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 2ja8_1_C DATA FIRST_RESID 2 DATA SEQUENCE SEEGPQVKIR EASKDNVDFI LSNVDLAMAN SLRRVMIAEI PTLAIDSVEV DATA SEQUENCE ETNTTVLADE FIAHRLGLIP LQSMDIEQLE YSRDCFCEDH CDKCSVVLTL DATA SEQUENCE QAFGESESTT NVYSKDLVIV SNLMGRNIGH PIIQDKEGNG VLICKLRKGQ DATA SEQUENCE ELKLTCVAKK GIAKEHAKWG PAAAIEFEYD PWNKLKHTDY WYEQDSAKEW DATA SEQUENCE PQSKNCEYED PPNEGDPFDY KAQADTFYMN VESVGSIPVD QVVVRGIDTL DATA SEQUENCE QKKVASILLA LTQMDQD 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.597 174.600 -0.004 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 3 E N 1.273 121.473 120.200 0.001 0.000 2.391 3 E HA 0.735 5.085 4.350 0.000 0.000 0.255 3 E C -0.143 176.458 176.600 0.001 0.000 1.187 3 E CA -0.151 56.250 56.400 0.002 0.000 0.941 3 E CB 0.450 30.152 29.700 0.003 0.000 1.010 3 E HN 0.503 nan 8.360 nan 0.000 0.458 4 E N -1.461 118.740 120.200 0.002 0.000 2.023 4 E HA 0.147 4.497 4.350 0.000 0.000 0.251 4 E C -0.368 176.235 176.600 0.004 0.000 1.800 4 E CA -0.102 56.299 56.400 0.002 0.000 1.160 4 E CB -0.395 29.305 29.700 -0.001 0.000 1.460 4 E HN 0.511 nan 8.360 nan 0.000 0.561 5 G N 0.737 109.540 108.800 0.004 0.000 2.466 5 G HA2 0.280 4.240 3.960 0.000 0.000 0.279 5 G HA3 0.280 4.240 3.960 0.000 0.000 0.279 5 G C -2.176 172.730 174.900 0.010 0.000 1.410 5 G CA -0.267 44.838 45.100 0.008 0.000 1.065 5 G HN 0.396 nan 8.290 nan 0.000 0.547 6 P HA -0.141 nan 4.420 nan 0.000 0.259 6 P C -0.550 176.759 177.300 0.015 0.000 1.111 6 P CA 1.264 64.378 63.100 0.023 0.000 0.758 6 P CB 0.058 31.772 31.700 0.024 0.000 0.693 7 Q N 0.902 120.715 119.800 0.020 0.000 2.399 7 Q HA 0.645 4.985 4.340 0.000 0.000 0.276 7 Q C -0.269 175.742 176.000 0.019 0.000 1.098 7 Q CA -1.261 54.549 55.803 0.011 0.000 0.827 7 Q CB 2.289 31.033 28.738 0.010 0.000 1.386 7 Q HN 0.191 nan 8.270 nan 0.000 0.443 8 V N 0.362 120.277 119.914 0.001 0.000 3.103 8 V HA 0.533 4.653 4.120 0.000 0.000 0.318 8 V C -0.612 175.500 176.094 0.031 0.000 1.114 8 V CA -0.897 61.410 62.300 0.011 0.000 1.020 8 V CB 1.924 33.694 31.823 -0.089 0.000 1.085 8 V HN 0.712 nan 8.190 nan 0.000 0.446 9 K N 1.627 122.069 120.400 0.071 0.000 3.200 9 K HA 0.437 4.757 4.320 0.000 0.000 0.179 9 K C -0.945 175.725 176.600 0.116 0.000 1.153 9 K CA -0.333 56.002 56.287 0.081 0.000 0.836 9 K CB 0.870 33.423 32.500 0.088 0.000 1.051 9 K HN 0.563 nan 8.250 nan 0.000 0.594 10 I N 1.972 122.606 120.570 0.106 0.000 3.114 10 I HA -0.264 3.906 4.170 0.000 0.000 0.320 10 I C 1.310 177.507 176.117 0.133 0.000 1.230 10 I CA 0.812 62.199 61.300 0.145 0.000 1.440 10 I CB -0.099 37.953 38.000 0.086 0.000 1.334 10 I HN 0.361 nan 8.210 nan 0.000 0.532 11 R N 5.081 125.666 120.500 0.142 0.000 0.889 11 R HA 0.225 4.565 4.340 0.000 0.000 0.066 11 R C 0.082 176.446 176.300 0.107 0.000 0.815 11 R CA -0.661 55.513 56.100 0.123 0.000 2.116 11 R CB 0.096 30.446 30.300 0.084 0.000 0.734 11 R HN 0.561 nan 8.270 nan 0.000 0.766 12 E N 0.125 120.381 120.200 0.093 0.000 2.437 12 E HA 0.238 4.588 4.350 0.000 0.000 0.263 12 E C -0.931 175.718 176.600 0.082 0.000 1.030 12 E CA -0.008 56.439 56.400 0.078 0.000 0.934 12 E CB 0.786 30.525 29.700 0.066 0.000 0.943 12 E HN 0.437 nan 8.360 nan 0.000 0.444 13 A N 1.914 124.777 122.820 0.071 0.000 2.549 13 A HA 0.653 4.973 4.320 0.000 0.000 0.297 13 A C -0.615 177.002 177.584 0.055 0.000 1.061 13 A CA -0.387 51.693 52.037 0.072 0.000 0.690 13 A CB 1.735 20.778 19.000 0.071 0.000 1.287 13 A HN 0.622 nan 8.150 nan 0.000 0.402 14 S N 0.689 116.421 115.700 0.053 0.000 3.341 14 S HA 0.478 4.948 4.470 0.000 0.000 0.326 14 S C 0.651 175.274 174.600 0.038 0.000 1.178 14 S CA 0.172 58.397 58.200 0.041 0.000 1.002 14 S CB 0.790 64.013 63.200 0.038 0.000 1.385 14 S HN 0.822 nan 8.310 nan 0.000 0.710 15 K N -0.018 120.402 120.400 0.032 0.000 2.361 15 K HA 0.167 4.487 4.320 0.000 0.000 0.196 15 K C -0.471 176.148 176.600 0.033 0.000 1.039 15 K CA 0.820 57.124 56.287 0.029 0.000 1.001 15 K CB -0.011 32.502 32.500 0.022 0.000 0.795 15 K HN 0.544 nan 8.250 nan 0.000 0.495 16 D N 0.462 120.884 120.400 0.037 0.000 2.692 16 D HA 0.194 4.834 4.640 0.000 0.000 0.290 16 D C -0.966 175.362 176.300 0.047 0.000 1.455 16 D CA -0.147 53.877 54.000 0.039 0.000 0.796 16 D CB 0.495 41.315 40.800 0.032 0.000 1.131 16 D HN 0.073 nan 8.370 nan 0.000 0.467 17 N N -0.163 118.571 118.700 0.057 0.000 2.935 17 N HA 0.172 4.912 4.740 0.000 0.000 0.248 17 N C -1.270 174.297 175.510 0.095 0.000 1.276 17 N CA -0.326 52.766 53.050 0.070 0.000 0.906 17 N CB 2.786 41.307 38.487 0.056 0.000 1.564 17 N HN -0.276 nan 8.380 nan 0.000 0.500 18 V N 1.025 121.019 119.914 0.135 0.000 2.546 18 V HA 0.071 4.191 4.120 0.000 0.000 0.260 18 V C -0.456 175.807 176.094 0.282 0.000 0.933 18 V CA -0.638 61.790 62.300 0.214 0.000 0.994 18 V CB 0.789 32.766 31.823 0.257 0.000 1.160 18 V HN 0.592 nan 8.190 nan 0.000 0.523 19 D N 3.338 123.821 120.400 0.138 0.000 2.487 19 D HA 0.237 4.878 4.640 0.000 0.000 0.243 19 D C -0.381 176.005 176.300 0.143 0.000 1.154 19 D CA 0.659 54.685 54.000 0.043 0.000 0.876 19 D CB 0.491 41.306 40.800 0.026 0.000 1.161 19 D HN 0.378 nan 8.370 nan 0.000 0.478 20 F N 1.505 121.459 119.950 0.006 0.000 2.745 20 F HA 0.575 5.102 4.527 0.000 0.000 0.316 20 F C -1.429 174.345 175.800 -0.043 0.000 1.155 20 F CA -1.315 56.680 58.000 -0.009 0.000 0.937 20 F CB 0.914 39.916 39.000 0.004 0.000 1.361 20 F HN 0.077 nan 8.300 nan 0.000 0.472 21 I N 2.821 123.556 120.570 0.275 0.000 2.411 21 I HA 0.372 4.542 4.170 0.000 0.000 0.284 21 I C -1.342 174.886 176.117 0.186 0.000 1.012 21 I CA -0.630 60.702 61.300 0.054 0.000 1.119 21 I CB 1.759 39.714 38.000 -0.074 0.000 1.261 21 I HN 0.533 nan 8.210 nan 0.000 0.448 22 L N 7.254 128.594 121.223 0.194 0.000 2.264 22 L HA 0.432 4.772 4.340 0.000 0.000 0.289 22 L C 0.014 176.965 176.870 0.135 0.000 1.044 22 L CA 0.248 55.226 54.840 0.231 0.000 0.807 22 L CB 0.960 43.221 42.059 0.337 0.000 1.192 22 L HN 0.674 nan 8.230 nan 0.000 0.425 23 S N 2.446 118.198 115.700 0.087 0.000 2.548 23 S HA 0.519 4.989 4.470 0.000 0.000 0.286 23 S C -0.238 174.398 174.600 0.060 0.000 1.098 23 S CA -0.848 57.376 58.200 0.040 