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 1tmx_1_B DATA FIRST_RESID 4 DATA SEQUENCE PVSAEQQARE QDLVERVLRS FDATADPRLK QVMQALTRHL HAFLREVRLT DATA SEQUENCE EAEWETGIGF LTDAGHVTNE RRQEFILLSD VLGASMQTIA MNNEAHGDAT DATA SEQUENCE EATVFGPFFV EGSPRIESGG DIAGGAAGEP CWVEGTVTDT DGNPVPDARI DATA SEQUENCE EVWEADDDGF YDVQYDDDRT AARAHLLSGP DGGYAFWAIT PTPYPIPHDG DATA SEQUENCE PVGRMLAATG RSPMRASHLH FMVTAPGRRT LVTHIFVEGD ELLDRDSVFG DATA SEQUENCE VKDSLVKSFE RQPXXAPTPG GXEIDGPWSR VRFDIVLAPA 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.294 177.300 -0.010 0.000 1.155 4 P CA 0.000 63.094 63.100 -0.009 0.000 0.800 4 P CB 0.000 31.694 31.700 -0.011 0.000 0.726 5 V N 2.541 122.449 119.914 -0.011 0.000 2.461 5 V HA 0.435 4.556 4.120 0.001 0.000 0.275 5 V C 0.891 176.980 176.094 -0.009 0.000 1.047 5 V CA -0.433 61.861 62.300 -0.011 0.000 0.955 5 V CB 1.091 32.907 31.823 -0.011 0.000 0.988 5 V HN 0.403 nan 8.190 nan 0.000 0.471 6 S N 4.547 120.242 115.700 -0.009 0.000 2.576 6 S HA 0.311 4.782 4.470 0.001 0.000 0.272 6 S C 1.504 176.099 174.600 -0.008 0.000 1.352 6 S CA 0.086 58.281 58.200 -0.008 0.000 1.021 6 S CB 1.167 64.362 63.200 -0.008 0.000 0.887 6 S HN 1.172 nan 8.310 nan 0.000 0.542 7 A N 1.368 124.184 122.820 -0.007 0.000 1.884 7 A HA -0.150 4.171 4.320 0.001 0.000 0.219 7 A C 2.372 179.951 177.584 -0.007 0.000 1.197 7 A CA 2.254 54.287 52.037 -0.007 0.000 0.637 7 A CB -1.764 17.232 19.000 -0.006 0.000 0.827 7 A HN 1.140 nan 8.150 nan 0.000 0.450 8 E N -0.821 119.374 120.200 -0.008 0.000 2.077 8 E HA -0.271 4.080 4.350 0.001 0.000 0.193 8 E C 2.243 178.837 176.600 -0.009 0.000 0.989 8 E CA 1.860 58.255 56.400 -0.008 0.000 0.800 8 E CB -0.573 29.122 29.700 -0.008 0.000 0.746 8 E HN 0.751 nan 8.360 nan 0.000 0.452 9 Q N 0.318 120.112 119.800 -0.009 0.000 2.119 9 Q HA -0.099 4.242 4.340 0.001 0.000 0.201 9 Q C 2.275 178.270 176.000 -0.007 0.000 0.972 9 Q CA 2.448 58.245 55.803 -0.009 0.000 0.847 9 Q CB -0.487 28.245 28.738 -0.010 0.000 0.903 9 Q HN 0.649 nan 8.270 nan 0.000 0.433 10 Q N -0.879 118.917 119.800 -0.007 0.000 2.084 10 Q HA -0.140 4.200 4.340 0.001 0.000 0.202 10 Q C 1.852 177.848 176.000 -0.007 0.000 0.978 10 Q CA 1.639 57.438 55.803 -0.006 0.000 0.844 10 Q CB -0.342 28.392 28.738 -0.006 0.000 0.898 10 Q HN 0.471 nan 8.270 nan 0.000 0.426 11 A N 0.813 123.628 122.820 -0.008 0.000 1.902 11 A HA -0.225 4.096 4.320 0.001 0.000 0.217 11 A C 2.083 179.660 177.584 -0.012 0.000 1.181 11 A CA 1.607 53.638 52.037 -0.010 0.000 0.623 11 A CB -0.620 18.373 19.000 -0.010 0.000 0.818 11 A HN 0.414 nan 8.150 nan 0.000 0.443 12 R N -0.125 120.368 120.500 -0.011 0.000 2.091 12 R HA -0.167 4.174 4.340 0.001 0.000 0.238 12 R C 2.083 178.377 176.300 -0.009 0.000 1.136 12 R CA 1.959 58.052 56.100 -0.011 0.000 0.959 12 R CB -0.259 30.035 30.300 -0.010 0.000 0.856 12 R HN 0.714 nan 8.270 nan 0.000 0.437 13 E N -0.556 119.643 120.200 -0.003 0.000 2.072 13 E HA -0.245 4.105 4.350 0.001 0.000 0.191 13 E C 2.009 178.605 176.600 -0.005 0.000 0.985 13 E CA 1.171 57.577 56.400 0.010 0.000 0.801 13 E CB -0.036 29.676 29.700 0.020 0.000 0.750 13 E HN 0.241 nan 8.360 nan 0.000 0.452 14 Q N 1.320 121.113 119.800 -0.013 0.000 2.167 14 Q HA -0.190 4.151 4.340 0.001 0.000 0.202 14 Q C 1.474 177.447 176.000 -0.044 0.000 0.970 14 Q CA 1.859 57.645 55.803 -0.027 0.000 0.855 14 Q CB -0.075 28.651 28.738 -0.020 0.000 0.911 14 Q HN 0.233 nan 8.270 nan 0.000 0.438 15 D N -1.149 119.230 120.400 -0.035 0.000 2.144 15 D HA -0.165 4.476 4.640 0.001 0.000 0.200 15 D C 1.722 177.989 176.300 -0.054 0.000 0.978 15 D CA 0.970 54.947 54.000 -0.038 0.000 0.833 15 D CB -0.088 40.695 40.800 -0.027 0.000 0.961 15 D HN 0.333 nan 8.370 nan 0.000 0.470 16 L N 0.063 121.252 121.223 -0.057 0.000 2.017 16 L HA -0.092 4.249 4.340 0.001 0.000 0.208 16 L C 2.186 178.957 176.870 -0.165 0.000 1.073 16 L CA 1.391 56.186 54.840 -0.074 0.000 0.745 16 L CB -0.633 41.409 42.059 -0.029 0.000 0.894 16 L HN 0.035 nan 8.230 nan 0.000 0.432 17 V N 0.035 119.806 119.914 -0.238 0.000 2.282 17 V HA -0.327 3.794 4.120 0.001 0.000 0.249 17 V C 2.668 178.658 176.094 -0.174 0.000 1.057 17 V CA 2.005 64.092 62.300 -0.355 0.000 1.032 17 V CB -0.913 30.757 31.823 -0.255 0.000 0.645 17 V HN 0.598 nan 8.190 nan 0.000 0.447 18 E N 0.618 120.757 120.200 -0.102 0.000 2.085 18 E HA -0.247 4.103 4.350 0.001 0.000 0.194 18 E C 2.248 178.817 176.600 -0.052 0.000 0.994 18 E CA 1.716 58.081 56.400 -0.058 0.000 0.801 18 E CB -0.279 29.396 29.700 -0.042 0.000 0.743 18 E HN 0.525 nan 8.360 nan 0.000 0.453 19 R N -0.620 119.840 120.500 -0.066 0.000 2.092 19 R HA -0.049 4.292 4.340 0.001 0.000 0.231 19 R C 2.429 178.684 176.300 -0.076 0.000 1.119 19 R CA 1.300 57.363 56.100 -0.062 0.000 0.970 19 R CB -0.301 29.965 30.300 -0.058 0.000 0.864 19 R HN 0.102 nan 8.270 nan 0.000 0.440 20 V N 1.172 121.036 119.914 -0.083 0.000 2.358 20 V HA -0.211 3.910 4.120 0.001 0.000 0.246 20 V C 2.220 178.311 176.094 -0.004 0.000 1.047 20 V CA 1.572 63.827 62.300 -0.075 0.000 1.035 20 V CB -0.441 31.370 31.823 -0.021 0.000 0.658 20 V HN 0.275 nan 8.190 nan 0.000 0.452 21 L N -0.473 120.788 121.223 0.063 0.000 2.017 21 L HA -0.138 4.203 4.340 0.001 0.000 0.208 21 L C 2.873 179.825 176.870 0.136 0.000 1.073 21 L CA 1.426 56.371 54.840 0.175 0.000 0.745 21 L CB -0.613 41.493 42.059 0.078 0.000 0.894 21 L HN 0.228 nan 8.230 nan 0.000 0.432 22 R N 0.065 120.582 120.500 0.029 0.000 2.152 22 R HA -0.118 4.223 4.340 0.001 0.000 0.232 22 R C 2.439 178.714 176.300 -0.041 0.000 1.117 22 R CA 1.507 57.610 56.100 0.005 0.000 0.981 22 R CB -0.983 29.307 30.300 -0.016 0.000 0.870 22 R HN 0.522 nan 8.270 nan 0.000 0.451 23 S N 0.088 115.697 115.700 -0.151 0.000 2.469 23 S HA -0.086 4.384 4.470 0.001 0.000 0.238 23 S C 1.452 175.845 174.600 -0.346 0.000 0.998 23 S CA 0.766 58.792 58.200 -0.290 0.000 0.957 23 S CB -0.334 62.602 63.200 -0.441 0.000 0.764 23 S HN 0.223 nan 8.310 nan 0.000 0.514 24 F N 1.765 121.716 119.950 0.003 0.000 2.765 24 F HA 0.328 4.855 4.527 0.001 0.000 0.302 24 F C 1.482 177.284 175.800 0.003 0.000 1.111 24 F CA -0.577 57.426 58.000 0.006 0.000 1.359 24 F CB -0.191 38.814 39.000 0.009 0.000 1.097 24 F HN 0.119 nan 8.300 nan 0.000 0.577 25 D N 0.494 120.968 120.400 0.124 0.000 2.309 25 D HA -0.094 4.547 4.640 0.001 0.000 0.212 25 D C 2.037 178.375 176.300 0.064 0.000 0.968 25 D CA 0.945 54.995 54.000 0.083 0.000 0.882 25 D CB -0.023 40.803 40.800 0.044 0.000 0.918 25 D HN 0.267 nan 8.370 nan 0.000 0.503 26 A N 0.192 123.048 122.820 0.060 0.000 2.387 26 A HA 0.088 4.409 4.320 0.001 0.000 0.234 26 A C 1.072 178.690 177.584 0.058 0.000 1.253 26 A CA -0.060 52.004 52.037 0.045 0.000 0.894 26 A CB -0.220 18.796 19.000 0.025 0.000 0.963 26 A HN 0.149 nan 8.150 nan 0.000 0.508 27 T N -1.037 113.571 114.554 0.089 0.000 2.853 27 T HA 0.401 4.752 4.350 0.001 0.000 0.298 27 T C 1.271 176.001 174.700 0.050 0.000 0.978 27 T CA 0.236 62.386 62.100 0.083 0.000 1.152 27 T CB 1.055 69.994 68.868 0.118 0.000 0.914 27 T HN 0.483 nan 8.240 nan 0.000 0.539 28 A N 3.944 126.787 122.820 0.039 0.000 1.855 28 A HA 0.052 4.373 4.320 0.001 0.000 0.215 28 A C 1.275 178.871 177.584 0.020 0.000 1.191 28 A CA 1.083 53.136 52.037 0.026 0.000 0.613 28 A CB -0.727 18.286 19.000 0.022 0.000 0.829 28 A HN 0.901 nan 8.150 nan 0.000 0.442 29 D N -0.382 120.028 120.400 0.018 0.000 2.358 29 D HA 0.232 4.873 4.640 0.001 0.000 0.258 29 D C -1.787 174.517 176.300 0.007 0.000 1.223 29 D CA -2.095 51.911 54.000 0.010 0.000 0.886 29 D CB 1.083 41.886 40.800 0.006 0.000 1.120 29 D HN 0.024 nan 8.370 nan 0.000 0.482 30 P HA -0.107 nan 4.420 nan 0.000 0.218 30 P C 1.217 178.512 177.300 -0.007 0.000 1.149 30 P CA 0.754 63.856 63.100 0.003 0.000 0.817 30 P CB 0.289 31.991 31.700 0.004 0.000 0.785 31 R N 0.088 120.582 120.500 -0.010 0.000 2.062 31 R HA -0.050 4.291 4.340 0.001 0.000 0.229 31 R C 2.072 178.352 176.300 -0.033 0.000 1.128 31 R CA 1.096 57.185 56.100 -0.018 0.000 0.960 31 R CB -1.720 28.572 30.300 -0.014 0.000 0.855 31 R HN 0.046 nan 8.270 nan 0.000 0.432 32 L N 1.200 122.405 121.223 -0.031 0.000 2.012 32 L HA -0.131 4.210 4.340 0.001 0.000 0.210 32 L C 2.194 179.011 176.870 -0.088 0.000 1.073 32 L CA 2.148 56.958 54.840 -0.051 0.000 0.748 32 L CB -0.656 41.387 42.059 -0.027 0.000 0.891 32 L HN 0.292 nan 8.230 nan 0.000 0.431 33 K N -1.051 119.318 120.400 -0.053 0.000 2.057 33 K HA -0.263 4.057 4.320 0.001 0.000 0.207 33 K C 2.249 178.791 176.600 -0.097 0.000 1.049 33 K CA 1.831 58.081 56.287 -0.061 0.000 0.931 33 K CB -0.248 32.258 32.500 0.010 0.000 0.714 33 K HN 0.581 nan 8.250 nan 0.000 0.440 34 Q N 0.343 120.106 119.800 -0.060 0.000 2.050 34 Q HA -0.147 4.194 4.340 0.001 0.000 0.202 34 Q C 1.956 177.910 176.000 -0.076 0.000 0.980 34 Q CA 1.744 57.517 55.803 -0.050 0.000 0.840 34 Q CB 0.070 28.792 28.738 -0.026 0.000 0.898 34 Q HN 0.219 nan 8.270 nan 0.000 0.424 35 V N 0.931 120.791 119.914 -0.090 0.000 2.295 35 V HA -0.284 3.837 4.120 0.001 0.000 0.246 35 V C 2.493 178.488 176.094 -0.165 0.000 1.049 35 V CA 1.546 63.789 62.300 -0.095 0.000 1.024 35 V CB -0.468 31.306 31.823 -0.081 0.000 0.648 35 V HN 0.451 nan 8.190 nan 0.000 0.447 36 M N -0.567 118.851 119.600 -0.303 0.000 2.117 36 M HA -0.188 4.293 4.480 0.001 0.000 0.262 36 M C 2.218 178.198 176.300 -0.533 0.000 1.065 36 M CA 1.620 56.560 55.300 -0.600 0.000 1.114 36 M CB -1.331 30.544 32.600 -1.209 0.000 1.361 36 M HN 0.425 nan 8.290 nan 0.000 0.408 37 Q N -0.489 119.102 119.800 -0.349 0.000 2.124 37 Q HA -0.071 4.270 4.340 0.001 0.000 0.202 37 Q C 2.200 178.177 176.000 -0.038 0.000 0.977 37 Q CA 1.671 57.404 55.803 -0.117 0.000 0.850 37 Q CB -0.276 28.442 28.738 -0.033 0.000 0.901 37 Q HN 0.577 nan 8.270 nan 0.000 0.429 38 A N 0.913 123.718 122.820 -0.025 0.000 