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 3gx0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIDLYFAPTP NGHKITLFLE EAELDYRLIK VDLGKGGQFR PEFLRISPNN DATA SEQUENCE KIPAIVDHSP ADGGEPLSLF ESGAILLYLA EKTGLFLSHE TRERAATLQW DATA SEQUENCE LFWQVGGLGP MLGQNHHFNH AAPQTIPYAI ERYQVETQRL YHVLNKRLEN DATA SEQUENCE SPWLGGENYS IADIACWPWV NAWTRQRIDL AMYPAVKNWH ERIRSRPATG DATA SEQUENCE QALL 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 0.000 176.460 176.300 0.267 0.000 1.140 1 M CA 0.000 55.407 55.300 0.179 0.000 0.988 1 M CB 0.000 32.670 32.600 0.117 0.000 1.302 2 I N 3.991 124.717 120.570 0.261 0.000 2.331 2 I HA 0.364 4.533 4.170 -0.002 0.000 0.292 2 I C -0.382 175.902 176.117 0.280 0.000 0.998 2 I CA -0.290 61.166 61.300 0.260 0.000 1.267 2 I CB 1.178 39.316 38.000 0.232 0.000 1.386 2 I HN 0.625 nan 8.210 nan 0.000 0.476 3 D N 6.046 126.610 120.400 0.273 0.000 2.277 3 D HA 0.297 4.936 4.640 -0.002 0.000 0.249 3 D C -0.260 176.170 176.300 0.216 0.000 1.134 3 D CA -0.246 53.884 54.000 0.217 0.000 0.863 3 D CB 2.134 43.073 40.800 0.232 0.000 1.143 3 D HN 0.228 nan 8.370 nan 0.000 0.458 4 L N 4.019 125.341 121.223 0.164 0.000 2.265 4 L HA 0.285 4.624 4.340 -0.002 0.000 0.289 4 L C -1.395 175.565 176.870 0.150 0.000 1.033 4 L CA -0.634 54.329 54.840 0.205 0.000 0.814 4 L CB 0.344 42.503 42.059 0.167 0.000 1.203 4 L HN 0.174 nan 8.230 nan 0.000 0.423 5 Y N 6.053 126.492 120.300 0.231 0.000 2.393 5 Y HA 0.417 4.967 4.550 -0.002 0.000 0.338 5 Y C -0.355 175.694 175.900 0.248 0.000 1.029 5 Y CA 0.350 58.596 58.100 0.243 0.000 1.239 5 Y CB 0.593 39.270 38.460 0.361 0.000 1.170 5 Y HN 0.588 nan 8.280 nan 0.000 0.515 6 F N 2.421 122.414 119.950 0.072 0.000 2.581 6 F HA 0.829 5.355 4.527 -0.001 0.000 0.311 6 F C -1.314 174.457 175.800 -0.049 0.000 1.113 6 F CA -0.960 57.048 58.000 0.012 0.000 0.935 6 F CB 1.264 40.272 39.000 0.014 0.000 1.232 6 F HN 0.471 nan 8.300 nan 0.000 0.445 7 A N 5.070 127.341 122.820 -0.915 0.000 2.454 7 A HA 0.856 5.175 4.320 -0.002 0.000 0.302 7 A C -3.055 173.695 177.584 -1.390 0.000 1.079 7 A CA -1.988 49.549 52.037 -0.834 0.000 0.731 7 A CB 1.659 20.391 19.000 -0.447 0.000 1.299 7 A HN 0.422 nan 8.150 nan 0.000 0.413 8 P HA 0.321 nan 4.420 nan 0.000 0.277 8 P C -0.379 176.586 177.300 -0.557 0.000 1.354 8 P CA 0.398 63.096 63.100 -0.669 0.000 0.891 8 P CB 0.410 32.046 31.700 -0.107 0.000 1.058 9 T N 0.431 114.530 114.554 -0.758 0.000 2.792 9 T HA 0.456 4.805 4.350 -0.002 0.000 0.303 9 T C -2.554 171.887 174.700 -0.432 0.000 1.310 9 T CA -2.162 59.661 62.100 -0.461 0.000 1.007 9 T CB 1.296 69.934 68.868 -0.383 0.000 1.335 9 T HN -0.193 nan 8.240 nan 0.000 0.504 10 P HA -0.047 nan 4.420 nan 0.000 0.215 10 P C 1.319 178.454 177.300 -0.275 0.000 1.153 10 P CA 1.055 63.871 63.100 -0.473 0.000 0.853 10 P CB -0.019 30.844 31.700 -1.396 0.000 0.788 11 N N -0.699 117.859 118.700 -0.237 0.000 2.216 11 N HA -0.063 4.676 4.740 -0.002 0.000 0.183 11 N C 1.997 177.517 175.510 0.018 0.000 1.017 11 N CA 1.597 54.646 53.050 -0.002 0.000 0.861 11 N CB -1.085 37.451 38.487 0.081 0.000 0.986 11 N HN 0.158 nan 8.380 nan 0.000 0.428 12 G N 0.135 108.867 108.800 -0.113 0.000 2.402 12 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.216 12 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.216 12 G C 1.193 176.254 174.900 0.268 0.000 1.162 12 G CA 0.642 45.724 45.100 -0.030 0.000 0.777 12 G HN 0.468 nan 8.290 nan 0.000 0.539 13 H N 0.267 119.490 119.070 0.254 0.000 2.489 13 H HA 0.051 4.606 4.556 -0.002 0.000 0.293 13 H C 2.549 177.999 175.328 0.204 0.000 1.066 13 H CA 0.953 57.167 56.048 0.278 0.000 1.305 13 H CB 0.202 30.097 29.762 0.222 0.000 1.386 13 H HN 0.301 nan 8.280 nan 0.000 0.551 14 K N 0.223 120.788 120.400 0.276 0.000 2.103 14 K HA -0.130 4.189 4.320 -0.002 0.000 0.207 14 K C 1.611 178.315 176.600 0.174 0.000 1.048 14 K CA 1.122 57.543 56.287 0.222 0.000 0.930 14 K CB 0.156 32.771 32.500 0.191 0.000 0.716 14 K HN 0.260 nan 8.250 nan 0.000 0.444 15 I N 1.135 121.802 120.570 0.161 0.000 2.333 15 I HA -0.168 4.001 4.170 -0.002 0.000 0.246 15 I C 2.596 178.724 176.117 0.018 0.000 1.106 15 I CA 1.535 62.895 61.300 0.099 0.000 1.411 15 I CB -1.918 36.136 38.000 0.091 0.000 1.082 15 I HN 0.273 nan 8.210 nan 0.000 0.420 16 T N 0.170 114.735 114.554 0.019 0.000 2.720 16 T HA -0.160 4.189 4.350 -0.002 0.000 0.268 16 T C 2.134 176.791 174.700 -0.073 0.000 1.037 16 T CA 1.041 63.073 62.100 -0.113 0.000 1.144 16 T CB -0.883 67.969 68.868 -0.027 0.000 0.864 16 T HN 0.208 nan 8.240 nan 0.000 0.444 17 L N -0.416 120.816 121.223 0.015 0.000 1.978 17 L HA -0.073 4.266 4.340 -0.002 0.000 0.218 17 L C 2.525 179.326 176.870 -0.115 0.000 1.075 17 L CA 2.304 57.113 54.840 -0.052 0.000 0.767 17 L CB -0.652 41.405 42.059 -0.004 0.000 0.890 17 L HN 0.242 nan 8.230 nan 0.000 0.434 18 F N 0.259 120.105 119.950 -0.173 0.000 2.095 18 F HA -0.261 4.266 4.527 -0.001 0.000 0.298 18 F C 2.297 177.990 175.800 -0.178 0.000 1.104 18 F CA 1.558 59.431 58.000 -0.213 0.000 1.232 18 F CB -0.169 38.754 39.000 -0.129 0.000 0.987 18 F HN -0.084 nan 8.300 nan 0.000 0.475 19 L N -0.086 121.121 121.223 -0.027 0.000 2.046 19 L HA -0.198 4.141 4.340 -0.002 0.000 0.208 19 L C 2.560 179.347 176.870 -0.138 0.000 1.077 19 L CA 1.254 56.012 54.840 -0.137 0.000 0.747 19 L CB -0.697 41.003 42.059 -0.599 0.000 0.896 19 L HN 0.119 nan 8.230 nan 0.000 0.432 20 E N -0.027 120.091 120.200 -0.137 0.000 2.047 20 E HA -0.190 4.159 4.350 -0.002 0.000 0.191 20 E C 2.106 178.625 176.600 -0.136 0.000 0.987 20 E CA 0.971 57.335 56.400 -0.060 0.000 0.799 20 E CB -0.162 29.506 29.700 -0.053 0.000 0.752 20 E HN 0.466 nan 8.360 nan 0.000 0.449 21 E N 0.642 120.678 120.200 -0.274 0.000 2.085 21 E HA -0.135 4.214 4.350 -0.002 0.000 0.194 21 E C 1.882 178.387 176.600 -0.157 0.000 0.994 21 E CA 1.120 57.323 56.400 -0.328 0.000 0.801 21 E CB -0.136 29.094 29.700 -0.783 0.000 0.743 21 E HN 0.179 nan 8.360 nan 0.000 0.453 22 A N 0.428 123.069 122.820 -0.299 0.000 2.169 22 A HA -0.067 4.252 4.320 -0.002 0.000 0.212 22 A C 0.443 178.007 177.584 -0.034 0.000 1.153 22 A CA 0.485 52.438 52.037 -0.140 0.000 0.756 22 A CB -0.186 18.608 19.000 -0.344 0.000 0.813 22 A HN 0.277 nan 8.150 nan 0.000 0.471 23 E N -1.462 118.724 120.200 -0.024 0.000 2.416 23 E HA -0.160 4.189 4.350 -0.002 0.000 0.249 23 E C -0.856 175.781 176.600 0.062 0.000 1.124 23 E CA 0.261 56.675 56.400 0.023 0.000 0.732 23 E CB -1.847 27.860 29.700 0.011 0.000 1.286 23 E HN 0.618 nan 8.360 nan 0.000 0.394 24 L N 1.176 122.460 121.223 0.100 0.000 2.307 24 L HA 0.260 4.599 4.340 -0.002 0.000 0.282 24 L C 0.625 177.633 176.870 0.230 0.000 1.051 24 L CA -0.889 54.040 54.840 0.148 0.000 0.804 24 L CB 0.783 42.943 42.059 0.168 0.000 1.197 24 L HN 0.001 nan 8.230 nan 0.000 0.431 25 D N 2.830 123.334 120.400 0.173 0.000 2.458 25 D HA 0.220 4.859 4.640 -0.002 0.000 0.243 25 D C -0.754 175.708 176.300 0.270 0.000 1.146 25 D CA 0.776 54.871 54.000 0.158 0.000 0.877 25 D CB 0.529 41.380 40.800 0.085 0.000 1.176 25 D HN 0.318 nan 8.370 nan 0.000 0.461 26 Y N -1.182 