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 3l6o_1_R DATA FIRST_RESID 1 DATA SEQUENCE MAVKVAINGF GRIGRLAFRR IQEVEGLEVV AVNDLTDDDM LAHLLKYDTM DATA SEQUENCE QGRFTGEVEV VDGGFRVNGK EVKSFSEPDA SKLPWKDLNI DVVLECTGFY DATA SEQUENCE TDKDKAQAHI EAGAKKVLIS APATGDLKTI VFNTNHQELD GSETVVSGAS DATA SEQUENCE CTTNSLAPVA KVLNDDFGLV EGLMTTIHAY TGDQNTQDAP HRKGDKRRAR DATA SEQUENCE AAAENIIPNS TGAAKAIGKV IPEIDGKLDG GAQRVPVATG SLTELTVVLE DATA SEQUENCE KQDVTVEQVN EAMKNASNES FGYTEDEIVS SDVVGMTYGS LFDATQTRVM DATA SEQUENCE SVGDRQLVKV AAWYDNEMSY TAQLVRTLAY LAEL 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 0.000 176.281 176.300 -0.031 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 A N 1.290 124.087 122.820 -0.037 0.000 2.520 2 A HA 0.648 4.971 4.320 0.004 0.000 0.298 2 A C -0.902 176.649 177.584 -0.055 0.000 1.051 2 A CA -0.469 51.539 52.037 -0.047 0.000 0.690 2 A CB 1.623 20.593 19.000 -0.050 0.000 1.281 2 A HN 0.052 nan 8.150 nan 0.000 0.402 3 V N 2.341 122.217 119.914 -0.064 0.000 2.585 3 V HA 0.094 4.217 4.120 0.004 0.000 0.296 3 V C 0.412 176.452 176.094 -0.089 0.000 1.035 3 V CA 0.450 62.705 62.300 -0.074 0.000 1.084 3 V CB 0.482 32.258 31.823 -0.077 0.000 0.953 3 V HN 0.766 nan 8.190 nan 0.000 0.483 4 K N 4.038 124.380 120.400 -0.096 0.000 2.234 4 K HA 0.603 4.926 4.320 0.004 0.000 0.277 4 K C -0.979 175.526 176.600 -0.159 0.000 1.038 4 K CA -0.428 55.791 56.287 -0.113 0.000 0.888 4 K CB 1.710 34.154 32.500 -0.095 0.000 1.091 4 K HN 0.479 nan 8.250 nan 0.000 0.467 5 V N 2.154 121.965 119.914 -0.171 0.000 2.555 5 V HA 0.584 4.706 4.120 0.004 0.000 0.302 5 V C -0.405 175.541 176.094 -0.247 0.000 1.038 5 V CA -0.967 61.209 62.300 -0.207 0.000 0.887 5 V CB 1.639 33.366 31.823 -0.161 0.000 0.991 5 V HN 0.873 nan 8.190 nan 0.000 0.434 6 A N 5.597 128.183 122.820 -0.391 0.000 2.330 6 A HA 0.875 5.198 4.320 0.004 0.000 0.327 6 A C -0.726 176.701 177.584 -0.262 0.000 1.155 6 A CA -0.550 51.212 52.037 -0.458 0.000 0.803 6 A CB 0.721 19.006 19.000 -1.192 0.000 1.208 6 A HN 0.771 nan 8.150 nan 0.000 0.477 7 I N 2.254 122.804 120.570 -0.033 0.000 2.354 7 I HA 0.229 4.402 4.170 0.004 0.000 0.292 7 I C -0.274 175.957 176.117 0.191 0.000 0.989 7 I CA -0.570 60.791 61.300 0.102 0.000 1.188 7 I CB 1.722 39.889 38.000 0.279 0.000 1.342 7 I HN 0.696 nan 8.210 nan 0.000 0.457 8 N N 4.601 123.408 118.700 0.178 0.000 2.424 8 N HA 0.593 5.335 4.740 0.004 0.000 0.271 8 N C -0.345 175.333 175.510 0.280 0.000 0.985 8 N CA 0.164 53.379 53.050 0.275 0.000 0.921 8 N CB 1.410 40.071 38.487 0.289 0.000 1.149 8 N HN 0.843 nan 8.380 nan 0.000 0.492 9 G N 2.807 111.796 108.800 0.316 0.000 3.405 9 G HA2 -0.203 3.760 3.960 0.004 0.000 0.676 9 G HA3 -0.203 3.760 3.960 0.004 0.000 0.676 9 G C -0.799 174.318 174.900 0.362 0.000 1.039 9 G CA -0.717 44.571 45.100 0.313 0.000 0.855 9 G HN 0.502 nan 8.290 nan 0.000 0.443 10 F N 3.973 124.011 119.950 0.146 0.000 2.899 10 F HA 0.533 5.063 4.527 0.005 0.000 0.308 10 F C 1.213 177.063 175.800 0.083 0.000 1.221 10 F CA -0.269 57.797 58.000 0.111 0.000 1.265 10 F CB 0.049 39.109 39.000 0.099 0.000 1.253 10 F HN 0.668 nan 8.300 nan 0.000 0.534 11 G N 0.823 109.668 108.800 0.074 0.000 2.509 11 G HA2 0.152 4.114 3.960 0.004 0.000 0.269 11 G HA3 0.152 4.114 3.960 0.004 0.000 0.269 11 G C 1.075 175.931 174.900 -0.073 0.000 1.416 11 G CA -0.389 44.721 45.100 0.017 0.000 1.052 11 G HN 0.119 nan 8.290 nan 0.000 0.542 12 R N -0.787 119.698 120.500 -0.024 0.000 2.115 12 R HA -0.124 4.219 4.340 0.004 0.000 0.239 12 R C 2.445 178.732 176.300 -0.023 0.000 1.133 12 R CA 1.109 57.191 56.100 -0.029 0.000 0.935 12 R CB -1.035 29.273 30.300 0.013 0.000 0.853 12 R HN 0.439 nan 8.270 nan 0.000 0.433 13 I N -0.216 120.377 120.570 0.038 0.000 2.202 13 I HA -0.098 4.075 4.170 0.004 0.000 0.242 13 I C 2.467 178.601 176.117 0.029 0.000 1.091 13 I CA 1.502 62.844 61.300 0.070 0.000 1.368 13 I CB -1.964 36.134 38.000 0.164 0.000 1.058 13 I HN 0.226 nan 8.210 nan 0.000 0.410 14 G N 1.153 109.974 108.800 0.035 0.000 2.491 14 G HA2 -0.270 3.693 3.960 0.004 0.000 0.218 14 G HA3 -0.270 3.693 3.960 0.004 0.000 0.218 14 G C 1.908 176.759 174.900 -0.082 0.000 1.180 14 G CA 0.587 45.732 45.100 0.075 0.000 0.774 14 G HN 0.314 nan 8.290 nan 0.000 0.562 15 R N -0.275 119.949 120.500 -0.461 0.000 2.075 15 R HA 0.095 4.438 4.340 0.004 0.000 0.232 15 R C 2.711 178.893 176.300 -0.197 0.000 1.126 15 R CA 0.873 56.548 56.100 -0.708 0.000 0.963 15 R CB -0.486 29.339 30.300 -0.791 0.000 0.858 15 R HN 0.346 nan 8.270 nan 0.000 0.435 16 L N 0.132 121.293 121.223 -0.102 0.000 2.056 16 L HA -0.127 4.216 4.340 0.004 0.000 0.207 16 L C 2.722 179.614 176.870 0.037 0.000 1.078 16 L CA 1.137 55.970 54.840 -0.011 0.000 0.749 16 L CB -0.675 41.382 42.059 -0.003 0.000 0.901 16 L HN 0.227 nan 8.230 nan 0.000 0.433 17 A N 0.038 122.881 122.820 0.038 0.000 1.908 17 A HA -0.293 4.029 4.320 0.004 0.000 0.218 17 A C 2.200 179.840 177.584 0.094 0.000 1.181 17 A CA 1.648 53.710 52.037 0.041 0.000 0.627 17 A CB -0.946 18.074 19.000 0.033 0.000 0.818 17 A HN 0.392 nan 8.150 nan 0.000 0.445 18 F N 0.479 120.455 119.950 0.043 0.000 2.091 18 F HA -0.254 4.276 4.527 0.004 0.000 0.299 18 F C 2.545 178.382 175.800 0.062 0.000 1.103 18 F CA 2.188 60.244 58.000 0.094 0.000 1.228 18 F CB -0.092 39.041 39.000 0.222 0.000 0.984 18 F HN 0.136 nan 8.300 nan 0.000 0.477 19 R N -0.482 120.215 120.500 0.329 0.000 2.092 19 R HA -0.110 4.233 4.340 0.004 0.000 0.231 19 R C 2.284 178.673 176.300 0.148 0.000 1.119 19 R CA 0.901 57.177 56.100 0.294 0.000 0.970 19 R CB -0.322 30.128 30.300 0.251 0.000 0.864 19 R HN 0.120 nan 8.270 nan 0.000 0.440 20 R N 0.933 121.470 120.500 0.062 0.000 2.092 20 R HA -0.013 4.330 4.340 0.004 0.000 0.231 20 R C 2.069 178.348 176.300 -0.035 0.000 1.119 20 R CA 1.148 57.249 56.100 0.001 0.000 0.970 20 R CB -0.431 29.850 30.300 -0.031 0.000 0.864 20 R HN 0.292 nan 8.270 nan 0.000 0.440 21 I N 1.360 121.889 120.570 -0.069 0.000 2.756 21 I HA -0.214 3.959 4.170 0.004 0.000 0.262 21 I C 1.707 177.755 176.117 -0.116 0.000 1.225 21 I CA 0.785 62.009 61.300 -0.126 0.000 1.472 21 I CB -0.077 37.801 38.000 -0.205 0.000 1.094 21 I HN 0.036 nan 8.210 nan 0.000 0.454 22 Q N 0.536 120.302 119.800 -0.056 0.000 2.369 22 Q HA -0.099 4.243 4.340 0.004 0.000 0.206 22 Q C 1.302 177.300 176.000 -0.003 0.000 0.963 22 Q CA 0.977 56.783 55.803 0.006 0.000 0.894 22 Q CB -0.120 28.715 28.738 0.162 0.000 0.965 22 Q HN 0.598 nan 8.270 nan 0.000 0.475 23 E N -0.050 120.140 120.200 -0.018 0.000 2.481 23 E HA 0.129 4.481 4.350 0.004 0.000 0.198 23 E C -0.467 176.106 176.600 -0.045 0.000 1.027 23 E CA -0.036 56.346 56.400 -0.030 0.000 0.900 23 E CB 1.181 30.864 29.700 -0.029 0.000 0.993 23 E HN -0.076 nan 8.360 nan 0.000 0.482 24 V N 1.997 121.877 119.914 -0.056 0.000 2.380 24 V HA 0.154 4.276 4.120 0.004 0.000 0.286 24 V C -0.338 175.718 176.094 -0.063 0.000 1.015 24 V CA -0.788 61.474 62.300 -0.065 0.000 0.834 24 V CB 1.570 33.343 31.823 -0.084 0.000 1.009 24 V HN 0.067 nan 8.190 nan 0.000 0.428 25 E N 3.065 123.234 120.200 -0.051 0.000 2.354 25 E HA 0.505 4.858 4.350 0.004 0.000 0.269 25 E C 1.231 177.801 176.600 -0.049 0.000 1.036 25 E CA 1.123 57.495 56.400 -0.046 0.000 0.876 25 E CB 1.022 30.701 29.700 -0.035 0.000 1.009 25 E HN 0.923 nan 8.360 nan 0.000 0.416 26 G N 3.378 112.147 108.800 -0.051 0.000 2.254 26 G HA2 -0.227 3.735 3.960 0.004 0.000 0.225 26 G HA3 -0.227 3.735 3.960 0.004 0.000 0.225 26 G C -0.107 174.752 174.900 -0.067 0.000 1.003 26 G CA 0.081 45.150 45.100 -0.053 0.000 0.622 26 G HN 0.430 nan 8.290 nan 0.000 0.507 27 L N 0.958 122.133 121.223 -0.080 0.000 2.317 27 L HA 0.793 5.136 4.340 0.004 0.000 0.281 27 L C -0.438 176.360 176.870 -0.120 0.000 1.024 27 L CA -0.872 53.907 54.840 -0.102 0.000 0.810 27 L CB 1.709 43.700 42.059 -0.114 0.000 1.240 27 L HN 0.023 nan 8.230 nan 0.000 0.427 28 E N 2.198 122.318 120.200 -0.133 0.000 2.331 28 E HA 0.362 4.714 4.350 0.004 0.000 0.275 28 E C -1.280 175.209 176.600 -0.186 0.000 0.895 28 E CA -0.662 55.641 56.400 -0.160 0.000 0.753 28 E CB 3.276 32.911 29.700 -0.108 0.000 1.216 28 E HN 0.155 nan 8.360 nan 0.000 0.434 29 V N 2.582 122.335 119.914 -0.269 0.000 2.461 29 V HA 0.074 4.196 4.120 0.004 0.000 0.275 29 V C 1.277 177.319 176.094 -0.087 0.000 1.047 29 V CA -0.153 62.034 62.300 -0.190 0.000 0.955 29 V CB 1.092 32.768 31.823 -0.245 0.000 0.988 29 V HN 0.641 nan 8.190 nan 0.000 0.471 30 V N 1.896 121.771 119.914 -0.066 0.000 3.661 30 V HA 0.754 4.876 4.120 0.004 0.000 0.271 30 V C 0.553 176.654 176.094 0.012 0.000 1.315 30 V CA 0.697 62.978 62.300 -0.032 0.000 1.072 30 V CB 0.205 32.010 31.823 -0.030 0.000 0.830 30 V HN 0.891 nan 8.190 nan 0.000 0.443 31 A N -0.473 122.364 122.820 0.027 0.000 2.574 31 A HA 0.827 5.150 4.320 0.004 0.000 0.297 31 A C -1.310 176.355 177.584 0.135 0.000 1.062 31 A CA -0.420 51.709 52.037 0.154 0.000 0.686 31 A CB 2.267 21.501 19.000 0.389 0.000 1.285 31 A HN 0.443 nan 8.150 nan 0.000 0.403 32 V N 1.691 121.704 119.914 0.164 0.000 2.638 32 V HA 0.540 4.662 4.120 0.004 0.000 0.306 32 V C -0.751 175.510 176.094 0.277 0.000 1.052 32 V CA -0.657 61.702 62.300 0.099 0.000 0.885 32 V CB 2.166 33.819 31.823 -0.283 0.000 0.999 32 V HN 0.945 nan 8.190 nan 0.000 0.424 33 N N 3.194 122.094 118.700 0.334 0.000 2.354 33 N HA 0.592 5.335 4.740 0.004 0.000 0.287 33 N C -1.599 174.069 175.510 0.264 0.000 1.016 33 N CA -0.320 52.935 53.050 0.340 0.000 0.871 33 N CB 1.543 40.252 38.487 0.370 0.000 1.299 33 N HN 0.819 nan 8.380 nan 0.000 0.482 34 D N 2.808 123.337 120.400 0.216 0.000 2.663 34 D HA 0.173 4.815 4.640 0.004 0.000 0.233 34 D C -1.158 175.238 176.300 0.161 0.000 1.240 34 D CA -0.398 53.729 54.000 0.210 0.000 0.774 34 D CB 1.212 42.154 40.800 0.236 0.000 1.443 34 D HN 0.391 nan 8.370 nan 0.000 0.441 35 L N 2.223 123.538 121.223 0.153 0.000 2.727 35 L HA 0.310 4.653 4.340 0.004 0.000 0.237 35 L C 0.663 177.590 176.870 0.096 0.000 1.370 35 L CA 0.425 55.331 54.840 0.111 0.000 1.248 35 L CB 0.026 42.144 42.059 0.099 0.000 1.556 35 L HN 0.279 nan 8.230 nan 0.000 0.420 36 T N -1.457 113.153 114.554 0.093 0.000 2.802 36 T HA 0.351 4.703 4.350 0.004 0.000 0.311 36 T C -1.411 173.327 174.700 0.062 0.000 1.405 36 T CA -0.874 61.272 62.100 0.077 0.000 1.016 36 T CB 1.191 70.116 68.868 0.095 0.000 1.352 36 T HN 0.455 nan 8.240 nan 0.000 0.498 37 D N 1.169 121.597 120.400 0.046 0.000 2.357 37 D HA 0.251 4.893 4.640 0.004 0.000 0.242 37 D C 0.654 176.978 176.300 0.040 0.000 1.153 37 D CA -0.378 53.642 54.000 0.034 0.000 0.918 37 D CB 0.563 41.375 40.800 0.021 0.000 1.181 37 D HN 0.363 nan 8.370 nan 0.000 0.435 38 D N 0.176 120.600 120.400 0.039 0.000 2.178 38 D HA -0.169 4.474 4.640 0.004 0.000 0.201 38 D C 1.263 177.581 176.300 0.029 0.000 0.980 38 D CA 1.134 55.174 54.000 0.066 0.000 0.842 38 D CB -0.261 40.590 40.800 0.086 0.000 0.948 38 D HN 0.626 nan 8.370 nan 0.000 0.472 39 D N -0.209 120.204 120.400 0.021 0.000 2.144 39 D HA -0.151 4.492 4.640 0.004 0.000 0.199 39 D C 1.964 178.275 176.300 0.018 0.000 0.984 39 D CA 0.690 54.697 54.000 0.012 0.000 0.834 39 D CB -0.013 40.789 40.800 0.005 0.000 0.955 39 D HN -0.016 nan 8.370 nan 0.000 0.465 40 M N -0.303 119.312 119.600 0.024 0.000 2.132 40 M HA 0.012 4.494 4.480 0.004 0.000 0.263 40 M C 1.810 178.146 176.300 0.060 0.000 1.065 40 M CA 1.305 56.637 55.300 0.053 0.000 1.122 40 M CB -0.307 32.325 32.600 0.054 0.000 1.365 40 M HN 0.099 nan 8.290 nan 0.000 0.411 41 L N -0.371 120.865 121.223 0.022 0.000 2.012 41 L HA -0.204 4.138 4.340 0.004 0.000 0.210 41 L C 2.581 179.266 176.870 -0.309 0.000 1.073 41 L CA 1.436 56.260 54.840 -0.026 0.000 0.748 41 L CB -1.389 40.630 42.059 -0.067 0.000 0.891 41 L HN 0.442 