 L C -0.242 176.704 176.870 0.127 0.000 0.954 223 L CA -0.605 54.344 54.840 0.180 0.000 0.844 223 L CB 2.487 44.622 42.059 0.127 0.000 1.302 223 L HN 0.807 nan 8.230 nan 0.000 0.405 224 T N 1.428 116.086 114.554 0.174 0.000 2.885 224 T HA 0.687 5.042 4.350 0.008 0.000 0.285 224 T C -0.095 174.606 174.700 0.001 0.000 1.019 224 T CA -0.612 61.540 62.100 0.087 0.000 1.010 224 T CB 1.733 70.692 68.868 0.153 0.000 1.022 224 T HN 0.560 nan 8.240 nan 0.000 0.466 225 V N -0.198 119.680 119.914 -0.060 0.000 2.743 225 V HA 0.725 4.849 4.120 0.008 0.000 0.301 225 V C -2.418 173.572 176.094 -0.173 0.000 1.057 225 V CA -2.594 59.626 62.300 -0.134 0.000 1.006 225 V CB 0.620 32.331 31.823 -0.186 0.000 1.024 225 V HN 0.878 nan 8.190 nan 0.000 0.473 226 P HA 0.149 nan 4.420 nan 0.000 0.272 226 P C -0.455 176.695 177.300 -0.249 0.000 1.240 226 P CA -0.455 62.512 63.100 -0.222 0.000 0.791 226 P CB 0.896 32.471 31.700 -0.210 0.000 0.978 227 L N 2.476 123.592 121.223 -0.179 0.000 2.477 227 L HA 0.107 4.452 4.340 0.008 0.000 0.272 227 L C 0.032 176.819 176.870 -0.137 0.000 1.157 227 L CA 0.049 54.804 54.840 -0.142 0.000 0.889 227 L CB -0.710 41.284 42.059 -0.109 0.000 1.158 227 L HN 0.136 nan 8.230 nan 0.000 0.473 228 I N 5.173 125.650 120.570 -0.155 0.000 2.452 228 I HA 0.181 4.355 4.170 0.008 0.000 0.287 228 I C 0.717 176.860 176.117 0.044 0.000 1.079 228 I CA 0.156 61.355 61.300 -0.169 0.000 1.387 228 I CB -0.098 37.654 38.000 -0.413 0.000 1.404 228 I HN 0.779 nan 8.210 nan 0.000 0.522 229 T N 4.412 119.066 114.554 0.166 0.000 2.930 229 T HA 0.632 4.987 4.350 0.008 0.000 0.290 229 T C -0.299 174.596 174.700 0.325 0.000 1.052 229 T CA -1.075 61.156 62.100 0.218 0.000 1.017 229 T CB 2.612 71.561 68.868 0.136 0.000 1.137 229 T HN 0.435 nan 8.240 nan 0.000 0.511 230 K N 0.367 120.924 120.400 0.263 0.000 2.207 230 K HA 0.658 4.983 4.320 0.008 0.000 0.255 230 K C 1.218 177.870 176.600 0.087 0.000 0.941 230 K CA -0.912 55.498 56.287 0.205 0.000 0.825 230 K CB 1.957 34.595 32.500 0.231 0.000 1.119 230 K HN 0.689 nan 8.250 nan 0.000 0.430 231 A N 1.966 124.797 122.820 0.018 0.000 1.948 231 A HA -0.219 4.106 4.320 0.008 0.000 0.220 231 A C 1.406 178.996 177.584 0.010 0.000 1.177 231 A CA 2.301 54.339 52.037 0.001 0.000 0.636 231 A CB -0.605 18.374 19.000 -0.035 0.000 0.815 231 A HN 0.899 nan 8.150 nan 0.000 0.449 232 D N -1.935 118.471 120.400 0.012 0.000 2.352 232 D HA 0.251 4.896 4.640 0.008 0.000 0.232 232 D C 1.195 177.509 176.300 0.023 0.000 1.055 232 D CA 0.993 55.000 54.000 0.011 0.000 0.891 232 D CB -0.795 40.007 40.800 0.003 0.000 0.897 232 D HN 0.826 nan 8.370 nan 0.000 0.529 233 G N -0.030 108.793 108.800 0.038 0.000 2.184 233 G HA2 -0.309 3.656 3.960 0.008 0.000 0.264 233 G HA3 -0.309 3.656 3.960 0.008 0.000 0.264 233 G C 0.572 175.501 174.900 0.048 0.000 0.975 233 G CA 0.867 45.991 45.100 0.041 0.000 0.642 233 G HN 0.830 nan 8.290 nan 0.000 0.536 234 T N -1.789 112.798 114.554 0.054 0.000 2.849 234 T HA 0.552 4.906 4.350 0.008 0.000 0.284 234 T C 0.373 175.122 174.700 0.082 0.000 1.004 234 T CA 0.143 62.273 62.100 0.050 0.000 1.021 234 T CB 1.889 70.777 68.868 0.033 0.000 1.013 234 T HN 0.487 nan 8.240 nan 0.000 0.527 235 K N 1.156 121.590 120.400 0.056 0.000 2.416 235 K HA 0.162 4.487 4.320 0.008 0.000 0.283 235 K C -0.421 176.237 176.600 0.097 0.000 1.037 235 K CA -0.631 55.697 56.287 0.069 0.000 0.995 235 K CB 0.037 32.540 32.500 0.006 0.000 0.938 235 K HN 0.585 nan 8.250 nan 0.000 0.475 