1.898 38 A HA -0.153 4.168 4.320 0.001 0.000 0.216 38 A C 2.051 179.719 177.584 0.140 0.000 1.181 38 A CA 1.052 53.135 52.037 0.076 0.000 0.620 38 A CB -0.574 18.484 19.000 0.097 0.000 0.819 38 A HN 0.355 nan 8.150 nan 0.000 0.442 39 L N -0.045 121.207 121.223 0.049 0.000 2.046 39 L HA -0.121 4.220 4.340 0.001 0.000 0.208 39 L C 2.330 179.271 176.870 0.119 0.000 1.077 39 L CA 2.920 57.800 54.840 0.066 0.000 0.747 39 L CB -1.247 40.804 42.059 -0.012 0.000 0.896 39 L HN 0.345 nan 8.230 nan 0.000 0.432 40 T N -0.174 114.443 114.554 0.106 0.000 2.684 40 T HA -0.192 4.159 4.350 0.001 0.000 0.267 40 T C 1.998 176.830 174.700 0.220 0.000 1.036 40 T CA 1.842 64.074 62.100 0.220 0.000 1.148 40 T CB -0.228 68.782 68.868 0.237 0.000 0.863 40 T HN 0.382 nan 8.240 nan 0.000 0.436 41 R N -0.001 120.549 120.500 0.083 0.000 2.073 41 R HA -0.070 4.271 4.340 0.001 0.000 0.234 41 R C 2.502 178.784 176.300 -0.030 0.000 1.134 41 R CA 1.294 57.381 56.100 -0.021 0.000 0.952 41 R CB -0.361 29.839 30.300 -0.166 0.000 0.850 41 R HN 0.522 nan 8.270 nan 0.000 0.433 42 H N 0.198 119.331 119.070 0.104 0.000 2.428 42 H HA -0.072 4.485 4.556 0.001 0.000 0.296 42 H C 2.101 177.513 175.328 0.139 0.000 1.062 42 H CA 1.058 57.165 56.048 0.098 0.000 1.350 42 H CB -0.044 29.748 29.762 0.049 0.000 1.403 42 H HN 0.089 nan 8.280 nan 0.000 0.533 43 L N 0.631 121.999 121.223 0.242 0.000 2.017 43 L HA -0.158 4.183 4.340 0.001 0.000 0.208 43 L C 2.102 179.080 176.870 0.179 0.000 1.073 43 L CA 1.804 56.762 54.840 0.197 0.000 0.745 43 L CB -0.611 41.526 42.059 0.130 0.000 0.894 43 L HN 0.108 nan 8.230 nan 0.000 0.432 44 H N -0.680 118.483 119.070 0.154 0.000 2.389 44 H HA 0.058 4.615 4.556 0.001 0.000 0.299 44 H C 2.190 177.572 175.328 0.090 0.000 1.081 44 H CA 1.369 57.484 56.048 0.113 0.000 1.345 44 H CB -0.287 29.517 29.762 0.070 0.000 1.393 44 H HN 0.513 nan 8.280 nan 0.000 0.520 45 A N 0.557 123.494 122.820 0.195 0.000 1.908 45 A HA -0.211 4.109 4.320 0.001 0.000 0.218 45 A C 2.166 179.833 177.584 0.139 0.000 1.181 45 A CA 1.612 53.726 52.037 0.128 0.000 0.627 45 A CB -1.029 18.026 19.000 0.092 0.000 0.818 45 A HN 0.490 nan 8.150 nan 0.000 0.445 46 F N 0.792 120.780 119.950 0.063 0.000 2.069 46 F HA -0.191 4.338 4.527 0.002 0.000 0.298 46 F C 1.894 177.711 175.800 0.029 0.000 1.113 46 F CA 1.987 60.013 58.000 0.043 0.000 1.214 46 F CB -0.504 38.520 39.000 0.040 0.000 0.978 46 F HN 0.147 nan 8.300 nan 0.000 0.474 47 L N 0.112 121.228 121.223 -0.179 0.000 2.042 47 L HA -0.228 4.113 4.340 0.001 0.000 0.210 47 L C 2.681 179.417 176.870 -0.224 0.000 1.076 47 L CA 1.747 56.410 54.840 -0.295 0.000 0.749 47 L CB -0.671 41.337 42.059 -0.085 0.000 0.893 47 L HN 0.122 nan 8.230 nan 0.000 0.432 48 R N -0.577 119.865 120.500 -0.095 0.000 2.153 48 R HA -0.121 4.219 4.340 0.001 0.000 0.218 48 R C 2.169 178.424 176.300 -0.076 0.000 1.072 48 R CA 0.760 56.829 56.100 -0.053 0.000 0.990 48 R CB -0.099 30.208 30.300 0.011 0.000 0.889 48 R HN 0.416 nan 8.270 nan 0.000 0.452 49 E N 0.951 121.093 120.200 -0.097 0.000 2.047 49 E HA -0.143 4.207 4.350 0.001 0.000 0.191 49 E C 1.765 178.289 176.600 -0.127 0.000 0.987 49 E CA 1.647 57.997 56.400 -0.083 0.000 0.799 49 E CB 0.236 29.914 29.700 -0.037 0.000 0.752 49 E HN 0.247 nan 8.360 nan 0.000 0.449 50 V N -1.448 118.317 119.914 -0.248 0.000 3.406 50 V HA 0.128 4.249 4.120 0.001 0.000 0.263 50 V C 0.153 176.147 176.094 -0.167 0.000 1.172 50 V CA 0.098 62.264 62.300 -0.223 0.000 1.140 50 V CB -0.253 31.361 31.823 -0.347 0.000 0.784 50 V HN 0.207 nan 8.190 nan 0.000 0.467 51 R N -0.696 119.707 120.500 -0.162 0.000 3.205 51 R HA -0.173 4.168 4.340 0.001 0.000 0.249 51 R C -0.207 176.032 176.300 -0.101 0.000 0.937 51 R CA 0.644 56.680 56.100 -0.106 0.000 0.641 51 R CB -2.676 27.584 30.300 -0.066 0.000 1.114 51 R HN 0.608 nan 8.270 nan 0.000 0.451 52 L N 1.288 122.426 121.223 -0.142 0.000 2.578 52 L HA -0.020 4.321 4.340 0.001 0.000 0.279 52 L C 1.256 178.123 176.870 -0.005 0.000 1.227 52 L CA 1.158 55.953 54.840 -0.075 0.000 0.900 52 L CB 0.612 42.641 42.059 -0.050 0.000 1.144 52 L HN 0.523 nan 8.230 nan 0.000 0.496 53 T N 0.315 114.886 114.554 0.028 0.000 2.816 53 T HA 0.248 4.599 4.350 0.001 0.000 0.282 53 T C 0.945 175.700 174.700 0.091 0.000 0.993 53 T CA -0.295 61.828 62.100 0.039 0.000 0.994 53 T CB 0.716 69.606 68.868 0.037 0.000 1.025 53 T HN 0.722 nan 8.240 nan 0.000 0.529 54 E N 0.563 120.800 120.200 0.062 0.000 2.110 54 E HA -0.075 4.275 4.350 0.001 0.000 0.193 54 E C 2.471 179.195 176.600 0.207 0.000 0.988 54 E CA 1.137 57.595 56.400 0.098 0.000 0.804 54 E CB -0.451 29.258 29.700 0.015 0.000 0.745 54 E HN 0.783 nan 8.360 nan 0.000 0.458 55 A N 1.545 124.448 122.820 0.139 0.000 1.892 55 A HA -0.298 4.022 4.320 0.001 0.000 0.218 55 A C 1.956 179.630 177.584 0.150 0.000 1.188 55 A CA 1.853 53.971 52.037 0.135 0.000 0.631 55 A CB -0.538 18.512 19.000 0.084 0.000 0.822 55 A HN 0.200 nan 8.150 nan 0.000 0.447 56 E N -1.799 118.485 120.200 0.140 0.000 2.077 56 E HA -0.245 4.105 4.350 0.001 0.000 0.193 56 E C 1.775 178.483 176.600 0.180 0.000 0.989 56 E CA 1.313 57.791 56.400 0.130 0.000 0.800 56 E CB -0.286 29.478 29.700 0.107 0.000 0.746 56 E HN 0.866 nan 8.360 nan 0.000 0.452 57 W N 2.316 123.643 121.300 0.046 0.000 2.335 57 W HA -0.204 4.456 4.660 -0.000 0.000 0.311 57 W C 1.784 178.341 176.519 0.063 0.000 1.213 57 W CA 1.709 59.089 57.345 0.058 0.000 1.274 57 W CB 0.063 29.549 29.460 0.043 0.000 1.148 57 W HN -0.009 nan 8.180 nan 0.000 0.498 58 E N -0.703 119.661 120.200 0.274 0.000 2.077 58 E HA -0.223 4.128 4.350 0.001 0.000 0.193 58 E C 2.043 178.623 176.600 -0.034 0.000 0.989 58 E CA 2.049 58.495 56.400 0.076 0.000 0.800 58 E CB -0.577 29.249 29.700 0.210 0.000 0.746 58 E HN 0.245 nan 8.360 nan 0.000 0.452 59 T N 0.184 114.755 114.554 0.029 0.000 2.746 59 T HA -0.126 4.224 4.350 0.001 0.000 0.267 59 T C 1.867 176.577 174.700 0.016 0.000 1.039 59 T CA 1.246 63.367 62.100 0.034 0.000 1.142 59 T CB -0.468 68.428 68.868 0.047 0.000 0.866 59 T HN 0.372 nan 8.240 nan 0.000 0.444 60 G N 1.504 110.273 108.800 -0.051 0.000 2.402 60 G HA2 -0.109 3.852 3.960 0.001 0.000 0.216 60 G HA3 -0.109 3.852 3.960 0.001 0.000 0.216 60 G C 1.475 176.323 174.900 -0.087 0.000 1.162 60 G CA 0.260 45.322 45.100 -0.064 0.000 0.777 60 G HN 0.363 nan 8.290 nan 0.000 0.539 61 I N 1.899 122.288 120.570 -0.301 0.000 2.179 61 I HA -0.096 4.075 4.170 0.001 0.000 0.242 61 I C 3.081 179.124 176.117 -0.123 0.000 1.088 61 I CA 1.464 62.573 61.300 -0.319 0.000 1.357 61 I CB -1.541 36.072 38.000 -0.644 0.000 1.051 61 I HN 0.238 nan 8.210 nan 0.000 0.409 62 G N 0.306 109.061 108.800 -0.075 0.000 2.469 62 G HA2 -0.325 3.635 3.960 0.001 0.000 0.220 62 G HA3 -0.325 3.635 3.960 0.001 0.000 0.220 62 G C 1.750 176.663 174.900 0.021 0.000 1.136 62 G CA 0.566 45.662 45.100 -0.007 0.000 0.759 62 G HN 0.289 nan 8.290 nan 0.000 0.562 63 F N 0.572 120.481 119.950 -0.068 0.000 2.095 63 F HA -0.057 4.471 4.527 0.002 0.000 0.298 63 F C 2.413 178.177 175.800 -0.059 0.000 1.104 63 F CA 0.997 58.963 58.000 -0.056 0.000 1.232 63 F CB -0.122 38.851 39.000 -0.045 0.000 0.987 63 F HN 0.017 nan 8.300 nan 0.000 0.475 64 L N 0.013 121.307 121.223 0.118 0.000 2.083 64 L HA -0.198 4.143 4.340 0.001 0.000 0.209 64 L C 2.476 179.333 176.870 -0.022 0.000 1.083 64 L CA 2.048 56.961 54.840 0.121 0.000 0.752 64 L CB -1.853 40.298 42.059 0.152 0.000 0.899 64 L HN 0.161 nan 8.230 nan 0.000 0.433 65 T N -0.888 113.607 114.554 -0.099 0.000 2.777 65 T HA -0.145 4.205 4.350 0.001 0.000 0.266 65 T C 1.472 175.979 174.700 -0.322 0.000 1.040 65 T CA 1.385 63.358 62.100 -0.212 0.000 1.141 65 T CB -0.153 68.640 68.868 -0.124 0.000 0.868 65 T HN 0.271 nan 8.240 nan 0.000 0.444 66 D N 1.280 121.539 120.400 -0.236 0.000 2.144 66 D HA 0.027 4.667 4.640 0.001 0.000 0.200 66 D C 2.309 178.411 176.300 -0.330 0.000 0.978 66 D CA 1.098 54.967 54.000 -0.220 0.000 0.833 66 D CB -0.425 40.233 40.800 -0.237 0.000 0.961 66 D HN 0.395 nan 8.370 nan 0.000 0.470 67 A N 0.635 123.147 122.820 -0.513 0.000 1.898 67 A HA 0.003 4.323 4.320 0.001 0.000 0.216 67 A C 2.358 179.526 177.584 -0.693 0.000 1.181 67 A CA 1.858 53.468 52.037 -0.711 0.000 0.620 67 A CB -1.007 17.380 19.000 -1.022 0.000 0.819 67 A HN 0.296 nan 8.150 nan 0.000 0.442 68 G N -1.748 106.776 108.800 -0.459 0.000 2.498 68 G HA2 -0.165 3.796 3.960 0.001 0.000 0.219 68 G HA3 -0.165 3.796 3.960 0.001 0.000 0.219 68 G C 1.140 175.968 174.900 -0.119 0.000 1.119 68 G CA 1.077 46.096 45.100 -0.136 0.000 0.766 68 G HN 0.807 nan 8.290 nan 0.000 0.552 69 H N -1.563 117.446 119.070 -0.101 0.000 2.549 69 H HA 0.287 4.843 4.556 0.001 0.000 0.279 69 H C 1.980 177.252 175.328 -0.094 0.000 1.018 69 H CA -0.602 55.403 56.048 -0.072 0.000 1.175 69 H CB 0.999 30.725 29.762 -0.061 0.000 1.485 69 H HN 0.202 nan 8.280 nan 0.000 0.543 70 V N 0.532 120.417 119.914 -0.048 0.000 2.346 70 V HA 0.001 4.122 4.120 0.001 0.000 0.244 70 V C 1.119 177.182 176.094 -0.050 0.000 1.037 70 V CA 1.702 63.954 62.300 -0.080 0.000 1.029 70 V CB -0.577 31.149 31.823 -0.161 0.000 0.663 70 V HN 0.830 nan 8.190 nan 0.000 0.454 71 T N -0.057 114.469 114.554 -0.046 0.000 0.732 71 T HA -0.045 4.306 4.350 0.001 0.000 0.754 71 T C -0.067 174.627 174.700 -0.011 0.000 0.989 71 T CA 0.475 62.572 62.100 -0.005 0.000 3.981 71 T CB -2.242 nan 68.868 nan 0.000 2.250 71 T HN 1.038 nan 8.240 nan 0.000 0.392 72 N N 0.809 119.507 118.700 -0.003 0.000 2.371 72 N HA 0.890 5.631 4.740 0.001 0.000 0.243 72 N C 0.859 176.357 175.510 -0.019 0.000 1.287 72 N CA 1.373 54.414 53.050 -0.014 0.000 0.911 72 N CB 0.203 nan 38.487 nan 0.000 1.142 72 N HN 2.583 nan 8.380 nan 0.000 0.451 73 E N -0.933 119.249 120.200 -0.030 0.000 2.600 73 E HA 0.262 4.613 4.350 0.001 0.000 0.217 73 E C 0.507 