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_B 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 0.000 175.416 175.328 0.146 0.000 0.993 0 H CA 0.000 56.104 56.048 0.093 0.000 1.023 0 H CB 0.000 29.811 29.762 0.082 0.000 1.292 1 M N 3.708 123.395 119.600 0.146 0.000 2.215 1 M HA 0.124 4.604 4.480 -0.000 0.000 0.251 1 M C -0.462 176.005 176.300 0.278 0.000 0.987 1 M CA -0.507 54.981 55.300 0.314 0.000 1.025 1 M CB 1.378 34.113 32.600 0.225 0.000 2.064 1 M HN 0.758 nan 8.290 nan 0.000 0.473 2 T N -0.682 114.113 114.554 0.402 0.000 2.860 2 T HA 0.164 4.514 4.350 -0.000 0.000 0.299 2 T C 1.153 176.004 174.700 0.252 0.000 1.045 2 T CA 0.095 62.386 62.100 0.319 0.000 1.071 2 T CB 1.526 70.559 68.868 0.276 0.000 0.985 2 T HN 0.663 nan 8.240 nan 0.000 0.537 3 S N 0.925 116.754 115.700 0.215 0.000 2.380 3 S HA -0.186 4.284 4.470 -0.000 0.000 0.229 3 S C 1.480 176.248 174.600 0.281 0.000 1.043 3 S CA 1.681 60.008 58.200 0.212 0.000 1.038 3 S CB -0.968 62.341 63.200 0.182 0.000 0.872 3 S HN 0.693 nan 8.310 nan 0.000 0.456 4 F N 1.713 121.737 119.950 0.124 0.000 2.039 4 F HA 0.055 4.582 4.527 -0.000 0.000 0.294 4 F C 1.888 177.735 175.800 0.078 0.000 1.130 4 F CA 1.368 59.413 58.000 0.075 0.000 1.189 4 F CB -1.071 37.927 39.000 -0.002 0.000 0.983 4 F HN 0.240 nan 8.300 nan 0.000 0.471 5 L N 0.787 121.974 121.223 -0.059 0.000 2.171 5 L HA -0.296 4.044 4.340 -0.000 0.000 0.216 5 L C 2.345 179.134 176.870 -0.135 0.000 1.084 5 L CA 2.277 56.988 54.840 -0.215 0.000 0.771 5 L CB -1.521 40.600 42.059 0.103 0.000 0.890 5 L HN 0.459 nan 8.230 nan 0.000 0.437 6 H N -0.570 118.495 119.070 -0.007 0.000 2.269 6 H HA -0.074 4.482 4.556 -0.000 0.000 0.299 6 H C 2.023 177.363 175.328 0.020 0.000 1.058 6 H CA 2.076 58.180 56.048 0.094 0.000 1.246 6 H CB -0.427 29.395 29.762 0.100 0.000 1.376 6 H HN 0.276 nan 8.280 nan 0.000 0.503 7 A N -0.434 122.279 122.820 -0.178 0.000 2.186 7 A HA -0.175 4.144 4.320 -0.000 0.000 0.219 7 A C 2.212 179.632 177.584 -0.273 0.000 1.159 7 A CA 1.471 53.375 52.037 -0.222 0.000 0.680 7 A CB -1.248 17.777 19.000 0.041 0.000 0.787 7 A HN 0.702 nan 8.150 nan 0.000 0.467 8 Y N -0.335 119.614 120.300 -0.585 0.000 2.109 8 Y HA -0.167 4.383 4.550 -0.000 0.000 0.285 8 Y C 1.832 177.465 175.900 -0.445 0.000 1.131 8 Y CA 1.644 59.333 58.100 -0.685 0.000 1.121 8 Y CB -0.690 37.160 38.460 -1.016 0.000 0.987 8 Y HN 0.291 nan 8.280 nan 0.000 0.495 9 F N 0.288 120.074 119.950 -0.274 0.000 2.126 9 F HA -0.209 4.318 4.527 -0.000 0.000 0.299 9 F C 2.532 178.160 175.800 -0.287 0.000 1.096 9 F CA 1.910 59.742 58.000 -0.280 0.000 1.255 9 F CB -1.447 37.494 39.000 -0.099 0.000 0.997 9 F HN -0.009 nan 8.300 nan 0.000 0.479 10 T N -0.400 114.088 114.554 -0.110 0.000 2.684 10 T HA -0.267 4.083 4.350 -0.000 0.000 0.267 10 T C 2.119 176.698 174.700 -0.201 0.000 1.036 10 T CA 1.754 63.765 62.100 -0.148 0.000 1.148 10 T CB -0.329 68.404 68.868 -0.225 0.000 0.863 10 T HN 0.170 nan 8.240 nan 0.000 0.436 11 R N 0.516 120.834 120.500 -0.304 0.000 2.090 11 R HA 0.130 4.470 4.340 -0.000 0.000 0.228 11 R C 2.098 178.039 176.300 -0.598 0.000 1.110 11 R CA 0.773 56.629 56.100 -0.407 0.000 0.973 11 R CB -0.314 29.780 30.300 -0.342 0.000 0.869 11 R HN 0.350 nan 8.270 nan 0.000 0.440 12 L N 0.751 121.649 121.223 -0.543 0.000 2.622 12 L HA -0.052 4.288 4.340 -0.000 0.000 0.233 12 L C -0.146 176.591 176.870 -0.222 0.000 1.156 12 L CA 0.255 54.818 54.840 -0.462 0.000 0.866 12 L CB -0.544 41.219 42.059 -0.494 0.000 0.980 12 L HN 0.428 nan 8.230 nan 0.000 0.448 13 H N -1.358 117.646 119.070 -0.109 0.000 2.604 13 H HA -0.189 4.367 4.556 -0.000 0.000 0.321 13 H C 0.046 175.345 175.328 -0.049 0.000 1.132 13 H CA 0.741 56.751 56.048 -0.064 0.000 1.129 13 H CB -1.826 27.906 29.762 -0.050 0.000 1.526 13 H HN 0.460 nan 8.280 nan 0.000 0.415 14 C N 0.730 120.060 119.300 0.051 0.000 3.090 14 C HA 0.583 5.043 4.460 -0.000 0.000 0.305 14 C C -0.167 174.798 174.990 -0.042 0.000 1.292 14 C CA -0.763 58.268 59.018 0.021 0.000 1.482 14 C CB 2.091 29.852 27.740 0.035 0.000 1.897 14 C HN 0.607 nan 8.230 nan 0.000 0.469 15 Q N 2.596 122.332 119.800 -0.107 0.000 2.261 15 Q HA 0.552 4.892 4.340 -0.000 0.000 0.252 15 Q C -2.289 173.411 176.000 -0.500 0.000 0.915 15 Q CA -1.007 54.671 55.803 -0.209 0.000 0.915 15 Q CB 1.043 29.706 28.738 -0.125 0.000 1.204 15 Q HN 0.589 nan 8.270 nan 0.000 0.421 16 P HA -0.055 nan 4.420 nan 0.000 0.268 16 P C -1.150 175.772 177.300 -0.628 0.000 1.189 16 P CA 0.643 63.060 63.100 -1.139 0.000 0.771 16 P CB 0.396 31.804 31.700 -0.488 0.000 0.822 17 L N 0.963 121.907 121.223 -0.466 0.000 2.464 17 L HA 0.509 4.849 4.340 -0.000 0.000 0.266 17 L C 0.957 177.916 176.870 0.148 0.000 0.965 17 L CA -0.234 54.587 54.840 -0.032 0.000 0.833 17 L CB 2.381 44.512 42.059 0.120 0.000 1.296 17 L HN 0.514 nan 8.230 nan 0.000 0.405 18 G N 1.864 110.730 108.800 0.110 0.000 3.104 18 G HA2 0.285 4.245 3.960 -0.000 0.000 0.237 18 G HA3 0.285 4.245 3.960 -0.000 0.000 0.237 18 G C -0.161 174.791 174.900 0.087 0.000 1.035 18 G CA 0.165 45.349 45.100 0.141 0.000 0.844 18 G HN 0.240 nan 8.290 nan 0.000 0.531 19 V N 3.297 123.240 119.914 0.048 0.000 2.357 19 V HA 0.339 4.459 4.120 -0.000 0.000 0.284 19 V C -2.076 173.951 176.094 -0.112 0.000 1.018 19 V CA -1.852 60.430 62.300 -0.029 0.000 0.841 19 V CB 1.988 33.796 31.823 -0.024 0.000 0.991 19 V HN 0.097 nan 8.190 nan 0.000 0.437 20 P HA 0.167 nan 4.420 nan 0.000 0.267 20 P C -0.203 176.675 177.300 -0.704 0.000 1.328 20 P CA 0.345 62.845 63.100 -1.000 0.000 0.990 20 P CB 0.210 31.185 31.700 -1.208 0.000 1.168 21 T N -1.444 112.903 114.554 -0.345 0.000 2.883 21 T HA 0.238 4.588 4.350 -0.000 0.000 0.296 21 T C 1.076 175.773 174.700 -0.006 0.000 1.117 21 T CA -0.729 61.290 62.100 -0.135 0.000 1.006 21 T CB 1.035 69.869 68.868 -0.057 0.000 1.191 21 T HN -0.108 nan 8.240 nan 0.000 0.508 22 V N 0.824 120.695 119.914 -0.072 0.000 2.380 22 V HA -0.126 3.994 4.120 -0.000 0.000 0.251 22 V C 2.777 178.802 176.094 -0.115 0.000 1.063 22 V CA 2.474 64.642 62.300 -0.220 0.000 1.055 22 V CB -0.960 30.694 31.823 -0.283 0.000 0.657 22 V HN 1.004 nan 8.190 nan 0.000 0.455 23 E N 0.239 120.426 120.200 -0.022 0.000 2.106 23 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 23 E C 2.191 178.833 176.600 0.071 0.000 0.984 23 E CA 1.379 57.789 56.400 0.016 0.000 0.806 23 E CB -0.471 29.245 29.700 0.028 0.000 0.750 23 E HN 0.546 nan 8.360 nan 0.000 0.458 24 A N 0.571 123.471 122.820 0.134 0.000 1.902 24 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 24 A C 2.296 180.039 177.584 0.265 0.000 1.181 24 A CA 1.308 53.487 52.037 0.237 0.000 0.623 24 A CB -0.759 18.449 19.000 0.348 0.000 0.818 24 A HN 0.373 nan 8.150 nan 0.000 0.443 25 L N -0.958 120.421 121.223 0.259 0.000 1.976 25 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 25 L C 2.828 179.762 176.870 0.106 0.000 1.071 25 L CA 1.360 56.258 54.840 0.098 0.000 0.746 25 L CB -0.390 41.641 42.059 -0.048 0.000 0.890 25 L HN 0.344 nan 8.230 nan 0.000 0.432 26 R N -0.367 120.145 120.500 0.020 0.000 2.165 26 R HA -0.249 4.091 4.340 -0.000 0.000 0.254 26 R C 2.076 178.430 176.300 0.089 0.000 1.153 26 R CA 2.385 58.497 56.100 0.020 0.000 0.971 26 R CB -1.487 28.810 30.300 -0.005 0.000 0.878 26 R HN 0.625 nan 8.270 nan 0.000 0.449 27 T N -1.417 113.201 114.554 0.107 0.000 2.939 27 T HA 0.072 4.422 4.350 -0.000 0.000 0.254 27 T C 2.263 177.042 174.700 0.131 0.000 1.041 27 T CA 0.294 62.461 62.100 0.111 0.000 1.142 27 T CB -0.417 68.507 68.868 0.093 0.000 0.874 27 T HN 0.090 nan 8.240 nan 0.000 0.452 28 L N 0.532 121.853 121.223 0.164 0.000 2.043 28 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 28 L C 3.074 179.963 176.870 0.031 0.000 1.075 28 L CA 1.806 56.735 54.840 0.148 0.000 0.752 28 L CB -0.774 41.439 42.059 0.257 0.000 0.891 28 L HN 0.414 nan 8.230 nan 0.000 0.432 29 H N 0.334 119.403 119.070 -0.001 0.000 2.265 29 H HA -0.228 4.328 4.556 -0.000 0.000 0.295 29 H C 2.336 177.637 175.328 -0.045 0.000 1.084 29 H CA 2.114 58.118 56.048 -0.074 0.000 1.261 29 H CB -0.263 29.550 29.762 0.086 0.000 1.360 29 H HN 0.254 nan 8.280 nan 0.000 0.487 30 L N 0.172 121.542 121.223 0.245 0.000 2.131 30 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 30 L C 2.817 179.765 176.870 0.130 0.000 1.092 30 L CA 1.097 56.058 54.840 0.202 0.000 0.759 30 L CB -0.500 41.660 42.059 0.169 0.000 0.903 30 L HN 0.327 nan 8.230 nan 0.000 0.435 31 A N -0.753 122.111 122.820 0.072 0.000 1.851 31 A HA -0.351 3.969 4.320 -0.000 0.000 0.216 31 A C 2.015 179.570 177.584 -0.049 0.000 1.195 31 A CA 2.093 54.133 52.037 0.005 0.000 0.622 31 A CB -1.083 17.896 19.000 -0.035 0.000 0.831 31 A HN 0.600 nan 8.150 nan 0.000 0.444 32 H N -0.143 118.795 119.070 -0.219 0.000 2.289 32 H HA -0.174 4.382 4.556 -0.000 0.000 0.296 32 H C 1.973 177.201 175.328 -0.168 0.000 1.091 32 H CA 2.185 58.063 56.048 -0.284 0.000 1.274 32 H CB -0.258 29.180 29.762 -0.539 0.000 1.364 32 H HN 0.637 nan 8.280 nan 0.000 0.490 33 N N -1.193 117.563 118.700 0.094 0.000 2.417 33 N HA -0.170 4.570 4.740 -0.000 0.000 0.187 33 N C 0.948 176.510 175.510 0.087 0.000 1.027 33 N CA 1.022 54.108 53.050 0.059 0.000 0.891 33 N CB 0.068 38.639 38.487 0.140 0.000 0.956 33 N HN 0.351 nan 8.380 nan 0.000 0.442 34 C N -1.552 117.805 119.300 0.095 0.000 3.097 34 C HA 0.425 4.885 4.460 -0.000 0.000 0.335 34 C C 2.419 177.450 174.990 0.067 0.000 1.283 34 C CA -0.391 58.700 59.018 0.122 0.000 1.778 34 C CB -0.424 27.399 27.740 0.139 0.000 2.365 34 C HN 0.483 nan 8.230 nan 0.000 0.627 35 