236 F N 3.654 123.631 119.950 0.046 0.000 2.518 236 F HA 0.267 4.799 4.527 0.007 0.000 0.359 236 F C 1.253 177.044 175.800 -0.015 0.000 1.118 236 F CA 1.347 59.392 58.000 0.075 0.000 1.287 236 F CB 0.663 39.734 39.000 0.119 0.000 1.132 236 F HN 0.877 nan 8.300 nan 0.000 0.587 237 G N 3.909 111.987 108.800 -1.203 0.000 2.184 237 G HA2 -0.334 3.631 3.960 0.008 0.000 0.264 237 G HA3 -0.334 3.631 3.960 0.008 0.000 0.264 237 G C 0.200 174.716 174.900 -0.639 0.000 0.975 237 G CA 0.359 44.782 45.100 -1.128 0.000 0.642 237 G HN 0.853 nan 8.290 nan 0.000 0.536 238 K N 1.167 121.341 120.400 -0.377 0.000 2.235 238 K HA 0.616 4.941 4.320 0.008 0.000 0.266 238 K C 0.549 177.049 176.600 -0.167 0.000 0.980 238 K CA 0.143 56.269 56.287 -0.268 0.000 0.849 238 K CB 0.964 33.356 32.500 -0.179 0.000 1.098 238 K HN 0.329 nan 8.250 nan 0.000 0.445 239 T N -0.289 114.168 114.554 -0.161 0.000 2.883 239 T HA 0.269 4.624 4.350 0.008 0.000 0.284 239 T C 0.836 175.497 174.700 -0.066 0.000 1.041 239 T CA -0.724 61.325 62.100 -0.085 0.000 1.007 239 T CB 1.263 70.091 68.868 -0.067 0.000 1.220 239 T HN 0.613 nan 8.240 nan 0.000 0.552 240 E N 0.078 120.257 120.200 -0.035 0.000 2.204 240 E HA 0.021 4.375 4.350 0.008 0.000 0.194 240 E C 1.855 178.445 176.600 -0.016 0.000 0.989 240 E CA 0.920 57.306 56.400 -0.022 0.000 0.824 240 E CB -0.392 29.302 29.700 -0.009 0.000 0.756 240 E HN 0.848 nan 8.360 nan 0.000 0.477 241 G N 0.263 109.055 108.800 -0.014 0.000 3.141 241 G HA2 0.348 4.313 3.960 0.008 0.000 0.218 241 G HA3 0.348 4.313 3.960 0.008 0.000 0.218 241 G C 0.582 175.483 174.900 0.002 0.000 1.170 241 G CA 0.265 45.369 45.100 0.006 0.000 0.769 241 G HN 0.440 nan 8.290 nan 0.000 0.546 242 G N -0.724 108.044 108.800 -0.053 0.000 2.418 242 G HA2 0.385 4.350 3.960 0.008 0.000 0.206 242 G HA3 0.385 4.350 3.960 0.008 0.000 0.206 242 G C 0.176 174.920 174.900 -0.261 0.000 1.202 242 G CA -0.241 44.800 45.100 -0.099 0.000 1.061 242 G HN 1.213 nan 8.290 nan 0.000 0.563 243 A N -1.059 121.489 122.820 -0.454 0.000 2.287 243 A HA 0.694 5.019 4.320 0.008 0.000 0.273 243 A C 0.409 177.497 177.584 -0.826 0.000 1.091 243 A CA 0.400 51.946 52.037 -0.819 0.000 0.817 243 A CB 1.031 19.227 19.000 -1.340 0.000 1.069 243 A HN 1.775 nan 8.150 nan 0.000 0.492 244 V N 1.339 120.792 119.914 -0.770 0.000 2.304 244 V HA 0.150 4.274 4.120 0.008 0.000 0.269 244 V C -0.681 175.238 176.094 -0.292 0.000 1.036 244 V CA -0.310 61.683 62.300 -0.511 0.000 0.840 244 V CB -0.751 30.598 31.823 -0.791 0.000 1.036 244 V HN 0.781 nan 8.190 nan 0.000 0.466 245 W N 3.935 125.262 121.300 0.045 0.000 2.184 245 W HA 0.408 5.073 4.660 0.008 0.000 0.338 245 W C 1.208 177.781 176.519 0.089 0.000 1.257 245 W CA -0.719 56.677 57.345 0.086 0.000 1.243 245 W CB 0.513 29.995 29.460 0.037 0.000 1.122 245 W HN 0.387 nan 8.180 nan 0.000 0.585 246 L N 0.948 122.352 121.223 0.303 0.000 2.509 246 L HA 0.023 4.368 4.340 0.008 0.000 0.222 246 L C 0.645 177.608 176.870 0.156 0.000 1.123 246 L CA 0.301 55.207 54.840 0.111 0.000 0.856 246 L CB -0.533 41.583 42.059 0.095 0.000 0.985 246 L HN 0.388 nan 8.230 nan 0.000 0.456 247 D N 1.086 121.604 120.400 0.197 0.000 2.325 247 D HA 0.108 4.753 4.640 0.008 0.000 0.251 247 D C -1.706 174.672 176.300 0.131 0.000 1.196 247 D CA -2.126 51.946 54.000 0.119 0.000 0.866 247 D CB 1.861 42.665 40.800 0.006 0.000 1.101 247 D HN -0.137 nan 8.370 nan 0.000 0.476 248 P HA -0.111 nan 4.420 nan 0.000 0.219 248 P C 0.738 178.021 177.300 -0.028 