0.000 0.930 23 S CB 1.576 64.764 63.200 -0.021 0.000 1.070 23 S HN 0.683 nan 8.310 nan 0.000 0.480 24 N N -0.572 118.159 118.700 0.052 0.000 2.753 24 N HA -0.153 4.587 4.740 0.000 0.000 0.252 24 N C -0.521 175.037 175.510 0.080 0.000 1.071 24 N CA 0.877 53.957 53.050 0.051 0.000 0.690 24 N CB -1.755 36.749 38.487 0.028 0.000 0.906 24 N HN 1.541 nan 8.380 nan 0.000 0.552 25 V N -2.981 117.018 119.914 0.142 0.000 3.202 25 V HA 0.768 4.888 4.120 0.000 0.000 0.306 25 V C -0.285 175.898 176.094 0.148 0.000 1.283 25 V CA -1.027 61.341 62.300 0.114 0.000 1.065 25 V CB 1.892 33.763 31.823 0.079 0.000 1.079 25 V HN 0.140 nan 8.190 nan 0.000 0.448 26 D N 0.786 121.225 120.400 0.066 0.000 2.210 26 D HA 0.492 5.132 4.640 0.000 0.000 0.249 26 D C 0.817 177.117 176.300 -0.001 0.000 1.062 26 D CA -0.449 53.592 54.000 0.069 0.000 0.891 26 D CB 1.757 42.575 40.800 0.030 0.000 1.186 26 D HN 0.669 nan 8.370 nan 0.000 0.432 27 L N 2.980 124.254 121.223 0.084 0.000 2.013 27 L HA -0.222 4.118 4.340 0.000 0.000 0.212 27 L C 1.934 178.722 176.870 -0.138 0.000 1.073 27 L CA 2.203 56.992 54.840 -0.085 0.000 0.753 27 L CB -0.985 41.118 42.059 0.073 0.000 0.890 27 L HN 0.553 nan 8.230 nan 0.000 0.432 28 A N -0.185 122.610 122.820 -0.043 0.000 1.882 28 A HA -0.414 3.906 4.320 0.000 0.000 0.220 28 A C 2.497 180.033 177.584 -0.079 0.000 1.253 28 A CA 3.197 55.208 52.037 -0.043 0.000 0.664 28 A CB -1.099 17.891 19.000 -0.017 0.000 0.838 28 A HN 0.683 nan 8.150 nan 0.000 0.460 29 M N -0.511 119.040 119.600 -0.081 0.000 2.144 29 M HA -0.179 4.301 4.480 0.000 0.000 0.260 29 M C 2.144 178.375 176.300 -0.116 0.000 1.067 29 M CA 2.115 57.367 55.300 -0.081 0.000 1.095 29 M CB -0.286 32.279 32.600 -0.059 0.000 1.365 29 M HN 0.472 nan 8.290 nan 0.000 0.406 30 A N 0.452 123.123 122.820 -0.248 0.000 1.851 30 A HA -0.245 4.075 4.320 0.000 0.000 0.216 30 A C 1.867 179.454 177.584 0.005 0.000 1.195 30 A CA 2.326 54.214 52.037 -0.249 0.000 0.622 30 A CB -1.256 17.211 19.000 -0.889 0.000 0.831 30 A HN 0.703 nan 8.150 nan 0.000 0.444 31 N N -0.162 118.485 118.700 -0.089 0.000 2.039 31 N HA -0.130 4.610 4.740 0.000 0.000 0.193 31 N C 1.852 177.269 175.510 -0.155 0.000 1.044 31 N CA 1.988 54.871 53.050 -0.279 0.000 0.847 31 N CB -0.310 38.003 38.487 -0.290 0.000 1.030 31 N HN 0.332 nan 8.380 nan 0.000 0.422 32 S N 0.239 115.880 115.700 -0.100 0.000 2.393 32 S HA -0.227 4.243 4.470 0.000 0.000 0.234 32 S C 1.691 176.265 174.600 -0.043 0.000 1.064 32 S CA 1.505 59.667 58.200 -0.063 0.000 1.088 32 S CB -0.722 62.451 63.200 -0.045 0.000 0.939 32 S HN 0.408 nan 8.310 nan 0.000 0.448 33 L N 2.234 123.441 121.223 -0.027 0.000 1.961 33 L HA -0.048 4.292 4.340 0.000 0.000 0.210 33 L C 2.323 179.200 176.870 0.012 0.000 1.072 33 L CA 2.185 57.031 54.840 0.010 0.000 0.749 33 L CB -1.225 40.862 42.059 0.046 0.000 0.889 33 L HN 0.288 nan 8.230 nan 0.000 0.432 34 R N -0.288 120.215 120.500 0.005 0.000 2.227 34 R HA -0.320 4.021 4.340 0.000 0.000 0.246 34 R C 2.279 178.559 176.300 -0.033 0.000 1.119 34 R CA 2.928 59.015 56.100 -0.022 0.000 0.930 34 R CB -0.466 29.713 30.300 -0.202 0.000 0.912 34 R HN 0.476 nan 8.270 nan 0.000 0.435 35 R N -0.068 120.391 120.500 -0.069 0.000 2.103 35 R HA -0.135 4.205 4.340 0.000 0.000 0.234 35 R C 2.458 178.753 176.300 -0.008 0.000 1.132 35 R CA 2.021 58.094 56.100 -0.044 0.000 0.925 35 R CB -0.975 29.292 30.300 -0.055 0.000 0.842 35 R HN 0.166 nan 8.270 nan 0.000 0.430 36 V N 1.915 121.826 119.914 -0.005 0.000 2.313 36 V HA -0.350 3.770 4.120 0.000 0.000 0.253 36 V C 2.519 178.628 176.094 0.026 0.000 1.070 36 V CA 2.174 64.480 62.300 0.011 0.000 1.057 36 V CB -0.607 31.222 31.823 0.009 0.000 0.653 36 V HN 0.350 nan 8.190 nan 0.000 0.450 37 M N -0.903 118.717 119.600 0.033 0.000 2.067 37 M HA -0.164 4.316 4.480 0.000 0.000 0.260 37 M C 2.222 178.552 176.300 0.050 0.000 1.069 37 M CA 2.162 57.491 55.300 0.049 0.000 1.117 37 M CB -0.572 32.068 32.600 0.067 0.000 1.334 37 M HN 0.273 nan 8.290 nan 0.000 0.407 38 I N 0.083 120.677 120.570 0.040 0.000 2.091 38 I HA -0.288 3.882 4.170 0.000 0.000 0.239 38 I C 2.282 178.433 176.117 0.058 0.000 1.061 38 I CA 1.796 63.122 61.300 0.043 0.000 1.317 38 I CB -0.540 37.475 38.000 0.025 0.000 1.031 38 I HN 0.315 nan 8.210 nan 0.000 0.401 39 A N -0.848 122.003 122.820 0.052 0.000 2.419 39 A HA 0.159 4.479 4.320 0.000 0.000 0.233 39 A C 1.499 179.125 177.584 0.070 0.000 1.217 39 A CA -0.104 51.975 52.037 0.070 0.000 0.944 39 A CB 0.060 19.096 19.000 0.060 0.000 1.025 39 A HN 0.393 nan 8.150 nan 0.000 0.524 40 E N -0.396 119.836 120.200 0.053 0.000 2.583 40 E HA 0.286 4.636 4.350 0.000 0.000 0.213 40 E C -0.677 175.953 176.600 0.049 0.000 0.989 40 E CA -0.153 56.275 56.400 0.047 0.000 0.991 40 E CB 0.645 30.362 29.700 0.029 0.000 1.040 40 E HN 0.497 nan 8.360 nan 0.000 0.481 41 I N 3.565 124.168 120.570 0.055 0.000 2.301 41 I HA 0.157 4.327 4.170 0.000 0.000 0.292 41 I C -2.302 173.842 176.117 0.046 0.000 1.046 41 I CA -2.307 59.022 61.300 0.047 0.000 1.282 41 I CB 0.693 38.722 38.000 0.048 0.000 1.409 41 I HN -0.283 nan 8.210 nan 0.000 0.484 42 P HA 0.036 nan 4.420 nan 0.000 0.263 42 P C -0.526 176.756 177.300 -0.029 0.000 1.175 42 P CA 0.488 63.564 63.100 -0.040 0.000 0.761 42 P CB 0.607 32.261 31.700 -0.076 0.000 0.794 43 T N 1.728 116.260 114.554 -0.037 0.000 2.647 43 T HA 0.607 4.957 4.350 0.000 0.000 0.295 43 T C -1.109 173.634 174.700 0.072 0.000 1.126 43 T CA -0.562 61.572 62.100 0.056 0.000 1.040 43 T CB 0.722 69.694 68.868 0.173 0.000 1.472 43 T HN 0.251 nan 8.240 nan 0.000 0.500 44 L N 0.360 121.679 121.223 0.159 0.000 2.370 44 L HA 0.921 5.261 4.340 0.000 0.000 0.266 44 L C -1.489 175.533 176.870 0.252 0.000 1.002 44 L CA -0.432 54.518 54.840 0.184 0.000 0.818 44 L CB 1.586 43.688 42.059 0.072 0.000 1.325 44 L HN 0.963 nan 8.230 nan 0.000 0.418 45 A N 3.895 126.892 122.820 0.294 0.000 2.597 45 A HA 0.511 4.831 4.320 0.000 0.000 0.292 45 A C -1.294 176.327 177.584 0.062 0.000 1.057 45 A CA -0.651 51.431 52.037 0.077 0.000 0.674 45 A CB 0.753 19.609 19.000 -0.239 0.000 1.278 45 A HN 0.628 nan 8.150 nan 0.000 0.416 46 I N 1.258 121.799 120.570 -0.049 0.000 2.587 46 I HA 0.088 4.258 4.170 0.000 0.000 0.284 46 I C 0.333 176.415 176.117 -0.057 0.000 1.134 46 I CA 0.821 62.098 61.300 -0.038 0.000 1.410 46 I CB 0.672 38.633 38.000 -0.064 0.000 1.392 46 I HN 0.799 nan 8.210 nan 0.000 0.545 47 D N 3.610 124.025 120.400 0.025 0.000 2.563 47 D HA 0.160 4.800 4.640 0.000 0.000 0.237 47 D C -0.453 175.868 176.300 0.034 0.000 1.282 47 D CA 0.136 54.171 54.000 0.059 0.000 0.816 47 D CB 0.613 41.573 40.800 0.266 0.000 1.066 47 D HN 0.350 nan 8.370 nan 0.000 0.501 48 S N -0.103 115.596 115.700 -0.003 0.000 2.550 48 S HA 0.334 4.804 4.470 0.000 0.000 0.274 48 S C -1.557 173.030 174.600 -0.021 0.000 1.110 48 S CA -0.600 57.591 58.200 -0.015 0.000 1.013 48 S CB 0.700 63.874 63.200 -0.044 0.000 1.152 48 S HN -0.065 nan 8.310 nan 0.000 0.450 49 V N 4.239 124.147 119.914 -0.010 0.000 2.513 49 V HA 0.550 4.670 4.120 0.000 0.000 0.299 49 V C 0.304 176.395 176.094 -0.004 0.000 1.035 49 V CA -0.540 61.755 62.300 -0.008 0.000 0.889 49 V CB 1.841 33.662 31.823 -0.003 0.000 0.988 49 V HN 0.884 nan 8.190 nan 0.000 0.440 50 E N 2.449 122.646 120.200 -0.004 0.000 3.269 50 E HA 0.276 4.626 4.350 0.000 0.000 0.221 50 E C -0.614 175.985 176.600 -0.002 0.000 1.113 50 E CA -0.338 56.061 56.400 -0.001 0.000 1.385 50 E CB 1.190 30.892 29.700 0.003 0.000 1.345 50 E HN 0.616 nan 8.360 nan 0.000 0.435 51 V N 2.311 122.223 119.914 -0.004 0.000 2.798 51 V HA -0.219 3.901 4.120 0.000 0.000 0.295 51 V C 1.499 177.586 176.094 -0.011 0.000 1.066 51 V CA 1.251 63.546 62.300 -0.008 0.000 1.244 51 V CB 0.041 31.861 31.823 -0.005 0.000 0.829 51 V HN 0.617 nan 8.190 nan 0.000 0.464 52 E N 3.364 123.553 120.200 -0.017 0.000 2.079 52 E HA 0.016 4.366 4.350 0.000 0.000 0.191 52 E C 0.318 176.900 176.600 -0.030 0.000 0.961 52 E CA 1.040 57.428 56.400 -0.020 0.000 0.823 52 E CB 0.561 30.249 29.700 -0.021 0.000 0.789 52 E HN 0.773 nan 8.360 nan 0.000 0.459 53 T N 0.418 114.947 114.554 -0.043 0.000 2.993 53 T HA 0.396 4.746 4.350 0.000 0.000 0.312 53 T C -1.348 173.313 174.700 -0.065 0.000 1.115 53 T CA -0.876 61.190 62.100 -0.058 0.000 1.027 53 T CB 1.527 70.345 68.868 -0.082 0.000 1.116 53 T HN 0.158 nan 8.240 nan 0.000 0.464 54 N N 0.348 119.014 118.700 -0.057 0.000 2.369 54 N HA 0.501 5.241 4.740 0.000 0.000 0.287 54 N C -0.313 175.167 175.510 -0.049 0.000 1.067 54 N CA -0.649 52.369 53.050 -0.054 0.000 0.888 54 N CB 1.757 40.224 38.487 -0.033 0.000 1.616 54 N HN 0.442 nan 8.380 nan 0.000 0.482 55 T N 0.113 114.634 114.554 -0.054 0.000 3.087 55 T HA 0.167 4.517 4.350 0.000 0.000 0.283 55 T C 0.231 174.914 174.700 -0.029 0.000 0.956 55 T CA -0.044 62.032 62.100 -0.040 0.000 0.894 55 T CB -0.121 68.718 68.868 -0.048 0.000 1.160 55 T HN 0.586 nan 8.240 nan 0.000 0.532 56 T N 1.821 116.353 114.554 -0.036 0.000 2.589 56 T HA 0.132 4.482 4.350 0.000 0.000 0.342 56 T C 1.751 176.438 174.700 -0.021 0.000 1.044 56 T CA -0.223 61.855 62.100 -0.036 0.000 1.020 56 T CB 0.463 69.297 68.868 -0.057 0.000 1.070 56 T HN -0.015 nan 8.240 nan 0.000 0.524 57 V N -0.716 119.182 119.914 -0.027 0.000 3.471 57 V HA 0.159 4.279 4.120 0.000 0.000 0.258 57 V C 0.723 176.827 176.094 0.016 0.000 1.192 57 V CA 0.300 62.597 62.300 -0.004 0.000 1.116 57 V CB -0.551 31.267 31.823 -0.008 0.000 0.792 57 V HN 0.525 nan 8.190 nan 0.000 0.459 58 L N 1.696 122.899 121.223 -0.033 0.000 2.305 58 L HA 0.582 4.922 4.340 0.000 0.000 0.281 58 L C 0.568 177.484 176.870 0.076 0.000 1.085 58 L CA 0.295 55.116 54.840 -0.032 0.000 0.813 58 L CB 0.799 42.674 42.059 -0.307 0.000 1.157 58 L HN 0.253 nan 8.230 nan 0.000 0.436 59 A N 3.047 126.001 122.820 0.225 0.000 2.351 59 A HA 0.196 4.516 4.320 0.000 0.000 0.257 59 A C 1.137 178.808 177.584 0.144 0.000 1.087 59 A CA -0.459 51.669 52.037 0.151 0.000 0.798 59 A CB 0.268 19.348 19.000 0.134 0.000 1.033 59 A HN 0.873 nan 8.150 nan 0.000 0.488 60 D N 1.358 121.805 120.400 0.077 0.000 2.495 60 D HA -0.283 4.357 4.640 0.000 0.000 0.201 60 D C 1.653 178.009 176.300 0.092 0.000 1.041 60 D CA 2.131 56.167 54.000 0.059 0.000 0.890 60 D CB -0.304 40.516 40.800 0.035 0.000 1.089 60 D HN 0.880 nan 8.370 nan 0.000 0.471 61 E N 0.993 121.243 120.200 0.085 0.000 2.333 61 E HA -0.211 4.139 4.350 0.000 0.000 0.200 61 E C 2.110 178.817 176.600 0.178 0.000 1.010 61 E CA 0.728 57.181 56.400 0.090 0.000 0.841 61 E CB -0.939 28.783 29.700 0.037 0.000 0.757 61 E HN 0.553 nan 8.360 nan 0.000 0.508 62 F N 1.195 121.159 119.950 0.023 0.000 2.053 62 F HA -0.089 4.438 4.527 0.000 0.000 0.292 62 F C 2.472 178.303 175.800 0.051 0.000 1.125 62 F CA 0.823 58.849 58.000 0.044 0.000 1.193 62 F CB -0.011 39.001 39.000 0.020 0.000 0.996 62 F HN -0.129 nan 8.300 nan 0.000 0.470 63 I N 0.804 121.485 120.570 0.185 0.000 2.194 63 I HA -0.378 3.793 4.170 0.000 0.000 0.246 63 I C 2.739 178.888 176.117 0.053 0.000 1.093 63 I CA 1.189 62.491 61.300 0.004 0.000 1.355 63 I CB -0.916 37.062 38.000 -0.038 0.000 1.046 63 I HN 0.256 nan 8.210 nan 0.000 0.413 64 A N -0.002 122.874 122.820 0.093 0.000 1.917 64 A HA -0.325 3.995 4.320 0.000 0.000 0.219 64 A C 2.317 179.964 177.584 0.105 0.000 1.182 64 A CA 2.184 54.265 52.037 0.073 0.000 0.633 64 A CB -1.251 17.794 19.000 0.074 0.000 0.819 64 A HN 0.615 nan 8.150 nan 0.000 0.448 65 H N -0.397 118.710 119.070 0.062 0.000 2.357 65 H HA -0.091 4.465 4.556 0.000 0.000 0.301 65 H C 2.372 177.704 175.328 0.006 0.000 1.082 65 H CA 1.383 57.457 56.048 0.044 0.000 1.342 65 H CB 0.005 29.831 29.762 0.107 0.000 1.389 65 H HN 0.496 nan 8.280 nan 0.000 0.511 66 R N 0.532 120.973 120.500 -0.100 0.000 2.070 66 R HA -0.124 4.216 4.340 0.000 0.000 0.232 66 R C 2.722 178.910 176.300 -0.187 0.000 1.138 66 R CA 1.360 57.324 56.100 -0.226 0.000 0.936 66 R CB -0.653 29.562 30.300 -0.142 0.000 0.839 66 R HN 0.319 nan 8.270 nan 0.000 0.429 67 L N 0.704 121.859 121.223 -0.112 0.000 2.151 67 L HA -0.221 4.119 4.340 0.000 0.000 0.215 67 L C 2.578 179.368 176.870 -0.133 0.000 1.084 67 L CA 1.559 56.340 54.840 -0.098 0.000 0.764 67 L CB -1.077 40.944 42.059 -0.062 0.000 0.891 67 L HN 0.454 nan 8.230 nan 0.000 0.435 68 G N 0.056 108.752 108.800 -0.172 0.000 2.404 68 G HA2 -0.187 3.773 