A N 0.778 123.582 122.820 -0.027 0.000 1.862 35 A HA 0.321 4.641 4.320 -0.000 0.000 0.211 35 A C 0.791 178.319 177.584 -0.092 0.000 1.220 35 A CA 0.756 52.728 52.037 -0.109 0.000 0.616 35 A CB -0.400 18.428 19.000 -0.287 0.000 0.878 35 A HN 0.470 nan 8.150 nan 0.000 0.453 36 I N 3.023 123.506 120.570 -0.145 0.000 2.294 36 I HA 0.188 4.358 4.170 -0.000 0.000 0.295 36 I C -2.132 174.020 176.117 0.058 0.000 1.098 36 I CA -1.929 59.322 61.300 -0.081 0.000 1.277 36 I CB 0.839 38.720 38.000 -0.198 0.000 1.434 36 I HN 0.241 nan 8.210 nan 0.000 0.498 37 P HA -0.040 nan 4.420 nan 0.000 0.271 37 P C -0.778 176.620 177.300 0.163 0.000 1.233 37 P CA -0.137 63.067 63.100 0.173 0.000 0.789 37 P CB 0.748 32.581 31.700 0.223 0.000 0.951 38 F N 1.446 121.425 119.950 0.049 0.000 2.404 38 F HA 0.339 4.866 4.527 -0.000 0.000 0.358 38 F C 0.228 176.034 175.800 0.009 0.000 1.120 38 F CA -0.161 57.861 58.000 0.038 0.000 1.144 38 F CB 0.525 39.549 39.000 0.039 0.000 1.133 38 F HN 0.283 nan 8.300 nan 0.000 0.495 39 E N 5.391 125.332 120.200 -0.432 0.000 2.383 39 E HA 0.209 4.559 4.350 -0.000 0.000 0.275 39 E C -1.363 174.929 176.600 -0.514 0.000 0.918 39 E CA -0.621 55.580 56.400 -0.331 0.000 0.764 39 E CB 1.662 31.246 29.700 -0.195 0.000 1.252 39 E HN 0.724 nan 8.360 nan 0.000 0.449 40 N N 4.593 123.089 118.700 -0.340 0.000 2.299 40 N HA 0.002 4.742 4.740 -0.000 0.000 0.246 40 N C 0.830 176.164 175.510 -0.294 0.000 1.254 40 N CA -0.267 52.552 53.050 -0.385 0.000 0.879 40 N CB 0.152 38.623 38.487 -0.027 0.000 1.214 40 N HN 0.370 nan 8.380 nan 0.000 0.510 41 L N 1.418 122.464 121.223 -0.295 0.000 2.131 41 L HA 0.022 4.362 4.340 -0.000 0.000 0.210 41 L C 0.630 177.303 176.870 -0.328 0.000 1.092 41 L CA 1.781 56.438 54.840 -0.305 0.000 0.759 41 L CB -0.785 41.047 42.059 -0.379 0.000 0.903 41 L HN 0.016 nan 8.230 nan 0.000 0.435 42 D N -1.668 118.529 120.400 -0.337 0.000 2.350 42 D HA -0.108 4.532 4.640 -0.000 0.000 0.216 42 D C 2.199 178.336 176.300 -0.271 0.000 0.968 42 D CA 0.717 54.541 54.000 -0.294 0.000 0.894 42 D CB 0.192 40.817 40.800 -0.293 0.000 0.909 42 D HN 0.214 nan 8.370 nan 0.000 0.520 43 V N 0.236 119.973 119.914 -0.295 0.000 2.407 43 V HA -0.123 3.997 4.120 -0.000 0.000 0.245 43 V C 2.242 178.213 176.094 -0.205 0.000 1.041 43 V CA 0.995 63.139 62.300 -0.261 0.000 1.040 43 V CB -0.291 31.390 31.823 -0.236 0.000 0.671 43 V HN 0.238 nan 8.190 nan 0.000 0.455 44 L N 0.170 121.289 121.223 -0.173 0.000 2.005 44 L HA -0.010 4.330 4.340 -0.000 0.000 0.207 44 L C 0.964 177.731 176.870 -0.171 0.000 1.072 44 L CA 0.724 55.476 54.840 -0.146 0.000 0.744 44 L CB -0.697 41.300 42.059 -0.104 0.000 0.895 44 L HN 0.327 nan 8.230 nan 0.000 0.433 45 L N -0.415 120.690 121.223 -0.195 0.000 2.361 45 L HA 0.353 4.693 4.340 -0.000 0.000 0.278 45 L C -2.315 174.467 176.870 -0.146 0.000 1.113 45 L CA -1.986 52.752 54.840 -0.169 0.000 0.849 45 L CB -0.993 40.952 42.059 -0.190 0.000 1.155 45 L HN -0.165 nan 8.230 nan 0.000 0.452 46 P HA 0.052 nan 4.420 nan 0.000 0.262 46 P C -0.578 176.678 177.300 -0.073 0.000 1.182 46 P CA 0.040 63.089 63.100 -0.085 0.000 0.761 46 P CB 0.636 32.308 31.700 -0.045 0.000 0.795 47 R N 2.048 122.502 120.500 -0.078 0.000 3.321 47 R HA 0.077 4.417 4.340 -0.000 0.000 0.285 47 R C -0.614 175.645 176.300 -0.069 0.000 1.149 47 R CA -0.441 55.620 56.100 -0.066 0.000 1.191 47 R CB 0.870 31.112 30.300 -0.097 0.000 1.276 47 R HN 0.354 nan 8.270 nan 0.000 0.429 48 E N 3.922 124.114 120.200 -0.013 0.000 2.481 48 E HA -0.015 4.335 4.350 -0.000 0.000 0.263 48 E C 0.072 176.644 176.600 -0.047 0.000 0.992 48 E CA 0.548 56.955 56.400 0.012 0.000 0.938 48 E CB 0.657 30.386 29.700 0.049 0.000 0.933 48 E HN 0.443 nan 8.360 nan 0.000 0.453 49 I N 4.569 125.120 120.570 -0.032 0.000 2.310 49 I HA 0.008 4.178 4.170 -0.000 0.000 0.287 49 I C 0.536 176.640 176.117 -0.022 0.000 1.073 49 I CA -0.562 60.700 61.300 -0.063 0.000 1.216 49 I CB 0.527 38.493 38.000 -0.058 0.000 1.415 49 I HN 0.084 nan 8.210 nan 0.000 0.480 50 Q N 6.469 126.250 119.800 -0.031 0.000 2.354 50 Q HA 0.312 4.652 4.340 -0.000 0.000 0.244 50 Q C 0.314 176.313 176.000 -0.002 0.000 0.969 50 Q CA -0.095 55.704 55.803 -0.007 0.000 0.885 50 Q CB 2.038 30.778 28.738 0.004 0.000 1.241 50 Q HN 0.684 nan 8.270 nan 0.000 0.461 51 L N 0.826 122.050 121.223 0.002 0.000 3.069 51 L HA 0.137 4.477 4.340 -0.000 0.000 0.271 51 L C 0.160 177.026 176.870 -0.006 0.000 1.201 51 L CA -0.178 54.667 54.840 0.008 0.000 1.015 51 L CB 0.383 42.455 42.059 0.021 0.000 1.371 51 L HN 0.630 nan 8.230 nan 0.000 0.574 52 D N 1.163 121.556 120.400 -0.013 0.000 2.304 52 D HA 0.023 4.663 4.640 -0.000 0.000 0.250 52 D C -0.053 176.217 176.300 -0.051 0.000 1.107 52 D CA -0.419 53.564 54.000 -0.029 0.000 0.885 52 D CB 1.165 41.953 40.800 -0.021 0.000 1.192 52 D HN 0.258 nan 8.370 nan 0.000 0.436 53 E N 1.374 121.519 120.200 -0.092 0.000 2.463 53 E HA 0.090 4.440 4.350 -0.000 0.000 0.248 53 E C -0.313 176.217 176.600 -0.116 0.000 1.106 53 E CA -0.200 56.105 56.400 -0.158 0.000 0.946 53 E CB 0.479 30.028 29.700 -0.252 0.000 0.971 53 E HN 0.600 nan 8.360 nan 0.000 0.478 54 T N 1.539 116.047 114.554 -0.077 0.000 5.354 54 T HA -0.079 4.271 4.350 -0.000 0.000 0.268 54 T C 1.185 175.891 174.700 0.011 0.000 2.210 54 T CA 0.240 62.324 62.100 -0.027 0.000 3.779 54 T CB -1.316 67.550 68.868 -0.003 0.000 0.283 54 T HN 0.494 nan 8.240 nan 0.000 0.547 55 A N 1.019 123.854 122.820 0.024 0.000 1.898 55 A HA 0.330 4.650 4.320 -0.000 0.000 0.214 55 A C 2.095 179.726 177.584 0.079 0.000 1.183 55 A CA 1.326 53.414 52.037 0.084 0.000 0.622 55 A CB -0.698 18.341 19.000 0.064 0.000 0.824 55 A HN 0.511 nan 8.150 nan 0.000 0.444 56 L N -0.607 120.627 121.223 0.019 0.000 2.042 56 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 56 L C 2.692 179.574 176.870 0.019 0.000 1.076 56 L CA 1.996 56.846 54.840 0.017 0.000 0.749 56 L CB -0.496 41.554 42.059 -0.015 0.000 0.893 56 L HN 0.607 nan 8.230 nan 0.000 0.432 57 E N 0.457 120.646 120.200 -0.019 0.000 2.031 57 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 57 E C 1.921 178.359 176.600 -0.270 0.000 0.994 57 E CA 1.566 57.921 56.400 -0.075 0.000 0.800 57 E CB 0.060 29.716 29.700 -0.073 0.000 0.752 57 E HN 0.516 nan 8.360 nan 0.000 0.447 58 E N 0.076 120.185 120.200 -0.152 0.000 2.268 58 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 58 E C 1.939 178.556 176.600 0.029 0.000 0.995 58 E CA 0.599 56.950 56.400 -0.082 0.000 0.836 58 E CB 0.087 29.791 29.700 0.006 0.000 0.763 58 E HN 0.125 nan 8.360 nan 0.000 0.491 59 K N 0.659 121.165 120.400 0.176 0.000 2.121 59 K HA 0.049 4.369 4.320 -0.000 0.000 0.203 59 K C 2.032 178.716 176.600 0.140 0.000 1.041 59 K CA 0.215 56.715 56.287 0.356 0.000 0.969 59 K CB 0.245 32.894 32.500 0.249 0.000 0.799 59 K HN 0.049 nan 8.250 nan 0.000 0.456 60 L N 1.143 122.402 121.223 0.059 0.000 2.131 60 L HA -0.080 4.260 4.340 -0.000 0.000 0.206 60 L C 2.196 179.053 176.870 -0.021 0.000 1.087 60 L CA 0.772 55.625 54.840 0.022 0.000 0.767 60 L CB -0.236 41.846 42.059 0.038 0.000 0.917 60 L HN 0.193 nan 8.230 nan 0.000 0.441 61 L N -2.037 119.144 121.223 -0.069 0.000 2.228 61 L HA -0.058 4.282 4.340 -0.000 0.000 0.196 61 L C 2.609 179.487 176.870 0.013 0.000 1.162 61 L CA 0.502 55.278 54.840 -0.106 0.000 0.801 61 L CB -0.972 40.947 42.059 -0.232 0.000 0.983 61 L HN 0.016 nan 8.230 nan 0.000 0.471 62 Y N 0.929 121.233 120.300 0.007 0.000 2.207 62 Y HA -0.170 4.380 4.550 -0.000 0.000 0.287 62 Y C 2.549 178.438 175.900 -0.017 0.000 1.156 62 Y CA 0.760 58.853 58.100 -0.012 0.000 1.182 62 Y CB -1.246 37.205 38.460 -0.016 0.000 0.979 62 Y HN 0.198 nan 8.280 nan 0.000 0.521 63 A N -0.396 122.510 122.820 0.143 0.000 2.251 63 A HA 0.165 4.485 4.320 -0.000 0.000 0.209 63 A C 0.960 178.589 177.584 0.075 0.000 1.187 63 A CA 0.119 52.212 52.037 0.093 0.000 0.823 63 A CB -0.519 18.542 19.000 0.102 0.000 0.846 63 A HN 0.395 nan 8.150 nan 0.000 0.486 64 R N -0.788 119.748 120.500 0.061 0.000 3.336 64 R HA -0.151 4.189 4.340 -0.000 0.000 0.260 64 R C -0.336 175.992 176.300 0.047 0.000 1.032 64 R CA 0.976 57.095 56.100 0.032 0.000 0.693 64 R CB -1.819 28.494 30.300 0.022 0.000 1.134 64 R HN 0.599 nan 8.270 nan 0.000 0.433 65 R N -0.682 119.856 120.500 0.063 0.000 2.856 65 R HA 0.665 5.004 4.340 -0.000 0.000 0.258 65 R C 0.852 177.169 176.300 0.028 0.000 1.066 65 R CA -0.345 55.797 56.100 0.070 0.000 1.045 65 R CB 1.453 31.817 30.300 0.107 0.000 1.178 65 R HN 0.177 nan 8.270 nan 0.000 0.499 66 G N -1.047 107.753 108.800 0.000 0.000 2.642 66 G HA2 0.675 4.635 3.960 -0.000 0.000 0.291 66 G HA3 0.675 4.635 3.960 -0.000 0.000 0.291 66 G C -0.629 174.197 174.900 -0.124 0.000 1.345 66 G CA -0.268 44.809 45.100 -0.039 0.000 1.043 66 G HN 0.647 nan 8.290 nan 0.000 0.528 67 G N -2.012 106.677 108.800 -0.184 0.000 2.578 67 G HA2 0.613 4.573 3.960 -0.000 0.000 0.302 67 G HA3 0.613 4.573 3.960 -0.000 0.000 0.302 67 G C -1.373 173.286 174.900 -0.402 0.000 1.243 67 G CA 0.046 44.968 45.100 -0.296 0.000 0.843 67 G HN 1.160 nan 8.290 nan 0.000 0.486 68 Y N -2.017 118.039 120.300 -0.407 0.000 2.965 68 Y HA 0.612 5.162 4.550 -0.000 0.000 0.310 68 Y C 1.804 177.585 175.900 -0.197 0.000 1.480 68 Y CA -1.319 56.494 58.100 -0.478 0.000 1.094 68 Y CB -0.373 37.661 38.460 -0.710 0.000 1.377 68 Y HN 0.820 nan 8.280 nan 0.000 0.514 69 C N 0.827 120.061 119.300 -0.110 0.000 2.170 69 C HA -0.395 4.065 4.460 -0.000 0.000 0.240 69 C C 2.437 177.139 174.990 -0.479 0.000 1.059 69 C CA 2.146 60.884 59.018 -0.466 0.000 1.810 69 C CB -2.112 