119.138 120.300 0.034 0.000 2.624 26 Y HA 0.523 5.072 4.550 -0.002 0.000 0.334 26 Y C -1.017 174.884 175.900 0.002 0.000 1.155 26 Y CA -1.468 56.655 58.100 0.038 0.000 1.046 26 Y CB 1.217 39.703 38.460 0.045 0.000 1.316 26 Y HN 0.343 nan 8.280 nan 0.000 0.457 27 R N 2.344 122.855 120.500 0.019 0.000 2.854 27 R HA 0.796 5.135 4.340 -0.002 0.000 0.271 27 R C -1.755 174.563 176.300 0.030 0.000 0.996 27 R CA -1.061 54.980 56.100 -0.099 0.000 0.961 27 R CB 2.140 32.393 30.300 -0.078 0.000 1.182 27 R HN 0.805 nan 8.270 nan 0.000 0.479 28 L N 2.755 123.948 121.223 -0.052 0.000 2.264 28 L HA 0.418 4.757 4.340 -0.002 0.000 0.289 28 L C -0.250 176.573 176.870 -0.078 0.000 1.044 28 L CA -0.647 54.166 54.840 -0.046 0.000 0.807 28 L CB 1.174 43.162 42.059 -0.119 0.000 1.192 28 L HN 0.505 nan 8.230 nan 0.000 0.425 29 I N 4.943 125.423 120.570 -0.150 0.000 2.310 29 I HA 0.154 4.323 4.170 -0.002 0.000 0.287 29 I C 0.054 176.107 176.117 -0.108 0.000 1.073 29 I CA -0.864 60.296 61.300 -0.233 0.000 1.216 29 I CB 0.510 38.138 38.000 -0.620 0.000 1.415 29 I HN 0.433 nan 8.210 nan 0.000 0.480 30 K N 5.100 125.498 120.400 -0.003 0.000 2.491 30 K HA 0.100 4.419 4.320 -0.002 0.000 0.279 30 K C -0.366 176.219 176.600 -0.024 0.000 1.026 30 K CA 0.100 56.413 56.287 0.044 0.000 1.070 30 K CB 0.850 33.376 32.500 0.042 0.000 0.887 30 K HN 0.273 nan 8.250 nan 0.000 0.481 31 V N 3.260 123.136 119.914 -0.063 0.000 2.417 31 V HA 0.057 4.176 4.120 -0.002 0.000 0.291 31 V C 0.087 176.080 176.094 -0.168 0.000 1.024 31 V CA -0.871 61.324 62.300 -0.174 0.000 0.861 31 V CB 1.689 33.299 31.823 -0.355 0.000 0.985 31 V HN 0.583 nan 8.190 nan 0.000 0.436 32 D N 4.289 124.603 120.400 -0.142 0.000 2.380 32 D HA 0.304 4.943 4.640 -0.002 0.000 0.230 32 D C 0.752 176.983 176.300 -0.116 0.000 1.154 32 D CA -0.062 53.876 54.000 -0.104 0.000 0.859 32 D CB 1.414 42.178 40.800 -0.059 0.000 1.045 32 D HN 0.439 nan 8.370 nan 0.000 0.495 33 L N 2.559 123.709 121.223 -0.122 0.000 2.270 33 L HA 0.147 4.486 4.340 -0.002 0.000 0.210 33 L C 2.339 179.181 176.870 -0.047 0.000 1.104 33 L CA 0.523 55.292 54.840 -0.119 0.000 0.804 33 L CB 0.086 42.062 42.059 -0.138 0.000 0.937 33 L HN 0.422 nan 8.230 nan 0.000 0.450 34 G N 0.047 108.827 108.800 -0.035 0.000 2.598 34 G HA2 -0.134 3.825 3.960 -0.002 0.000 0.215 34 G HA3 -0.134 3.825 3.960 -0.002 0.000 0.215 34 G C 1.366 176.273 174.900 0.012 0.000 1.131 34 G CA 0.196 45.293 45.100 -0.005 0.000 0.785 34 G HN 0.290 nan 8.290 nan 0.000 0.539 35 K N -0.216 120.187 120.400 0.005 0.000 2.478 35 K HA 0.307 4.626 4.320 -0.002 0.000 0.205 35 K C 1.198 177.828 176.600 0.049 0.000 1.033 35 K CA 0.155 56.454 56.287 0.020 0.000 1.091 35 K CB 0.951 33.453 32.500 0.004 0.000 0.844 35 K HN 0.184 nan 8.250 nan 0.000 0.507 36 G N 1.324 110.173 108.800 0.081 0.000 2.179 36 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.257 36 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.257 36 G C 0.911 175.862 174.900 0.085 0.000 1.010 36 G CA 0.247 45.472 45.100 0.208 0.000 0.736 36 G HN 0.471 nan 8.290 nan 0.000 0.513 37 G N 0.514 109.280 108.800 -0.057 0.000 2.507 37 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.221 37 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.221 37 G C 1.666 176.394 174.900 -0.287 0.000 1.119 37 G CA 1.680 46.693 45.100 -0.146 0.000 0.751 37 G HN 0.979 nan 8.290 nan 0.000 0.574 38 Q N -0.324 119.214 119.800 -0.437 0.000 2.472 38 Q HA 0.083 4.422 4.340 -0.002 0.000 0.208 38 Q C 1.267 177.041 176.000 -0.377 0.000 0.958 38 Q CA 0.573 56.043 55.803 -0.556 0.000 0.932 38 Q CB -0.313 28.051 28.738 -0.623 0.000 1.007 38 Q HN 0.523 nan 8.270 nan 0.000 0.508 39 F N 1.039 121.026 119.950 0.062 0.000 2.695 39 F HA 0.350 4.876 4.527 -0.002 0.000 0.303 39 F C 0.642 176.483 175.800 0.068 0.000 1.091 39 F CA -0.710 57.330 58.000 0.066 0.000 1.300 39 F CB 0.288 39.301 39.000 0.021 0.000 1.071 39 F HN -0.165 nan 8.300 nan 0.000 0.578 40 R N 2.096 122.709 120.500 0.188 0.000 2.502 40 R HA -0.010 4.329 4.340 -0.002 0.000 0.292 40 R C -1.609 174.782 176.300 0.151 0.000 0.998 40 R CA -0.918 55.271 56.100 0.148 0.000 1.056 40 R CB -0.120 30.248 30.300 0.114 0.000 0.939 40 R HN -0.005 nan 8.270 nan 0.000 0.411 41 P HA -0.229 nan 4.420 nan 0.000 0.216 41 P C 0.658 177.981 177.300 0.038 0.000 1.150 41 P CA 1.305 64.442 63.100 0.062 0.000 0.843 41 P CB 0.162 31.889 31.700 0.044 0.000 0.787 42 E N -1.623 118.614 120.200 0.061 0.000 2.481 42 E HA -0.100 4.249 4.350 -0.002 0.000 0.195 42 E C 1.549 178.172 176.600 0.039 0.000 1.047 42 E CA 0.476 56.901 56.400 0.042 0.000 0.867 42 E CB -0.882 28.858 29.700 0.067 0.000 0.858 42 E HN 0.287 nan 8.360 nan 0.000 0.513 43 F N 1.505 121.406 119.950 -0.082 0.000 2.317 43 F HA 0.198 4.724 4.527 -0.002 0.000 0.293 43 F C 1.909 177.593 175.800 -0.193 0.000 1.085 43 F CA 0.334 58.234 58.000 -0.167 0.000 1.390 43 F CB -0.018 38.908 39.000 -0.123 0.000 1.077 43 F HN -0.135 nan 8.300 nan 0.000 0.517 44 L N -0.074 121.036 121.223 -0.188 0.000 2.275 44 L HA -0.141 4.198 4.340 -0.002 0.000 0.215 44 L C 2.331 179.020 176.870 -0.302 0.000 1.119 44 L CA 0.643 55.320 54.840 -0.272 0.000 0.790 44 L CB -0.479 41.535 42.059 -0.076 0.000 0.919 44 L HN 0.022 nan 8.230 nan 0.000 0.443 45 R N 0.249 120.610 120.500 -0.232 0.000 2.115 45 R HA 0.007 4.346 4.340 -0.002 0.000 0.226 45 R C 2.018 178.163 176.300 -0.259 0.000 1.100 45 R CA 1.221 57.207 56.100 -0.190 0.000 0.980 45 R CB -0.369 29.865 30.300 -0.111 0.000 0.875 45 R HN 0.284 nan 8.270 nan 0.000 0.445 46 I N -1.350 118.983 120.570 -0.395 0.000 2.333 46 I HA -0.061 4.108 4.170 -0.002 0.000 0.246 46 I C 0.520 176.339 176.117 -0.497 0.000 1.106 46 I CA 0.895 61.926 61.300 -0.448 0.000 1.411 46 I CB 0.119 37.751 38.000 -0.614 0.000 1.082 46 I HN -0.039 nan 8.210 nan 0.000 0.420 47 S N 0.308 115.512 115.700 -0.827 0.000 2.279 47 S HA 0.337 4.806 4.470 -0.002 0.000 0.176 47 S C -2.061 171.985 174.600 -0.923 0.000 1.554 47 S CA -1.302 56.332 58.200 -0.944 0.000 1.242 47 S CB 0.538 63.040 63.200 -1.162 0.000 1.163 47 S HN -0.148 nan 8.310 nan 0.000 0.449 48 P HA -0.008 nan 4.420 nan 0.000 0.222 48 P C 0.929 177.935 177.300 -0.490 0.000 1.147 48 P CA 0.708 63.484 63.100 -0.540 0.000 0.790 48 P CB 0.015 31.476 31.700 -0.398 0.000 0.780 49 N N 0.788 119.038 118.700 -0.750 0.000 2.449 49 N HA -0.063 4.676 4.740 -0.002 0.000 0.191 49 N C 0.223 175.592 175.510 -0.235 0.000 1.161 49 N CA 0.142 52.945 53.050 -0.411 0.000 0.863 49 N CB -1.146 37.109 38.487 -0.386 0.000 0.980 49 N HN 0.083 nan 8.380 nan 0.000 0.458 50 N N -1.119 117.433 118.700 -0.247 0.000 2.721 50 N HA -0.257 4.482 4.740 -0.002 0.000 0.249 50 N C -1.269 174.188 175.510 -0.088 0.000 1.072 50 N CA 0.804 53.759 53.050 -0.159 0.000 0.710 50 N CB -1.721 36.635 38.487 -0.219 0.000 0.993 50 N HN 0.357 nan 8.380 nan 0.000 0.547 51 K N 0.059 120.463 120.400 0.007 0.000 2.443 51 K HA 0.647 4.966 4.320 -0.002 0.000 0.251 51 K C 0.065 176.816 176.600 0.252 0.000 0.972 51 K CA -0.944 55.392 56.287 0.081 0.000 0.833 51 K CB 1.526 34.052 32.500 0.044 0.000 1.317 51 