nan 8.230 nan 0.000 0.431 42 A N -0.652 121.881 122.820 -0.479 0.000 1.902 42 A HA -0.300 4.022 4.320 0.004 0.000 0.217 42 A C 2.104 179.534 177.584 -0.257 0.000 1.181 42 A CA 2.036 53.735 52.037 -0.564 0.000 0.623 42 A CB -0.880 17.915 19.000 -0.342 0.000 0.818 42 A HN 0.530 nan 8.150 nan 0.000 0.443 43 H N -0.159 118.823 119.070 -0.147 0.000 2.321 43 H HA 0.015 4.574 4.556 0.004 0.000 0.300 43 H C 1.683 177.010 175.328 -0.002 0.000 1.087 43 H CA 1.998 58.041 56.048 -0.008 0.000 1.319 43 H CB -0.203 29.590 29.762 0.053 0.000 1.379 43 H HN 0.362 nan 8.280 nan 0.000 0.501 44 L N -0.299 120.921 121.223 -0.005 0.000 2.291 44 L HA -0.066 4.277 4.340 0.004 0.000 0.214 44 L C 2.167 178.921 176.870 -0.193 0.000 1.120 44 L CA 0.318 55.120 54.840 -0.064 0.000 0.799 44 L CB -0.192 41.861 42.059 -0.009 0.000 0.925 44 L HN 0.309 nan 8.230 nan 0.000 0.446 45 L N 0.023 121.081 121.223 -0.273 0.000 2.072 45 L HA -0.132 4.210 4.340 0.004 0.000 0.205 45 L C 2.417 179.074 176.870 -0.355 0.000 1.079 45 L CA 1.764 56.368 54.840 -0.392 0.000 0.752 45 L CB -0.420 41.305 42.059 -0.557 0.000 0.906 45 L HN 0.035 nan 8.230 nan 0.000 0.436 46 K N -1.636 118.534 120.400 -0.382 0.000 2.025 46 K HA -0.087 4.236 4.320 0.004 0.000 0.207 46 K C -0.371 175.884 176.600 -0.575 0.000 1.049 46 K CA 1.069 57.072 56.287 -0.473 0.000 0.933 46 K CB -0.027 32.077 32.500 -0.661 0.000 0.714 46 K HN 0.225 nan 8.250 nan 0.000 0.438 47 Y N 0.116 120.284 120.300 -0.219 0.000 2.364 47 Y HA 0.326 4.878 4.550 0.004 0.000 0.340 47 Y C -0.725 175.096 175.900 -0.132 0.000 0.975 47 Y CA -1.463 56.525 58.100 -0.186 0.000 1.089 47 Y CB 1.721 40.002 38.460 -0.299 0.000 1.192 47 Y HN -0.079 nan 8.280 nan 0.000 0.454 48 D N 1.361 121.805 120.400 0.074 0.000 2.736 48 D HA 0.170 4.813 4.640 0.004 0.000 0.243 48 D C 0.268 176.588 176.300 0.033 0.000 1.304 48 D CA -0.152 53.863 54.000 0.025 0.000 0.934 48 D CB 2.126 42.923 40.800 -0.005 0.000 1.382 48 D HN 0.613 nan 8.370 nan 0.000 0.571 49 T N 2.909 117.478 114.554 0.025 0.000 2.607 49 T HA -0.146 4.206 4.350 0.004 0.000 0.267 49 T C 1.806 176.510 174.700 0.005 0.000 1.049 49 T CA 1.282 63.394 62.100 0.020 0.000 1.162 49 T CB 0.074 68.955 68.868 0.021 0.000 0.863 49 T HN 0.470 nan 8.240 nan 0.000 0.424 50 M N 0.443 120.037 119.600 -0.010 0.000 2.501 50 M HA 0.184 4.666 4.480 0.004 0.000 0.261 50 M C 1.733 178.022 176.300 -0.019 0.000 1.129 50 M CA 0.891 56.177 55.300 -0.023 0.000 1.126 50 M CB -0.452 32.119 32.600 -0.048 0.000 1.359 50 M HN 0.194 nan 8.290 nan 0.000 0.471 51 Q N 0.414 120.208 119.800 -0.010 0.000 2.282 51 Q HA 0.367 4.709 4.340 0.004 0.000 0.206 51 Q C 0.736 176.739 176.000 0.005 0.000 0.878 51 Q CA 0.437 56.237 55.803 -0.005 0.000 0.944 51 Q CB 0.836 29.572 28.738 -0.003 0.000 1.100 51 Q HN 0.550 nan 8.270 nan 0.000 0.509 52 G N 1.915 110.723 108.800 0.013 0.000 2.795 52 G HA2 -0.258 3.704 3.960 0.004 0.000 0.664 52 G HA3 -0.258 3.704 3.960 0.004 0.000 0.664 52 G C -0.759 174.159 174.900 0.031 0.000 1.381 52 G CA -0.735 44.378 45.100 0.022 0.000 0.853 52 G HN 0.247 nan 8.290 nan 0.000 0.545 53 R N -1.039 119.480 120.500 0.033 0.000 2.698 53 R HA 0.270 4.612 4.340 0.004 0.000 0.266 53 R C 0.501 176.800 176.300 -0.002 0.000 1.026 53 R CA 0.057 56.157 56.100 -0.001 0.000 1.102 53 R CB 0.148 30.448 30.300 -0.000 0.000 0.978 53 R HN 0.533 nan 8.270 nan 0.000 0.436 54 F N 2.369 122.211 119.950 -0.180 0.000 2.471 54 F HA 0.005 4.534 4.527 0.004 0.000 0.365 54 F C 1.599 177.336 175.800 -0.105 0.000 1.095 54 F CA 0.280 58.204 58.000 -0.126 0.000 1.174 54 F CB 1.039 39.958 39.000 -0.135 0.000 1.105 54 F HN 0.633 nan 8.300 nan 0.000 0.535 55 T N 3.484 117.648 114.554 -0.650 0.000 2.684 55 T HA 0.009 4.361 4.350 0.004 0.000 0.267 55 T C 1.192 175.618 174.700 -0.457 0.000 1.036 55 T CA 1.199 63.016 62.100 -0.471 0.000 1.148 55 T CB -0.914 67.718 68.868 -0.394 0.000 0.863 55 T HN 0.709 nan 8.240 nan 0.000 0.436 56 G N 0.296 108.612 108.800 -0.808 0.000 2.653 56 G HA2 0.351 4.314 3.960 0.004 0.000 0.265 56 G HA3 0.351 4.314 3.960 0.004 0.000 0.265 56 G C -0.644 174.291 174.900 0.059 0.000 1.237 56 G CA -0.607 44.319 45.100 -0.289 0.000 0.946 56 G HN 0.566 nan 8.290 nan 0.000 0.522 57 E N -1.244 119.038 120.200 0.136 0.000 2.283 57 E HA 0.395 4.748 4.350 0.004 0.000 0.278 57 E C -0.913 175.810 176.600 0.205 0.000 1.027 57 E CA -0.347 56.136 56.400 0.138 0.000 0.843 57 E CB 1.437 31.188 29.700 0.085 0.000 1.062 57 E HN 0.071 nan 8.360 nan 0.000 0.401 58 V N 4.829 124.824 119.914 0.135 0.000 2.407 58 V HA 0.243 4.365 4.120 0.004 0.000 0.291 58 V C -0.496 175.633 176.094 0.057 0.000 1.018 58 V CA -0.661 61.687 62.300 0.080 0.000 0.842 58 V CB 1.440 33.224 31.823 -0.064 0.000 0.996 58 V HN 0.702 nan 8.190 nan 0.000 0.426 59 E N 4.109 124.365 120.200 0.093 0.000 2.266 59 E HA 0.753 5.106 4.350 0.004 0.000 0.268 59 E C -1.402 175.266 176.600 0.114 0.000 0.879 59 E CA -0.894 55.555 56.400 0.081 0.000 0.762 59 E CB 2.372 32.114 29.700 0.070 0.000 1.199 59 E HN 0.269 nan 8.360 nan 0.000 0.422 60 V N 2.528 122.495 119.914 0.088 0.000 2.649 60 V HA 0.349 4.471 4.120 0.004 0.000 0.292 60 V C 0.454 176.589 176.094 0.068 0.000 1.055 60 V CA -0.237 62.124 62.300 0.101 0.000 1.023 60 V CB 0.967 32.829 31.823 0.065 0.000 0.992 60 V HN 0.657 nan 8.190 nan 0.000 0.480 61 V N 0.930 120.878 119.914 0.057 0.000 3.156 61 V HA 0.662 4.785 4.120 0.004 0.000 0.310 61 V C -0.741 175.352 176.094 -0.003 0.000 1.234 61 V CA -1.128 61.182 62.300 0.017 0.000 1.065 61 V CB 2.027 33.847 31.823 -0.004 0.000 1.088 61 V HN 0.692 nan 8.190 nan 0.000 0.451 62 D N 0.297 120.684 120.400 -0.021 0.000 2.317 62 D HA 0.541 5.183 4.640 0.004 0.000 0.252 62 D C 1.035 177.290 176.300 -0.075 0.000 1.174 62 D CA 1.601 55.580 54.000 -0.035 0.000 0.866 62 D CB 0.721 41.504 40.800 -0.028 0.000 1.127 62 D HN 1.605 nan 8.370 nan 0.000 0.467 63 G N 2.171 110.912 108.800 -0.099 0.000 2.136 63 G HA2 0.035 3.998 3.960 0.004 0.000 0.242 63 G HA3 0.035 3.998 3.960 0.004 0.000 0.242 63 G C 0.592 175.333 174.900 -0.265 0.000 0.989 63 G CA 0.074 45.058 45.100 -0.193 0.000 0.682 63 G HN 1.101 nan 8.290 nan 0.000 0.522 64 G N -1.181 107.514 108.800 -0.174 0.000 2.393 64 G HA2 0.818 4.781 3.960 0.004 0.000 0.264 64 G HA3 0.818 4.781 3.960 0.004 0.000 0.264 64 G C -0.881 173.997 174.900 -0.036 0.000 1.221 64 G CA 0.049 45.000 45.100 -0.248 0.000 0.912 64 G HN 1.637 nan 8.290 nan 0.000 0.483 65 F N -1.501 118.382 119.950 -0.112 0.000 2.693 65 F HA 0.862 5.392 4.527 0.004 0.000 0.309 65 F C -0.656 175.114 175.800 -0.049 0.000 1.129 65 F CA -1.453 56.497 58.000 -0.083 0.000 0.948 65 F CB 1.377 40.309 39.000 -0.114 0.000 1.315 65 F HN 0.504 nan 8.300 nan 0.000 0.447 66 R N 1.145 121.740 120.500 0.159 0.000 2.604 66 R HA 0.824 5.166 4.340 0.004 0.000 0.287 66 R C -1.659 174.767 176.300 0.211 0.000 0.970 66 R CA -1.296 54.874 56.100 0.116 0.000 0.946 66 R CB 2.495 32.838 30.300 0.072 0.000 1.127 66 R HN 0.606 nan 8.270 nan 0.000 0.473 67 V N 2.856 122.901 119.914 0.217 0.000 2.409 67 V HA 0.160 4.283 4.120 0.004 0.000 0.290 67 V C 0.032 176.260 176.094 0.224 0.000 1.017 67 V CA -0.815 61.649 62.300 0.273 0.000 0.841 67 V CB 1.225 33.286 31.823 0.397 0.000 1.003 67 V HN 0.954 nan 8.190 nan 0.000 0.426 68 N N 4.111 122.929 118.700 0.196 0.000 2.716 68 N HA -0.273 4.470 4.740 0.004 0.000 0.250 68 N C 1.240 176.806 175.510 0.092 0.000 1.033 68 N CA 0.593 53.722 53.050 0.132 0.000 0.727 68 N CB -0.615 37.950 38.487 0.129 0.000 0.950 68 N HN 1.347 nan 8.380 nan 0.000 0.541 69 G N -0.597 108.254 108.800 0.085 0.000 2.320 69 G HA2 -0.383 3.580 3.960 0.004 0.000 0.242 69 G HA3 -0.383 3.580 3.960 0.004 0.000 0.242 69 G C 0.098 175.029 174.900 0.052 0.000 1.033 69 G CA 0.726 45.860 45.100 0.058 0.000 0.620 69 G HN 0.445 nan 8.290 nan 0.000 0.517 70 K N 1.629 122.069 120.400 0.068 0.000 2.379 70 K HA 0.373 4.696 4.320 0.004 0.000 0.284 70 K C 0.271 176.893 176.600 0.035 0.000 1.044 70 K CA -0.123 56.193 56.287 0.048 0.000 0.974 70 K CB 1.055 33.587 32.500 0.055 0.000 0.962 70 K HN 0.427 nan 8.250 nan 0.000 0.474 71 E N 2.632 122.830 120.200 -0.003 0.000 2.289 71 E HA 0.112 4.464 4.350 0.004 0.000 0.278 71 E C -1.095 175.448 176.600 -0.095 0.000 1.032 71 E CA -0.502 55.868 56.400 -0.050 0.000 0.854 71 E CB 0.862 30.531 29.700 -0.050 0.000 1.046 71 E HN 0.198 nan 8.360 nan 0.000 0.409 72 V N 5.307 125.084 119.914 -0.230 0.000 2.378 72 V HA 0.251 4.373 4.120 0.004 0.000 0.288 72 V C -0.232 175.575 176.094 -0.478 0.000 1.016 72 V CA -0.852 61.237 62.300 -0.353 0.000 0.840 72 V CB 1.417 32.900 31.823 -0.566 0.000 0.994 72 V HN 0.634 nan 8.190 nan 0.000 0.431 73 K N 2.835 123.071 120.400 -0.274 0.000 2.218 73 K HA 0.584 4.906 4.320 0.004 0.000 0.276 73 K C 0.292 176.632 176.600 -0.434 0.000 1.022 73 K CA -0.036 56.058 56.287 -0.321 0.000 0.946 73 K CB 1.190 33.627 32.500 -0.105 0.000 1.000 73 K HN 0.885 nan 8.250 nan 0.000 0.468 74 S N 1.842 117.145 115.700 -0.660 0.000 2.568 74 S HA 0.742 5.215 4.470 0.004 0.000 0.293 74 S C -0.860 173.269 174.600 -0.785 0.000 1.089 74 S CA -0.865 57.035 58.200 -0.500 0.000 0.945 74 S CB 0.804 63.849 63.200 -0.258 0.000 1.077 74 S HN 0.377 nan 8.310 nan 0.000 0.485 75 F N -0.165 119.792 119.950 0.011 0.000 2.664 75 F HA 0.646 5.175 4.527 0.004 0.000 0.317 75 F C 0.012 175.824 175.800 0.020 0.000 1.108 75 F CA -0.939 57.063 58.000 0.004 0.000 0.957 75 F CB 2.448 41.435 39.000 -0.022 0.000 1.365 75 F HN 0.621 nan 8.300 nan 0.000 0.475 76 S N 0.858 116.683 115.700 0.208 0.000 2.204 76 S HA 0.395 4.867 4.470 0.004 0.000 0.147 76 S C -1.092 173.564 174.600 0.092 0.000 1.711 76 S CA -0.422 57.854 58.200 0.126 0.000 1.274 76 S CB 0.599 63.848 63.200 0.080 0.000 1.257 76 S HN 0.470 nan 8.310 nan 0.000 0.404 77 E N 2.278 122.532 120.200 0.089 0.000 2.325 77 E HA 0.454 4.807 4.350 0.004 0.000 0.248 77 E C -2.281 174.355 176.600 0.061 0.000 0.912 77 E CA -2.157 54.259 56.400 0.027 0.000 0.782 77 E CB 1.396 31.053 29.700 -0.072 0.000 1.264 77 E HN 0.103 nan 8.360 nan 0.000 0.417 78 P HA 0.016 nan 4.420 nan 0.000 0.221 78 P C -0.273 177.110 177.300 0.139 0.000 1.155 78 P CA 0.471 63.618 63.100 0.079 0.000 0.812 78 P CB 0.366 32.062 31.700 -0.007 0.000 0.801 79 D N -0.320 120.127 120.400 0.078 0.000 2.443 79 D HA 0.289 4.931 4.640 0.004 0.000 0.221 79 D C 1.049 177.363 176.300 0.023 0.000 1.097 79 D CA -0.568 53.497 54.000 0.110 0.000 0.865 79 D CB 0.725 41.538 40.800 0.023 0.000 1.034 79 D HN -0.115 nan 8.370 nan 0.000 0.511 80 A N 3.022 125.848 122.820 0.009 0.000 2.266 80 A HA -0.221 4.101 4.320 0.004 0.000 0.219 80 A C 2.009 179.402 177.584 -0.318 0.000 1.178 80 A CA 1.978 53.809 52.037 -0.344 0.000 0.678 80 A CB -0.523 17.832 19.000 -1.074 0.000 0.789 80 A HN 0.573 nan 8.150 nan 0.000 0.486 81 S N -1.590 114.003 115.700 -0.179 0.000 2.496 81 S HA 0.039 4.511 4.470 0.004 0.000 0.224 81 S C 1.433 175.919 174.600 -0.189 0.000 0.996 81 S CA 1.083 59.194 58.200 -0.149 0.000 0.927 81 S CB -0.031 63.126 63.200 -0.071 0.000 0.774 81 S HN 0.402 nan 8.310 nan 0.000 0.524 82 K N 0.640 120.906 120.400 -0.224 0.000 2.374 82 K HA 0.459 4.781 4.320 0.004 0.000 0.196 82 K C -0.009 176.365 176.600 -0.376 0.000 1.023 82 K CA -0.148 56.000 56.287 -0.231 0.000 1.103 82 K CB -0.068 32.337 32.500 -0.158 0.000 0.848 82 K HN 0.393 nan 8.250 nan 0.000 0.528 83 L N 2.669 123.525 121.223 -0.611 0.000 2.426 83 L HA 0.129 4.472 4.340 0.004 0.000 0.271 83 L C -1.720 174.583 176.870 -0.945 0.000 1.169 83 L CA -1.375 52.813 54.840 -1.087 0.000 0.836 83 L CB 0.526 41.455 42.059 -1.884 0.000 1.112 83 L HN -0.023 nan 8.230 nan 0.000 0.465 84 P HA 0.012 nan 4.420 nan 0.000 0.214 84 P C 0.462 177.724 177.300 -0.064 0.000 1.807 84 P CA 0.009 62.884 