0.000 1.146 248 P CA 1.273 64.345 63.100 -0.046 0.000 0.808 248 P CB 0.282 31.915 31.700 -0.112 0.000 0.779 249 K N -0.605 119.782 120.400 -0.022 0.000 2.366 249 K HA -0.015 4.310 4.320 0.008 0.000 0.198 249 K C 1.738 178.310 176.600 -0.046 0.000 1.044 249 K CA 0.905 57.169 56.287 -0.038 0.000 0.973 249 K CB -0.006 32.463 32.500 -0.053 0.000 0.767 249 K HN 0.195 nan 8.250 nan 0.000 0.475 250 K N -0.289 120.086 120.400 -0.041 0.000 2.214 250 K HA 0.071 4.396 4.320 0.008 0.000 0.201 250 K C 0.164 176.832 176.600 0.114 0.000 1.049 250 K CA 0.706 56.951 56.287 -0.070 0.000 0.978 250 K CB 0.852 33.157 32.500 -0.324 0.000 0.842 250 K HN -0.150 nan 8.250 nan 0.000 0.474 251 T N 1.788 116.451 114.554 0.182 0.000 2.906 251 T HA 0.142 4.497 4.350 0.008 0.000 0.302 251 T C -0.636 174.153 174.700 0.148 0.000 1.002 251 T CA -0.703 61.533 62.100 0.227 0.000 0.988 251 T CB 1.528 70.594 68.868 0.330 0.000 0.972 251 T HN 0.185 nan 8.240 nan 0.000 0.447 252 S N 3.701 119.470 115.700 0.115 0.000 2.573 252 S HA 0.171 4.646 4.470 0.008 0.000 0.277 252 S C -1.738 172.902 174.600 0.068 0.000 1.346 252 S CA -0.817 57.413 58.200 0.050 0.000 1.034 252 S CB 0.647 63.899 63.200 0.088 0.000 0.879 252 S HN 0.270 nan 8.310 nan 0.000 0.528 253 P HA -0.120 nan 4.420 nan 0.000 0.216 253 P C 1.113 178.576 177.300 0.272 0.000 1.150 253 P CA 1.094 64.159 63.100 -0.059 0.000 0.837 253 P CB -0.143 31.456 31.700 -0.168 0.000 0.786 254 Y N 1.096 121.466 120.300 0.115 0.000 2.145 254 Y HA -0.213 4.342 4.550 0.008 0.000 0.286 254 Y C 2.415 178.453 175.900 0.229 0.000 1.145 254 Y CA 1.824 60.010 58.100 0.144 0.000 1.148 254 Y CB -0.447 38.053 38.460 0.068 0.000 0.981 254 Y HN -0.218 nan 8.280 nan 0.000 0.507 255 K N -0.889 119.764 120.400 0.421 0.000 2.148 255 K HA -0.205 4.119 4.320 0.008 0.000 0.204 255 K C 2.079 178.861 176.600 0.305 0.000 1.050 255 K CA 1.415 57.901 56.287 0.332 0.000 0.942 255 K CB -0.536 32.125 32.500 0.268 0.000 0.724 255 K HN 0.351 nan 8.250 nan 0.000 0.446 256 F N 0.452 120.534 119.950 0.220 0.000 2.102 256 F HA -0.207 4.324 4.527 0.008 0.000 0.298 256 F C 2.052 178.075 175.800 0.372 0.000 1.105 256 F CA 1.468 59.628 58.000 0.267 0.000 1.239 256 F CB -0.495 38.747 39.000 0.402 0.000 0.991 256 F HN 0.095 nan 8.300 nan 0.000 0.474 257 Y N 0.802 121.295 120.300 0.322 0.000 2.224 257 Y HA -0.233 4.322 4.550 0.008 0.000 0.289 257 Y C 2.459 178.398 175.900 0.065 0.000 1.146 257 Y CA 1.803 60.024 58.100 0.200 0.000 1.182 257 Y CB -0.446 38.059 38.460 0.076 0.000 0.983 257 Y HN 0.062 nan 8.280 nan 0.000 0.524 258 Q N -0.564 119.340 119.800 0.174 0.000 2.124 258 Q HA -0.211 4.134 4.340 0.008 0.000 0.202 258 Q C 2.239 178.218 176.000 -0.036 0.000 0.977 258 Q CA 1.707 57.547 55.803 0.062 0.000 0.850 258 Q CB -0.910 27.874 28.738 0.078 0.000 0.901 258 Q HN 0.658 nan 8.270 nan 0.000 0.429 259 F N -0.536 119.276 119.950 -0.230 0.000 2.134 259 F HA -0.224 4.307 4.527 0.008 0.000 0.299 259 F C 1.610 177.106 175.800 -0.507 0.000 1.097 259 F CA 1.429 59.166 58.000 -0.439 0.000 1.264 259 F CB -0.321 38.259 39.000 -0.700 0.000 1.001 259 F HN 0.031 nan 8.300 nan 0.000 0.479 260 W N 0.053 121.158 121.300 -0.326 0.000 2.418 260 W HA -0.097 4.568 4.660 0.008 0.000 0.292 260 W C 2.250 178.541 176.519 -0.379 0.000 1.213 260 W CA 0.133 57.237 57.345 -0.403 0.000 1.283 260 W CB -0.292 28.958 29.460 -0.350 0.000 1.119 260 W HN -0.056 nan 8.180 nan 0.000 0.542 261 I N 0.835 121.309 120.570 -0.161 0.000 2.361 261 I HA -0.274 