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 1e2t_1_F DATA FIRST_RESID 0 DATA SEQUENCE HMTSFLHAYF TRLHCQPLGV PTVEALRTLH LAHNCAIPFE NLDVLLPREI DATA SEQUENCE QLDETALEEK LLYARRGGYC FELNGLFERA LRDIGFNVRS LLGRVILSHP DATA SEQUENCE ASLPPRTHRL LLVDVEDEQW IADVGFGGQT LTAPLRLQAE IAQQTPHGEY DATA SEQUENCE RLMQEGSTWI LQFRHHEHWQ SMYCFDLGVQ QQSDHVMGNF WSAHWPQSHF DATA SEQUENCE RHHLLMCRHL PDGGKLTLTN FHFTRYHQGH AVEQVNVPDV PSLYQLLQQQ DATA SEQUENCE FGLGVNDVKH GFTEAELAAV MAAF 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.413 175.328 0.141 0.000 0.993 0 H CA 0.000 56.102 56.048 0.090 0.000 1.023 0 H CB 0.000 29.811 29.762 0.082 0.000 1.292 1 M N 3.736 123.422 119.600 0.143 0.000 2.215 1 M HA 0.127 4.607 4.480 0.000 0.000 0.251 1 M C -0.446 176.024 176.300 0.284 0.000 0.987 1 M CA -0.515 54.973 55.300 0.314 0.000 1.025 1 M CB 1.355 34.081 32.600 0.210 0.000 2.064 1 M HN 0.755 nan 8.290 nan 0.000 0.473 2 T N -0.698 114.106 114.554 0.416 0.000 2.860 2 T HA 0.164 4.514 4.350 0.000 0.000 0.299 2 T C 1.142 175.998 174.700 0.261 0.000 1.045 2 T CA 0.049 62.346 62.100 0.328 0.000 1.071 2 T CB 1.524 70.563 68.868 0.285 0.000 0.985 2 T HN 0.649 nan 8.240 nan 0.000 0.537 3 S N 0.795 116.628 115.700 0.222 0.000 2.392 3 S HA -0.179 4.291 4.470 0.000 0.000 0.232 3 S C 1.462 176.236 174.600 0.291 0.000 1.041 3 S CA 1.680 60.011 58.200 0.218 0.000 1.026 3 S CB -0.952 62.360 63.200 0.187 0.000 0.845 3 S HN 0.693 nan 8.310 nan 0.000 0.465 4 F N 1.632 121.662 119.950 0.135 0.000 2.060 4 F HA 0.069 4.597 4.527 0.000 0.000 0.295 4 F C 1.853 177.710 175.800 0.096 0.000 1.120 4 F CA 1.258 59.311 58.000 0.089 0.000 1.205 4 F CB -1.002 38.004 39.000 0.009 0.000 0.986 4 F HN 0.233 nan 8.300 nan 0.000 0.470 5 L N 0.786 122.000 121.223 -0.015 0.000 2.211 5 L HA -0.282 4.059 4.340 0.000 0.000 0.216 5 L C 2.353 179.176 176.870 -0.079 0.000 1.092 5 L CA 2.227 56.965 54.840 -0.171 0.000 0.767 5 L CB -1.504 40.644 42.059 0.149 0.000 0.894 5 L HN 0.444 nan 8.230 nan 0.000 0.437 6 H N -0.538 118.544 119.070 0.020 0.000 2.253 6 H HA -0.080 4.476 4.556 0.000 0.000 0.299 6 H C 2.010 177.354 175.328 0.026 0.000 1.064 6 H CA 2.068 58.180 56.048 0.106 0.000 1.264 6 H CB -0.336 29.491 29.762 0.107 0.000 1.371 6 H HN 0.283 nan 8.280 nan 0.000 0.493 7 A N -0.511 122.217 122.820 -0.153 0.000 2.178 7 A HA -0.139 4.181 4.320 0.000 0.000 0.218 7 A C 2.149 179.568 177.584 -0.275 0.000 1.157 7 A CA 1.266 53.175 52.037 -0.213 0.000 0.689 7 A CB -1.171 17.862 19.000 0.055 0.000 0.787 7 A HN 0.689 nan 8.150 nan 0.000 0.465 8 Y N -0.302 119.640 120.300 -0.596 0.000 2.109 8 Y HA -0.150 4.400 4.550 0.000 0.000 0.285 8 Y C 1.796 177.409 175.900 -0.477 0.000 1.131 8 Y CA 1.611 59.286 58.100 -0.708 0.000 1.121 8 Y CB -0.669 37.161 38.460 -1.049 0.000 0.987 8 Y HN 0.290 nan 8.280 nan 0.000 0.495 9 F N 0.260 120.032 119.950 -0.298 0.000 2.161 9 F HA -0.205 4.323 4.527 0.000 0.000 0.300 9 F C 2.514 178.135 175.800 -0.298 0.000 1.089 9 F CA 1.906 59.727 58.000 -0.299 0.000 1.282 9 F CB -1.430 37.505 39.000 -0.108 0.000 1.010 9 F HN -0.012 nan 8.300 nan 0.000 0.485 10 T N -0.436 114.039 114.554 -0.131 0.000 2.720 10 T HA -0.250 4.100 4.350 0.000 0.000 0.268 10 T C 2.100 176.680 174.700 -0.201 0.000 1.037 10 T CA 1.655 63.661 62.100 -0.156 0.000 1.144 10 T CB -0.306 68.423 68.868 -0.232 0.000 0.864 10 T HN 0.183 nan 8.240 nan 0.000 0.444 11 R N 0.559 120.872 120.500 -0.310 0.000 2.090 11 R HA 0.142 4.482 4.340 0.000 0.000 0.228 11 R C 2.058 177.995 176.300 -0.606 0.000 1.110 11 R CA 0.735 56.591 56.100 -0.406 0.000 0.973 11 R CB -0.304 29.791 30.300 -0.341 0.000 0.869 11 R HN 0.344 nan 8.270 nan 0.000 0.440 12 L N 0.821 121.710 121.223 -0.557 0.000 2.622 12 L HA -0.047 4.293 4.340 0.000 0.000 0.233 12 L C -0.149 176.586 176.870 -0.225 0.000 1.156 12 L CA 0.241 54.795 54.840 -0.476 0.000 0.866 12 L CB -0.542 41.203 42.059 -0.523 0.000 0.980 12 L HN 0.424 nan 8.230 nan 0.000 0.448 13 H N -1.355 117.644 119.070 -0.117 0.000 2.604 13 H HA -0.188 4.368 4.556 0.000 0.000 0.321 13 H C 0.042 175.341 175.328 -0.049 0.000 1.132 13 H CA 0.743 56.750 56.048 -0.067 0.000 1.129 13 H CB -1.834 27.895 29.762 -0.054 0.000 1.526 13 H HN 0.468 nan 8.280 nan 0.000 0.415 14 C N 0.648 119.983 119.300 0.059 0.000 3.090 14 C HA 0.586 5.047 4.460 0.000 0.000 0.305 14 C C -0.226 174.756 174.990 -0.014 0.000 1.292 14 C CA -0.765 58.274 59.018 0.035 0.000 1.482 14 C CB 2.099 29.867 27.740 0.047 0.000 1.897 14 C HN 0.595 nan 8.230 nan 0.000 0.469 15 Q N 2.505 122.256 119.800 -0.082 0.000 2.243 15 Q HA 0.557 4.897 4.340 0.000 0.000 0.252 15 Q C -2.296 173.424 176.000 -0.468 0.000 0.909 15 Q CA -1.034 54.657 55.803 -0.186 0.000 0.922 15 Q CB 1.058 29.727 28.738 -0.116 0.000 1.215 15 Q HN 0.592 nan 8.270 nan 0.000 0.427 16 P HA -0.063 nan 4.420 nan 0.000 0.268 16 P C -1.146 175.751 177.300 -0.671 0.000 1.189 16 P CA 0.656 63.077 63.100 -1.131 0.000 0.771 16 P CB 0.396 31.798 31.700 -0.497 0.000 0.822 17 L N 1.065 121.955 121.223 -0.555 0.000 2.455 17 L HA 0.535 4.875 4.340 0.000 0.000 0.264 17 L C 1.013 177.949 176.870 0.111 0.000 0.968 17 L CA -0.209 54.589 54.840 -0.069 0.000 0.827 17 L CB 2.389 44.512 42.059 0.106 0.000 1.317 17 L HN 0.510 nan 8.230 nan 0.000 0.407 18 G N 1.784 110.638 108.800 0.089 0.000 3.104 18 G HA2 0.274 4.235 3.960 0.000 0.000 0.237 18 G HA3 0.274 4.235 3.960 0.000 0.000 0.237 18 G C -0.177 174.771 174.900 0.080 0.000 1.035 18 G CA 0.166 45.341 45.100 0.126 0.000 0.844 18 G HN 0.244 nan 8.290 nan 0.000 0.531 19 V N 3.427 123.366 119.914 0.042 0.000 2.334 19 V HA 0.328 4.448 4.120 0.000 0.000 0.281 19 V C -2.073 173.949 176.094 -0.121 0.000 1.016 19 V CA -1.839 60.442 62.300 -0.032 0.000 0.832 19 V CB 1.884 33.691 31.823 -0.028 0.000 0.999 19 V HN 0.101 nan 8.190 nan 0.000 0.439 20 P HA 0.149 nan 4.420 nan 0.000 0.267 20 P C -0.156 176.699 177.300 -0.742 0.000 1.328 20 P CA 0.412 62.907 63.100 -1.009 0.000 0.990 20 P CB 0.162 31.164 31.700 -1.163 0.000 1.168 21 T N -1.470 112.845 114.554 -0.399 0.000 2.883 21 T HA 0.239 4.589 4.350 0.000 0.000 0.296 21 T C 1.072 175.749 174.700 -0.038 0.000 1.117 21 T CA -0.739 61.260 62.100 -0.169 0.000 1.006 21 T CB 1.014 69.837 68.868 -0.075 0.000 1.191 21 T HN -0.107 nan 8.240 nan 0.000 0.508 22 V N 0.804 120.663 119.914 -0.091 0.000 2.380 22 V HA -0.133 3.987 4.120 0.000 0.000 0.251 22 V C 2.781 178.803 176.094 -0.120 0.000 1.063 22 V CA 2.508 64.669 62.300 -0.231 0.000 1.055 22 V CB -0.958 30.685 31.823 -0.300 0.000 0.657 22 V HN 1.011 nan 8.190 nan 0.000 0.455 23 E N 0.180 120.362 120.200 -0.030 0.000 2.106 23 E HA -0.124 4.226 4.350 0.000 0.000 0.192 23 E C 2.182 178.822 176.600 0.068 0.000 0.984 23 E CA 1.367 57.773 56.400 0.011 0.000 0.806 23 E CB -0.466 29.247 29.700 0.022 0.000 0.750 23 E HN 0.549 nan 8.360 nan 0.000 0.458 24 A N 0.640 123.536 122.820 0.126 0.000 1.877 24 A HA -0.165 4.155 4.320 0.000 0.000 0.216 24 A C 2.303 180.051 177.584 0.274 0.000 1.186 24 A CA 1.370 53.547 52.037 0.233 0.000 0.620 24 A CB -0.826 18.370 19.000 0.327 0.000 0.822 24 A HN 0.377 nan 8.150 nan 0.000 0.443 25 L N -0.915 120.480 121.223 0.286 0.000 1.970 25 L HA -0.227 4.113 4.340 0.000 0.000 0.212 25 L C 2.852 179.794 176.870 0.122 0.000 1.071 25 L CA 1.477 56.397 54.840 0.133 0.000 0.751 25 L CB -0.393 41.664 42.059 -0.003 0.000 0.889 25 L HN 0.359 nan 8.230 nan 0.000 0.432 26 R N -0.401 120.117 120.500 0.030 0.000 2.165 26 R HA -0.243 4.097 4.340 0.000 0.000 0.254 26 R C 2.077 178.431 176.300 0.090 0.000 1.153 26 R CA 2.373 58.487 56.100 0.023 0.000 0.971 26 R CB -1.461 28.835 30.300 -0.007 0.000 0.878 26 R HN 0.625 nan 8.270 nan 0.000 0.449 27 T N -1.340 113.279 114.554 0.109 0.000 2.939 27 T HA 0.071 4.421 4.350 0.000 0.000 0.254 27 T C 2.261 177.041 174.700 0.134 0.000 1.041 27 T CA 0.297 62.465 62.100 0.113 0.000 1.142 27 T CB -0.410 68.515 68.868 0.095 0.000 0.874 27 T HN 0.088 nan 8.240 nan 0.000 0.452 28 L N 0.511 121.836 121.223 0.170 0.000 2.042 28 L HA -0.173 4.168 4.340 0.000 0.000 0.210 28 L C 3.073 179.967 176.870 0.039 0.000 1.076 28 L CA 1.785 56.717 54.840 0.153 0.000 0.749 28 L CB -0.773 41.445 42.059 0.265 0.000 0.893 28 L HN 0.411 nan 8.230 nan 0.000 0.432 29 H N 0.358 119.431 119.070 0.006 0.000 2.253 29 H HA -0.218 4.338 4.556 0.000 0.000 0.296 29 H C 2.330 177.635 175.328 -0.039 0.000 1.074 29 H CA 2.058 58.068 56.048 -0.065 0.000 1.263 29 H CB -0.256 29.559 29.762 0.089 0.000 1.363 29 H HN 0.250 nan 8.280 nan 0.000 0.489 30 L N 0.222 121.599 121.223 0.257 0.000 2.131 30 L HA -0.176 4.164 4.340 0.000 0.000 0.210 30 L C 2.791 179.740 176.870 0.131 0.000 1.092 30 L CA 1.080 56.044 54.840 0.206 0.000 0.759 30 L CB -0.504 41.655 42.059 0.167 0.000 0.903 30 L HN 0.327 nan 8.230 nan 0.000 0.435 31 A N -0.764 122.101 122.820 0.074 0.000 1.851 31 A HA -0.345 3.975 4.320 0.000 0.000 0.216 31 A C 2.014 179.567 177.584 -0.051 0.000 1.195 31 A CA 2.052 54.092 52.037 0.006 0.000 0.622 31 A CB -1.040 17.942 19.000 -0.030 0.000 0.831 31 A HN 0.604 nan 8.150 nan 0.000 0.444 32 H N -0.161 118.780 119.070 -0.215 0.000 2.289 32 H HA -0.167 4.389 4.556 0.000 0.000 0.296 32 H C 1.986 177.210 175.328 -0.173 0.000 1.091 32 H CA 2.159 58.038 56.048 -0.282 0.000 1.274 32 H CB -0.242 29.198 29.762 -0.536 0.000 1.364 32 H HN 0.624 nan 8.280 nan 0.000 0.490 33 N N -1.197 117.559 118.700 0.094 0.000 2.417 33 N HA -0.166 4.574 4.740 0.000 0.000 0.187 33 N C 0.968 176.522 175.510 0.075 0.000 1.027 33 N CA 1.111 54.195 53.050 0.058 0.000 0.891 33 N CB 0.074 38.650 38.487 