63.100 -0.375 0.000 0.921 84 P CB -0.241 31.282 31.700 -0.296 0.000 1.835 85 W N 1.102 122.302 121.300 -0.167 0.000 2.363 85 W HA -0.141 4.522 4.660 0.004 0.000 0.296 85 W C 2.351 178.831 176.519 -0.065 0.000 1.212 85 W CA 0.279 57.561 57.345 -0.105 0.000 1.260 85 W CB -0.243 29.177 29.460 -0.067 0.000 1.131 85 W HN 0.148 nan 8.180 nan 0.000 0.530 86 K N 0.860 121.361 120.400 0.170 0.000 2.026 86 K HA -0.206 4.117 4.320 0.004 0.000 0.208 86 K C 1.332 177.973 176.600 0.068 0.000 1.048 86 K CA 2.114 58.455 56.287 0.091 0.000 0.929 86 K CB -0.476 32.053 32.500 0.048 0.000 0.713 86 K HN -0.054 nan 8.250 nan 0.000 0.439 87 D N 0.861 121.297 120.400 0.059 0.000 2.219 87 D HA -0.087 4.556 4.640 0.004 0.000 0.205 87 D C 1.742 178.086 176.300 0.073 0.000 0.970 87 D CA 0.935 54.968 54.000 0.054 0.000 0.851 87 D CB 0.126 40.953 40.800 0.045 0.000 0.943 87 D HN 0.316 nan 8.370 nan 0.000 0.488 88 L N -0.048 121.239 121.223 0.106 0.000 2.607 88 L HA 0.095 4.438 4.340 0.004 0.000 0.228 88 L C -0.217 176.686 176.870 0.055 0.000 1.123 88 L CA -0.137 54.765 54.840 0.104 0.000 0.890 88 L CB -0.119 42.044 42.059 0.174 0.000 1.103 88 L HN -0.127 nan 8.230 nan 0.000 0.468 89 N N 0.767 119.495 118.700 0.046 0.000 2.738 89 N HA -0.166 4.577 4.740 0.004 0.000 0.249 89 N C -0.403 175.089 175.510 -0.030 0.000 1.047 89 N CA 0.558 53.615 53.050 0.011 0.000 0.707 89 N CB -1.229 37.259 38.487 0.002 0.000 0.937 89 N HN 0.087 nan 8.380 nan 0.000 0.545 90 I N 0.559 121.097 120.570 -0.053 0.000 2.517 90 I HA -0.002 4.170 4.170 0.004 0.000 0.285 90 I C 1.523 177.549 176.117 -0.152 0.000 1.106 90 I CA 0.144 61.338 61.300 -0.177 0.000 1.402 90 I CB 0.514 38.268 38.000 -0.410 0.000 1.399 90 I HN 0.139 nan 8.210 nan 0.000 0.535 91 D N 5.582 125.895 120.400 -0.145 0.000 2.106 91 D HA 0.004 4.647 4.640 0.004 0.000 0.203 91 D C 0.451 176.669 176.300 -0.137 0.000 0.977 91 D CA 1.421 55.352 54.000 -0.114 0.000 0.844 91 D CB 0.415 41.158 40.800 -0.094 0.000 1.002 91 D HN 0.285 nan 8.370 nan 0.000 0.461 92 V N 1.156 120.962 119.914 -0.180 0.000 2.709 92 V HA 0.327 4.449 4.120 0.004 0.000 0.308 92 V C -0.104 175.818 176.094 -0.286 0.000 1.062 92 V CA -0.935 61.253 62.300 -0.188 0.000 0.901 92 V CB 2.740 34.487 31.823 -0.128 0.000 1.003 92 V HN -0.227 nan 8.190 nan 0.000 0.425 93 V N 5.207 124.924 119.914 -0.328 0.000 2.407 93 V HA 0.405 4.527 4.120 0.004 0.000 0.278 93 V C -0.023 175.911 176.094 -0.266 0.000 1.037 93 V CA -0.455 61.582 62.300 -0.438 0.000 0.900 93 V CB 1.597 33.010 31.823 -0.684 0.000 0.983 93 V HN 0.651 nan 8.190 nan 0.000 0.459 94 L N 4.246 125.352 121.223 -0.195 0.000 2.278 94 L HA 0.396 4.738 4.340 0.004 0.000 0.287 94 L C 0.230 177.068 176.870 -0.053 0.000 1.072 94 L CA -0.265 54.521 54.840 -0.089 0.000 0.819 94 L CB 1.063 43.101 42.059 -0.034 0.000 1.176 94 L HN 0.644 nan 8.230 nan 0.000 0.435 95 E N 3.133 123.327 120.200 -0.011 0.000 2.014 95 E HA 0.200 4.553 4.350 0.004 0.000 0.275 95 E C -0.500 176.186 176.600 0.144 0.000 0.997 95 E CA -0.426 56.017 56.400 0.072 0.000 0.804 95 E CB 0.556 30.327 29.700 0.119 0.000 1.090 95 E HN 0.560 nan 8.360 nan 0.000 0.401 96 C N 3.011 122.412 119.300 0.168 0.000 3.115 96 C HA 0.160 4.623 4.460 0.004 0.000 0.277 96 C C 1.709 176.804 174.990 0.175 0.000 1.460 96 C CA 0.267 59.385 59.018 0.167 0.000 1.789 96 C CB -1.197 26.635 27.740 0.154 0.000 2.674 96 C HN 0.817 nan 8.230 nan 0.000 0.582 97 T N -2.279 112.412 114.554 0.230 0.000 3.014 97 T HA 0.267 4.619 4.350 0.004 0.000 0.263 97 T C 1.852 176.543 174.700 -0.015 0.000 1.078 97 T CA 1.627 63.873 62.100 0.243 0.000 1.135 97 T CB -0.171 69.000 68.868 0.505 0.000 0.895 97 T HN 1.038 nan 8.240 nan 0.000 0.480 98 G N 0.572 109.365 108.800 -0.012 0.000 2.176 98 G HA2 -0.225 3.738 3.960 0.004 0.000 0.253 98 G HA3 -0.225 3.738 3.960 0.004 0.000 0.253 98 G C 0.426 175.155 174.900 -0.285 0.000 0.979 98 G CA 0.216 45.191 45.100 -0.207 0.000 0.641 98 G HN 0.536 nan 8.290 nan 0.000 0.530 99 F N -0.446 119.599 119.950 0.158 0.000 2.695 99 F HA 0.484 5.014 4.527 0.005 0.000 0.303 99 F C 1.211 176.874 175.800 -0.227 0.000 1.091 99 F CA -0.250 57.734 58.000 -0.025 0.000 1.300 99 F CB 0.308 39.260 39.000 -0.081 0.000 1.071 99 F HN 0.243 nan 8.300 nan 0.000 0.578 100 Y N -0.762 119.665 120.300 0.212 0.000 2.698 100 Y HA 0.140 4.693 4.550 0.004 0.000 0.261 100 Y C 1.083 177.062 175.900 0.133 0.000 1.104 100 Y CA -0.722 57.479 58.100 0.168 0.000 1.145 100 Y CB -0.085 38.491 38.460 0.193 0.000 1.191 100 Y HN -0.106 nan 8.280 nan 0.000 0.564 101 T N -2.157 112.509 114.554 0.188 0.000 4.309 101 T HA 0.305 4.657 4.350 0.004 0.000 0.242 101 T C -0.514 174.254 174.700 0.115 0.000 1.142 101 T CA -0.078 62.108 62.100 0.143 0.000 1.042 101 T CB -0.398 68.526 68.868 0.094 0.000 1.366 101 T HN 0.333 nan 8.240 nan 0.000 0.942 102 D N -0.230 120.251 120.400 0.134 0.000 2.769 102 D HA 0.250 4.892 4.640 0.004 0.000 0.219 102 D C 0.731 177.103 176.300 0.120 0.000 1.245 102 D CA -0.766 53.296 54.000 0.104 0.000 0.801 102 D CB 1.566 42.414 40.800 0.079 0.000 1.598 102 D HN 0.035 nan 8.370 nan 0.000 0.485 103 K N 1.735 122.193 120.400 0.096 0.000 2.032 103 K HA -0.161 4.161 4.320 0.004 0.000 0.209 103 K C 0.843 177.501 176.600 0.098 0.000 1.048 103 K CA 2.137 58.481 56.287 0.095 0.000 0.927 103 K CB -0.133 32.411 32.500 0.073 0.000 0.712 103 K HN 0.430 nan 8.250 nan 0.000 0.441 104 D N 0.186 120.636 120.400 0.083 0.000 2.149 104 D HA -0.109 4.534 4.640 0.004 0.000 0.201 104 D C 1.736 178.094 176.300 0.096 0.000 0.972 104 D CA 0.975 55.020 54.000 0.076 0.000 0.835 104 D CB -0.051 40.782 40.800 0.055 0.000 0.966 104 D HN 0.320 nan 8.370 nan 0.000 0.476 105 K N 0.624 121.092 120.400 0.114 0.000 2.026 105 K HA -0.056 4.266 4.320 0.004 0.000 0.208 105 K C 1.997 178.764 176.600 0.278 0.000 1.048 105 K CA 1.132 57.514 56.287 0.158 0.000 0.929 105 K CB -0.017 32.552 32.500 0.116 0.000 0.713 105 K HN -0.010 nan 8.250 nan 0.000 0.439 106 A N 0.577 123.556 122.820 0.265 0.000 2.070 106 A HA -0.190 4.132 4.320 0.004 0.000 0.220 106 A C 1.853 179.545 177.584 0.180 0.000 1.159 106 A CA 1.293 53.486 52.037 0.260 0.000 0.656 106 A CB -0.380 18.769 19.000 0.249 0.000 0.800 106 A HN 0.381 nan 8.150 nan 0.000 0.453 107 Q N -0.495 119.387 119.800 0.137 0.000 2.541 107 Q HA 0.087 4.429 4.340 0.004 0.000 0.215 107 Q C 1.820 177.869 176.000 0.081 0.000 0.977 107 Q CA 0.944 56.811 55.803 0.107 0.000 0.934 107 Q CB -0.491 28.297 28.738 0.083 0.000 0.988 107 Q HN 0.652 nan 8.270 nan 0.000 0.521 108 A N -0.370 122.475 122.820 0.041 0.000 1.902 108 A HA -0.219 4.104 4.320 0.004 0.000 0.217 108 A C 1.571 179.126 177.584 -0.050 0.000 1.181 108 A CA 1.538 53.554 52.037 -0.034 0.000 0.623 108 A CB -0.723 18.240 19.000 -0.061 0.000 0.818 108 A HN 0.503 nan 8.150 nan 0.000 0.443 109 H N -0.247 118.873 119.070 0.084 0.000 2.387 109 H HA -0.090 4.469 4.556 0.004 0.000 0.299 109 H C 2.097 177.550 175.328 0.207 0.000 1.090 109 H CA 1.576 57.751 56.048 0.211 0.000 1.332 109 H CB -0.239 29.647 29.762 0.206 0.000 1.386 109 H HN 0.374 nan 8.280 nan 0.000 0.516 110 I N 1.105 121.813 120.570 0.230 0.000 2.202 110 I HA -0.174 3.999 4.170 0.004 0.000 0.242 110 I C 2.169 178.351 176.117 0.109 0.000 1.091 110 I CA 0.902 62.291 61.300 0.147 0.000 1.368 110 I CB -0.972 37.091 38.000 0.106 0.000 1.058 110 I HN 0.250 nan 8.210 nan 0.000 0.410 111 E N 1.212 121.460 120.200 0.079 0.000 2.130 111 E HA -0.204 4.149 4.350 0.004 0.000 0.196 111 E C 2.216 178.838 176.600 0.038 0.000 0.998 111 E CA 1.480 57.906 56.400 0.044 0.000 0.806 111 E CB -0.147 29.565 29.700 0.019 0.000 0.738 111 E HN 0.497 nan 8.360 nan 0.000 0.459 112 A N -0.047 122.804 122.820 0.053 0.000 2.066 112 A HA 0.122 4.444 4.320 0.004 0.000 0.218 112 A C 1.865 179.515 177.584 0.110 0.000 1.157 112 A CA 1.295 53.339 52.037 0.013 0.000 0.670 112 A CB -0.026 18.912 19.000 -0.105 0.000 0.804 112 A HN 0.393 nan 8.150 nan 0.000 0.453 113 G N -2.934 105.973 108.800 0.178 0.000 2.273 113 G HA2 0.256 4.219 3.960 0.004 0.000 0.162 113 G HA3 0.256 4.219 3.960 0.004 0.000 0.162 113 G C 0.341 175.338 174.900 0.162 0.000 1.006 113 G CA 0.068 45.262 45.100 0.157 0.000 0.704 113 G HN 1.331 nan 8.290 nan 0.000 0.487 114 A N 0.122 123.065 122.820 0.204 0.000 2.386 114 A HA 0.745 5.068 4.320 0.004 0.000 0.248 114 A C 1.198 178.796 177.584 0.024 0.000 1.082 114 A CA 1.039 53.097 52.037 0.034 0.000 0.789 114 A CB 0.524 19.474 19.000 -0.083 0.000 1.025 114 A HN 0.264 nan 8.150 nan 0.000 0.490 115 K N -0.111 120.273 120.400 -0.026 0.000 2.137 115 K HA 0.064 4.387 4.320 0.004 0.000 0.202 115 K C 0.028 176.623 176.600 -0.009 0.000 1.052 115 K CA 1.214 57.494 56.287 -0.013 0.000 0.961 115 K CB 0.062 32.545 32.500 -0.028 0.000 0.741 115 K HN 0.679 nan 8.250 nan 0.000 0.452 116 K N -0.297 120.083 120.400 -0.033 0.000 2.536 116 K HA 0.436 4.759 4.320 0.004 0.000 0.269 116 K C -1.632 174.940 176.600 -0.046 0.000 0.965 116 K CA -0.838 55.438 56.287 -0.020 0.000 0.860 116 K CB 3.036 35.524 32.500 -0.020 0.000 1.423 116 K HN -0.311 nan 8.250 nan 0.000 0.438 117 V N 2.192 122.100 119.914 -0.010 0.000 2.577 117 V HA 0.376 4.498 4.120 0.004 0.000 0.303 117 V C -1.373 174.724 176.094 0.006 0.000 1.042 117 V CA -0.872 61.413 62.300 -0.025 0.000 0.872 117 V CB 1.617 33.473 31.823 0.055 0.000 0.998 117 V HN 0.547 nan 8.190 nan 0.000 0.423 118 L N 6.720 127.933 121.223 -0.017 0.000 2.298 118 L HA 0.650 4.992 4.340 0.004 0.000 0.284 118 L C -0.490 176.402 176.870 0.038 0.000 1.013 118 L CA 0.105 54.956 54.840 0.018 0.000 0.824 118 L CB 1.065 43.125 42.059 0.001 0.000 1.221 118 L HN 0.553 nan 8.230 nan 0.000 0.418 119 I N 4.030 124.648 120.570 0.081 0.000 2.371 119 I HA 0.207 4.379 4.170 0.004 0.000 0.290 119 I C 0.736 176.935 176.117 0.137 0.000 1.028 119 I CA -0.173 61.197 61.300 0.117 0.000 1.345 119 I CB 1.463 39.547 38.000 0.140 0.000 1.407 119 I HN 0.800 nan 8.210 nan 0.000 0.501 120 S N 5.408 121.202 115.700 0.157 0.000 3.149 120 S HA 0.688 5.161 4.470 0.004 0.000 0.228 120 S C -0.042 174.750 174.600 0.319 0.000 1.393 120 S CA -0.366 57.973 58.200 0.232 0.000 1.224 120 S CB -0.240 63.078 63.200 0.197 0.000 1.112 120 S HN 0.775 nan 8.310 nan 0.000 0.502 121 A N 1.105 124.071 122.820 0.244 0.000 2.567 121 A HA 0.731 5.053 4.320 0.004 0.000 0.291 121 A C -3.339 174.319 177.584 0.123 0.000 1.048 121 A CA -1.435 50.696 52.037 0.157 0.000 0.661 121 A CB 0.108 19.169 19.000 0.102 0.000 1.288 121 A HN 0.333 nan 8.150 nan 0.000 0.424 122 P HA 0.453 nan 4.420 nan 0.000 0.268 122 P C -0.432 176.910 177.300 0.070 0.000 1.208 122 P CA 0.412 63.553 63.100 0.067 0.000 0.777 122 P CB 0.878 32.602 31.700 0.039 0.000 0.875 123 A N 0.912 123.773 122.820 0.069 0.000 2.488 123 A HA 0.631 4.954 4.320 0.004 0.000 0.298 123 A C -0.178 177.443 177.584 0.062 0.000 1.044 123 A CA -0.467 51.614 52.037 0.074 0.000 0.693 123 A CB 0.741 19.798 19.000 0.095 0.000 1.272 123 A HN 0.534 nan 8.150 nan 0.000 0.402 124 T N -0.144 114.445 114.554 0.058 0.000 2.882 124 T HA 0.766 5.119 4.350 0.004 0.000 0.287 124 T C 0.757 175.489 174.700 0.053 0.000 1.014 124 T CA 0.425 62.554 62.100 0.049 0.000 1.049 124 T CB 1.259 70.153 68.868 0.042 0.000 1.001 124 T HN 2.673 nan 8.240 nan 0.000 0.525 125 G N 0.833 109.660 108.800 0.045 0.000 2.422 125 G HA2 0.026 3.988 3.960 0.004 0.000 0.607 125 G HA3 0.026 3.988 3.960 0.004 0.000 0.607 125 G C -0.996 173.930 174.900 0.042 0.000 1.270 125 G CA -0.293 44.834 45.100 0.045 0.000 0.992 125 G HN 0.985 nan 8.290 nan 0.000 0.499 126 D N 0.684 121.109 120.400 0.042 0.000 2.558 126 D HA 0.493 5.136 4.640 0.004 0.000 0.221 126 D C 0.187 176.513 176.300 0.043 0.000 1.143 126 D CA -0.063 53.960 54.000 0.038 0.000 1.010 126 D CB -0.655 40.165 40.800 0.034 