3.901 4.170 0.008 0.000 0.251 261 I C 1.799 177.836 176.117 -0.134 0.000 1.133 261 I CA 1.515 62.733 61.300 -0.136 0.000 1.413 261 I CB -1.370 36.584 38.000 -0.077 0.000 1.073 261 I HN 0.117 nan 8.210 nan 0.000 0.424 262 N N 0.507 119.079 118.700 -0.213 0.000 2.521 262 N HA -0.070 4.675 4.740 0.008 0.000 0.188 262 N C 0.197 175.553 175.510 -0.256 0.000 1.146 262 N CA 0.209 53.125 53.050 -0.224 0.000 0.893 262 N CB -0.052 38.278 38.487 -0.262 0.000 0.975 262 N HN 0.141 nan 8.380 nan 0.000 0.451 263 T N 0.911 115.309 114.554 -0.260 0.000 2.905 263 T HA 0.202 4.556 4.350 0.008 0.000 0.299 263 T C 0.312 174.898 174.700 -0.189 0.000 1.024 263 T CA 0.100 62.078 62.100 -0.204 0.000 1.151 263 T CB 0.616 69.447 68.868 -0.062 0.000 0.987 263 T HN 0.323 nan 8.240 nan 0.000 0.535 264 A N 2.982 125.682 122.820 -0.199 0.000 2.445 264 A HA 0.200 4.525 4.320 0.008 0.000 0.242 264 A C 1.419 178.882 177.584 -0.203 0.000 1.075 264 A CA -0.664 51.270 52.037 -0.171 0.000 0.777 264 A CB 0.169 19.081 19.000 -0.146 0.000 1.013 264 A HN 0.867 nan 8.150 nan 0.000 0.493 265 D N 1.807 122.124 120.400 -0.137 0.000 2.149 265 D HA -0.161 4.484 4.640 0.008 0.000 0.198 265 D C 2.106 178.347 176.300 -0.099 0.000 0.990 265 D CA 1.899 55.833 54.000 -0.110 0.000 0.839 265 D CB -0.262 40.526 40.800 -0.019 0.000 0.948 265 D HN 0.670 nan 8.370 nan 0.000 0.460 266 A N 0.867 123.626 122.820 -0.103 0.000 2.019 266 A HA -0.154 4.171 4.320 0.008 0.000 0.219 266 A C 1.586 179.057 177.584 -0.187 0.000 1.164 266 A CA 1.447 53.429 52.037 -0.092 0.000 0.644 266 A CB -0.007 18.945 19.000 -0.079 0.000 0.805 266 A HN 0.074 nan 8.150 nan 0.000 0.449 267 D N -1.345 118.835 120.400 -0.366 0.000 2.388 267 D HA 0.046 4.690 4.640 0.008 0.000 0.208 267 D C 1.801 177.591 176.300 -0.850 0.000 1.035 267 D CA 0.531 54.094 54.000 -0.727 0.000 0.875 267 D CB -0.134 39.963 40.800 -1.172 0.000 0.984 267 D HN 0.169 nan 8.370 nan 0.000 0.508 268 V N 0.874 120.429 119.914 -0.598 0.000 2.324 268 V HA -0.306 3.818 4.120 0.008 0.000 0.250 268 V C 1.802 177.596 176.094 -0.501 0.000 1.060 268 V CA 1.800 63.782 62.300 -0.530 0.000 1.042 268 V CB -0.434 31.029 31.823 -0.600 0.000 0.650 268 V HN 0.112 nan 8.190 nan 0.000 0.450 269 Y N 0.124 120.334 120.300 -0.150 0.000 2.314 269 Y HA -0.063 4.492 4.550 0.008 0.000 0.293 269 Y C 2.628 178.425 175.900 -0.172 0.000 1.129 269 Y CA 1.741 59.768 58.100 -0.122 0.000 1.201 269 Y CB -0.530 37.862 38.460 -0.113 0.000 0.999 269 Y HN 0.177 nan 8.280 nan 0.000 0.541 270 R N -0.552 119.856 120.500 -0.154 0.000 2.073 270 R HA -0.114 4.231 4.340 0.008 0.000 0.229 270 R C 1.708 177.739 176.300 -0.449 0.000 1.120 270 R CA 1.296 57.167 56.100 -0.381 0.000 0.967 270 R CB -0.359 29.726 30.300 -0.359 0.000 0.862 270 R HN 0.144 nan 8.270 nan 0.000 0.436 271 F N 0.894 120.660 119.950 -0.306 0.000 2.234 271 F HA -0.078 4.453 4.527 0.007 0.000 0.299 271 F C 1.948 177.774 175.800 0.044 0.000 1.087 271 F CA 0.691 58.710 58.000 0.032 0.000 1.340 271 F CB -0.670 38.478 39.000 0.247 0.000 1.031 271 F HN 0.047 nan 8.300 nan 0.000 0.500 272 L N -0.364 120.916 121.223 0.096 0.000 2.083 272 L HA -0.232 4.113 4.340 0.008 0.000 0.209 272 L C 2.302 179.158 176.870 -0.023 0.000 1.083 272 L CA 1.362 56.213 54.840 0.018 0.000 0.752 272 L CB -0.476 41.579 42.059 -0.007 0.000 0.899 272 L HN 0.068 nan 8.230 nan 0.000 0.433 273 K N -0.585 119.757 120.400 -0.097 0.000 2.103 273 K HA -0.067 4.258 4.320 0.008 0.000 0.204 273 K C 2.026 178.602 