0.148 0.000 0.956 33 N HN 0.355 nan 8.380 nan 0.000 0.442 34 C N -1.558 117.792 119.300 0.084 0.000 2.935 34 C HA 0.432 4.892 4.460 0.000 0.000 0.308 34 C C 2.398 177.419 174.990 0.051 0.000 1.263 34 C CA -0.396 58.687 59.018 0.108 0.000 1.738 34 C CB -0.461 27.356 27.740 0.128 0.000 2.237 34 C HN 0.481 nan 8.230 nan 0.000 0.600 35 A N 0.741 123.536 122.820 -0.043 0.000 1.862 35 A HA 0.333 4.653 4.320 0.000 0.000 0.211 35 A C 0.786 178.303 177.584 -0.112 0.000 1.220 35 A CA 0.740 52.700 52.037 -0.128 0.000 0.616 35 A CB -0.367 18.451 19.000 -0.303 0.000 0.878 35 A HN 0.468 nan 8.150 nan 0.000 0.453 36 I N 3.007 123.481 120.570 -0.161 0.000 2.281 36 I HA 0.196 4.367 4.170 0.000 0.000 0.293 36 I C -2.141 173.999 176.117 0.038 0.000 1.085 36 I CA -1.973 59.270 61.300 -0.096 0.000 1.257 36 I CB 0.928 38.804 38.000 -0.206 0.000 1.430 36 I HN 0.240 nan 8.210 nan 0.000 0.489 37 P HA -0.037 nan 4.420 nan 0.000 0.271 37 P C -0.779 176.607 177.300 0.142 0.000 1.233 37 P CA -0.144 63.053 63.100 0.161 0.000 0.789 37 P CB 0.761 32.597 31.700 0.228 0.000 0.951 38 F N 1.345 121.323 119.950 0.047 0.000 2.404 38 F HA 0.347 4.874 4.527 0.000 0.000 0.358 38 F C 0.238 176.044 175.800 0.011 0.000 1.120 38 F CA -0.123 57.898 58.000 0.036 0.000 1.144 38 F CB 0.541 39.562 39.000 0.034 0.000 1.133 38 F HN 0.294 nan 8.300 nan 0.000 0.495 39 E N 5.342 125.262 120.200 -0.467 0.000 2.390 39 E HA 0.201 4.551 4.350 0.000 0.000 0.277 39 E C -1.409 174.878 176.600 -0.523 0.000 0.939 39 E CA -0.609 55.589 56.400 -0.336 0.000 0.769 39 E CB 1.658 31.237 29.700 -0.202 0.000 1.251 39 E HN 0.718 nan 8.360 nan 0.000 0.450 40 N N 4.496 122.989 118.700 -0.344 0.000 2.299 40 N HA 0.001 4.741 4.740 0.000 0.000 0.246 40 N C 0.876 176.202 175.510 -0.307 0.000 1.254 40 N CA -0.266 52.548 53.050 -0.392 0.000 0.879 40 N CB 0.140 38.606 38.487 -0.035 0.000 1.214 40 N HN 0.376 nan 8.380 nan 0.000 0.510 41 L N 1.388 122.429 121.223 -0.304 0.000 2.191 41 L HA 0.014 4.354 4.340 0.000 0.000 0.212 41 L C 0.566 177.230 176.870 -0.342 0.000 1.103 41 L CA 1.767 56.417 54.840 -0.316 0.000 0.769 41 L CB -0.755 41.069 42.059 -0.393 0.000 0.908 41 L HN 0.009 nan 8.230 nan 0.000 0.438 42 D N -1.775 118.413 120.400 -0.353 0.000 2.348 42 D HA -0.084 4.556 4.640 0.000 0.000 0.216 42 D C 2.194 178.321 176.300 -0.288 0.000 0.970 42 D CA 0.620 54.435 54.000 -0.308 0.000 0.889 42 D CB 0.230 40.847 40.800 -0.306 0.000 0.912 42 D HN 0.204 nan 8.370 nan 0.000 0.524 43 V N 0.250 119.975 119.914 -0.315 0.000 2.379 43 V HA -0.120 4.000 4.120 0.000 0.000 0.243 43 V C 2.250 178.212 176.094 -0.220 0.000 1.035 43 V CA 0.993 63.124 62.300 -0.281 0.000 1.035 43 V CB -0.290 31.380 31.823 -0.255 0.000 0.673 43 V HN 0.227 nan 8.190 nan 0.000 0.457 44 L N 0.205 121.316 121.223 -0.186 0.000 2.005 44 L HA -0.018 4.322 4.340 0.000 0.000 0.207 44 L C 0.987 177.749 176.870 -0.180 0.000 1.072 44 L CA 0.750 55.496 54.840 -0.156 0.000 0.744 44 L CB -0.745 41.245 42.059 -0.115 0.000 0.895 44 L HN 0.325 nan 8.230 nan 0.000 0.433 45 L N -0.336 120.764 121.223 -0.205 0.000 2.369 45 L HA 0.339 4.679 4.340 0.000 0.000 0.279 45 L C -2.295 174.483 176.870 -0.155 0.000 1.108 45 L CA -1.916 52.817 54.840 -0.178 0.000 0.852 45 L CB -1.001 40.936 42.059 -0.203 0.000 1.169 45 L HN -0.154 nan 8.230 nan 0.000 0.452 46 P HA 0.060 nan 4.420 nan 0.000 0.262 46 P C -0.577 176.675 177.300 -0.079 0.000 1.182 46 P CA 0.013 63.057 63.100 -0.093 0.000 0.761 46 P CB 0.672 32.340 31.700 -0.054 0.000 0.795 47 R N 2.054 122.504 120.500 -0.085 0.000 3.321 47 R HA 0.075 4.415 4.340 0.000 0.000 0.285 47 R C -0.653 175.602 176.300 -0.075 0.000 1.149 47 R CA -0.447 55.611 56.100 -0.070 0.000 1.191 47 R CB 0.898 31.140 30.300 -0.097 0.000 1.276 47 R HN 0.361 nan 8.270 nan 0.000 0.429 48 E N 4.014 124.204 120.200 -0.017 0.000 2.442 48 E HA 0.006 4.357 4.350 0.000 0.000 0.262 48 E C 0.062 176.632 176.600 -0.050 0.000 1.004 48 E CA 0.511 56.916 56.400 0.009 0.000 0.928 48 E CB 0.656 30.388 29.700 0.052 0.000 0.937 48 E HN 0.432 nan 8.360 nan 0.000 0.446 49 I N 4.586 125.131 120.570 -0.041 0.000 2.306 49 I HA 0.011 4.182 4.170 0.000 0.000 0.288 49 I C 0.582 176.683 176.117 -0.025 0.000 1.036 49 I CA -0.579 60.677 61.300 -0.074 0.000 1.221 49 I CB 0.608 38.563 38.000 -0.075 0.000 1.385 49 I HN 0.089 nan 8.210 nan 0.000 0.472 50 Q N 6.489 126.268 119.800 -0.035 0.000 2.368 50 Q HA 0.340 4.680 4.340 0.000 0.000 0.237 50 Q C 0.304 176.302 176.000 -0.005 0.000 0.987 50 Q CA -0.147 55.651 55.803 -0.008 0.000 0.896 50 Q CB 2.067 30.807 28.738 0.003 0.000 1.241 50 Q HN 0.681 nan 8.270 nan 0.000 0.485 51 L N 0.800 122.024 121.223 0.001 0.000 3.069 51 L HA 0.137 4.477 4.340 0.000 0.000 0.271 51 L C 0.129 176.993 176.870 -0.009 0.000 1.201 51 L CA -0.175 54.669 54.840 0.006 0.000 1.015 51 L CB 0.408 42.479 42.059 0.021 0.000 1.371 51 L HN 0.623 nan 8.230 nan 0.000 0.574 52 D N 1.197 121.589 120.400 -0.014 0.000 2.304 52 D HA 0.015 4.655 4.640 0.000 0.000 0.250 52 D C 0.002 176.270 176.300 -0.053 0.000 1.107 52 D CA -0.399 53.583 54.000 -0.030 0.000 0.885 52 D CB 1.144 41.931 40.800 -0.021 0.000 1.192 52 D HN 0.258 nan 8.370 nan 0.000 0.436 53 E N 1.261 121.404 120.200 -0.094 0.000 2.341 53 E HA 0.103 4.453 4.350 0.000 0.000 0.256 53 E C -0.344 176.185 176.600 -0.118 0.000 1.125 53 E CA -0.218 56.087 56.400 -0.159 0.000 0.939 53 E CB 0.420 29.969 29.700 -0.252 0.000 0.991 53 E HN 0.592 nan 8.360 nan 0.000 0.458 54 T N 1.569 116.074 114.554 -0.081 0.000 5.051 54 T HA -0.072 4.278 4.350 0.000 0.000 0.278 54 T C 1.200 175.906 174.700 0.010 0.000 2.100 54 T CA 0.227 62.310 62.100 -0.028 0.000 3.413 54 T CB -1.288 67.578 68.868 -0.002 0.000 0.496 54 T HN 0.483 nan 8.240 nan 0.000 0.661 55 A N 1.116 123.949 122.820 0.022 0.000 1.872 55 A HA 0.311 4.631 4.320 0.000 0.000 0.214 55 A C 2.101 179.727 177.584 0.071 0.000 1.187 55 A CA 1.382 53.467 52.037 0.080 0.000 0.614 55 A CB -0.762 18.274 19.000 0.059 0.000 0.826 55 A HN 0.503 nan 8.150 nan 0.000 0.442 56 L N -0.584 120.646 121.223 0.010 0.000 2.042 56 L HA -0.249 4.091 4.340 0.000 0.000 0.210 56 L C 2.696 179.570 176.870 0.007 0.000 1.076 56 L CA 2.038 56.881 54.840 0.005 0.000 0.749 56 L CB -0.516 41.528 42.059 -0.026 0.000 0.893 56 L HN 0.616 nan 8.230 nan 0.000 0.432 57 E N 0.449 120.630 120.200 -0.030 0.000 2.031 57 E HA -0.247 4.103 4.350 0.000 0.000 0.193 57 E C 1.930 178.361 176.600 -0.282 0.000 0.994 57 E CA 1.483 57.830 56.400 -0.089 0.000 0.800 57 E CB 0.067 29.716 29.700 -0.085 0.000 0.752 57 E HN 0.514 nan 8.360 nan 0.000 0.447 58 E N 0.107 120.216 120.200 -0.151 0.000 2.268 58 E HA -0.154 4.196 4.350 0.000 0.000 0.195 58 E C 1.930 178.563 176.600 0.055 0.000 0.995 58 E CA 0.608 56.968 56.400 -0.068 0.000 0.836 58 E CB 0.098 29.814 29.700 0.027 0.000 0.763 58 E HN 0.120 nan 8.360 nan 0.000 0.491 59 K N 0.631 121.146 120.400 0.191 0.000 2.121 59 K HA 0.052 4.372 4.320 0.000 0.000 0.203 59 K C 2.038 178.719 176.600 0.134 0.000 1.041 59 K CA 0.215 56.715 56.287 0.354 0.000 0.969 59 K CB 0.225 32.836 32.500 0.185 0.000 0.799 59 K HN 0.043 nan 8.250 nan 0.000 0.456 60 L N 1.155 122.408 121.223 0.050 0.000 2.109 60 L HA -0.088 4.253 4.340 0.000 0.000 0.207 60 L C 2.212 179.067 176.870 -0.025 0.000 1.086 60 L CA 0.809 55.657 54.840 0.014 0.000 0.760 60 L CB -0.237 41.837 42.059 0.024 0.000 0.910 60 L HN 0.197 nan 8.230 nan 0.000 0.437 61 L N -2.129 119.051 121.223 -0.073 0.000 2.208 61 L HA -0.048 4.292 4.340 0.000 0.000 0.196 61 L C 2.623 179.497 176.870 0.007 0.000 1.130 61 L CA 0.464 55.241 54.840 -0.106 0.000 0.791 61 L CB -0.913 41.011 42.059 -0.226 0.000 0.969 61 L HN 0.018 nan 8.230 nan 0.000 0.468 62 Y N 0.954 121.263 120.300 0.015 0.000 2.165 62 Y HA -0.172 4.378 4.550 0.000 0.000 0.286 62 Y C 2.570 178.464 175.900 -0.011 0.000 1.155 62 Y CA 0.779 58.876 58.100 -0.005 0.000 1.164 62 Y CB -1.248 37.207 38.460 -0.008 0.000 0.978 62 Y HN 0.187 nan 8.280 nan 0.000 0.513 63 A N -0.362 122.549 122.820 0.153 0.000 2.251 63 A HA 0.134 4.454 4.320 0.000 0.000 0.209 63 A C 0.953 178.584 177.584 0.078 0.000 1.187 63 A CA 0.154 52.251 52.037 0.102 0.000 0.823 63 A CB -0.584 18.487 19.000 0.119 0.000 0.846 63 A HN 0.406 nan 8.150 nan 0.000 0.486 64 R N -0.811 119.726 120.500 0.062 0.000 3.336 64 R HA -0.151 4.189 4.340 0.000 0.000 0.260 64 R C -0.305 176.021 176.300 0.044 0.000 1.032 64 R CA 0.959 57.077 56.100 0.030 0.000 0.693 64 R CB -1.737 28.575 30.300 0.020 0.000 1.134 64 R HN 0.598 nan 8.270 nan 0.000 0.433 65 R N -0.743 119.792 120.500 0.058 0.000 2.875 65 R HA 0.681 5.021 4.340 0.000 0.000 0.251 65 R C 0.823 177.135 176.300 0.019 0.000 1.123 65 R CA -0.356 55.782 56.100 0.063 0.000 1.064 65 R CB 1.451 31.810 30.300 0.099 0.000 1.205 65 R HN 0.181 nan 8.270 nan 0.000 0.503 66 G N -1.171 107.623 108.800 -0.010 0.000 2.753 66 G HA2 0.690 4.650 3.960 0.000 0.000 0.285 66 G HA3 0.690 4.650 3.960 0.000 0.000 0.285 66 G C -0.700 174.118 174.900 -0.137 0.000 1.344 66 G CA -0.292 44.777 45.100 -0.051 0.000 1.050 66 G HN 0.652 nan 8.290 nan 0.000 0.532 67 G N -2.002 106.679 108.800 -0.199 0.000 2.578 67 G HA2 0.620 4.580 3.960 0.000 0.000 0.302 67 G HA3 0.620 4.580 3.960 0.000 0.000 0.302 67 G C -1.425 173.234 174.900 -0.402 0.000 1.243 67 G CA 0.045 44.962 45.100 -0.305 0.000 0.843 67 G HN 1.185 nan 8.290 nan 0.000 0.486 68 Y N -2.052 117.996 120.300 -0.420 0.000 2.965 68 Y HA 0.621 5.171 4.550 0.000 0.000 0.310 68 Y C 1.781 177.562 175.900 -0.197 0.000 1.480 68 Y CA -1.385 56.435 58.100 -0.467 0.000 1.094 68 Y CB -0.395 37.668 38.460 -0.662 0.000 1.377 68 Y HN 0.846 nan 8.280 nan 0.000 0.514 69 C N 0.733 119.968 119.300 -0.108 0.000 2.170 69 C HA -0.402 4.058 4.460 0.000 0.000 0.240 69 C C 2.418 177.110 174.990 -0.497 0.000 1.066 69 C CA 2.062 60.797 59.018 -0.471 0.000 1.796 69 C CB -2.116 24.956 27.740 -1.113 0.000 1.555 69 C HN 0.835 nan 8.230 nan 0.000 0.365 70 F N 1.841 121.668 119.950 -0.204 0.000 2.087 70 F HA -0.184 4.343 4.527 0.000 0.000 0.299 70 F C 2.426 178.167 175.800 -0.098 0.000 1.100 70 F CA 2.326 60.220 58.000 -0.176 0.000 1.226 70 F CB -1.110 37.822 39.000 -0.113 0.000 0.983 70 F HN 0.484 nan 8.300 nan 0.000 0.479 71 E N 0.502 120.806 120.200 0.173 0.000 2.008 71 E HA -0.129 4.221 4.350 0.000 0.000 0.191 71 E C 2.356 178.986 176.600 0.050 0.000 0.986 71 E CA 1.173 57.625 56.400 0.086 0.000 0.807 71 E CB -0.488 29.247 29.700 0.058 0.000 0.766 71 E HN 0.307 nan 8.360 nan 0.000 0.450 72 L N 1.463 122.722 121.223 0.059 0.000 1.956 72 L HA -0.258 4.082 4.340 0.000 0.000 0.216 72 L C 2.183 179.069 176.870 0.026 0.000 1.073 72 L CA 1.161 56.059 54.840 0.096 0.000 0.762 72 L CB -0.721 41.397 42.059 0.099 0.000 0.889 72 L HN 0.190 nan 8.230 nan 0.000 0.433 73 N N 0.180 118.835 118.700 -0.075 0.000 2.364 73 N HA -0.114 4.627 4.740 0.000 0.000 0.183 73 N C 1.756 177.191 175.510 -0.124 0.000 1.022 73 N CA 1.323 54.300 53.050 -0.122 0.000 0.883 73 N CB -0.226 38.112 38.487 -0.248 0.000 0.965 73 N HN 0.452 nan 8.380 nan 0.000 0.438 74 G N 1.217 109.953 108.800 -0.106 0.000 2.402 74 G HA2 -0.165 3.795 3.960 0.000 0.000 0.216 74 G HA3 -0.165 3.795 3.960 0.000 0.000 0.216 74 G C 1.612 176.470 174.900 -0.071 0.000 1.162 74 G CA 0.213 45.245 45.100 -0.114 0.000 0.777 74 G HN 0.206 nan 8.290 nan 0.000 0.539 75 L N -0.419 120.815 121.223 0.018 0.000 2.027 75 L HA 0.161 4.501 4.340 0.000 0.000 0.206 75 L C 2.394 179.331 176.870 0.112 0.000 1.074 75 L CA 1.364 56.254 54.840 0.083 0.000 0.745 75 L CB -0.649 41.532 42.059 0.203 0.000 0.898 75 L HN 0.160 nan 8.230 nan 0.000 0.433 76 F N 1.117 121.041 119.950 -0.044 0.000 2.091 76 F HA -0.264 4.263 4.527 0.000 0.000 0.299 76 F C 2.551 178.216 175.800 -0.225 0.000 1.103 76 F CA 2.084 59.990 58.000 -0.157 0.000 1.228 76 F CB -0.813 37.977 39.000 -0.349 0.000 0.984 76 F HN 0.454 nan 8.300 nan 0.000 0.477 77 E N 0.112 120.219 120.200 -0.156 0.000 2.085 77 E HA -0.296 4.054 4.350 0.000 0.000 0.194 77 E C 2.561 179.050 176.600 -0.184 0.000 0.994 77 E CA 1.451 57.691 56.400 -0.267 0.000 0.801 77 E CB -0.351 29.216 29.700 -0.221 0.000 0.743 77 E HN 0.401 nan 8.360 nan 0.000 0.453 78 R N 0.144 120.548 120.500 -0.159 0.000 2.083 78 R HA -0.188 4.152 4.340 0.000 0.000 0.237 78 R C 2.274 178.532 176.300 -0.069 0.000 1.137 78 R CA 1.449 57.433 56.100 -0.192 0.000 0.951 78 R CB -0.383 29.641 30.300 -0.459 0.000 0.851 78 R HN 0.235 nan 8.270 nan 0.000 0.434 79 A N 1.461 124.262 122.820 -0.032 0.000 1.837 79 A HA -0.208 4.112 4.320 0.000 0.000 0.216 79 A C 2.227 179.791 177.584 -0.033 0.000 1.210 79 A CA 1.788 53.745 52.037 -0.133 0.000 0.632 79 A CB -1.054 17.478 19.000 -0.781 0.000 0.843 79 A HN 0.384 nan 8.150 nan 0.000 0.448 80 L N -0.944 120.223 121.223 -0.094 0.000 2.103 80 L HA -0.315 4.026 4.340 0.000 0.000 0.215 80 L C 2.827 179.731 176.870 0.056 0.000 1.080 80 L CA 2.184 56.913 54.840 -0.185 0.000 0.764 80 L CB -0.609 41.117 42.059 -0.555 0.000 0.890 80 L HN 0.564 nan 8.230 nan 0.000 0.435 81 R N 0.438 120.939 120.500 0.002 0.000 2.062 81 R HA -0.163 4.177 4.340 0.000 0.000 0.231 81 R C 1.831 178.181 176.300 0.084 0.000 1.136 81 R CA 2.006 58.132 56.100 0.042 0.000 0.948 81 R CB -0.156 30.130 30.300 -0.024 0.000 0.845 81 R HN 0.235 nan 8.270 nan 0.000 0.430 82 D N 0.286 120.734 120.400 0.081 0.000 2.221 82 D HA -0.131 4.509 4.640 0.000 0.000 0.204 82 D C 1.564 177.962 176.300 0.163 0.000 0.982 82 D CA 1.092 55.158 54.000 0.110 0.000 0.857 82 D CB 0.038 40.938 40.800 0.168 0.000 0.934 82 D HN 0.350 nan 8.370 nan 0.000 0.475 83 I N -0.969 119.744 120.570 0.238 0.000 3.428 83 I HA 0.050 4.220 4.170 0.000 0.000 0.286 83 I C 1.587 177.853 176.117 0.248 0.000 1.287 83 I CA 0.580 62.074 61.300 0.324 0.000 1.396 83 I CB 0.120 38.416 38.000 0.494 0.000 1.062 83 I HN 0.183 nan 8.210 nan 0.000 0.471 84 G N 0.333 109.256 108.800 0.204 0.000 2.184 84 G HA2 -0.244 3.716 3.960 0.000 0.000 0.206 84 G HA3 -0.244 3.716 3.960 0.000 0.000 0.206 84 G C 0.283 175.235 174.900 0.085 0.000 0.995 84 G CA -0.594 44.562 45.100 0.092 0.000 0.651 84 G HN 0.140 nan 8.290 nan 0.000 0.511 85 F N 0.940 120.895 119.950 0.008 0.000 2.456 85 F HA 0.370 4.897 4.527 0.000 0.000 0.306 85 F C 1.231 177.019 175.800 -0.020 0.000 1.278 85 F CA 0.233 58.228 58.000 -0.009 0.000 1.264 85 F CB 0.385 39.367 39.000 -0.030 0.000 1.253 85 F HN 0.077 nan 8.300 nan 0.000 0.554 86 N N 0.577 119.412 118.700 0.225 0.000 2.558 86 N HA 0.515 5.255 4.740 0.000 0.000 0.242 86 N C -1.830 173.728 175.510 0.079 0.000 0.979 86 N CA -0.273 52.843 53.050 0.110 0.000 0.931 86 N CB 0.664 39.200 38.487 0.082 0.000 1.122 86 N HN 0.380 nan 8.380 nan 0.000 0.508 87 V N 1.024 120.952 119.914 0.024 0.000 3.040 87 V HA 0.778 4.898 4.120 0.000 0.000 0.312 87 V C -0.765 175.303 176.094 -0.044 0.000 1.115 87 V CA -1.065 61.210 62.300 -0.040 0.000 0.998 87 V CB 1.936 33.678 31.823 -0.136 0.000 1.042 87 V HN 0.686 nan 8.190 nan 0.000 0.433 88 R N 0.520 120.986 120.500 -0.056 0.000 2.663 88 R HA 0.703 5.044 4.340 0.000 0.000 0.267 88 R C -0.965 175.307 176.300 -0.046 0.000 1.038 88 R CA -0.594 55.486 56.100 -0.034 0.000 0.886 88 R CB 1.510 31.808 30.300 -0.003 0.000 1.249 88 R HN 0.612 nan 8.270 nan 0.000 0.463 89 S N 1.145 116.841 115.700 -0.007 0.000 2.669 89 S HA 0.588 5.058 4.470 0.000 0.000 0.270 89 S C -0.163 174.456 174.600 0.033 0.000 1.225 89 S CA -0.652 57.541 58.200 -0.011 0.000 0.991 89 S CB 0.550 63.786 63.200 0.060 0.000 0.987 89 S HN 0.346 nan 8.310 nan 0.000 0.552 90 L N 1.215 122.431 121.223 -0.011 0.000 2.393 90 L HA 0.584 4.924 4.340 0.000 0.000 0.260 90 L C -1.237 175.628 176.870 -0.009 0.000 1.002 90 L CA -0.690 54.162 54.840 0.020 0.000 0.818 90 L CB 1.471 43.537 42.059 0.011 0.000 1.369 90 L HN 0.384 nan 8.230 nan 0.000 0.412 91 L N 0.963 122.223 121.223 0.061 0.000 2.329 91 L HA 0.821 5.161 4.340 0.000 0.000 0.279 91 L C 0.189 177.117 176.870 0.097 0.000 1.014 91 L CA -0.360 54.506 54.840 0.044 0.000 0.814 91 L CB 1.997 44.102 42.059 0.077 0.000 1.257 91 L HN 0.733 nan 8.230 nan 0.000 0.424 92 G N 1.962 110.794 108.800 0.054 0.000 2.818 92 G HA2 0.704 4.664 3.960 0.000 0.000 0.286 92 G HA3 0.704 4.664 3.960 0.000 0.000 0.286 92 G C -1.305 173.689 174.900 0.156 0.000 1.364 92 G CA -0.793 44.422 45.100 0.191 0.000 0.938 92 G HN 0.495 nan 8.290 nan 0.000 0.490 93 R N -0.240 120.392 120.500 0.220 0.000 2.387 93 R HA 0.459 4.800 4.340 0.000 0.000 0.314 93 R C -0.804 175.639 176.300 0.238 0.000 0.958 93 R CA -0.674 55.529 56.100 0.172 0.000 0.846 93 R CB 2.333 32.706 30.300 0.122 0.000 1.147 93 R HN 0.244 nan 8.270 nan 0.000 0.447 94 V N 5.760 125.811 119.914 0.228 0.000 2.421 94 V HA 0.024 4.144 4.120 0.000 0.000 0.271 94 V C 1.374 177.607 176.094 0.231 0.000 1.031 94 V CA 0.366 62.842 62.300 0.293 0.000 1.032 94 V CB 0.027 32.020 31.823 0.282 0.000 1.009 94 V HN 0.783 nan 8.190 nan 0.000 0.477 95 I N 2.116 122.822 120.570 0.226 0.000 3.974 95 I HA 0.197 4.367 4.170 0.000 0.000 0.334 95 I C 1.529 177.735 176.117 0.149 0.000 1.437 95 I CA 0.029 61.416 61.300 0.145 0.000 1.113 95 I CB 0.044 38.092 38.000 0.080 0.000 1.063 95 I HN 0.426 nan 8.210 nan 0.000 0.400 96 L N 1.923 123.271 121.223 0.209 0.000 1.991 96 L HA -0.266 4.074 4.340 0.000 0.000 0.221 96 L C 2.868 179.860 176.870 0.203 0.000 1.079 96 L CA 2.576 57.546 54.840 0.218 0.000 0.778 96 L CB -0.582 41.612 42.059 0.225 0.000 0.893 96 L HN 0.587 nan 8.230 nan 0.000 0.437 97 S N -1.832 113.970 115.700 0.170 0.000 2.571 97 S HA -0.253 4.217 4.470 0.000 0.000 0.245 97 S C 0.841 175.588 174.600 0.244 0.000 0.976 97 S CA 0.600 58.901 58.200 0.168 0.000 0.954 97 S CB -0.644 62.631 63.200 0.125 0.000 0.756 97 S HN 0.605 nan 8.310 nan 0.000 0.535 98 H N 1.185 120.322 119.070 0.113 0.000 2.847 98 H HA -0.064 4.493 4.556 0.000 0.000 0.336 98 H C -2.630 172.750 175.328 0.087 0.000 1.221 98 H CA 0.485 56.592 56.048 0.099 0.000 1.162 98 H CB -1.988 27.829 29.762 0.092 0.000 1.566 98 H HN 0.388 nan 8.280 nan 0.000 0.430 99 P HA 0.204 nan 4.420 nan 0.000 0.272 99 P C 0.725 178.121 177.300 0.160 0.000 1.223 99 P CA 0.592 63.790 63.100 0.164 0.000 0.784 99 P CB 0.572 32.348 31.700 0.128 0.000 0.923 100 A N 1.597 124.498 122.820 0.135 0.000 1.933 100 A HA -0.006 4.315 4.320 0.000 0.000 0.218 100 A C 0.852 178.488 177.584 0.086 0.000 1.175 100 A CA 1.707 53.811 52.037 0.113 0.000 0.628 100 A CB -0.791 18.265 19.000 0.093 0.000 0.814 100 A HN 0.637 nan 8.150 nan 0.000 0.444 101 S N -1.674 114.071 115.700 0.076 0.000 2.549 101 S HA 0.621 5.092 4.470 0.000 0.000 0.280 101 S C -0.761 173.864 174.600 0.041 0.000 1.109 101 S CA -0.920 57.311 58.200 0.051 0.000 0.905 101 S CB 1.152 64.379 63.200 0.044 0.000 1.081 101 S HN 0.096 nan 8.310 nan 0.000 0.477 102 L N 2.674 123.911 121.223 0.023 0.000 2.640 102 L HA 0.241 4.581 4.340 0.000 0.000 0.280 102 L C -1.989 174.876 176.870 -0.009 0.000 1.229 102 L CA -0.186 54.663 54.840 0.015 0.000 0.919 102 L CB -0.911 41.151 42.059 0.005 0.000 1.168 102 L HN 0.583 nan 8.230 nan 0.000 0.496 103 P HA 0.384 nan 4.420 nan 0.000 0.278 103 P C -2.525 174.694 177.300 -0.136 0.000 1.266 103 P CA -1.259 61.804 63.100 -0.061 0.000 0.807 103 P CB 0.186 31.899 31.700 0.021 0.000 1.094 104 P HA 0.166 nan 4.420 nan 0.000 0.277 104 P C -0.607 176.571 177.300 -0.203 0.000 1.276 104 P CA -0.266 62.612 63.100 -0.369 0.000 0.788 104 P CB 0.595 31.814 31.700 -0.801 0.000 1.114 105 R N 0.130 120.541 120.500 -0.149 0.000 2.878 105 R HA 0.164 4.504 4.340 0.000 0.000 0.239 105 R C 0.901 177.227 176.300 0.044 0.000 1.515 105 R CA 0.099 56.188 56.100 -0.019 0.000 1.210 105 R CB -0.906 29.395 30.300 0.001 0.000 1.209 105 R HN 0.442 nan 8.270 nan 0.000 0.610 106 T N -0.422 114.181 114.554 0.082 0.000 3.035 106 T HA -0.063 4.287 4.350 0.000 0.000 0.259 106 T C 0.113 174.919 174.700 0.178 0.000 1.078 106 T CA 0.838 63.066 62.100 0.214 0.000 1.132 106 T CB -0.093 68.919 68.868 0.240 0.000 0.900 106 T HN 0.452 nan 8.240 nan 0.000 0.480 107 H N 1.502 120.526 119.070 -0.076 0.000 2.459 107 H HA 0.606 5.162 4.556 0.000 0.000 0.332 107 H C -0.113 175.009 175.328 -0.342 0.000 1.094 107 H CA -0.946 54.923 56.048 -0.300 0.000 1.224 107 H CB 0.734 30.313 29.762 -0.304 0.000 1.449 107 H HN -0.019 nan 8.280 nan 0.000 0.484 108 R N 3.941 123.795 120.500 -1.077 0.000 2.536 108 R HA 0.572 4.912 4.340 0.000 0.000 0.279 108 R C -1.363 174.335 176.300 -1.004 0.000 1.001 108 R CA -0.785 54.848 56.100 -0.778 0.000 1.027 108 R CB 0.570 30.455 30.300 -0.691 0.000 1.096 108 R HN 0.589 nan 8.270 nan 0.000 0.502 109 L N 0.270 121.139 121.223 -0.590 0.000 2.838 109 L HA 0.512 4.852 4.340 0.000 0.000 0.266 109 L C -1.933 174.742 176.870 -0.324 0.000 1.040 109 L CA -0.964 53.593 54.840 -0.473 0.000 0.906 109 L CB 1.036 42.805 42.059 -0.484 0.000 1.501 109 L HN 0.483 nan 8.230 nan 0.000 0.407 110 L N 1.332 122.390 121.223 -0.274 0.000 2.331 110 L HA 0.725 5.066 4.340 0.000 0.000 0.275 110 L C -1.015 175.757 176.870 -0.163 0.000 1.022 110 L CA -0.812 53.880 54.840 -0.246 0.000 0.812 110 L CB 1.896 43.731 42.059 -0.373 0.000 1.257 110 L HN 0.663 nan 8.230 nan 0.000 0.435 111 L N 3.025 124.182 121.223 -0.110 0.000 2.325 111 L HA 0.634 4.974 4.340 0.000 0.000 0.281 111 L C -0.885 175.973 176.870 -0.019 0.000 1.004 111 L CA -0.273 54.548 54.840 -0.031 0.000 0.823 111 L CB 1.759 43.823 42.059 0.010 0.000 1.236 111 L HN 0.251 nan 8.230 nan 0.000 0.415 112 V N 3.698 123.637 119.914 0.042 0.000 2.540 112 V HA 0.443 4.563 4.120 0.000 0.000 0.302 112 V C -0.687 175.524 176.094 0.194 0.000 1.035 112 V CA -0.752 61.596 62.300 0.081 0.000 0.873 112 V CB 1.753 33.594 31.823 0.030 0.000 0.992 112 V HN 0.727 nan 8.190 nan 0.000 0.428 113 D N 3.827 124.333 120.400 0.176 0.000 2.473 113 D HA 0.421 5.061 4.640 0.000 0.000 0.226 113 D C -1.131 175.285 176.300 0.193 0.000 1.089 113 D CA -0.001 54.112 54.000 0.188 0.000 0.883 113 D CB 1.630 42.499 40.800 0.116 0.000 1.029 113 D HN 0.325 nan 8.370 nan 0.000 0.517 114 V N 4.347 124.420 119.914 0.265 0.000 2.487 114 V HA 0.191 4.311 4.120 0.000 0.000 0.298 114 V C 0.088 176.314 176.094 0.220 0.000 1.028 114 V CA -0.949 61.452 62.300 0.167 0.000 0.860 114 V CB 1.487 33.344 31.823 0.056 0.000 0.991 114 V HN 0.680 nan 8.190 nan 0.000 0.427 115 E N 3.483 123.750 120.200 0.112 0.000 2.246 115 E HA -0.316 4.034 4.350 0.000 0.000 0.173 115 E C -0.047 176.632 176.600 0.133 0.000 1.532 115 E CA 0.709 57.175 56.400 0.109 0.000 0.672 115 E CB -1.731 28.039 29.700 0.116 0.000 1.078 115 E HN 0.858 nan 8.360 nan 0.000 0.338 116 D N -0.891 119.569 120.400 0.099 0.000 3.059 116 D HA -0.217 4.423 4.640 0.000 0.000 0.222 116 D C 0.041 176.390 176.300 0.082 0.000 1.185 116 D CA 2.037 56.084 54.000 0.079 0.000 0.904 116 D CB -0.488 40.345 40.800 0.055 0.000 1.122 116 D HN 0.800 nan 8.370 nan 0.000 0.410 117 E N -0.503 119.779 120.200 0.136 0.000 2.355 117 E HA 0.540 4.890 4.350 0.000 0.000 0.261 117 E C -0.102 176.565 176.600 0.110 0.000 0.943 117 E CA -0.679 55.758 56.400 0.060 0.000 0.806 117 E CB 1.411 31.097 29.700 -0.024 0.000 1.286 117 E HN -0.056 nan 8.360 nan 0.000 0.424 118 Q N 0.677 120.448 119.800 -0.049 0.000 2.325 118 Q HA 0.336 4.676 4.340 0.000 0.000 0.270 118 Q C -1.530 174.424 176.000 -0.077 0.000 1.020 118 Q CA -0.552 55.267 55.803 0.027 0.000 0.785 118 Q CB 1.497 30.223 28.738 -0.020 0.000 1.259 118 Q HN 0.350 nan 8.270 nan 0.000 0.452 119 W N 3.183 124.466 121.300 -0.028 0.000 2.799 119 W HA 0.639 5.299 4.660 0.000 0.000 0.349 119 W C -0.336 176.148 176.519 -0.059 0.000 1.100 119 W CA -0.794 56.528 57.345 -0.038 0.000 1.174 119 W CB 1.003 30.463 29.460 -0.000 0.000 1.427 119 W HN 0.448 nan 8.180 nan 0.000 0.547 120 I N 0.773 121.458 120.570 0.192 0.000 2.418 120 I HA 0.882 5.052 4.170 0.000 0.000 0.287 120 I C -0.431 175.738 176.117 0.086 0.000 1.008 120 I CA -1.106 60.234 61.300 0.067 0.000 1.104 120 I CB 1.420 39.426 38.000 0.010 0.000 1.264 120 I HN 0.384 nan 8.210 nan 0.000 0.438 121 A N 4.215 127.053 122.820 0.029 0.000 2.317 121 A HA 0.749 5.069 4.320 0.000 0.000 0.327 121 A C -1.157 176.457 177.584 0.050 0.000 1.178 121 A CA -0.335 51.781 52.037 0.131 0.000 0.817 121 A CB 1.226 20.227 19.000 0.001 0.000 1.189 121 A HN 0.828 nan 8.150 nan 0.000 0.489 122 D N 1.175 121.716 120.400 0.234 0.000 2.613 122 D HA 0.316 4.956 4.640 0.000 0.000 0.230 122 D C -0.003 176.363 176.300 0.109 0.000 1.365 122 D CA -0.017 54.045 54.000 0.103 0.000 0.976 122 D CB 1.467 42.358 40.800 0.153 0.000 1.415 122 D HN 0.582 nan 8.370 nan 0.000 0.589 123 V N 1.657 121.547 119.914 -0.039 0.000 3.578 123 V HA 0.509 4.629 4.120 0.000 0.000 0.290 123 V C 1.340 177.455 176.094 0.034 0.000 1.376 123 V CA 0.819 63.053 62.300 -0.110 0.000 1.083 123 V CB 0.746 32.289 31.823 -0.467 0.000 0.911 123 V HN 0.497 nan 8.190 nan 0.000 0.433 124 G N -0.780 108.089 108.800 0.116 0.000 3.189 124 G HA2 0.064 4.025 3.960 0.000 0.000 0.225 124 G HA3 0.064 4.025 3.960 0.000 0.000 0.225 124 G C 0.818 175.977 174.900 0.431 0.000 1.159 124 G CA 0.033 45.286 45.100 0.255 0.000 0.763 124 G HN 0.460 nan 8.290 nan 0.000 0.549 125 F N 1.932 121.988 119.950 0.177 0.000 2.802 125 F HA 0.321 4.849 4.527 0.000 0.000 0.300 125 F C 1.716 177.311 175.800 -0.342 0.000 1.168 125 F CA 0.641 58.631 58.000 -0.017 0.000 1.433 125 F CB 0.233 39.181 39.000 -0.087 0.000 1.115 125 F HN 0.326 nan 8.300 nan 0.000 0.582 126 G N 0.389 108.802 108.800 -0.645 0.000 2.509 126 G HA2 -0.328 3.632 3.960 0.000 0.000 0.259 126 G HA3 -0.328 3.632 3.960 0.000 0.000 0.259 126 G C 1.194 175.779 174.900 -0.526 0.000 1.169 126 G CA -0.143 44.152 45.100 -1.342 0.000 0.953 126 G HN 0.688 nan 8.290 nan 0.000 0.563 127 G N -0.564 107.959 108.800 -0.461 0.000 2.732 127 G HA2 -0.157 3.803 3.960 0.000 0.000 0.222 127 G HA3 -0.157 3.803 3.960 0.000 0.000 0.222 127 G C 1.379 176.215 174.900 -0.106 0.000 1.203 127 G CA 2.158 47.123 45.100 -0.225 0.000 0.780 127 G HN 1.087 nan 8.290 nan 0.000 0.621 128 Q N 0.991 120.752 119.800 -0.065 0.000 2.201 128 Q HA 0.280 4.620 4.340 0.000 0.000 0.217 128 Q C 0.633 176.711 176.000 0.131 0.000 0.860 128 Q CA -0.072 55.701 55.803 -0.050 0.000 0.984 128 Q CB 0.269 28.772 28.738 -0.392 0.000 1.095 128 Q HN 0.383 nan 8.270 nan 0.000 0.477 129 T N 0.050 114.706 114.554 0.170 0.000 2.788 129 T HA 0.058 4.409 4.350 0.000 0.000 0.333 129 T C 0.591 175.351 174.700 0.100 0.000 1.090 129 T CA -0.211 61.998 62.100 0.182 0.000 1.094 129 T CB 0.617 69.566 68.868 0.135 0.000 0.999 129 T HN 0.221 nan 8.240 nan 0.000 0.549 130 L N 1.425 122.652 121.223 0.007 0.000 2.472 130 L HA 0.270 4.610 4.340 0.000 0.000 0.260 130 L C 1.472 178.360 176.870 0.029 0.000 1.209 130 L CA -0.237 54.473 54.840 -0.218 0.000 0.817 130 L CB 0.435 42.355 42.059 -0.233 0.000 1.106 130 L HN 0.967 nan 8.230 nan 0.000 0.479 131 T N -2.331 112.127 114.554 -0.160 0.000 3.275 131 T HA 0.630 4.980 4.350 0.000 0.000 0.298 131 T C -0.223 174.229 174.700 -0.415 0.000 0.988 131 T CA -0.077 62.003 62.100 -0.034 0.000 0.936 131 T CB 0.491 69.465 68.868 0.177 0.000 1.159 131 T HN 0.677 nan 8.240 nan 0.000 0.519 132 A N 1.276 123.582 122.820 -0.858 0.000 2.573 132 A HA 0.707 5.027 4.320 0.000 0.000 0.299 132 A C -3.275 174.048 177.584 -0.435 0.000 1.060 132 A CA -1.376 50.283 52.037 -0.630 0.000 0.736 132 A CB 0.641 19.520 19.000 -0.203 0.000 1.280 132 A HN 0.052 nan 8.150 nan 0.000 0.401 133 P HA 0.316 nan 4.420 nan 0.000 0.270 133 P C -0.697 176.758 177.300 0.259 0.000 1.216 133 P CA 0.281 63.437 63.100 0.093 0.000 0.788 133 P CB 0.335 32.032 31.700 -0.005 0.000 0.883 134 L N 0.493 121.943 121.223 0.379 0.000 2.376 134 L HA 0.516 4.856 4.340 0.000 0.000 0.258 134 L C 0.399 177.324 176.870 0.092 0.000 1.013 134 L CA -1.060 53.918 54.840 0.230 0.000 0.822 134 L CB 2.233 44.320 42.059 0.047 0.000 1.388 134 L HN 0.255 nan 8.230 nan 0.000 0.413 135 R N 0.990 121.304 120.500 -0.311 0.000 2.404 135 R HA 0.441 4.781 4.340 0.000 0.000 0.291 135 R C -0.551 175.524 176.300 -0.375 0.000 1.025 135 R CA -0.713 54.978 56.100 -0.682 0.000 0.991 135 R CB 1.251 31.084 30.300 -0.778 0.000 1.053 135 R HN 0.452 nan 8.270 nan 0.000 0.479 136 L N 3.941 124.929 121.223 -0.392 0.000 2.505 136 L HA 0.050 4.391 4.340 0.000 0.000 0.279 136 L C -0.273 176.477 176.870 -0.200 0.000 1.211 136 L CA 0.764 55.352 54.840 -0.419 0.000 1.059 136 L CB -0.305 41.476 42.059 -0.463 0.000 1.340 136 L HN 0.518 nan 8.230 nan 0.000 0.447 137 Q N 1.835 121.589 119.800 -0.076 0.000 2.386 137 Q HA 0.520 4.860 4.340 0.000 0.000 0.274 137 Q C -0.955 175.119 176.000 0.124 0.000 1.011 137 Q CA -0.728 55.119 55.803 0.073 0.000 0.867 137 Q CB 2.467 31.181 28.738 -0.041 0.000 1.409 137 Q HN 0.606 nan 