0.000 1.068 126 D HN 0.925 nan 8.370 nan 0.000 0.511 127 L N -0.628 120.622 121.223 0.046 0.000 2.415 127 L HA 0.631 4.974 4.340 0.004 0.000 0.256 127 L C -0.376 176.523 176.870 0.048 0.000 1.010 127 L CA -1.164 53.707 54.840 0.051 0.000 0.826 127 L CB 0.984 43.081 42.059 0.063 0.000 1.405 127 L HN -0.235 nan 8.230 nan 0.000 0.410 128 K N 0.126 120.557 120.400 0.051 0.000 2.218 128 K HA 0.657 4.979 4.320 0.004 0.000 0.276 128 K C -0.652 175.984 176.600 0.058 0.000 1.022 128 K CA -0.402 55.915 56.287 0.049 0.000 0.946 128 K CB 1.067 33.597 32.500 0.050 0.000 1.000 128 K HN 0.729 nan 8.250 nan 0.000 0.468 129 T N 3.532 118.117 114.554 0.052 0.000 2.770 129 T HA 0.409 4.761 4.350 0.004 0.000 0.283 129 T C -0.439 174.297 174.700 0.059 0.000 0.988 129 T CA -0.643 61.493 62.100 0.061 0.000 0.957 129 T CB 0.435 69.334 68.868 0.052 0.000 0.930 129 T HN 0.247 nan 8.240 nan 0.000 0.443 130 I N 3.813 124.431 120.570 0.080 0.000 2.436 130 I HA 0.407 4.580 4.170 0.004 0.000 0.289 130 I C -0.317 175.861 176.117 0.101 0.000 1.010 130 I CA -1.042 60.308 61.300 0.084 0.000 1.098 130 I CB 1.769 39.836 38.000 0.112 0.000 1.266 130 I HN 0.304 nan 8.210 nan 0.000 0.434 131 V N 6.855 126.815 119.914 0.077 0.000 2.334 131 V HA 0.270 4.392 4.120 0.004 0.000 0.281 131 V C 0.042 176.199 176.094 0.105 0.000 1.016 131 V CA -0.807 61.550 62.300 0.096 0.000 0.832 131 V CB 1.240 33.092 31.823 0.048 0.000 0.999 131 V HN 0.504 nan 8.190 nan 0.000 0.439 132 F N 5.134 125.096 119.950 0.019 0.000 2.623 132 F HA -0.025 4.504 4.527 0.004 0.000 0.386 132 F C 1.414 177.248 175.800 0.057 0.000 1.068 132 F CA 1.589 59.577 58.000 -0.021 0.000 1.265 132 F CB -0.246 38.670 39.000 -0.140 0.000 1.026 132 F HN 0.837 nan 8.300 nan 0.000 0.568 133 N N 1.659 120.167 118.700 -0.320 0.000 2.909 133 N HA -0.244 4.498 4.740 0.004 0.000 0.242 133 N C 0.614 176.080 175.510 -0.073 0.000 0.975 133 N CA 1.078 54.062 53.050 -0.111 0.000 0.921 133 N CB -0.861 37.665 38.487 0.065 0.000 1.112 133 N HN 0.688 nan 8.380 nan 0.000 0.581 134 T N -0.780 113.725 114.554 -0.082 0.000 3.071 134 T HA 0.076 4.429 4.350 0.004 0.000 0.239 134 T C 1.005 175.618 174.700 -0.145 0.000 0.997 134 T CA 0.986 63.023 62.100 -0.105 0.000 1.134 134 T CB 0.120 68.938 68.868 -0.084 0.000 0.928 134 T HN 0.460 nan 8.240 nan 0.000 0.453 135 N N 1.203 119.820 118.700 -0.140 0.000 2.390 135 N HA -0.018 4.725 4.740 0.004 0.000 0.259 135 N C 0.835 176.234 175.510 -0.186 0.000 1.395 135 N CA -0.218 52.735 53.050 -0.162 0.000 0.852 135 N CB -0.710 37.728 38.487 -0.082 0.000 1.371 135 N HN 0.561 nan 8.380 nan 0.000 0.491 136 H N -0.384 118.509 119.070 -0.295 0.000 2.524 136 H HA 0.092 4.651 4.556 0.004 0.000 0.282 136 H C 0.455 175.635 175.328 -0.248 0.000 1.016 136 H CA 0.573 56.425 56.048 -0.326 0.000 1.270 136 H CB 0.154 29.511 29.762 -0.675 0.000 1.394 136 H HN 0.286 nan 8.280 nan 0.000 0.568 137 Q N 0.638 120.057 119.800 -0.634 0.000 2.482 137 Q HA -0.009 4.334 4.340 0.004 0.000 0.209 137 Q C 1.306 177.247 176.000 -0.099 0.000 0.961 137 Q CA 0.126 55.730 55.803 -0.331 0.000 0.945 137 Q CB 0.274 28.768 28.738 -0.406 0.000 1.012 137 Q HN 0.665 nan 8.270 nan 0.000 0.515 138 E N 0.216 120.367 120.200 -0.081 0.000 2.347 138 E HA -0.049 4.304 4.350 0.004 0.000 0.196 138 E C -0.150 176.476 176.600 0.043 0.000 1.008 138 E CA 0.233 56.623 56.400 -0.016 0.000 0.852 138 E CB 0.209 29.899 29.700 -0.018 0.000 0.783 138 E HN 0.309 nan 8.360 nan 0.000 0.505 139 L N 2.010 123.298 121.223 0.108 0.000 2.313 139 L HA 0.053 4.395 4.340 0.004 0.000 0.282 139 L C 0.423 177.369 176.870 0.126 0.000 1.092 139 L CA -0.351 54.580 54.840 0.151 0.000 0.831 139 L CB 0.695 42.912 42.059 0.264 0.000 1.159 139 L HN 0.045 nan 8.230 nan 0.000 0.442 140 D N 0.377 120.818 120.400 0.068 0.000 2.431 140 D HA 0.171 4.813 4.640 0.004 0.000 0.213 140 D C 1.189 177.498 176.300 0.015 0.000 1.130 140 D CA 0.363 54.386 54.000 0.038 0.000 0.834 140 D CB 0.885 41.700 40.800 0.026 0.000 0.985 140 D HN 0.645 nan 8.370 nan 0.000 0.504 141 G N 0.373 109.182 108.800 0.016 0.000 2.195 141 G HA2 -0.339 3.623 3.960 0.004 0.000 0.246 141 G HA3 -0.339 3.623 3.960 0.004 0.000 0.246 141 G C 1.133 176.034 174.900 0.002 0.000 0.984 141 G CA 0.547 45.643 45.100 -0.007 0.000 0.633 141 G HN 0.740 nan 8.290 nan 0.000 0.525 142 S N -0.244 115.464 115.700 0.013 0.000 2.575 142 S HA 0.388 4.861 4.470 0.004 0.000 0.215 142 S C 0.531 175.144 174.600 0.022 0.000 0.966 142 S CA 0.758 58.967 58.200 0.014 0.000 0.911 142 S CB 0.378 63.587 63.200 0.015 0.000 0.780 142 S HN 0.477 nan 8.310 nan 0.000 0.514 143 E N 2.046 122.263 120.200 0.029 0.000 2.338 143 E HA 0.321 4.673 4.350 0.004 0.000 0.272 143 E C 1.165 177.785 176.600 0.034 0.000 1.029 143 E CA 0.412 56.834 56.400 0.037 0.000 0.872 143 E CB 1.126 30.855 29.700 0.049 0.000 1.015 143 E HN 0.445 nan 8.360 nan 0.000 0.417 144 T N -1.685 112.892 114.554 0.039 0.000 3.000 144 T HA 0.208 4.561 4.350 0.004 0.000 0.248 144 T C 0.430 175.160 174.700 0.051 0.000 1.034 144 T CA -0.176 61.948 62.100 0.040 0.000 1.060 144 T CB 0.356 69.251 68.868 0.044 0.000 0.983 144 T HN 0.153 nan 8.240 nan 0.000 0.482 145 V N 1.989 121.939 119.914 0.060 0.000 2.525 145 V HA 0.706 4.828 4.120 0.004 0.000 0.299 145 V C -1.038 175.099 176.094 0.072 0.000 1.034 145 V CA -0.831 61.513 62.300 0.073 0.000 0.863 145 V CB 1.988 33.864 31.823 0.089 0.000 0.999 145 V HN 0.268 nan 8.190 nan 0.000 0.423 146 V N 2.857 122.816 119.914 0.074 0.000 2.841 146 V HA 0.607 4.729 4.120 0.004 0.000 0.310 146 V C -0.114 176.031 176.094 0.086 0.000 1.090 146 V CA -0.534 61.813 62.300 0.077 0.000 0.930 146 V CB 2.392 34.261 31.823 0.078 0.000 1.014 146 V HN 0.845 nan 8.190 nan 0.000 0.425 147 S N 2.128 117.882 115.700 0.090 0.000 2.508 147 S HA 0.583 5.056 4.470 0.004 0.000 0.284 147 S C 0.906 175.574 174.600 0.112 0.000 1.192 147 S CA 0.213 58.475 58.200 0.103 0.000 1.070 147 S CB 1.419 64.678 63.200 0.098 0.000 1.004 147 S HN 1.143 nan 8.310 nan 0.000 0.493 148 G N 2.536 111.416 108.800 0.135 0.000 3.448 148 G HA2 0.525 4.487 3.960 0.004 0.000 0.261 148 G HA3 0.525 4.487 3.960 0.004 0.000 0.261 148 G C 0.771 175.820 174.900 0.248 0.000 1.173 148 G CA 0.355 45.544 45.100 0.148 0.000 0.835 148 G HN 1.541 nan 8.290 nan 0.000 0.534 149 A N -0.209 122.730 122.820 0.199 0.000 5.949 149 A HA 0.054 4.377 4.320 0.004 0.000 0.275 149 A C 0.947 178.646 177.584 0.192 0.000 2.055 149 A CA 1.058 53.197 52.037 0.170 0.000 0.713 149 A CB -1.599 17.482 19.000 0.133 0.000 1.146 149 A HN 2.038 nan 8.150 nan 0.000 0.370 150 S N -2.048 113.677 115.700 0.042 0.000 2.715 150 S HA 0.558 5.031 4.470 0.004 0.000 0.307 150 S C 1.365 175.722 174.600 -0.406 0.000 1.119 150 S CA 0.350 58.393 58.200 -0.262 0.000 0.937 150 S CB 0.968 64.077 63.200 -0.150 0.000 1.150 150 S HN 2.439 nan 8.310 nan 0.000 0.521 151 C N -0.078 118.814 119.300 -0.680 0.000 2.432 151 C HA 0.010 4.473 4.460 0.004 0.000 0.277 151 C C 2.524 177.468 174.990 -0.076 0.000 1.249 151 C CA 1.455 60.320 59.018 -0.254 0.000 1.725 151 C CB -2.263 25.442 27.740 -0.059 0.000 2.028 151 C HN 0.891 nan 8.230 nan 0.000 0.477 152 T N 1.519 116.048 114.554 -0.041 0.000 2.746 152 T HA -0.124 4.228 4.350 0.004 0.000 0.267 152 T C 1.866 176.418 174.700 -0.247 0.000 1.039 152 T CA 2.441 64.407 62.100 -0.224 0.000 1.142 152 T CB -0.783 68.110 68.868 0.042 0.000 0.866 152 T HN 0.721 nan 8.240 nan 0.000 0.444 153 T N 2.491 116.974 114.554 -0.118 0.000 2.759 153 T HA -0.113 4.239 4.350 0.004 0.000 0.269 153 T C 1.916 176.568 174.700 -0.080 0.000 1.042 153 T CA 0.936 62.990 62.100 -0.077 0.000 1.140 153 T CB -0.327 68.528 68.868 -0.021 0.000 0.864 153 T HN 0.414 nan 8.240 nan 0.000 0.455 154 N N 1.035 119.704 118.700 -0.051 0.000 2.331 154 N HA -0.066 4.677 4.740 0.004 0.000 0.180 154 N C 2.204 177.655 175.510 -0.098 0.000 1.019 154 N CA 1.369 54.422 53.050 0.005 0.000 0.881 154 N CB -0.105 38.485 38.487 0.172 0.000 0.972 154 N HN 0.535 nan 8.380 nan 0.000 0.435 155 S N 0.476 115.996 115.700 -0.300 0.000 2.436 155 S HA -0.037 4.435 4.470 0.004 0.000 0.228 155 S C 1.894 176.357 174.600 -0.227 0.000 1.014 155 S CA 0.293 58.274 58.200 -0.365 0.000 0.950 155 S CB -0.136 62.465 63.200 -0.999 0.000 0.784 155 S HN 0.183 nan 8.310 nan 0.000 0.504 156 L N 1.467 122.563 121.223 -0.212 0.000 2.202 156 L HA 0.503 4.845 4.340 0.004 0.000 0.205 156 L C 2.548 179.337 176.870 -0.135 0.000 1.083 156 L CA 1.235 55.990 54.840 -0.141 0.000 0.790 156 L CB -1.080 40.910 42.059 -0.115 0.000 0.942 156 L HN 0.274 nan 8.230 nan 0.000 0.452 157 A N 1.243 123.979 122.820 -0.140 0.000 1.865 157 A HA -0.083 4.240 4.320 0.004 0.000 0.217 157 A C -0.070 177.394 177.584 -0.201 0.000 1.191 157 A CA 2.008 53.966 52.037 -0.131 0.000 0.623 157 A CB -2.202 16.743 19.000 -0.090 0.000 0.826 157 A HN 0.496 nan 8.150 nan 0.000 0.444 158 P HA -0.063 nan 4.420 nan 0.000 0.220 158 P C 1.557 178.524 177.300 -0.555 0.000 1.148 158 P CA 1.310 64.077 63.100 -0.556 0.000 0.803 158 P CB -0.200 30.888 31.700 -1.019 0.000 0.782 159 V N 1.069 120.733 119.914 -0.418 0.000 2.307 159 V HA -0.174 3.948 4.120 0.004 0.000 0.245 159 V C 2.852 178.933 176.094 -0.022 0.000 1.045 159 V CA 2.225 64.475 62.300 -0.083 0.000 1.024 159 V CB -1.757 30.126 31.823 0.100 0.000 0.651 159 V HN 0.090 nan 8.190 nan 0.000 0.449 160 A N -0.071 122.720 122.820 -0.048 0.000 1.972 160 A HA -0.263 4.060 4.320 0.004 0.000 0.219 160 A C 2.309 179.883 177.584 -0.017 0.000 1.169 160 A CA 2.193 54.220 52.037 -0.017 0.000 0.635 160 A CB -0.480 18.504 19.000 -0.028 0.000 0.810 160 A HN 0.553 nan 8.150 nan 0.000 0.446 161 K N -0.334 120.033 120.400 -0.055 0.000 2.057 161 K HA -0.079 4.243 4.320 0.004 0.000 0.207 161 K C 1.725 178.313 176.600 -0.021 0.000 1.049 161 K CA 1.591 57.849 56.287 -0.049 0.000 0.931 161 K CB -0.233 32.218 32.500 -0.081 0.000 0.714 161 K HN 0.210 nan 8.250 nan 0.000 0.440 162 V N 1.590 121.501 119.914 -0.006 0.000 2.307 162 V HA -0.232 3.891 4.120 0.004 0.000 0.245 162 V C 2.306 178.461 176.094 0.100 0.000 1.045 162 V CA 1.545 63.864 62.300 0.032 0.000 1.024 162 V CB -0.379 31.487 31.823 0.072 0.000 0.651 162 V HN 0.322 nan 8.190 nan 0.000 0.449 163 L N 0.270 121.590 121.223 0.161 0.000 2.012 163 L HA -0.242 4.101 4.340 0.004 0.000 0.210 163 L C 2.447 179.454 176.870 0.228 0.000 1.073 163 L CA 2.281 57.291 54.840 0.284 0.000 0.748 163 L CB -0.711 41.442 42.059 0.156 0.000 0.891 163 L HN 0.432 nan 8.230 nan 0.000 0.431 164 N N -0.243 118.516 118.700 0.098 0.000 2.142 164 N HA -0.183 4.559 4.740 0.004 0.000 0.186 164 N C 1.484 177.003 175.510 0.015 0.000 1.023 164 N CA 1.353 54.436 53.050 0.056 0.000 0.852 164 N CB 0.033 38.532 38.487 0.021 0.000 0.998 164 N HN 0.167 nan 8.380 nan 0.000 0.424 165 D N -0.213 120.175 120.400 -0.021 0.000 2.117 165 D HA -0.094 4.548 4.640 0.004 0.000 0.198 165 D C 0.970 177.188 176.300 -0.136 0.000 0.982 165 D CA 1.107 55.067 54.000 -0.067 0.000 0.828 165 D CB -0.267 40.489 40.800 -0.072 0.000 0.967 165 D HN 0.359 nan 8.370 nan 0.000 0.464 166 D N -1.752 118.509 120.400 -0.233 0.000 2.301 166 D HA 0.059 4.702 4.640 0.004 0.000 0.206 166 D C 0.998 176.885 176.300 -0.687 0.000 0.979 166 D CA 0.471 54.129 54.000 -0.571 0.000 0.874 166 D CB 0.216 40.439 40.800 -0.962 0.000 0.968 166 D HN 0.202 nan 8.370 nan 0.000 0.510 167 F N -0.899 119.045 119.950 -0.011 0.000 2.834 167 F HA 0.364 4.894 4.527 0.006 0.000 0.332 167 F C 0.906 176.703 175.800 -0.005 0.000 1.056 167 F CA 0.004 58.001 58.000 -0.006 0.000 1.178 167 F CB 0.682 39.682 39.000 -0.001 0.000 1.037 167 F HN -0.135 nan 8.300 nan 0.000 0.580 168 G N 2.605 111.484 108.800 0.131 0.000 3.429 168 G HA2 -0.160 3.802 3.960 0.004 0.000 0.605 168 G HA3 -0.160 3.802 3.960 0.004 0.000 