3.960 0.000 0.000 0.215 68 G HA3 -0.187 3.773 3.960 0.000 0.000 0.215 68 G C 1.474 176.189 174.900 -0.307 0.000 1.174 68 G CA 0.462 45.407 45.100 -0.259 0.000 0.780 68 G HN 0.169 nan 8.290 nan 0.000 0.537 69 L N 1.037 122.078 121.223 -0.304 0.000 2.083 69 L HA 0.133 4.473 4.340 0.000 0.000 0.209 69 L C 1.499 178.267 176.870 -0.169 0.000 1.083 69 L CA 0.371 55.057 54.840 -0.256 0.000 0.752 69 L CB -0.518 41.384 42.059 -0.262 0.000 0.899 69 L HN 0.135 nan 8.230 nan 0.000 0.433 70 I N 3.396 123.880 120.570 -0.143 0.000 3.138 70 I HA -0.078 4.092 4.170 0.000 0.000 0.286 70 I C -1.614 174.462 176.117 -0.068 0.000 1.194 70 I CA -0.967 60.281 61.300 -0.087 0.000 1.392 70 I CB -0.511 37.446 38.000 -0.072 0.000 1.476 70 I HN 0.070 nan 8.210 nan 0.000 0.579 71 P HA 0.056 nan 4.420 nan 0.000 0.265 71 P C -0.813 176.488 177.300 0.002 0.000 1.187 71 P CA 0.261 63.348 63.100 -0.021 0.000 0.766 71 P CB 0.895 32.592 31.700 -0.006 0.000 0.820 72 L N 1.415 122.649 121.223 0.018 0.000 2.354 72 L HA 0.389 4.729 4.340 0.000 0.000 0.264 72 L C 0.490 177.391 176.870 0.053 0.000 1.008 72 L CA -1.210 53.651 54.840 0.035 0.000 0.819 72 L CB 1.641 43.714 42.059 0.024 0.000 1.339 72 L HN 0.267 nan 8.230 nan 0.000 0.420 73 Q N 1.281 121.126 119.800 0.075 0.000 2.349 73 Q HA 0.246 4.586 4.340 0.000 0.000 0.287 73 Q C -0.399 175.635 176.000 0.058 0.000 1.044 73 Q CA 0.483 56.335 55.803 0.082 0.000 0.918 73 Q CB 0.772 29.594 28.738 0.141 0.000 1.242 73 Q HN 0.592 nan 8.270 nan 0.000 0.405 74 S N 2.948 118.677 115.700 0.048 0.000 2.607 74 S HA 0.175 4.645 4.470 0.000 0.000 0.196 74 S C 0.304 174.917 174.600 0.022 0.000 0.911 74 S CA -0.462 57.757 58.200 0.031 0.000 1.133 74 S CB -0.465 62.757 63.200 0.036 0.000 1.612 74 S HN 0.773 nan 8.310 nan 0.000 0.437 75 M N 1.418 121.034 119.600 0.026 0.000 2.248 75 M HA 0.139 4.620 4.480 0.000 0.000 0.265 75 M C 0.211 176.517 176.300 0.010 0.000 1.079 75 M CA 1.457 56.768 55.300 0.019 0.000 1.150 75 M CB 0.161 32.775 32.600 0.023 0.000 1.366 75 M HN 0.228 nan 8.290 nan 0.000 0.433 76 D N 1.041 121.447 120.400 0.010 0.000 2.352 76 D HA 0.011 4.651 4.640 0.000 0.000 0.236 76 D C 1.635 177.927 176.300 -0.015 0.000 1.148 76 D CA 0.107 54.108 54.000 0.002 0.000 0.844 76 D CB 0.130 40.935 40.800 0.009 0.000 0.933 76 D HN 0.328 nan 8.370 nan 0.000 0.507 77 I N 1.497 122.054 120.570 -0.023 0.000 2.145 77 I HA -0.279 3.891 4.170 0.000 0.000 0.244 77 I C 1.773 177.846 176.117 -0.074 0.000 1.075 77 I CA 1.413 62.678 61.300 -0.058 0.000 1.332 77 I CB -0.598 37.362 38.000 -0.066 0.000 1.033 77 I HN 0.124 nan 8.210 nan 0.000 0.410 78 E N 0.404 120.574 120.200 -0.049 0.000 2.504 78 E HA -0.222 4.128 4.350 0.000 0.000 0.206 78 E C 0.754 177.337 176.600 -0.028 0.000 1.109 78 E CA 0.349 56.726 56.400 -0.038 0.000 0.906 78 E CB -0.293 29.397 29.700 -0.016 0.000 0.843 78 E HN 0.684 nan 8.360 nan 0.000 0.584 79 Q N 0.122 119.903 119.800 -0.032 0.000 2.409 79 Q HA 0.281 4.621 4.340 0.000 0.000 0.345 79 Q C -0.650 175.337 176.000 -0.022 0.000 0.847 79 Q CA -0.291 55.502 55.803 -0.017 0.000 1.092 79 Q CB 0.324 29.058 28.738 -0.006 0.000 1.377 79 Q HN 0.032 nan 8.270 nan 0.000 0.399 80 L N 0.770 121.965 121.223 -0.046 0.000 2.457 80 L HA 0.384 4.724 4.340 0.000 0.000 0.259 80 L C -0.679 176.151 176.870 -0.067 0.000 1.377 80 L CA -0.010 54.803 54.840 -0.046 0.000 0.887 80 L CB 1.200 43.224 42.059 -0.058 0.000 1.085 80 L HN 0.258 nan 8.230 nan 0.000 0.509 81 E N 1.815 122.009 120.200 -0.010 0.000 2.739 81 E HA -0.177 4.173 4.350 0.000 0.000 0.278 81 E C -0.899 175.719 176.600 0.030 0.000 0.978 81 E CA 1.022 57.444 56.400 0.037 0.000 0.978 81 E CB 0.262 30.014 29.700 0.086 0.000 0.982 81 E HN 0.395 nan 8.360 nan 0.000 0.469 82 Y N 1.770 122.051 120.300 -0.032 0.000 2.465 82 Y HA -0.084 4.466 4.550 0.000 0.000 0.331 82 Y C 1.730 177.606 175.900 -0.040 0.000 1.102 82 Y CA 0.324 58.389 58.100 -0.059 0.000 1.358 82 Y CB 0.690 39.097 38.460 -0.088 0.000 1.213 82 Y HN 0.521 nan 8.280 nan 0.000 0.525 83 S N 2.665 118.436 115.700 0.118 0.000 2.426 83 S HA -0.393 4.077 4.470 0.000 0.000 0.253 83 S C 1.876 176.508 174.600 0.052 0.000 1.104 83 S CA 2.279 60.529 58.200 0.084 0.000 1.158 83 S CB -0.445 62.798 63.200 0.071 0.000 1.043 83 S HN 0.833 nan 8.310 nan 0.000 0.443 84 R N 1.257 121.779 120.500 0.036 0.000 2.397 84 R HA -0.017 4.323 4.340 0.000 0.000 0.213 84 R C 0.430 176.686 176.300 -0.074 0.000 1.102 84 R CA 1.595 57.677 56.100 -0.030 0.000 1.040 84 R CB -0.303 29.959 30.300 -0.064 0.000 0.844 84 R HN 0.338 nan 8.270 nan 0.000 0.478 85 D N -0.546 119.830 120.400 -0.040 0.000 2.473 85 D HA 0.023 4.663 4.640 0.000 0.000 0.242 85 D C -0.186 176.049 176.300 -0.109 0.000 1.106 85 D CA -0.093 53.847 54.000 -0.098 0.000 0.854 85 D CB 0.209 41.001 40.800 -0.013 0.000 1.192 85 D HN 0.209 nan 8.370 nan 0.000 0.503 86 C N 2.363 121.669 119.300 0.011 0.000 2.555 86 C HA 0.151 4.611 4.460 0.000 0.000 0.385 86 C C 1.543 176.601 174.990 0.112 0.000 1.296 86 C CA -0.450 58.644 59.018 0.125 0.000 1.757 86 C CB -1.881 25.930 27.740 0.118 0.000 2.445 86 C HN 0.103 nan 8.230 nan 0.000 0.571 87 F N 4.019 123.980 119.950 0.018 0.000 2.608 87 F HA 0.000 4.528 4.527 0.000 0.000 0.293 87 F C 1.928 177.735 175.800 0.012 0.000 1.163 87 F CA 0.278 58.286 58.000 0.013 0.000 1.488 87 F CB -1.414 37.590 39.000 0.008 0.000 1.116 87 F HN 0.768 nan 8.300 nan 0.000 0.613 88 C N 0.172 119.570 119.300 0.163 0.000 2.435 88 C HA 0.330 4.790 4.460 0.000 0.000 0.375 88 C C 0.734 175.766 174.990 0.070 0.000 1.281 88 C CA -1.542 57.534 59.018 0.097 0.000 1.963 88 C CB 0.135 27.911 27.740 0.060 0.000 2.490 88 C HN 0.555 nan 8.230 nan 0.000 0.557 89 E N 3.093 123.327 120.200 0.057 0.000 2.734 89 E HA -0.069 4.281 4.350 0.000 0.000 0.235 89 E C 0.692 177.334 176.600 0.071 0.000 1.107 89 E CA 1.427 57.858 56.400 0.051 0.000 0.951 89 E CB -0.117 29.608 29.700 0.040 0.000 0.955 89 E HN 0.968 nan 8.360 nan 0.000 0.515 90 D N 2.907 123.360 120.400 0.089 0.000 3.732 90 D HA -0.297 4.343 4.640 0.000 0.000 0.208 90 D C -0.466 175.986 176.300 0.253 0.000 1.153 90 D CA 2.670 56.761 54.000 0.151 0.000 2.311 90 D CB -1.029 39.886 40.800 