8.270 nan 0.000 0.395 138 A N 1.277 124.176 122.820 0.132 0.000 2.272 138 A HA 0.438 4.758 4.320 0.000 0.000 0.275 138 A C 0.374 177.938 177.584 -0.034 0.000 1.096 138 A CA 0.514 52.581 52.037 0.050 0.000 0.822 138 A CB 0.269 19.260 19.000 -0.016 0.000 1.088 138 A HN 0.959 nan 8.150 nan 0.000 0.495 139 E N -1.166 118.981 120.200 -0.088 0.000 4.931 139 E HA -0.271 4.079 4.350 0.000 0.000 0.176 139 E C 0.262 176.778 176.600 -0.141 0.000 1.336 139 E CA 2.202 58.520 56.400 -0.138 0.000 2.234 139 E CB -1.831 27.805 29.700 -0.106 0.000 1.887 139 E HN 0.661 nan 8.360 nan 0.000 0.354 140 I N 1.835 122.353 120.570 -0.087 0.000 3.477 140 I HA -0.147 4.023 4.170 0.000 0.000 0.295 140 I C 0.604 176.679 176.117 -0.070 0.000 1.225 140 I CA 0.668 61.928 61.300 -0.066 0.000 1.431 140 I CB -0.495 37.473 38.000 -0.052 0.000 1.516 140 I HN 0.296 nan 8.210 nan 0.000 0.603 141 A N 7.834 130.608 122.820 -0.076 0.000 2.535 141 A HA 0.078 4.398 4.320 0.000 0.000 0.290 141 A C 0.561 178.179 177.584 0.056 0.000 1.270 141 A CA -0.081 51.931 52.037 -0.042 0.000 0.937 141 A CB -0.305 18.706 19.000 0.017 0.000 1.096 141 A HN 0.738 nan 8.150 nan 0.000 0.534 142 Q N 1.049 120.896 119.800 0.077 0.000 2.354 142 Q HA 0.348 4.688 4.340 0.000 0.000 0.244 142 Q C -0.257 175.852 176.000 0.181 0.000 0.969 142 Q CA -0.273 55.595 55.803 0.108 0.000 0.885 142 Q CB 0.707 29.495 28.738 0.083 0.000 1.241 142 Q HN 0.748 nan 8.270 nan 0.000 0.461 143 Q N 0.439 120.330 119.800 0.151 0.000 2.266 143 Q HA 0.498 4.838 4.340 0.000 0.000 0.261 143 Q C -1.297 174.787 176.000 0.140 0.000 0.985 143 Q CA -0.097 55.803 55.803 0.162 0.000 0.873 143 Q CB 2.304 31.111 28.738 0.116 0.000 1.306 143 Q HN 0.566 nan 8.270 nan 0.000 0.447 144 T N 3.064 117.715 114.554 0.161 0.000 2.923 144 T HA 0.388 4.738 4.350 0.000 0.000 0.311 144 T C -2.193 172.569 174.700 0.102 0.000 1.183 144 T CA -1.694 60.468 62.100 0.102 0.000 1.020 144 T CB 1.267 70.158 68.868 0.038 0.000 1.165 144 T HN 0.352 nan 8.240 nan 0.000 0.482 145 P HA -0.114 nan 4.420 nan 0.000 0.219 145 P C 0.192 177.332 177.300 -0.267 0.000 1.145 145 P CA 1.511 64.575 63.100 -0.060 0.000 0.813 145 P CB 0.106 31.812 31.700 0.009 0.000 0.771 146 H N -3.434 115.642 119.070 0.011 0.000 2.923 146 H HA 0.538 5.094 4.556 0.000 0.000 0.268 146 H C 0.927 176.298 175.328 0.071 0.000 1.148 146 H CA 0.316 56.353 56.048 -0.018 0.000 1.146 146 H CB 0.718 30.405 29.762 -0.124 0.000 1.607 146 H HN 0.066 nan 8.280 nan 0.000 0.566 147 G N -0.486 108.481 108.800 0.279 0.000 2.349 147 G HA2 0.227 4.187 3.960 0.000 0.000 0.294 147 G HA3 0.227 4.187 3.960 0.000 0.000 0.294 147 G C -1.724 173.366 174.900 0.316 0.000 1.380 147 G CA -0.945 44.301 45.100 0.244 0.000 0.811 147 G HN 0.082 nan 8.290 nan 0.000 0.519 148 E N -0.263 119.995 120.200 0.097 0.000 2.145 148 E HA 0.640 4.990 4.350 0.000 0.000 0.270 148 E C -1.114 175.584 176.600 0.163 0.000 0.906 148 E CA -0.587 55.950 56.400 0.228 0.000 0.761 148 E CB 1.107 30.918 29.700 0.185 0.000 1.116 148 E HN 0.390 nan 8.360 nan 0.000 0.408 149 Y N 2.403 122.858 120.300 0.258 0.000 2.772 149 Y HA 0.622 5.172 4.550 0.000 0.000 0.324 149 Y C 0.663 176.632 175.900 0.117 0.000 1.169 149 Y CA -0.718 57.524 58.100 0.237 0.000 1.198 149 Y CB 1.246 39.771 38.460 0.109 0.000 1.402 149 Y HN 0.612 nan 8.280 nan 0.000 0.577 150 R N 0.067 120.665 120.500 0.164 0.000 3.197 150 R HA 0.761 5.101 4.340 0.000 0.000 0.271 150 R C -2.338 173.947 176.300 -0.025 0.000 0.931 150 R CA -1.087 54.988 56.100 -0.042 0.000 0.805 150 R CB 1.191 31.287 30.300 -0.340 0.000 1.572 150 R HN 0.841 nan 8.270 nan 0.000 0.462 151 L N -2.740 118.448 121.223 -0.059 0.000 2.845 151 L HA 0.575 4.915 4.340 0.000 0.000 0.256 151 L C -1.333 175.552 176.870 0.025 0.000 0.968 151 L CA -1.441 53.408 54.840 0.015 0.000 0.944 151 L CB 1.865 43.991 42.059 0.113 0.000 1.494 151 L HN 0.524 nan 8.230 nan 0.000 0.419 152 M N 1.308 120.916 119.600 0.014 0.000 2.840 152 M HA 0.468 4.949 4.480 0.000 0.000 0.283 152 M C -0.210 176.027 176.300 -0.105 0.000 1.136 152 M CA -0.297 54.971 55.300 -0.052 0.000 0.857 152 M CB 1.176 33.717 32.600 -0.099 0.000 1.644 152 M HN 0.878 nan 8.290 nan 0.000 0.520 153 Q N 0.827 120.465 119.800 -0.270 0.000 2.409 153 Q HA 0.185 4.525 4.340 0.000 0.000 0.345 153 Q C -1.207 174.537 176.000 -0.427 0.000 0.847 153 Q CA 0.016 55.490 55.803 -0.548 0.000 1.092 153 Q CB 0.690 28.846 28.738 -0.971 0.000 1.377 153 Q HN 0.707 nan 8.270 nan 0.000 0.399 154 E N 0.200 120.241 120.200 -0.266 0.000 2.694 154 E HA 0.118 4.469 4.350 0.000 0.000 0.250 154 E C 0.898 177.360 176.600 -0.230 0.000 0.963 154 E CA 0.902 57.183 56.400 -0.199 0.000 0.949 154 E CB 0.183 29.804 29.700 -0.132 0.000 0.911 154 E HN 0.635 nan 8.360 nan 0.000 0.500 155 G N 3.245 111.921 108.800 -0.206 0.000 2.574 155 G HA2 -0.394 3.566 3.960 0.000 0.000 0.282 155 G HA3 -0.394 3.566 3.960 0.000 0.000 0.282 155 G C 0.632 175.374 174.900 -0.264 0.000 1.257 155 G CA 0.098 45.083 45.100 -0.192 0.000 0.956 155 G HN 0.583 nan 8.290 nan 0.000 0.560 156 S N 0.748 116.324 115.700 -0.207 0.000 2.743 156 S HA 0.450 4.920 4.470 0.000 0.000 0.230 156 S C 0.989 175.439 174.600 -0.250 0.000 0.950 156 S CA 1.190 59.260 58.200 -0.217 0.000 0.976 156 S CB -1.122 62.010 63.200 -0.115 0.000 0.779 156 S HN 1.537 nan 8.310 nan 0.000 0.487 157 T N -2.148 112.214 114.554 -0.319 0.000 2.910 157 T HA 0.722 5.072 4.350 0.000 0.000 0.287 157 T C -1.077 173.363 174.700 -0.432 0.000 1.050 157 T CA -0.930 61.016 62.100 -0.257 0.000 1.011 157 T CB 0.811 69.609 68.868 -0.117 0.000 1.195 157 T HN 0.351 nan 8.240 nan 0.000 0.540 158 W N -0.011 121.075 121.300 -0.356 0.000 2.739 158 W HA 0.715 5.376 4.660 0.000 0.000 0.331 158 W C -0.475 175.910 176.519 -0.224 0.000 1.049 158 W CA -0.920 56.184 57.345 -0.400 0.000 1.234 158 W CB 1.352 30.337 29.460 -0.792 0.000 1.404 158 W HN 0.589 nan 8.180 nan 0.000 0.477 159 I N 2.338 122.980 120.570 0.119 0.000 3.204 159 I HA 0.646 4.817 4.170 0.000 0.000 0.313 159 I C -0.862 175.306 176.117 0.085 0.000 1.082 159 I CA -1.465 59.890 61.300 0.092 0.000 1.033 159 I CB 1.706 39.719 38.000 0.022 0.000 1.304 159 I HN 0.265 nan 8.210 nan 0.000 0.536 160 L N 1.454 122.662 121.223 -0.026 0.000 2.513 160 L HA 0.415 4.755 4.340 0.000 0.000 0.261 160 L C -1.718 175.120 176.870 -0.054 0.000 0.945 160 L CA -0.059 54.721 54.840 -0.100 0.000 0.848 160 L CB 2.101 43.901 42.059 -0.432 0.000 1.334 160 L HN 0.621 nan 8.230 nan 0.000 0.407 161 Q N 3.454 123.283 119.800 0.048 0.000 2.418 161 Q HA 0.612 4.953 4.340 0.000 0.000 0.282 161 Q C -1.570 174.602 176.000 0.288 0.000 1.044 161 Q CA -0.670 55.231 55.803 0.163 0.000 0.813 161 Q CB 2.599 31.400 28.738 0.105 0.000 1.428 161 Q HN 0.475 nan 8.270 nan 0.000 0.402 162 F N -1.509 118.415 119.950 -0.044 0.000 2.594 162 F HA 0.766 5.293 4.527 0.000 0.000 0.335 162 F C -0.545 175.156 175.800 -0.165 0.000 1.058 162 F CA -1.701 56.140 58.000 -0.266 0.000 0.981 162 F CB 1.097 39.722 39.000 -0.626 0.000 1.289 162 F HN 0.448 nan 8.300 nan 0.000 0.490 163 R N 0.777 120.907 120.500 -0.617 0.000 2.216 163 R HA 0.214 4.554 4.340 0.000 0.000 0.332 163 R C -0.879 174.914 176.300 -0.845 0.000 1.056 163 R CA -0.091 55.249 56.100 -1.266 0.000 0.901 163 R CB -0.146 29.246 30.300 -1.514 0.000 1.039 163 R HN 0.988 nan 8.270 nan 0.000 0.456 164 H N 4.163 122.587 119.070 -1.076 0.000 2.539 164 H HA 0.101 4.658 4.556 0.000 0.000 0.293 164 H C -1.153 174.079 175.328 -0.160 0.000 1.156 164 H CA -0.215 55.471 56.048 -0.604 0.000 1.012 164 H CB -0.398 28.953 29.762 -0.684 0.000 1.600 164 H HN 0.929 nan 8.280 nan 0.000 0.538 165 H N -0.561 118.391 119.070 -0.196 0.000 5.242 165 H HA -0.186 4.370 4.556 0.000 0.000 0.566 165 H C 0.760 175.980 175.328 -0.180 0.000 1.261 165 H CA 0.501 56.475 56.048 -0.123 0.000 1.070 165 H CB -0.816 28.928 29.762 -0.029 0.000 2.759 165 H HN 0.401 nan 8.280 nan 0.000 0.477 166 E N 1.906 121.836 120.200 -0.449 0.000 3.883 166 E HA -0.410 3.940 4.350 0.000 0.000 0.217 166 E C 0.638 176.825 176.600 -0.688 0.000 1.230 166 E CA 2.715 58.824 56.400 -0.484 0.000 2.071 166 E CB -1.257 28.289 29.700 -0.255 0.000 1.857 166 E HN 1.245 nan 8.360 nan 0.000 0.270 167 H N 0.351 118.960 119.070 -0.769 0.000 3.001 167 H HA 0.129 4.685 4.556 0.000 0.000 0.334 167 H C -0.340 174.653 175.328 -0.559 0.000 1.034 167 H CA 0.688 56.453 56.048 -0.472 0.000 1.420 167 H CB -0.223 29.325 29.762 -0.357 0.000 1.405 167 H HN 0.270 nan 8.280 nan 0.000 0.593 168 W N 1.956 122.950 121.300 -0.509 0.000 2.298 168 W HA 0.426 5.086 4.660 0.000 0.000 0.358 168 W C 0.347 176.513 176.519 -0.587 0.000 1.241 168 W CA -0.650 56.352 57.345 -0.571 0.000 1.385 168 W CB 0.748 30.022 29.460 -0.310 0.000 1.225 168 W HN 0.672 nan 8.180 nan 0.000 0.654 169 Q N 0.919 120.557 119.800 -0.270 0.000 2.268 169 Q HA 0.330 4.670 4.340 0.000 0.000 0.266 169 Q C -0.876 175.163 176.000 0.065 0.000 1.006 169 Q CA -0.385 55.338 55.803 -0.133 0.000 0.824 169 Q CB 1.732 30.341 28.738 -0.215 0.000 1.306 169 Q HN 0.438 nan 8.270 nan 0.000 0.424 170 S N 3.501 119.257 115.700 0.094 0.000 2.573 170 S HA 0.172 4.642 4.470 0.000 0.000 0.277 170 S C 0.580 175.271 174.600 0.153 0.000 1.346 170 S CA 0.364 58.618 58.200 0.090 0.000 1.034 170 S CB 0.604 63.822 63.200 0.029 0.000 0.879 170 S HN 0.724 nan 8.310 nan 0.000 0.528 171 M N 0.567 120.201 119.600 0.056 0.000 3.112 171 M HA 0.264 4.744 4.480 0.000 0.000 0.229 171 M C -0.968 175.399 176.300 0.112 0.000 1.673 171 M CA 0.406 55.708 55.300 0.004 0.000 1.303 171 M CB 0.490 32.880 32.600 -0.349 0.000 1.159 171 M HN 0.812 nan 8.290 nan 0.000 0.588 172 Y N -0.919 119.374 120.300 -0.011 0.000 2.558 172 Y HA 0.563 5.113 4.550 0.000 0.000 0.333 172 Y C -1.002 174.999 175.900 0.168 0.000 1.125 172 Y CA -2.626 55.515 58.100 0.068 0.000 1.039 172 Y CB 0.326 38.792 38.460 0.010 0.000 1.331 172 Y HN 0.314 nan 8.280 nan 0.000 0.456 173 C N 2.982 122.568 119.300 0.476 0.000 2.470 173 C HA 1.015 5.475 4.460 0.000 0.000 0.341 173 C C -0.702 174.646 174.990 0.598 0.000 1.190 173 C CA -0.902 58.381 59.018 0.442 0.000 1.904 173 C CB 0.426 28.289 27.740 0.206 0.000 2.354 173 C HN 1.265 nan 8.230 nan 0.000 0.509 174 F N 0.404 120.517 119.950 0.271 0.000 2.817 174 F HA 0.787 5.314 4.527 0.000 0.000 0.317 174 F C -1.499 174.455 175.800 0.257 0.000 1.168 174 F CA -0.852 57.283 58.000 0.226 0.000 0.911 174 F CB 0.823 39.957 39.000 0.224 0.000 1.337 174 F HN 0.812 nan 8.300 nan 0.000 0.464 175 D N 0.692 121.229 120.400 0.229 0.000 2.552 175 D HA 0.301 4.942 4.640 0.000 0.000 0.239 175 D C -0.504 175.935 176.300 0.232 0.000 1.139 175 D CA -0.554 53.532 54.000 0.142 0.000 0.914 175 D CB 2.174 43.037 40.800 0.104 0.000 1.461 175 D HN 0.590 nan 8.370 nan 0.000 0.462 176 L N 0.972 122.309 121.223 0.190 0.000 2.713 176 L HA 0.227 4.568 4.340 0.000 0.000 0.245 176 L C 1.363 178.306 176.870 0.120 0.000 1.169 176 L CA 0.346 55.288 54.840 0.169 0.000 0.962 176 L CB -0.794 41.354 42.059 0.148 0.000 1.161 176 L HN 0.558 nan 8.230 nan 0.000 0.427 177 G N -0.764 108.103 108.800 0.112 0.000 2.442 177 G HA2 0.351 4.311 3.960 0.000 0.000 0.249 177 G HA3 0.351 4.311 3.960 0.000 0.000 0.249 177 G C 0.086 175.019 174.900 0.055 0.000 1.263 177 G CA -0.490 44.651 45.100 0.069 0.000 0.846 177 G HN -0.052 nan 8.290 nan 0.000 0.555 178 V N 2.348 122.281 119.914 0.031 0.000 3.032 178 V HA 0.078 4.198 4.120 0.000 0.000 0.307 178 V C 0.197 176.284 176.094 -0.012 0.000 1.097 178 V CA 0.125 62.433 62.300 0.013 0.000 1.191 178 V CB 1.065 32.890 31.823 0.002 0.000 0.964 178 V HN 0.708 nan 8.190 nan 0.000 0.494 179 Q N 2.060 121.839 119.800 -0.034 0.000 2.484 179 Q HA 0.575 4.915 4.340 0.000 0.000 0.285 179 Q C -1.089 174.829 176.000 -0.136 0.000 1.097 179 Q CA -0.800 54.935 55.803 -0.113 0.000 0.802 179 Q CB 2.467 31.105 28.738 -0.167 0.000 1.444 179 Q HN 0.690 nan 8.270 nan 0.000 0.429 180 Q N 0.584 120.261 119.800 -0.204 0.000 2.416 180 Q HA 0.309 4.649 4.340 0.000 0.000 0.279 180 Q C 0.732 176.618 176.000 -0.190 0.000 1.101 180 Q CA -0.881 54.838 55.803 -0.141 0.000 0.830 180 Q CB 1.442 30.121 28.738 -0.099 0.000 1.402 180 Q HN 0.492 nan 8.270 nan 0.000 0.445 181 Q N 0.722 120.484 119.800 -0.063 0.000 2.062 181 Q HA -0.191 4.149 4.340 0.000 0.000 0.209 181 Q C 1.855 177.828 176.000 -0.045 0.000 0.996 181 Q CA 2.528 58.339 55.803 0.013 0.000 0.859 181 Q CB -0.266 28.485 28.738 0.021 0.000 0.920 181 Q HN 0.862 nan 8.270 nan 0.000 0.415 182 S N 0.896 116.552 115.700 -0.073 0.000 2.374 182 S HA -0.185 4.286 4.470 0.000 0.000 0.227 182 S C 1.441 175.972 174.600 -0.116 0.000 1.037 182 S CA 1.503 59.655 58.200 -0.080 0.000 1.024 182 S CB -0.374 62.781 63.200 -0.075 0.000 0.861 182 S HN 0.269 nan 8.310 nan 0.000 0.456 183 D N 1.342 121.632 120.400 -0.183 0.000 2.221 183 D HA -0.118 4.522 4.640 0.000 0.000 0.204 183 D C 1.649 177.827 176.300 -0.204 0.000 0.982 183 D CA 1.447 55.320 54.000 -0.211 0.000 0.857 183 D CB -0.378 40.259 40.800 -0.271 0.000 0.934 183 D HN 0.720 nan 8.370 nan 0.000 0.475 184 H N -0.805 118.231 119.070 -0.058 0.000 2.465 184 H HA 0.053 4.609 4.556 0.000 0.000 0.289 184 H C 2.253 177.362 175.328 -0.365 0.000 1.022 184 H CA 0.138 56.110 56.048 -0.127 0.000 1.340 184 H CB 0.462 30.244 29.762 0.032 0.000 1.437 184 H HN -0.074 nan 8.280 nan 0.000 0.539 185 V N 0.887 120.746 119.914 -0.093 0.000 2.343 185 V HA -0.304 3.816 4.120 0.000 0.000 0.247 185 V C 2.389 178.423 176.094 -0.100 0.000 1.051 185 V CA 1.928 64.160 62.300 -0.113 0.000 1.036 185 V CB -0.439 31.346 31.823 -0.064 0.000 0.654 185 V HN 0.438 nan 8.190 nan 0.000 0.451 186 M N 0.822 120.380 119.600 -0.070 0.000 2.086 186 M HA -0.068 4.412 4.480 0.000 0.000 0.261 186 M C 2.116 178.441 176.300 0.042 0.000 1.067 186 M CA 2.250 57.569 55.300 0.032 0.000 1.116 186 M CB -0.637 31.970 32.600 0.011 0.000 1.348 186 M HN 0.373 nan 8.290 nan 0.000 0.407 187 G N 0.485 109.208 108.800 -0.128 0.000 2.469 187 G HA2 -0.323 3.637 3.960 0.000 0.000 0.219 187 G HA3 -0.323 3.637 3.960 0.000 0.000 0.219 187 G C 1.370 176.027 174.900 -0.405 0.000 1.150 187 G CA 1.280 46.288 45.100 -0.154 0.000 0.763 187 G HN 0.632 nan 8.290 nan 0.000 0.561 188 N N -0.280 117.870 118.700 -0.917 0.000 2.120 188 N HA -0.139 4.601 4.740 0.000 0.000 0.188 188 N C 2.051 177.560 175.510 -0.001 0.000 1.024 188 N CA 1.103 53.827 53.050 -0.544 0.000 0.852 188 N CB -0.244 37.995 38.487 -0.414 0.000 1.003 188 N HN 0.237 nan 8.380 nan 0.000 0.424 189 F N 2.131 122.061 119.950 -0.033 0.000 2.091 189 F HA -0.216 4.311 4.527 0.000 0.000 0.299 189 F C 2.356 178.287 175.800 0.218 0.000 1.103 189 F CA 1.564 59.652 58.000 0.147 0.000 1.228 189 F CB -0.853 38.209 39.000 0.104 0.000 0.984 189 F HN 0.239 nan 8.300 nan 0.000 0.477 190 W N 1.031 122.345 121.300 0.023 0.000 2.304 190 W HA -0.277 4.383 4.660 0.000 0.000 0.328 190 W C 2.430 178.963 176.519 0.024 0.000 1.242 190 W CA 2.433 59.770 57.345 -0.014 0.000 1.243 190 W CB -1.028 28.431 29.460 -0.001 0.000 1.170 190 W HN 0.013 nan 8.180 nan 0.000 0.460 191 S N 0.825 116.642 115.700 0.195 0.000 2.387 191 S HA -0.197 4.273 4.470 0.000 0.000 0.230 191 S C 1.893 176.487 174.600 -0.011 0.000 1.035 191 S CA 1.965 60.244 58.200 0.133 0.000 1.014 191 S CB -0.685 62.571 63.200 0.092 0.000 0.836 191 S HN 0.425 nan 8.310 nan 0.000 0.466 192 A N -0.223 122.529 122.820 -0.112 0.000 2.147 192 A HA 0.106 4.426 4.320 0.000 0.000 0.211 192 A C 1.569 178.811 177.584 -0.571 0.000 1.160 192 A CA 0.424 52.276 52.037 -0.309 0.000 0.781 192 A CB -0.137 18.639 19.000 -0.374 0.000 0.842 192 A HN 0.530 nan 8.150 nan 0.000 0.475 193 H N -3.984 114.874 119.070 -0.352 0.000 2.927 193 H HA 0.028 4.584 4.556 0.000 0.000 0.255 193 H C -0.298 174.797 175.328 -0.388 0.000 0.974 193 H CA -0.501 55.285 56.048 -0.437 0.000 1.199 193 H CB -0.111 29.192 29.762 -0.764 0.000 1.447 193 H HN 0.564 nan 8.280 nan 0.000 0.467 194 W N 5.718 126.667 121.300 -0.586 0.000 2.607 194 W HA 0.087 4.747 4.660 0.000 0.000 0.336 194 W C -1.616 174.665 176.519 -0.396 0.000 1.439 194 W CA -2.020 54.917 57.345 -0.681 0.000 1.346 194 W CB 0.440 29.022 29.460 -1.465 0.000 1.425 194 W HN 0.038 nan 8.180 nan 0.000 0.565 195 P HA -0.336 nan 4.420 nan 0.000 0.219 195 P C 1.131 178.196 177.300 -0.391 0.000 1.153 195 P CA 2.187 65.007 63.100 -0.466 0.000 0.865 195 P CB 0.241 31.663 31.700 -0.463 0.000 0.788 196 Q N -1.056 118.250 119.800 -0.823 0.000 2.403 196 Q HA 0.099 4.439 4.340 0.000 0.000 0.203 196 Q C 0.664 176.697 176.000 0.055 0.000 0.932 196 Q CA 0.218 55.762 55.803 -0.433 0.000 0.945 196 Q CB -0.344 27.985 28.738 -0.683 0.000 1.045 196 Q HN 0.172 nan 8.270 nan 0.000 0.511 197 S N 2.101 117.888 115.700 0.145 0.000 2.516 197 S HA -0.030 4.440 4.470 0.000 0.000 0.282 197 S C 1.413 176.116 174.600 0.171 0.000 1.286 197 S CA -0.396 57.960 58.200 0.259 0.000 1.066 197 S CB 0.356 63.646 63.200 0.151 0.000 0.884 197 S HN 0.477 nan 8.310 nan 0.000 0.491 198 H N 4.866 124.006 119.070 0.117 0.000 2.456 198 H HA -0.118 4.438 4.556 0.000 0.000 0.296 198 H C 1.163 176.374 175.328 -0.194 0.000 1.079 198 H CA 1.472 57.471 56.048 -0.082 0.000 1.322 198 H CB -0.632 29.019 29.762 -0.185 0.000 1.388 198 H HN 0.751 nan 8.280 nan 0.000 0.538 199 F N 1.812 121.389 119.950 -0.622 0.000 2.529 199 F HA -0.019 4.508 4.527 0.000 0.000 0.297 199 F C 2.226 177.887 175.800 -0.231 0.000 1.114 199 F CA 0.917 58.727 58.000 -0.317 0.000 1.467 199 F CB -0.114 38.775 39.000 -0.185 0.000 1.096 199 F HN 0.149 nan 8.300 nan 0.000 0.586 200 R N -1.180 119.203 120.500 -0.195 0.000 2.334 200 R HA 0.104 4.444 4.340 0.000 0.000 0.216 200 R C 0.601 176.552 176.300 -0.580 0.000 0.905 200 R CA 0.220 56.090 56.100 -0.383 0.000 1.064 200 R CB -0.059 29.930 30.300 -0.518 0.000 1.046 200 R HN 0.381 nan 8.270 nan 0.000 0.508 201 H N 0.072 119.014 119.070 -0.214 0.000 2.672 201 H HA 0.190 4.746 4.556 0.000 0.000 0.277 201 H C -0.243 174.672 175.328 -0.687 0.000 1.074 201 H CA 0.201 56.032 56.048 -0.362 0.000 1.173 201 H CB 0.444 29.953 29.762 -0.422 0.000 1.558 201 H HN 0.369 nan 8.280 nan 0.000 0.539 202 H N -2.008 116.979 119.070 -0.138 0.000 3.081 202 H HA 0.112 4.668 4.556 0.000 0.000 0.322 202 H C -1.525 173.850 175.328 0.080 0.000 1.266 202 H CA -1.112 54.819 56.048 -0.195 0.000 1.279 202 H CB 0.994 30.603 29.762 -0.256 0.000 1.954 202 H HN -0.074 nan 8.280 nan 0.000 0.530 203 L N 2.493 123.892 121.223 0.294 0.000 2.410 203 L HA 0.320 4.660 4.340 0.000 0.000 0.273 203 L C -1.006 175.913 176.870 0.082 0.000 1.152 203 L CA 0.108 55.036 54.840 0.148 0.000 0.855 203 L CB 0.202 42.300 42.059 0.065 0.000 1.129 203 L HN 0.531 nan 8.230 nan 0.000 0.463 204 L N 6.899 128.187 121.223 0.108 0.000 2.372 204 L HA 0.554 4.894 4.340 0.000 0.000 0.274 204 L C -0.498 176.458 176.870 0.144 0.000 0.988 204 L CA -0.258 54.663 54.840 0.136 0.000 0.833 204 L CB 1.701 43.938 42.059 0.297 0.000 1.236 204 L HN 0.699 nan 8.230 nan 0.000 0.410 205 M N 3.454 123.095 119.600 0.069 0.000 2.501 205 M HA 0.644 5.124 4.480 0.000 0.000 0.293 205 M C -1.601 174.791 176.300 0.153 0.000 1.192 205 M CA -0.361 54.926 55.300 -0.021 0.000 