0.605 168 G C -1.017 173.936 174.900 0.088 0.000 0.973 168 G CA -0.729 44.419 45.100 0.081 0.000 0.774 168 G HN 0.242 nan 8.290 nan 0.000 0.422 169 L N 4.370 125.631 121.223 0.064 0.000 2.278 169 L HA 0.583 4.926 4.340 0.004 0.000 0.287 169 L C 1.255 178.142 176.870 0.029 0.000 1.072 169 L CA 0.021 54.890 54.840 0.048 0.000 0.819 169 L CB 1.415 43.498 42.059 0.039 0.000 1.176 169 L HN 0.423 nan 8.230 nan 0.000 0.435 170 V N 4.129 124.058 119.914 0.025 0.000 2.331 170 V HA 0.072 4.195 4.120 0.004 0.000 0.242 170 V C 0.635 176.734 176.094 0.010 0.000 1.034 170 V CA 1.481 63.790 62.300 0.015 0.000 1.027 170 V CB -0.638 31.192 31.823 0.013 0.000 0.667 170 V HN 0.959 nan 8.190 nan 0.000 0.457 171 E N -1.490 118.715 120.200 0.008 0.000 2.409 171 E HA 0.571 4.923 4.350 0.004 0.000 0.280 171 E C -0.717 175.884 176.600 0.001 0.000 1.079 171 E CA -0.449 55.953 56.400 0.004 0.000 0.840 171 E CB 1.648 31.349 29.700 0.001 0.000 1.309 171 E HN 0.235 nan 8.360 nan 0.000 0.447 172 G N 0.682 109.482 108.800 -0.001 0.000 2.702 172 G HA2 0.503 4.465 3.960 0.004 0.000 0.296 172 G HA3 0.503 4.465 3.960 0.004 0.000 0.296 172 G C -1.593 173.303 174.900 -0.005 0.000 1.463 172 G CA -0.866 44.233 45.100 -0.003 0.000 0.890 172 G HN 0.358 nan 8.290 nan 0.000 0.534 173 L N 1.391 122.609 121.223 -0.008 0.000 2.330 173 L HA 0.741 5.083 4.340 0.004 0.000 0.271 173 L C 0.084 176.947 176.870 -0.011 0.000 1.013 173 L CA -0.898 53.937 54.840 -0.009 0.000 0.816 173 L CB 2.325 44.378 42.059 -0.009 0.000 1.287 173 L HN 0.435 nan 8.230 nan 0.000 0.435 174 M N 1.360 120.954 119.600 -0.010 0.000 2.395 174 M HA 0.477 4.960 4.480 0.004 0.000 0.307 174 M C -1.434 174.861 176.300 -0.008 0.000 1.091 174 M CA -0.223 55.070 55.300 -0.011 0.000 0.919 174 M CB 2.269 34.863 32.600 -0.010 0.000 1.662 174 M HN 0.513 nan 8.290 nan 0.000 0.440 175 T N 1.852 116.401 114.554 -0.009 0.000 2.841 175 T HA 0.336 4.688 4.350 0.004 0.000 0.285 175 T C -0.715 173.995 174.700 0.017 0.000 0.991 175 T CA -0.408 61.693 62.100 0.001 0.000 0.966 175 T CB 1.594 70.457 68.868 -0.008 0.000 0.962 175 T HN 0.674 nan 8.240 nan 0.000 0.438 176 T N 3.422 118.010 114.554 0.057 0.000 2.749 176 T HA 0.530 4.882 4.350 0.004 0.000 0.287 176 T C -0.177 174.589 174.700 0.110 0.000 0.970 176 T CA -0.672 61.496 62.100 0.113 0.000 0.980 176 T CB -0.326 68.690 68.868 0.246 0.000 0.924 176 T HN 0.351 nan 8.240 nan 0.000 0.456 177 I N 6.952 127.553 120.570 0.051 0.000 2.347 177 I HA 0.288 4.460 4.170 0.004 0.000 0.294 177 I C 0.554 176.703 176.117 0.055 0.000 1.090 177 I CA -0.149 61.176 61.300 0.042 0.000 1.314 177 I CB 0.057 38.048 38.000 -0.015 0.000 1.423 177 I HN 0.563 nan 8.210 nan 0.000 0.503 178 H N 5.825 124.890 119.070 -0.008 0.000 2.589 178 H HA 0.666 5.225 4.556 0.004 0.000 0.351 178 H C -0.602 174.714 175.328 -0.020 0.000 1.074 178 H CA -0.969 55.062 56.048 -0.028 0.000 1.203 178 H CB 1.943 31.714 29.762 0.015 0.000 1.558 178 H HN 0.630 nan 8.280 nan 0.000 0.522 179 A N 4.440 127.266 122.820 0.009 0.000 2.498 179 A HA 0.145 4.467 4.320 0.004 0.000 0.239 179 A C -0.399 177.305 177.584 0.199 0.000 1.068 179 A CA -0.159 51.880 52.037 0.004 0.000 0.766 179 A CB -0.581 18.299 19.000 -0.200 0.000 1.003 179 A HN 0.657 nan 8.150 nan 0.000 0.497 180 Y N 1.053 121.419 120.300 0.108 0.000 2.480 180 Y HA 0.479 5.032 4.550 0.004 0.000 0.338 180 Y C 0.667 176.617 175.900 0.083 0.000 1.220 180 Y CA -0.250 57.899 58.100 0.082 0.000 1.430 180 Y CB -0.009 38.478 38.460 0.044 0.000 1.311 180 Y HN 0.725 nan 8.280 nan 0.000 0.575 181 T N -0.862 113.845 114.554 0.256 0.000 2.940 181 T HA 0.529 4.881 4.350 0.004 0.000 0.288 181 T C 1.028 175.841 174.700 0.189 0.000 1.045 181 T CA -0.556 61.641 62.100 0.161 0.000 1.018 181 T CB 1.373 70.307 68.868 0.110 0.000 1.151 181 T HN 0.920 nan 8.240 nan 0.000 0.529 182 G N 0.062 108.942 108.800 0.134 0.000 2.679 182 G HA2 -0.036 3.927 3.960 0.004 0.000 0.212 182 G HA3 -0.036 3.927 3.960 0.004 0.000 0.212 182 G C 0.949 175.918 174.900 0.115 0.000 1.137 182 G CA 0.660 45.837 45.100 0.128 0.000 0.787 182 G HN 0.941 nan 8.290 nan 0.000 0.534 183 D N -0.368 120.101 120.400 0.115 0.000 2.349 183 D HA 0.014 4.656 4.640 0.004 0.000 0.214 183 D C 0.732 177.162 176.300 0.216 0.000 1.063 183 D CA -0.136 53.946 54.000 0.135 0.000 0.847 183 D CB 0.021 40.890 40.800 0.115 0.000 0.933 183 D HN 0.272 nan 8.370 nan 0.000 0.513 184 Q N 0.503 120.397 119.800 0.157 0.000 2.368 184 Q HA 0.198 4.541 4.340 0.004 0.000 0.237 184 Q C -0.236 175.833 176.000 0.114 0.000 0.987 184 Q CA -0.440 55.438 55.803 0.125 0.000 0.896 184 Q CB 0.754 29.540 28.738 0.080 0.000 1.241 184 Q HN 0.030 nan 8.270 nan 0.000 0.485 185 N N 0.241 118.997 118.700 0.095 0.000 2.530 185 N HA 0.072 4.815 4.740 0.004 0.000 0.277 185 N C 0.465 175.971 175.510 -0.007 0.000 1.168 185 N CA 0.064 53.150 53.050 0.061 0.000 0.979 185 N CB 1.189 39.721 38.487 0.076 0.000 1.141 185 N HN 0.511 nan 8.380 nan 0.000 0.459 186 T N 0.534 115.084 114.554 -0.007 0.000 2.708 186 T HA -0.072 4.281 4.350 0.004 0.000 0.266 186 T C 0.522 175.194 174.700 -0.046 0.000 1.037 186 T CA 1.259 63.336 62.100 -0.039 0.000 1.146 186 T CB 0.064 68.925 68.868 -0.012 0.000 0.865 186 T HN 0.406 nan 8.240 nan 0.000 0.435 187 Q N 1.157 120.945 119.800 -0.020 0.000 2.387 187 Q HA 0.298 4.640 4.340 0.004 0.000 0.273 187 Q C -1.248 174.748 176.000 -0.006 0.000 1.089 187 Q CA -0.710 55.082 55.803 -0.018 0.000 0.824 187 Q CB 1.423 30.155 28.738 -0.010 0.000 1.367 187 Q HN 0.215 nan 8.270 nan 0.000 0.443 188 D N 1.542 121.936 120.400 -0.009 0.000 2.662 188 D HA 0.220 4.862 4.640 0.004 0.000 0.233 188 D C -0.590 175.717 176.300 0.011 0.000 1.129 188 D CA 0.936 54.935 54.000 -0.001 0.000 0.851 188 D CB 0.271 41.069 40.800 -0.004 0.000 1.152 188 D HN 0.573 nan 8.370 nan 0.000 0.507 189 A N 3.705 126.540 122.820 0.026 0.000 2.608 189 A HA 0.566 4.888 4.320 0.004 0.000 0.292 189 A C -2.846 174.771 177.584 0.054 0.000 1.066 189 A CA -1.385 50.671 52.037 0.033 0.000 0.676 189 A CB 1.171 20.189 19.000 0.030 0.000 1.277 189 A HN 0.226 nan 8.150 nan 0.000 0.413 190 P HA 0.078 nan 4.420 nan 0.000 0.262 190 P C -0.714 176.637 177.300 0.085 0.000 1.182 190 P CA 0.613 63.747 63.100 0.058 0.000 0.761 190 P CB 0.106 31.825 31.700 0.032 0.000 0.795 191 H N 3.692 122.768 119.070 0.010 0.000 2.463 191 H HA 0.169 4.728 4.556 0.005 0.000 0.332 191 H C 1.366 176.706 175.328 0.021 0.000 1.127 191 H CA -0.600 55.457 56.048 0.014 0.000 1.238 191 H CB 1.228 30.995 29.762 0.009 0.000 1.478 191 H HN 0.411 nan 8.280 nan 0.000 0.499 192 R N 3.468 123.678 120.500 -0.482 0.000 2.081 192 R HA -0.094 4.248 4.340 0.004 0.000 0.235 192 R C 0.490 176.747 176.300 -0.072 0.000 1.131 192 R CA 1.381 57.342 56.100 -0.231 0.000 0.960 192 R CB 0.051 30.199 30.300 -0.252 0.000 0.856 192 R HN 0.523 nan 8.270 nan 0.000 0.436 193 K N -0.499 119.901 120.400 0.001 0.000 2.417 193 K HA 0.143 4.466 4.320 0.004 0.000 0.196 193 K C 0.521 177.226 176.600 0.175 0.000 1.023 193 K CA 0.472 56.841 56.287 0.137 0.000 1.122 193 K CB 0.669 33.274 32.500 0.175 0.000 0.850 193 K HN 0.552 nan 8.250 nan 0.000 0.521 194 G N 2.340 111.262 108.800 0.204 0.000 2.143 194 G HA2 -0.241 3.722 3.960 0.004 0.000 0.248 194 G HA3 -0.241 3.722 3.960 0.004 0.000 0.248 194 G C -0.493 174.462 174.900 0.092 0.000 0.991 194 G CA 0.106 45.282 45.100 0.126 0.000 0.689 194 G HN 0.398 nan 8.290 nan 0.000 0.522 195 D N 0.352 120.807 120.400 0.093 0.000 2.365 195 D HA 0.345 4.988 4.640 0.004 0.000 0.237 195 D C 1.532 177.764 176.300 -0.113 0.000 1.190 195 D CA -0.368 53.584 54.000 -0.081 0.000 0.867 195 D CB 0.488 41.145 40.800 -0.238 0.000 1.050 195 D HN 0.324 nan 8.370 nan 0.000 0.491 196 K N 2.159 122.528 120.400 -0.052 0.000 2.360 196 K HA -0.089 4.234 4.320 0.004 0.000 0.201 196 K C 1.728 178.292 176.600 -0.060 0.000 1.046 196 K CA 0.987 57.252 56.287 -0.036 0.000 0.940 196 K CB 0.471 32.959 32.500 -0.019 0.000 0.748 196 K HN 0.300 nan 8.250 nan 0.000 0.465 197 R N -0.318 120.125 120.500 -0.094 0.000 2.123 197 R HA 0.139 4.481 4.340 0.004 0.000 0.209 197 R C 1.877 178.096 176.300 -0.135 0.000 1.078 197 R CA 0.347 56.391 56.100 -0.093 0.000 1.028 197 R CB 0.146 30.399 30.300 -0.078 0.000 0.939 197 R HN 0.015 nan 8.270 nan 0.000 0.463 198 R N 0.595 120.944 120.500 -0.252 0.000 2.328 198 R HA 0.051 4.394 4.340 0.004 0.000 0.207 198 R C 1.785 177.929 176.300 -0.259 0.000 1.056 198 R CA 0.729 56.618 56.100 -0.352 0.000 1.016 198 R CB -0.005 29.903 30.300 -0.653 0.000 0.872 198 R HN 0.155 nan 8.270 nan 0.000 0.471 199 A N 1.077 123.805 122.820 -0.154 0.000 2.119 199 A HA -0.034 4.289 4.320 0.004 0.000 0.217 199 A C 0.789 178.382 177.584 0.015 0.000 1.153 199 A CA 0.692 52.744 52.037 0.025 0.000 0.692 199 A CB 0.060 19.082 19.000 0.037 0.000 0.799 199 A HN 0.013 nan 8.150 nan 0.000 0.458 200 R N -0.589 119.896 120.500 -0.025 0.000 2.532 200 R HA 0.533 4.876 4.340 0.004 0.000 0.272 200 R C 0.152 176.428 176.300 -0.040 0.000 1.032 200 R CA -0.019 56.064 56.100 -0.027 0.000 1.089 200 R CB 0.259 30.538 30.300 -0.035 0.000 1.098 200 R HN 0.187 nan 8.270 nan 0.000 0.526 201 A N 1.652 124.444 122.820 -0.047 0.000 2.550 201 A HA 0.155 4.478 4.320 0.004 0.000 0.263 201 A C 1.424 178.934 177.584 -0.123 0.000 1.065 201 A CA 0.778 52.768 52.037 -0.077 0.000 0.786 201 A CB -0.266 18.694 19.000 -0.067 0.000 0.985 201 A HN 0.839 nan 8.150 nan 0.000 0.518 202 A N 3.087 125.795 122.820 -0.186 0.000 1.940 202 A HA 0.131 4.454 4.320 0.004 0.000 0.219 202 A C 1.959 179.279 177.584 -0.440 0.000 1.176 202 A CA 1.992 53.852 52.037 -0.295 0.000 0.631 202 A CB -0.275 18.484 19.000 -0.401 0.000 0.814 202 A HN 1.805 nan 8.150 nan 0.000 0.446 203 A N -1.243 121.295 122.820 -0.469 0.000 2.460 203 A HA 0.375 4.698 4.320 0.004 0.000 0.258 203 A C 0.791 178.292 177.584 -0.139 0.000 1.300 203 A CA 0.063 51.880 52.037 -0.367 0.000 0.913 203 A CB 0.167 18.938 19.000 -0.382 0.000 1.031 203 A HN 0.271 nan 8.150 nan 0.000 0.512 204 E N -0.010 120.124 120.200 -0.111 0.000 2.660 204 E HA 0.176 4.529 4.350 0.004 0.000 0.216 204 E C -1.043 175.536 176.600 -0.036 0.000 0.986 204 E CA 0.018 56.385 56.400 -0.055 0.000 1.037 204 E CB 0.114 29.784 29.700 -0.050 0.000 1.041 204 E HN 0.690 nan 8.360 nan 0.000 0.480 205 N N -0.018 118.661 118.700 -0.035 0.000 2.396 205 N HA 0.401 5.143 4.740 0.004 0.000 0.275 205 N C -0.959 174.551 175.510 0.001 0.000 1.218 205 N CA -0.597 52.443 53.050 -0.018 0.000 0.812 205 N CB 2.105 40.576 38.487 -0.027 0.000 1.592 205 N HN -0.143 nan 8.380 nan 0.000 0.480 206 I N 1.844 122.418 120.570 0.006 0.000 2.396 206 I HA 0.304 4.476 4.170 0.004 0.000 0.289 206 I C -0.479 175.639 176.117 0.002 0.000 1.056 206 I CA 0.003 61.310 61.300 0.013 0.000 1.365 206 I CB 0.238 38.245 38.000 0.012 0.000 1.407 206 I HN 0.315 nan 8.210 nan 0.000 0.509 207 I N 8.706 129.278 120.570 0.003 0.000 2.420 207 I HA 0.321 4.493 4.170 0.004 0.000 0.282 207 I C -2.369 173.738 176.117 -0.017 0.000 1.019 207 I CA -2.086 59.206 61.300 -0.013 0.000 1.130 207 I CB 1.492 39.478 38.000 -0.023 0.000 1.262 207 I HN 0.243 nan 8.210 nan 0.000 0.454 208 P HA 0.162 nan 4.420 nan 0.000 0.266 208 P C -0.836 176.441 177.300 -0.039 0.000 1.195 208 P CA 0.099 63.185 63.100 -0.023 0.000 0.768 208 P CB 0.568 32.255 31.700 -0.021 0.000 0.838 209 N N -0.756 117.919 118.700 -0.043 0.000 3.179 209 N HA 0.347 5.089 4.740 0.004 0.000 0.250 209 N C -1.244 174.234 175.510 -0.054 0.000 1.507 209 N CA -0.533 52.481 53.050 -0.060 0.000 0.883 209 N CB 0.854 39.290 38.487 -0.086 0.000 1.435 209 N HN 0.318 nan 8.380 nan 0.000 0.532 210 S N -0.934 114.732 115.700 -0.058 0.000 2.614 210 S HA 0.553 5.025 4.470 0.004 0.000 0.265 210 S C -0.081 174.483 174.600 -0.059 0.000 