24.947 27.740 -1.136 0.000 1.640 69 C HN 0.820 nan 8.230 nan 0.000 0.374 70 F N 1.755 121.588 119.950 -0.194 0.000 2.087 70 F HA -0.164 4.363 4.527 -0.000 0.000 0.299 70 F C 2.443 178.186 175.800 -0.096 0.000 1.100 70 F CA 2.279 60.174 58.000 -0.175 0.000 1.226 70 F CB -1.116 37.815 39.000 -0.115 0.000 0.983 70 F HN 0.463 nan 8.300 nan 0.000 0.479 71 E N 0.556 120.872 120.200 0.193 0.000 2.015 71 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 71 E C 2.344 178.983 176.600 0.064 0.000 0.991 71 E CA 1.233 57.694 56.400 0.100 0.000 0.802 71 E CB -0.496 29.248 29.700 0.074 0.000 0.759 71 E HN 0.311 nan 8.360 nan 0.000 0.447 72 L N 1.455 122.722 121.223 0.073 0.000 1.956 72 L HA -0.257 4.083 4.340 -0.000 0.000 0.216 72 L C 2.156 179.048 176.870 0.036 0.000 1.073 72 L CA 1.167 56.072 54.840 0.108 0.000 0.762 72 L CB -0.752 41.373 42.059 0.110 0.000 0.889 72 L HN 0.181 nan 8.230 nan 0.000 0.433 73 N N 0.238 118.902 118.700 -0.060 0.000 2.443 73 N HA -0.116 4.624 4.740 -0.000 0.000 0.184 73 N C 1.730 177.172 175.510 -0.114 0.000 1.037 73 N CA 1.323 54.308 53.050 -0.108 0.000 0.896 73 N CB -0.245 38.100 38.487 -0.236 0.000 0.959 73 N HN 0.465 nan 8.380 nan 0.000 0.442 74 G N 1.001 109.747 108.800 -0.090 0.000 2.403 74 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.216 74 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.216 74 G C 1.607 176.473 174.900 -0.057 0.000 1.154 74 G CA 0.141 45.180 45.100 -0.101 0.000 0.784 74 G HN 0.199 nan 8.290 nan 0.000 0.538 75 L N -0.345 120.900 121.223 0.035 0.000 2.005 75 L HA 0.174 4.514 4.340 -0.000 0.000 0.207 75 L C 2.387 179.337 176.870 0.134 0.000 1.072 75 L CA 1.352 56.256 54.840 0.106 0.000 0.744 75 L CB -0.688 41.510 42.059 0.231 0.000 0.895 75 L HN 0.155 nan 8.230 nan 0.000 0.433 76 F N 1.151 121.084 119.950 -0.028 0.000 2.091 76 F HA -0.278 4.249 4.527 -0.000 0.000 0.299 76 F C 2.567 178.238 175.800 -0.214 0.000 1.103 76 F CA 2.097 60.011 58.000 -0.144 0.000 1.228 76 F CB -0.818 37.977 39.000 -0.340 0.000 0.984 76 F HN 0.459 nan 8.300 nan 0.000 0.477 77 E N 0.050 120.157 120.200 -0.155 0.000 2.085 77 E HA -0.296 4.054 4.350 -0.000 0.000 0.194 77 E C 2.561 179.053 176.600 -0.180 0.000 0.994 77 E CA 1.475 57.718 56.400 -0.263 0.000 0.801 77 E CB -0.343 29.227 29.700 -0.216 0.000 0.743 77 E HN 0.395 nan 8.360 nan 0.000 0.453 78 R N 0.112 120.519 120.500 -0.154 0.000 2.083 78 R HA -0.187 4.153 4.340 -0.000 0.000 0.237 78 R C 2.266 178.524 176.300 -0.071 0.000 1.137 78 R CA 1.426 57.412 56.100 -0.189 0.000 0.951 78 R CB -0.377 29.653 30.300 -0.449 0.000 0.851 78 R HN 0.236 nan 8.270 nan 0.000 0.434 79 A N 1.460 124.261 122.820 -0.032 0.000 1.837 79 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 79 A C 2.223 179.786 177.584 -0.035 0.000 1.210 79 A CA 1.786 53.742 52.037 -0.136 0.000 0.632 79 A CB -1.059 17.475 19.000 -0.778 0.000 0.843 79 A HN 0.381 nan 8.150 nan 0.000 0.448 80 L N -0.886 120.286 121.223 -0.084 0.000 2.123 80 L HA -0.319 4.021 4.340 -0.000 0.000 0.217 80 L C 2.824 179.738 176.870 0.074 0.000 1.081 80 L CA 2.208 56.952 54.840 -0.161 0.000 0.772 80 L CB -0.626 41.112 42.059 -0.535 0.000 0.890 80 L HN 0.577 nan 8.230 nan 0.000 0.437 81 R N 0.431 120.936 120.500 0.008 0.000 2.062 81 R HA -0.166 4.174 4.340 -0.000 0.000 0.231 81 R C 1.835 178.182 176.300 0.078 0.000 1.136 81 R CA 2.022 58.148 56.100 0.042 0.000 0.948 81 R CB -0.168 30.117 30.300 -0.026 0.000 0.845 81 R HN 0.233 nan 8.270 nan 0.000 0.430 82 D N 0.329 120.773 120.400 0.073 0.000 2.221 82 D HA -0.128 4.512 4.640 -0.000 0.000 0.204 82 D C 1.598 177.985 176.300 0.146 0.000 0.982 82 D CA 1.124 55.182 54.000 0.097 0.000 0.857 82 D CB 0.026 40.917 40.800 0.152 0.000 0.934 82 D HN 0.350 nan 8.370 nan 0.000 0.475 83 I N -0.928 119.774 120.570 0.220 0.000 3.291 83 I HA 0.039 4.209 4.170 -0.000 0.000 0.279 83 I C 1.610 177.865 176.117 0.230 0.000 1.294 83 I CA 0.619 62.102 61.300 0.305 0.000 1.428 83 I CB 0.085 38.370 38.000 0.476 0.000 1.070 83 I HN 0.183 nan 8.210 nan 0.000 0.478 84 G N 0.281 109.192 108.800 0.185 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 0.291 175.223 174.900 0.054 0.000 0.995 84 G CA -0.589 44.553 45.100 0.071 0.000 0.651 84 G HN 0.143 nan 8.290 nan 0.000 0.511 85 F N 0.937 120.889 119.950 0.003 0.000 2.456 85 F HA 0.386 4.913 4.527 -0.000 0.000 0.306 85 F C 1.221 177.007 175.800 -0.024 0.000 1.278 85 F CA 0.207 58.199 58.000 -0.014 0.000 1.264 85 F CB 0.378 39.356 39.000 -0.036 0.000 1.253 85 F HN 0.075 nan 8.300 nan 0.000 0.554 86 N N 0.506 119.336 118.700 0.217 0.000 2.564 86 N HA 0.523 5.263 4.740 -0.000 0.000 0.248 86 N C -1.861 173.695 175.510 0.077 0.000 0.986 86 N CA -0.272 52.841 53.050 0.104 0.000 0.921 86 N CB 0.709 39.242 38.487 0.078 0.000 1.136 86 N HN 0.380 nan 8.380 nan 0.000 0.509 87 V N 0.990 120.918 119.914 0.023 0.000 3.040 87 V HA 0.776 4.896 4.120 -0.000 0.000 0.312 87 V C -0.815 175.252 176.094 -0.045 0.000 1.115 87 V CA -1.072 61.203 62.300 -0.042 0.000 0.998 87 V CB 1.947 33.687 31.823 -0.138 0.000 1.042 87 V HN 0.679 nan 8.190 nan 0.000 0.433 88 R N 0.520 120.986 120.500 -0.058 0.000 2.629 88 R HA 0.692 5.032 4.340 -0.000 0.000 0.266 88 R C -0.907 175.364 176.300 -0.049 0.000 1.051 88 R CA -0.577 55.502 56.100 -0.036 0.000 0.895 88 R CB 1.497 31.795 30.300 -0.004 0.000 1.246 88 R HN 0.622 nan 8.270 nan 0.000 0.459 89 S N 1.347 117.039 115.700 -0.014 0.000 2.645 89 S HA 0.565 5.035 4.470 -0.000 0.000 0.266 89 S C -0.064 174.552 174.600 0.026 0.000 1.258 89 S CA -0.571 57.617 58.200 -0.019 0.000 0.990 89 S CB 0.465 63.696 63.200 0.051 0.000 0.967 89 S HN 0.362 nan 8.310 nan 0.000 0.556 90 L N 0.894 122.108 121.223 -0.015 0.000 2.393 90 L HA 0.582 4.922 4.340 -0.000 0.000 0.260 90 L C -1.256 175.613 176.870 -0.001 0.000 1.002 90 L CA -0.697 54.157 54.840 0.023 0.000 0.818 90 L CB 1.458 43.527 42.059 0.018 0.000 1.369 90 L HN 0.393 nan 8.230 nan 0.000 0.412 91 L N 0.720 121.982 121.223 0.064 0.000 2.346 91 L HA 0.864 5.204 4.340 -0.000 0.000 0.274 91 L C 0.128 177.055 176.870 0.095 0.000 1.007 91 L CA -0.377 54.491 54.840 0.046 0.000 0.818 91 L CB 2.026 44.133 42.059 0.079 0.000 1.284 91 L HN 0.742 nan 8.230 nan 0.000 0.424 92 G N 1.722 110.556 108.800 0.056 0.000 2.798 92 G HA2 0.693 4.653 3.960 -0.000 0.000 0.286 92 G HA3 0.693 4.653 3.960 -0.000 0.000 0.286 92 G C -1.428 173.557 174.900 0.141 0.000 1.389 92 G CA -0.800 44.401 45.100 0.168 0.000 0.894 92 G HN 0.483 nan 8.290 nan 0.000 0.488 93 R N -0.240 120.375 120.500 0.192 0.000 2.387 93 R HA 0.469 4.809 4.340 -0.000 0.000 0.314 93 R C -0.750 175.679 176.300 0.215 0.000 0.958 93 R CA -0.688 55.505 56.100 0.155 0.000 0.846 93 R CB 2.370 32.731 30.300 0.102 0.000 1.147 93 R HN 0.244 nan 8.270 nan 0.000 0.447 94 V N 5.804 125.850 119.914 0.219 0.000 2.403 94 V HA 0.015 4.135 4.120 -0.000 0.000 0.265 94 V C 1.381 177.600 176.094 0.208 0.000 1.034 94 V CA 0.395 62.861 62.300 0.277 0.000 1.036 94 V CB -0.122 31.873 31.823 0.287 0.000 1.032 94 V HN 0.776 nan 8.190 nan 0.000 0.478 95 I N 2.085 122.770 120.570 0.190 0.000 3.974 95 I HA 0.185 4.355 4.170 -0.000 0.000 0.334 95 I C 1.550 177.733 176.117 0.110 0.000 1.437 95 I CA 0.033 61.402 61.300 0.114 0.000 1.113 95 I CB 0.014 38.046 38.000 0.054 0.000 1.063 95 I HN 0.421 nan 8.210 nan 0.000 0.400 96 L N 1.922 123.240 121.223 0.157 0.000 1.976 96 L HA -0.271 4.069 4.340 -0.000 0.000 0.223 96 L C 2.861 179.822 176.870 0.152 0.000 1.081 96 L CA 2.586 57.517 54.840 0.151 0.000 0.784 96 L CB -0.624 41.525 42.059 0.150 0.000 0.896 96 L HN 0.583 nan 8.230 nan 0.000 0.438 97 S N -1.774 114.006 115.700 0.133 0.000 2.571 97 S HA -0.253 4.217 4.470 -0.000 0.000 0.245 97 S C 0.817 175.552 174.600 0.225 0.000 0.976 97 S CA 0.590 58.875 58.200 0.142 0.000 0.954 97 S CB -0.696 62.568 63.200 0.107 0.000 0.756 97 S HN 0.601 nan 8.310 nan 0.000 0.535 98 H N 1.232 120.358 119.070 0.092 0.000 2.765 98 H HA -0.065 4.491 4.556 -0.000 0.000 0.332 98 H C -2.666 172.708 175.328 0.076 0.000 1.180 98 H CA 0.479 56.577 56.048 0.085 0.000 1.142 98 H CB -1.886 27.925 29.762 0.082 0.000 1.576 98 H HN 0.386 nan 8.280 nan 0.000 0.420 99 P HA 0.230 nan 4.420 nan 0.000 0.272 99 P C 0.726 178.117 177.300 0.152 0.000 1.223 99 P CA 0.524 63.717 63.100 0.156 0.000 0.784 99 P CB 0.600 32.372 31.700 0.119 0.000 0.923 100 A N 1.786 124.684 122.820 0.129 0.000 1.908 100 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 100 A C 0.861 178.493 177.584 0.080 0.000 1.181 100 A CA 1.795 53.895 52.037 0.106 0.000 0.627 100 A CB -0.885 18.167 19.000 0.087 0.000 0.818 100 A HN 0.646 nan 8.150 nan 0.000 0.445 101 S N -1.810 113.931 115.700 0.069 0.000 2.548 101 S HA 0.625 5.095 4.470 -0.000 0.000 0.286 101 S C -0.743 173.876 174.600 0.033 0.000 1.098 101 S CA -0.946 57.280 58.200 0.043 0.000 0.930 101 S CB 1.193 64.415 63.200 0.036 0.000 1.070 101 S HN 0.116 nan 8.310 nan 0.000 0.480 102 L N 2.555 123.786 121.223 0.014 0.000 2.615 102 L HA 0.233 4.573 4.340 -0.000 0.000 0.284 102 L C -2.004 174.856 176.870 -0.016 0.000 1.237 102 L CA -0.155 54.687 54.840 0.004 0.000 0.905 102 L CB -0.920 41.135 42.059 -0.007 0.000 1.149 102 L HN 0.582 nan 8.230 nan 0.000 0.499 103 P HA 0.409 nan 4.420 nan 0.000 0.280 103 P C -2.518 174.704 177.300 -0.130 0.000 1.272 103 P CA -1.281 61.784 63.100 -0.059 0.000 0.819 103 P CB 0.225 31.940 31.700 0.024 0.000 1.122 104 P HA 0.155 nan 4.420 nan 0.000 0.275 104 P C -0.610 176.576 177.300 -0.189 0.000 1.270 104 P CA -0.221 62.666 63.100 -0.356 0.000 0.791 104 P CB 0.562 31.794 31.700 -0.780 