177.085 176.600 -0.035 0.000 1.198 73 E CA 0.951 57.332 56.400 -0.031 0.000 0.649 73 E CB -2.149 nan 29.700 nan 0.000 0.795 73 E HN 1.438 nan 8.360 nan 0.000 0.444 74 R N -2.140 118.327 120.500 -0.055 0.000 2.808 74 R HA -0.197 4.143 4.340 0.001 0.000 0.239 74 R C 1.368 177.617 176.300 -0.085 0.000 0.762 74 R CA 3.067 59.120 56.100 -0.078 0.000 1.729 74 R CB -1.746 28.540 30.300 -0.024 0.000 1.223 74 R HN 1.836 nan 8.270 nan 0.000 0.569 75 R N 2.068 122.537 120.500 -0.052 0.000 2.325 75 R HA 0.329 4.670 4.340 0.001 0.000 0.323 75 R C -0.282 175.985 176.300 -0.055 0.000 1.177 75 R CA 0.193 56.262 56.100 -0.052 0.000 1.018 75 R CB 0.633 30.907 30.300 -0.043 0.000 1.070 75 R HN 0.179 nan 8.270 nan 0.000 0.495 76 Q N 1.631 121.397 119.800 -0.057 0.000 2.508 76 Q HA 0.133 4.474 4.340 0.001 0.000 0.247 76 Q C -0.124 175.843 176.000 -0.055 0.000 1.047 76 Q CA -0.371 55.410 55.803 -0.037 0.000 0.783 76 Q CB 1.775 30.507 28.738 -0.010 0.000 1.172 76 Q HN 0.821 nan 8.270 nan 0.000 0.515 77 E N 1.942 122.057 120.200 -0.141 0.000 2.150 77 E HA -0.080 4.271 4.350 0.001 0.000 0.193 77 E C 0.617 177.071 176.600 -0.245 0.000 0.985 77 E CA 1.217 57.476 56.400 -0.236 0.000 0.814 77 E CB 0.132 29.600 29.700 -0.387 0.000 0.752 77 E HN 0.476 nan 8.360 nan 0.000 0.466 78 F N 0.006 119.942 119.950 -0.024 0.000 2.259 78 F HA 0.004 4.531 4.527 0.001 0.000 0.298 78 F C 1.978 177.784 175.800 0.010 0.000 1.088 78 F CA 0.704 58.700 58.000 -0.007 0.000 1.358 78 F CB -0.283 38.706 39.000 -0.017 0.000 1.040 78 F HN 0.062 nan 8.300 nan 0.000 0.505 79 I N -0.720 119.948 120.570 0.164 0.000 2.252 79 I HA -0.269 3.902 4.170 0.001 0.000 0.245 79 I C 2.372 178.544 176.117 0.091 0.000 1.102 79 I CA 0.939 62.304 61.300 0.109 0.000 1.385 79 I CB -0.475 37.567 38.000 0.070 0.000 1.064 79 I HN 0.112 nan 8.210 nan 0.000 0.414 80 L N 0.606 121.863 121.223 0.057 0.000 2.131 80 L HA -0.182 4.159 4.340 0.001 0.000 0.210 80 L C 2.214 179.136 176.870 0.087 0.000 1.092 80 L CA 1.571 56.446 54.840 0.059 0.000 0.759 80 L CB -0.525 41.548 42.059 0.024 0.000 0.903 80 L HN 0.168 nan 8.230 nan 0.000 0.435 81 L N -1.394 119.886 121.223 0.095 0.000 2.056 81 L HA -0.144 4.196 4.340 0.001 0.000 0.207 81 L C 2.667 179.621 176.870 0.140 0.000 1.078 81 L CA 2.056 56.983 54.840 0.144 0.000 0.749 81 L CB -0.918 41.261 42.059 0.199 0.000 0.901 81 L HN 0.377 nan 8.230 nan 0.000 0.433 82 S N -0.796 114.985 115.700 0.135 0.000 2.383 82 S HA -0.212 4.259 4.470 0.001 0.000 0.229 82 S C 1.706 176.374 174.600 0.113 0.000 1.030 82 S CA 1.636 59.899 58.200 0.106 0.000 1.002 82 S CB -0.505 62.752 63.200 0.094 0.000 0.829 82 S HN 0.610 nan 8.310 nan 0.000 0.467 83 D N 0.957 121.432 120.400 0.125 0.000 2.084 83 D HA -0.083 4.558 4.640 0.001 0.000 0.196 83 D C 2.112 178.537 176.300 0.208 0.000 0.985 83 D CA 1.824 55.913 54.000 0.148 0.000 0.826 83 D CB -0.749 40.124 40.800 0.122 0.000 0.978 83 D HN 0.524 nan 8.370 nan 0.000 0.456 84 V N -0.952 119.067 119.914 0.176 0.000 3.141 84 V HA 0.009 4.130 4.120 0.001 0.000 0.265 84 V C 1.982 178.279 176.094 0.337 0.000 1.126 84 V CA 0.835 63.264 62.300 0.215 0.000 1.141 84 V CB -0.771 31.126 31.823 0.123 0.000 0.743 84 V HN 0.093 nan 8.190 nan 0.000 0.492 85 L N 1.008 122.355 121.223 0.206 0.000 2.592 85 L HA 0.466 4.807 4.340 0.001 0.000 0.227 85 L C 2.006 178.866 176.870 -0.017 0.000 1.127 85 L CA 0.716 55.612 54.840 0.093 0.000 0.884 85 L CB -0.271 41.806 42.059 0.029 0.000 1.065 85 L HN 0.581 nan 8.230 nan 0.000 0.457 86 G N -0.071 108.769 108.800 0.066 0.000 2.184 86 G HA2 -0.388 3.573 3.960 0.001 0.000 0.264 86 G HA3 -0.388 3.573 3.960 0.001 0.000 0.264 86 G C 1.132 175.999 174.900 -0.054 0.000 0.975 86 G CA 0.611 45.656 45.100 -0.092 0.000 0.642 86 G HN 0.426 nan 8.290 nan 0.000 0.536 87 A N 0.330 123.140 122.820 -0.017 0.000 1.933 87 A HA 0.236 4.557 4.320 0.001 0.000 0.218 87 A C 2.606 180.197 177.584 0.012 0.000 1.175 87 A CA 2.579 54.605 52.037 -0.018 0.000 0.628 87 A CB -0.592 18.401 19.000 -0.012 0.000 0.814 87 A HN 1.014 nan 8.150 nan 0.000 0.444 88 S N -0.272 115.457 115.700 0.050 0.000 2.356 88 S HA -0.125 4.346 4.470 0.001 0.000 0.223 88 S C 1.982 176.617 174.600 0.058 0.000 1.032 88 S CA 1.620 59.859 58.200 0.066 0.000 1.005 88 S CB -0.310 62.949 63.200 0.097 0.000 0.867 88 S HN 0.471 nan 8.310 nan 0.000 0.449 89 M N 1.019 120.656 119.600 0.062 0.000 2.229 89 M HA 0.007 4.488 4.480 0.001 0.000 0.264 89 M C 2.271 178.579 176.300 0.012 0.000 1.063 89 M CA 1.151 56.480 55.300 0.048 0.000 1.114 89 M CB -1.173 31.469 32.600 0.069 0.000 1.387 89 M HN 0.256 nan 8.290 nan 0.000 0.420 90 Q N 0.185 119.976 119.800 -0.016 0.000 2.084 90 Q HA -0.092 4.249 4.340 0.001 0.000 0.202 90 Q C 1.789 177.780 176.000 -0.015 0.000 0.978 90 Q CA 2.161 57.945 55.803 -0.033 0.000 0.844 90 Q CB -0.366 28.335 28.738 -0.062 0.000 0.898 90 Q HN 0.429 nan 8.270 nan 0.000 0.426 91 T N 0.867 115.419 114.554 -0.003 0.000 2.746 91 T HA -0.093 4.258 4.350 0.001 0.000 0.267 91 T C 1.537 176.246 174.700 0.015 0.000 1.039 91 T CA 1.120 63.223 62.100 0.005 0.000 1.142 91 T CB -0.125 68.751 68.868 0.014 0.000 0.866 91 T HN 0.177 nan 8.240 nan 0.000 0.444 92 I N 1.810 122.396 120.570 0.025 0.000 2.142 92 I HA -0.120 4.051 4.170 0.001 0.000 0.240 92 I C 2.936 179.064 176.117 0.019 0.000 1.078 92 I CA 1.182 62.499 61.300 0.029 0.000 1.343 92 I CB -1.705 36.319 38.000 0.040 0.000 1.046 92 I HN 0.182 nan 8.210 nan 0.000 0.405 93 A N 0.609 123.436 122.820 0.013 0.000 1.883 93 A HA -0.231 4.090 4.320 0.001 0.000 0.217 93 A C 2.357 179.945 177.584 0.008 0.000 1.186 93 A CA 1.941 53.984 52.037 0.010 0.000 0.624 93 A CB -0.651 18.349 19.000 0.000 0.000 0.822 93 A HN 0.414 nan 8.150 nan 0.000 0.444 94 M N -0.453 119.148 119.600 0.002 0.000 2.374 94 M HA -0.060 4.420 4.480 0.001 0.000 0.264 94 M C 0.769 177.073 176.300 0.006 0.000 1.067 94 M CA 0.859 56.159 55.300 0.000 0.000 1.103 94 M CB -0.253 32.343 32.600 -0.007 0.000 1.402 94 M HN 0.362 nan 8.290 nan 0.000 0.444 95 N N 0.576 119.281 118.700 0.009 0.000 2.230 95 N HA 0.087 4.827 4.740 0.001 0.000 0.202 95 N C -0.560 174.956 175.510 0.010 0.000 1.119 95 N CA 0.302 53.358 53.050 0.010 0.000 0.851 95 N CB 0.326 38.820 38.487 0.012 0.000 0.990 95 N HN 0.336 nan 8.380 nan 0.000 0.497 96 N N 0.940 119.648 118.700 0.014 0.000 2.703 96 N HA 0.029 4.770 4.740 0.001 0.000 0.283 96 N C -0.895 174.630 175.510 0.026 0.000 1.851 96 N CA -0.311 52.748 53.050 0.015 0.000 0.826 96 N CB 0.946 39.442 38.487 0.015 0.000 1.239 96 N HN 0.247 nan 8.380 nan 0.000 0.495 97 E N 0.034 120.252 120.200 0.030 0.000 2.392 97 E HA 0.434 4.785 4.350 0.001 0.000 0.259 97 E C -0.065 176.575 176.600 0.068 0.000 1.108 97 E CA -0.916 55.509 56.400 0.042 0.000 0.916 97 E CB 0.799 30.524 29.700 0.041 0.000 0.989 97 E HN 0.187 nan 8.360 nan 0.000 0.432 98 A N 1.896 124.752 122.820 0.059 0.000 2.565 98 A HA 0.014 4.335 4.320 0.001 0.000 0.237 98 A C -0.564 177.085 177.584 0.108 0.000 1.053 98 A CA 0.384 52.460 52.037 0.064 0.000 0.755 98 A CB -0.300 18.718 19.000 0.031 0.000 0.980 98 A HN 0.729 nan 8.150 nan 0.000 0.506 99 H N 0.963 120.035 119.070 0.004 0.000 3.162 99 H HA 0.472 5.028 4.556 0.001 0.000 0.309 99 H C 0.792 176.121 175.328 0.002 0.000 1.156 99 H CA 0.936 56.985 56.048 0.002 0.000 1.586 99 H CB 0.283 30.046 29.762 0.002 0.000 1.740 99 H HN 1.526 nan 8.280 nan 0.000 0.525 100 G N 3.785 112.495 108.800 -0.150 0.000 2.652 100 G HA2 -0.397 3.564 3.960 0.001 0.000 0.318 100 G HA3 -0.397 3.564 3.960 0.001 0.000 0.318 100 G C 0.631 175.530 174.900 -0.002 0.000 1.295 100 G CA 0.777 45.834 45.100 -0.071 0.000 0.999 100 G HN 0.777 nan 8.290 nan 0.000 0.548 101 D N 1.199 121.608 120.400 0.014 0.000 2.460 101 D HA 0.536 5.177 4.640 0.001 0.000 0.229 101 D C 1.055 177.377 176.300 0.037 0.000 1.170 101 D CA 0.693 54.707 54.000 0.023 0.000 0.827 101 D CB -0.518 40.290 40.800 0.014 0.000 0.973 101 D HN 1.067 nan 8.370 nan 0.000 0.496 102 A N 0.665 123.522 122.820 0.060 0.000 2.580 102 A HA 0.214 4.535 4.320 0.001 0.000 0.244 102 A C 0.786 178.401 177.584 0.052 0.000 1.045 102 A CA 0.081 52.154 52.037 0.059 0.000 0.761 102 A CB -0.321 18.735 19.000 0.093 0.000 0.962 102 A HN 0.262 nan 8.150 nan 0.000 0.512 103 T N 3.433 118.011 114.554 0.041 0.000 2.933 103 T HA 0.068 4.419 4.350 0.001 0.000 0.306 103 T C 0.410 175.157 174.700 0.079 0.000 1.045 103 T CA 0.544 62.688 62.100 0.074 0.000 1.143 103 T CB 0.040 68.951 68.868 0.072 0.000 1.003 103 T HN 0.682 nan 8.240 nan 0.000 0.540 104 E N 0.998 121.254 120.200 0.094 0.000 2.354 104 E HA 0.444 4.795 4.350 0.001 0.000 0.269 104 E C 0.085 176.736 176.600 0.085 0.000 1.036 104 E CA -0.606 55.841 56.400 0.079 0.000 0.876 104 E CB 0.864 30.609 29.700 0.075 0.000 1.009 104 E HN 0.707 nan 8.360 nan 0.000 0.416 105 A N 2.354 125.211 122.820 0.062 0.000 2.264 105 A HA 0.599 4.920 4.320 0.001 0.000 0.304 105 A C 0.184 177.806 177.584 0.064 0.000 1.100 105 A CA -0.305 51.764 52.037 0.053 0.000 0.839 105 A CB 0.997 20.008 19.000 0.019 0.000 1.121 105 A HN 0.673 nan 8.150 nan 0.000 0.496 106 T N -2.588 112.011 114.554 0.073 0.000 2.696 106 T HA 0.634 4.985 4.350 0.001 0.000 0.291 106 T C 0.137 174.891 174.700 0.090 0.000 1.095 106 T CA -0.056 62.103 62.100 0.098 0.000 1.026 106 T CB 0.170 69.145 68.868 0.178 0.000 1.390 106 T HN 1.792 nan 8.240 nan 0.000 0.513 107 V N -0.573 119.430 119.914 0.148 0.000 3.237 107 V HA 0.350 4.471 4.120 0.001 0.000 0.305 107 V C 1.059 177.314 176.094 0.269 0.000 1.096 107 V CA -0.189 62.230 62.300 0.198 0.000 1.130 107 V CB -0.513 31.447 31.823 0.227 0.000 1.048 107 V HN 0.800 nan 8.190 nan 0.000 0.484 108 F N 2.103 122.200 119.950 0.244 0.000 2.206 108 F HA 0.377 4.905 4.527 0.001 0.000 0.298 108 F C 1.888 177.886 175.800 0.331 0.000 1.090 108 F CA 1.678 59.861 58.000 