0.886 205 M CB 2.838 35.118 32.600 -0.534 0.000 1.710 205 M HN 0.705 nan 8.290 nan 0.000 0.457 206 C N 3.737 123.220 119.300 0.306 0.000 2.871 206 C HA 0.729 5.189 4.460 0.000 0.000 0.378 206 C C -1.658 173.568 174.990 0.393 0.000 1.052 206 C CA -0.525 58.721 59.018 0.381 0.000 1.250 206 C CB 1.767 29.596 27.740 0.149 0.000 1.689 206 C HN 1.070 nan 8.230 nan 0.000 0.506 207 R N 4.044 124.813 120.500 0.448 0.000 2.744 207 R HA 0.584 4.924 4.340 0.000 0.000 0.279 207 R C -1.204 175.282 176.300 0.309 0.000 0.977 207 R CA -0.452 55.834 56.100 0.310 0.000 0.906 207 R CB 1.554 32.056 30.300 0.337 0.000 1.197 207 R HN 0.972 nan 8.270 nan 0.000 0.463 208 H N 2.753 121.870 119.070 0.077 0.000 2.479 208 H HA 0.422 4.978 4.556 0.000 0.000 0.335 208 H C -0.456 174.930 175.328 0.098 0.000 1.142 208 H CA -0.847 55.219 56.048 0.031 0.000 1.234 208 H CB 1.838 31.545 29.762 -0.093 0.000 1.503 208 H HN 0.218 nan 8.280 nan 0.000 0.510 209 L N 2.895 124.267 121.223 0.250 0.000 2.333 209 L HA 0.251 4.591 4.340 0.000 0.000 0.269 209 L C -1.598 175.404 176.870 0.221 0.000 1.010 209 L CA -2.067 52.895 54.840 0.202 0.000 0.818 209 L CB 1.854 44.015 42.059 0.170 0.000 1.306 209 L HN 0.446 nan 8.230 nan 0.000 0.430 210 P HA -0.189 nan 4.420 nan 0.000 0.214 210 P C -0.285 177.054 177.300 0.065 0.000 1.172 210 P CA 1.385 64.555 63.100 0.116 0.000 0.925 210 P CB 0.155 31.907 31.700 0.088 0.000 0.793 211 D N -0.951 119.491 120.400 0.069 0.000 2.563 211 D HA 0.217 4.857 4.640 0.000 0.000 0.222 211 D C 1.119 177.370 176.300 -0.082 0.000 1.145 211 D CA 0.334 54.345 54.000 0.020 0.000 1.001 211 D CB -0.640 40.236 40.800 0.127 0.000 1.049 211 D HN 0.166 nan 8.370 nan 0.000 0.515 212 G N 2.132 110.735 108.800 -0.328 0.000 2.280 212 G HA2 -0.242 3.718 3.960 0.000 0.000 0.282 212 G HA3 -0.242 3.718 3.960 0.000 0.000 0.282 212 G C 0.749 175.547 174.900 -0.170 0.000 1.000 212 G CA 0.378 45.141 45.100 -0.561 0.000 0.751 212 G HN 0.611 nan 8.290 nan 0.000 0.515 213 G N -0.730 108.107 108.800 0.062 0.000 2.434 213 G HA2 0.811 4.771 3.960 0.000 0.000 0.330 213 G HA3 0.811 4.771 3.960 0.000 0.000 0.330 213 G C -0.304 174.711 174.900 0.190 0.000 1.155 213 G CA -0.137 45.075 45.100 0.186 0.000 0.917 213 G HN 1.029 nan 8.290 nan 0.000 0.493 214 K N -0.268 120.238 120.400 0.177 0.000 2.575 214 K HA 0.603 4.923 4.320 0.000 0.000 0.279 214 K C -1.634 175.082 176.600 0.193 0.000 0.969 214 K CA -0.976 55.392 56.287 0.134 0.000 0.868 214 K CB 1.462 33.945 32.500 -0.029 0.000 1.457 214 K HN 0.361 nan 8.250 nan 0.000 0.426 215 L N 0.842 122.175 121.223 0.184 0.000 2.334 215 L HA 0.582 4.923 4.340 0.000 0.000 0.272 215 L C -0.615 176.443 176.870 0.315 0.000 1.020 215 L CA -0.969 53.964 54.840 0.155 0.000 0.812 215 L CB 2.270 44.325 42.059 -0.006 0.000 1.264 215 L HN 0.792 nan 8.230 nan 0.000 0.439 216 T N 2.939 117.671 114.554 0.297 0.000 3.170 216 T HA 0.408 4.758 4.350 0.000 0.000 0.315 216 T C -1.251 173.688 174.700 0.398 0.000 0.967 216 T CA -0.312 61.990 62.100 0.337 0.000 1.024 216 T CB 1.315 70.344 68.868 0.267 0.000 1.018 216 T HN 0.221 nan 8.240 nan 0.000 0.449 217 L N 3.866 125.339 121.223 0.417 0.000 2.329 217 L HA 0.840 5.180 4.340 0.000 0.000 0.279 217 L C -0.507 176.457 176.870 0.157 0.000 1.014 217 L CA 0.128 55.176 54.840 0.348 0.000 0.814 217 L CB 1.877 44.073 42.059 0.229 0.000 1.257 217 L HN 0.581 nan 8.230 nan 0.000 0.424 218 T N 4.264 118.906 114.554 0.147 0.000 3.103 218 T HA 0.444 4.795 4.350 0.000 0.000 0.352 218 T C -0.084 174.644 174.700 0.046 0.000 1.048 218 T CA -0.371 61.734 62.100 0.007 0.000 1.175 218 T CB 0.296 69.128 68.868 -0.059 0.000 1.029 218 T HN 0.811 nan 8.240 nan 0.000 0.498 219 N N 1.074 119.774 118.700 0.000 0.000 1.347 219 N HA -0.215 4.525 4.740 0.000 0.000 0.148 219 N C 0.115 175.585 175.510 -0.068 0.000 0.780 219 N CA 1.643 54.634 53.050 -0.097 0.000 1.015 219 N CB -0.988 37.460 38.487 -0.066 0.000 1.262 219 N HN 0.488 nan 8.380 nan 0.000 0.496 220 F N 0.019 120.090 119.950 0.202 0.000 2.765 220 F HA 0.182 4.709 4.527 0.000 0.000 0.302 220 F C 1.051 176.986 175.800 0.225 0.000 1.111 220 F CA 0.228 58.343 58.000 0.190 0.000 1.359 220 F CB -0.291 38.798 39.000 0.149 0.000 1.097 220 F HN 0.322 nan 8.300 nan 0.000 0.577 221 H N 0.853 120.098 119.070 0.292 0.000 2.911 221 H HA 0.100 4.656 4.556 0.000 0.000 0.273 221 H C -0.799 174.708 175.328 0.299 0.000 1.157 221 H CA -0.355 55.844 56.048 0.251 0.000 1.402 221 H CB -0.020 29.836 29.762 0.158 0.000 1.463 221 H HN 0.019 nan 8.280 nan 0.000 0.475 222 F N 3.618 123.696 119.950 0.212 0.000 2.399 222 F HA 0.368 4.895 4.527 0.000 0.000 0.334 222 F C -0.502 175.435 175.800 0.227 0.000 1.097 222 F CA -0.219 57.935 58.000 0.256 0.000 1.076 222 F CB 1.437 40.562 39.000 0.209 0.000 1.162 222 F HN 0.304 nan 8.300 nan 0.000 0.495 223 T N 5.928 120.094 114.554 -0.646 0.000 2.993 223 T HA 0.372 4.722 4.350 0.000 0.000 0.312 223 T C -1.194 173.141 174.700 -0.609 0.000 1.115 223 T CA -0.747 61.080 62.100 -0.454 0.000 1.027 223 T CB 1.736 70.579 68.868 -0.041 0.000 1.116 223 T HN 0.699 nan 8.240 nan 0.000 0.464 224 R N 1.645 121.877 120.500 -0.448 0.000 2.589 224 R HA 0.664 5.004 4.340 0.000 0.000 0.293 224 R C -1.572 174.653 176.300 -0.124 0.000 0.963 224 R CA -0.598 55.396 56.100 -0.176 0.000 0.905 224 R CB 0.910 31.163 30.300 -0.078 0.000 1.144 224 R HN 0.596 nan 8.270 nan 0.000 0.459 225 Y N 1.829 122.135 120.300 0.010 0.000 2.462 225 Y HA 0.358 4.908 4.550 0.000 0.000 0.346 225 Y C -0.231 175.751 175.900 0.136 0.000 0.976 225 Y CA -0.732 57.407 58.100 0.065 0.000 1.044 225 Y CB 1.763 40.245 38.460 0.036 0.000 1.230 225 Y HN 0.488 nan 8.280 nan 0.000 0.455 226 H N 3.035 122.214 119.070 0.183 0.000 2.589 226 H HA 0.227 4.783 4.556 0.000 0.000 0.351 226 H C -0.610 174.802 175.328 0.140 0.000 1.074 226 H CA -0.614 55.513 56.048 0.132 0.000 1.203 226 H CB 1.274 31.093 29.762 0.095 0.000 1.558 226 H HN 0.867 nan 8.280 nan 0.000 0.522 227 Q N 2.894 122.387 119.800 -0.513 0.000 2.411 227 Q HA -0.227 4.113 4.340 0.000 0.000 0.305 227 Q C 0.739 176.617 176.000 -0.204 0.000 1.273 227 Q CA 0.922 56.503 55.803 -0.369 0.000 0.895 227 Q CB -1.347 27.162 28.738 -0.383 0.000 1.198 227 Q HN 1.126 nan 8.270 nan 0.000 0.470 228 G N -0.158 108.565 108.800 -0.128 0.000 2.176 228 G HA2 -0.286 3.674 3.960 0.000 0.000 0.252 228 G HA3 -0.286 3.674 3.960 0.000 0.000 0.252 228 G C -0.358 174.378 174.900 -0.274 0.000 1.024 228 G CA 0.374 45.381 45.100 -0.155 0.000 0.755 228 G HN 0.587 nan 8.290 nan 0.000 0.507 229 H N -0.878 118.301 119.070 0.180 0.000 2.717 229 H HA 0.611 5.167 4.556 0.000 0.000 0.366 229 H C 0.388 175.718 175.328 0.003 0.000 1.132 229 H CA -0.205 55.913 56.048 0.117 0.000 1.180 229 H CB 1.858 31.658 29.762 0.063 0.000 1.678 229 H HN 0.493 nan 8.280 nan 0.000 0.537 230 A N 3.525 126.340 122.820 -0.009 0.000 2.785 230 A HA 0.284 4.604 4.320 0.000 0.000 0.294 230 A C 0.095 177.586 177.584 -0.154 0.000 1.597 230 A CA -0.292 51.551 52.037 -0.323 0.000 1.283 230 A CB -1.060 17.792 19.000 -0.247 0.000 1.088 230 A HN 0.318 nan 8.150 nan 0.000 0.568 231 V N 3.613 123.450 119.914 -0.128 0.000 2.348 231 V HA 0.377 4.497 4.120 0.000 0.000 0.270 231 V C 0.261 176.308 176.094 -0.078 0.000 1.037 231 V CA -0.205 62.066 62.300 -0.049 0.000 0.872 231 V CB 0.081 31.917 31.823 0.020 0.000 1.002 231 V HN 1.074 nan 8.190 nan 0.000 0.464 232 E N 4.486 124.651 120.200 -0.059 0.000 7.553 232 E HA -0.160 4.190 4.350 0.000 0.000 0.436 232 E C -1.073 175.482 176.600 -0.075 0.000 0.418 232 E CA 0.084 56.461 56.400 -0.039 0.000 0.779 232 E CB -0.048 29.653 29.700 0.002 0.000 0.959 232 E HN 0.834 nan 8.360 nan 0.000 0.263 233 Q N 2.809 122.588 119.800 -0.036 0.000 2.589 233 Q HA 0.395 4.735 4.340 0.000 0.000 0.245 233 Q C -0.937 175.039 176.000 -0.039 0.000 0.931 233 Q CA -0.639 55.135 55.803 -0.047 0.000 0.730 233 Q CB 2.174 30.904 28.738 -0.014 0.000 1.315 233 Q HN 0.301 nan 8.270 nan 0.000 0.469 234 V N 2.356 122.307 119.914 0.063 0.000 2.539 234 V HA 0.276 4.396 4.120 0.000 0.000 0.292 234 V C 0.217 176.321 176.094 0.016 0.000 1.045 234 V CA -0.669 61.680 62.300 0.082 0.000 0.945 234 V CB 1.725 33.672 31.823 0.207 0.000 0.993 234 V HN 0.669 nan 8.190 nan 0.000 0.464 235 N N 3.921 122.604 118.700 -0.028 0.000 2.817 235 N HA 0.173 4.913 4.740 0.000 0.000 0.234 235 N C -0.539 174.992 175.510 0.035 0.000 1.066 235 N CA -0.339 52.702 53.050 -0.016 0.000 0.926 235 N CB 1.306 39.764 38.487 -0.049 0.000 1.176 235 N HN 0.435 nan 8.380 nan 0.000 0.506 236 V N 5.126 125.100 119.914 0.099 0.000 2.678 236 V HA -0.028 4.092 4.120 0.000 0.000 0.304 236 V C -0.834 175.144 176.094 -0.193 0.000 1.086 236 V CA -0.267 62.044 62.300 0.019 0.000 1.246 236 V CB 0.575 32.486 31.823 0.147 0.000 0.861 236 V HN 0.619 nan 8.190 nan 0.000 0.491 237 P HA 0.083 nan 4.420 nan 0.000 0.245 237 P C -0.056 177.020 177.300 -0.374 0.000 1.206 237 P CA 0.625 63.568 63.100 -0.262 0.000 0.781 237 P CB 0.433 32.056 31.700 -0.130 0.000 0.994 238 D N -2.441 117.715 120.400 -0.407 0.000 2.694 238 D HA 0.017 4.657 4.640 0.000 0.000 0.260 238 D C 0.724 176.949 176.300 -0.125 0.000 1.250 238 D CA -0.657 53.163 54.000 -0.300 0.000 0.763 238 D CB 1.410 42.135 40.800 -0.124 0.000 1.311 238 D HN -0.332 nan 8.370 nan 0.000 0.420 239 V N 0.208 120.144 119.914 0.036 0.000 2.255 239 V HA -0.158 3.962 4.120 0.000 0.000 0.247 239 V C -0.854 175.343 176.094 0.172 0.000 1.051 239 V CA 2.167 64.593 62.300 0.211 0.000 1.018 239 V CB -1.788 30.132 31.823 0.162 0.000 0.641 239 V HN 0.535 nan 