K HN 0.211 nan 8.250 nan 0.000 0.441 52 I N -1.342 119.325 120.570 0.162 0.000 2.676 52 I HA 0.529 4.698 4.170 -0.002 0.000 0.309 52 I C -2.493 173.693 176.117 0.115 0.000 0.990 52 I CA -2.315 59.099 61.300 0.190 0.000 1.168 52 I CB 0.484 38.524 38.000 0.066 0.000 1.343 52 I HN 0.386 nan 8.210 nan 0.000 0.482 53 P HA 0.515 nan 4.420 nan 0.000 0.276 53 P C -1.181 176.263 177.300 0.240 0.000 1.244 53 P CA -0.331 62.893 63.100 0.207 0.000 0.801 53 P CB 1.273 33.084 31.700 0.184 0.000 1.006 54 A N 1.834 124.835 122.820 0.300 0.000 2.539 54 A HA 0.788 5.107 4.320 -0.002 0.000 0.296 54 A C -0.447 177.297 177.584 0.266 0.000 1.073 54 A CA -0.818 51.341 52.037 0.204 0.000 0.700 54 A CB 1.148 20.176 19.000 0.047 0.000 1.296 54 A HN 0.601 nan 8.150 nan 0.000 0.405 55 I N -1.519 119.139 120.570 0.147 0.000 2.846 55 I HA 0.877 5.046 4.170 -0.002 0.000 0.307 55 I C -1.212 174.964 176.117 0.098 0.000 1.053 55 I CA -1.237 60.174 61.300 0.186 0.000 1.050 55 I CB 2.229 40.296 38.000 0.112 0.000 1.239 55 I HN 0.236 nan 8.210 nan 0.000 0.439 56 V N 2.755 122.753 119.914 0.139 0.000 2.407 56 V HA 0.281 4.400 4.120 -0.002 0.000 0.291 56 V C -0.865 175.171 176.094 -0.097 0.000 1.018 56 V CA -0.213 62.061 62.300 -0.042 0.000 0.842 56 V CB 1.347 33.128 31.823 -0.070 0.000 0.996 56 V HN 0.772 nan 8.190 nan 0.000 0.426 57 D N 3.047 123.396 120.400 -0.085 0.000 2.347 57 D HA 0.193 4.832 4.640 -0.002 0.000 0.235 57 D C 1.025 177.304 176.300 -0.035 0.000 1.149 57 D CA -0.037 53.978 54.000 0.025 0.000 0.850 57 D CB 0.670 41.558 40.800 0.148 0.000 1.061 57 D HN 0.554 nan 8.370 nan 0.000 0.487 58 H N 1.703 120.838 119.070 0.108 0.000 2.547 58 H HA 0.080 4.635 4.556 -0.002 0.000 0.272 58 H C 0.069 175.443 175.328 0.077 0.000 0.989 58 H CA 0.425 56.523 56.048 0.084 0.000 1.214 58 H CB 0.625 30.433 29.762 0.077 0.000 1.389 58 H HN 0.213 nan 8.280 nan 0.000 0.577 59 S N 2.702 118.511 115.700 0.183 0.000 2.062 59 S HA 0.208 4.677 4.470 -0.002 0.000 0.163 59 S C -2.634 172.039 174.600 0.121 0.000 1.612 59 S CA -1.154 57.126 58.200 0.133 0.000 1.251 59 S CB 1.501 64.771 63.200 0.118 0.000 1.174 59 S HN 0.145 nan 8.310 nan 0.000 0.428 60 P HA 0.211 nan 4.420 nan 0.000 0.271 60 P C 0.770 178.126 177.300 0.094 0.000 1.216 60 P CA -0.223 62.959 63.100 0.136 0.000 0.776 60 P CB 0.848 32.618 31.700 0.118 0.000 0.881 61 A N 3.019 125.888 122.820 0.082 0.000 2.131 61 A HA -0.205 4.114 4.320 -0.002 0.000 0.220 61 A C 1.466 179.076 177.584 0.044 0.000 1.158 61 A CA 1.923 53.989 52.037 0.048 0.000 0.665 61 A CB -1.151 17.863 19.000 0.023 0.000 0.795 61 A HN 0.643 nan 8.150 nan 0.000 0.460 62 D N -1.814 118.617 120.400 0.052 0.000 2.349 62 D HA 0.211 4.850 4.640 -0.002 0.000 0.224 62 D C 1.192 177.516 176.300 0.039 0.000 1.029 62 D CA 0.781 54.805 54.000 0.041 0.000 0.879 62 D CB -0.909 39.914 40.800 0.040 0.000 0.906 62 D HN 0.722 nan 8.370 nan 0.000 0.528 63 G N -0.353 108.475 108.800 0.046 0.000 2.203 63 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.263 63 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.263 63 G C 0.666 175.591 174.900 0.042 0.000 1.012 63 G CA 0.439 45.565 45.100 0.045 0.000 0.749 63 G HN 0.791 nan 8.290 nan 0.000 0.512 64 G N -1.035 107.790 108.800 0.042 0.000 2.531 64 G HA2 0.550 4.509 3.960 -0.002 0.000 0.253 64 G HA3 0.550 4.509 3.960 -0.002 0.000 0.253 64 G C 0.279 175.204 174.900 0.042 0.000 1.439 64 G CA -0.287 44.835 45.100 0.036 0.000 1.056 64 G HN 0.318 nan 8.290 nan 0.000 0.555 65 E N 0.542 120.761 120.200 0.033 0.000 2.425 65 E HA 0.131 4.480 4.350 -0.002 0.000 0.258 65 E C -1.972 174.644 176.600 0.027 0.000 1.151 65 E CA -0.997 55.424 56.400 0.034 0.000 0.958 65 E CB -0.089 29.624 29.700 0.021 0.000 0.968 65 E HN 0.075 nan 8.360 nan 0.000 0.451 66 P HA -0.020 nan 4.420 nan 0.000 0.268 66 P C -0.563 176.698 177.300 -0.064 0.000 1.208 66 P CA -0.059 63.016 63.100 -0.041 0.000 0.777 66 P CB 0.309 31.936 31.700 -0.122 0.000 0.875 67 L N 1.048 122.219 121.223 -0.088 0.000 2.333 67 L HA 0.574 4.913 4.340 -0.002 0.000 0.280 67 L C -0.655 176.116 176.870 -0.166 0.000 1.004 67 L CA -0.250 54.522 54.840 -0.114 0.000 0.820 67 L CB 1.455 43.454 42.059 -0.100 0.000 1.247 67 L HN 0.106 nan 8.230 nan 0.000 0.416 68 S N 4.842 120.447 115.700 -0.158 0.000 2.541 68 S HA 0.837 5.306 4.470 -0.002 0.000 0.283 68 S C -0.795 173.693 174.600 -0.187 0.000 1.196 68 S CA -0.370 57.736 58.200 -0.157 0.000 1.062 68 S CB 1.194 64.311 63.200 -0.138 0.000 1.009 68 S HN 0.653 nan 8.310 nan 0.000 0.502 69 L N 3.759 124.876 121.223 -0.177 0.000 2.445 69 L HA 0.722 5.061 4.340 -0.002 0.000 0.262 69 L C -1.100 175.729 176.870 -0.068 0.000 0.974 69 L CA -0.638 54.082 54.840 -0.201 0.000 0.822 69 L CB 1.509 43.359 42.059 -0.349 0.000 1.339 69 L HN 0.674 nan 8.230 nan 0.000 0.409 70 F N 0.999 120.853 119.950 -0.160 0.000 2.631 70 F HA 0.884 5.410 4.527 -0.002 0.000 0.350 70 F C -0.684 175.067 175.800 -0.081 0.000 1.080 70 F CA -0.825 57.103 58.000 -0.120 0.000 1.026 70 F CB 1.101 40.004 39.000 -0.162 0.000 1.347 70 F HN 0.528 nan 8.300 nan 0.000 0.501 71 E N 0.411 120.635 120.200 0.041 0.000 7.468 71 E HA -0.152 4.197 4.350 -0.002 0.000 0.282 71 E C 0.752 177.318 176.600 -0.057 0.000 0.816 71 E CA 0.634 57.005 56.400 -0.048 0.000 1.479 71 E CB -0.993 28.567 29.700 -0.233 0.000 0.915 71 E HN 0.942 nan 8.360 nan 0.000 0.264 72 S N 1.650 117.358 115.700 0.014 0.000 2.387 72 S HA -0.211 4.258 4.470 -0.002 0.000 0.230 72 S C 1.834 176.407 174.600 -0.046 0.000 1.035 72 S CA 1.665 59.875 58.200 0.017 0.000 1.014 72 S CB -0.222 63.026 63.200 0.081 0.000 0.836 72 S HN 0.671 nan 8.310 nan 0.000 0.466 73 G N 1.355 110.102 108.800 -0.088 0.000 2.402 73 G HA2 0.124 4.083 3.960 -0.002 0.000 0.216 73 G HA3 0.124 4.083 3.960 -0.002 0.000 0.216 73 G C 1.637 176.421 174.900 -0.193 0.000 1.162 73 G CA 0.774 45.772 45.100 -0.169 0.000 0.777 73 G HN 0.815 nan 8.290 nan 0.000 0.539 74 A N 0.337 123.044 122.820 -0.188 0.000 2.016 74 A HA 0.225 4.544 4.320 -0.002 0.000 0.217 74 A C 2.339 179.854 177.584 -0.115 0.000 1.162 74 A CA 0.791 52.726 52.037 -0.169 0.000 0.662 74 A CB -0.212 18.650 19.000 -0.230 0.000 0.812 74 A HN 0.366 nan 8.150 nan 0.000 0.450 75 I N -0.286 120.214 120.570 -0.117 0.000 2.202 75 I HA -0.247 3.922 4.170 -0.002 0.000 0.242 75 I C 2.344 178.375 176.117 -0.143 0.000 1.091 75 I CA 1.076 62.331 61.300 -0.075 0.000 1.368 75 I CB -0.374 37.595 38.000 -0.052 0.000 1.058 75 I HN 0.265 nan 8.210 nan 0.000 0.410 76 L N -0.115 120.981 121.223 -0.211 0.000 2.012 76 L HA -0.243 4.096 4.340 -0.002 0.000 0.210 76 L C 2.594 179.271 176.870 -0.321 0.000 1.073 76 L CA 1.062 55.676 54.840 -0.377 0.000 0.748 76 L CB -0.617 41.316 42.059 -0.210 0.000 0.891 76 L HN 0.287 nan 8.230 nan 0.000 0.431 77 L N -0.772 120.355 121.223 -0.159 0.000 2.017 77 L HA -0.273 4.066 4.340 -0.002 0.000 0.208 77 L C 2.502 179.340 176.870 -0.053 0.000 1.073 77 L CA 1.826 56.616 54.840 -0.083 0.000 0.745 77 L CB -0.850 41.176 42.059 -0.055 0.000 0.894 77 L HN 0.238 nan 8.230 nan 0.000 0.432 78 Y N -0.457 119.753 120.300 -0.150 0.000 2.128 