0.305 0.000 1.323 108 F CB -0.672 38.420 39.000 0.153 0.000 1.028 108 F HN 1.240 nan 8.300 nan 0.000 0.492 109 G N 0.200 109.265 108.800 0.442 0.000 2.796 109 G HA2 -0.225 3.736 3.960 0.001 0.000 0.226 109 G HA3 -0.225 3.736 3.960 0.001 0.000 0.226 109 G C -2.155 172.795 174.900 0.083 0.000 1.381 109 G CA -0.312 44.956 45.100 0.280 0.000 0.867 109 G HN 0.121 nan 8.290 nan 0.000 0.552 110 P HA 0.328 nan 4.420 nan 0.000 0.261 110 P C 0.637 177.573 177.300 -0.606 0.000 1.268 110 P CA 0.462 63.269 63.100 -0.490 0.000 0.833 110 P CB 0.120 31.385 31.700 -0.725 0.000 1.231 111 F N -1.222 118.668 119.950 -0.101 0.000 2.708 111 F HA 0.317 4.844 4.527 0.001 0.000 0.300 111 F C 0.587 176.129 175.800 -0.430 0.000 1.118 111 F CA -1.273 56.568 58.000 -0.266 0.000 1.307 111 F CB -0.506 38.130 39.000 -0.607 0.000 0.986 111 F HN -0.190 nan 8.300 nan 0.000 0.522 112 F N 1.151 120.806 119.950 -0.493 0.000 2.399 112 F HA 0.573 5.100 4.527 0.001 0.000 0.342 112 F C -0.269 175.184 175.800 -0.580 0.000 1.106 112 F CA -0.853 56.551 58.000 -0.995 0.000 1.196 112 F CB 0.715 39.172 39.000 -0.905 0.000 1.163 112 F HN -0.301 nan 8.300 nan 0.000 0.547 113 V N 5.152 124.098 119.914 -1.614 0.000 2.531 113 V HA 0.242 4.363 4.120 0.001 0.000 0.301 113 V C -0.436 174.884 176.094 -1.291 0.000 1.034 113 V CA -0.960 60.710 62.300 -1.050 0.000 0.865 113 V CB 1.460 32.945 31.823 -0.565 0.000 0.995 113 V HN 0.717 nan 8.190 nan 0.000 0.424 114 E N 2.513 122.273 120.200 -0.732 0.000 2.398 114 E HA 0.471 4.822 4.350 0.001 0.000 0.263 114 E C 1.090 177.515 176.600 -0.292 0.000 1.046 114 E CA 1.500 57.659 56.400 -0.402 0.000 0.908 114 E CB 0.872 30.458 29.700 -0.191 0.000 0.963 114 E HN 1.088 nan 8.360 nan 0.000 0.431 115 G N 2.701 111.381 108.800 -0.199 0.000 2.160 115 G HA2 -0.296 3.664 3.960 0.001 0.000 0.244 115 G HA3 -0.296 3.664 3.960 0.001 0.000 0.244 115 G C 0.151 175.005 174.900 -0.077 0.000 1.022 115 G CA 0.338 45.367 45.100 -0.118 0.000 0.741 115 G HN 0.797 nan 8.290 nan 0.000 0.508 116 S N 0.379 116.027 115.700 -0.086 0.000 2.569 116 S HA 0.518 4.989 4.470 0.001 0.000 0.274 116 S C -1.422 173.275 174.600 0.162 0.000 1.353 116 S CA -0.421 57.790 58.200 0.019 0.000 1.023 116 S CB 1.245 64.480 63.200 0.058 0.000 0.876 116 S HN 0.403 nan 8.310 nan 0.000 0.540 117 P HA 0.232 nan 4.420 nan 0.000 0.271 117 P C -0.500 176.678 177.300 -0.204 0.000 1.216 117 P CA -0.398 62.697 63.100 -0.008 0.000 0.776 117 P CB 0.399 32.079 31.700 -0.033 0.000 0.881 118 R N 3.261 123.574 120.500 -0.311 0.000 2.340 118 R HA 0.430 4.771 4.340 0.001 0.000 0.300 118 R C -0.023 176.115 176.300 -0.271 0.000 1.069 118 R CA -0.271 55.479 56.100 -0.583 0.000 0.984 118 R CB -0.768 29.344 30.300 -0.313 0.000 1.003 118 R HN 0.561 nan 8.270 nan 0.000 0.459 119 I N -1.271 119.153 120.570 -0.243 0.000 2.910 119 I HA 0.579 4.750 4.170 0.001 0.000 0.310 119 I C -0.380 175.715 176.117 -0.037 0.000 1.043 119 I CA -1.019 60.229 61.300 -0.087 0.000 1.053 119 I CB 2.140 40.119 38.000 -0.036 0.000 1.242 119 I HN 0.480 nan 8.210 nan 0.000 0.452 120 E N 1.518 121.733 120.200 0.025 0.000 2.318 120 E HA 0.199 4.550 4.350 0.001 0.000 0.265 120 E C -0.483 176.177 176.600 0.099 0.000 1.069 120 E CA -0.646 55.788 56.400 0.056 0.000 0.893 120 E CB 1.518 31.258 29.700 0.067 0.000 1.076 120 E HN 0.660 nan 8.360 nan 0.000 0.414 121 S N 0.255 116.024 115.700 0.114 0.000 2.546 121 S HA 0.201 4.672 4.470 0.001 0.000 0.290 121 S C 1.009 175.701 174.600 0.155 0.000 1.290 121 S CA 1.052 59.339 58.200 0.144 0.000 1.069 121 S CB -0.093 63.185 63.200 0.129 0.000 0.846 121 S HN 0.779 nan 8.310 nan 0.000 0.495 122 G N 3.193 112.093 108.800 0.167 0.000 2.195 122 G HA2 -0.184 3.777 3.960 0.001 0.000 0.246 122 G HA3 -0.184 3.777 3.960 0.001 0.000 0.246 122 G C 0.648 175.758 174.900 0.351 0.000 0.984 122 G CA 0.231 45.503 45.100 0.287 0.000 0.633 122 G HN 1.246 nan 8.290 nan 0.000 0.525 123 G N -0.580 108.382 108.800 0.269 0.000 2.529 123 G HA2 0.422 4.383 3.960 0.001 0.000 0.277 123 G HA3 0.422 4.383 3.960 0.001 0.000 0.277 123 G C -0.582 174.540 174.900 0.369 0.000 1.383 123 G CA 0.684 45.943 45.100 0.265 0.000 1.050 123 G HN 0.394 nan 8.290 nan 0.000 0.526 124 D N -1.234 119.335 120.400 0.281 0.000 2.757 124 D HA 0.233 4.873 4.640 0.001 0.000 0.249 124 D C 1.141 177.546 176.300 0.176 0.000 1.168 124 D CA -0.668 53.519 54.000 0.312 0.000 0.870 124 D CB 1.656 42.599 40.800 0.238 0.000 1.411 124 D HN 0.256 nan 8.370 nan 0.000 0.525 125 I N 1.163 121.840 120.570 0.178 0.000 3.603 125 I HA 0.257 4.428 4.170 0.001 0.000 0.297 125 I C 1.639 177.802 176.117 0.077 0.000 1.269 125 I CA 0.139 61.478 61.300 0.065 0.000 1.361 125 I CB 0.337 38.317 38.000 -0.033 0.000 1.063 125 I HN 0.260 nan 8.210 nan 0.000 0.448 126 A N 2.363 125.252 122.820 0.114 0.000 1.873 126 A HA -0.073 4.248 4.320 0.001 0.000 0.218 126 A C 2.222 179.825 177.584 0.031 0.000 1.193 126 A CA 1.943 54.026 52.037 0.077 0.000 0.629 126 A CB -1.686 17.361 19.000 0.079 0.000 0.826 126 A HN 1.014 nan 8.150 nan 0.000 0.447 127 G N -2.409 106.405 108.800 0.023 0.000 2.341 127 G HA2 0.147 4.108 3.960 0.001 0.000 0.292 127 G HA3 0.147 4.108 3.960 0.001 0.000 0.292 127 G C 1.466 176.350 174.900 -0.026 0.000 1.021 127 G CA 1.222 46.321 45.100 -0.003 0.000 0.905 127 G HN 2.249 nan 8.290 nan 0.000 0.508 128 G N -2.532 106.252 108.800 -0.027 0.000 2.184 128 G HA2 0.267 4.228 3.960 0.001 0.000 0.206 128 G HA3 0.267 4.228 3.960 0.001 0.000 0.206 128 G C 0.691 175.558 174.900 -0.055 0.000 0.995 128 G CA 0.981 46.052 45.100 -0.049 0.000 0.651 128 G HN 2.210 nan 8.290 nan 0.000 0.511 129 A N 0.443 123.242 122.820 -0.035 0.000 2.440 129 A HA 0.822 5.143 4.320 0.001 0.000 0.251 129 A C 0.918 178.497 177.584 -0.009 0.000 1.089 129 A CA 1.025 53.045 52.037 -0.028 0.000 0.779 129 A CB 0.515 19.510 19.000 -0.008 0.000 1.022 129 A HN 2.046 nan 8.150 nan 0.000 0.492 130 A N 1.647 124.463 122.820 -0.006 0.000 2.371 130 A HA 0.752 5.073 4.320 0.001 0.000 0.257 130 A C 0.772 178.364 177.584 0.014 0.000 1.089 130 A CA 0.479 52.519 52.037 0.005 0.000 0.794 130 A CB 0.121 19.128 19.000 0.012 0.000 1.029 130 A HN 2.727 nan 8.150 nan 0.000 0.488 131 G N 0.080 108.894 108.800 0.023 0.000 2.339 131 G HA2 0.255 4.216 3.960 0.001 0.000 0.381 131 G HA3 0.255 4.216 3.960 0.001 0.000 0.381 131 G C -0.764 174.176 174.900 0.065 0.000 1.400 131 G CA -0.441 44.681 45.100 0.037 0.000 1.002 131 G HN 0.960 nan 8.290 nan 0.000 0.633 132 E N 0.824 121.076 120.200 0.088 0.000 2.417 132 E HA 0.282 4.633 4.350 0.001 0.000 0.261 132 E C -1.965 174.758 176.600 0.205 0.000 1.000 132 E CA -1.239 55.243 56.400 0.136 0.000 0.919 132 E CB 0.475 30.261 29.700 0.143 0.000 0.955 132 E HN 0.109 nan 8.360 nan 0.000 0.455 133 P HA -0.059 nan 4.420 nan 0.000 0.265 133 P C -0.986 176.662 177.300 0.580 0.000 1.193 133 P CA -0.127 63.167 63.100 0.323 0.000 0.765 133 P CB 0.550 32.297 31.700 0.078 0.000 0.823 134 C N 6.452 126.162 119.300 0.683 0.000 2.446 134 C HA 0.454 4.915 4.460 0.001 0.000 0.329 134 C C -1.019 174.292 174.990 0.535 0.000 1.166 134 C CA -0.742 58.654 59.018 0.629 0.000 1.341 134 C CB -0.175 27.843 27.740 0.463 0.000 1.970 134 C HN 0.696 nan 8.230 nan 0.000 0.452 135 W N 7.248 128.609 121.300 0.102 0.000 2.335 135 W HA 0.602 5.262 4.660 0.001 0.000 0.306 135 W C -1.431 174.882 176.519 -0.342 0.000 1.216 135 W CA -0.251 56.802 57.345 -0.486 0.000 1.237 135 W CB 1.401 30.478 29.460 -0.639 0.000 1.243 135 W HN 0.559 nan 8.180 nan 0.000 0.493 136 V N 6.825 126.177 119.914 -0.936 0.000 2.459 136 V HA 0.356 4.476 4.120 0.001 0.000 0.295 136 V C -0.115 175.220 176.094 -1.265 0.000 1.029 136 V CA -0.461 61.297 62.300 -0.904 0.000 0.874 136 V CB 1.577 32.883 31.823 -0.862 0.000 0.985 136 V HN 0.605 nan 8.190 nan 0.000 0.438 137 E N 3.371 123.023 120.200 -0.913 0.000 2.433 137 E HA 0.875 5.225 4.350 0.001 0.000 0.278 137 E C -0.388 175.698 176.600 -0.856 0.000 0.976 137 E CA -0.682 55.103 56.400 -1.025 0.000 0.793 137 E CB 2.703 31.987 29.700 -0.693 0.000 1.311 137 E HN 0.893 nan 8.360 nan 0.000 0.460 138 G N 0.200 108.381 108.800 -1.031 0.000 2.323 138 G HA2 0.434 4.394 3.960 0.001 0.000 0.291 138 G HA3 0.434 4.394 3.960 0.001 0.000 0.291 138 G C -1.246 173.426 174.900 -0.380 0.000 1.278 138 G CA -0.142 44.621 45.100 -0.562 0.000 0.860 138 G HN 0.905 nan 8.290 nan 0.000 0.504 139 T N -2.301 112.189 114.554 -0.106 0.000 2.893 139 T HA 0.687 5.038 4.350 0.001 0.000 0.291 139 T C -0.796 173.915 174.700 0.018 0.000 1.028 139 T CA -0.715 61.384 62.100 -0.001 0.000 0.995 139 T CB 1.941 70.784 68.868 -0.041 0.000 1.051 139 T HN 1.009 nan 8.240 nan 0.000 0.470 140 V N 3.400 123.335 119.914 0.036 0.000 2.370 140 V HA 0.636 4.757 4.120 0.001 0.000 0.279 140 V C 0.753 176.829 176.094 -0.030 0.000 1.029 140 V CA -0.493 61.783 62.300 -0.040 0.000 0.870 140 V CB 0.709 32.507 31.823 -0.041 0.000 0.984 140 V HN 1.262 nan 8.190 nan 0.000 0.451 141 T N 0.544 115.069 114.554 -0.047 0.000 2.910 141 T HA 0.690 5.040 4.350 0.001 0.000 0.287 141 T C -0.640 174.046 174.700 -0.024 0.000 1.050 141 T CA -0.899 61.184 62.100 -0.028 0.000 1.011 141 T CB 2.084 70.937 68.868 -0.025 0.000 1.195 141 T HN 0.644 nan 8.240 nan 0.000 0.540 142 D N -0.942 119.453 120.400 -0.009 0.000 2.466 142 D HA 0.273 4.914 4.640 0.001 0.000 0.262 142 D C 1.381 177.691 176.300 0.017 0.000 1.177 142 D CA -0.339 53.662 54.000 0.002 0.000 1.035 142 D CB -0.003 40.801 40.800 0.007 0.000 1.105 142 D HN 0.642 nan 8.370 nan 0.000 0.551 143 T N -3.646 110.935 114.554 0.045 0.000 3.163 143 T HA -0.018 4.333 4.350 0.001 0.000 0.260 143 T C 0.414 175.139 174.700 0.042 0.000 1.156 143 T CA 0.378 62.518 62.100 0.066 0.000 1.072 143 T CB -0.225 68.741 68.868 0.163 0.000 0.937 143 T HN 0.329 nan 8.240 nan 0.000 0.528 144 D N 0.920 121.339 120.400 0.032 