8.190 nan 0.000 0.445 240 P HA -0.208 nan 4.420 nan 0.000 0.215 240 P C 2.188 179.575 177.300 0.145 0.000 1.163 240 P CA 2.370 65.532 63.100 0.103 0.000 0.894 240 P CB -0.170 31.556 31.700 0.044 0.000 0.791 241 S N -1.179 114.570 115.700 0.082 0.000 2.370 241 S HA -0.186 4.284 4.470 0.000 0.000 0.226 241 S C 1.795 176.461 174.600 0.109 0.000 1.033 241 S CA 1.244 59.482 58.200 0.063 0.000 1.011 241 S CB -1.042 62.161 63.200 0.005 0.000 0.852 241 S HN -0.040 nan 8.310 nan 0.000 0.457 242 L N 0.458 121.788 121.223 0.179 0.000 2.093 242 L HA 0.061 4.402 4.340 0.000 0.000 0.208 242 L C 2.005 179.026 176.870 0.252 0.000 1.085 242 L CA 1.883 56.872 54.840 0.247 0.000 0.755 242 L CB -1.145 41.163 42.059 0.415 0.000 0.904 242 L HN 0.462 nan 8.230 nan 0.000 0.435 243 Y N 0.185 120.564 120.300 0.133 0.000 2.151 243 Y HA -0.340 4.210 4.550 0.000 0.000 0.284 243 Y C 2.763 178.706 175.900 0.073 0.000 1.166 243 Y CA 2.298 60.466 58.100 0.115 0.000 1.163 243 Y CB -0.385 38.127 38.460 0.085 0.000 0.974 243 Y HN 0.378 nan 8.280 nan 0.000 0.511 244 Q N -0.032 119.835 119.800 0.112 0.000 2.020 244 Q HA -0.172 4.169 4.340 0.000 0.000 0.202 244 Q C 2.234 178.225 176.000 -0.014 0.000 0.982 244 Q CA 1.832 57.638 55.803 0.006 0.000 0.838 244 Q CB -0.904 27.856 28.738 0.038 0.000 0.899 244 Q HN 0.518 nan 8.270 nan 0.000 0.423 245 L N -0.113 121.119 121.223 0.016 0.000 2.129 245 L HA -0.161 4.179 4.340 0.000 0.000 0.212 245 L C 1.815 178.758 176.870 0.121 0.000 1.087 245 L CA 1.684 56.520 54.840 -0.007 0.000 0.757 245 L CB -0.568 41.464 42.059 -0.046 0.000 0.896 245 L HN 0.363 nan 8.230 nan 0.000 0.434 246 L N -1.220 120.079 121.223 0.127 0.000 2.093 246 L HA -0.212 4.128 4.340 0.000 0.000 0.208 246 L C 2.595 179.549 176.870 0.140 0.000 1.085 246 L CA 1.441 56.390 54.840 0.182 0.000 0.755 246 L CB -0.547 41.566 42.059 0.089 0.000 0.904 246 L HN 0.424 nan 8.230 nan 0.000 0.435 247 Q N -0.853 118.937 119.800 -0.016 0.000 2.096 247 Q HA -0.171 4.169 4.340 0.000 0.000 0.197 247 Q C 2.099 178.100 176.000 0.001 0.000 0.964 247 Q CA 0.820 56.594 55.803 -0.047 0.000 0.838 247 Q CB -0.009 28.638 28.738 -0.152 0.000 0.906 247 Q HN 0.374 nan 8.270 nan 0.000 0.444 248 Q N 0.873 120.668 119.800 -0.009 0.000 1.890 248 Q HA -0.177 4.163 4.340 0.000 0.000 0.208 248 Q C 2.094 178.077 176.000 -0.030 0.000 0.982 248 Q CA 1.523 57.312 55.803 -0.024 0.000 0.856 248 Q CB -0.107 28.601 28.738 -0.050 0.000 0.915 248 Q HN 0.138 nan 8.270 nan 0.000 0.427 249 Q N -0.764 118.986 119.800 -0.083 0.000 2.096 249 Q HA -0.085 4.255 4.340 0.000 0.000 0.204 249 Q C 1.674 177.485 176.000 -0.314 0.000 0.982 249 Q CA 1.594 57.257 55.803 -0.233 0.000 0.850 249 Q CB -0.130 28.336 28.738 -0.453 0.000 0.901 249 Q HN 0.373 nan 8.270 nan 0.000 0.422 250 F N -1.885 118.114 119.950 0.081 0.000 2.714 250 F HA 0.323 4.850 4.527 0.000 0.000 0.294 250 F C 1.269 177.107 175.800 0.063 0.000 1.120 250 F CA 0.375 58.435 58.000 0.100 0.000 1.398 250 F CB 0.298 39.367 39.000 0.116 0.000 1.120 250 F HN 0.095 nan 8.300 nan 0.000 0.589 251 G N 2.021 110.931 108.800 0.182 0.000 2.324 251 G HA2 -0.270 3.691 3.960 0.000 0.000 0.292 251 G HA3 -0.270 3.691 3.960 0.000 0.000 0.292 251 G C -0.512 174.445 174.900 0.095 0.000 1.079 251 G CA -0.420 44.742 45.100 0.103 0.000 1.026 251 G HN 0.182 nan 8.290 nan 0.000 0.506 252 L N 0.912 122.190 121.223 0.092 0.000 2.292 252 L HA 0.671 5.011 4.340 0.000 0.000 0.284 252 L C 1.253 178.112 176.870 -0.018 0.000 1.065 252 L CA 0.376 55.253 54.840 0.062 0.000 0.806 252 L CB 1.411 43.525 42.059 0.091 0.000 1.175 252 L HN 0.379 nan 8.230 nan 0.000 0.431 253 G N 4.078 112.876 108.800 -0.003 0.000 2.916 253 G HA2 0.186 4.146 3.960 0.000 0.000 0.280 253 G HA3 0.186 4.146 3.960 0.000 0.000 0.280 253 G C 0.881 175.710 174.900 -0.118 0.000 0.758 253 G CA -0.296 44.780 45.100 -0.039 0.000 1.993 253 G HN 0.587 nan 8.290 nan 0.000 0.564 254 V N 1.985 121.740 119.914 -0.265 0.000 3.026 254 V HA -0.061 4.059 4.120 0.000 0.000 0.265 254 V C 0.896 176.801 176.094 -0.315 0.000 1.121 254 V CA 1.034 63.023 62.300 -0.518 0.000 1.142 254 V CB -0.618 30.798 31.823 -0.678 0.000 0.730 254 V HN 0.573 nan 8.190 nan 0.000 0.503 255 N N 0.144 118.753 118.700 -0.153 0.000 2.531 255 N HA 0.428 5.168 4.740 0.000 0.000 0.290 255 N C -1.253 174.237 175.510 -0.032 0.000 1.257 255 N CA -0.366 52.639 53.050 -0.076 0.000 0.863 255 N CB 1.959 40.416 38.487 -0.050 0.000 1.320 255 N HN 0.119 nan 8.380 nan 0.000 0.538 256 D N -0.032 120.361 120.400 -0.011 0.000 2.653 256 D HA -0.097 4.544 4.640 0.000 0.000 0.117 256 D C 0.672 176.974 176.300 0.002 0.000 0.770 256 D CA -0.203 53.795 54.000 -0.003 0.000 1.454 256 D CB 0.128 40.935 40.800 0.012 0.000 4.603 256 D HN 0.175 nan 8.370 nan 0.000 0.832 257 V N 4.608 124.516 119.914 -0.010 0.000 2.257 257 V HA -0.317 3.803 4.120 0.000 0.000 0.257 257 V C 2.470 178.568 176.094 0.007 0.000 1.077 257 V CA 2.748 65.046 62.300 -0.004 0.000 1.063 257 V CB -0.460 31.354 31.823 -0.015 0.000 0.664 257 V HN 0.587 nan 8.190 nan 0.000 0.450 258 K N -0.796 119.585 120.400 -0.030 0.000 2.079 258 K HA 0.014 4.334 4.320 0.000 0.000 0.214 258 K C 2.000 178.679 176.600 0.133 0.000 1.024 258 K CA 0.845 57.124 56.287 -0.014 0.000 0.948 258 K CB -0.182 32.190 32.500 -0.213 0.000 0.830 258 K HN 0.615 nan 8.250 nan 0.000 0.452 259 H N 0.127 119.239 119.070 0.070 0.000 2.562 259 H HA 0.095 4.652 4.556 0.000 0.000 0.272 259 H C 0.756 176.177 175.328 0.155 0.000 1.019 259 H CA -0.486 55.618 56.048 0.093 0.000 1.160 259 H CB 0.091 29.897 29.762 0.075 0.000 1.334 259 H HN 0.237 nan 8.280 nan 0.000 0.611 260 G N 0.819 109.747 108.800 0.214 0.000 2.616 260 G HA2 0.364 4.324 3.960 0.000 0.000 0.268 260 G HA3 0.364 4.324 3.960 0.000 0.000 0.268 260 G C -0.617 174.451 174.900 0.280 0.000 1.213 260 G CA -0.461 44.723 45.100 0.140 0.000 0.926 260 G HN 0.335 nan 8.290 nan 0.000 0.523 261 F N -1.459 118.551 119.950 0.101 0.000 2.622 261 F HA 0.562 5.090 4.527 0.000 0.000 0.318 261 F C 0.016 175.906 175.800 0.150 0.000 1.135 261 F CA -1.045 57.014 58.000 0.098 0.000 1.015 261 F CB 0.551 39.599 39.000 0.079 0.000 1.275 261 F HN 0.766 nan 8.300 nan 0.000 0.457 262 T N -1.083 113.598 114.554 0.211 0.000 2.680 262 T HA 0.100 4.450 4.350 0.000 0.000 0.314 262 T C 0.797 175.465 174.700 -0.053 0.000 1.045 262 T CA 0.529 62.657 62.100 0.047 0.000 1.025 262 T CB 1.104 69.973 68.868 0.002 0.000 1.000 262 T HN 0.984 nan 8.240 nan 0.000 0.535 263 E N 0.204 120.103 120.200 -0.502 0.000 2.230 263 E HA -0.019 4.331 4.350 0.000 0.000 0.192 263 E C 2.250 178.682 176.600 -0.280 0.000 0.987 263 E CA 0.754 56.626 56.400 -0.879 0.000 0.841 263 E CB -0.451 28.483 29.700 -1.276 0.000 0.783 263 E HN 0.821 nan 8.360 nan 0.000 0.481 264 A N 1.214 123.934 122.820 -0.168 0.000 2.015 264 A HA -0.167 4.153 4.320 0.000 0.000 0.219 264 A C 1.828 179.391 177.584 -0.034 0.000 1.163 264 A CA 1.202 53.192 52.037 -0.079 0.000 0.646 264 A CB -0.309 18.656 19.000 -0.057 0.000 0.806 264 A HN 0.284 nan 8.150 nan 0.000 0.448 265 E N -0.824 119.379 120.200 0.005 0.000 2.107 265 E HA -0.137 4.214 4.350 0.000 0.000 0.191 265 E C 1.857 178.462 176.600 0.007 0.000 0.982 265 E CA 1.024 57.439 56.400 0.024 0.000 0.809 265 E CB -0.200 29.556 29.700 0.093 0.000 0.756 265 E HN 0.517 nan 8.360 nan 0.000 0.459 266 L N 0.884 122.152 121.223 0.075 0.000 2.141 266 L HA -0.071 4.269 4.340 0.000 0.000 0.209 266 L C 2.116 178.997 176.870 0.019 0.000 1.094 266 L CA 1.536 56.417 54.840 0.069 0.000 0.763 266 L CB -0.361 41.851 42.059 0.254 0.000 0.908 266 L HN 0.011 nan 8.230 nan 0.000 0.437 267 A N -0.360 122.467 122.820 0.012 0.000 1.873 267 A HA -0.086 4.234 4.320 0.000 0.000 0.215 267 A C 2.465 180.028 177.584 -0.034 0.000 1.186 267 A CA 1.645 53.690 52.037 0.013 0.000 0.616 267 A CB -1.192 17.810 19.000 0.003 0.000 0.823 267 A HN 0.525 nan 8.150 nan 0.000 0.442 268 A N -0.656 122.131 122.820 -0.056 0.000 1.978 268 A HA -0.002 4.318 4.320 0.000 0.000 0.220 268 A C 2.216 179.704 177.584 -0.161 0.000 1.170 268 A CA 1.802 53.786 52.037 -0.089 0.000 0.636 268 A CB -0.830 18.125 19.000 -0.076 0.000 0.810 268 A HN 0.374 nan 8.150 nan 0.000 0.448 269 V N -0.269 119.539 119.914 -0.177 0.000 2.307 269 V HA -0.233 3.887 4.120 0.000 0.000 0.245 269 V C 2.511 178.325 176.094 -0.466 0.000 1.045 269 V CA 1.903 64.029 62.300 -0.290 0.000 1.024 269 V CB -0.539 31.143 31.823 -0.236 0.000 0.651 269 V HN 0.512 nan 8.190 nan 0.000 0.449 270 M N -0.345 119.077 119.600 -0.297 0.000 2.492 270 M HA 0.076 4.556 4.480 0.000 0.000 0.262 270 M C 2.221 178.378 176.300 -0.239 0.000 1.090 270 M CA 1.324 56.444 55.300 -0.300 0.000 1.110 270 M CB -1.466 31.068 32.600 -0.109 0.000 1.407 270 M HN 0.383 nan 8.290 nan 0.000 0.470 271 A N 0.318 123.023 122.820 -0.192 0.000 1.969 271 A HA 0.094 4.414 4.320 0.000 0.000 0.218 271 A C 2.391 179.887 177.584 -0.147 0.000 1.169 271 A CA 1.545 53.523 52.037 -0.098 0.000 0.635 271 A CB -0.659 18.301 19.000 -0.068 0.000 0.810 271 A HN 0.446 nan 8.150 nan 0.000 0.445 272 A N -0.988 121.617 122.820 -0.358 0.000 2.076 272 A HA 0.194 4.514 4.320 0.000 0.000 0.220 272 A C 0.693 178.263 177.584 -0.024 0.000 1.160 272 A CA 0.839 52.694 52.037 -0.303 0.000 0.653 272 A CB -0.495 18.187 19.000 -0.531 0.000 0.801 272 A HN 0.389 nan 8.150 nan 0.000 0.455 273 F N 0.000 119.960 119.950 0.016 0.000 2.286 273 F HA 0.000 4.527 4.527 0.000 0.000 0.279 273 F CA 0.000 58.019 58.000 0.032 0.000 1.383 273 F CB 0.000 39.011 39.000 0.018 0.000 1.145 273 F HN 0.000 nan 8.300 nan 0.000 0.574