0.000 1.089 105 R N 0.012 120.424 120.500 -0.147 0.000 2.878 105 R HA 0.179 4.519 4.340 -0.000 0.000 0.239 105 R C 0.900 177.234 176.300 0.058 0.000 1.515 105 R CA 0.065 56.155 56.100 -0.017 0.000 1.210 105 R CB -0.912 29.388 30.300 -0.001 0.000 1.209 105 R HN 0.430 nan 8.270 nan 0.000 0.610 106 T N -0.525 114.088 114.554 0.098 0.000 3.035 106 T HA -0.068 4.282 4.350 -0.000 0.000 0.259 106 T C 0.101 174.900 174.700 0.165 0.000 1.078 106 T CA 0.865 63.101 62.100 0.226 0.000 1.132 106 T CB -0.112 68.909 68.868 0.254 0.000 0.900 106 T HN 0.441 nan 8.240 nan 0.000 0.480 107 H N 1.536 120.563 119.070 -0.072 0.000 2.481 107 H HA 0.591 5.147 4.556 -0.000 0.000 0.333 107 H C -0.130 174.997 175.328 -0.336 0.000 1.066 107 H CA -0.945 54.932 56.048 -0.285 0.000 1.209 107 H CB 0.684 30.305 29.762 -0.234 0.000 1.445 107 H HN -0.021 nan 8.280 nan 0.000 0.488 108 R N 4.045 123.932 120.500 -1.022 0.000 2.536 108 R HA 0.552 4.892 4.340 -0.000 0.000 0.279 108 R C -1.317 174.392 176.300 -0.985 0.000 1.001 108 R CA -0.760 54.883 56.100 -0.761 0.000 1.027 108 R CB 0.509 30.402 30.300 -0.678 0.000 1.096 108 R HN 0.586 nan 8.270 nan 0.000 0.502 109 L N 0.466 121.330 121.223 -0.598 0.000 2.720 109 L HA 0.522 4.862 4.340 -0.000 0.000 0.261 109 L C -1.872 174.794 176.870 -0.341 0.000 1.046 109 L CA -0.979 53.565 54.840 -0.493 0.000 0.886 109 L CB 1.006 42.748 42.059 -0.530 0.000 1.493 109 L HN 0.470 nan 8.230 nan 0.000 0.407 110 L N 1.332 122.377 121.223 -0.297 0.000 2.331 110 L HA 0.738 5.078 4.340 -0.000 0.000 0.275 110 L C -1.004 175.750 176.870 -0.194 0.000 1.022 110 L CA -0.807 53.872 54.840 -0.269 0.000 0.812 110 L CB 1.895 43.718 42.059 -0.394 0.000 1.257 110 L HN 0.668 nan 8.230 nan 0.000 0.435 111 L N 2.917 124.061 121.223 -0.132 0.000 2.356 111 L HA 0.664 5.004 4.340 -0.000 0.000 0.277 111 L C -0.941 175.910 176.870 -0.032 0.000 0.996 111 L CA -0.288 54.523 54.840 -0.049 0.000 0.822 111 L CB 1.849 43.908 42.059 0.001 0.000 1.256 111 L HN 0.258 nan 8.230 nan 0.000 0.413 112 V N 3.694 123.626 119.914 0.030 0.000 2.588 112 V HA 0.443 4.562 4.120 -0.000 0.000 0.304 112 V C -0.762 175.444 176.094 0.188 0.000 1.042 112 V CA -0.740 61.602 62.300 0.071 0.000 0.877 112 V CB 1.745 33.575 31.823 0.012 0.000 0.996 112 V HN 0.746 nan 8.190 nan 0.000 0.425 113 D N 3.826 124.329 120.400 0.171 0.000 2.443 113 D HA 0.436 5.076 4.640 -0.000 0.000 0.221 113 D C -1.144 175.271 176.300 0.191 0.000 1.097 113 D CA 0.003 54.114 54.000 0.185 0.000 0.865 113 D CB 1.662 42.532 40.800 0.115 0.000 1.034 113 D HN 0.326 nan 8.370 nan 0.000 0.511 114 V N 4.373 124.444 119.914 0.262 0.000 2.487 114 V HA 0.190 4.310 4.120 -0.000 0.000 0.298 114 V C 0.026 176.250 176.094 0.217 0.000 1.028 114 V CA -0.968 61.432 62.300 0.167 0.000 0.860 114 V CB 1.513 33.375 31.823 0.064 0.000 0.991 114 V HN 0.691 nan 8.190 nan 0.000 0.427 115 E N 3.466 123.733 120.200 0.111 0.000 2.246 115 E HA -0.316 4.034 4.350 -0.000 0.000 0.173 115 E C -0.041 176.639 176.600 0.134 0.000 1.532 115 E CA 0.714 57.180 56.400 0.110 0.000 0.672 115 E CB -1.692 28.078 29.700 0.117 0.000 1.078 115 E HN 0.850 nan 8.360 nan 0.000 0.338 116 D N -0.789 119.671 120.400 0.099 0.000 3.059 116 D HA -0.217 4.423 4.640 -0.000 0.000 0.222 116 D C -0.002 176.347 176.300 0.082 0.000 1.185 116 D CA 2.037 56.084 54.000 0.079 0.000 0.904 116 D CB -0.459 40.374 40.800 0.055 0.000 1.122 116 D HN 0.799 nan 8.370 nan 0.000 0.410 117 E N -0.517 119.763 120.200 0.134 0.000 2.355 117 E HA 0.527 4.877 4.350 -0.000 0.000 0.261 117 E C -0.131 176.536 176.600 0.113 0.000 0.943 117 E CA -0.675 55.761 56.400 0.060 0.000 0.806 117 E CB 1.484 31.168 29.700 -0.027 0.000 1.286 117 E HN -0.051 nan 8.360 nan 0.000 0.424 118 Q N 0.764 120.536 119.800 -0.046 0.000 2.331 118 Q HA 0.338 4.678 4.340 -0.000 0.000 0.267 118 Q C -1.489 174.469 176.000 -0.070 0.000 1.006 118 Q CA -0.556 55.267 55.803 0.033 0.000 0.818 118 Q CB 1.490 30.223 28.738 -0.009 0.000 1.276 118 Q HN 0.349 nan 8.270 nan 0.000 0.450 119 W N 3.121 124.399 121.300 -0.037 0.000 2.799 119 W HA 0.624 5.284 4.660 -0.000 0.000 0.349 119 W C -0.311 176.158 176.519 -0.083 0.000 1.100 119 W CA -0.805 56.507 57.345 -0.055 0.000 1.174 119 W CB 0.983 30.433 29.460 -0.017 0.000 1.427 119 W HN 0.452 nan 8.180 nan 0.000 0.547 120 I N 0.825 121.488 120.570 0.156 0.000 2.410 120 I HA 0.866 5.036 4.170 -0.000 0.000 0.286 120 I C -0.365 175.774 176.117 0.038 0.000 1.009 120 I CA -1.047 60.261 61.300 0.014 0.000 1.111 120 I CB 1.254 39.200 38.000 -0.090 0.000 1.262 120 I HN 0.372 nan 8.210 nan 0.000 0.443 121 A N 4.277 127.094 122.820 -0.004 0.000 2.324 121 A HA 0.756 5.076 4.320 -0.000 0.000 0.330 121 A C -1.086 176.522 177.584 0.040 0.000 1.165 121 A CA -0.327 51.778 52.037 0.113 0.000 0.813 121 A CB 1.203 20.190 19.000 -0.023 0.000 1.197 121 A HN 0.828 nan 8.150 nan 0.000 0.484 122 D N 0.939 121.484 120.400 0.242 0.000 2.738 122 D HA 0.308 4.948 4.640 -0.000 0.000 0.218 122 D C -0.091 176.284 176.300 0.125 0.000 1.345 122 D CA -0.001 54.061 54.000 0.103 0.000 0.943 122 D CB 1.435 42.318 40.800 0.138 0.000 1.514 122 D HN 0.608 nan 8.370 nan 0.000 0.585 123 V N 1.691 121.593 119.914 -0.020 0.000 3.528 123 V HA 0.520 4.640 4.120 -0.000 0.000 0.294 123 V C 1.341 177.460 176.094 0.042 0.000 1.404 123 V CA 0.797 63.041 62.300 -0.093 0.000 1.065 123 V CB 0.764 32.313 31.823 -0.457 0.000 0.904 123 V HN 0.497 nan 8.190 nan 0.000 0.435 124 G N -0.764 108.112 108.800 0.128 0.000 3.088 124 G HA2 0.042 4.002 3.960 -0.000 0.000 0.217 124 G HA3 0.042 4.002 3.960 -0.000 0.000 0.217 124 G C 0.894 176.066 174.900 0.454 0.000 1.159 124 G CA 0.110 45.368 45.100 0.263 0.000 0.760 124 G HN 0.463 nan 8.290 nan 0.000 0.550 125 F N 1.880 121.956 119.950 0.211 0.000 2.802 125 F HA 0.309 4.836 4.527 -0.000 0.000 0.300 125 F C 1.757 177.364 175.800 -0.322 0.000 1.168 125 F CA 0.705 58.714 58.000 0.015 0.000 1.433 125 F CB 0.283 39.251 39.000 -0.053 0.000 1.115 125 F HN 0.324 nan 8.300 nan 0.000 0.582 126 G N 0.268 108.676 108.800 -0.653 0.000 2.498 126 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.251 126 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.251 126 G C 1.195 175.767 174.900 -0.546 0.000 1.170 126 G CA -0.137 44.132 45.100 -1.384 0.000 0.944 126 G HN 0.705 nan 8.290 nan 0.000 0.567 127 G N -0.507 108.012 108.800 -0.468 0.000 2.732 127 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.222 127 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.222 127 G C 1.392 176.247 174.900 -0.075 0.000 1.203 127 G CA 2.208 47.183 45.100 -0.207 0.000 0.780 127 G HN 1.131 nan 8.290 nan 0.000 0.621 128 Q N 0.971 120.743 119.800 -0.045 0.000 2.212 128 Q HA 0.277 4.617 4.340 -0.000 0.000 0.213 128 Q C 0.693 176.798 176.000 0.175 0.000 0.874 128 Q CA -0.022 55.769 55.803 -0.021 0.000 0.965 128 Q CB 0.240 28.706 28.738 -0.454 0.000 1.074 128 Q HN 0.401 nan 8.270 nan 0.000 0.473 129 T N 0.124 114.800 114.554 0.203 0.000 2.788 129 T HA 0.053 4.403 4.350 -0.000 0.000 0.333 129 T C 0.595 175.393 174.700 0.164 0.000 1.090 129 T CA -0.213 62.015 62.100 0.213 0.000 1.094 129 T CB 0.619 69.577 68.868 0.150 0.000 0.999 129 T HN 0.214 nan 8.240 nan 0.000 0.549 130 L N 1.477 122.717 121.223 0.029 0.000 2.472 130 L HA 0.251 4.591 4.340 -0.000 0.000 0.260 130 L C 1.521 178.415 176.870 0.039 0.000 1.209 130 L CA -0.177 54.529 54.840 -0.223 0.000 0.817 130 L CB 0.400 42.292 42.059 -0.279 0.000 1.106 130 L HN 0.981 nan 8.230 nan 0.000 0.479 131 T N -2.540 111.934 114.554 -0.133 0.000 3.209 131 T HA 0.602 4.952 4.350 -0.000 0.000 0.295 131 T C -0.188 174.291 174.700 -0.368 0.000 0.977 131 T CA -0.024 62.075 62.100 -0.003 0.000 0.922 131 T CB 0.540 69.536 68.868 0.212 0.000 1.152 131 T HN 0.658 nan 8.240 nan 0.000 0.527 132 A N 1.373 123.729 122.820 -0.773 0.000 2.565 132 A HA 0.724 5.044 4.320 -0.000 0.000 0.298 132 A C -3.270 174.048 177.584 -0.443 0.000 1.062 132 A CA -1.444 50.244 52.037 -0.582 0.000 0.723 132 A CB 0.788 19.681 19.000 -0.179 0.000 1.282 132 A HN 0.034 nan 8.150 nan 0.000 0.400 133 P HA 0.289 nan 4.420 nan 0.000 0.269 133 P C -0.747 176.695 177.300 0.236 0.000 1.200 133 P CA 0.337 63.472 63.100 0.059 0.000 0.779 133 P CB 0.328 31.998 31.700 -0.050 0.000 0.841 134 L N 0.847 122.279 121.223 0.349 0.000 2.371 134 L HA 0.515 4.855 4.340 -0.000 0.000 0.262 134 L C 0.475 177.385 176.870 0.067 0.000 1.006 134 L CA -1.058 53.901 54.840 0.199 0.000 0.818 134 L CB 2.223 44.279 42.059 -0.004 0.000 1.354 134 L HN 0.264 nan 8.230 nan 0.000 0.415 135 R N 1.088 121.383 120.500 -0.341 0.000 2.459 135 R HA 0.443 4.783 4.340 -0.000 0.000 0.281 135 R C -0.557 175.496 176.300 -0.413 0.000 1.050 135 R CA -0.706 54.968 56.100 -0.711 0.000 1.055 135 R CB 1.147 30.956 30.300 -0.819 0.000 1.045 135 R HN 0.453 nan 8.270 nan 0.000 0.495 136 L N 3.764 124.727 121.223 -0.433 0.000 2.448 136 L HA 0.083 4.423 4.340 -0.000 0.000 0.278 136 L C -0.288 176.378 176.870 -0.340 0.000 1.201 136 L CA 0.672 55.213 54.840 -0.497 0.000 1.036 136 L CB -0.258 41.493 42.059 -0.514 0.000 1.325 136 L HN 0.519 nan 8.230 nan 0.000 0.441 137 Q N 1.853 121.518 119.800 -0.224 0.000 2.386 137 Q HA 0.530 4.870 4.340 -0.000 0.000 0.274 137 Q C -1.004 175.035 176.000 0.065 0.000 1.011 137 Q CA -0.735 55.059 55.803 -0.015 0.000 0.867 137 Q CB 2.509 31.202 28.738 -0.074 0.000 1.409 137 Q HN 0.610 nan 8.270 nan 0.000 0.395 138 A N 1.217 124.124 122.820 0.145 0.000 2.287 138 A HA 0.464 4.784 4.320 -0.000 0.000 0.273 138 A C 0.360 177.945 177.584 0.002 0.000 1.091 138 A CA 0.473 52.564 