0.000 2.369 144 D HA 0.252 4.893 4.640 0.001 0.000 0.211 144 D C 1.651 177.956 176.300 0.009 0.000 1.077 144 D CA 0.616 54.627 54.000 0.018 0.000 0.842 144 D CB 0.309 41.120 40.800 0.020 0.000 0.947 144 D HN 0.574 nan 8.370 nan 0.000 0.509 145 G N 1.463 110.267 108.800 0.006 0.000 2.157 145 G HA2 -0.270 3.690 3.960 0.001 0.000 0.248 145 G HA3 -0.270 3.690 3.960 0.001 0.000 0.248 145 G C 0.007 174.906 174.900 -0.001 0.000 0.979 145 G CA -0.383 44.717 45.100 -0.001 0.000 0.650 145 G HN 0.331 nan 8.290 nan 0.000 0.529 146 N N 2.043 120.744 118.700 0.002 0.000 2.497 146 N HA 0.481 5.222 4.740 0.001 0.000 0.271 146 N C -2.555 172.955 175.510 -0.001 0.000 1.142 146 N CA -1.234 51.817 53.050 0.002 0.000 0.965 146 N CB 1.027 39.517 38.487 0.005 0.000 1.077 146 N HN 0.095 nan 8.380 nan 0.000 0.462 147 P HA -0.023 nan 4.420 nan 0.000 0.266 147 P C -0.778 176.524 177.300 0.004 0.000 1.195 147 P CA -0.002 63.099 63.100 0.001 0.000 0.768 147 P CB 0.624 32.327 31.700 0.005 0.000 0.838 148 V N 5.656 125.572 119.914 0.004 0.000 2.277 148 V HA 0.262 4.383 4.120 0.001 0.000 0.269 148 V C -1.971 174.133 176.094 0.017 0.000 1.036 148 V CA -1.864 60.440 62.300 0.006 0.000 0.821 148 V CB 0.858 32.679 31.823 -0.004 0.000 1.052 148 V HN 0.538 nan 8.190 nan 0.000 0.462 149 P HA 0.289 nan 4.420 nan 0.000 0.274 149 P C -0.020 177.298 177.300 0.031 0.000 1.231 149 P CA 0.085 63.202 63.100 0.029 0.000 0.790 149 P CB 0.586 32.302 31.700 0.026 0.000 0.951 150 D N -2.146 118.279 120.400 0.041 0.000 2.983 150 D HA -0.179 4.462 4.640 0.001 0.000 0.225 150 D C 0.136 176.461 176.300 0.042 0.000 1.174 150 D CA 1.311 55.337 54.000 0.045 0.000 0.831 150 D CB -1.560 39.262 40.800 0.038 0.000 1.104 150 D HN 0.581 nan 8.370 nan 0.000 0.421 151 A N 0.480 123.321 122.820 0.036 0.000 2.440 151 A HA 0.298 4.619 4.320 0.001 0.000 0.251 151 A C 0.786 178.397 177.584 0.044 0.000 1.089 151 A CA -0.057 51.996 52.037 0.027 0.000 0.779 151 A CB 0.478 19.480 19.000 0.003 0.000 1.022 151 A HN 0.208 nan 8.150 nan 0.000 0.492 152 R N 2.796 123.327 120.500 0.052 0.000 2.210 152 R HA 0.411 4.752 4.340 0.001 0.000 0.338 152 R C -1.195 175.159 176.300 0.090 0.000 1.062 152 R CA -0.113 56.037 56.100 0.083 0.000 0.902 152 R CB 0.028 30.367 30.300 0.065 0.000 1.050 152 R HN 0.696 nan 8.270 nan 0.000 0.461 153 I N 4.689 125.326 120.570 0.111 0.000 2.328 153 I HA 0.184 4.355 4.170 0.001 0.000 0.287 153 I C 0.078 176.309 176.117 0.191 0.000 1.012 153 I CA -0.450 60.926 61.300 0.126 0.000 1.195 153 I CB 1.484 39.504 38.000 0.034 0.000 1.350 153 I HN 0.380 nan 8.210 nan 0.000 0.464 154 E N 5.765 126.122 120.200 0.261 0.000 2.216 154 E HA 0.500 4.851 4.350 0.001 0.000 0.279 154 E C -0.943 175.849 176.600 0.321 0.000 0.997 154 E CA -0.459 56.145 56.400 0.340 0.000 0.817 154 E CB 3.143 33.144 29.700 0.501 0.000 1.096 154 E HN 0.302 nan 8.360 nan 0.000 0.393 155 V N 4.268 124.297 119.914 0.192 0.000 2.841 155 V HA 0.738 4.859 4.120 0.001 0.000 0.310 155 V C -2.020 174.252 176.094 0.298 0.000 1.090 155 V CA -0.576 61.678 62.300 -0.078 0.000 0.930 155 V CB 1.390 32.859 31.823 -0.590 0.000 1.014 155 V HN 0.779 nan 8.190 nan 0.000 0.425 156 W N 4.629 125.918 121.300 -0.018 0.000 3.213 156 W HA 0.877 5.538 4.660 0.001 0.000 0.318 156 W C -1.173 175.516 176.519 0.284 0.000 1.248 156 W CA -0.452 56.975 57.345 0.136 0.000 1.187 156 W CB 0.987 30.560 29.460 0.189 0.000 1.403 156 W HN 0.831 nan 8.180 nan 0.000 0.556 157 E N 1.576 121.985 120.200 0.349 0.000 2.423 157 E HA 0.672 5.023 4.350 0.001 0.000 0.280 157 E C -1.275 175.048 176.600 -0.461 0.000 1.030 157 E CA -1.307 55.144 56.400 0.086 0.000 0.812 157 E CB 1.433 31.103 29.700 -0.050 0.000 1.313 157 E HN 0.836 nan 8.360 nan 0.000 0.456 158 A N 1.396 123.585 122.820 -1.051 0.000 2.386 158 A HA 0.365 4.685 4.320 0.001 0.000 0.248 158 A C -0.088 177.222 177.584 -0.457 0.000 1.082 158 A CA 0.107 51.461 52.037 -1.138 0.000 0.789 158 A CB 0.056 18.372 19.000 -1.141 0.000 1.025 158 A HN 0.726 nan 8.150 nan 0.000 0.490 159 D N 0.196 120.415 120.400 -0.301 0.000 2.440 159 D HA 0.114 4.755 4.640 0.001 0.000 0.269 159 D C 0.185 176.409 176.300 -0.127 0.000 1.249 159 D CA -0.259 53.665 54.000 -0.126 0.000 1.055 159 D CB 0.056 40.850 40.800 -0.009 0.000 1.104 159 D HN 0.356 nan 8.370 nan 0.000 0.561 160 D N -1.537 118.826 120.400 -0.060 0.000 2.309 160 D HA -0.081 4.559 4.640 0.001 0.000 0.212 160 D C 0.391 176.636 176.300 -0.092 0.000 0.968 160 D CA 0.790 54.756 54.000 -0.057 0.000 0.882 160 D CB -0.064 40.726 40.800 -0.016 0.000 0.918 160 D HN 0.294 nan 8.370 nan 0.000 0.503 161 D N -1.183 119.145 120.400 -0.119 0.000 2.328 161 D HA 0.172 4.813 4.640 0.001 0.000 0.221 161 D C 1.268 177.172 176.300 -0.659 0.000 1.072 161 D CA 0.397 54.247 54.000 -0.251 0.000 0.850 161 D CB 0.400 41.179 40.800 -0.035 0.000 0.922 161 D HN 0.190 nan 8.370 nan 0.000 0.516 162 G N 0.800 109.312 108.800 -0.479 0.000 2.160 162 G HA2 -0.285 3.676 3.960 0.001 0.000 0.251 162 G HA3 -0.285 3.676 3.960 0.001 0.000 0.251 162 G C -0.124 174.302 174.900 -0.788 0.000 1.008 162 G CA -0.157 44.625 45.100 -0.530 0.000 0.724 162 G HN 0.206 nan 8.290 nan 0.000 0.514 163 F N -0.558 119.199 119.950 -0.323 0.000 2.480 163 F HA 0.705 5.233 4.527 0.001 0.000 0.329 163 F C 0.498 176.026 175.800 -0.453 0.000 1.091 163 F CA -2.017 55.743 58.000 -0.400 0.000 0.972 163 F CB 0.938 39.683 39.000 -0.425 0.000 1.150 163 F HN 0.049 nan 8.300 nan 0.000 0.467 164 Y N 1.858 121.981 120.300 -0.295 0.000 2.304 164 Y HA 0.106 4.657 4.550 0.001 0.000 0.327 164 Y C 1.653 177.539 175.900 -0.024 0.000 1.209 164 Y CA -0.488 57.466 58.100 -0.243 0.000 1.299 164 Y CB 0.605 38.727 38.460 -0.564 0.000 1.249 164 Y HN 0.651 nan 8.280 nan 0.000 0.519 165 D N 0.161 120.683 120.400 0.204 0.000 2.133 165 D HA -0.232 4.409 4.640 0.001 0.000 0.192 165 D C 1.698 178.125 176.300 0.211 0.000 1.001 165 D CA 2.234 56.365 54.000 0.219 0.000 0.844 165 D CB -1.234 39.626 40.800 0.099 0.000 0.944 165 D HN 0.382 nan 8.370 nan 0.000 0.447 166 V N -1.953 118.036 119.914 0.125 0.000 2.867 166 V HA -0.179 3.942 4.120 0.001 0.000 0.260 166 V C 2.140 178.270 176.094 0.060 0.000 1.099 166 V CA 1.480 63.832 62.300 0.088 0.000 1.122 166 V CB -1.178 30.700 31.823 0.091 0.000 0.708 166 V HN 0.123 nan 8.190 nan 0.000 0.490 167 Q N -1.010 118.786 119.800 -0.006 0.000 2.378 167 Q HA 0.106 4.447 4.340 0.001 0.000 0.205 167 Q C 0.147 175.959 176.000 -0.312 0.000 0.954 167 Q CA 0.408 56.109 55.803 -0.170 0.000 0.901 167 Q CB -0.001 28.561 28.738 -0.293 0.000 0.981 167 Q HN 0.736 nan 8.270 nan 0.000 0.483 168 Y N 1.255 121.473 120.300 -0.136 0.000 2.299 168 Y HA -0.071 4.480 4.550 0.002 0.000 0.335 168 Y C 1.385 177.227 175.900 -0.097 0.000 1.287 168 Y CA -0.094 57.921 58.100 -0.142 0.000 1.424 168 Y CB 0.479 38.877 38.460 -0.103 0.000 1.326 168 Y HN 0.097 nan 8.280 nan 0.000 0.567 169 D N -0.415 120.026 120.400 0.069 0.000 2.340 169 D HA -0.105 4.536 4.640 0.001 0.000 0.220 169 D C 0.235 176.549 176.300 0.024 0.000 1.039 169 D CA 0.490 54.501 54.000 0.019 0.000 0.866 169 D CB -0.287 40.509 40.800 -0.007 0.000 0.913 169 D HN 0.681 nan 8.370 nan 0.000 0.523 170 D N -0.361 120.064 120.400 0.042 0.000 2.424 170 D HA 0.013 4.653 4.640 0.001 0.000 0.220 170 D C -0.018 176.281 176.300 -0.001 0.000 1.150 170 D CA -0.380 53.626 54.000 0.010 0.000 0.831 170 D CB -0.351 40.446 40.800 -0.006 0.000 0.981 170 D HN -0.019 nan 8.370 nan 0.000 0.500 171 D N 0.513 120.918 120.400 0.008 0.000 3.012 171 D HA -0.187 4.454 4.640 0.001 0.000 0.222 171 D C 0.159 176.450 176.300 -0.014 0.000 1.167 171 D CA 0.615 54.612 54.000 -0.005 0.000 0.854 171 D CB -0.971 39.820 40.800 -0.014 0.000 1.107 171 D HN 0.626 nan 8.370 nan 0.000 0.421 172 R N -0.116 120.374 120.500 -0.017 0.000 2.679 172 R HA 0.456 4.797 4.340 0.001 0.000 0.269 172 R C -0.293 175.992 176.300 -0.025 0.000 1.076 172 R CA 0.102 56.178 56.100 -0.042 0.000 1.160 172 R CB 0.571 30.813 30.300 -0.096 0.000 1.054 172 R HN -0.203 nan 8.270 nan 0.000 0.507 173 T N 0.462 114.996 114.554 -0.033 0.000 2.792 173 T HA 0.692 5.043 4.350 0.001 0.000 0.280 173 T C -1.128 173.560 174.700 -0.021 0.000 0.990 173 T CA -0.342 61.745 62.100 -0.021 0.000 0.960 173 T CB 1.593 70.446 68.868 -0.026 0.000 0.939 173 T HN 0.787 nan 8.240 nan 0.000 0.439 174 A N 1.815 124.636 122.820 0.002 0.000 2.594 174 A HA 0.794 5.114 4.320 0.001 0.000 0.296 174 A C 0.185 177.793 177.584 0.039 0.000 1.061 174 A CA -0.243 51.795 52.037 0.002 0.000 0.689 174 A CB 0.643 19.622 19.000 -0.034 0.000 1.280 174 A HN 1.989 nan 8.150 nan 0.000 0.406 175 A N 0.258 123.103 122.820 0.041 0.000 2.745 175 A HA -0.040 4.280 4.320 0.001 0.000 0.296 175 A C 0.313 177.965 177.584 0.113 0.000 1.500 175 A CA 2.143 54.218 52.037 0.064 0.000 0.766 175 A CB -1.528 17.489 19.000 0.029 0.000 1.030 175 A HN 2.115 nan 8.150 nan 0.000 0.489 176 R N -1.315 119.234 120.500 0.081 0.000 2.560 176 R HA 0.635 4.976 4.340 0.001 0.000 0.267 176 R C -0.686 175.631 176.300 0.028 0.000 1.150 176 R CA 0.313 56.475 56.100 0.104 0.000 0.997 176 R CB 0.978 31.335 30.300 0.096 0.000 1.250 176 R HN 1.860 nan 8.270 nan 0.000 0.433 177 A N 2.370 125.199 122.820 0.014 0.000 2.511 177 A HA 0.605 4.926 4.320 0.001 0.000 0.293 177 A C -1.991 175.628 177.584 0.058 0.000 1.098 177 A CA -0.670 51.356 52.037 -0.019 0.000 0.643 177 A CB 1.102 20.032 19.000 -0.116 0.000 1.302 177 A HN 0.989 nan 8.150 nan 0.000 0.446 178 H N -1.533 117.511 119.070 -0.044 0.000 2.946 178 H HA 0.897 5.454 4.556 0.001 0.000 0.365 178 H C -0.705 174.613 175.328 -0.016 0.000 1.197 178 H CA -0.538 55.498 56.048 -0.019 0.000 1.131 178 H CB 1.411 31.195 29.762 0.037 0.000 1.849 178 H HN 1.302 nan 8.280 nan 0.000 0.555 179 L N -0.888 120.373 121.223 0.064 0.000 2.600 179 L HA 0.667 5.008 4.340 0.001 