78 Y HA -0.241 4.308 4.550 -0.002 0.000 0.284 78 Y C 2.177 178.010 175.900 -0.111 0.000 1.154 78 Y CA 2.078 60.112 58.100 -0.110 0.000 1.149 78 Y CB -0.344 38.050 38.460 -0.110 0.000 0.976 78 Y HN 0.199 nan 8.280 nan 0.000 0.505 79 L N -0.162 120.911 121.223 -0.250 0.000 2.056 79 L HA -0.154 4.185 4.340 -0.002 0.000 0.207 79 L C 2.851 179.628 176.870 -0.155 0.000 1.078 79 L CA 1.013 55.645 54.840 -0.347 0.000 0.749 79 L CB -1.065 40.671 42.059 -0.538 0.000 0.901 79 L HN 0.356 nan 8.230 nan 0.000 0.433 80 A N 0.147 122.861 122.820 -0.176 0.000 1.908 80 A HA -0.235 4.084 4.320 -0.002 0.000 0.218 80 A C 2.171 179.808 177.584 0.088 0.000 1.181 80 A CA 1.776 53.902 52.037 0.148 0.000 0.627 80 A CB -0.460 18.624 19.000 0.139 0.000 0.818 80 A HN 0.468 nan 8.150 nan 0.000 0.445 81 E N -0.631 119.558 120.200 -0.018 0.000 2.110 81 E HA -0.200 4.149 4.350 -0.002 0.000 0.193 81 E C 2.087 178.647 176.600 -0.067 0.000 0.988 81 E CA 1.271 57.653 56.400 -0.029 0.000 0.804 81 E CB -0.142 29.518 29.700 -0.067 0.000 0.745 81 E HN 0.645 nan 8.360 nan 0.000 0.458 82 K N 0.584 120.874 120.400 -0.184 0.000 2.103 82 K HA -0.095 4.224 4.320 -0.002 0.000 0.204 82 K C 2.233 178.799 176.600 -0.056 0.000 1.052 82 K CA 1.650 57.816 56.287 -0.201 0.000 0.945 82 K CB 0.086 32.341 32.500 -0.409 0.000 0.722 82 K HN 0.161 nan 8.250 nan 0.000 0.443 83 T N -3.632 110.933 114.554 0.019 0.000 3.054 83 T HA 0.133 4.482 4.350 -0.002 0.000 0.259 83 T C 1.387 176.106 174.700 0.031 0.000 1.092 83 T CA 0.705 62.840 62.100 0.060 0.000 1.121 83 T CB 0.183 69.142 68.868 0.151 0.000 0.912 83 T HN 0.349 nan 8.240 nan 0.000 0.489 84 G N 1.327 110.164 108.800 0.061 0.000 2.168 84 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.263 84 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.263 84 G C -0.104 174.736 174.900 -0.101 0.000 0.977 84 G CA 0.492 45.606 45.100 0.024 0.000 0.659 84 G HN 0.662 nan 8.290 nan 0.000 0.533 85 L N -1.487 119.706 121.223 -0.050 0.000 2.334 85 L HA 0.735 5.074 4.340 -0.002 0.000 0.273 85 L C 1.122 177.943 176.870 -0.083 0.000 1.013 85 L CA -1.163 53.505 54.840 -0.287 0.000 0.816 85 L CB 0.996 42.786 42.059 -0.449 0.000 1.278 85 L HN 0.146 nan 8.230 nan 0.000 0.431 86 F N 0.793 120.741 119.950 -0.004 0.000 2.953 86 F HA -0.224 4.302 4.527 -0.002 0.000 0.292 86 F C -0.432 175.396 175.800 0.047 0.000 0.747 86 F CA 0.115 58.112 58.000 -0.005 0.000 1.222 86 F CB -1.369 37.617 39.000 -0.024 0.000 1.457 86 F HN 0.308 nan 8.300 nan 0.000 0.383 87 L N -0.177 121.119 121.223 0.122 0.000 2.580 87 L HA 0.598 4.937 4.340 -0.002 0.000 0.266 87 L C 0.052 176.997 176.870 0.125 0.000 0.955 87 L CA -0.606 54.315 54.840 0.134 0.000 0.886 87 L CB 1.616 43.768 42.059 0.156 0.000 1.263 87 L HN 0.007 nan 8.230 nan 0.000 0.406 88 S N 2.848 118.611 115.700 0.104 0.000 2.563 88 S HA 0.124 4.593 4.470 -0.002 0.000 0.284 88 S C 0.883 175.638 174.600 0.257 0.000 1.331 88 S CA 0.421 58.680 58.200 0.099 0.000 1.047 88 S CB 0.235 63.484 63.200 0.081 0.000 0.859 88 S HN 0.824 nan 8.310 nan 0.000 0.514 89 H N 0.625 119.701 119.070 0.010 0.000 2.551 89 H HA 0.227 4.783 4.556 -0.001 0.000 0.271 89 H C 0.415 175.753 175.328 0.015 0.000 0.984 89 H CA -0.270 55.785 56.048 0.010 0.000 1.164 89 H CB 0.369 30.131 29.762 -0.000 0.000 1.437 89 H HN 0.552 nan 8.280 nan 0.000 0.550 90 E N 1.757 122.036 120.200 0.133 0.000 2.259 90 E HA 0.006 4.355 4.350 -0.002 0.000 0.281 90 E C 0.485 177.130 176.600 0.075 0.000 1.037 90 E CA -0.052 56.398 56.400 0.084 0.000 0.854 90 E CB 1.320 31.057 29.700 0.062 0.000 1.051 90 E HN 0.168 nan 8.360 nan 0.000 0.409 91 T N 5.260 119.848 114.554 0.057 0.000 2.649 91 T HA -0.225 4.124 4.350 -0.002 0.000 0.268 91 T C 1.678 176.409 174.700 0.051 0.000 1.036 91 T CA 1.796 63.923 62.100 0.046 0.000 1.157 91 T CB 0.020 68.906 68.868 0.031 0.000 0.861 91 T HN 0.471 nan 8.240 nan 0.000 0.445 92 R N 0.276 120.807 120.500 0.053 0.000 2.055 92 R HA 0.048 4.387 4.340 -0.002 0.000 0.226 92 R C 2.653 178.999 176.300 0.078 0.000 1.135 92 R CA 1.199 57.333 56.100 0.057 0.000 0.959 92 R CB -0.210 30.120 30.300 0.051 0.000 0.854 92 R HN 0.484 nan 8.270 nan 0.000 0.431 93 E N 1.005 121.256 120.200 0.085 0.000 2.110 93 E HA -0.259 4.090 4.350 -0.002 0.000 0.193 93 E C 2.108 178.779 176.600 0.118 0.000 0.988 93 E CA 1.152 57.616 56.400 0.106 0.000 0.804 93 E CB 0.071 29.829 29.700 0.097 0.000 0.745 93 E HN 0.152 nan 8.360 nan 0.000 0.458 94 R N 0.201 120.765 120.500 0.106 0.000 2.070 94 R HA -0.166 4.173 4.340 -0.002 0.000 0.233 94 R C 2.284 178.653 176.300 0.114 0.000 1.137 94 R CA 1.538 57.706 56.100 0.113 0.000 0.945 94 R CB -0.396 29.963 30.300 0.098 0.000 0.845 94 R HN 0.194 nan 8.270 nan 0.000 0.430 95 A N 0.794 123.668 122.820 0.090 0.000 1.883 95 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 95 A C 2.413 180.053 177.584 0.094 0.000 1.186 95 A CA 1.893 53.975 52.037 0.074 0.000 0.624 95 A CB -0.950 18.075 19.000 0.041 0.000 0.822 95 A HN 0.590 nan 8.150 nan 0.000 0.444 96 A N -1.039 121.855 122.820 0.123 0.000 1.902 96 A HA -0.089 4.230 4.320 -0.002 0.000 0.217 96 A C 2.307 180.069 177.584 0.296 0.000 1.181 96 A CA 2.341 54.493 52.037 0.192 0.000 0.623 96 A CB -1.381 17.756 19.000 0.227 0.000 0.818 96 A HN 0.451 nan 8.150 nan 0.000 0.443 97 T N 0.595 115.302 114.554 0.254 0.000 2.665 97 T HA -0.151 4.198 4.350 -0.002 0.000 0.268 97 T C 1.815 176.675 174.700 0.267 0.000 1.035 97 T CA 1.641 63.902 62.100 0.267 0.000 1.151 97 T CB -0.408 68.576 68.868 0.194 0.000 0.862 97 T HN 0.369 nan 8.240 nan 0.000 0.438 98 L N 0.638 121.994 121.223 0.222 0.000 2.027 98 L HA -0.111 4.228 4.340 -0.002 0.000 0.206 98 L C 2.966 180.039 176.870 0.340 0.000 1.074 98 L CA 1.309 56.315 54.840 0.277 0.000 0.745 98 L CB -0.652 41.567 42.059 0.266 0.000 0.898 98 L HN 0.335 nan 8.230 nan 0.000 0.433 99 Q N -0.034 119.862 119.800 0.161 0.000 2.082 99 Q HA -0.283 4.056 4.340 -0.002 0.000 0.211 99 Q C 2.112 178.087 176.000 -0.041 0.000 1.002 99 Q CA 2.675 58.463 55.803 -0.025 0.000 0.868 99 Q CB -0.343 28.257 28.738 -0.230 0.000 0.931 99 Q HN 0.510 nan 8.270 nan 0.000 0.414 100 W N 0.109 121.522 121.300 0.188 0.000 2.436 100 W HA -0.079 4.580 4.660 -0.001 0.000 0.284 100 W C 2.096 178.798 176.519 0.305 0.000 1.225 100 W CA 0.145 57.619 57.345 0.215 0.000 1.271 100 W CB -0.215 29.299 29.460 0.090 0.000 1.114 100 W HN 0.311 nan 8.180 nan 0.000 0.559 101 L N -0.468 120.994 121.223 0.398 0.000 1.976 101 L HA -0.153 4.186 4.340 -0.002 0.000 0.209 101 L C 2.092 179.044 176.870 0.137 0.000 1.071 101 L CA 1.959 56.932 54.840 0.221 0.000 0.746 101 L CB -1.286 40.819 42.059 0.077 0.000 0.890 101 L HN -0.061 nan 8.230 nan 0.000 0.432 102 F N -1.499 118.525 119.950 0.123 0.000 2.161 102 F HA -0.244 4.282 4.527 -0.002 0.000 0.300 102 F C 2.269 178.117 175.800 0.079 0.000 1.089 102 F CA 2.079 60.117 58.000 0.064 0.000 1.282 102 F CB -0.911 38.103 39.000 0.023 0.000 1.010 102 F HN 0.327 nan 8.300 nan 0.000 0.485 103 W N 1.187 122.557 121.300 0.116 0.000 2.335 103 W HA -0.266 4.393 4.660 -0.002 0.000 0.311 103 W C 2.644 179.194 176.519 