1.303 210 S CA -0.366 57.807 58.200 -0.046 0.000 1.000 210 S CB 1.371 64.547 63.200 -0.039 0.000 0.935 210 S HN 0.510 nan 8.310 nan 0.000 0.551 211 T N -0.429 114.102 114.554 -0.037 0.000 2.893 211 T HA 0.568 4.921 4.350 0.004 0.000 0.291 211 T C 1.278 175.965 174.700 -0.022 0.000 1.028 211 T CA -0.144 61.937 62.100 -0.032 0.000 0.995 211 T CB 0.937 69.807 68.868 0.004 0.000 1.051 211 T HN 0.839 nan 8.240 nan 0.000 0.470 212 G N 1.662 110.448 108.800 -0.023 0.000 2.586 212 G HA2 0.067 4.029 3.960 0.004 0.000 0.215 212 G HA3 0.067 4.029 3.960 0.004 0.000 0.215 212 G C 1.434 176.326 174.900 -0.013 0.000 1.128 212 G CA 0.835 45.924 45.100 -0.018 0.000 0.774 212 G HN 0.949 nan 8.290 nan 0.000 0.543 213 A N 0.843 123.655 122.820 -0.014 0.000 1.935 213 A HA 0.481 4.804 4.320 0.004 0.000 0.214 213 A C 2.757 180.332 177.584 -0.015 0.000 1.178 213 A CA 1.567 53.592 52.037 -0.020 0.000 0.640 213 A CB -0.541 18.441 19.000 -0.031 0.000 0.825 213 A HN 0.608 nan 8.150 nan 0.000 0.447 214 A N 1.104 123.917 122.820 -0.011 0.000 1.948 214 A HA -0.224 4.099 4.320 0.004 0.000 0.220 214 A C 2.068 179.649 177.584 -0.006 0.000 1.177 214 A CA 2.119 54.151 52.037 -0.009 0.000 0.636 214 A CB -0.426 18.569 19.000 -0.008 0.000 0.815 214 A HN 0.700 nan 8.150 nan 0.000 0.449 215 K N -1.288 119.110 120.400 -0.003 0.000 2.244 215 K HA 0.476 4.798 4.320 0.004 0.000 0.200 215 K C 2.024 178.626 176.600 0.004 0.000 1.052 215 K CA 0.764 57.052 56.287 0.001 0.000 0.980 215 K CB -0.301 32.202 32.500 0.004 0.000 0.838 215 K HN 0.199 nan 8.250 nan 0.000 0.481 216 A N 1.600 124.422 122.820 0.004 0.000 2.019 216 A HA -0.073 4.249 4.320 0.004 0.000 0.219 216 A C 2.131 179.717 177.584 0.004 0.000 1.164 216 A CA 1.005 53.048 52.037 0.009 0.000 0.644 216 A CB -0.518 18.490 19.000 0.014 0.000 0.805 216 A HN 0.343 nan 8.150 nan 0.000 0.449 217 I N -0.154 120.412 120.570 -0.006 0.000 2.286 217 I HA -0.065 4.107 4.170 0.004 0.000 0.245 217 I C 2.319 178.429 176.117 -0.011 0.000 1.104 217 I CA 1.529 62.821 61.300 -0.013 0.000 1.397 217 I CB -0.423 37.563 38.000 -0.023 0.000 1.072 217 I HN 0.231 nan 8.210 nan 0.000 0.417 218 G N 0.119 108.915 108.800 -0.007 0.000 2.462 218 G HA2 -0.244 3.718 3.960 0.004 0.000 0.220 218 G HA3 -0.244 3.718 3.960 0.004 0.000 0.220 218 G C 1.683 176.581 174.900 -0.003 0.000 1.121 218 G CA 0.675 45.772 45.100 -0.005 0.000 0.758 218 G HN 0.392 nan 8.290 nan 0.000 0.559 219 K N -0.253 120.148 120.400 0.002 0.000 2.366 219 K HA 0.151 4.474 4.320 0.004 0.000 0.198 219 K C 2.158 178.760 176.600 0.004 0.000 1.044 219 K CA 0.291 56.581 56.287 0.007 0.000 0.973 219 K CB 0.312 32.821 32.500 0.016 0.000 0.767 219 K HN 0.259 nan 8.250 nan 0.000 0.475 220 V N 1.002 120.915 119.914 -0.002 0.000 2.672 220 V HA 0.058 4.181 4.120 0.004 0.000 0.242 220 V C 0.940 177.020 176.094 -0.024 0.000 1.059 220 V CA 0.770 63.065 62.300 -0.009 0.000 1.081 220 V CB 0.185 32.002 31.823 -0.008 0.000 0.752 220 V HN 0.152 nan 8.190 nan 0.000 0.472 221 I N 0.975 121.531 120.570 -0.024 0.000 2.555 221 I HA 0.251 4.423 4.170 0.004 0.000 0.275 221 I C -1.984 174.121 176.117 -0.020 0.000 1.082 221 I CA -1.558 59.725 61.300 -0.029 0.000 1.167 221 I CB 1.704 39.684 38.000 -0.034 0.000 1.312 221 I HN 0.101 nan 8.210 nan 0.000 0.493 222 P HA -0.226 nan 4.420 nan 0.000 0.216 222 P C 1.378 178.672 177.300 -0.011 0.000 1.150 222 P CA 1.250 64.343 63.100 -0.012 0.000 0.843 222 P CB 0.099 31.792 31.700 -0.012 0.000 0.787 223 E N 0.767 120.958 120.200 -0.014 0.000 2.472 223 E HA -0.137 4.216 4.350 0.004 0.000 0.200 223 E C 1.354 177.950 176.600 -0.008 0.000 1.046 223 E CA 0.931 57.324 56.400 -0.012 0.000 0.871 223 E CB -0.865 28.826 29.700 -0.015 0.000 0.806 223 E HN 0.434 nan 8.360 nan 0.000 0.533 224 I N -1.692 118.873 120.570 -0.009 0.000 4.009 224 I HA 0.311 4.483 4.170 0.004 0.000 0.331 224 I C 0.028 176.142 176.117 -0.005 0.000 1.462 224 I CA -0.834 60.463 61.300 -0.005 0.000 1.117 224 I CB 0.184 38.181 38.000 -0.005 0.000 1.091 224 I HN -0.317 nan 8.210 nan 0.000 0.410 225 D N 2.492 122.889 120.400 -0.005 0.000 2.493 225 D HA 0.245 4.887 4.640 0.004 0.000 0.240 225 D C 1.558 177.857 176.300 -0.002 0.000 1.142 225 D CA 2.034 56.032 54.000 -0.003 0.000 0.872 225 D CB 0.916 41.715 40.800 -0.002 0.000 1.173 225 D HN 0.554 nan 8.370 nan 0.000 0.467 226 G N 3.717 112.516 108.800 -0.002 0.000 2.212 226 G HA2 -0.380 3.583 3.960 0.004 0.000 0.266 226 G HA3 -0.380 3.583 3.960 0.004 0.000 0.266 226 G C 1.184 176.083 174.900 -0.001 0.000 0.978 226 G CA 0.744 45.844 45.100 -0.001 0.000 0.632 226 G HN 0.588 nan 8.290 nan 0.000 0.537 227 K N -0.561 119.838 120.400 -0.001 0.000 2.361 227 K HA 0.405 4.728 4.320 0.004 0.000 0.196 227 K C 0.883 177.482 176.600 -0.001 0.000 1.039 227 K CA 0.370 56.657 56.287 -0.000 0.000 1.001 227 K CB 0.234 32.735 32.500 0.002 0.000 0.795 227 K HN 0.406 nan 8.250 nan 0.000 0.495 228 L N 0.362 121.583 121.223 -0.003 0.000 2.354 228 L HA 0.423 4.766 4.340 0.004 0.000 0.269 228 L C -0.848 176.018 176.870 -0.006 0.000 1.005 228 L CA -0.942 53.895 54.840 -0.005 0.000 0.819 228 L CB 1.822 43.877 42.059 -0.008 0.000 1.311 228 L HN -0.102 nan 8.230 nan 0.000 0.423 229 D N -0.279 120.117 120.400 -0.007 0.000 2.665 229 D HA 0.813 5.456 4.640 0.004 0.000 0.287 229 D C -0.646 175.650 176.300 -0.007 0.000 1.266 229 D CA 0.488 54.484 54.000 -0.007 0.000 0.830 229 D CB 2.519 43.316 40.800 -0.006 0.000 1.356 229 D HN 0.770 nan 8.370 nan 0.000 0.437 230 G N -1.538 107.258 108.800 -0.007 0.000 2.352 230 G HA2 0.555 4.517 3.960 0.004 0.000 0.283 230 G HA3 0.555 4.517 3.960 0.004 0.000 0.283 230 G C -0.550 174.346 174.900 -0.007 0.000 1.308 230 G CA 0.199 45.295 45.100 -0.007 0.000 0.892 230 G HN 0.937 nan 8.290 nan 0.000 0.504 231 G N -1.508 107.290 108.800 -0.004 0.000 2.871 231 G HA2 0.991 4.954 3.960 0.004 0.000 0.282 231 G HA3 0.991 4.954 3.960 0.004 0.000 0.282 231 G C -0.763 174.141 174.900 0.006 0.000 1.212 231 G CA 0.736 45.833 45.100 -0.005 0.000 0.812 231 G HN 2.151 nan 8.290 nan 0.000 0.547 232 A N -0.940 121.878 122.820 -0.003 0.000 2.469 232 A HA 0.799 5.122 4.320 0.004 0.000 0.299 232 A C -1.307 176.282 177.584 0.008 0.000 1.098 232 A CA -0.526 51.519 52.037 0.013 0.000 0.737 232 A CB 2.026 21.005 19.000 -0.036 0.000 1.312 232 A HN 0.328 nan 8.150 nan 0.000 0.414 233 Q N 1.828 121.648 119.800 0.033 0.000 2.401 233 Q HA 0.297 4.639 4.340 0.004 0.000 0.260 233 Q C -0.935 175.101 176.000 0.059 0.000 1.034 233 Q CA -0.594 55.226 55.803 0.029 0.000 0.737 233 Q CB 1.577 30.330 28.738 0.024 0.000 1.227 233 Q HN 0.614 nan 8.270 nan 0.000 0.488 234 R N 1.397 121.923 120.500 0.044 0.000 2.370 234 R HA 0.266 4.609 4.340 0.004 0.000 0.309 234 R C 0.393 176.753 176.300 0.100 0.000 1.059 234 R CA -0.082 56.069 56.100 0.085 0.000 0.981 234 R CB 0.024 30.353 30.300 0.049 0.000 0.972 234 R HN 0.432 nan 8.270 nan 0.000 0.437 235 V N 0.737 120.736 119.914 0.141 0.000 2.960 235 V HA 0.553 4.676 4.120 0.004 0.000 0.315 235 V C -2.380 173.846 176.094 0.220 0.000 1.087 235 V CA -2.698 59.680 62.300 0.129 0.000 0.982 235 V CB 2.480 34.357 31.823 0.090 0.000 1.039 235 V HN 0.411 nan 8.190 nan 0.000 0.437 236 P HA 0.192 nan 4.420 nan 0.000 0.238 236 P C -0.248 177.224 177.300 0.287 0.000 1.714 236 P CA 0.332 63.599 63.100 0.279 0.000 0.908 236 P CB -0.454 31.317 31.700 0.119 0.000 1.893 237 V N -3.562 116.474 119.914 0.203 0.000 2.715 237 V HA 0.780 4.903 4.120 0.004 0.000 0.310 237 V C 1.044 176.965 176.094 -0.288 0.000 1.054 237 V CA -0.738 61.576 62.300 0.024 0.000 0.928 237 V CB 1.664 33.481 31.823 -0.009 0.000 1.007 237 V HN -0.014 nan 8.190 nan 0.000 0.437 238 A N 2.417 125.019 122.820 -0.363 0.000 2.072 238 A HA 0.457 4.780 4.320 0.004 0.000 0.216 238 A C 1.110 178.421 177.584 -0.455 0.000 1.156 238 A CA 1.252 52.874 52.037 -0.692 0.000 0.701 238 A CB -0.087 18.709 19.000 -0.339 0.000 0.816 238 A HN 1.155 nan 8.150 nan 0.000 0.458 239 T N -2.406 111.985 114.554 -0.272 0.000 2.830 239 T HA 0.526 4.879 4.350 0.004 0.000 0.322 239 T C -0.828 173.771 174.700 -0.168 0.000 1.501 239 T CA 0.645 62.621 62.100 -0.206 0.000 1.036 239 T CB 1.208 69.988 68.868 -0.146 0.000 1.379 239 T HN 1.890 nan 8.240 nan 0.000 0.493 240 G N 1.900 110.584 108.800 -0.194 0.000 3.355 240 G HA2 0.281 4.243 3.960 0.004 0.000 0.686 240 G HA3 0.281 4.243 3.960 0.004 0.000 0.686 240 G C -0.647 174.126 174.900 -0.211 0.000 1.097 240 G CA -0.114 44.891 45.100 -0.158 0.000 0.881 240 G HN 0.906 nan 8.290 nan 0.000 0.550 241 S N -0.019 115.475 115.700 -0.343 0.000 2.651 241 S HA 0.865 5.337 4.470 0.004 0.000 0.279 241 S C -1.042 173.415 174.600 -0.239 0.000 1.148 241 S CA -0.719 57.197 58.200 -0.473 0.000 0.837 241 S CB 2.119 64.625 63.200 -1.158 0.000 1.138 241 S HN 1.755 nan 8.310 nan 0.000 0.478 242 L N 1.571 122.694 121.223 -0.168 0.000 2.476 242 L HA 0.583 4.925 4.340 0.004 0.000 0.269 242 L C -0.986 175.858 176.870 -0.043 0.000 0.965 242 L CA 0.157 54.852 54.840 -0.241 0.000 0.845 242 L CB 1.859 43.465 42.059 -0.757 0.000 1.259 242 L HN 0.642 nan 8.230 nan 0.000 0.403 243 T N 3.958 118.536 114.554 0.041 0.000 2.743 243 T HA 0.402 4.755 4.350 0.004 0.000 0.293 243 T C -0.491 174.153 174.700 -0.093 0.000 0.945 243 T CA -0.265 61.837 62.100 0.003 0.000 1.030 243 T CB 0.438 69.288 68.868 -0.031 0.000 0.912 243 T HN 0.557 nan 8.240 nan 0.000 0.483 244 E N 2.318 122.469 120.200 -0.081 0.000 2.151 244 E HA 0.465 4.818 4.350 0.004 0.000 0.275 244 E C -1.017 175.554 176.600 -0.048 0.000 0.936 244 E CA -0.872 55.475 56.400 -0.088 0.000 0.777 244 E CB 1.755 31.399 29.700 -0.094 0.000 1.108 244 E HN 0.244 nan 8.360 nan 0.000 0.401 245 L N 2.599 123.801 121.223 -0.035 0.000 2.349 245 L HA 0.376 4.719 4.340 0.004 0.000 0.278 245 L C -0.962 175.900 176.870 -0.013 0.000 0.996 245 L CA -0.110 54.721 54.840 -0.015 0.000 0.825 245 L CB 1.944 44.006 42.059 0.004 0.000 1.243 245 L HN 0.352 nan 8.230 nan 0.000 0.412 246 T N 5.327 119.872 114.554 -0.015 0.000 2.788 246 T HA 0.632 4.984 4.350 0.004 0.000 0.296 246 T C -0.466 174.226 174.700 -0.013 0.000 1.009 246 T CA -0.391 61.699 62.100 -0.016 0.000 0.949 246 T CB 0.923 69.779 68.868 -0.019 0.000 0.946 246 T HN 0.533 nan 8.240 nan 0.000 0.453 247 V N 1.237 121.142 119.914 -0.014 0.000 2.864 247 V HA 0.858 4.980 4.120 0.004 0.000 0.314 247 V C -0.425 175.659 176.094 -0.018 0.000 1.073 247 V CA -1.007 61.286 62.300 -0.012 0.000 0.956 247 V CB 1.879 33.699 31.823 -0.006 0.000 1.023 247 V HN 0.504 nan 8.190 nan 0.000 0.435 248 V N 4.484 124.392 119.914 -0.009 0.000 2.394 248 V HA 0.518 4.640 4.120 0.004 0.000 0.282 248 V C 0.055 176.149 176.094 0.000 0.000 1.031 248 V CA -0.308 61.986 62.300 -0.009 0.000 0.881 248 V CB 1.119 32.940 31.823 -0.003 0.000 0.982 248 V HN 0.792 nan 8.190 nan 0.000 0.451 249 L N 3.174 124.396 121.223 -0.002 0.000 2.332 249 L HA 0.523 4.865 4.340 0.004 0.000 0.269 249 L C 1.265 178.158 176.870 0.040 0.000 1.016 249 L CA -0.531 54.325 54.840 0.026 0.000 0.809 249 L CB 1.533 43.599 42.059 0.012 0.000 1.280 249 L HN 0.574 nan 8.230 nan 0.000 0.447 250 E N 0.407 120.646 120.200 0.064 0.000 2.028 250 E HA -0.122 4.230 4.350 0.004 0.000 0.191 250 E C 0.467 177.104 176.600 0.063 0.000 0.988 250 E CA 0.902 57.335 56.400 0.055 0.000 0.799 250 E CB 0.131 29.862 29.700 0.053 0.000 0.755 250 E HN 0.352 nan 8.360 nan 0.000 0.447 251 K N 1.240 121.702 120.400 0.103 0.000 2.448 251 K HA -0.059 4.264 4.320 0.004 0.000 0.278 251 K C 0.341 176.984 176.600 0.071 0.000 1.009 251 K CA 0.450 56.803 56.287 0.111 0.000 0.995 251 K CB 0.560 33.187 32.500 0.212 0.000 0.917 251 K HN -0.015 nan 8.250 nan 0.000 0.481 252 Q N 2.649 122.478 119.800 0.049 0.000 2.112 252 Q HA 0.067 4.409 4.340 0.004 0.000 0.222 252 Q C -0.926 