52.037 0.091 0.000 0.817 138 A CB 0.324 19.368 19.000 0.073 0.000 1.069 138 A HN 0.956 nan 8.150 nan 0.000 0.492 139 E N -1.098 119.077 120.200 -0.042 0.000 4.931 139 E HA -0.273 4.077 4.350 -0.000 0.000 0.176 139 E C 0.247 176.810 176.600 -0.062 0.000 1.336 139 E CA 2.212 58.570 56.400 -0.069 0.000 2.234 139 E CB -1.831 27.846 29.700 -0.040 0.000 1.887 139 E HN 0.669 nan 8.360 nan 0.000 0.354 140 I N 1.796 122.346 120.570 -0.034 0.000 3.388 140 I HA -0.156 4.013 4.170 -0.000 0.000 0.298 140 I C 0.597 176.707 176.117 -0.012 0.000 1.238 140 I CA 0.692 61.980 61.300 -0.019 0.000 1.376 140 I CB -0.440 37.541 38.000 -0.031 0.000 1.470 140 I HN 0.300 nan 8.210 nan 0.000 0.547 141 A N 7.906 130.740 122.820 0.023 0.000 2.535 141 A HA 0.105 4.425 4.320 -0.000 0.000 0.290 141 A C 0.519 178.164 177.584 0.102 0.000 1.270 141 A CA -0.138 51.946 52.037 0.078 0.000 0.937 141 A CB -0.261 18.844 19.000 0.174 0.000 1.096 141 A HN 0.741 nan 8.150 nan 0.000 0.534 142 Q N 1.051 120.909 119.800 0.097 0.000 2.354 142 Q HA 0.351 4.691 4.340 -0.000 0.000 0.244 142 Q C -0.300 175.808 176.000 0.179 0.000 0.969 142 Q CA -0.276 55.592 55.803 0.108 0.000 0.885 142 Q CB 0.733 29.510 28.738 0.066 0.000 1.241 142 Q HN 0.748 nan 8.270 nan 0.000 0.461 143 Q N 0.447 120.338 119.800 0.151 0.000 2.309 143 Q HA 0.485 4.825 4.340 -0.000 0.000 0.264 143 Q C -1.297 174.795 176.000 0.153 0.000 1.008 143 Q CA -0.088 55.814 55.803 0.165 0.000 0.853 143 Q CB 2.303 31.111 28.738 0.117 0.000 1.314 143 Q HN 0.559 nan 8.270 nan 0.000 0.448 144 T N 3.063 117.732 114.554 0.192 0.000 2.916 144 T HA 0.404 4.754 4.350 -0.000 0.000 0.305 144 T C -2.164 172.626 174.700 0.149 0.000 1.119 144 T CA -1.787 60.405 62.100 0.154 0.000 1.008 144 T CB 1.269 70.226 68.868 0.148 0.000 1.129 144 T HN 0.353 nan 8.240 nan 0.000 0.480 145 P HA -0.099 nan 4.420 nan 0.000 0.219 145 P C 0.185 177.370 177.300 -0.192 0.000 1.145 145 P CA 1.469 64.565 63.100 -0.006 0.000 0.813 145 P CB 0.116 31.854 31.700 0.063 0.000 0.771 146 H N -3.411 115.696 119.070 0.062 0.000 3.058 146 H HA 0.535 5.091 4.556 -0.000 0.000 0.266 146 H C 0.925 176.305 175.328 0.086 0.000 1.135 146 H CA 0.316 56.377 56.048 0.022 0.000 1.174 146 H CB 0.720 30.443 29.762 -0.064 0.000 1.581 146 H HN 0.056 nan 8.280 nan 0.000 0.553 147 G N -0.497 108.474 108.800 0.284 0.000 2.349 147 G HA2 0.237 4.197 3.960 -0.000 0.000 0.294 147 G HA3 0.237 4.197 3.960 -0.000 0.000 0.294 147 G C -1.720 173.324 174.900 0.239 0.000 1.380 147 G CA -0.941 44.255 45.100 0.161 0.000 0.811 147 G HN 0.081 nan 8.290 nan 0.000 0.519 148 E N -0.302 119.931 120.200 0.055 0.000 2.145 148 E HA 0.615 4.965 4.350 -0.000 0.000 0.270 148 E C -1.440 175.312 176.600 0.253 0.000 0.906 148 E CA -0.651 55.885 56.400 0.226 0.000 0.761 148 E CB 1.120 30.918 29.700 0.163 0.000 1.116 148 E HN 0.373 nan 8.360 nan 0.000 0.408 149 Y N 2.350 122.803 120.300 0.255 0.000 2.393 149 Y HA 0.376 4.926 4.550 -0.000 0.000 0.341 149 Y C -0.096 175.830 175.900 0.043 0.000 0.988 149 Y CA -1.051 57.176 58.100 0.212 0.000 1.078 149 Y CB 1.522 40.035 38.460 0.088 0.000 1.203 149 Y HN 0.450 nan 8.280 nan 0.000 0.453 150 R N 2.235 122.671 120.500 -0.107 0.000 2.445 150 R HA 0.742 5.082 4.340 -0.000 0.000 0.308 150 R C -1.590 174.564 176.300 -0.243 0.000 0.961 150 R CA -0.763 55.106 56.100 -0.385 0.000 0.862 150 R CB 1.444 31.084 30.300 -1.100 0.000 1.144 150 R HN 0.607 nan 8.270 nan 0.000 0.447 151 L N 2.286 123.428 121.223 -0.135 0.000 2.657 151 L HA 0.639 4.979 4.340 -0.000 0.000 0.240 151 L C -0.222 176.616 176.870 -0.053 0.000 1.151 151 L CA -0.681 54.127 54.840 -0.052 0.000 0.831 151 L CB 1.465 43.514 42.059 -0.016 0.000 1.539 151 L HN 0.957 nan 8.230 nan 0.000 0.511 152 M N -0.873 118.773 119.600 0.075 0.000 3.767 152 M HA 0.332 4.812 4.480 -0.000 0.000 0.327 152 M C -0.936 175.417 176.300 0.087 0.000 1.529 152 M CA -0.199 55.125 55.300 0.039 0.000 0.871 152 M CB 1.088 33.655 32.600 -0.055 0.000 2.008 152 M HN 0.510 nan 8.290 nan 0.000 0.485 153 Q N 0.696 120.447 119.800 -0.081 0.000 3.081 153 Q HA 0.625 4.965 4.340 -0.000 0.000 0.207 153 Q C -1.267 174.571 176.000 -0.270 0.000 1.170 153 Q CA 0.886 56.530 55.803 -0.265 0.000 0.327 153 Q CB 0.716 29.292 28.738 -0.270 0.000 5.799 153 Q HN 0.572 nan 8.270 nan 0.000 0.306 154 E N -0.125 119.925 120.200 -0.250 0.000 4.670 154 E HA 0.029 4.379 4.350 -0.000 0.000 0.176 154 E C 0.034 176.487 176.600 -0.245 0.000 1.332 154 E CA 0.004 56.284 56.400 -0.200 0.000 1.078 154 E CB -2.003 27.610 29.700 -0.145 0.000 1.040 154 E HN 0.913 nan 8.360 nan 0.000 0.376 155 G N 1.375 110.030 108.800 -0.242 0.000 2.569 155 G HA2 -0.432 3.528 3.960 -0.000 0.000 0.259 155 G HA3 -0.432 3.528 3.960 -0.000 0.000 0.259 155 G C 0.723 175.420 174.900 -0.339 0.000 1.263 155 G CA 0.417 45.376 45.100 -0.235 0.000 0.928 155 G HN 0.855 nan 8.290 nan 0.000 0.572 156 S N -0.007 115.527 115.700 -0.276 0.000 2.515 156 S HA 0.179 4.649 4.470 -0.000 0.000 0.231 156 S C 1.434 175.800 174.600 -0.391 0.000 0.987 156 S CA 1.870 59.889 58.200 -0.301 0.000 0.936 156 S CB -0.834 62.269 63.200 -0.162 0.000 0.766 156 S HN 1.730 nan 8.310 nan 0.000 0.528 157 T N -1.023 113.307 114.554 -0.373 0.000 2.934 157 T HA 0.597 4.947 4.350 -0.000 0.000 0.283 157 T C -0.848 173.569 174.700 -0.472 0.000 1.005 157 T CA -0.808 61.094 62.100 -0.331 0.000 1.041 157 T CB 0.703 69.475 68.868 -0.160 0.000 1.042 157 T HN 0.372 nan 8.240 nan 0.000 0.505 158 W N 0.717 121.736 121.300 -0.468 0.000 2.739 158 W HA 0.670 5.330 4.660 -0.000 0.000 0.331 158 W C -0.399 175.990 176.519 -0.217 0.000 1.049 158 W CA -1.085 56.018 57.345 -0.402 0.000 1.234 158 W CB 1.060 30.151 29.460 -0.615 0.000 1.404 158 W HN 0.605 nan 8.180 nan 0.000 0.477 159 I N 2.782 123.427 120.570 0.125 0.000 3.210 159 I HA 0.640 4.810 4.170 -0.000 0.000 0.316 159 I C -0.459 175.696 176.117 0.064 0.000 1.067 159 I CA -1.450 59.904 61.300 0.089 0.000 1.047 159 I CB 1.411 39.417 38.000 0.010 0.000 1.352 159 I HN 0.356 nan 8.210 nan 0.000 0.565 160 L N 1.354 122.538 121.223 -0.064 0.000 2.472 160 L HA 0.499 4.839 4.340 -0.000 0.000 0.260 160 L C -1.639 175.161 176.870 -0.118 0.000 0.963 160 L CA -0.185 54.561 54.840 -0.156 0.000 0.829 160 L CB 2.200 43.999 42.059 -0.434 0.000 1.348 160 L HN 0.704 nan 8.230 nan 0.000 0.408 161 Q N 2.691 122.480 119.800 -0.018 0.000 2.626 161 Q HA 0.627 4.967 4.340 -0.000 0.000 0.300 161 Q C -1.827 174.393 176.000 0.366 0.000 0.988 161 Q CA -0.651 55.253 55.803 0.169 0.000 0.761 161 Q CB 2.803 31.595 28.738 0.090 0.000 1.494 161 Q HN 0.526 nan 8.270 nan 0.000 0.439 162 F N -2.106 117.916 119.950 0.119 0.000 2.613 162 F HA 0.620 5.147 4.527 -0.000 0.000 0.310 162 F C -0.880 174.937 175.800 0.028 0.000 1.085 162 F CA -1.427 56.547 58.000 -0.044 0.000 0.945 162 F CB 1.098 39.798 39.000 -0.500 0.000 1.298 162 F HN 0.228 nan 8.300 nan 0.000 0.455 163 R N 2.491 122.696 120.500 -0.491 0.000 2.402 163 R HA 0.074 4.414 4.340 -0.000 0.000 0.331 163 R C -1.098 174.749 176.300 -0.754 0.000 1.040 163 R CA 0.154 55.708 56.100 -0.909 0.000 0.980 163 R CB -0.943 28.881 30.300 -0.793 0.000 0.967 163 R HN 0.808 nan 8.270 nan 0.000 0.440 164 H N 2.270 120.739 119.070 -1.002 0.000 2.472 164 H HA 0.146 4.702 4.556 -0.000 0.000 0.338 164 H C 1.248 176.418 175.328 -0.263 0.000 1.133 164 H CA -0.006 55.595 56.048 -0.746 0.000 1.216 164 H CB 0.451 29.673 29.762 -0.899 0.000 1.497 164 H HN 0.665 nan 8.280 nan 0.000 0.500 165 H N 3.248 122.056 119.070 -0.437 0.000 2.841 165 H HA -0.336 4.219 4.556 -0.000 0.000 0.087 165 H C -0.369 174.866 175.328 -0.155 0.000 0.545 165 H CA 2.477 58.390 56.048 -0.224 0.000 1.723 165 H CB -0.602 29.114 29.762 -0.077 0.000 1.986 165 H HN 0.699 nan 8.280 nan 0.000 0.931 166 E N -0.415 119.996 120.200 0.352 0.000 2.296 166 E HA 0.093 4.443 4.350 -0.000 0.000 0.208 166 E C 0.126 176.746 176.600 0.033 0.000 1.170 166 E CA 0.767 57.211 56.400 0.073 0.000 0.475 166 E CB -0.812 28.978 29.700 0.150 0.000 0.893 166 E HN 0.851 nan 8.360 nan 0.000 0.435 167 H N -0.855 118.012 119.070 -0.337 0.000 3.032 167 H HA 0.153 4.709 4.556 -0.000 0.000 0.202 167 H C -0.370 174.922 175.328 -0.059 0.000 0.984 167 H CA 0.434 56.346 56.048 -0.227 0.000 0.921 167 H CB -0.083 29.570 29.762 -0.182 0.000 0.990 167 H HN 0.195 nan 8.280 nan 0.000 0.622 168 W N 1.876 122.870 121.300 -0.510 0.000 3.078 168 W HA -0.091 4.569 4.660 -0.000 0.000 0.466 168 W C -0.663 175.635 176.519 -0.369 0.000 1.855 168 W CA 0.093 57.212 57.345 -0.378 0.000 0.459 168 W CB -0.803 28.568 29.460 -0.148 0.000 2.859 168 W HN 0.438 nan 8.180 nan 0.000 0.416 169 Q N 3.150 122.910 119.800 -0.067 0.000 2.347 169 Q HA 0.508 4.848 4.340 -0.000 0.000 0.265 169 Q C -0.128 175.999 176.000 0.211 0.000 1.024 169 Q CA -0.521 55.315 55.803 0.056 0.000 0.731 169 Q CB 1.348 30.071 28.738 -0.025 0.000 1.245 169 Q HN 0.284 nan 8.270 nan 0.000 0.472 170 S N 4.180 119.967 115.700 0.145 0.000 2.563 170 S HA -0.005 4.465 4.470 -0.000 0.000 0.294 170 S C 0.608 175.262 174.600 0.091 0.000 1.279 170 S CA 0.426 58.675 58.200 0.081 0.000 1.069 170 S CB 0.591 63.801 63.200 0.016 0.000 0.828 170 S HN 0.728 nan 8.310 nan 0.000 0.497 171 M N 1.748 121.346 119.600 -0.003 0.000 2.697 171 M HA 0.227 4.707 4.480 -0.000 0.000 0.221 171 M C 0.037 176.358 176.300 0.035 0.000 1.309 171 M CA 0.621 55.873 55.300 -0.080 0.000 1.296 171 M CB 0.103 32.436 32.600 -0.446 0.000 1.101 171 M HN 0.850 nan 8.290 nan 0.000 0.516 172 Y N -1.182 119.049 120.300 -0.115 0.000 2.914 172 Y HA 0.684 5.234 4.550 -0.000 0.000 0.315 172 Y C -0.641 