0.191 0.000 1.212 90 D HN 1.002 nan 8.370 nan 0.000 0.459 91 H N -2.104 116.985 119.070 0.031 0.000 2.919 91 H HA 0.534 5.090 4.556 0.000 0.000 0.270 91 H C -0.807 174.539 175.328 0.031 0.000 1.412 91 H CA -0.668 55.400 56.048 0.032 0.000 1.261 91 H CB 0.604 30.384 29.762 0.031 0.000 1.850 91 H HN 0.697 nan 8.280 nan 0.000 0.478 92 C N 0.121 119.384 119.300 -0.063 0.000 3.320 92 C HA 0.368 4.828 4.460 0.000 0.000 0.335 92 C C 0.718 175.704 174.990 -0.006 0.000 1.430 92 C CA -0.247 58.697 59.018 -0.123 0.000 1.271 92 C CB 1.310 29.012 27.740 -0.063 0.000 1.609 92 C HN 1.002 nan 8.230 nan 0.000 0.457 93 D N 0.019 120.408 120.400 -0.018 0.000 2.357 93 D HA -0.169 4.471 4.640 0.000 0.000 0.216 93 D C 1.357 177.667 176.300 0.017 0.000 0.973 93 D CA 1.230 55.236 54.000 0.009 0.000 0.912 93 D CB -0.045 40.753 40.800 -0.003 0.000 0.900 93 D HN 0.651 nan 8.370 nan 0.000 0.501 94 K N 0.355 120.768 120.400 0.020 0.000 2.487 94 K HA -0.014 4.306 4.320 0.000 0.000 0.192 94 K C 1.251 177.875 176.600 0.039 0.000 1.027 94 K CA 0.426 56.730 56.287 0.029 0.000 1.054 94 K CB 0.175 32.696 32.500 0.035 0.000 0.824 94 K HN 0.336 nan 8.250 nan 0.000 0.510 95 C N -2.683 116.646 119.300 0.048 0.000 4.150 95 C HA 0.346 4.806 4.460 0.000 0.000 0.330 95 C C -0.062 174.961 174.990 0.055 0.000 1.905 95 C CA -0.323 58.724 59.018 0.048 0.000 1.724 95 C CB -0.453 27.331 27.740 0.073 0.000 3.096 95 C HN 0.149 nan 8.230 nan 0.000 0.601 96 S N -0.193 115.554 115.700 0.078 0.000 2.625 96 S HA 0.836 5.306 4.470 0.000 0.000 0.271 96 S C -1.425 173.219 174.600 0.073 0.000 1.161 96 S CA -0.440 57.815 58.200 0.092 0.000 0.820 96 S CB 1.613 64.926 63.200 0.187 0.000 1.137 96 S HN 0.576 nan 8.310 nan 0.000 0.470 97 V N 1.196 121.142 119.914 0.054 0.000 2.604 97 V HA 0.671 4.791 4.120 0.000 0.000 0.305 97 V C -0.739 175.376 176.094 0.034 0.000 1.043 97 V CA -0.630 61.684 62.300 0.023 0.000 0.888 97 V CB 1.788 33.602 31.823 -0.015 0.000 0.995 97 V HN 0.856 nan 8.190 nan 0.000 0.429 98 V N 5.430 125.363 119.914 0.031 0.000 2.513 98 V HA 0.566 4.686 4.120 0.000 0.000 0.299 98 V C -0.317 175.781 176.094 0.007 0.000 1.035 98 V CA -0.550 61.772 62.300 0.036 0.000 0.889 98 V CB 1.771 33.635 31.823 0.067 0.000 0.988 98 V HN 0.553 nan 8.190 nan 0.000 0.440 99 L N 2.959 124.184 121.223 0.003 0.000 2.323 99 L HA 0.734 5.074 4.340 0.000 0.000 0.265 99 L C 0.002 176.874 176.870 0.003 0.000 1.012 99 L CA -0.315 54.522 54.840 -0.004 0.000 0.820 99 L CB 2.638 44.691 42.059 -0.011 0.000 1.334 99 L HN 0.641 nan 8.230 nan 0.000 0.427 100 T N 1.512 116.069 114.554 0.004 0.000 2.910 100 T HA 0.799 5.150 4.350 0.000 0.000 0.287 100 T C -1.339 173.364 174.700 0.005 0.000 1.050 100 T CA -0.566 61.538 62.100 0.006 0.000 1.011 100 T CB 2.498 71.373 68.868 0.011 0.000 1.195 100 T HN 0.339 nan 8.240 nan 0.000 0.540 101 L N 1.498 122.723 121.223 0.003 0.000 2.705 101 L HA 0.415 4.755 4.340 0.000 0.000 0.260 101 L C -1.913 174.957 176.870 -0.001 0.000 0.921 101 L CA -0.164 54.678 54.840 0.003 0.000 0.948 101 L CB 1.879 43.934 42.059 -0.006 0.000 1.427 101 L HN 0.702 nan 8.230 nan 0.000 0.432 102 Q N 3.640 123.446 119.800 0.010 0.000 2.315 102 Q HA 0.936 5.276 4.340 0.000 0.000 0.273 102 Q C -1.417 174.599 176.000 0.026 0.000 1.053 102 Q CA -0.886 54.922 55.803 0.007 0.000 0.817 102 Q CB 2.729 31.477 28.738 0.018 0.000 1.326 102 Q HN 0.826 nan 8.270 nan 0.000 0.423 103 A N 2.495 125.324 122.820 0.015 0.000 2.488 103 A HA 0.820 5.140 4.320 0.000 0.000 0.298 103 A C -2.004 175.631 177.584 0.085 0.000 1.044 103 A CA -0.449 51.620 52.037 0.054 0.000 0.693 103 A CB 1.265 20.278 19.000 0.022 0.000 1.272 103 A HN 0.717 nan 8.150 nan 0.000 0.402 104 F N 1.305 121.255 119.950 0.001 0.000 2.578 104 F HA 0.591 5.118 4.527 0.000 0.000 0.311 104 F C 0.800 176.600 175.800 0.000 0.000 1.094 104 F CA -0.858 57.142 58.000 -0.000 0.000 0.923 104 F CB 2.059 41.060 39.000 0.002 0.000 1.230 104 F HN 0.782 nan 8.300 nan 0.000 0.450 105 G N 3.411 112.576 108.800 0.608 0.000 2.741 105 G HA2 0.149 4.109 3.960 0.000 0.000 0.301 105 G HA3 0.149 4.109 3.960 0.000 0.000 0.301 105 G C 0.090 175.004 174.900 0.024 0.000 0.834 105 G CA -0.050 45.188 45.100 0.230 0.000 1.683 105 G HN 0.819 nan 8.290 nan 0.000 0.506 106 E N 1.682 121.854 120.200 -0.046 0.000 2.045 106 E HA -0.010 4.341 4.350 0.000 0.000 0.190 106 E C 2.030 178.587 176.600 -0.071 0.000 0.968 106 E CA 0.510 56.822 56.400 -0.145 0.000 0.813 106 E CB 0.106 29.732 29.700 -0.122 0.000 0.780 106 E HN 0.489 nan 8.360 nan 0.000 0.455 107 S N 0.806 116.491 115.700 -0.026 0.000 2.546 107 S HA -0.030 4.440 4.470 0.000 0.000 0.290 107 S C 0.582 175.178 174.600 -0.007 0.000 1.290 107 S CA -0.129 58.064 58.200 -0.012 0.000 1.069 107 S CB 0.974 64.178 63.200 0.007 0.000 0.846 107 S HN 0.243 nan 8.310 nan 0.000 0.495 108 E N 1.758 121.952 120.200 -0.010 0.000 2.321 108 E HA 0.046 4.397 4.350 0.000 0.000 0.189 108 E C -0.127 176.475 176.600 0.003 0.000 1.125 108 E CA -0.008 56.389 56.400 -0.004 0.000 1.005 108 E CB -0.221 29.475 29.700 -0.008 0.000 1.140 108 E HN 0.801 nan 8.360 nan 0.000 0.457 109 S N -0.727 114.977 115.700 0.007 0.000 2.512 109 S HA 0.112 4.582 4.470 0.000 0.000 0.161 109 S C -0.452 174.157 174.600 0.015 0.000 1.383 109 S CA -0.685 57.521 58.200 0.010 0.000 1.248 109 S CB 0.544 63.749 63.200 0.009 0.000 1.488 109 S HN 0.009 nan 8.310 nan 0.000 0.382 110 T N 1.754 116.316 114.554 0.015 0.000 0.673 110 T HA -0.140 4.210 4.350 0.000 0.000 0.759 110 T C -0.125 174.588 174.700 0.021 0.000 0.990 110 T CA 1.065 63.172 62.100 0.013 0.000 4.006 110 T CB -1.072 67.800 68.868 0.006 0.000 2.263 110 T HN 0.769 nan 8.240 nan 0.000 0.391 111 T N 6.074 120.642 114.554 0.023 0.000 2.771 111 T HA 0.397 4.747 4.350 0.000 0.000 0.281 111 T C 0.618 175.323 174.700 0.009 0.000 0.982 111 T CA -0.811 61.312 62.100 0.038 0.000 0.978 111 T CB 0.831 69.732 68.868 0.055 0.000 0.930 111 T HN 0.572 nan 8.240 nan 0.000 0.447 112 N N 1.273 119.988 118.700 0.025 0.000 2.508 112 N HA 0.501 5.241 4.740 0.000 0.000 0.285 112 N C -0.952 174.483 175.510 -0.124 0.000 1.144 112 N CA -0.739 52.234 53.050 -0.129 0.000 0.978 112 N CB 1.368 