175.084 176.000 0.017 0.000 0.798 252 Q CA 0.022 55.838 55.803 0.022 0.000 1.060 252 Q CB 0.945 29.692 28.738 0.016 0.000 1.184 252 Q HN 0.601 nan 8.270 nan 0.000 0.475 253 D N 0.737 121.156 120.400 0.031 0.000 2.980 253 D HA 0.150 4.793 4.640 0.004 0.000 0.333 253 D C -0.190 176.129 176.300 0.031 0.000 1.356 253 D CA -0.062 53.952 54.000 0.025 0.000 0.847 253 D CB 0.942 41.758 40.800 0.027 0.000 1.122 253 D HN -0.120 nan 8.370 nan 0.000 0.475 254 V N 1.037 120.954 119.914 0.005 0.000 2.811 254 V HA 0.309 4.432 4.120 0.004 0.000 0.302 254 V C 1.069 177.141 176.094 -0.038 0.000 1.063 254 V CA 0.104 62.383 62.300 -0.036 0.000 1.088 254 V CB 1.342 33.050 31.823 -0.192 0.000 0.982 254 V HN 0.391 nan 8.190 nan 0.000 0.485 255 T N 0.467 115.007 114.554 -0.022 0.000 2.916 255 T HA 0.481 4.833 4.350 0.004 0.000 0.292 255 T C 0.824 175.520 174.700 -0.007 0.000 1.064 255 T CA -0.567 61.530 62.100 -0.006 0.000 1.011 255 T CB 1.594 70.477 68.868 0.024 0.000 1.152 255 T HN 0.101 nan 8.240 nan 0.000 0.510 256 V N 1.362 121.282 119.914 0.012 0.000 2.282 256 V HA -0.188 3.935 4.120 0.004 0.000 0.249 256 V C 2.610 178.748 176.094 0.075 0.000 1.057 256 V CA 2.359 64.683 62.300 0.040 0.000 1.032 256 V CB -0.996 30.851 31.823 0.041 0.000 0.645 256 V HN 0.936 nan 8.190 nan 0.000 0.447 257 E N -0.504 119.737 120.200 0.068 0.000 2.107 257 E HA -0.189 4.164 4.350 0.004 0.000 0.191 257 E C 2.255 178.910 176.600 0.092 0.000 0.982 257 E CA 0.961 57.410 56.400 0.081 0.000 0.809 257 E CB -0.274 29.463 29.700 0.061 0.000 0.756 257 E HN 0.635 nan 8.360 nan 0.000 0.459 258 Q N 0.052 119.911 119.800 0.098 0.000 2.050 258 Q HA -0.136 4.207 4.340 0.004 0.000 0.202 258 Q C 2.225 178.370 176.000 0.242 0.000 0.980 258 Q CA 1.479 57.382 55.803 0.168 0.000 0.840 258 Q CB -0.065 28.809 28.738 0.227 0.000 0.898 258 Q HN 0.157 nan 8.270 nan 0.000 0.424 259 V N 1.616 121.608 119.914 0.131 0.000 2.255 259 V HA -0.306 3.816 4.120 0.004 0.000 0.247 259 V C 1.802 177.956 176.094 0.099 0.000 1.051 259 V CA 1.963 64.323 62.300 0.101 0.000 1.018 259 V CB -0.679 31.133 31.823 -0.018 0.000 0.641 259 V HN 0.401 nan 8.190 nan 0.000 0.445 260 N N 0.038 118.830 118.700 0.152 0.000 2.043 260 N HA -0.209 4.533 4.740 0.004 0.000 0.193 260 N C 1.919 177.470 175.510 0.068 0.000 1.037 260 N CA 1.785 54.969 53.050 0.223 0.000 0.851 260 N CB -0.404 38.281 38.487 0.330 0.000 1.027 260 N HN 0.604 nan 8.380 nan 0.000 0.422 261 E N 0.286 120.506 120.200 0.033 0.000 2.085 261 E HA -0.123 4.230 4.350 0.004 0.000 0.194 261 E C 1.821 178.360 176.600 -0.102 0.000 0.994 261 E CA 1.146 57.508 56.400 -0.063 0.000 0.801 261 E CB -0.060 29.629 29.700 -0.018 0.000 0.743 261 E HN 0.378 nan 8.360 nan 0.000 0.453 262 A N 0.738 123.542 122.820 -0.026 0.000 1.902 262 A HA -0.213 4.109 4.320 0.004 0.000 0.217 262 A C 2.123 179.650 177.584 -0.094 0.000 1.181 262 A CA 1.565 53.578 52.037 -0.039 0.000 0.623 262 A CB -0.389 18.643 19.000 0.054 0.000 0.818 262 A HN 0.224 nan 8.150 nan 0.000 0.443 263 M N -0.401 119.083 119.600 -0.193 0.000 2.080 263 M HA -0.156 4.327 4.480 0.004 0.000 0.260 263 M C 2.108 178.216 176.300 -0.320 0.000 1.068 263 M CA 2.074 57.189 55.300 -0.309 0.000 1.109 263 M CB -1.230 30.783 32.600 -0.978 0.000 1.342 263 M HN 0.548 nan 8.290 nan 0.000 0.405 264 K N 0.643 120.783 120.400 -0.434 0.000 2.063 264 K HA -0.165 4.158 4.320 0.004 0.000 0.208 264 K C 1.591 177.989 176.600 -0.337 0.000 1.048 264 K CA 1.844 57.740 56.287 -0.653 0.000 0.928 264 K CB -0.093 31.781 32.500 -1.044 0.000 0.713 264 K HN 0.448 nan 8.250 nan 0.000 0.442 265 N N -0.222 118.342 118.700 -0.227 0.000 2.223 265 N HA -0.130 4.613 4.740 0.004 0.000 0.185 265 N C 1.434 176.901 175.510 -0.071 0.000 1.016 265 N CA 0.795 53.765 53.050 -0.132 0.000 0.863 265 N CB -0.049 38.376 38.487 -0.104 0.000 0.983 265 N HN 0.224 nan 8.380 nan 0.000 0.429 266 A N 0.947 123.745 122.820 -0.037 0.000 2.208 266 A HA 0.056 4.378 4.320 0.004 0.000 0.209 266 A C 0.970 178.632 177.584 0.130 0.000 1.161 266 A CA -0.138 51.947 52.037 0.080 0.000 0.782 266 A CB -0.249 18.868 19.000 0.195 0.000 0.816 266 A HN 0.313 nan 8.150 nan 0.000 0.477 267 S N 1.342 117.012 115.700 -0.049 0.000 2.560 267 S HA 0.397 4.870 4.470 0.004 0.000 0.284 267 S C -0.086 174.547 174.600 0.055 0.000 1.327 267 S CA 0.112 58.256 58.200 -0.094 0.000 1.055 267 S CB 0.428 63.489 63.200 -0.232 0.000 0.868 267 S HN 0.756 nan 8.310 nan 0.000 0.506 268 N N 0.264 119.050 118.700 0.142 0.000 3.364 268 N HA 0.190 4.932 4.740 0.004 0.000 0.294 268 N C 0.265 175.955 175.510 0.300 0.000 1.562 268 N CA -0.451 52.715 53.050 0.193 0.000 0.862 268 N CB -0.131 38.468 38.487 0.187 0.000 1.691 268 N HN 0.570 nan 8.380 nan 0.000 0.572 269 E N -0.452 119.914 120.200 0.277 0.000 2.130 269 E HA -0.155 4.197 4.350 0.004 0.000 0.196 269 E C 0.706 177.539 176.600 0.388 0.000 0.998 269 E CA 2.022 58.594 56.400 0.287 0.000 0.806 269 E CB -0.341 29.463 29.700 0.173 0.000 0.738 269 E HN 0.444 nan 8.360 nan 0.000 0.459 270 S N -0.597 115.332 115.700 0.382 0.000 2.501 270 S HA 0.112 4.584 4.470 0.004 0.000 0.220 270 S C -0.306 174.581 174.600 0.479 0.000 0.997 270 S CA -0.089 58.347 58.200 0.393 0.000 0.919 270 S CB 0.120 63.514 63.200 0.323 0.000 0.778 270 S HN 0.250 nan 8.310 nan 0.000 0.523 271 F N 2.110 122.183 119.950 0.206 0.000 2.610 271 F HA 0.651 5.181 4.527 0.005 0.000 0.355 271 F C 0.165 175.864 175.800 -0.168 0.000 1.140 271 F CA -1.645 56.386 58.000 0.052 0.000 1.037 271 F CB 0.387 39.424 39.000 0.061 0.000 1.287 271 F HN -0.011 nan 8.300 nan 0.000 0.457 272 G N 3.554 111.989 108.800 -0.609 0.000 2.522 272 G HA2 0.397 4.360 3.960 0.004 0.000 0.304 272 G HA3 0.397 4.360 3.960 0.004 0.000 0.304 272 G C -2.294 172.282 174.900 -0.540 0.000 1.210 272 G CA -0.474 43.977 45.100 -1.080 0.000 0.960 272 G HN 0.603 nan 8.290 nan 0.000 0.497 273 Y N -0.604 119.435 120.300 -0.434 0.000 2.406 273 Y HA 0.621 5.174 4.550 0.005 0.000 0.340 273 Y C -0.366 175.486 175.900 -0.080 0.000 0.975 273 Y CA -0.683 57.290 58.100 -0.212 0.000 1.056 273 Y CB 2.550 40.884 38.460 -0.210 0.000 1.210 273 Y HN 0.714 nan 8.280 nan 0.000 0.448 274 T N 4.384 118.624 114.554 -0.523 0.000 2.916 274 T HA 0.338 4.691 4.350 0.004 0.000 0.305 274 T C -0.501 173.927 174.700 -0.452 0.000 1.119 274 T CA -0.498 61.407 62.100 -0.324 0.000 1.008 274 T CB 1.433 70.224 68.868 -0.129 0.000 1.129 274 T HN 0.849 nan 8.240 nan 0.000 0.480 275 E N 1.594 121.668 120.200 -0.211 0.000 2.548 275 E HA 0.178 4.531 4.350 0.004 0.000 0.206 275 E C -0.746 175.824 176.600 -0.050 0.000 1.005 275 E CA -0.348 55.986 56.400 -0.110 0.000 0.951 275 E CB 0.551 30.253 29.700 0.002 0.000 1.035 275 E HN 0.486 nan 8.360 nan 0.000 0.470 276 D N 1.564 121.930 120.400 -0.056 0.000 2.264 276 D HA 0.072 4.714 4.640 0.004 0.000 0.249 276 D C 0.040 176.316 176.300 -0.038 0.000 1.070 276 D CA -0.084 53.892 54.000 -0.040 0.000 0.912 276 D CB 0.979 41.752 40.800 -0.046 0.000 1.193 276 D HN -0.021 nan 8.370 nan 0.000 0.427 277 E N 1.488 121.671 120.200 -0.028 0.000 2.261 277 E HA 0.140 4.492 4.350 0.004 0.000 0.308 277 E C 0.313 176.887 176.600 -0.042 0.000 1.400 277 E CA -0.170 56.223 56.400 -0.011 0.000 1.542 277 E CB -0.299 29.400 29.700 -0.003 0.000 1.369 277 E HN 0.428 nan 8.360 nan 0.000 0.493 278 I N -1.673 118.839 120.570 -0.097 0.000 3.079 278 I HA 0.371 4.543 4.170 0.004 0.000 0.295 278 I C 0.439 176.373 176.117 -0.305 0.000 1.094 278 I CA -0.930 60.227 61.300 -0.240 0.000 1.295 278 I CB 0.730 38.495 38.000 -0.392 0.000 1.443 278 I HN -0.092 nan 8.210 nan 0.000 0.607 279 V N 0.085 119.739 119.914 -0.433 0.000 3.164 279 V HA 0.480 4.602 4.120 0.004 0.000 0.313 279 V C 1.126 176.787 176.094 -0.721 0.000 1.188 279 V CA 0.054 62.094 62.300 -0.434 0.000 1.058 279 V CB 0.923 32.667 31.823 -0.131 0.000 1.110 279 V HN 1.021 nan 8.190 nan 0.000 0.453 280 S N 0.797 116.259 115.700 -0.397 0.000 2.359 280 S HA -0.217 4.255 4.470 0.004 0.000 0.224 280 S C 1.986 176.443 174.600 -0.238 0.000 1.035 280 S CA 2.062 60.109 58.200 -0.255 0.000 1.018 280 S CB -1.330 61.937 63.200 0.111 0.000 0.876 280 S HN 1.908 nan 8.310 nan 0.000 0.448 281 S N 2.101 117.701 115.700 -0.167 0.000 2.465 281 S HA -0.168 4.305 4.470 0.004 0.000 0.241 281 S C 1.264 175.768 174.600 -0.159 0.000 1.000 281 S CA 1.278 59.399 58.200 -0.132 0.000 0.964 281 S CB -0.775 62.370 63.200 -0.092 0.000 0.763 281 S HN 0.511 nan 8.310 nan 0.000 0.512 282 D N 1.475 121.731 120.400 -0.240 0.000 2.310 282 D HA -0.020 4.623 4.640 0.004 0.000 0.212 282 D C 1.870 178.048 176.300 -0.202 0.000 0.965 282 D CA 1.268 55.130 54.000 -0.230 0.000 0.879 282 D CB 0.005 40.626 40.800 -0.298 0.000 0.921 282 D HN 0.632 nan 8.370 nan 0.000 0.510 283 V N -2.067 117.718 119.914 -0.215 0.000 3.621 283 V HA 0.161 4.284 4.120 0.004 0.000 0.285 283 V C 0.738 176.801 176.094 -0.053 0.000 1.346 283 V CA -0.349 61.887 62.300 -0.106 0.000 1.104 283 V CB -0.093 31.695 31.823 -0.058 0.000 0.913 283 V HN -0.241 nan 8.190 nan 0.000 0.432 284 V N 3.153 123.022 119.914 -0.076 0.000 2.509 284 V HA 0.472 4.594 4.120 0.004 0.000 0.297 284 V C 1.727 177.799 176.094 -0.037 0.000 1.014 284 V CA 1.514 63.781 62.300 -0.055 0.000 1.127 284 V CB -0.401 31.385 31.823 -0.062 0.000 0.925 284 V HN 0.992 nan 8.190 nan 0.000 0.480 285 G N 4.035 112.823 108.800 -0.021 0.000 2.176 285 G HA2 -0.272 3.691 3.960 0.004 0.000 0.253 285 G HA3 -0.272 3.691 3.960 0.004 0.000 0.253 285 G C 0.177 175.067 174.900 -0.017 0.000 0.979 285 G CA 0.254 45.344 45.100 -0.017 0.000 0.641 285 G HN 0.940 nan 8.290 nan 0.000 0.530 286 M N 0.756 120.356 119.600 0.001 0.000 2.242 286 M HA 0.603 5.085 4.480 0.004 0.000 0.344 286 M C 1.367 177.667 176.300 0.001 0.000 1.140 286 M CA 0.939 56.238 55.300 -0.000 0.000 1.160 286 M CB 1.088 33.727 32.600 0.065 0.000 1.491 286 M HN 0.437 nan 8.290 nan 0.000 0.459 287 T N -0.720 113.777 114.554 -0.094 0.000 3.054 287 T HA 0.259 4.611 4.350 0.004 0.000 0.255 287 T C 0.044 174.717 174.700 -0.045 0.000 1.035 287 T CA -0.339 61.711 62.100 -0.082 0.000 0.941 287 T CB -0.581 68.211 68.868 -0.127 0.000 1.026 287 T HN 0.685 nan 8.240 nan 0.000 0.533 288 Y N 1.258 121.620 120.300 0.103 0.000 2.578 288 Y HA 0.402 4.955 4.550 0.005 0.000 0.339 288 Y C 2.034 178.039 175.900 0.175 0.000 1.231 288 Y CA -0.291 57.900 58.100 0.152 0.000 1.461 288 Y CB 0.578 39.150 38.460 0.187 0.000 1.323 288 Y HN 0.172 nan 8.280 nan 0.000 0.590 289 G N 0.808 109.820 108.800 0.353 0.000 2.443 289 G HA2 -0.067 3.896 3.960 0.004 0.000 0.219 289 G HA3 -0.067 3.896 3.960 0.004 0.000 0.219 289 G C 0.239 175.309 174.900 0.283 0.000 1.131 289 G CA 0.787 46.053 45.100 0.276 0.000 0.775 289 G HN 0.457 nan 8.290 nan 0.000 0.547 290 S N -1.410 114.502 115.700 0.353 0.000 2.541 290 S HA 0.568 5.041 4.470 0.004 0.000 0.271 290 S C -2.078 172.782 174.600 0.433 0.000 1.133 290 S CA -0.648 57.767 58.200 0.358 0.000 0.876 290 S CB 1.637 64.987 63.200 0.250 0.000 1.105 290 S HN 0.250 nan 8.310 nan 0.000 0.470 291 L N 4.775 126.227 121.223 0.383 0.000 2.388 291 L HA 0.618 4.961 4.340 0.004 0.000 0.267 291 L C -1.081 175.949 176.870 0.265 0.000 0.995 291 L CA -0.442 54.541 54.840 0.238 0.000 0.864 291 L CB 0.760 42.962 42.059 0.238 0.000 1.216 291 L HN 0.698 nan 8.230 nan 0.000 0.430 292 F N 4.051 124.033 119.950 0.053 0.000 2.495 292 F HA 0.306 4.836 4.527 0.006 0.000 0.365 292 F C 0.268 176.015 175.800 -0.087 0.000 1.090 292 F CA 0.198 58.223 58.000 0.043 0.000 1.235 292 F CB 0.544 39.533 39.000 -0.018 0.000 1.119 292 F HN 0.576 nan 8.300 nan 0.000 0.562 293 D N 5.202 125.180 120.400 -0.704 0.000 2.460 293 D HA 0.345 4.988 4.640 0.004 0.000 0.232 293 D C 0.599 176.529 176.300 -0.616 0.000 1.079 293 D CA -0.058 53.677 54.000 -0.442 0.000 