0.000 0.257 179 L C -2.023 174.918 176.870 0.119 0.000 1.048 179 L CA -1.411 53.453 54.840 0.040 0.000 0.869 179 L CB 1.668 43.760 42.059 0.055 0.000 1.482 179 L HN 0.466 nan 8.230 nan 0.000 0.408 180 L N 1.461 122.748 121.223 0.107 0.000 2.329 180 L HA 0.646 4.986 4.340 0.001 0.000 0.279 180 L C 0.410 177.346 176.870 0.110 0.000 1.014 180 L CA 0.138 55.040 54.840 0.104 0.000 0.814 180 L CB 1.944 44.057 42.059 0.090 0.000 1.257 180 L HN 0.905 nan 8.230 nan 0.000 0.424 181 S N 0.869 116.629 115.700 0.099 0.000 2.579 181 S HA 0.592 5.062 4.470 0.001 0.000 0.275 181 S C 0.467 175.122 174.600 0.091 0.000 1.345 181 S CA -0.331 57.941 58.200 0.120 0.000 1.031 181 S CB 0.866 64.124 63.200 0.095 0.000 0.892 181 S HN 0.803 nan 8.310 nan 0.000 0.529 182 G N 0.802 109.656 108.800 0.091 0.000 2.621 182 G HA2 0.438 4.399 3.960 0.001 0.000 0.271 182 G HA3 0.438 4.399 3.960 0.001 0.000 0.271 182 G C -1.748 173.180 174.900 0.047 0.000 1.236 182 G CA -1.578 43.560 45.100 0.064 0.000 0.958 182 G HN 0.567 nan 8.290 nan 0.000 0.512 183 P HA -0.044 nan 4.420 nan 0.000 0.220 183 P C 0.807 178.121 177.300 0.024 0.000 1.148 183 P CA 1.360 64.478 63.100 0.029 0.000 0.803 183 P CB 0.142 31.857 31.700 0.025 0.000 0.782 184 D N -2.292 118.122 120.400 0.023 0.000 2.342 184 D HA 0.170 4.811 4.640 0.001 0.000 0.221 184 D C 1.371 177.681 176.300 0.017 0.000 1.101 184 D CA 0.151 54.161 54.000 0.016 0.000 0.837 184 D CB -0.767 40.039 40.800 0.011 0.000 0.938 184 D HN 0.208 nan 8.370 nan 0.000 0.508 185 G N -0.530 108.288 108.800 0.031 0.000 2.179 185 G HA2 -0.188 3.773 3.960 0.001 0.000 0.260 185 G HA3 -0.188 3.773 3.960 0.001 0.000 0.260 185 G C 0.676 175.620 174.900 0.074 0.000 0.977 185 G CA -0.004 45.121 45.100 0.042 0.000 0.641 185 G HN 0.795 nan 8.290 nan 0.000 0.533 186 G N -0.131 108.700 108.800 0.052 0.000 2.467 186 G HA2 0.693 4.654 3.960 0.001 0.000 0.257 186 G HA3 0.693 4.654 3.960 0.001 0.000 0.257 186 G C -0.383 174.579 174.900 0.104 0.000 1.227 186 G CA 0.230 45.345 45.100 0.024 0.000 0.835 186 G HN 1.626 nan 8.290 nan 0.000 0.556 187 Y N -1.050 119.223 120.300 -0.046 0.000 2.571 187 Y HA 0.799 5.350 4.550 0.001 0.000 0.341 187 Y C -0.466 175.344 175.900 -0.149 0.000 1.076 187 Y CA -1.314 56.770 58.100 -0.027 0.000 1.029 187 Y CB 1.319 39.809 38.460 0.051 0.000 1.308 187 Y HN 1.037 nan 8.280 nan 0.000 0.461 188 A N 2.702 125.406 122.820 -0.193 0.000 2.608 188 A HA 0.861 5.182 4.320 0.001 0.000 0.292 188 A C -1.933 175.424 177.584 -0.377 0.000 1.066 188 A CA -0.469 51.146 52.037 -0.703 0.000 0.676 188 A CB 1.225 19.667 19.000 -0.930 0.000 1.277 188 A HN 1.509 nan 8.150 nan 0.000 0.413 189 F N -3.036 116.473 119.950 -0.734 0.000 2.741 189 F HA 0.731 5.258 4.527 0.001 0.000 0.311 189 F C -1.511 174.043 175.800 -0.410 0.000 1.149 189 F CA -1.545 56.219 58.000 -0.393 0.000 0.930 189 F CB 0.574 39.546 39.000 -0.046 0.000 1.312 189 F HN 0.587 nan 8.300 nan 0.000 0.450 190 W N 1.866 123.358 121.300 0.319 0.000 2.272 190 W HA 0.697 5.358 4.660 0.001 0.000 0.318 190 W C 0.201 176.957 176.519 0.395 0.000 1.255 190 W CA 0.259 57.809 57.345 0.343 0.000 1.200 190 W CB 1.476 31.116 29.460 0.300 0.000 1.170 190 W HN 0.882 nan 8.180 nan 0.000 0.549 191 A N 2.858 126.046 122.820 0.613 0.000 2.973 191 A HA 0.819 5.140 4.320 0.001 0.000 0.267 191 A C -1.476 176.335 177.584 0.379 0.000 1.210 191 A CA -0.614 51.704 52.037 0.468 0.000 0.749 191 A CB 0.999 20.307 19.000 0.512 0.000 1.373 191 A HN 0.345 nan 8.150 nan 0.000 0.585 192 I N 0.961 121.695 120.570 0.274 0.000 2.509 192 I HA 0.356 4.527 4.170 0.001 0.000 0.293 192 I C -0.064 176.172 176.117 0.198 0.000 1.020 192 I CA -0.196 61.228 61.300 0.207 0.000 1.088 192 I CB 1.072 39.138 38.000 0.109 0.000 1.267 192 I HN 0.540 nan 8.210 nan 0.000 0.430 193 T N 7.882 122.556 114.554 0.201 0.000 2.829 193 T HA 0.149 4.500 4.350 0.001 0.000 0.293 193 T C -2.184 172.524 174.700 0.014 0.000 0.970 193 T CA -0.464 61.732 62.100 0.160 0.000 1.168 193 T CB -0.083 68.878 68.868 0.156 0.000 0.911 193 T HN 0.383 nan 8.240 nan 0.000 0.535 194 P HA 0.268 nan 4.420 nan 0.000 0.275 194 P C -0.360 176.847 177.300 -0.154 0.000 1.228 194 P CA -0.411 62.600 63.100 -0.150 0.000 0.786 194 P CB 0.739 32.303 31.700 -0.227 0.000 0.927 195 T N -0.937 113.550 114.554 -0.110 0.000 2.901 195 T HA 0.634 4.985 4.350 0.001 0.000 0.293 195 T C -2.942 171.739 174.700 -0.031 0.000 1.084 195 T CA -2.676 59.378 62.100 -0.076 0.000 1.008 195 T CB 0.834 69.667 68.868 -0.057 0.000 1.170 195 T HN 0.087 nan 8.240 nan 0.000 0.509 196 P HA 0.375 nan 4.420 nan 0.000 0.271 196 P C -1.290 176.027 177.300 0.029 0.000 1.218 196 P CA -0.172 62.906 63.100 -0.036 0.000 0.780 196 P CB -0.033 31.637 31.700 -0.049 0.000 0.901 197 Y N 0.012 120.321 120.300 0.014 0.000 2.597 197 Y HA 0.763 5.314 4.550 0.002 0.000 0.340 197 Y C -3.162 172.801 175.900 0.105 0.000 1.097 197 Y CA -3.403 54.702 58.100 0.009 0.000 1.037 197 Y CB 0.660 39.096 38.460 -0.040 0.000 1.305 197 Y HN 0.178 nan 8.280 nan 0.000 0.463 198 P HA 0.343 nan 4.420 nan 0.000 0.288 198 P C -0.180 177.359 177.300 0.398 0.000 1.267 198 P CA -0.362 62.885 63.100 0.244 0.000 0.815 198 P CB 2.013 33.905 31.700 0.320 0.000 0.989 199 I N 0.204 120.943 120.570 0.282 0.000 3.060 199 I HA 0.321 4.491 4.170 0.001 0.000 0.285 199 I C -2.344 173.916 176.117 0.238 0.000 1.190 199 I CA -2.543 58.939 61.300 0.304 0.000 1.363 199 I CB -0.671 37.447 38.000 0.198 0.000 1.396 199 I HN 0.097 nan 8.210 nan 0.000 0.607 200 P HA 0.012 nan 4.420 nan 0.000 0.260 200 P C -0.859 176.434 177.300 -0.012 0.000 1.185 200 P CA 0.634 63.725 63.100 -0.015 0.000 0.763 200 P CB 0.031 31.738 31.700 0.012 0.000 0.776 201 H N -0.094 119.023 119.070 0.078 0.000 3.078 201 H HA 0.150 4.707 4.556 0.002 0.000 0.263 201 H C 0.331 175.682 175.328 0.039 0.000 1.177 201 H CA -0.292 55.789 56.048 0.056 0.000 1.128 201 H CB -0.440 29.357 29.762 0.059 0.000 1.623 201 H HN 0.194 nan 8.280 nan 0.000 0.592 202 D N 0.127 120.506 120.400 -0.035 0.000 2.328 202 D HA 0.183 4.823 4.640 0.001 0.000 0.221 202 D C 0.984 177.285 176.300 0.002 0.000 1.072 202 D CA 0.240 54.258 54.000 0.029 0.000 0.850 202 D CB -0.042 40.746 40.800 -0.020 0.000 0.922 202 D HN 0.431 nan 8.370 nan 0.000 0.516 203 G N 0.484 109.275 108.800 -0.015 0.000 3.016 203 G HA2 0.420 4.381 3.960 0.001 0.000 0.270 203 G HA3 0.420 4.381 3.960 0.001 0.000 0.270 203 G C -1.827 173.030 174.900 -0.071 0.000 1.352 203 G CA -1.320 43.740 45.100 -0.066 0.000 1.060 203 G HN -0.188 nan 8.290 nan 0.000 0.538 204 P HA -0.087 nan 4.420 nan 0.000 0.218 204 P C 2.055 179.345 177.300 -0.016 0.000 1.148 204 P CA 0.672 63.608 63.100 -0.275 0.000 0.822 204 P CB 0.066 31.222 31.700 -0.907 0.000 0.784 205 V N 0.853 120.760 119.914 -0.010 0.000 2.287 205 V HA -0.208 3.913 4.120 0.001 0.000 0.248 205 V C 2.858 179.045 176.094 0.156 0.000 1.053 205 V CA 2.574 64.968 62.300 0.156 0.000 1.027 205 V CB -1.933 29.940 31.823 0.083 0.000 0.646 205 V HN 0.178 nan 8.190 nan 0.000 0.447 206 G N -0.660 108.210 108.800 0.116 0.000 2.440 206 G HA2 -0.324 3.637 3.960 0.001 0.000 0.218 206 G HA3 -0.324 3.637 3.960 0.001 0.000 0.218 206 G C 1.724 176.700 174.900 0.125 0.000 1.154 206 G CA 1.034 46.219 45.100 0.142 0.000 0.767 206 G HN 0.445 nan 8.290 nan 0.000 0.552 207 R N -0.620 119.959 120.500 0.132 0.000 2.081 207 R HA -0.001 4.340 4.340 0.001 0.000 0.235 207 R C 2.457 178.851 176.300 0.156 0.000 1.131 207 R CA 1.417 57.599 56.100 0.137 0.000 0.960 207 R CB -0.298 30.092 30.300 0.149 0.000 0.856 207 R HN 0.346 nan 8.270 nan 0.000 0.436 208 M N 0.918 120.656 119.600 0.231 0.000 2.117 208 M HA -0.143 4.338 4.480 0.001 0.000 0.262 208 M C 1.917 178.260 176.300 0.070 0.000 1.065 208 M CA 1.615 56.989 55.300 0.124 0.000 1.114 208 M CB -0.449 32.203 32.600 0.086 0.000 1.361 208 M HN 0.264 nan 8.290 nan 0.000 0.408 209 L N 0.142 121.417 121.223 0.087 0.000 2.046 209 L HA -0.162 4.179 4.340 0.001 0.000 0.208 209 L C 2.734 179.624 176.870 0.034 0.000 1.077 209 L CA 1.230 56.102 54.840 0.052 0.000 0.747 209 L CB -1.128 40.962 42.059 0.052 0.000 0.896 209 L HN 0.346 nan 8.230 nan 0.000 0.432 210 A N 0.183 123.028 122.820 0.042 0.000 1.902 210 A HA -0.161 4.160 4.320 0.001 0.000 0.217 210 A C 2.483 180.081 177.584 0.024 0.000 1.181 210 A CA 1.715 53.767 52.037 0.026 0.000 0.623 210 A CB -0.707 18.312 19.000 0.032 0.000 0.818 210 A HN 0.397 nan 8.150 nan 0.000 0.443 211 A N -0.560 122.279 122.820 0.033 0.000 2.121 211 A HA 0.017 4.338 4.320 0.001 0.000 0.218 211 A C 1.993 179.585 177.584 0.012 0.000 1.154 211 A CA 2.020 54.070 52.037 0.023 0.000 0.679 211 A CB -0.862 18.154 19.000 0.026 0.000 0.795 211 A HN 0.789 nan 8.150 nan 0.000 0.458 212 T N -5.082 109.479 114.554 0.012 0.000 3.134 212 T HA 0.440 4.791 4.350 0.001 0.000 0.260 212 T C 1.152 175.857 174.700 0.008 0.000 1.027 212 T CA 0.855 62.960 62.100 0.009 0.000 0.913 212 T CB 0.092 68.966 68.868 0.009 0.000 1.046 212 T HN 1.572 nan 8.240 nan 0.000 0.553 213 G N 1.910 110.713 108.800 0.006 0.000 2.160 213 G HA2 -0.268 3.693 3.960 0.001 0.000 0.251 213 G HA3 -0.268 3.693 3.960 0.001 0.000 0.251 213 G C -0.007 174.889 174.900 -0.006 0.000 1.008 213 G CA -0.172 44.928 45.100 -0.001 0.000 0.724 213 G HN 0.676 nan 8.290 nan 0.000 0.514 214 R N -0.060 120.438 120.500 -0.005 0.000 2.532 214 R HA 0.617 4.957 4.340 0.001 0.000 0.295 214 R C 0.125 176.409 176.300 -0.026 0.000 0.968 214 R CA -0.113 55.977 56.100 -0.016 0.000 0.916 214 R CB 1.660 31.956 30.300 -0.006 0.000 1.124 214 R HN 0.213 nan 8.270 nan 0.000 0.463 215 S N 2.138 117.810 115.700 -0.046 0.000 2.554 215 S HA 0.289 4.760 4.470 0.001 0.000 0.278 215 S C -1.508 173.063 174.600 -0.048 0.000 1.242 215 S CA -1.708 56.461 58.200 -0.051 0.000 1.051 215 S CB 0.987 64.150 63.200 -0.061 0.000 0.986 