176.600 -0.041 0.000 1.052 273 K CA 1.170 57.391 56.287 -0.110 0.000 0.945 273 K CB -0.107 32.291 32.500 -0.169 0.000 0.722 273 K HN 0.204 nan 8.250 nan 0.000 0.443 274 F N -0.533 119.309 119.950 -0.180 0.000 2.163 274 F HA -0.078 4.454 4.527 0.008 0.000 0.297 274 F C 1.462 176.855 175.800 -0.678 0.000 1.094 274 F CA 0.438 58.146 58.000 -0.486 0.000 1.290 274 F CB 0.055 38.615 39.000 -0.733 0.000 1.017 274 F HN -0.057 nan 8.300 nan 0.000 0.483 275 F N -0.087 119.867 119.950 0.007 0.000 2.695 275 F HA 0.125 4.656 4.527 0.008 0.000 0.303 275 F C 0.965 176.661 175.800 -0.173 0.000 1.091 275 F CA -0.063 57.870 58.000 -0.112 0.000 1.300 275 F CB -0.160 38.705 39.000 -0.225 0.000 1.071 275 F HN -0.227 nan 8.300 nan 0.000 0.578 276 T N -4.244 110.262 114.554 -0.081 0.000 2.864 276 T HA 0.420 4.775 4.350 0.008 0.000 0.289 276 T C -0.154 174.384 174.700 -0.269 0.000 1.082 276 T CA -0.456 61.600 62.100 -0.073 0.000 1.009 276 T CB 1.192 70.059 68.868 -0.002 0.000 1.234 276 T HN -0.081 nan 8.240 nan 0.000 0.526 277 F N 0.241 120.207 119.950 0.026 0.000 2.647 277 F HA 0.462 4.994 4.527 0.008 0.000 0.300 277 F C 0.967 176.774 175.800 0.012 0.000 1.106 277 F CA -0.789 57.223 58.000 0.021 0.000 1.313 277 F CB 0.013 39.028 39.000 0.025 0.000 1.007 277 F HN 0.229 nan 8.300 nan 0.000 0.536 278 M N 0.649 120.311 119.600 0.104 0.000 2.248 278 M HA 0.096 4.581 4.480 0.008 0.000 0.337 278 M C 0.949 177.275 176.300 0.044 0.000 1.121 278 M CA -0.134 55.209 55.300 0.071 0.000 1.155 278 M CB 0.634 33.261 32.600 0.045 0.000 1.514 278 M HN 0.206 nan 8.290 nan 0.000 0.452 279 S N 2.444 118.170 115.700 0.043 0.000 2.584 279 S HA 0.148 4.623 4.470 0.008 0.000 0.270 279 S C 1.134 175.741 174.600 0.011 0.000 1.346 279 S CA -0.827 57.389 58.200 0.026 0.000 1.018 279 S CB 0.673 63.888 63.200 0.025 0.000 0.899 279 S HN 0.610 nan 8.310 nan 0.000 0.542 280 I N 1.386 121.957 120.570 0.000 0.000 2.361 280 I HA -0.105 4.070 4.170 0.008 0.000 0.251 280 I C 2.349 178.463 176.117 -0.005 0.000 1.133 280 I CA 1.393 62.688 61.300 -0.007 0.000 1.413 280 I CB -1.692 36.299 38.000 -0.014 0.000 1.073 280 I HN 0.720 nan 8.210 nan 0.000 0.424 281 E N 0.613 120.812 120.200 -0.001 0.000 2.051 281 E HA -0.236 4.119 4.350 0.008 0.000 0.192 281 E C 2.126 178.727 176.600 0.003 0.000 0.991 281 E CA 1.233 57.632 56.400 -0.002 0.000 0.799 281 E CB -0.239 29.461 29.700 0.000 0.000 0.748 281 E HN 0.467 nan 8.360 nan 0.000 0.449 282 E N 0.184 120.392 120.200 0.013 0.000 2.077 282 E HA -0.167 4.187 4.350 0.008 0.000 0.193 282 E C 1.965 178.582 176.600 0.028 0.000 0.989 282 E CA 0.973 57.386 56.400 0.022 0.000 0.800 282 E CB -0.070 29.648 29.700 0.030 0.000 0.746 282 E HN 0.237 nan 8.360 nan 0.000 0.452 283 I N 0.999 121.586 120.570 0.029 0.000 2.226 283 I HA -0.278 3.896 4.170 0.008 0.000 0.245 283 I C 2.077 178.211 176.117 0.029 0.000 1.100 283 I CA 1.230 62.559 61.300 0.050 0.000 1.374 283 I CB -0.420 37.605 38.000 0.041 0.000 1.057 283 I HN 0.185 nan 8.210 nan 0.000 0.413 284 N N 0.796 119.490 118.700 -0.010 0.000 2.120 284 N HA -0.158 4.587 4.740 0.008 0.000 0.188 284 N C 1.970 177.444 175.510 -0.059 0.000 1.024 284 N CA 1.128 54.147 53.050 -0.052 0.000 0.852 284 N CB -0.158 38.302 38.487 -0.045 0.000 1.003 284 N HN 0.332 nan 8.380 nan 0.000 0.424 285 A N 1.328 124.132 122.820 -0.026 0.000 1.930 285 A HA -0.074 4.251 4.320 0.008 0.000 0.217 285 A C 2.124 179.699 177.584 -0.015 0.000 1.175 285 A CA 0.764 52.788 52.037 -0.022 0.000 0.627 285 