0.864 293 D CB 1.456 42.203 40.800 -0.089 0.000 1.048 293 D HN 0.668 nan 8.370 nan 0.000 0.523 294 A N 2.664 125.253 122.820 -0.385 0.000 2.019 294 A HA -0.144 4.178 4.320 0.004 0.000 0.219 294 A C 2.010 179.554 177.584 -0.067 0.000 1.164 294 A CA 1.927 53.914 52.037 -0.083 0.000 0.644 294 A CB -0.748 18.279 19.000 0.044 0.000 0.805 294 A HN 0.630 nan 8.150 nan 0.000 0.449 295 T N -2.616 111.883 114.554 -0.093 0.000 3.025 295 T HA -0.125 4.227 4.350 0.004 0.000 0.270 295 T C 1.401 176.067 174.700 -0.056 0.000 1.126 295 T CA 1.585 63.658 62.100 -0.044 0.000 1.105 295 T CB -0.294 68.562 68.868 -0.021 0.000 0.884 295 T HN 0.639 nan 8.240 nan 0.000 0.522 296 Q N 0.613 120.342 119.800 -0.118 0.000 2.247 296 Q HA 0.164 4.507 4.340 0.004 0.000 0.211 296 Q C -0.152 175.781 176.000 -0.113 0.000 0.861 296 Q CA -0.169 55.559 55.803 -0.124 0.000 0.949 296 Q CB 0.675 29.304 28.738 -0.181 0.000 1.115 296 Q HN 0.419 nan 8.270 nan 0.000 0.507 297 T N 2.257 116.763 114.554 -0.079 0.000 2.867 297 T HA 0.165 4.518 4.350 0.004 0.000 0.297 297 T C 0.041 174.740 174.700 -0.002 0.000 0.989 297 T CA 0.401 62.500 62.100 -0.003 0.000 1.159 297 T CB 0.498 69.428 68.868 0.104 0.000 0.928 297 T HN 0.071 nan 8.240 nan 0.000 0.538 298 R N 1.989 122.484 120.500 -0.010 0.000 2.686 298 R HA 0.644 4.986 4.340 0.004 0.000 0.286 298 R C -1.466 174.822 176.300 -0.019 0.000 0.969 298 R CA -0.791 55.300 56.100 -0.014 0.000 0.898 298 R CB 2.346 32.632 30.300 -0.023 0.000 1.183 298 R HN 0.372 nan 8.270 nan 0.000 0.456 299 V N 3.746 123.648 119.914 -0.019 0.000 2.525 299 V HA 0.376 4.499 4.120 0.004 0.000 0.299 299 V C -0.624 175.457 176.094 -0.021 0.000 1.034 299 V CA -0.808 61.475 62.300 -0.029 0.000 0.863 299 V CB 1.733 33.536 31.823 -0.034 0.000 0.999 299 V HN 0.693 nan 8.190 nan 0.000 0.423 300 M N 4.846 124.433 119.600 -0.023 0.000 2.227 300 M HA 0.706 5.189 4.480 0.004 0.000 0.335 300 M C -0.620 175.670 176.300 -0.016 0.000 1.053 300 M CA 0.444 55.733 55.300 -0.017 0.000 0.973 300 M CB 1.696 34.286 32.600 -0.016 0.000 1.623 300 M HN 0.521 nan 8.290 nan 0.000 0.434 301 S N 3.668 119.361 115.700 -0.012 0.000 2.532 301 S HA 0.827 5.299 4.470 0.004 0.000 0.299 301 S C -1.398 173.198 174.600 -0.006 0.000 1.105 301 S CA -0.768 57.426 58.200 -0.009 0.000 1.018 301 S CB 1.804 64.999 63.200 -0.008 0.000 1.021 301 S HN 0.583 nan 8.310 nan 0.000 0.483 302 V N 3.083 122.994 119.914 -0.005 0.000 2.419 302 V HA 0.684 4.807 4.120 0.004 0.000 0.287 302 V C 0.890 176.982 176.094 -0.002 0.000 1.017 302 V CA 0.265 62.563 62.300 -0.004 0.000 0.844 302 V CB 0.623 32.444 31.823 -0.004 0.000 1.011 302 V HN 1.232 nan 8.190 nan 0.000 0.429 303 G N 5.340 114.140 108.800 -0.001 0.000 2.651 303 G HA2 -0.307 3.655 3.960 0.004 0.000 0.315 303 G HA3 -0.307 3.655 3.960 0.004 0.000 0.315 303 G C 0.328 175.228 174.900 0.000 0.000 1.258 303 G CA 0.818 45.918 45.100 0.000 0.000 1.002 303 G HN 0.683 nan 8.290 nan 0.000 0.551 304 D N 1.834 122.234 120.400 0.001 0.000 2.324 304 D HA 0.219 4.861 4.640 0.004 0.000 0.235 304 D C 1.240 177.541 176.300 0.001 0.000 1.095 304 D CA 0.457 54.459 54.000 0.002 0.000 0.871 304 D CB 0.090 40.892 40.800 0.004 0.000 0.906 304 D HN 0.407 nan 8.370 nan 0.000 0.522 305 R N 0.763 121.262 120.500 -0.002 0.000 2.393 305 R HA 0.414 4.757 4.340 0.004 0.000 0.315 305 R C -0.232 176.063 176.300 -0.008 0.000 0.952 305 R CA -0.489 55.609 56.100 -0.004 0.000 0.842 305 R CB 1.779 32.077 30.300 -0.003 0.000 1.163 305 R HN -0.002 nan 8.270 nan 0.000 0.450 306 Q N 2.924 122.717 119.800 -0.011 0.000 2.333 306 Q HA 0.423 4.766 4.340 0.004 0.000 0.267 306 Q C -0.873 175.113 176.000 -0.023 0.000 1.012 306 Q CA -0.702 55.089 55.803 -0.020 0.000 0.824 306 Q CB 2.725 31.447 28.738 -0.028 0.000 1.290 306 Q HN 0.345 nan 8.270 nan 0.000 0.449 307 L N 2.737 123.945 121.223 -0.025 0.000 2.307 307 L HA 0.555 4.898 4.340 0.004 0.000 0.284 307 L C -0.851 175.997 176.870 -0.038 0.000 1.023 307 L CA -0.895 53.929 54.840 -0.028 0.000 0.810 307 L CB 1.735 43.781 42.059 -0.021 0.000 1.231 307 L HN 0.343 nan 8.230 nan 0.000 0.423 308 V N 4.307 124.194 119.914 -0.046 0.000 2.459 308 V HA 0.427 4.550 4.120 0.004 0.000 0.295 308 V C -0.208 175.865 176.094 -0.035 0.000 1.029 308 V CA -0.721 61.545 62.300 -0.056 0.000 0.874 308 V CB 1.998 33.758 31.823 -0.105 0.000 0.985 308 V HN 0.614 nan 8.190 nan 0.000 0.438 309 K N 3.945 124.329 120.400 -0.026 0.000 2.345 309 K HA 0.817 5.140 4.320 0.004 0.000 0.255 309 K C -1.265 175.330 176.600 -0.009 0.000 0.934 309 K CA -0.491 55.783 56.287 -0.021 0.000 0.801 309 K CB 2.175 34.655 32.500 -0.033 0.000 1.137 309 K HN 0.614 nan 8.250 nan 0.000 0.424 310 V N -0.555 119.358 119.914 -0.001 0.000 3.040 310 V HA 0.968 5.091 4.120 0.004 0.000 0.312 310 V C -1.219 174.811 176.094 -0.107 0.000 1.115 310 V CA -0.958 61.341 62.300 -0.001 0.000 0.998 310 V CB 1.579 33.542 31.823 0.234 0.000 1.042 310 V HN 0.868 nan 8.190 nan 0.000 0.433 311 A N 1.540 124.195 122.820 -0.275 0.000 2.449 311 A HA 1.040 5.362 4.320 0.004 0.000 0.302 311 A C -0.323 177.032 177.584 -0.383 0.000 1.048 311 A CA -0.256 51.587 52.037 -0.322 0.000 0.708 311 A CB 1.738 20.499 19.000 -0.398 0.000 1.274 311 A HN 2.484 nan 8.150 nan 0.000 0.410 312 A N 1.189 123.865 122.820 -0.241 0.000 2.359 312 A HA 0.658 4.980 4.320 0.004 0.000 0.303 312 A C -1.139 176.428 177.584 -0.029 0.000 1.066 312 A CA -0.467 51.526 52.037 -0.074 0.000 0.730 312 A CB 0.376 19.467 19.000 0.151 0.000 1.211 312 A HN 0.819 nan 8.150 nan 0.000 0.439 313 W N 1.376 122.752 121.300 0.126 0.000 2.150 313 W HA 0.515 5.173 4.660 -0.003 0.000 0.341 313 W C -0.038 176.698 176.519 0.363 0.000 1.276 313 W CA 0.770 58.224 57.345 0.182 0.000 1.238 313 W CB 0.544 30.044 29.460 0.067 0.000 1.128 313 W HN 0.685 nan 8.180 nan 0.000 0.581 314 Y N -0.770 119.708 120.300 0.296 0.000 2.521 314 Y HA 0.275 4.827 4.550 0.003 0.000 0.332 314 Y C -1.126 174.855 175.900 0.136 0.000 1.121 314 Y CA -2.657 55.562 58.100 0.199 0.000 1.037 314 Y CB 0.450 38.994 38.460 0.139 0.000 1.330 314 Y HN 0.325 nan 8.280 nan 0.000 0.452 315 D N 2.461 122.936 120.400 0.125 0.000 2.374 315 D HA 0.076 4.718 4.640 0.004 0.000 0.240 315 D C 0.567 176.881 176.300 0.023 0.000 1.229 315 D CA 0.121 54.117 54.000 -0.007 0.000 0.895 315 D CB 0.216 41.033 40.800 0.028 0.000 1.046 315 D HN 0.810 nan 8.370 nan 0.000 0.498 316 N N 2.646 121.238 118.700 -0.180 0.000 2.430 316 N HA -0.195 4.547 4.740 0.004 0.000 0.186 316 N C 0.945 176.511 175.510 0.093 0.000 1.032 316 N CA 1.014 54.039 53.050 -0.042 0.000 0.893 316 N CB 0.146 38.453 38.487 -0.300 0.000 0.957 316 N HN 0.501 nan 8.380 nan 0.000 0.442 317 E N -0.245 119.988 120.200 0.054 0.000 2.035 317 E HA -0.002 4.351 4.350 0.004 0.000 0.191 317 E C 1.616 178.291 176.600 0.125 0.000 0.966 317 E CA 0.788 57.244 56.400 0.093 0.000 0.823 317 E CB -0.100 29.616 29.700 0.026 0.000 0.791 317 E HN 0.237 nan 8.360 nan 0.000 0.459 318 M N 0.779 120.427 119.600 0.080 0.000 2.288 318 M HA 0.011 4.493 4.480 0.004 0.000 0.266 318 M C 2.025 178.380 176.300 0.091 0.000 1.072 318 M CA 1.241 56.579 55.300 0.064 0.000 1.132 318 M CB 0.132 32.750 32.600 0.029 0.000 1.386 318 M HN -0.102 nan 8.290 nan 0.000 0.432 319 S N -0.494 115.297 115.700 0.152 0.000 2.359 319 S HA -0.187 4.285 4.470 0.004 0.000 0.224 319 S C 1.777 176.509 174.600 0.221 0.000 1.035 319 S CA 1.628 59.952 58.200 0.207 0.000 1.018 319 S CB -0.740 62.645 63.200 0.309 0.000 0.876 319 S HN 0.654 nan 8.310 nan 0.000 0.448 320 Y N 2.531 122.909 120.300 0.129 0.000 2.163 320 Y HA -0.138 4.415 4.550 0.004 0.000 0.288 320 Y C 2.597 178.538 175.900 0.068 0.000 1.136 320 Y CA 1.640 59.805 58.100 0.108 0.000 1.147 320 Y CB -1.094 37.441 38.460 0.124 0.000 0.987 320 Y HN 0.172 nan 8.280 nan 0.000 0.509 321 T N 0.756 115.294 114.554 -0.026 0.000 2.720 321 T HA -0.216 4.136 4.350 0.004 0.000 0.268 321 T C 2.130 176.753 174.700 -0.130 0.000 1.037 321 T CA 1.646 63.672 62.100 -0.122 0.000 1.144 321 T CB -0.819 68.037 68.868 -0.019 0.000 0.864 321 T HN 0.471 nan 8.240 nan 0.000 0.444 322 A N 1.310 124.091 122.820 -0.065 0.000 1.933 322 A HA -0.138 4.185 4.320 0.004 0.000 0.218 322 A C 2.387 179.895 177.584 -0.126 0.000 1.175 322 A CA 1.151 53.138 52.037 -0.084 0.000 0.628 322 A CB -0.504 18.467 19.000 -0.048 0.000 0.814 322 A HN 0.325 nan 8.150 nan 0.000 0.444 323 Q N -0.981 118.768 119.800 -0.085 0.000 2.084 323 Q HA -0.164 4.178 4.340 0.004 0.000 0.202 323 Q C 2.099 178.009 176.000 -0.149 0.000 0.978 323 Q CA 1.473 57.235 55.803 -0.068 0.000 0.844 323 Q CB -0.522 28.241 28.738 0.042 0.000 0.898 323 Q HN 0.596 nan 8.270 nan 0.000 0.426 324 L N -0.066 121.009 121.223 -0.246 0.000 2.109 324 L HA -0.090 4.253 4.340 0.004 0.000 0.207 324 L C 2.150 178.912 176.870 -0.180 0.000 1.086 324 L CA 1.091 55.780 54.840 -0.251 0.000 0.760 324 L CB -0.310 41.500 42.059 -0.415 0.000 0.910 324 L HN -0.071 nan 8.230 nan 0.000 0.437 325 V N -0.479 119.322 119.914 -0.188 0.000 2.667 325 V HA -0.191 3.931 4.120 0.004 0.000 0.252 325 V C 2.619 178.575 176.094 -0.231 0.000 1.065 325 V CA 1.480 63.677 62.300 -0.172 0.000 1.083 325 V CB -0.695 31.040 31.823 -0.146 0.000 0.692 325 V HN 0.418 nan 8.190 nan 0.000 0.468 326 R N -0.201 120.083 120.500 -0.359 0.000 2.066 326 R HA -0.110 4.233 4.340 0.004 0.000 0.232 326 R C 2.463 178.439 176.300 -0.539 0.000 1.131 326 R CA 1.867 57.544 56.100 -0.705 0.000 0.955 326 R CB -0.705 28.800 30.300 -1.325 0.000 0.851 326 R HN 0.451 nan 8.270 nan 0.000 0.432 327 T N 2.034 116.463 114.554 -0.208 0.000 2.746 327 T HA -0.139 4.213 4.350 0.004 0.000 0.267 327 T C 1.714 176.468 174.700 0.091 0.000 1.039 327 T CA 1.203 63.377 62.100 0.123 0.000 1.142 327 T CB -0.253 68.700 68.868 0.141 0.000 0.866 327 T HN 0.088 nan 8.240 nan 0.000 0.444 328 L N 1.790 123.002 121.223 -0.017 0.000 2.012 328 L HA -0.013 4.330 4.340 0.004 0.000 0.210 328 L C 2.564 179.423 176.870 -0.019 0.000 1.073 328 L CA 2.168 56.991 54.840 -0.027 0.000 0.748 328 L CB -1.219 40.796 42.059 -0.073 0.000 0.891 328 L HN 0.216 nan 8.230 nan 0.000 0.431 329 A N -1.756 121.036 122.820 -0.048 0.000 1.933 329 A HA -0.256 4.067 4.320 0.004 0.000 0.218 329 A C 2.296 179.910 177.584 0.050 0.000 1.175 329 A CA 1.728 53.746 52.037 -0.033 0.000 0.628 329 A CB -1.123 17.830 19.000 -0.079 0.000 0.814 329 A HN 0.666 nan 8.150 nan 0.000 0.444 330 Y N -0.481 119.815 120.300 -0.006 0.000 2.220 330 Y HA -0.068 4.485 4.550 0.005 0.000 0.291 330 Y C 1.988 177.932 175.900 0.074 0.000 1.129 330 Y CA 1.499 59.654 58.100 0.093 0.000 1.161 330 Y CB -0.241 38.374 38.460 0.260 0.000 0.997 330 Y HN 0.229 nan 8.280 nan 0.000 0.522 331 L N 0.513 121.836 121.223 0.166 0.000 2.079 331 L HA -0.148 4.195 4.340 0.004 0.000 0.210 331 L C 2.266 179.118 176.870 -0.029 0.000 1.081 331 L CA 2.219 57.100 54.840 0.068 0.000 0.752 331 L CB -1.120 40.991 42.059 0.085 0.000 0.896 331 L HN 0.288 nan 8.230 nan 0.000 0.433 332 A N -1.834 120.964 122.820 -0.036 0.000 2.169 332 A HA -0.031 4.291 4.320 0.004 0.000 0.212 332 A C 2.027 179.562 177.584 -0.082 0.000 1.153 332 A CA 0.744 52.746 52.037 -0.058 0.000 0.756 332 A CB -0.371 18.595 19.000 -0.056 0.000 0.813 332 A HN 0.560 nan 8.150 nan 0.000 0.471 333 E N -0.620 119.509 120.200 -0.119 0.000 2.442 333 E HA 0.136 4.488 4.350 0.004 0.000 0.195 333 E C -0.140 176.350 176.600 -0.182 0.000 1.030 333 E CA -0.210 56.107 56.400 -0.137 0.000 0.869 333 E CB 0.039 29.663 29.700 -0.126 0.000 0.857 333 E HN 0.556 nan 8.360 nan 0.000 0.505 334 L N 0.000 121.087 121.223 -0.227 0.000 2.949 334 L HA 0.000 4.343 4.340 0.004 0.000 0.249 334 L CA 0.000 54.725 54.840 -0.192 0.000 0.813 334 L CB 0.000 41.930 42.059 -0.215 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502