0.052 0.000 1.213 103 W CA 2.097 59.464 57.345 0.036 0.000 1.274 103 W CB -0.539 28.903 29.460 -0.030 0.000 1.148 103 W HN -0.017 nan 8.180 nan 0.000 0.498 104 Q N 0.409 120.298 119.800 0.148 0.000 2.084 104 Q HA -0.160 4.179 4.340 -0.002 0.000 0.202 104 Q C 2.002 177.854 176.000 -0.247 0.000 0.978 104 Q CA 2.364 58.090 55.803 -0.127 0.000 0.844 104 Q CB -0.792 28.056 28.738 0.184 0.000 0.898 104 Q HN 0.321 nan 8.270 nan 0.000 0.426 105 V N 0.020 119.865 119.914 -0.116 0.000 2.453 105 V HA -0.105 4.014 4.120 -0.002 0.000 0.247 105 V C 2.270 178.277 176.094 -0.145 0.000 1.048 105 V CA 1.753 63.983 62.300 -0.118 0.000 1.049 105 V CB -0.679 31.079 31.823 -0.109 0.000 0.672 105 V HN 0.508 nan 8.190 nan 0.000 0.457 106 G N -1.198 107.523 108.800 -0.131 0.000 2.603 106 G HA2 0.238 4.197 3.960 -0.002 0.000 0.214 106 G HA3 0.238 4.197 3.960 -0.002 0.000 0.214 106 G C 1.227 175.979 174.900 -0.248 0.000 1.140 106 G CA 0.887 45.910 45.100 -0.127 0.000 0.800 106 G HN 0.575 nan 8.290 nan 0.000 0.533 107 G N 0.308 108.840 108.800 -0.448 0.000 2.535 107 G HA2 0.188 4.147 3.960 -0.002 0.000 0.200 107 G HA3 0.188 4.147 3.960 -0.002 0.000 0.200 107 G C 1.391 175.892 174.900 -0.666 0.000 1.388 107 G CA 0.516 45.279 45.100 -0.562 0.000 0.720 107 G HN 0.178 nan 8.290 nan 0.000 0.598 108 L N 1.790 122.420 121.223 -0.987 0.000 1.997 108 L HA 0.036 4.375 4.340 -0.002 0.000 0.216 108 L C 2.666 179.002 176.870 -0.889 0.000 1.074 108 L CA 2.977 57.300 54.840 -0.862 0.000 0.763 108 L CB -0.713 40.840 42.059 -0.843 0.000 0.890 108 L HN 0.266 nan 8.230 nan 0.000 0.434 109 G N -1.449 106.753 108.800 -0.996 0.000 2.404 109 G HA2 -0.098 3.861 3.960 -0.002 0.000 0.213 109 G HA3 -0.098 3.861 3.960 -0.002 0.000 0.213 109 G C -0.694 173.577 174.900 -1.048 0.000 1.189 109 G CA 0.700 44.872 45.100 -1.546 0.000 0.796 109 G HN 0.385 nan 8.290 nan 0.000 0.532 110 P HA -0.086 nan 4.420 nan 0.000 0.215 110 P C 2.133 179.209 177.300 -0.374 0.000 1.157 110 P CA 1.228 64.108 63.100 -0.365 0.000 0.868 110 P CB -0.019 31.537 31.700 -0.240 0.000 0.788 111 M N -2.024 117.355 119.600 -0.368 0.000 2.200 111 M HA -0.024 4.455 4.480 -0.002 0.000 0.265 111 M C 1.900 178.062 176.300 -0.231 0.000 1.066 111 M CA 1.300 56.458 55.300 -0.236 0.000 1.127 111 M CB -1.640 30.894 32.600 -0.109 0.000 1.379 111 M HN -0.045 nan 8.290 nan 0.000 0.420 112 L N 0.029 121.028 121.223 -0.373 0.000 2.156 112 L HA 0.000 4.339 4.340 -0.002 0.000 0.208 112 L C 2.628 179.268 176.870 -0.383 0.000 1.095 112 L CA 1.560 56.224 54.840 -0.293 0.000 0.770 112 L CB -1.648 40.260 42.059 -0.252 0.000 0.914 112 L HN 0.328 nan 8.230 nan 0.000 0.439 113 G N -1.405 107.136 108.800 -0.432 0.000 2.418 113 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.217 113 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.217 113 G C 1.488 176.352 174.900 -0.061 0.000 1.158 113 G CA 0.310 45.325 45.100 -0.142 0.000 0.771 113 G HN 0.303 nan 8.290 nan 0.000 0.545 114 Q N 0.645 120.336 119.800 -0.182 0.000 2.084 114 Q HA -0.078 4.261 4.340 -0.002 0.000 0.202 114 Q C 2.368 178.428 176.000 0.099 0.000 0.978 114 Q CA 0.954 56.635 55.803 -0.204 0.000 0.844 114 Q CB -0.855 27.375 28.738 -0.847 0.000 0.898 114 Q HN 0.539 nan 8.270 nan 0.000 0.426 115 N N 0.848 119.612 118.700 0.108 0.000 2.018 115 N HA -0.215 4.524 4.740 -0.002 0.000 0.196 115 N C 1.653 177.394 175.510 0.384 0.000 1.043 115 N CA 1.689 54.913 53.050 0.290 0.000 0.856 115 N CB -0.276 38.359 38.487 0.247 0.000 1.042 115 N HN 0.531 nan 8.380 nan 0.000 0.423 116 H N -1.937 117.291 119.070 0.262 0.000 2.387 116 H HA -0.158 4.397 4.556 -0.002 0.000 0.299 116 H C 2.010 177.478 175.328 0.232 0.000 1.099 116 H CA 1.412 57.630 56.048 0.283 0.000 1.315 116 H CB -0.116 29.779 29.762 0.221 0.000 1.380 116 H HN 0.491 nan 8.280 nan 0.000 0.513 117 H N 0.209 119.384 119.070 0.175 0.000 2.299 117 H HA -0.128 4.427 4.556 -0.002 0.000 0.302 117 H C 1.699 176.976 175.328 -0.084 0.000 1.078 117 H CA 1.618 57.645 56.048 -0.035 0.000 1.323 117 H CB -0.308 29.300 29.762 -0.256 0.000 1.381 117 H HN 0.170 nan 8.280 nan 0.000 0.498 118 F N -0.063 119.891 119.950 0.006 0.000 2.407 118 F HA -0.012 4.514 4.527 -0.002 0.000 0.299 118 F C 1.806 177.559 175.800 -0.078 0.000 1.097 118 F CA 1.138 59.111 58.000 -0.044 0.000 1.422 118 F CB -0.172 38.910 39.000 0.137 0.000 1.067 118 F HN 0.265 nan 8.300 nan 0.000 0.539 119 N N -2.121 116.633 118.700 0.091 0.000 2.388 119 N HA 0.010 4.749 4.740 -0.002 0.000 0.176 119 N C 0.410 175.619 175.510 -0.502 0.000 1.062 119 N CA 0.610 53.563 53.050 -0.161 0.000 0.895 119 N CB 0.033 38.439 38.487 -0.135 0.000 1.018 119 N HN 0.235 nan 8.380 nan 0.000 0.456 120 H N -2.314 116.751 119.070 -0.009 0.000 3.297 120 H HA 0.541 5.096 4.556 -0.002 0.000 0.254 120 H C 0.363 175.651 175.328 -0.067 0.000 1.192 120 H CA 0.195 56.224 56.048 -0.033 0.000 1.058 120 H CB 1.061 30.805 29.762 -0.030 0.000 1.777 120 H HN 0.148 nan 8.280 nan 0.000 0.696 121 A N 0.329 123.099 122.820 -0.084 0.000 1.757 121 A HA 0.607 4.926 4.320 -0.002 0.000 0.205 121 A C 0.848 178.283 177.584 -0.250 0.000 1.791 121 A CA 0.387 52.344 52.037 -0.133 0.000 1.282 121 A CB -0.397 18.570 19.000 -0.055 0.000 1.297 121 A HN 0.236 nan 8.150 nan 0.000 0.422 122 A N 1.967 124.468 122.820 -0.531 0.000 2.567 122 A HA 0.429 4.748 4.320 -0.002 0.000 0.240 122 A C -0.381 177.134 177.584 -0.115 0.000 1.053 122 A CA -0.091 51.719 52.037 -0.379 0.000 0.755 122 A CB -0.313 18.463 19.000 -0.373 0.000 0.978 122 A HN 0.343 nan 8.150 nan 0.000 0.507 123 P HA -0.173 nan 4.420 nan 0.000 0.214 123 P C 0.128 177.432 177.300 0.008 0.000 1.163 123 P CA 1.479 64.576 63.100 -0.004 0.000 0.889 123 P CB 0.008 31.719 31.700 0.018 0.000 0.790 124 Q N -1.345 118.474 119.800 0.031 0.000 2.348 124 Q HA 0.544 4.883 4.340 -0.002 0.000 0.271 124 Q C -0.703 175.342 176.000 0.074 0.000 1.067 124 Q CA -0.765 55.066 55.803 0.046 0.000 0.839 124 Q CB 0.770 29.539 28.738 0.052 0.000 1.354 124 Q HN -0.281 nan 8.270 nan 0.000 0.447 125 T N 2.308 116.899 114.554 0.062 0.000 2.779 125 T HA 0.260 4.609 4.350 -0.002 0.000 0.296 125 T C -0.166 174.589 174.700 0.092 0.000 0.938 125 T CA -0.159 61.985 62.100 0.073 0.000 1.119 125 T CB 0.045 68.937 68.868 0.040 0.000 0.891 125 T HN 0.375 nan 8.240 nan 0.000 0.526 126 I N 6.917 127.563 120.570 0.127 0.000 2.557 126 I HA 0.254 4.423 4.170 -0.002 0.000 0.277 126 I C -1.876 174.258 176.117 0.028 0.000 1.106 126 I CA -2.833 58.528 61.300 0.101 0.000 1.180 126 I CB 0.513 38.615 38.000 0.170 0.000 1.392 126 I HN 0.335 nan 8.210 nan 0.000 0.506 127 P HA -0.225 nan 4.420 nan 0.000 0.216 127 P C 1.754 179.045 177.300 -0.016 0.000 1.150 127 P CA 1.505 64.611 63.100 0.010 0.000 0.843 127 P CB 0.120 31.835 31.700 0.025 0.000 0.787 128 Y N 0.495 120.733 120.300 -0.104 0.000 2.165 128 Y HA -0.243 4.306 4.550 -0.002 0.000 0.286 128 Y C 2.320 178.078 175.900 -0.237 0.000 1.155 128 Y CA 2.023 60.039 58.100 -0.140 0.000 1.164 128 Y CB -0.772 37.617 38.460 -0.118 0.000 0.978 128 Y HN -0.108 nan 8.280 nan 0.000 0.513 129 A N 0.049 122.743 122.820 -0.211 