A CB -0.585 18.412 19.000 -0.004 0.000 0.815 285 A HN 0.285 nan 8.150 nan 0.000 0.443 286 L N -0.736 120.495 121.223 0.014 0.000 2.056 286 L HA -0.172 4.173 4.340 0.008 0.000 0.207 286 L C 2.565 179.453 176.870 0.030 0.000 1.078 286 L CA 2.068 56.945 54.840 0.061 0.000 0.749 286 L CB -0.275 41.861 42.059 0.127 0.000 0.901 286 L HN 0.640 nan 8.230 nan 0.000 0.433 287 E N -0.277 119.849 120.200 -0.123 0.000 2.072 287 E HA -0.314 4.041 4.350 0.008 0.000 0.191 287 E C 1.957 178.367 176.600 -0.317 0.000 0.985 287 E CA 1.371 57.440 56.400 -0.551 0.000 0.801 287 E CB 0.123 29.304 29.700 -0.865 0.000 0.750 287 E HN 0.405 nan 8.360 nan 0.000 0.452 288 E N 1.132 121.222 120.200 -0.183 0.000 2.072 288 E HA -0.222 4.133 4.350 0.008 0.000 0.191 288 E C 1.852 178.408 176.600 -0.072 0.000 0.985 288 E CA 1.544 57.873 56.400 -0.119 0.000 0.801 288 E CB -0.151 29.499 29.700 -0.082 0.000 0.750 288 E HN 0.338 nan 8.360 nan 0.000 0.452 289 E N -0.086 120.088 120.200 -0.043 0.000 2.058 289 E HA -0.243 4.112 4.350 0.008 0.000 0.194 289 E C 1.269 177.869 176.600 -0.001 0.000 0.997 289 E CA 1.651 58.044 56.400 -0.010 0.000 0.801 289 E CB -0.134 29.575 29.700 0.015 0.000 0.746 289 E HN 0.292 nan 8.360 nan 0.000 0.450 290 D N 0.176 120.584 120.400 0.014 0.000 2.178 290 D HA -0.140 4.505 4.640 0.008 0.000 0.202 290 D C 1.788 178.091 176.300 0.006 0.000 0.974 290 D CA 0.774 54.800 54.000 0.043 0.000 0.841 290 D CB -0.174 40.714 40.800 0.146 0.000 0.953 290 D HN 0.192 nan 8.370 nan 0.000 0.478 291 K N 0.368 120.743 120.400 -0.042 0.000 2.097 291 K HA -0.058 4.267 4.320 0.008 0.000 0.206 291 K C 0.793 177.375 176.600 -0.030 0.000 1.049 291 K CA 0.960 57.218 56.287 -0.050 0.000 0.933 291 K CB 0.256 32.703 32.500 -0.088 0.000 0.717 291 K HN 0.001 nan 8.250 nan 0.000 0.442 292 N N -0.079 118.606 118.700 -0.026 0.000 2.200 292 N HA -0.006 4.739 4.740 0.008 0.000 0.224 292 N C 0.821 176.325 175.510 -0.010 0.000 1.179 292 N CA 0.325 53.364 53.050 -0.019 0.000 0.877 292 N CB 1.285 39.759 38.487 -0.022 0.000 1.072 292 N HN 0.202 nan 8.380 nan 0.000 0.519 293 S N -0.175 115.522 115.700 -0.005 0.000 2.425 293 S HA 0.095 4.570 4.470 0.008 0.000 0.225 293 S C 1.655 176.254 174.600 -0.002 0.000 1.024 293 S CA 1.071 59.271 58.200 -0.001 0.000 0.951 293 S CB -0.117 63.087 63.200 0.006 0.000 0.796 293 S HN 0.318 nan 8.310 nan 0.000 0.498 294 G N 0.926 109.725 108.800 -0.001 0.000 2.159 294 G HA2 -0.255 3.710 3.960 0.008 0.000 0.256 294 G HA3 -0.255 3.710 3.960 0.008 0.000 0.256 294 G C -0.017 174.883 174.900 -0.001 0.000 0.977 294 G CA 0.614 45.713 45.100 -0.002 0.000 0.652 294 G HN 0.676 nan 8.290 nan 0.000 0.531 295 K N -0.088 120.313 120.400 0.002 0.000 2.280 295 K HA 0.819 5.144 4.320 0.008 0.000 0.234 295 K C 0.624 177.227 176.600 0.005 0.000 1.028 295 K CA -0.376 55.911 56.287 0.000 0.000 0.882 295 K CB 1.348 33.846 32.500 -0.003 0.000 1.194 295 K HN 0.581 nan 8.250 nan 0.000 0.458 296 A N 2.398 125.219 122.820 0.001 0.000 2.498 296 A HA 0.200 4.525 4.320 0.008 0.000 0.239 296 A C -2.018 175.576 177.584 0.016 0.000 1.068 296 A CA -0.837 51.202 52.037 0.005 0.000 0.766 296 A CB -0.725 18.273 19.000 -0.003 0.000 1.003 296 A HN 0.451 nan 8.150 nan 0.000 0.497 297 P HA 0.081 nan 4.420 nan 0.000 0.268 297 P C 0.119 177.450 177.300 0.052 0.000 1.204 297 P CA -0.091 63.044 63.100 0.057 0.000 0.768 297 P CB 0.599 32.339 31.700 0.068 0.000 0.842 298 R N 2.140 122.686 120.500 0.076 0.000 2.317 298 R HA 0.239 4.584 4.340 