215 S HN 0.477 nan 8.310 nan 0.000 0.502 216 P HA 0.036 nan 4.420 nan 0.000 0.237 216 P C 0.015 177.312 177.300 -0.005 0.000 1.178 216 P CA 0.180 63.294 63.100 0.023 0.000 0.766 216 P CB 0.043 31.816 31.700 0.121 0.000 0.876 217 M N 1.087 120.659 119.600 -0.045 0.000 2.252 217 M HA 0.049 4.530 4.480 0.001 0.000 0.348 217 M C 0.932 177.153 176.300 -0.131 0.000 1.334 217 M CA 0.594 55.847 55.300 -0.079 0.000 1.071 217 M CB -0.404 32.151 32.600 -0.075 0.000 1.763 217 M HN -0.109 nan 8.290 nan 0.000 0.452 218 R N 1.960 122.336 120.500 -0.207 0.000 2.357 218 R HA 0.515 4.856 4.340 0.001 0.000 0.296 218 R C -0.104 176.148 176.300 -0.080 0.000 1.052 218 R CA -0.376 55.617 56.100 -0.178 0.000 0.988 218 R CB 0.416 30.544 30.300 -0.288 0.000 1.025 218 R HN 0.798 nan 8.270 nan 0.000 0.469 219 A N 2.440 125.251 122.820 -0.014 0.000 2.520 219 A HA 0.086 4.407 4.320 0.001 0.000 0.235 219 A C 0.134 177.887 177.584 0.283 0.000 1.065 219 A CA -0.018 52.059 52.037 0.066 0.000 0.764 219 A CB 0.152 19.134 19.000 -0.030 0.000 1.002 219 A HN 0.735 nan 8.150 nan 0.000 0.502 220 S N 2.680 118.468 115.700 0.147 0.000 2.552 220 S HA 0.385 4.856 4.470 0.001 0.000 0.289 220 S C 0.133 174.803 174.600 0.117 0.000 1.304 220 S CA 0.291 58.519 58.200 0.045 0.000 1.063 220 S CB -0.210 62.927 63.200 -0.105 0.000 0.848 220 S HN 0.938 nan 8.310 nan 0.000 0.499 221 H N -0.080 118.944 119.070 -0.076 0.000 3.042 221 H HA 0.553 5.109 4.556 0.001 0.000 0.346 221 H C -1.998 173.190 175.328 -0.233 0.000 1.294 221 H CA -1.185 54.698 56.048 -0.276 0.000 1.141 221 H CB 0.258 29.740 29.762 -0.466 0.000 1.872 221 H HN 0.340 nan 8.280 nan 0.000 0.541 222 L N 2.200 123.328 121.223 -0.158 0.000 2.325 222 L HA 0.306 4.646 4.340 0.001 0.000 0.278 222 L C 0.357 176.993 176.870 -0.390 0.000 1.023 222 L CA -0.409 54.321 54.840 -0.183 0.000 0.811 222 L CB 0.988 43.066 42.059 0.032 0.000 1.249 222 L HN 0.605 nan 8.230 nan 0.000 0.431 223 H N 2.657 121.353 119.070 -0.624 0.000 2.481 223 H HA 0.457 5.014 4.556 0.001 0.000 0.339 223 H C -1.107 173.676 175.328 -0.910 0.000 1.131 223 H CA -0.029 55.394 56.048 -1.043 0.000 1.301 223 H CB 1.294 29.661 29.762 -2.325 0.000 1.476 223 H HN 0.291 nan 8.280 nan 0.000 0.529 224 F N 1.318 121.088 119.950 -0.300 0.000 2.576 224 F HA 0.367 4.895 4.527 0.001 0.000 0.313 224 F C 0.136 176.025 175.800 0.147 0.000 1.078 224 F CA -0.747 57.275 58.000 0.037 0.000 0.921 224 F CB 2.017 41.110 39.000 0.155 0.000 1.232 224 F HN 0.268 nan 8.300 nan 0.000 0.459 225 M N 3.422 123.308 119.600 0.477 0.000 2.326 225 M HA 0.776 5.257 4.480 0.001 0.000 0.306 225 M C -2.143 174.282 176.300 0.208 0.000 1.054 225 M CA -0.573 54.885 55.300 0.264 0.000 0.922 225 M CB 1.617 34.322 32.600 0.175 0.000 1.632 225 M HN 0.354 nan 8.290 nan 0.000 0.436 226 V N 3.339 123.321 119.914 0.113 0.000 2.577 226 V HA 0.700 4.821 4.120 0.001 0.000 0.303 226 V C -0.350 175.763 176.094 0.030 0.000 1.042 226 V CA -0.553 61.786 62.300 0.065 0.000 0.872 226 V CB 1.848 33.678 31.823 0.012 0.000 0.998 226 V HN 0.931 nan 8.190 nan 0.000 0.423 227 T N 1.151 115.723 114.554 0.029 0.000 2.906 227 T HA 0.959 5.310 4.350 0.001 0.000 0.295 227 T C -0.600 174.108 174.700 0.013 0.000 1.061 227 T CA -0.550 61.560 62.100 0.017 0.000 1.000 227 T CB 2.313 71.194 68.868 0.022 0.000 1.103 227 T HN 1.539 nan 8.240 nan 0.000 0.486 228 A N 2.168 124.992 122.820 0.006 0.000 2.577 228 A HA 0.746 5.067 4.320 0.001 0.000 0.297 228 A C -3.293 174.292 177.584 0.001 0.000 1.060 228 A CA -1.503 50.537 52.037 0.005 0.000 0.697 228 A CB 0.711 19.711 19.000 0.000 0.000 1.281 228 A HN 0.654 nan 8.150 nan 0.000 0.402 229 P HA 0.370 nan 4.420 nan 0.000 0.263 229 P C 1.155 178.453 177.300 -0.003 0.000 1.195 229 P CA 2.011 65.112 63.100 0.001 0.000 0.762 229 P CB 0.746 32.449 31.700 0.004 0.000 0.799 230 G N 2.047 110.842 108.800 -0.008 0.000 2.225 230 G HA2 -0.213 3.748 3.960 0.001 0.000 0.254 230 G HA3 -0.213 3.748 3.960 0.001 0.000 0.254 230 G C 0.328 175.215 174.900 -0.023 0.000 0.988 230 G CA -0.344 44.748 45.100 -0.013 0.000 0.625 230 G HN 0.524 nan 8.290 nan 0.000 0.527 231 R N 0.303 120.790 120.500 -0.022 0.000 2.536 231 R HA 0.515 4.856 4.340 0.001 0.000 0.279 231 R C 0.556 176.835 176.300 -0.035 0.000 1.001 231 R CA -1.000 55.081 56.100 -0.032 0.000 1.027 231 R CB 0.804 31.090 30.300 -0.024 0.000 1.096 231 R HN 0.394 nan 8.270 nan 0.000 0.502 232 R N 1.049 121.518 120.500 -0.051 0.000 2.351 232 R HA 0.065 4.406 4.340 0.001 0.000 0.318 232 R C -0.577 175.707 176.300 -0.028 0.000 1.055 232 R CA 0.107 56.180 56.100 -0.045 0.000 0.968 232 R CB 0.368 30.628 30.300 -0.068 0.000 0.974 232 R HN 0.440 nan 8.270 nan 0.000 0.439 233 T N 5.198 119.743 114.554 -0.016 0.000 2.933 233 T HA -0.016 4.335 4.350 0.001 0.000 0.306 233 T C -0.246 174.444 174.700 -0.017 0.000 1.045 233 T CA 0.171 62.266 62.100 -0.009 0.000 1.143 233 T CB 0.318 69.188 68.868 0.003 0.000 1.003 233 T HN 0.361 nan 8.240 nan 0.000 0.540 234 L N 5.911 127.125 121.223 -0.014 0.000 2.305 234 L HA 0.611 4.952 4.340 0.001 0.000 0.284 234 L C -0.887 175.962 176.870 -0.035 0.000 1.013 234 L CA -0.450 54.382 54.840 -0.013 0.000 0.819 234 L CB 1.411 43.475 42.059 0.008 0.000 1.227 234 L HN 0.414 nan 8.230 nan 0.000 0.417 235 V N 4.768 124.618 119.914 -0.106 0.000 2.459 235 V HA 0.817 4.937 4.120 0.001 0.000 0.295 235 V C 0.125 176.192 176.094 -0.045 0.000 1.029 235 V CA -0.197 61.978 62.300 -0.208 0.000 0.874 235 V CB 1.448 32.868 31.823 -0.671 0.000 0.985 235 V HN 0.932 nan 8.190 nan 0.000 0.438 236 T N 2.883 117.470 114.554 0.056 0.000 2.661 236 T HA 0.612 4.963 4.350 0.001 0.000 0.305 236 T C -1.867 172.910 174.700 0.130 0.000 1.441 236 T CA -0.433 61.759 62.100 0.154 0.000 0.999 236 T CB 1.585 70.550 68.868 0.162 0.000 1.650 236 T HN 0.770 nan 8.240 nan 0.000 0.489 237 H N 0.002 119.001 119.070 -0.118 0.000 2.821 237 H HA 0.744 5.301 4.556 0.002 0.000 0.373 237 H C -0.439 174.591 175.328 -0.497 0.000 1.165 237 H CA -0.552 55.250 56.048 -0.410 0.000 1.154 237 H CB 1.365 30.637 29.762 -0.816 0.000 1.765 237 H HN 0.722 nan 8.280 nan 0.000 0.549 238 I N -0.776 119.530 120.570 -0.439 0.000 2.646 238 I HA 0.648 4.818 4.170 0.001 0.000 0.299 238 I C -1.241 174.561 176.117 -0.525 0.000 1.036 238 I CA -0.793 60.220 61.300 -0.479 0.000 1.074 238 I CB 1.715 39.408 38.000 -0.510 0.000 1.258 238 I HN 0.212 nan 8.210 nan 0.000 0.430 239 F N 2.884 122.870 119.950 0.060 0.000 2.613 239 F HA 0.676 5.204 4.527 0.002 0.000 0.342 239 F C -0.090 175.739 175.800 0.048 0.000 1.066 239 F CA -1.110 56.910 58.000 0.034 0.000 1.002 239 F CB 1.768 40.765 39.000 -0.004 0.000 1.319 239 F HN 0.116 nan 8.300 nan 0.000 0.495 240 V N 0.755 120.734 119.914 0.108 0.000 2.350 240 V HA 0.182 4.303 4.120 0.001 0.000 0.276 240 V C -0.066 176.076 176.094 0.080 0.000 1.028 240 V CA -0.988 61.291 62.300 -0.036 0.000 0.860 240 V CB 0.979 32.603 31.823 -0.331 0.000 0.990 240 V HN 0.706 nan 8.190 nan 0.000 0.453 241 E N 3.738 124.031 120.200 0.156 0.000 2.465 241 E HA 0.265 4.615 4.350 0.001 0.000 0.260 241 E C 1.301 177.935 176.600 0.056 0.000 0.980 241 E CA 1.040 57.501 56.400 0.101 0.000 0.927 241 E CB 0.342 30.107 29.700 0.108 0.000 0.934 241 E HN 1.051 nan 8.360 nan 0.000 0.459 242 G N 4.010 112.827 108.800 0.028 0.000 2.179 242 G HA2 -0.282 3.679 3.960 0.001 0.000 0.260 242 G HA3 -0.282 3.679 3.960 0.001 0.000 0.260 242 G C 0.078 174.974 174.900 -0.006 0.000 0.977 242 G CA 0.183 45.289 45.100 0.010 0.000 0.641 242 G HN 0.730 nan 8.290 nan 0.000 0.533 243 D N 0.653 121.047 120.400 -0.010 0.000 2.450 243 D HA 0.190 4.831 4.640 0.001 0.000 0.247 243 D C 1.360 177.641 176.300 -0.033 0.000 1.162 243 D CA 0.164 54.149 54.000 -0.026 0.000 0.879 243 D CB 0.636 41.422 40.800 -0.024 0.000 1.163 243 D HN 0.452 nan 8.370 nan 0.000 0.472 244 E N 2.716 122.895 120.200 -0.034 0.000 2.209 244 E HA -0.136 4.215 4.350 0.001 0.000 0.196 244 E C 1.563 178.133 176.600 -0.052 0.000 0.993 244 E CA 0.768 57.146 56.400 -0.037 0.000 0.819 244 E CB 0.126 29.805 29.700 -0.034 0.000 0.745 244 E HN 0.583 nan 8.360 nan 0.000 0.477 245 L N 0.514 121.701 121.223 -0.060 0.000 2.591 245 L HA 0.015 4.356 4.340 0.001 0.000 0.228 245 L C 1.867 178.666 176.870 -0.119 0.000 1.133 245 L CA -0.080 54.710 54.840 -0.083 0.000 0.880 245 L CB -0.104 41.908 42.059 -0.078 0.000 1.033 245 L HN 0.252 nan 8.230 nan 0.000 0.450 246 L N 0.026 121.183 121.223 -0.111 0.000 2.079 246 L HA -0.231 4.110 4.340 0.001 0.000 0.210 246 L C 1.436 178.203 176.870 -0.172 0.000 1.081 246 L CA 1.374 56.116 54.840 -0.164 0.000 0.752 246 L CB -0.274 41.716 42.059 -0.115 0.000 0.896 246 L HN 0.278 nan 8.230 nan 0.000 0.433 247 D N -0.352 119.979 120.400 -0.115 0.000 2.427 247 D HA 0.027 4.668 4.640 0.001 0.000 0.224 247 D C 0.689 176.937 176.300 -0.088 0.000 1.157 247 D CA -0.074 53.872 54.000 -0.090 0.000 0.828 247 D CB 0.297 41.066 40.800 -0.053 0.000 0.974 247 D HN 0.293 nan 8.370 nan 0.000 0.498 248 R N -0.477 119.944 120.500 -0.132 0.000 2.635 248 R HA 0.278 4.619 4.340 0.001 0.000 0.393 248 R C -0.756 175.404 176.300 -0.232 0.000 1.070 248 R CA -0.713 55.296 56.100 -0.153 0.000 1.118 248 R CB -0.464 29.775 30.300 -0.102 0.000 1.341 248 R HN -0.173 nan 8.270 nan 0.000 0.628 249 D N 1.344 121.561 120.400 -0.305 0.000 2.425 249 D HA -0.011 4.630 4.640 0.001 0.000 0.247 249 D C 1.244 177.223 176.300 -0.534 0.000 1.147 249 D CA 0.299 54.081 54.000 -0.363 0.000 0.879 249 D CB 1.509 42.069 40.800 -0.400 0.000 1.179 249 D HN 0.353 nan 8.370 nan 0.000 0.456 250 S N 1.840 117.307 115.700 -0.390 0.000 2.447 250 S HA -0.139 4.332 4.470 0.001 0.000 0.233 250 S C 1.531 175.828 174.600 -0.504 0.000 1.006 250 S CA 0.888 58.853 58.200 -0.391 0.000 0.957 250 S CB -0.275 62.819 63.200 -0.175 0.000 0.773 250 S HN 0.506 nan 8.310 nan 0.000 