175.319 175.900 0.101 0.000 1.345 172 Y CA -2.399 55.701 58.100 -0.000 0.000 1.121 172 Y CB 0.452 38.869 38.460 -0.070 0.000 1.363 172 Y HN 0.517 nan 8.280 nan 0.000 0.566 173 C N -0.198 119.504 119.300 0.670 0.000 3.312 173 C HA 0.914 5.374 4.460 -0.000 0.000 0.332 173 C C -1.232 174.165 174.990 0.680 0.000 1.340 173 C CA -0.960 58.405 59.018 0.578 0.000 1.265 173 C CB 0.690 28.577 27.740 0.245 0.000 1.563 173 C HN 1.512 nan 8.230 nan 0.000 0.471 174 F N -0.925 119.178 119.950 0.255 0.000 3.250 174 F HA 0.863 5.390 4.527 -0.000 0.000 0.326 174 F C -1.641 174.297 175.800 0.230 0.000 1.154 174 F CA -0.301 57.817 58.000 0.196 0.000 0.870 174 F CB 0.340 39.447 39.000 0.177 0.000 1.476 174 F HN 0.956 nan 8.300 nan 0.000 0.491 175 D N -0.011 120.490 120.400 0.168 0.000 2.579 175 D HA 0.319 4.959 4.640 -0.000 0.000 0.257 175 D C -0.841 175.604 176.300 0.242 0.000 1.176 175 D CA -0.510 53.540 54.000 0.083 0.000 0.914 175 D CB 2.218 43.044 40.800 0.043 0.000 1.431 175 D HN 0.557 nan 8.370 nan 0.000 0.454 176 L N 0.929 122.273 121.223 0.202 0.000 2.672 176 L HA 0.264 4.604 4.340 -0.000 0.000 0.236 176 L C 1.310 178.258 176.870 0.130 0.000 1.186 176 L CA 0.257 55.219 54.840 0.203 0.000 0.977 176 L CB -0.450 41.724 42.059 0.192 0.000 1.203 176 L HN 0.553 nan 8.230 nan 0.000 0.448 177 G N -0.630 108.235 108.800 0.108 0.000 2.441 177 G HA2 0.341 4.301 3.960 -0.000 0.000 0.243 177 G HA3 0.341 4.301 3.960 -0.000 0.000 0.243 177 G C 0.094 175.025 174.900 0.052 0.000 1.281 177 G CA -0.456 44.682 45.100 0.063 0.000 0.854 177 G HN -0.049 nan 8.290 nan 0.000 0.560 178 V N 2.428 122.359 119.914 0.028 0.000 3.032 178 V HA 0.082 4.202 4.120 -0.000 0.000 0.307 178 V C 0.214 176.300 176.094 -0.014 0.000 1.097 178 V CA 0.105 62.412 62.300 0.011 0.000 1.191 178 V CB 1.026 32.849 31.823 0.000 0.000 0.964 178 V HN 0.712 nan 8.190 nan 0.000 0.494 179 Q N 2.106 121.885 119.800 -0.034 0.000 2.484 179 Q HA 0.580 4.920 4.340 -0.000 0.000 0.285 179 Q C -1.098 174.818 176.000 -0.139 0.000 1.097 179 Q CA -0.812 54.924 55.803 -0.112 0.000 0.802 179 Q CB 2.493 31.138 28.738 -0.154 0.000 1.444 179 Q HN 0.697 nan 8.270 nan 0.000 0.429 180 Q N 0.556 120.228 119.800 -0.214 0.000 2.416 180 Q HA 0.307 4.647 4.340 -0.000 0.000 0.279 180 Q C 0.735 176.604 176.000 -0.217 0.000 1.101 180 Q CA -0.883 54.827 55.803 -0.154 0.000 0.830 180 Q CB 1.452 30.125 28.738 -0.107 0.000 1.402 180 Q HN 0.491 nan 8.270 nan 0.000 0.445 181 Q N 0.722 120.474 119.800 -0.080 0.000 2.062 181 Q HA -0.192 4.148 4.340 -0.000 0.000 0.209 181 Q C 1.851 177.813 176.000 -0.063 0.000 0.996 181 Q CA 2.552 58.353 55.803 -0.003 0.000 0.859 181 Q CB -0.278 28.467 28.738 0.012 0.000 0.920 181 Q HN 0.861 nan 8.270 nan 0.000 0.415 182 S N 0.924 116.573 115.700 -0.086 0.000 2.387 182 S HA -0.183 4.287 4.470 -0.000 0.000 0.230 182 S C 1.433 175.958 174.600 -0.125 0.000 1.035 182 S CA 1.504 59.651 58.200 -0.090 0.000 1.014 182 S CB -0.362 62.790 63.200 -0.081 0.000 0.836 182 S HN 0.271 nan 8.310 nan 0.000 0.466 183 D N 1.331 121.613 120.400 -0.195 0.000 2.221 183 D HA -0.102 4.538 4.640 -0.000 0.000 0.204 183 D C 1.646 177.818 176.300 -0.212 0.000 0.982 183 D CA 1.375 55.244 54.000 -0.219 0.000 0.857 183 D CB -0.362 40.269 40.800 -0.280 0.000 0.934 183 D HN 0.714 nan 8.370 nan 0.000 0.475 184 H N -0.787 118.246 119.070 -0.063 0.000 2.465 184 H HA 0.052 4.608 4.556 -0.000 0.000 0.289 184 H C 2.247 177.350 175.328 -0.375 0.000 1.022 184 H CA 0.151 56.115 56.048 -0.139 0.000 1.340 184 H CB 0.469 30.241 29.762 0.018 0.000 1.437 184 H HN -0.074 nan 8.280 nan 0.000 0.539 185 V N 0.935 120.787 119.914 -0.103 0.000 2.343 185 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 185 V C 2.392 178.422 176.094 -0.107 0.000 1.051 185 V CA 1.927 64.153 62.300 -0.122 0.000 1.036 185 V CB -0.449 31.331 31.823 -0.071 0.000 0.654 185 V HN 0.449 nan 8.190 nan 0.000 0.451 186 M N 0.863 120.419 119.600 -0.073 0.000 2.132 186 M HA -0.067 4.413 4.480 -0.000 0.000 0.263 186 M C 2.088 178.413 176.300 0.042 0.000 1.065 186 M CA 2.205 57.525 55.300 0.032 0.000 1.122 186 M CB -0.571 32.033 32.600 0.008 0.000 1.365 186 M HN 0.383 nan 8.290 nan 0.000 0.411 187 G N 0.486 109.207 108.800 -0.132 0.000 2.440 187 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 187 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 187 G C 1.366 176.023 174.900 -0.405 0.000 1.154 187 G CA 1.185 46.198 45.100 -0.145 0.000 0.767 187 G HN 0.624 nan 8.290 nan 0.000 0.552 188 N N -0.348 117.803 118.700 -0.915 0.000 2.188 188 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 188 N C 2.002 177.509 175.510 -0.004 0.000 1.018 188 N CA 0.834 53.547 53.050 -0.561 0.000 0.858 188 N CB -0.202 38.011 38.487 -0.457 0.000 0.989 188 N HN 0.237 nan 8.380 nan 0.000 0.426 189 F N 1.973 121.901 119.950 -0.035 0.000 2.095 189 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 189 F C 2.309 178.249 175.800 0.234 0.000 1.104 189 F CA 1.361 59.451 58.000 0.149 0.000 1.232 189 F CB -0.823 38.242 39.000 0.108 0.000 0.987 189 F HN 0.204 nan 8.300 nan 0.000 0.475 190 W N 1.015 122.315 121.300 -0.001 0.000 2.322 190 W HA -0.266 4.394 4.660 -0.000 0.000 0.326 190 W C 2.396 178.924 176.519 0.016 0.000 1.224 190 W CA 2.354 59.680 57.345 -0.031 0.000 1.257 190 W CB -0.983 28.471 29.460 -0.009 0.000 1.174 190 W HN -0.005 nan 8.180 nan 0.000 0.460 191 S N 0.892 116.708 115.700 0.192 0.000 2.392 191 S HA -0.203 4.267 4.470 -0.000 0.000 0.232 191 S C 1.873 176.459 174.600 -0.022 0.000 1.041 191 S CA 1.938 60.207 58.200 0.115 0.000 1.026 191 S CB -0.678 62.559 63.200 0.063 0.000 0.845 191 S HN 0.429 nan 8.310 nan 0.000 0.465 192 A N -0.270 122.479 122.820 -0.117 0.000 2.147 192 A HA 0.117 4.437 4.320 -0.000 0.000 0.211 192 A C 1.568 178.787 177.584 -0.608 0.000 1.160 192 A CA 0.394 52.242 52.037 -0.314 0.000 0.781 192 A CB -0.111 18.681 19.000 -0.348 0.000 0.842 192 A HN 0.523 nan 8.150 nan 0.000 0.475 193 H N -3.992 114.871 119.070 -0.345 0.000 3.091 193 H HA 0.029 4.585 4.556 -0.000 0.000 0.249 193 H C -0.326 174.765 175.328 -0.394 0.000 0.985 193 H CA -0.495 55.296 56.048 -0.428 0.000 1.177 193 H CB -0.119 29.200 29.762 -0.738 0.000 1.456 193 H HN 0.557 nan 8.280 nan 0.000 0.467 194 W N 5.811 126.753 121.300 -0.597 0.000 2.607 194 W HA 0.091 4.751 4.660 -0.000 0.000 0.336 194 W C -1.598 174.668 176.519 -0.423 0.000 1.439 194 W CA -2.094 54.831 57.345 -0.701 0.000 1.346 194 W CB 0.379 28.925 29.460 -1.522 0.000 1.425 194 W HN 0.048 nan 8.180 nan 0.000 0.565 195 P HA -0.359 nan 4.420 nan 0.000 0.222 195 P C 1.221 178.281 177.300 -0.399 0.000 1.155 195 P CA 2.367 65.176 63.100 -0.485 0.000 0.890 195 P CB 0.224 31.631 31.700 -0.489 0.000 0.790 196 Q N -0.975 118.323 119.800 -0.836 0.000 2.444 196 Q HA 0.074 4.413 4.340 -0.000 0.000 0.206 196 Q C 0.745 176.749 176.000 0.007 0.000 0.948 196 Q CA 0.288 55.814 55.803 -0.461 0.000 0.946 196 Q CB -0.499 27.805 28.738 -0.722 0.000 1.027 196 Q HN 0.192 nan 8.270 nan 0.000 0.513 197 S N 2.107 117.854 115.700 0.078 0.000 2.525 197 S HA -0.040 4.430 4.470 -0.000 0.000 0.285 197 S C 1.421 176.092 174.600 0.117 0.000 1.283 197 S CA -0.388 57.935 58.200 0.205 0.000 1.072 197 S CB 0.343 63.603 63.200 0.099 0.000 0.867 197 S HN 0.480 nan 8.310 nan 0.000 0.492 198 H N 4.905 124.021 119.070 0.078 0.000 2.421 198 H HA -0.125 4.431 4.556 -0.000 0.000 0.298 198 H C 1.214 176.385 175.328 -0.261 0.000 1.087 198 H CA 1.534 57.505 56.048 -0.128 0.000 1.330 198 H CB -0.659 28.967 29.762 -0.227 0.000 1.388 198 H HN 0.753 nan 8.280 nan 0.000 0.526 199 F N 1.864 121.439 119.950 -0.625 0.000 2.411 199 F HA -0.051 4.476 4.527 -0.000 0.000 0.299 199 F C 2.239 177.898 175.800 -0.235 0.000 1.077 199 F CA 1.040 58.852 58.000 -0.313 0.000 1.439 199 F CB -0.149 38.738 39.000 -0.188 0.000 1.085 199 F HN 0.159 nan 8.300 nan 0.000 0.564 200 R N -1.193 119.176 120.500 -0.218 0.000 2.334 200 R HA 0.100 4.440 4.340 -0.000 0.000 0.216 200 R C 0.621 176.575 176.300 -0.577 0.000 0.905 200 R CA 0.213 56.080 56.100 -0.388 0.000 1.064 200 R CB -0.081 29.899 30.300 -0.533 0.000 1.046 200 R HN 0.375 nan 8.270 nan 0.000 0.508 201 H N 0.119 119.059 119.070 -0.217 0.000 2.672 201 H HA 0.187 4.743 4.556 -0.000 0.000 0.277 201 H C -0.250 174.650 175.328 -0.712 0.000 1.074 201 H CA 0.229 56.056 56.048 -0.368 0.000 1.173 201 H CB 0.434 29.940 29.762 -0.426 0.000 1.558 201 H HN 0.375 nan 8.280 nan 0.000 0.539 202 H N -2.087 116.878 119.070 -0.174 0.000 3.081 202 H HA 0.107 4.663 4.556 -0.000 0.000 0.322 202 H C -1.517 173.863 175.328 0.085 0.000 1.266 202 H CA -1.093 54.828 56.048 -0.211 0.000 1.279 202 H CB 0.912 30.509 29.762 -0.276 0.000 1.954 202 H HN -0.071 nan 8.280 nan 0.000 0.530 203 L N 2.597 124.005 121.223 0.307 0.000 2.410 203 L HA 0.304 4.644 4.340 -0.000 0.000 0.273 203 L C -0.998 175.919 176.870 0.079 0.000 1.152 203 L CA 0.149 55.080 54.840 0.151 0.000 0.855 203 L CB 0.224 42.323 42.059 0.067 0.000 1.129 203 L HN 0.536 nan 8.230 nan 0.000 0.463 204 L N 6.942 128.227 121.223 0.104 0.000 2.372 204 L HA 0.546 4.886 4.340 -0.000 0.000 0.274 204 L C -0.489 176.463 176.870 0.138 0.000 0.988 204 L CA -0.257 54.663 54.840 0.133 0.000 0.833 204 L CB 1.667 43.905 42.059 0.298 0.000 1.236 204 L HN 0.706 nan 8.230 nan 0.000 0.410 205 M N 3.472 123.112 119.600 0.065 0.000 2.518 205 M HA 0.629 5.109 4.480 -0.000 0.000 0.300 205 M C -1.607 174.778 176.300 0.142 0.000 1.175 205 M CA -0.360 54.918 55.300 -0.037 0.000 0.890 205 M CB 2.819 35.082 32.600 -0.561 0.000 1.710 205 M HN 0.701 nan 8.290 nan 0.000 