39.708 38.487 -0.246 0.000 1.180 112 N HN 0.242 nan 8.380 nan 0.000 0.484 113 V N 2.827 122.569 119.914 -0.287 0.000 2.326 113 V HA 0.300 4.420 4.120 0.000 0.000 0.281 113 V C -1.029 174.904 176.094 -0.268 0.000 1.015 113 V CA -0.642 61.568 62.300 -0.149 0.000 0.823 113 V CB -0.303 31.454 31.823 -0.110 0.000 1.009 113 V HN 0.545 nan 8.190 nan 0.000 0.436 114 Y N 1.776 122.066 120.300 -0.018 0.000 2.496 114 Y HA 0.306 4.856 4.550 0.000 0.000 0.331 114 Y C 1.810 177.699 175.900 -0.017 0.000 1.140 114 Y CA -0.293 57.795 58.100 -0.020 0.000 1.166 114 Y CB 1.739 40.191 38.460 -0.013 0.000 1.249 114 Y HN 0.646 nan 8.280 nan 0.000 0.479 115 S N 0.463 116.246 115.700 0.139 0.000 2.462 115 S HA -0.274 4.196 4.470 0.000 0.000 0.243 115 S C 1.595 176.244 174.600 0.082 0.000 1.003 115 S CA 1.626 59.869 58.200 0.072 0.000 0.970 115 S CB -0.515 62.715 63.200 0.050 0.000 0.762 115 S HN 0.829 nan 8.310 nan 0.000 0.510 116 K N 1.417 121.884 120.400 0.112 0.000 2.097 116 K HA -0.092 4.228 4.320 0.000 0.000 0.205 116 K C 0.990 177.633 176.600 0.072 0.000 1.050 116 K CA 1.509 57.840 56.287 0.074 0.000 0.938 116 K CB -0.565 31.957 32.500 0.037 0.000 0.718 116 K HN 0.219 nan 8.250 nan 0.000 0.442 117 D N 1.453 121.908 120.400 0.091 0.000 2.411 117 D HA -0.040 4.600 4.640 0.000 0.000 0.226 117 D C 0.409 176.738 176.300 0.049 0.000 0.988 117 D CA 0.645 54.687 54.000 0.071 0.000 0.938 117 D CB -0.122 40.727 40.800 0.081 0.000 0.883 117 D HN 0.298 nan 8.370 nan 0.000 0.525 118 L N 0.664 121.914 121.223 0.046 0.000 2.371 118 L HA 0.222 4.563 4.340 0.000 0.000 0.272 118 L C 0.076 176.967 176.870 0.035 0.000 1.124 118 L CA -0.464 54.394 54.840 0.031 0.000 0.816 118 L CB 1.547 43.621 42.059 0.024 0.000 1.129 118 L HN -0.295 nan 8.230 nan 0.000 0.448 119 V N 3.893 123.821 119.914 0.022 0.000 2.483 119 V HA 0.376 4.496 4.120 0.000 0.000 0.297 119 V C 0.152 176.247 176.094 0.002 0.000 1.027 119 V CA -0.549 61.764 62.300 0.022 0.000 0.855 119 V CB 1.841 33.678 31.823 0.023 0.000 0.995 119 V HN 0.499 nan 8.190 nan 0.000 0.424 120 I N 4.275 124.837 120.570 -0.014 0.000 2.471 120 I HA 0.142 4.312 4.170 0.000 0.000 0.286 120 I C 0.741 176.849 176.117 -0.014 0.000 1.079 120 I CA 0.205 61.478 61.300 -0.044 0.000 1.398 120 I CB 1.471 39.403 38.000 -0.114 0.000 1.403 120 I HN 0.455 nan 8.210 nan 0.000 0.530 121 V N 3.742 123.652 119.914 -0.007 0.000 3.556 121 V HA 0.024 4.144 4.120 0.000 0.000 0.287 121 V C 0.804 176.902 176.094 0.006 0.000 1.422 121 V CA 0.008 62.311 62.300 0.005 0.000 1.038 121 V CB 0.081 31.912 31.823 0.013 0.000 0.850 121 V HN 0.835 nan 8.190 nan 0.000 0.437 122 S N 0.459 116.160 115.700 0.002 0.000 2.693 122 S HA 0.433 4.903 4.470 0.000 0.000 0.276 122 S C -0.239 174.360 174.600 -0.003 0.000 1.192 122 S CA -0.474 57.729 58.200 0.006 0.000 0.994 122 S CB 1.299 64.509 63.200 0.018 0.000 1.012 122 S HN 0.347 nan 8.310 nan 0.000 0.550 123 N N -0.074 118.625 118.700 -0.001 0.000 2.430 123 N HA 0.216 4.956 4.740 0.000 0.000 0.265 123 N C 0.395 175.903 175.510 -0.003 0.000 1.100 123 N CA -0.348 52.702 53.050 -0.001 0.000 0.961 123 N CB 0.085 38.571 38.487 -0.001 0.000 1.075 123 N HN 0.661 nan 8.380 nan 0.000 0.478 124 L N 3.028 124.248 121.223 -0.004 0.000 2.478 124 L HA 0.068 4.408 4.340 0.000 0.000 0.223 124 L C 0.704 177.577 176.870 0.005 0.000 1.140 124 L CA 0.066 54.903 54.840 -0.005 0.000 0.842 124 L CB -0.242 41.816 42.059 -0.002 0.000 0.953 124 L HN 0.702 nan 8.230 nan 0.000 0.452 125 M N 0.099 119.703 119.600 0.007 0.000 2.682 125 M HA -0.174 4.306 4.480 0.000 0.000 0.196 125 M C 0.862 177.169 176.300 0.012 0.000 0.542 125 M CA 1.034 56.339 55.300 0.008 0.000 0.593 125 M CB -2.635 29.968 32.600 0.005 0.000 2.183 125 M HN 0.485 nan 8.290 nan 0.000 0.663 126 G N 2.246 111.057 108.800 0.018 0.000 2.331 126 G HA2 -0.169 3.791 3.960 0.000 0.000 0.254 126 G HA3 -0.169 3.791 3.960 0.000 0.000 0.254 126 G C 0.041 174.956 174.900 0.024 0.000 0.879 126 G CA 0.661 45.775 45.100 0.024 0.000 1.287 126 G HN 1.083 nan 8.290 nan 0.000 0.383 127 R N -0.110 120.410 120.500 0.034 0.000 2.764 127 R HA 0.314 4.654 4.340 0.000 0.000 0.250 127 R C -0.806 175.526 176.300 0.052 0.000 1.122 127 R CA -1.261 54.859 56.100 0.032 0.000 1.022 127 R CB 0.439 30.750 30.300 0.018 0.000 1.266 127 R HN 0.098 nan 8.270 nan 0.000 0.454 128 N N 2.572 121.307 118.700 0.058 0.000 2.417 128 N HA 0.240 4.980 4.740 0.000 0.000 0.272 128 N C -0.676 174.881 175.510 0.079 0.000 1.304 128 N CA 0.636 53.739 53.050 0.089 0.000 0.906 128 N CB 0.139 38.661 38.487 0.060 0.000 1.135 128 N HN 0.612 nan 8.380 nan 0.000 0.483 129 I N -0.255 120.379 120.570 0.107 0.000 2.809 129 I HA 0.189 4.359 4.170 0.000 0.000 0.301 129 I C 0.371 176.468 176.117 -0.034 0.000 1.660 129 I CA -0.623 60.700 61.300 0.039 0.000 0.950 129 I CB 1.265 39.268 38.000 0.004 0.000 1.388 129 I HN 0.524 nan 8.210 nan 0.000 0.569 130 G N 2.932 111.710 108.800 -0.037 0.000 2.416 130 G HA2 -0.234 3.726 3.960 0.000 0.000 0.301 130 G HA3 -0.234 3.726 3.960 0.000 0.000 0.301 130 G C -0.204 174.596 174.900 -0.168 0.000 0.985 130 G CA 0.422 45.469 45.100 -0.090 0.000 0.934 130 G HN 0.632 nan 8.290 nan 0.000 0.513 131 H N -0.211 118.867 119.070 0.014 0.000 2.511 131 H HA 0.308 4.864 4.556 0.000 0.000 0.328 131 H C -2.335 172.999 175.328 0.009 0.000 1.044 131 H CA -2.107 53.948 56.048 0.011 0.000 1.212 131 H CB 1.876 31.644 29.762 0.009 0.000 1.428 131 H HN 0.017 nan 8.280 nan 0.000 0.483 132 P HA -0.033 nan 4.420 nan 0.000 0.258 132 P C 0.284 177.629 177.300 0.075 0.000 1.187 132 P CA 0.467 63.614 63.100 0.077 0.000 0.767 132 P CB 0.169 31.910 31.700 0.067 0.000 0.770 133 I N 5.014 125.616 120.570 0.054 0.000 2.556 133 I HA 0.143 4.313 4.170 0.000 0.000 0.284 133 I C 0.756 176.889 176.117 0.027 0.000 1.114 133 I CA 0.225 61.549 61.300 0.040 0.000 1.418 133 I CB 0.234 38.254 38.000 0.034 0.000 1.394 133 I HN 0.181 nan 8.210 nan 0.000 0.552 134 I N 6.208 126.788 120.570 0.017 0.000 2.509 134 I HA 0.267 4.438 4.170 0.000 0.000 0.293 134 I C 0.080 176.199 176.117 0.004 0.000 1.020 134 I CA -0.295 61.011 61.300 0.010 0.000 1.088 134 I CB 1.995 39.996 38.000 0.001 0.000 1.267 