0.507 251 V N -3.993 115.670 119.914 -0.419 0.000 3.276 251 V HA 0.508 4.628 4.120 0.001 0.000 0.319 251 V C 0.203 176.236 176.094 -0.102 0.000 1.427 251 V CA -0.828 61.353 62.300 -0.199 0.000 1.102 251 V CB -1.638 30.179 31.823 -0.011 0.000 1.020 251 V HN 0.260 nan 8.190 nan 0.000 0.456 252 F N 0.876 120.767 119.950 -0.097 0.000 3.091 252 F HA -0.193 4.335 4.527 0.001 0.000 0.288 252 F C 1.703 177.403 175.800 -0.167 0.000 0.907 252 F CA 0.752 58.675 58.000 -0.129 0.000 1.028 252 F CB -1.903 37.047 39.000 -0.085 0.000 1.022 252 F HN 0.335 nan 8.300 nan 0.000 0.665 253 G N -0.481 108.215 108.800 -0.173 0.000 2.572 253 G HA2 0.159 4.120 3.960 0.001 0.000 0.216 253 G HA3 0.159 4.120 3.960 0.001 0.000 0.216 253 G C 0.588 175.338 174.900 -0.249 0.000 1.133 253 G CA 0.581 45.544 45.100 -0.229 0.000 0.791 253 G HN 0.269 nan 8.290 nan 0.000 0.538 254 V N 1.752 121.347 119.914 -0.533 0.000 2.555 254 V HA 0.306 4.426 4.120 0.001 0.000 0.286 254 V C -0.233 175.709 176.094 -0.254 0.000 1.044 254 V CA -0.268 61.575 62.300 -0.763 0.000 1.026 254 V CB 1.307 32.601 31.823 -0.882 0.000 0.981 254 V HN 0.078 nan 8.190 nan 0.000 0.480 255 K N 2.926 123.262 120.400 -0.106 0.000 2.318 255 K HA 0.394 4.715 4.320 0.001 0.000 0.249 255 K C 0.369 176.965 176.600 -0.007 0.000 0.942 255 K CA -0.821 55.452 56.287 -0.023 0.000 0.808 255 K CB 1.796 34.322 32.500 0.042 0.000 1.189 255 K HN 0.465 nan 8.250 nan 0.000 0.428 256 D N 0.700 121.095 120.400 -0.008 0.000 2.133 256 D HA -0.175 4.465 4.640 0.001 0.000 0.195 256 D C 1.477 177.802 176.300 0.042 0.000 0.997 256 D CA 1.897 55.902 54.000 0.008 0.000 0.840 256 D CB 0.030 40.834 40.800 0.005 0.000 0.947 256 D HN 0.607 nan 8.370 nan 0.000 0.452 257 S N -0.430 115.302 115.700 0.053 0.000 2.474 257 S HA -0.050 4.421 4.470 0.001 0.000 0.235 257 S C 1.818 176.478 174.600 0.100 0.000 0.997 257 S CA 0.424 58.667 58.200 0.072 0.000 0.949 257 S CB -0.306 62.936 63.200 0.070 0.000 0.766 257 S HN 0.266 nan 8.310 nan 0.000 0.517 258 L N 1.338 122.634 121.223 0.121 0.000 2.640 258 L HA 0.339 4.679 4.340 0.001 0.000 0.230 258 L C -0.187 176.786 176.870 0.171 0.000 1.123 258 L CA -0.266 54.654 54.840 0.134 0.000 0.900 258 L CB 0.419 42.614 42.059 0.227 0.000 1.146 258 L HN 0.137 nan 8.230 nan 0.000 0.484 259 V N 1.792 121.806 119.914 0.166 0.000 2.488 259 V HA 0.189 4.310 4.120 0.001 0.000 0.277 259 V C 0.177 176.352 176.094 0.134 0.000 1.046 259 V CA -0.138 62.268 62.300 0.176 0.000 0.986 259 V CB 0.735 32.627 31.823 0.116 0.000 0.989 259 V HN 0.120 nan 8.190 nan 0.000 0.475 260 K N 2.489 122.998 120.400 0.182 0.000 2.340 260 K HA 0.490 4.811 4.320 0.001 0.000 0.244 260 K C -0.327 176.410 176.600 0.228 0.000 0.973 260 K CA -0.640 55.731 56.287 0.139 0.000 0.828 260 K CB 2.081 34.595 32.500 0.023 0.000 1.226 260 K HN 0.516 nan 8.250 nan 0.000 0.437 261 S N 1.702 117.463 115.700 0.101 0.000 2.399 261 S HA 0.386 4.857 4.470 0.001 0.000 0.301 261 S C -0.923 173.724 174.600 0.078 0.000 1.093 261 S CA -0.584 57.688 58.200 0.119 0.000 1.077 261 S CB -0.544 62.685 63.200 0.048 0.000 0.980 261 S HN 0.317 nan 8.310 nan 0.000 0.494 262 F N 3.929 123.889 119.950 0.017 0.000 2.368 262 F HA 0.343 4.871 4.527 0.002 0.000 0.362 262 F C 0.956 176.758 175.800 0.004 0.000 1.137 262 F CA -0.553 57.459 58.000 0.022 0.000 1.161 262 F CB 0.849 39.869 39.000 0.032 0.000 1.265 262 F HN 0.507 nan 8.300 nan 0.000 0.530 263 E N 3.097 123.349 120.200 0.087 0.000 2.115 263 E HA 0.428 4.779 4.350 0.001 0.000 0.282 263 E C 0.378 176.954 176.600 -0.040 0.000 0.987 263 E CA -0.565 55.843 56.400 0.013 0.000 0.797 263 E CB 0.985 30.663 29.700 -0.037 0.000 1.086 263 E HN 0.657 nan 8.360 nan 0.000 0.397 264 R N 2.447 122.921 120.500 -0.042 0.000 2.438 264 R HA 0.028 4.369 4.340 0.001 0.000 0.287 264 R C 0.744 176.910 176.300 -0.224 0.000 1.077 264 R CA -0.111 55.924 56.100 -0.108 0.000 1.034 264 R CB 0.022 30.292 30.300 -0.051 0.000 0.993 264 R HN 0.479 nan 8.270 nan 0.000 0.459 265 Q N 1.014 120.561 119.800 -0.422 0.000 2.107 265 Q HA 0.269 4.610 4.340 0.001 0.000 0.195 265 Q C -0.247 175.576 176.000 -0.295 0.000 0.964 265 Q CA 1.819 57.302 55.803 -0.533 0.000 0.833 265 Q CB -1.306 26.697 28.738 -1.225 0.000 0.910 265 Q HN 1.201 nan 8.270 nan 0.000 0.465 270 P HA 0.545 nan 4.420 nan 0.000 0.290 270 P C 0.027 177.437 177.300 0.182 0.000 1.276 270 P CA 0.072 63.270 63.100 0.164 0.000 0.808 270 P CB 1.230 32.973 31.700 0.071 0.000 0.966 271 T N 4.644 119.186 114.554 -0.020 0.000 2.901 271 T HA 0.258 4.609 4.350 0.001 0.000 0.301 271 T C -2.175 172.336 174.700 -0.314 0.000 1.012 271 T CA -0.684 61.214 62.100 -0.336 0.000 1.135 271 T CB -0.273 68.330 68.868 -0.442 0.000 0.936 271 T HN 0.297 nan 8.240 nan 0.000 0.539 272 P HA 0.267 nan 4.420 nan 0.000 0.266 272 P C 0.850 177.824 177.300 -0.543 0.000 1.215 272 P CA 0.294 62.982 63.100 -0.688 0.000 0.763 272 P CB 0.304 31.088 31.700 -1.526 0.000 0.806 273 G N 2.444 111.081 108.800 -0.271 0.000 2.162 273 G HA2 0.023 3.984 3.960 0.001 0.000 0.260 273 G HA3 0.023 3.984 3.960 0.001 0.000 0.260 273 G C 0.593 175.452 174.900 -0.069 0.000 0.976 273 G CA 0.297 45.326 45.100 -0.117 0.000 0.655 273 G HN 1.013 nan 8.290 nan 0.000 0.533 277 I N 0.257 120.670 120.570 -0.261 0.000 3.264 277 I HA 0.693 4.863 4.170 0.001 0.000 0.227 277 I C 0.628 176.635 176.117 -0.183 0.000 1.290 277 I CA 1.038 62.229 61.300 -0.183 0.000 0.734 277 I CB 0.264 nan 38.000 nan 0.000 1.745 277 I HN 0.781 nan 8.210 nan 0.000 0.908 278 D N -2.989 117.352 120.400 -0.098 0.000 3.158 278 D HA 0.687 5.328 4.640 0.001 0.000 0.314 278 D C -0.126 176.188 176.300 0.023 0.000 1.308 278 D CA 0.749 54.734 54.000 -0.024 0.000 1.001 278 D CB 1.713 42.528 40.800 0.024 0.000 1.389 278 D HN 1.818 nan 8.370 nan 0.000 0.595 279 G N -0.310 108.536 108.800 0.077 0.000 2.592 279 G HA2 0.013 3.974 3.960 0.001 0.000 0.684 279 G HA3 0.013 3.974 3.960 0.001 0.000 0.684 279 G C -2.773 172.234 174.900 0.178 0.000 1.291 279 G CA -1.000 44.155 45.100 0.092 0.000 0.891 279 G HN 0.416 nan 8.290 nan 0.000 0.544 280 P HA 0.542 nan 4.420 nan 0.000 0.272 280 P C -0.157 177.324 177.300 0.301 0.000 1.223 280 P CA 0.033 63.228 63.100 0.158 0.000 0.784 280 P CB 0.373 32.119 31.700 0.077 0.000 0.923 281 W N -0.836 120.521 121.300 0.094 0.000 3.213 281 W HA 0.608 5.268 4.660 0.001 0.000 0.318 281 W C -1.645 174.985 176.519 0.186 0.000 1.248 281 W CA -0.823 56.620 57.345 0.163 0.000 1.187 281 W CB 0.390 29.977 29.460 0.211 0.000 1.403 281 W HN 0.121 nan 8.180 nan 0.000 0.556 282 S N 1.363 117.281 115.700 0.363 0.000 2.664 282 S HA 0.806 5.277 4.470 0.001 0.000 0.304 282 S C -0.588 174.215 174.600 0.339 0.000 1.099 282 S CA -0.947 57.365 58.200 0.186 0.000 1.003 282 S CB 2.326 65.685 63.200 0.264 0.000 1.092 282 S HN 0.506 nan 8.310 nan 0.000 0.525 283 R N -0.383 120.202 120.500 0.142 0.000 2.725 283 R HA 0.870 5.211 4.340 0.001 0.000 0.277 283 R C -1.899 174.353 176.300 -0.080 0.000 0.987 283 R CA -0.773 55.426 56.100 0.166 0.000 0.901 283 R CB 1.491 31.964 30.300 0.288 0.000 1.207 283 R HN 0.417 nan 8.270 nan 0.000 0.463 284 V N 1.912 121.691 119.914 -0.225 0.000 2.841 284 V HA 0.555 4.676 4.120 0.001 0.000 0.310 284 V C -1.205 174.709 176.094 -0.300 0.000 1.090 284 V CA -1.012 61.023 62.300 -0.440 0.000 0.930 284 V CB 2.184 33.334 31.823 -1.122 0.000 1.014 284 V HN 0.885 nan 8.190 nan 0.000 0.425 285 R N 4.932 125.306 120.500 -0.210 0.000 2.265 285 R HA 0.554 4.895 4.340 0.001 0.000 0.319 285 R C -1.761 174.529 176.300 -0.018 0.000 1.006 285 R CA -0.373 55.644 56.100 -0.139 0.000 0.880 285 R CB 1.143 31.390 30.300 -0.088 0.000 1.077 285 R HN 0.602 nan 8.270 nan 0.000 0.454 286 F N 4.803 124.628 119.950 -0.208 0.000 2.577 286 F HA 0.382 4.910 4.527 0.002 0.000 0.344 286 F C -1.372 174.391 175.800 -0.063 0.000 1.145 286 F CA -1.551 56.367 58.000 -0.137 0.000 0.996 286 F CB 1.173 40.069 39.000 -0.173 0.000 1.248 286 F HN 0.539 nan 8.300 nan 0.000 0.447 287 D N 7.087 127.389 120.400 -0.162 0.000 2.249 287 D HA 0.378 5.018 4.640 0.001 0.000 0.246 287 D C 0.050 176.051 176.300 -0.497 0.000 1.114 287 D CA 0.230 54.070 54.000 -0.266 0.000 0.854 287 D CB 1.984 42.717 40.800 -0.112 0.000 1.132 287 D HN 0.425 nan 8.370 nan 0.000 0.461 288 I N 1.735 121.991 120.570 -0.523 0.000 2.377 288 I HA 0.281 4.452 4.170 0.001 0.000 0.293 288 I C -0.285 175.693 176.117 -0.232 0.000 0.987 288 I CA -0.908 60.074 61.300 -0.529 0.000 1.185 288 I CB 1.816 39.442 38.000 -0.625 0.000 1.341 288 I HN -0.093 nan 8.210 nan 0.000 0.455 289 V N 7.299 127.123 119.914 -0.149 0.000 2.444 289 V HA 0.448 4.569 4.120 0.001 0.000 0.294 289 V C -0.207 175.863 176.094 -0.039 0.000 1.022 289 V CA -0.550 61.709 62.300 -0.068 0.000 0.850 289 V CB 1.860 33.665 31.823 -0.030 0.000 0.992 289 V HN 0.477 nan 8.190 nan 0.000 0.426 290 L N 4.183 125.388 121.223 -0.031 0.000 2.313 290 L HA 0.797 5.138 4.340 0.001 0.000 0.283 290 L C 0.651 177.513 176.870 -0.013 0.000 1.013 290 L CA -0.499 54.326 54.840 -0.025 0.000 0.816 290 L CB 1.753 43.791 42.059 -0.034 0.000 1.236 290 L HN 0.752 nan 8.230 nan 0.000 0.419 291 A N 4.999 127.802 122.820 -0.029 0.000 2.346 291 A HA 0.609 4.930 4.320 0.001 0.000 0.252 291 A C -2.396 175.101 177.584 -0.144 0.000 1.089 291 A CA -1.180 50.797 52.037 -0.100 0.000 0.797 291 A CB -0.256 18.631 19.000 -0.187 0.000 1.047 291 A HN 0.438 nan 8.150 nan 0.000 0.494 292 P HA 0.327 nan 4.420 nan 0.000 0.271 292 P C 0.048 177.263 177.300 -0.142 0.000 1.218 292 P CA 0.261 63.274 63.100 -0.145 0.000 0.780 292 P CB 0.658 32.277 31.700 -0.135 0.000 0.901 293 A N 0.000 122.771 122.820 -0.081 0.000 2.254 293 A HA 0.000 4.321 4.320 0.001 0.000 0.244 293 A CA 0.000 52.000 52.037 -0.061 0.000 0.836 293 A CB 0.000 18.979 19.000 -0.036 0.000 0.831 293 A HN 0.000 nan 8.150 nan 0.000 0.486