0.453 206 C N 3.915 123.392 119.300 0.294 0.000 2.871 206 C HA 0.710 5.170 4.460 -0.000 0.000 0.378 206 C C -1.600 173.633 174.990 0.406 0.000 1.052 206 C CA -0.531 58.719 59.018 0.387 0.000 1.250 206 C CB 1.704 29.535 27.740 0.152 0.000 1.689 206 C HN 1.071 nan 8.230 nan 0.000 0.506 207 R N 4.103 124.894 120.500 0.486 0.000 2.750 207 R HA 0.586 4.926 4.340 -0.000 0.000 0.281 207 R C -1.123 175.387 176.300 0.349 0.000 0.972 207 R CA -0.456 55.854 56.100 0.350 0.000 0.912 207 R CB 1.509 32.043 30.300 0.389 0.000 1.187 207 R HN 0.965 nan 8.270 nan 0.000 0.464 208 H N 2.746 121.875 119.070 0.100 0.000 2.479 208 H HA 0.416 4.972 4.556 -0.000 0.000 0.335 208 H C -0.463 174.935 175.328 0.117 0.000 1.142 208 H CA -0.835 55.245 56.048 0.053 0.000 1.234 208 H CB 1.799 31.520 29.762 -0.069 0.000 1.503 208 H HN 0.222 nan 8.280 nan 0.000 0.510 209 L N 2.836 124.215 121.223 0.260 0.000 2.333 209 L HA 0.253 4.593 4.340 -0.000 0.000 0.269 209 L C -1.615 175.393 176.870 0.230 0.000 1.010 209 L CA -2.061 52.907 54.840 0.212 0.000 0.818 209 L CB 1.868 44.033 42.059 0.177 0.000 1.306 209 L HN 0.444 nan 8.230 nan 0.000 0.430 210 P HA -0.188 nan 4.420 nan 0.000 0.214 210 P C -0.297 177.047 177.300 0.073 0.000 1.172 210 P CA 1.383 64.556 63.100 0.123 0.000 0.925 210 P CB 0.153 31.908 31.700 0.092 0.000 0.793 211 D N -0.935 119.509 120.400 0.074 0.000 2.522 211 D HA 0.216 4.856 4.640 -0.000 0.000 0.218 211 D C 1.137 177.386 176.300 -0.085 0.000 1.149 211 D CA 0.335 54.349 54.000 0.023 0.000 0.981 211 D CB -0.600 40.277 40.800 0.129 0.000 1.041 211 D HN 0.167 nan 8.370 nan 0.000 0.518 212 G N 2.202 110.799 108.800 -0.338 0.000 2.280 212 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.282 212 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.282 212 G C 0.757 175.540 174.900 -0.195 0.000 1.000 212 G CA 0.387 45.133 45.100 -0.590 0.000 0.751 212 G HN 0.613 nan 8.290 nan 0.000 0.515 213 G N -0.726 108.107 108.800 0.055 0.000 2.434 213 G HA2 0.807 4.767 3.960 -0.000 0.000 0.330 213 G HA3 0.807 4.767 3.960 -0.000 0.000 0.330 213 G C -0.292 174.731 174.900 0.205 0.000 1.155 213 G CA -0.110 45.106 45.100 0.193 0.000 0.917 213 G HN 1.047 nan 8.290 nan 0.000 0.493 214 K N -0.319 120.194 120.400 0.189 0.000 2.575 214 K HA 0.578 4.898 4.320 -0.000 0.000 0.279 214 K C -1.657 175.067 176.600 0.205 0.000 0.969 214 K CA -0.959 55.415 56.287 0.145 0.000 0.868 214 K CB 1.338 33.823 32.500 -0.025 0.000 1.457 214 K HN 0.368 nan 8.250 nan 0.000 0.426 215 L N 0.678 122.021 121.223 0.199 0.000 2.334 215 L HA 0.612 4.952 4.340 -0.000 0.000 0.270 215 L C -0.559 176.504 176.870 0.321 0.000 1.018 215 L CA -1.014 53.925 54.840 0.165 0.000 0.811 215 L CB 2.277 44.333 42.059 -0.004 0.000 1.271 215 L HN 0.797 nan 8.230 nan 0.000 0.443 216 T N 2.549 117.292 114.554 0.314 0.000 3.335 216 T HA 0.419 4.769 4.350 -0.000 0.000 0.321 216 T C -1.339 173.614 174.700 0.423 0.000 0.960 216 T CA -0.316 62.000 62.100 0.361 0.000 1.034 216 T CB 1.344 70.383 68.868 0.285 0.000 1.040 216 T HN 0.237 nan 8.240 nan 0.000 0.454 217 L N 3.729 125.216 121.223 0.440 0.000 2.334 217 L HA 0.866 5.206 4.340 -0.000 0.000 0.276 217 L C -0.530 176.442 176.870 0.170 0.000 1.014 217 L CA 0.104 55.168 54.840 0.374 0.000 0.815 217 L CB 2.035 44.262 42.059 0.280 0.000 1.268 217 L HN 0.589 nan 8.230 nan 0.000 0.428 218 T N 4.167 118.814 114.554 0.155 0.000 3.160 218 T HA 0.436 4.786 4.350 -0.000 0.000 0.344 218 T C -0.119 174.611 174.700 0.051 0.000 0.981 218 T CA -0.336 61.770 62.100 0.011 0.000 1.170 218 T CB 0.200 69.036 68.868 -0.053 0.000 1.016 218 T HN 0.822 nan 8.240 nan 0.000 0.492 219 N N 1.056 119.759 118.700 0.005 0.000 1.584 219 N HA -0.212 4.528 4.740 -0.000 0.000 0.165 219 N C 0.109 175.574 175.510 -0.076 0.000 0.759 219 N CA 1.693 54.688 53.050 -0.092 0.000 1.144 219 N CB -1.017 37.442 38.487 -0.048 0.000 1.365 219 N HN 0.476 nan 8.380 nan 0.000 0.454 220 F N -0.022 120.054 119.950 0.210 0.000 2.727 220 F HA 0.200 4.727 4.527 -0.000 0.000 0.302 220 F C 1.012 176.952 175.800 0.232 0.000 1.097 220 F CA 0.177 58.295 58.000 0.198 0.000 1.330 220 F CB -0.202 38.891 39.000 0.155 0.000 1.084 220 F HN 0.321 nan 8.300 nan 0.000 0.578 221 H N 0.915 120.165 119.070 0.300 0.000 2.911 221 H HA 0.099 4.655 4.556 -0.000 0.000 0.273 221 H C -0.809 174.702 175.328 0.306 0.000 1.157 221 H CA -0.337 55.865 56.048 0.257 0.000 1.402 221 H CB -0.023 29.837 29.762 0.165 0.000 1.463 221 H HN 0.019 nan 8.280 nan 0.000 0.475 222 F N 3.631 123.710 119.950 0.214 0.000 2.399 222 F HA 0.367 4.894 4.527 -0.000 0.000 0.334 222 F C -0.513 175.422 175.800 0.226 0.000 1.097 222 F CA -0.235 57.920 58.000 0.258 0.000 1.076 222 F CB 1.430 40.556 39.000 0.209 0.000 1.162 222 F HN 0.304 nan 8.300 nan 0.000 0.495 223 T N 5.961 120.119 114.554 -0.661 0.000 2.993 223 T HA 0.371 4.721 4.350 -0.000 0.000 0.312 223 T C -1.170 173.169 174.700 -0.602 0.000 1.115 223 T CA -0.754 61.068 62.100 -0.464 0.000 1.027 223 T CB 1.731 70.574 68.868 -0.042 0.000 1.116 223 T HN 0.695 nan 8.240 nan 0.000 0.464 224 R N 1.632 121.857 120.500 -0.458 0.000 2.589 224 R HA 0.671 5.011 4.340 -0.000 0.000 0.293 224 R C -1.577 174.649 176.300 -0.124 0.000 0.963 224 R CA -0.614 55.379 56.100 -0.179 0.000 0.905 224 R CB 0.943 31.193 30.300 -0.084 0.000 1.144 224 R HN 0.603 nan 8.270 nan 0.000 0.459 225 Y N 1.739 122.047 120.300 0.013 0.000 2.462 225 Y HA 0.362 4.912 4.550 -0.000 0.000 0.346 225 Y C -0.253 175.727 175.900 0.134 0.000 0.976 225 Y CA -0.734 57.406 58.100 0.067 0.000 1.044 225 Y CB 1.792 40.279 38.460 0.045 0.000 1.230 225 Y HN 0.487 nan 8.280 nan 0.000 0.455 226 H N 2.989 122.169 119.070 0.185 0.000 2.589 226 H HA 0.226 4.782 4.556 -0.000 0.000 0.351 226 H C -0.625 174.779 175.328 0.125 0.000 1.074 226 H CA -0.608 55.515 56.048 0.125 0.000 1.203 226 H CB 1.310 31.125 29.762 0.089 0.000 1.558 226 H HN 0.869 nan 8.280 nan 0.000 0.522 227 Q N 2.885 122.352 119.800 -0.555 0.000 2.411 227 Q HA -0.227 4.113 4.340 -0.000 0.000 0.305 227 Q C 0.737 176.595 176.000 -0.236 0.000 1.273 227 Q CA 0.935 56.496 55.803 -0.403 0.000 0.895 227 Q CB -1.337 27.150 28.738 -0.418 0.000 1.198 227 Q HN 1.125 nan 8.270 nan 0.000 0.470 228 G N -0.151 108.559 108.800 -0.150 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 -0.352 174.367 174.900 -0.302 0.000 1.024 228 G CA 0.391 45.386 45.100 -0.175 0.000 0.755 228 G HN 0.586 nan 8.290 nan 0.000 0.507 229 H N -0.886 118.285 119.070 0.167 0.000 2.717 229 H HA 0.620 5.176 4.556 -0.000 0.000 0.366 229 H C 0.366 175.693 175.328 -0.002 0.000 1.132 229 H CA -0.203 55.906 56.048 0.101 0.000 1.180 229 H CB 1.867 31.654 29.762 0.041 0.000 1.678 229 H HN 0.493 nan 8.280 nan 0.000 0.537 230 A N 3.425 126.234 122.820 -0.018 0.000 2.785 230 A HA 0.300 4.620 4.320 -0.000 0.000 0.294 230 A C 0.069 177.549 177.584 -0.174 0.000 1.597 230 A CA -0.321 51.505 52.037 -0.350 0.000 1.283 230 A CB -1.001 17.829 19.000 -0.283 0.000 1.088 230 A HN 0.318 nan 8.150 nan 0.000 0.568 231 V N 3.739 123.567 119.914 -0.142 0.000 2.348 231 V HA 0.365 4.485 4.120 -0.000 0.000 0.270 231 V C 0.287 176.327 176.094 -0.090 0.000 1.037 231 V CA -0.187 62.077 62.300 -0.060 0.000 0.872 231 V CB 0.099 31.929 31.823 0.011 0.000 1.002 231 V HN 1.080 nan 8.190 nan 0.000 0.464 232 E N 4.556 124.714 120.200 -0.069 0.000 7.553 232 E HA -0.162 4.188 4.350 -0.000 0.000 0.436 232 E C -1.095 175.453 176.600 -0.087 0.000 0.418 232 E CA 0.098 56.469 56.400 -0.048 0.000 0.779 232 E CB -0.041 29.656 29.700 -0.004 0.000 0.959 232 E HN 0.834 nan 8.360 nan 0.000 0.263 233 Q N 2.707 122.480 119.800 -0.045 0.000 2.589 233 Q HA 0.397 4.737 4.340 -0.000 0.000 0.245 233 Q C -0.946 175.027 176.000 -0.045 0.000 0.931 233 Q CA -0.634 55.135 55.803 -0.057 0.000 0.730 233 Q CB 2.168 30.892 28.738 -0.024 0.000 1.315 233 Q HN 0.302 nan 8.270 nan 0.000 0.469 234 V N 2.319 122.270 119.914 0.061 0.000 2.539 234 V HA 0.286 4.406 4.120 -0.000 0.000 0.292 234 V C 0.193 176.301 176.094 0.023 0.000 1.045 234 V CA -0.679 61.672 62.300 0.084 0.000 0.945 234 V CB 1.737 33.687 31.823 0.212 0.000 0.993 234 V HN 0.666 nan 8.190 nan 0.000 0.464 235 N N 3.873 122.561 118.700 -0.021 0.000 2.817 235 N HA 0.179 4.919 4.740 -0.000 0.000 0.234 235 N C -0.556 174.979 175.510 0.042 0.000 1.066 235 N CA -0.330 52.716 53.050 -0.008 0.000 0.926 235 N CB 1.340 39.801 38.487 -0.045 0.000 1.176 235 N HN 0.429 nan 8.380 nan 0.000 0.506 236 V N 5.226 125.207 119.914 0.112 0.000 2.678 236 V HA -0.017 4.103 4.120 -0.000 0.000 0.304 236 V C -0.819 175.178 176.094 -0.161 0.000 1.086 236 V CA -0.320 62.005 62.300 0.042 0.000 1.246 236 V CB 0.598 32.526 31.823 0.176 0.000 0.861 236 V HN 0.618 nan 8.190 nan 0.000 0.491 237 P HA 0.073 nan 4.420 nan 0.000 0.240 237 P C -0.037 177.050 177.300 -0.355 0.000 1.190 237 P CA 0.668 63.621 63.100 -0.245 0.000 0.781 237 P CB 0.443 32.071 31.700 -0.121 0.000 0.931 238 D N -2.403 117.776 120.400 -0.368 0.000 2.648 238 D HA 0.017 4.657 4.640 -0.000 0.000 0.244 238 D C 0.746 176.998 176.300 -0.081 0.000 1.244 238 D CA -0.657 53.182 54.000 -0.267 0.000 0.772 238 D CB 1.474 42.209 40.800 -0.109 0.000 1.379 238 D HN -0.330 nan 8.370 nan 0.000 0.428 239 V N 0.278 120.229 119.914 0.062 0.000 2.252 239 V HA -0.174 3.945 4.120 -0.000 0.000 0.249 239 V C -0.840 175.362 176.094 0.179 0.000 1.056 239 V CA 2.187 64.620 62.300 0.221 0.000 1.022 239 V CB -1.799 30.120 31.823 0.161 0.000 0.641 239 V HN 0.542 nan 8.190 nan 0.000 0.445 240 P HA -0.199 nan 4.420 nan 0.000 0.214 240 P C 2.199 179.589 177.300 0.151 0.000 1.163 