0.008 0.000 0.208 298 R C 1.541 177.919 176.300 0.131 0.000 0.914 298 R CA 0.317 56.480 56.100 0.104 0.000 1.060 298 R CB -0.613 29.746 30.300 0.098 0.000 1.015 298 R HN 0.329 nan 8.270 nan 0.000 0.498 299 A N 1.793 124.652 122.820 0.065 0.000 1.883 299 A HA -0.228 4.097 4.320 0.008 0.000 0.217 299 A C 1.952 179.491 177.584 -0.075 0.000 1.186 299 A CA 1.475 53.491 52.037 -0.035 0.000 0.624 299 A CB -0.347 18.491 19.000 -0.271 0.000 0.822 299 A HN 0.346 nan 8.150 nan 0.000 0.444 300 Q N -1.737 118.022 119.800 -0.068 0.000 2.084 300 Q HA -0.175 4.170 4.340 0.008 0.000 0.202 300 Q C 1.930 177.910 176.000 -0.034 0.000 0.978 300 Q CA 2.008 57.773 55.803 -0.064 0.000 0.844 300 Q CB -0.604 28.101 28.738 -0.056 0.000 0.898 300 Q HN 0.880 nan 8.270 nan 0.000 0.426 301 Y N -0.260 119.996 120.300 -0.073 0.000 2.242 301 Y HA -0.175 4.380 4.550 0.008 0.000 0.291 301 Y C 1.810 177.688 175.900 -0.037 0.000 1.137 301 Y CA 1.041 59.117 58.100 -0.041 0.000 1.181 301 Y CB -0.056 38.422 38.460 0.029 0.000 0.989 301 Y HN -0.089 nan 8.280 nan 0.000 0.527 302 V N 0.399 120.272 119.914 -0.069 0.000 2.358 302 V HA -0.261 3.864 4.120 0.008 0.000 0.246 302 V C 2.351 178.326 176.094 -0.198 0.000 1.047 302 V CA 1.688 63.898 62.300 -0.150 0.000 1.035 302 V CB -0.831 31.000 31.823 0.013 0.000 0.658 302 V HN 0.511 nan 8.190 nan 0.000 0.452 303 L N 1.036 122.153 121.223 -0.176 0.000 2.017 303 L HA -0.088 4.257 4.340 0.008 0.000 0.208 303 L C 2.455 179.101 176.870 -0.374 0.000 1.073 303 L CA 2.464 57.163 54.840 -0.235 0.000 0.745 303 L CB -0.987 40.977 42.059 -0.158 0.000 0.894 303 L HN 0.213 nan 8.230 nan 0.000 0.432 304 A N -0.932 121.667 122.820 -0.368 0.000 1.902 304 A HA -0.255 4.070 4.320 0.008 0.000 0.217 304 A C 2.252 179.614 177.584 -0.369 0.000 1.181 304 A CA 1.818 53.544 52.037 -0.517 0.000 0.623 304 A CB -0.723 17.658 19.000 -1.033 0.000 0.818 304 A HN 0.554 nan 8.150 nan 0.000 0.443 305 E N -0.495 119.531 120.200 -0.290 0.000 2.051 305 E HA -0.178 4.177 4.350 0.008 0.000 0.192 305 E C 2.352 178.927 176.600 -0.042 0.000 0.991 305 E CA 1.440 57.797 56.400 -0.071 0.000 0.799 305 E CB -0.136 29.398 29.700 -0.276 0.000 0.748 305 E HN 0.550 nan 8.360 nan 0.000 0.449 306 Q N -0.184 119.549 119.800 -0.112 0.000 2.002 306 Q HA -0.136 4.209 4.340 0.008 0.000 0.204 306 Q C 2.393 178.377 176.000 -0.027 0.000 0.988 306 Q CA 1.726 57.497 55.803 -0.053 0.000 0.843 306 Q CB -0.568 28.130 28.738 -0.067 0.000 0.908 306 Q HN 0.286 nan 8.270 nan 0.000 0.420 307 V N 0.635 120.448 119.914 -0.170 0.000 2.427 307 V HA -0.190 3.935 4.120 0.008 0.000 0.248 307 V C 2.340 178.553 176.094 0.199 0.000 1.051 307 V CA 1.996 64.228 62.300 -0.114 0.000 1.048 307 V CB -1.104 30.283 31.823 -0.726 0.000 0.666 307 V HN 0.347 nan 8.190 nan 0.000 0.456 308 T N -0.228 114.479 114.554 0.255 0.000 2.759 308 T HA -0.237 4.118 4.350 0.008 0.000 0.269 308 T C 2.058 176.919 174.700 0.268 0.000 1.042 308 T CA 1.872 64.267 62.100 0.492 0.000 1.140 308 T CB -0.256 68.954 68.868 0.570 0.000 0.864 308 T HN 0.420 nan 8.240 nan 0.000 0.455 309 R N 0.476 121.075 120.500 0.166 0.000 2.075 309 R HA 0.053 4.398 4.340 0.008 0.000 0.232 309 R C 2.354 178.680 176.300 0.043 0.000 1.126 309 R CA 0.998 57.154 56.100 0.094 0.000 0.963 309 R CB -0.362 29.977 30.300 0.065 0.000 0.858 309 R HN 0.359 nan 8.270 nan 0.000 0.435 310 L N 0.143 121.412 121.223 0.076 0.000 2.083 310 L HA -0.142 4.203 4.340 0.008 0.000 0.209 310 L C 2.236 179.072 176.870 -0.057 0.000 1.083 