134 I HN 0.661 nan 8.210 nan 0.000 0.430 135 Q N 1.589 121.392 119.800 0.005 0.000 1.988 135 Q HA 0.078 4.418 4.340 0.000 0.000 0.202 135 Q C -0.185 175.816 176.000 0.002 0.000 0.760 135 Q CA -0.338 55.467 55.803 0.004 0.000 0.940 135 Q CB 1.139 29.883 28.738 0.009 0.000 1.214 135 Q HN 0.636 nan 8.270 nan 0.000 0.432 136 D N 1.869 122.270 120.400 0.001 0.000 2.443 136 D HA -0.100 4.540 4.640 0.000 0.000 0.234 136 D C 0.750 177.042 176.300 -0.013 0.000 1.172 136 D CA 0.728 54.727 54.000 -0.002 0.000 0.878 136 D CB 1.105 41.902 40.800 -0.006 0.000 1.204 136 D HN 0.033 nan 8.370 nan 0.000 0.453 137 K N 2.351 122.744 120.400 -0.012 0.000 1.963 137 K HA -0.233 4.087 4.320 0.000 0.000 0.216 137 K C 1.676 178.258 176.600 -0.031 0.000 1.045 137 K CA 1.544 57.822 56.287 -0.016 0.000 0.954 137 K CB -0.100 32.392 32.500 -0.012 0.000 0.732 137 K HN 0.363 nan 8.250 nan 0.000 0.442 138 E N -0.745 119.428 120.200 -0.044 0.000 2.026 138 E HA -0.141 4.210 4.350 0.000 0.000 0.206 138 E C 0.887 177.443 176.600 -0.074 0.000 1.028 138 E CA 1.952 58.313 56.400 -0.066 0.000 0.845 138 E CB -0.219 29.421 29.700 -0.100 0.000 0.772 138 E HN 0.704 nan 8.360 nan 0.000 0.462 139 G N -0.684 108.061 108.800 -0.092 0.000 2.419 139 G HA2 -0.076 3.884 3.960 0.000 0.000 0.228 139 G HA3 -0.076 3.884 3.960 0.000 0.000 0.228 139 G C -0.129 174.701 174.900 -0.117 0.000 1.177 139 G CA 0.058 45.109 45.100 -0.081 0.000 0.876 139 G HN 0.206 nan 8.290 nan 0.000 0.493 140 N N 0.174 118.782 118.700 -0.153 0.000 2.218 140 N HA 0.197 4.937 4.740 0.000 0.000 0.224 140 N C 1.191 176.707 175.510 0.011 0.000 1.248 140 N CA 0.370 53.297 53.050 -0.206 0.000 0.875 140 N CB 0.619 38.650 38.487 -0.760 0.000 1.165 140 N HN 1.315 nan 8.380 nan 0.000 0.485 141 G N 2.271 111.093 108.800 0.037 0.000 3.397 141 G HA2 -0.126 3.834 3.960 0.000 0.000 0.314 141 G HA3 -0.126 3.834 3.960 0.000 0.000 0.314 141 G C 0.295 175.283 174.900 0.147 0.000 0.367 141 G CA 0.497 45.654 45.100 0.096 0.000 1.260 141 G HN 0.616 nan 8.290 nan 0.000 0.466 142 V N 1.860 121.837 119.914 0.106 0.000 4.438 142 V HA -0.206 3.914 4.120 0.000 0.000 0.425 142 V C 0.573 176.680 176.094 0.023 0.000 0.682 142 V CA 0.813 63.141 62.300 0.047 0.000 1.725 142 V CB -1.089 30.742 31.823 0.013 0.000 2.088 142 V HN 1.902 nan 8.190 nan 0.000 0.484 143 L N 6.049 127.243 121.223 -0.050 0.000 2.433 143 L HA 0.352 4.692 4.340 0.000 0.000 0.284 143 L C 1.119 177.854 176.870 -0.225 0.000 1.120 143 L CA 0.491 55.176 54.840 -0.258 0.000 0.879 143 L CB 0.168 42.063 42.059 -0.274 0.000 1.232 143 L HN 0.523 nan 8.230 nan 0.000 0.454 144 I N 3.582 124.021 120.570 -0.218 0.000 2.142 144 I HA -0.176 3.994 4.170 0.000 0.000 0.240 144 I C 1.069 177.054 176.117 -0.220 0.000 1.078 144 I CA 1.668 62.858 61.300 -0.184 0.000 1.343 144 I CB -0.055 37.862 38.000 -0.138 0.000 1.046 144 I HN 0.859 nan 8.210 nan 0.000 0.405 145 C N -0.971 118.188 119.300 -0.236 0.000 3.176 145 C HA 0.393 4.853 4.460 0.000 0.000 0.343 145 C C -1.740 173.132 174.990 -0.196 0.000 1.332 145 C CA -1.310 57.576 59.018 -0.221 0.000 1.200 145 C CB 1.017 28.629 27.740 -0.213 0.000 1.440 145 C HN 0.218 nan 8.230 nan 0.000 0.458 146 K N 1.599 121.906 120.400 -0.155 0.000 2.267 146 K HA 0.905 5.225 4.320 0.000 0.000 0.246 146 K C -1.091 175.467 176.600 -0.071 0.000 0.954 146 K CA -0.549 55.672 56.287 -0.111 0.000 0.824 146 K CB 1.901 34.343 32.500 -0.096 0.000 1.167 146 K HN 0.840 nan 8.250 nan 0.000 0.431 147 L N -1.604 119.596 121.223 -0.038 0.000 2.472 147 L HA 0.597 4.938 4.340 0.000 0.000 0.260 147 L C 0.047 176.925 176.870 0.013 0.000 0.963 147 L CA -1.279 53.553 54.840 -0.013 0.000 0.829 147 L CB 1.898 43.954 42.059 -0.006 0.000 1.348 147 L HN 0.523 nan 8.230 nan 0.000 0.408 148 R N 1.069 121.580 120.500 0.018 0.000 1.523 148 R HA 0.244 4.584 4.340 0.000 0.000 0.081 148 R C 1.131 177.461 176.300 0.051 0.000 0.519 148 R CA -0.046 56.070 56.100 0.027 0.000 2.012 148 R CB 0.155 30.466 30.300 0.020 0.000 0.617 148 R HN 0.771 nan 8.270 nan 0.000 0.747 149 K N -0.674 119.754 120.400 0.047 0.000 2.101 149 K HA -0.199 4.121 4.320 0.000 0.000 0.232 149 K C 1.170 177.840 176.600 0.116 0.000 0.906 149 K CA 1.949 58.272 56.287 0.059 0.000 1.044 149 K CB -0.809 31.721 32.500 0.049 0.000 0.641 149 K HN 0.655 nan 8.250 nan 0.000 0.636 150 G N 1.592 110.484 108.800 0.154 0.000 4.637 150 G HA2 0.117 4.078 3.960 0.000 0.000 0.308 150 G HA3 0.117 4.078 3.960 0.000 0.000 0.308 150 G C -0.678 174.344 174.900 0.203 0.000 1.377 150 G CA -0.285 45.010 45.100 0.325 0.000 1.176 150 G HN 0.233 nan 8.290 nan 0.000 0.601 151 Q N 0.712 120.591 119.800 0.132 0.000 2.274 151 Q HA 0.285 4.625 4.340 0.000 0.000 0.256 151 Q C -0.484 175.468 176.000 -0.080 0.000 0.927 151 Q CA -0.084 55.726 55.803 0.011 0.000 0.939 151 Q CB 2.256 31.002 28.738 0.014 0.000 1.201 151 Q HN 0.570 nan 8.270 nan 0.000 0.426 152 E N 2.407 122.478 120.200 -0.215 0.000 2.243 152 E HA 0.599 4.949 4.350 0.000 0.000 0.260 152 E C -1.593 174.900 176.600 -0.178 0.000 0.985 152 E CA -0.922 55.275 56.400 -0.338 0.000 0.858 152 E CB 1.172 30.559 29.700 -0.522 0.000 1.210 152 E HN 0.344 nan 8.360 nan 0.000 0.411 153 L N 2.294 123.424 121.223 -0.154 0.000 2.753 153 L HA 0.373 4.714 4.340 0.000 0.000 0.259 153 L C -1.905 174.919 176.870 -0.077 0.000 0.958 153 L CA -0.095 54.688 54.840 -0.094 0.000 0.955 153 L CB 1.252 43.269 42.059 -0.070 0.000 1.317 153 L HN 0.411 nan 8.230 nan 0.000 0.436 154 K N 5.814 126.173 120.400 -0.068 0.000 2.450 154 K HA 0.667 4.987 4.320 0.000 0.000 0.257 154 K C -0.848 175.733 176.600 -0.032 0.000 0.953 154 K CA -0.580 55.679 56.287 -0.047 0.000 0.844 154 K CB 1.925 34.394 32.500 -0.051 0.000 1.103 154 K HN 0.526 nan 8.250 nan 0.000 0.429 155 L N 0.500 121.710 121.223 -0.022 0.000 2.790 155 L HA 0.614 4.954 4.340 0.000 0.000 0.219 155 L C -0.219 176.647 176.870 -0.008 0.000 2.006 155 L CA -0.852 53.978 54.840 -0.016 0.000 2.500 155 L CB 1.390 43.439 42.059 -0.017 0.000 2.732 155 L HN 0.516 nan 8.230 nan 0.000 0.605 156 T N -0.018 114.533 114.554 -0.006 0.000 3.855 156 T HA 0.087 4.437 4.350 0.000 0.000 0.359 156 T C -1.065 173.633 174.700 -0.003 0.000 