240 P CA 2.359 65.521 63.100 0.104 0.000 0.889 240 P CB -0.175 31.552 31.700 0.045 0.000 0.790 241 S N -1.205 114.551 115.700 0.092 0.000 2.370 241 S HA -0.179 4.291 4.470 -0.000 0.000 0.226 241 S C 1.800 176.473 174.600 0.121 0.000 1.033 241 S CA 1.181 59.426 58.200 0.075 0.000 1.011 241 S CB -1.030 62.182 63.200 0.020 0.000 0.852 241 S HN -0.049 nan 8.310 nan 0.000 0.457 242 L N 0.483 121.823 121.223 0.195 0.000 2.056 242 L HA 0.065 4.405 4.340 -0.000 0.000 0.207 242 L C 2.025 179.050 176.870 0.259 0.000 1.078 242 L CA 1.936 56.931 54.840 0.258 0.000 0.749 242 L CB -1.196 41.116 42.059 0.422 0.000 0.901 242 L HN 0.456 nan 8.230 nan 0.000 0.433 243 Y N 0.230 120.614 120.300 0.139 0.000 2.151 243 Y HA -0.356 4.194 4.550 -0.000 0.000 0.284 243 Y C 2.767 178.715 175.900 0.079 0.000 1.166 243 Y CA 2.353 60.525 58.100 0.120 0.000 1.163 243 Y CB -0.395 38.119 38.460 0.090 0.000 0.974 243 Y HN 0.397 nan 8.280 nan 0.000 0.511 244 Q N -0.059 119.821 119.800 0.133 0.000 2.016 244 Q HA -0.164 4.176 4.340 -0.000 0.000 0.200 244 Q C 2.234 178.232 176.000 -0.003 0.000 0.978 244 Q CA 1.801 57.617 55.803 0.021 0.000 0.833 244 Q CB -0.902 27.865 28.738 0.049 0.000 0.895 244 Q HN 0.519 nan 8.270 nan 0.000 0.427 245 L N -0.076 121.162 121.223 0.025 0.000 2.129 245 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 245 L C 1.808 178.757 176.870 0.131 0.000 1.087 245 L CA 1.702 56.541 54.840 -0.002 0.000 0.757 245 L CB -0.555 41.476 42.059 -0.046 0.000 0.896 245 L HN 0.368 nan 8.230 nan 0.000 0.434 246 L N -1.254 120.053 121.223 0.139 0.000 2.093 246 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 246 L C 2.572 179.530 176.870 0.146 0.000 1.085 246 L CA 1.390 56.345 54.840 0.192 0.000 0.755 246 L CB -0.509 41.608 42.059 0.096 0.000 0.904 246 L HN 0.437 nan 8.230 nan 0.000 0.435 247 Q N -0.929 118.869 119.800 -0.004 0.000 2.123 247 Q HA -0.155 4.185 4.340 -0.000 0.000 0.196 247 Q C 2.063 178.068 176.000 0.008 0.000 0.958 247 Q CA 0.711 56.491 55.803 -0.038 0.000 0.841 247 Q CB 0.018 28.668 28.738 -0.146 0.000 0.915 247 Q HN 0.359 nan 8.270 nan 0.000 0.455 248 Q N 0.947 120.745 119.800 -0.003 0.000 1.890 248 Q HA -0.174 4.166 4.340 -0.000 0.000 0.208 248 Q C 2.082 178.068 176.000 -0.023 0.000 0.982 248 Q CA 1.531 57.322 55.803 -0.019 0.000 0.856 248 Q CB -0.098 28.613 28.738 -0.046 0.000 0.915 248 Q HN 0.133 nan 8.270 nan 0.000 0.427 249 Q N -0.806 118.946 119.800 -0.079 0.000 2.096 249 Q HA -0.081 4.259 4.340 -0.000 0.000 0.204 249 Q C 1.552 177.375 176.000 -0.295 0.000 0.982 249 Q CA 1.566 57.232 55.803 -0.229 0.000 0.850 249 Q CB -0.075 28.384 28.738 -0.465 0.000 0.901 249 Q HN 0.373 nan 8.270 nan 0.000 0.422 250 F N -1.926 118.076 119.950 0.086 0.000 2.731 250 F HA 0.339 4.866 4.527 -0.000 0.000 0.298 250 F C 1.221 177.064 175.800 0.071 0.000 1.106 250 F CA 0.266 58.331 58.000 0.108 0.000 1.329 250 F CB 0.369 39.444 39.000 0.126 0.000 1.100 250 F HN 0.064 nan 8.300 nan 0.000 0.592 251 G N 2.169 111.088 108.800 0.198 0.000 2.351 251 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.297 251 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.297 251 G C -0.472 174.489 174.900 0.102 0.000 1.054 251 G CA -0.361 44.807 45.100 0.113 0.000 1.123 251 G HN 0.197 nan 8.290 nan 0.000 0.512 252 L N 0.906 122.186 121.223 0.096 0.000 2.305 252 L HA 0.650 4.990 4.340 -0.000 0.000 0.281 252 L C 1.268 178.128 176.870 -0.016 0.000 1.085 252 L CA 0.448 55.327 54.840 0.065 0.000 0.813 252 L CB 1.368 43.483 42.059 0.093 0.000 1.157 252 L HN 0.362 nan 8.230 nan 0.000 0.436 253 G N 4.136 112.936 108.800 -0.000 0.000 2.916 253 G HA2 0.174 4.134 3.960 -0.000 0.000 0.280 253 G HA3 0.174 4.134 3.960 -0.000 0.000 0.280 253 G C 0.893 175.721 174.900 -0.120 0.000 0.758 253 G CA -0.299 44.778 45.100 -0.038 0.000 1.993 253 G HN 0.591 nan 8.290 nan 0.000 0.564 254 V N 1.976 121.728 119.914 -0.270 0.000 3.186 254 V HA -0.059 4.061 4.120 -0.000 0.000 0.270 254 V C 0.822 176.717 176.094 -0.332 0.000 1.149 254 V CA 1.021 62.998 62.300 -0.539 0.000 1.160 254 V CB -0.612 30.791 31.823 -0.699 0.000 0.758 254 V HN 0.570 nan 8.190 nan 0.000 0.516 255 N N 0.310 118.916 118.700 -0.157 0.000 2.453 255 N HA 0.453 5.193 4.740 -0.000 0.000 0.290 255 N C -1.300 174.191 175.510 -0.031 0.000 1.250 255 N CA -0.368 52.636 53.050 -0.076 0.000 0.815 255 N CB 2.078 40.535 38.487 -0.050 0.000 1.381 255 N HN 0.125 nan 8.380 nan 0.000 0.510 256 D N -0.036 120.359 120.400 -0.008 0.000 2.415 256 D HA -0.091 4.549 4.640 -0.000 0.000 0.128 256 D C 0.634 176.939 176.300 0.008 0.000 0.781 256 D CA -0.258 53.742 54.000 -0.000 0.000 1.249 256 D CB 0.353 41.160 40.800 0.012 0.000 4.942 256 D HN 0.158 nan 8.370 nan 0.000 0.685 257 V N 4.460 124.372 119.914 -0.005 0.000 2.277 257 V HA -0.297 3.823 4.120 -0.000 0.000 0.255 257 V C 2.458 178.563 176.094 0.018 0.000 1.074 257 V CA 2.671 64.973 62.300 0.003 0.000 1.058 257 V CB -0.414 31.403 31.823 -0.010 0.000 0.656 257 V HN 0.564 nan 8.190 nan 0.000 0.449 258 K N -0.760 119.633 120.400 -0.011 0.000 2.079 258 K HA 0.021 4.341 4.320 -0.000 0.000 0.214 258 K C 1.994 178.700 176.600 0.177 0.000 1.024 258 K CA 0.805 57.105 56.287 0.021 0.000 0.948 258 K CB -0.200 32.193 32.500 -0.179 0.000 0.830 258 K HN 0.593 nan 8.250 nan 0.000 0.452 259 H N 0.146 119.259 119.070 0.072 0.000 2.562 259 H HA 0.078 4.634 4.556 -0.000 0.000 0.272 259 H C 0.789 176.208 175.328 0.152 0.000 1.019 259 H CA -0.474 55.630 56.048 0.093 0.000 1.160 259 H CB 0.030 29.837 29.762 0.076 0.000 1.334 259 H HN 0.242 nan 8.280 nan 0.000 0.611 260 G N 0.827 109.757 108.800 0.216 0.000 2.621 260 G HA2 0.368 4.327 3.960 -0.000 0.000 0.271 260 G HA3 0.368 4.327 3.960 -0.000 0.000 0.271 260 G C -0.605 174.466 174.900 0.285 0.000 1.236 260 G CA -0.445 44.743 45.100 0.147 0.000 0.958 260 G HN 0.340 nan 8.290 nan 0.000 0.512 261 F N -1.716 118.295 119.950 0.101 0.000 2.639 261 F HA 0.549 5.076 4.527 -0.000 0.000 0.320 261 F C -0.070 175.825 175.800 0.158 0.000 1.128 261 F CA -0.990 57.070 58.000 0.101 0.000 1.037 261 F CB 0.495 39.544 39.000 0.082 0.000 1.288 261 F HN 0.776 nan 8.300 nan 0.000 0.463 262 T N -1.067 113.623 114.554 0.226 0.000 2.701 262 T HA 0.133 4.483 4.350 -0.000 0.000 0.303 262 T C 0.767 175.457 174.700 -0.017 0.000 1.030 262 T CA 0.515 62.658 62.100 0.072 0.000 1.010 262 T CB 1.186 70.062 68.868 0.013 0.000 1.007 262 T HN 0.984 nan 8.240 nan 0.000 0.532 263 E N 0.070 119.988 120.200 -0.470 0.000 2.230 263 E HA -0.006 4.344 4.350 -0.000 0.000 0.192 263 E C 2.207 178.639 176.600 -0.280 0.000 0.987 263 E CA 0.722 56.595 56.400 -0.877 0.000 0.841 263 E CB -0.425 28.466 29.700 -1.348 0.000 0.783 263 E HN 0.811 nan 8.360 nan 0.000 0.481 264 A N 1.193 123.914 122.820 -0.165 0.000 2.015 264 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 264 A C 1.821 179.385 177.584 -0.032 0.000 1.163 264 A CA 1.148 53.138 52.037 -0.078 0.000 0.646 264 A CB -0.285 18.681 19.000 -0.056 0.000 0.806 264 A HN 0.277 nan 8.150 nan 0.000 0.448 265 E N -0.791 119.414 120.200 0.008 0.000 2.107 265 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 265 E C 1.850 178.454 176.600 0.007 0.000 0.982 265 E CA 0.998 57.413 56.400 0.026 0.000 0.809 265 E CB -0.197 29.558 29.700 0.091 0.000 0.756 265 E HN 0.511 nan 8.360 nan 0.000 0.459 266 L N 0.886 122.154 121.223 0.075 0.000 2.141 266 L HA -0.073 4.267 4.340 -0.000 0.000 0.209 266 L C 2.125 179.003 176.870 0.014 0.000 1.094 266 L CA 1.545 56.425 54.840 0.066 0.000 0.763 266 L CB -0.352 41.857 42.059 0.251 0.000 0.908 266 L HN 0.016 nan 8.230 nan 0.000 0.437 267 A N -0.429 122.396 122.820 0.009 0.000 1.873 267 A HA -0.073 4.247 4.320 -0.000 0.000 0.215 267 A C 2.460 180.023 177.584 -0.036 0.000 1.186 267 A CA 1.593 53.637 52.037 0.011 0.000 0.616 267 A CB -1.139 17.861 19.000 0.001 0.000 0.823 267 A HN 0.525 nan 8.150 nan 0.000 0.442 268 A N -0.642 122.143 122.820 -0.058 0.000 1.933 268 A HA 0.004 4.324 4.320 -0.000 0.000 0.218 268 A C 2.221 179.708 177.584 -0.161 0.000 1.175 268 A CA 1.786 53.770 52.037 -0.089 0.000 0.628 268 A CB -0.825 18.130 19.000 -0.075 0.000 0.814 268 A HN 0.367 nan 8.150 nan 0.000 0.444 269 V N -0.211 119.595 119.914 -0.181 0.000 2.307 269 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 269 V C 2.530 178.337 176.094 -0.477 0.000 1.045 269 V CA 1.898 64.018 62.300 -0.299 0.000 1.024 269 V CB -0.541 31.136 31.823 -0.243 0.000 0.651 269 V HN 0.509 nan 8.190 nan 0.000 0.449 270 M N -0.337 119.080 119.600 -0.305 0.000 2.492 270 M HA 0.068 4.548 4.480 -0.000 0.000 0.262 270 M C 2.247 178.405 176.300 -0.236 0.000 1.090 270 M CA 1.383 56.497 55.300 -0.310 0.000 1.110 270 M CB -1.458 31.075 32.600 -0.111 0.000 1.407 270 M HN 0.382 nan 8.290 nan 0.000 0.470 271 A N 0.353 123.064 122.820 -0.181 0.000 2.015 271 A HA 0.086 4.406 4.320 -0.000 0.000 0.219 271 A C 2.382 179.886 177.584 -0.134 0.000 1.163 271 A CA 1.572 53.556 52.037 -0.090 0.000 0.646 271 A CB -0.655 18.308 19.000 -0.063 0.000 0.806 271 A HN 0.451 nan 8.150 nan 0.000 0.448 272 A N -1.075 121.543 122.820 -0.337 0.000 2.070 272 A HA 0.238 4.558 4.320 -0.000 0.000 0.220 272 A C 0.656 178.245 177.584 0.009 0.000 1.159 272 A CA 0.749 52.622 52.037 -0.272 0.000 0.656 272 A CB -0.454 18.264 19.000 -0.470 0.000 0.800 272 A HN 0.383 nan 8.150 nan 0.000 0.453 273 F N 0.000 119.966 119.950 0.027 0.000 2.286 273 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 273 F CA 0.000 58.026 58.000 0.043 0.000 1.383 273 F CB 0.000 39.019 39.000 0.032 0.000 1.145 273 F HN 0.000 nan 8.300 nan 0.000 0.574