310 L CA 0.876 55.760 54.840 0.072 0.000 0.752 310 L CB -0.091 42.112 42.059 0.241 0.000 0.899 310 L HN 0.099 nan 8.230 nan 0.000 0.433 311 V N -1.858 118.031 119.914 -0.042 0.000 2.599 311 V HA -0.117 4.008 4.120 0.008 0.000 0.245 311 V C 1.605 177.343 176.094 -0.593 0.000 1.046 311 V CA 1.142 63.258 62.300 -0.307 0.000 1.065 311 V CB -0.334 31.207 31.823 -0.469 0.000 0.703 311 V HN 0.441 nan 8.190 nan 0.000 0.464 312 H N -0.577 118.435 119.070 -0.096 0.000 2.923 312 H HA 0.456 5.017 4.556 0.008 0.000 0.268 312 H C 1.183 176.476 175.328 -0.058 0.000 1.148 312 H CA 0.598 56.593 56.048 -0.088 0.000 1.146 312 H CB 0.551 30.285 29.762 -0.046 0.000 1.607 312 H HN 0.437 nan 8.280 nan 0.000 0.566 313 G N 1.610 110.418 108.800 0.012 0.000 2.804 313 G HA2 -0.293 3.672 3.960 0.008 0.000 0.230 313 G HA3 -0.293 3.672 3.960 0.008 0.000 0.230 313 G C 0.915 175.840 174.900 0.042 0.000 1.386 313 G CA 0.089 45.190 45.100 0.002 0.000 0.875 313 G HN 0.242 nan 8.290 nan 0.000 0.557 314 E N 0.273 120.486 120.200 0.022 0.000 2.118 314 E HA -0.114 4.241 4.350 0.008 0.000 0.195 314 E C 2.427 179.047 176.600 0.034 0.000 0.992 314 E CA 1.775 58.193 56.400 0.029 0.000 0.804 314 E CB -0.213 29.496 29.700 0.015 0.000 0.741 314 E HN 0.754 nan 8.360 nan 0.000 0.458 315 E N -0.128 120.089 120.200 0.028 0.000 2.077 315 E HA -0.129 4.226 4.350 0.008 0.000 0.193 315 E C 2.152 178.775 176.600 0.037 0.000 0.989 315 E CA 1.020 57.435 56.400 0.025 0.000 0.800 315 E CB -0.251 29.457 29.700 0.014 0.000 0.746 315 E HN 0.304 nan 8.360 nan 0.000 0.452 316 G N 1.341 110.181 108.800 0.067 0.000 2.408 316 G HA2 -0.239 3.726 3.960 0.008 0.000 0.217 316 G HA3 -0.239 3.726 3.960 0.008 0.000 0.217 316 G C 1.544 176.506 174.900 0.104 0.000 1.150 316 G CA 0.419 45.572 45.100 0.089 0.000 0.776 316 G HN 0.138 nan 8.290 nan 0.000 0.542 317 L N 0.445 121.733 121.223 0.109 0.000 2.083 317 L HA -0.017 4.328 4.340 0.008 0.000 0.209 317 L C 2.705 179.577 176.870 0.004 0.000 1.083 317 L CA 2.380 57.269 54.840 0.082 0.000 0.752 317 L CB -0.607 41.504 42.059 0.086 0.000 0.899 317 L HN 0.407 nan 8.230 nan 0.000 0.433 318 Q N -0.975 118.836 119.800 0.018 0.000 2.123 318 Q HA -0.125 4.220 4.340 0.008 0.000 0.199 318 Q C 2.064 178.070 176.000 0.011 0.000 0.966 318 Q CA 1.365 57.172 55.803 0.007 0.000 0.845 318 Q CB -0.152 28.596 28.738 0.016 0.000 0.907 318 Q HN 0.613 nan 8.270 nan 0.000 0.439 319 A N 0.334 123.171 122.820 0.028 0.000 2.121 319 A HA 0.020 4.345 4.320 0.008 0.000 0.218 319 A C 2.073 179.727 177.584 0.117 0.000 1.154 319 A CA 1.195 53.266 52.037 0.056 0.000 0.679 319 A CB -0.537 18.489 19.000 0.043 0.000 0.795 319 A HN 0.500 nan 8.150 nan 0.000 0.458 320 A N -1.056 121.777 122.820 0.021 0.000 2.168 320 A HA 0.082 4.407 4.320 0.008 0.000 0.215 320 A C 1.468 178.932 177.584 -0.200 0.000 1.152 320 A CA 1.294 53.252 52.037 -0.131 0.000 0.716 320 A CB -0.084 18.667 19.000 -0.415 0.000 0.794 320 A HN 0.260 nan 8.150 nan 0.000 0.465 321 K N -0.218 120.153 120.400 -0.049 0.000 2.514 321 K HA 0.321 4.646 4.320 0.008 0.000 0.207 321 K C 0.165 176.829 176.600 0.107 0.000 1.035 321 K CA 0.122 56.410 56.287 0.002 0.000 1.113 321 K CB 0.543 33.015 32.500 -0.046 0.000 0.846 321 K HN 0.444 nan 8.250 nan 0.000 0.491 322 R N 0.000 120.605 120.500 0.175 0.000 2.786 322 R HA 0.000 4.345 4.340 0.008 0.000 0.208 322 R CA 0.000 56.152 56.100 0.087 0.000 0.921 322 R CB 0.000 30.327 30.300 0.045 0.000 0.687 322 R HN 0.000 nan 8.270 nan 0.000 0.535