0.000 1.898 129 A HA -0.063 4.256 4.320 -0.002 0.000 0.214 129 A C 2.263 179.568 177.584 -0.464 0.000 1.183 129 A CA 1.385 53.099 52.037 -0.539 0.000 0.622 129 A CB -0.949 17.402 19.000 -1.082 0.000 0.824 129 A HN 0.552 nan 8.150 nan 0.000 0.444 130 I N -0.314 120.098 120.570 -0.264 0.000 2.163 130 I HA -0.281 3.888 4.170 -0.002 0.000 0.243 130 I C 2.607 178.664 176.117 -0.100 0.000 1.085 130 I CA 2.022 63.285 61.300 -0.063 0.000 1.347 130 I CB -0.248 37.755 38.000 0.004 0.000 1.044 130 I HN 0.461 nan 8.210 nan 0.000 0.408 131 E N 1.438 121.526 120.200 -0.188 0.000 2.047 131 E HA -0.265 4.084 4.350 -0.002 0.000 0.191 131 E C 2.216 178.636 176.600 -0.300 0.000 0.987 131 E CA 1.494 57.772 56.400 -0.204 0.000 0.799 131 E CB -0.235 29.336 29.700 -0.215 0.000 0.752 131 E HN 0.253 nan 8.360 nan 0.000 0.449 132 R N -1.094 119.085 120.500 -0.535 0.000 2.083 132 R HA -0.201 4.138 4.340 -0.002 0.000 0.237 132 R C 1.913 177.877 176.300 -0.560 0.000 1.137 132 R CA 1.915 57.607 56.100 -0.680 0.000 0.951 132 R CB -0.521 29.176 30.300 -1.004 0.000 0.851 132 R HN 0.291 nan 8.270 nan 0.000 0.434 133 Y N 0.020 120.251 120.300 -0.115 0.000 2.516 133 Y HA -0.006 4.543 4.550 -0.002 0.000 0.291 133 Y C 2.340 178.254 175.900 0.024 0.000 1.131 133 Y CA 0.745 58.836 58.100 -0.016 0.000 1.281 133 Y CB -0.311 38.186 38.460 0.060 0.000 1.013 133 Y HN 0.226 nan 8.280 nan 0.000 0.554 134 Q N 0.263 120.117 119.800 0.090 0.000 2.096 134 Q HA -0.078 4.261 4.340 -0.002 0.000 0.197 134 Q C 2.202 178.244 176.000 0.070 0.000 0.964 134 Q CA 1.512 57.372 55.803 0.095 0.000 0.838 134 Q CB -0.461 28.313 28.738 0.061 0.000 0.906 134 Q HN 0.285 nan 8.270 nan 0.000 0.444 135 V N 0.946 120.863 119.914 0.004 0.000 2.332 135 V HA -0.229 3.890 4.120 -0.002 0.000 0.248 135 V C 2.235 178.358 176.094 0.047 0.000 1.055 135 V CA 2.087 64.391 62.300 0.007 0.000 1.038 135 V CB -0.652 31.137 31.823 -0.056 0.000 0.651 135 V HN 0.411 nan 8.190 nan 0.000 0.450 136 E N 0.474 120.700 120.200 0.043 0.000 2.106 136 E HA -0.165 4.184 4.350 -0.002 0.000 0.192 136 E C 2.152 178.830 176.600 0.129 0.000 0.984 136 E CA 1.858 58.306 56.400 0.081 0.000 0.806 136 E CB -0.494 29.259 29.700 0.087 0.000 0.750 136 E HN 0.586 nan 8.360 nan 0.000 0.458 137 T N 0.813 115.464 114.554 0.162 0.000 2.684 137 T HA -0.185 4.164 4.350 -0.002 0.000 0.267 137 T C 1.740 176.615 174.700 0.292 0.000 1.036 137 T CA 1.661 63.898 62.100 0.228 0.000 1.148 137 T CB -0.235 68.786 68.868 0.255 0.000 0.863 137 T HN 0.314 nan 8.240 nan 0.000 0.436 138 Q N 0.320 120.255 119.800 0.225 0.000 2.084 138 Q HA -0.055 4.284 4.340 -0.002 0.000 0.202 138 Q C 2.563 178.722 176.000 0.265 0.000 0.978 138 Q CA 1.003 56.957 55.803 0.252 0.000 0.844 138 Q CB -0.188 28.678 28.738 0.213 0.000 0.898 138 Q HN 0.384 nan 8.270 nan 0.000 0.426 139 R N 0.393 121.016 120.500 0.205 0.000 2.081 139 R HA -0.163 4.176 4.340 -0.002 0.000 0.235 139 R C 2.002 178.480 176.300 0.297 0.000 1.131 139 R CA 0.965 57.199 56.100 0.223 0.000 0.960 139 R CB -0.024 30.369 30.300 0.154 0.000 0.856 139 R HN 0.172 nan 8.270 nan 0.000 0.436 140 L N -0.187 121.188 121.223 0.254 0.000 2.056 140 L HA -0.145 4.194 4.340 -0.002 0.000 0.207 140 L C 1.957 178.956 176.870 0.215 0.000 1.078 140 L CA 1.664 56.683 54.840 0.299 0.000 0.749 140 L CB -1.138 40.980 42.059 0.098 0.000 0.901 140 L HN 0.197 nan 8.230 nan 0.000 0.433 141 Y N -1.293 118.983 120.300 -0.039 0.000 2.352 141 Y HA -0.238 4.311 4.550 -0.002 0.000 0.292 141 Y C 2.815 178.486 175.900 -0.382 0.000 1.136 141 Y CA 1.589 59.440 58.100 -0.415 0.000 1.227 141 Y CB -0.336 37.502 38.460 -1.036 0.000 0.991 141 Y HN 0.401 nan 8.280 nan 0.000 0.545 142 H N -1.068 118.024 119.070 0.036 0.000 2.395 142 H HA -0.109 4.446 4.556 -0.002 0.000 0.299 142 H C 2.029 177.412 175.328 0.092 0.000 1.070 142 H CA 1.784 57.960 56.048 0.213 0.000 1.356 142 H CB -0.341 29.587 29.762 0.276 0.000 1.401 142 H HN 0.063 nan 8.280 nan 0.000 0.524 143 V N 0.459 120.390 119.914 0.027 0.000 2.270 143 V HA -0.208 3.911 4.120 -0.002 0.000 0.245 143 V C 2.560 178.473 176.094 -0.303 0.000 1.043 143 V CA 1.583 63.831 62.300 -0.087 0.000 1.014 143 V CB -0.758 31.141 31.823 0.126 0.000 0.645 143 V HN 0.370 nan 8.190 nan 0.000 0.447 144 L N 0.705 121.738 121.223 -0.316 0.000 1.990 144 L HA -0.257 4.082 4.340 -0.002 0.000 0.213 144 L C 2.222 178.819 176.870 -0.455 0.000 1.072 144 L CA 2.688 57.218 54.840 -0.518 0.000 0.755 144 L CB -0.950 40.892 42.059 -0.361 0.000 0.889 144 L HN 0.450 nan 8.230 nan 0.000 0.432 145 N N -0.849 117.705 118.700 -0.244 0.000 2.084 145 N HA -0.244 4.495 4.740 -0.002 0.000 0.190 145 N C 1.961 177.351 175.510 -0.201 0.000 1.030 145 N CA 1.456 54.422 53.050 -0.141 0.000 0.849 145 N CB -0.158 38.405 38.487 0.126 0.000 1.012 145 N HN 0.224 nan 8.380 nan 0.000 0.423 146 K N 0.315 120.565 120.400 -0.249 0.000 2.052 146 K HA -0.288 4.031 4.320 -0.002 0.000 0.215 146 K C 2.124 178.581 176.600 -0.238 0.000 1.053 146 K CA 1.631 57.770 56.287 -0.247 0.000 0.934 146 K CB -0.202 32.111 32.500 -0.312 0.000 0.717 146 K HN 0.084 nan 8.250 nan 0.000 0.450 147 R N 1.107 121.395 120.500 -0.352 0.000 2.073 147 R HA -0.068 4.271 4.340 -0.002 0.000 0.234 147 R C 2.211 178.288 176.300 -0.372 0.000 1.134 147 R CA 1.499 57.343 56.100 -0.426 0.000 0.952 147 R CB -0.713 29.024 30.300 -0.938 0.000 0.850 147 R HN 0.263 nan 8.270 nan 0.000 0.433 148 L N 0.846 121.823 121.223 -0.411 0.000 2.362 148 L HA -0.052 4.287 4.340 -0.002 0.000 0.219 148 L C 1.954 178.709 176.870 -0.191 0.000 1.134 148 L CA 0.792 55.440 54.840 -0.320 0.000 0.807 148 L CB -0.393 41.440 42.059 -0.377 0.000 0.927 148 L HN 0.211 nan 8.230 nan 0.000 0.447 149 E N 0.092 120.194 120.200 -0.163 0.000 2.204 149 E HA -0.115 4.234 4.350 -0.002 0.000 0.194 149 E C 1.284 177.827 176.600 -0.094 0.000 0.989 149 E CA 0.755 57.091 56.400 -0.106 0.000 0.824 149 E CB -0.045 29.604 29.700 -0.086 0.000 0.756 149 E HN 0.518 nan 8.360 nan 0.000 0.477 150 N N -0.372 118.262 118.700 -0.109 0.000 2.250 150 N HA 0.019 4.758 4.740 -0.002 0.000 0.190 150 N C -0.178 175.292 175.510 -0.067 0.000 1.116 150 N CA 0.142 53.147 53.050 -0.075 0.000 0.881 150 N CB 1.154 39.605 38.487 -0.061 0.000 1.006 150 N HN -0.123 nan 8.380 nan 0.000 0.491 151 S N 0.015 115.657 115.700 -0.097 0.000 2.536 151 S HA 0.401 4.870 4.470 -0.002 0.000 0.271 151 S C -2.154 172.379 174.600 -0.112 0.000 1.134 151 S CA -1.314 56.846 58.200 -0.068 0.000 0.897 151 S CB 1.897 65.070 63.200 -0.046 0.000 1.094 151 S HN -0.188 nan 8.310 nan 0.000 0.473 152 P HA 0.082 nan 4.420 nan 0.000 0.217 152 P C -0.280 176.770 177.300 -0.416 0.000 1.151 152 P CA 1.012 63.914 63.100 -0.330 0.000 0.828 152 P CB 0.085 31.555 31.700 -0.383 0.000 0.788 153 W N -1.801 119.572 121.300 0.121 0.000 2.929 153 W HA 0.425 5.084 4.660 -0.002 0.000 0.345 153 W C 1.480 178.007 176.519 0.013 0.000 1.151 153 W CA -0.919 56.542 57.345 0.193 0.000 1.111 153 W CB 0.709 30.320 29.460 0.252 0.000 1.449 153 W HN -0.367 nan 8.180 nan 0.000 0.572 154 L N 1.370 122.741 121.223 0.246 0.000 2.141 154 L HA -0.035 4.304 4.340 -0.002 0.000 0.209 154 L C 2.099 178.960 176.870 -0.014 0.000 1.094 154 L CA 1.675 56.407 54.840 -0.180 0.000 0.763 154 L CB -0.718 41.197 42.059 -0.240 0.000 0.908 154 L HN 0.848 nan 8.230 nan 0.000 0.437 155 G N -1.294 107.626 108.800 0.199 0.000 3.042 155 G HA2 0.424 4.383 3.960 -0.002 0.000 0.212 155 G HA3 0.424 4.383 3.960 -0.002 0.000 0.212 155 G C 0.666 175.687 174.900 0.200 0.000 1.166 155 G CA 0.560 45.802 45.100 0.236 0.000 0.767 155 G HN 0.533 nan 8.290 nan 0.000 0.546 156 G N -0.080 108.839 108.800 0.199 0.000 2.240 156 G HA2 -0.085 3.874 3.960 -0.002 0.000 0.199 156 G HA3 -0.085 3.874 3.960 -0.002 0.000 0.199 156 G C 0.167 175.216 174.900 0.249 0.000 1.342 156 G CA -0.056 45.151 45.100 0.177 0.000 1.145 156 G HN -0.047 nan 8.290 nan 0.000 0.477 157 E N 1.308 121.643 120.200 0.226 0.000 2.481 157 E HA 0.067 4.416 4.350 -0.002 0.000 0.195 157 E C 0.344 177.211 176.600 0.445 0.000 1.047 157 E CA 0.426 56.999 56.400 0.288 0.000 0.867 157 E CB -0.017 29.788 29.700 0.175 0.000 0.858 157 E HN 0.364 nan 8.360 nan 0.000 0.513 158 N N 0.427 119.323 118.700 0.326 0.000 2.272 158 N HA 0.076 4.815 4.740 -0.002 0.000 0.305 158 N C -0.689 174.713 175.510 -0.180 0.000 1.103 158 N CA -0.614 52.504 53.050 0.112 0.000 0.791 158 N CB 1.370 39.884 38.487 0.045 0.000 1.356 158 N HN -0.058 nan 8.380 nan 0.000 0.486 159 Y N 1.914 121.694 120.300 -0.867 0.000 2.597 159 Y HA 0.099 4.648 4.550 -0.001 0.000 0.336 159 Y C 0.628 176.412 175.900 -0.193 0.000 1.216 159 Y CA 0.144 57.633 58.100 -1.018 0.000 1.463 159 Y CB 0.273 38.056 38.460 -1.130 0.000 1.303 159 Y HN 0.611 nan 8.280 nan 0.000 0.576 160 S N 4.604 120.040 115.700 -0.440 0.000 2.688 160 S HA 0.325 4.794 4.470 -0.002 0.000 0.275 160 S C 0.714 175.181 174.600 -0.221 0.000 1.175 160 S CA -0.376 57.744 58.200 -0.133 0.000 0.818 160 S CB 0.178 63.403 63.200 0.042 0.000 1.157 160 S HN 0.854 nan 8.310 nan 0.000 0.482 161 I N -1.117 119.469 120.570 0.026 0.000 2.700 161 I HA 0.094 4.263 4.170 -0.002 0.000 0.261 161 I C 2.091 178.255 176.117 0.079 0.000 1.219 161 I CA 1.417 62.747 61.300 0.050 0.000 1.463 161 I CB -0.869 37.188 38.000 0.095 0.000 1.092 161 I HN 0.652 nan 8.210 nan 0.000 0.452 162 A N 2.012 124.909 122.820 0.129 0.000 1.873 162 A HA -0.175 4.144 4.320 -0.002 0.000 0.215 162 A C 2.025 179.799 177.584 0.316 0.000 1.186 162 A CA 1.932 54.118 52.037 0.248 0.000 0.616 162 A CB -0.643 18.544 19.000 0.312 0.000 0.823 162 A HN 0.517 nan 8.150 nan 0.000 0.442 163 D N 0.084 120.655 120.400 0.285 0.000 2.097 163 D HA -0.117 4.522 4.640 -0.002 0.000 0.197 163 D C 1.935 178.456 176.300 0.368 0.000 0.984 163 D CA 1.372 55.695 54.000 0.539 0.000 0.826 163 D CB -0.335 40.722 40.800 0.429 0.000 0.973 163 D HN 0.500 nan 8.370 nan 0.000 0.460 164 I N 1.727 122.290 120.570 -0.011 0.000 2.208 164 I HA -0.267 3.902 4.170 -0.002 0.000 0.245 164 I C 2.650 178.919 176.117 0.255 0.000 1.097 164 I CA 1.095 62.429 61.300 0.057 0.000 1.363 164 I CB -0.226 37.718 38.000 -0.092 0.000 1.051 164 I HN -0.082 nan 8.210 nan 0.000 0.413 165 A N -0.353 122.618 122.820 0.251 0.000 1.933 165 A HA -0.222 4.097 4.320 -0.002 0.000 0.218 165 A C 2.367 180.211 177.584 0.433 0.000 1.175 165 A CA 1.897 54.111 52.037 0.294 0.000 0.628 165 A CB -1.089 18.043 19.000 0.220 0.000 0.814 165 A HN 0.565 nan 8.150 nan 0.000 0.444 166 C N -3.394 116.223 119.300 0.528 0.000 2.485 166 C HA 0.005 4.464 4.460 -0.002 0.000 0.278 166 C C 2.225 177.658 174.990 0.739 0.000 1.356 166 C CA -0.023 59.364 59.018 0.615 0.000 1.747 166 C CB -1.580 26.520 27.740 0.601 0.000 2.001 166 C HN 0.856 nan 8.230 nan 0.000 0.501 167 W N 3.071 124.711 121.300 0.565 0.000 2.333 167 W HA -0.112 4.548 4.660 -0.001 0.000 0.316 167 W C -0.995 175.737 176.519 0.356 0.000 1.215 167 W CA 2.064 59.647 57.345 0.396 0.000 1.278 167 W CB -1.513 27.954 29.460 0.013 0.000 1.154 167 W HN 0.194 nan 8.180 nan 0.000 0.486 168 P HA -0.186 nan 4.420 nan 0.000 0.219 168 P C 0.785 178.068 177.300 -0.028 0.000 1.146 168 P CA 2.158 65.323 63.100 0.110 0.000 0.808 168 P CB -0.394 31.440 31.700 0.224 0.000 0.779 169 W N -1.027 120.366 121.300 0.156 0.000 2.418 169 W HA -0.072 4.587 4.660 -0.002 0.000 0.292 169 W C 2.209 178.833 176.519 0.175 0.000 1.213 169 W CA 0.509 57.939 57.345 0.142 0.000 1.283 169 W CB -0.997 28.515 29.460 0.086 0.000 1.119 169 W HN -0.290 nan 8.180 nan 0.000 0.542 170 V N 0.524 120.667 119.914 0.381 0.000 2.427 170 V HA -0.301 3.818 4.120 -0.002 0.000 0.248 170 V C 2.031 178.307 176.094 0.303 0.000 1.051 170 V CA 1.920 64.462 62.300 0.403 0.000 1.048 170 V CB -0.930 31.195 31.823 0.503 0.000 0.666 170 V HN 0.335 nan 8.190 nan 0.000 0.456 171 N N 0.639 119.320 118.700 -0.031 0.000 2.519 171 N HA -0.097 4.642 4.740 -0.002 0.000 0.186 171 N C 1.258 176.792 175.510 0.039 0.000 1.062 171 N CA 1.024 54.017 53.050 -0.095 0.000 0.910 171 N CB 0.090 38.088 38.487 -0.815 0.000 0.958 171 N HN 0.490 nan 8.380 nan 0.000 0.445 172 A N 0.648 123.527 122.820 0.098 0.000 2.507 172 A HA 0.087 4.406 4.320 -0.002 0.000 0.270 172 A C 1.535 179.182 177.584 0.104 0.000 1.318 172 A CA -0.791 51.263 52.037 0.029 0.000 0.924 172 A CB -0.791 18.258 19.000 0.081 0.000 1.061 172 A HN 0.591 nan 8.150 nan 0.000 0.516 173 W N -0.989 120.365 121.300 0.090 0.000 2.350 173 W HA -0.176 4.483 4.660 -0.002 0.000 0.289 173 W C 1.206 177.746 176.519 0.036 0.000 1.215 173 W CA 1.522 58.926 57.345 0.098 0.000 1.236 173 W CB -1.486 27.985 29.460 0.017 0.000 1.130 173 W HN 0.327 nan 8.180 nan 0.000 0.541 174 T N 1.992 115.989 114.554 -0.929 0.000 2.833 174 T HA -0.141 4.208 4.350 -0.002 0.000 0.269 174 T C 1.813 176.298 174.700 -0.359 0.000 1.054 174 T CA 1.816 63.394 62.100 -0.871 0.000 1.135 174 T CB -0.173 68.038 68.868 -1.096 0.000 0.869 174 T HN 0.033 nan 8.240 nan 0.000 0.466 175 R N 0.705 121.027 120.500 -0.297 0.000 2.323 175 R HA 0.154 4.493 4.340 -0.002 0.000 0.198 175 R C 1.599 177.911 176.300 0.020 0.000 0.988 175 R CA 0.485 56.403 56.100 -0.304 0.000 1.041 175 R CB -0.226 29.703 30.300 -0.618 0.000 0.926 175 R HN 0.565 nan 8.270 nan 0.000 0.476 176 Q N -0.090 119.807 119.800 0.162 0.000 2.247 176 Q HA 0.230 4.569 4.340 -0.002 0.000 0.211 176 Q C -0.426 175.713 176.000 0.231 0.000 0.861 176 Q CA -0.238 55.751 55.803 0.310 0.000 0.949 176 Q CB 0.654 29.624 28.738 0.386 0.000 1.115 176 Q HN 0.086 nan 8.270 nan 0.000 0.507 177 R N 0.695 121.299 120.500 0.173 0.000 3.264 177 R HA -0.169 4.170 4.340 -0.002 0.000 0.251 177 R C -0.851 175.536 176.300 0.144 0.000 0.971 177 R CA 0.363 56.548 56.100 0.141 0.000 0.658 177 R CB -1.604 28.771 30.300 0.126 0.000 1.095 177 R HN 0.191 nan 8.270 nan 0.000 0.443 178 I N 0.966 121.643 120.570 0.179 0.000 2.406 178 I HA 0.132 4.301 4.170 -0.002 0.000 0.290 178 I C 0.271 176.544 176.117 0.259 0.000 0.999 178 I CA -0.875 60.501 61.300 0.127 0.000 1.124 178 I CB 1.707 39.641 38.000 -0.109 0.000 1.289 178 I HN 0.008 nan 8.210 nan 0.000 0.441 179 D N 5.877 126.369 120.400 0.154 0.000 2.365 179 D HA 0.091 4.730 4.640 -0.002 0.000 0.237 179 D C 0.968 177.240 176.300 -0.047 0.000 1.190 179 D CA -0.310 53.758 54.000 0.112 0.000 0.867 179 D CB 0.966 41.797 40.800 0.053 0.000 1.050 179 D HN 0.286 nan 8.370 nan 0.000 0.491 180 L N 4.441 125.461 121.223 -0.339 0.000 2.187 180 L HA -0.079 4.260 4.340 -0.002 0.000 0.213 180 L C 2.128 178.873 176.870 -0.209 0.000 1.100 180 L CA 1.633 56.205 54.840 -0.447 0.000 0.765 180 L CB -0.572 40.790 42.059 -1.161 0.000 0.904 180 L HN 0.562 nan 8.230 nan 0.000 0.437 181 A N -1.548 121.148 122.820 -0.206 0.000 2.125 181 A HA -0.165 4.154 4.320 -0.002 0.000 0.219 181 A C 2.041 179.532 177.584 -0.156 0.000 1.156 181 A CA 1.337 53.294 52.037 -0.133 0.000 0.671 181 A CB -0.465 18.478 19.000 -0.096 0.000 0.794 181 A HN 0.389 nan 8.150 nan 0.000 0.459 182 M N -1.524 117.929 119.600 -0.245 0.000 2.557 182 M HA 0.021 4.500 4.480 -0.002 0.000 0.259 182 M C -0.416 175.426 176.300 -0.762 0.000 1.086 182 M CA 0.875 55.868 55.300 -0.512 0.000 1.096 182 M CB -0.894 31.300 32.600 -0.676 0.000 1.424 182 M HN 0.485 nan 8.290 nan 0.000 0.488 183 Y N -0.214 120.064 120.300 -0.037 0.000 2.658 183 Y HA 0.298 4.847 4.550 -0.002 0.000 0.362 183 Y C -1.662 174.228 175.900 -0.017 0.000 1.017 183 Y CA -2.434 55.666 58.100 -0.000 0.000 1.134 183 Y CB -0.054 38.443 38.460 0.062 0.000 1.144 183 Y HN 0.034 nan 8.280 nan 0.000 0.655 184 P HA -0.265 nan 4.420 nan 0.000 0.216 184 P C 1.461 178.792 177.300 0.051 0.000 1.153 184 P CA 2.100 65.214 63.100 0.024 0.000 0.858 184 P CB 0.380 32.076 31.700 -0.007 0.000 0.789 185 A N -0.268 122.579 122.820 0.045 0.000 1.898 185 A HA -0.108 4.211 4.320 -0.002 0.000 0.216 185 A C 2.472 180.102 177.584 0.078 0.000 1.181 185 A CA 1.758 53.808 52.037 0.023 0.000 0.620 185 A CB -1.619 17.355 19.000 -0.044 0.000 0.819 185 A HN 0.065 nan 8.150 nan 0.000 0.442 186 V N 0.151 120.124 119.914 0.098 0.000 2.343 186 V HA -0.262 3.857 4.120 -0.002 0.000 0.247 186 V C 2.509 178.806 176.094 0.338 0.000 1.051 186 V CA 2.355 64.761 62.300 0.177 0.000 1.036 186 V CB -0.660 31.265 31.823 0.170 0.000 0.654 186 V HN 0.665 nan 8.190 nan 0.000 0.451 187 K N 0.215 120.726 120.400 0.185 0.000 2.032 187 K HA -0.222 4.097 4.320 -0.002 0.000 0.209 187 K C 2.047 178.774 176.600 0.212 0.000 1.048 187 K CA 1.886 58.246 56.287 0.122 0.000 0.927 187 K CB -0.152 32.347 32.500 -0.001 0.000 0.712 187 K HN 0.420 nan 8.250 nan 0.000 0.441 188 N N -0.102 118.704 118.700 0.177 0.000 2.188 188 N HA -0.170 4.569 4.740 -0.002 0.000 0.184 188 N C 1.248 176.886 175.510 0.214 0.000 1.018 188 N CA 1.232 54.371 53.050 0.148 0.000 0.858 188 N CB -0.384 38.144 38.487 0.068 0.000 0.989 188 N HN 0.426 nan 8.380 nan 0.000 0.426 189 W N 1.613 122.944 121.300 0.052 0.000 2.388 189 W HA -0.121 4.538 4.660 -0.001 0.000 0.294 189 W C 2.398 179.082 176.519 0.276 0.000 1.212 189 W CA 1.292 58.683 57.345 0.076 0.000 1.271 189 W CB -0.439 29.059 29.460 0.063 0.000 1.126 189 W HN 0.195 nan 8.180 nan 0.000 0.535 190 H N 0.458 119.814 119.070 0.477 0.000 2.353 190 H HA -0.188 4.367 4.556 -0.002 0.000 0.300 190 H C 1.748 177.269 175.328 0.322 0.000 1.090 190 H CA 2.238 58.512 56.048 0.377 0.000 1.327 190 H CB -0.253 29.714 29.762 0.342 0.000 1.383 190 H HN 0.300 nan 8.280 nan 0.000 0.508 191 E N 0.964 121.301 120.200 0.229 0.000 2.112 191 E HA -0.091 4.258 4.350 -0.002 0.000 0.190 191 E C 2.609 179.201 176.600 -0.014 0.000 0.979 191 E CA 0.766 57.237 56.400 0.118 0.000 0.814 191 E CB -0.328 29.462 29.700 0.150 0.000 0.762 191 E HN 0.384 nan 8.360 nan 0.000 0.460 192 R N 0.089 120.574 120.500 -0.025 0.000 2.091 192 R HA -0.102 4.237 4.340 -0.002 0.000 0.238 192 R C 2.148 178.332 176.300 -0.194 0.000 1.136 192 R CA 1.888 57.937 56.100 -0.085 0.000 0.959 192 R CB -0.324 29.923 30.300 -0.089 0.000 0.856 192 R HN 0.310 nan 8.270 nan 0.000 0.437 193 I N -0.126 120.241 120.570 -0.338 0.000 2.500 193 I HA -0.145 4.024 4.170 -0.002 0.000 0.252 193 I C 2.683 178.336 176.117 -0.774 0.000 1.142 193 I CA 0.501 61.401 61.300 -0.668 0.000 1.451 193 I CB -0.293 37.099 38.000 -1.012 0.000 1.093 193 I HN 0.200 nan 8.210 nan 0.000 0.430 194 R N 1.124 121.313 120.500 -0.518 0.000 2.105 194 R HA -0.186 4.153 4.340 -0.002 0.000 0.239 194 R C 2.188 178.338 176.300 -0.250 0.000 1.135 194 R CA 1.985 57.897 56.100 -0.313 0.000 0.967 194 R CB -0.120 30.172 30.300 -0.013 0.000 0.861 194 R HN 0.439 nan 8.270 nan 0.000 0.442 195 S N -0.276 115.299 115.700 -0.209 0.000 2.575 195 S HA 0.116 4.585 4.470 -0.002 0.000 0.215 195 S C 0.360 174.850 174.600 -0.183 0.000 0.966 195 S CA -0.457 57.654 58.200 -0.149 0.000 0.911 195 S CB 0.048 63.195 63.200 -0.090 0.000 0.780 195 S HN 0.180 nan 8.310 nan 0.000 0.514 196 R N 1.966 122.298 120.500 -0.279 0.000 2.537 196 R HA 0.219 4.558 4.340 -0.002 0.000 0.280 196 R C -1.844 174.317 176.300 -0.231 0.000 1.058 196 R CA -1.539 54.389 56.100 -0.286 0.000 1.057 196 R CB -0.081 29.955 30.300 -0.440 0.000 0.973 196 R HN 0.129 nan 8.270 nan 0.000 0.438 197 P HA -0.224 nan 4.420 nan 0.000 0.216 197 P C 0.804 178.018 177.300 -0.142 0.000 1.150 197 P CA 1.505 64.525 63.100 -0.132 0.000 0.843 197 P CB 0.201 31.842 31.700 -0.098 0.000 0.787 198 A N -1.209 121.506 122.820 -0.174 0.000 1.968 198 A HA -0.120 4.199 4.320 -0.002 0.000 0.217 198 A C 2.158 179.630 177.584 -0.187 0.000 1.169 198 A CA 2.009 53.948 52.037 -0.163 0.000 0.638 198 A CB -1.702 17.186 19.000 -0.185 0.000 0.812 198 A HN 0.155 nan 8.150 nan 0.000 0.446 199 T N -0.010 114.380 114.554 -0.272 0.000 2.708 199 T HA -0.056 4.293 4.350 -0.002 0.000 0.266 199 T C 2.044 176.617 174.700 -0.212 0.000 1.037 199 T CA 1.455 63.356 62.100 -0.331 0.000 1.146 199 T CB -0.811 67.724 68.868 -0.556 0.000 0.865 199 T HN 0.562 nan 8.240 nan 0.000 0.435 200 G N 1.569 110.262 108.800 -0.178 0.000 2.529 200 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.219 200 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.219 200 G C 1.617 176.473 174.900 -0.073 0.000 1.177 200 G CA 0.825 45.861 45.100 -0.105 0.000 0.773 200 G HN 0.350 nan 8.290 nan 0.000 0.573 201 Q N 0.402 120.158 119.800 -0.074 0.000 2.061 201 Q HA -0.077 4.262 4.340 -0.002 0.000 0.204 201 Q C 3.013 179.000 176.000 -0.022 0.000 0.984 201 Q CA 1.596 57.374 55.803 -0.043 0.000 0.846 201 Q CB -0.788 27.928 28.738 -0.037 0.000 0.902 201 Q HN 0.476 nan 8.270 nan 0.000 0.421 202 A N 0.201 123.001 122.820 -0.034 0.000 2.015 202 A HA -0.115 4.204 4.320 -0.002 0.000 0.219 202 A C 1.877 179.459 177.584 -0.003 0.000 1.163 202 A CA 0.926 52.960 52.037 -0.004 0.000 0.646 202 A CB -0.262 18.725 19.000 -0.021 0.000 0.806 202 A HN 0.255 nan 8.150 nan 0.000 0.448 203 L N -0.772 120.433 121.223 -0.029 0.000 2.554 203 L HA 0.166 4.505 4.340 -0.002 0.000 0.226 203 L C 0.315 177.189 176.870 0.007 0.000 1.137 203 L CA 0.568 55.399 54.840 -0.015 0.000 0.863 203 L CB -0.801 41.251 42.059 -0.010 0.000 0.985 203 L HN 0.196 nan 8.230 nan 0.000 0.451 204 L N 0.000 121.224 121.223 0.001 0.000 2.949 204 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 204 L CA 0.000 54.843 54.840 0.004 0.000 0.813 204 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 204 L HN 0.000 nan 8.230 nan 0.000 0.502