0.821 156 T CA -0.691 61.410 62.100 0.001 0.000 0.986 156 T CB -0.167 68.706 68.868 0.009 0.000 1.286 156 T HN 0.498 nan 8.240 nan 0.000 0.441 157 C N 2.510 121.807 119.300 -0.006 0.000 2.354 157 C HA 0.969 5.429 4.460 0.000 0.000 0.381 157 C C 0.160 175.141 174.990 -0.015 0.000 1.240 157 C CA -0.653 58.357 59.018 -0.013 0.000 2.089 157 C CB 1.311 29.041 27.740 -0.017 0.000 2.234 157 C HN 0.756 nan 8.230 nan 0.000 0.544 158 V N 1.337 121.234 119.914 -0.028 0.000 2.532 158 V HA 0.613 4.733 4.120 0.000 0.000 0.294 158 V C 0.073 176.162 176.094 -0.009 0.000 1.036 158 V CA -0.281 61.993 62.300 -0.043 0.000 0.876 158 V CB 1.044 32.775 31.823 -0.153 0.000 1.012 158 V HN 1.109 nan 8.190 nan 0.000 0.432 159 A N 5.191 128.022 122.820 0.018 0.000 2.304 159 A HA 0.903 5.223 4.320 0.000 0.000 0.301 159 A C -0.115 177.517 177.584 0.080 0.000 1.132 159 A CA -0.404 51.669 52.037 0.060 0.000 0.819 159 A CB 0.935 19.964 19.000 0.047 0.000 1.094 159 A HN 0.820 nan 8.150 nan 0.000 0.492 160 K N 0.784 121.276 120.400 0.153 0.000 2.439 160 K HA 0.366 4.686 4.320 0.000 0.000 0.260 160 K C 0.107 176.738 176.600 0.052 0.000 1.032 160 K CA -0.933 55.412 56.287 0.096 0.000 0.882 160 K CB 2.144 34.709 32.500 0.108 0.000 1.420 160 K HN 0.682 nan 8.250 nan 0.000 0.455 161 K N 0.286 120.589 120.400 -0.162 0.000 2.412 161 K HA 0.157 4.477 4.320 0.000 0.000 0.245 161 K C 0.024 176.179 176.600 -0.742 0.000 1.054 161 K CA 1.486 57.531 56.287 -0.403 0.000 1.116 161 K CB -0.364 31.672 32.500 -0.774 0.000 1.437 161 K HN 0.817 nan 8.250 nan 0.000 0.542 162 G N 0.165 108.471 108.800 -0.822 0.000 2.712 162 G HA2 -0.066 3.895 3.960 0.000 0.000 0.686 162 G HA3 -0.066 3.895 3.960 0.000 0.000 0.686 162 G C -0.627 173.709 174.900 -0.940 0.000 1.181 162 G CA -0.284 44.003 45.100 -1.357 0.000 0.762 162 G HN 0.581 nan 8.290 nan 0.000 0.641 163 I N -0.520 119.827 120.570 -0.371 0.000 2.957 163 I HA 0.770 4.941 4.170 0.000 0.000 0.310 163 I C 1.426 177.706 176.117 0.271 0.000 1.063 163 I CA -0.899 60.425 61.300 0.039 0.000 1.033 163 I CB 1.555 39.581 38.000 0.043 0.000 1.230 163 I HN 1.162 nan 8.210 nan 0.000 0.447 164 A N 2.474 125.459 122.820 0.276 0.000 2.093 164 A HA -0.184 4.136 4.320 0.000 0.000 0.222 164 A C 2.106 179.823 177.584 0.220 0.000 1.162 164 A CA 1.698 53.898 52.037 0.271 0.000 0.655 164 A CB -0.709 18.397 19.000 0.177 0.000 0.805 164 A HN 0.853 nan 8.150 nan 0.000 0.461 165 K N -0.815 119.681 120.400 0.160 0.000 2.025 165 K HA -0.117 4.203 4.320 0.000 0.000 0.207 165 K C 1.951 178.641 176.600 0.149 0.000 1.049 165 K CA 1.386 57.740 56.287 0.111 0.000 0.933 165 K CB -0.151 32.385 32.500 0.059 0.000 0.714 165 K HN 0.586 nan 8.250 nan 0.000 0.438 166 E N -0.479 119.847 120.200 0.210 0.000 2.268 166 E HA -0.099 4.251 4.350 0.000 0.000 0.195 166 E C -0.197 176.676 176.600 0.455 0.000 0.995 166 E CA 0.779 57.350 56.400 0.286 0.000 0.836 166 E CB 0.185 30.037 29.700 0.253 0.000 0.763 166 E HN 0.283 nan 8.360 nan 0.000 0.491 167 H N -3.971 115.327 119.070 0.379 0.000 2.947 167 H HA 0.164 4.720 4.556 0.000 0.000 0.273 167 H C -0.189 175.254 175.328 0.192 0.000 1.283 167 H CA 0.107 56.287 56.048 0.220 0.000 1.490 167 H CB 0.464 30.271 29.762 0.076 0.000 1.935 167 H HN -0.072 nan 8.280 nan 0.000 0.501 168 A N 3.487 126.656 122.820 0.581 0.000 2.015 168 A HA -0.149 4.172 4.320 0.000 0.000 0.219 168 A C 1.987 179.610 177.584 0.065 0.000 1.163 168 A CA 1.440 53.651 52.037 0.290 0.000 0.646 168 A CB -0.581 18.556 19.000 0.229 0.000 0.806 168 A HN 0.716 nan 8.150 nan 0.000 0.448 169 K N -1.621 118.606 120.400 -0.289 0.000 2.366 169 K HA -0.196 4.125 4.320 0.000 0.000 0.202 169 K C 1.380 177.732 176.600 -0.412 0.000 1.045 169 K CA 1.477 57.445 56.287 -0.531 0.000 0.934 169 K CB -0.236 31.666 32.500 -0.997 0.000 0.746 169 K HN 0.656 nan 8.250 nan 0.000 0.470 170 W N 1.854 123.133 121.300 -0.034 0.000 2.762 170 W HA 0.276 4.936 4.660 0.000 0.000 0.265 170 W C 0.868 177.397 176.519 0.016 0.000 1.263 170 W CA 0.269 57.612 57.345 -0.002 0.000 1.411 170 W CB -0.599 28.877 29.460 0.027 0.000 1.065 170 W HN 0.145 nan 8.180 nan 0.000 0.609 171 G N 2.362 111.303 108.800 0.234 0.000 2.414 171 G HA2 0.113 4.074 3.960 0.000 0.000 0.236 171 G HA3 0.113 4.074 3.960 0.000 0.000 0.236 171 G C -1.506 173.459 174.900 0.109 0.000 1.293 171 G CA -0.377 44.817 45.100 0.157 0.000 0.869 171 G HN -0.066 nan 8.290 nan 0.000 0.556 172 P HA 0.181 nan 4.420 nan 0.000 0.282 172 P C 1.472 178.808 177.300 0.061 0.000 1.327 172 P CA 0.490 63.633 63.100 0.071 0.000 0.949 172 P CB 0.921 32.664 31.700 0.071 0.000 1.445 173 A N 1.910 124.768 122.820 0.064 0.000 1.865 173 A HA 0.073 4.393 4.320 0.000 0.000 0.217 173 A C 2.098 179.713 177.584 0.052 0.000 1.191 173 A CA 3.174 55.246 52.037 0.059 0.000 0.623 173 A CB -1.453 17.581 19.000 0.058 0.000 0.826 173 A HN 0.272 nan 8.150 nan 0.000 0.444 174 A N -3.077 119.771 122.820 0.047 0.000 3.870 174 A HA 0.200 4.520 4.320 0.000 0.000 0.246 174 A C 1.139 178.745 177.584 0.038 0.000 0.669 174 A CA 2.334 54.394 52.037 0.039 0.000 1.221 174 A CB -1.830 17.191 19.000 0.036 0.000 1.199 174 A HN 2.720 nan 8.150 nan 0.000 0.685 175 A N -2.131 120.714 122.820 0.041 0.000 2.612 175 A HA 0.578 4.898 4.320 0.000 0.000 0.301 175 A C -0.833 176.778 177.584 0.046 0.000 0.918 175 A CA 0.102 52.163 52.037 0.039 0.000 0.684 175 A CB -0.156 18.865 19.000 0.035 0.000 1.217 175 A HN 1.551 nan 8.150 nan 0.000 0.392 176 I N 0.556 121.155 120.570 0.048 0.000 3.095 176 I HA 0.475 4.645 4.170 0.000 0.000 0.310 176 I C -0.124 176.037 176.117 0.072 0.000 1.196 176 I CA -0.652 60.684 61.300 0.061 0.000 0.985 176 I CB 2.518 40.562 38.000 0.073 0.000 1.250 176 I HN 0.822 nan 8.210 nan 0.000 0.446 177 E N 2.141 122.387 120.200 0.077 0.000 2.232 177 E HA 0.635 4.986 4.350 0.000 0.000 0.264 177 E C -1.692 175.034 176.600 0.210 0.000 0.973 177 E CA -0.647 55.811 56.400 0.097 0.000 0.849 177 E CB 2.932 32.651 29.700 0.031 0.000 1.198 177 E HN 0.329 nan 8.360 nan 0.000 0.407 178 F N 1.075 121.035 119.950 0.017 0.000 2.683 178 F HA 0.224 4.751 4.527 0.000 0.000 0.333 178 F C -1.196 174.675 175.800 0.120 0.000 1.160 178 F CA -0.210 57.834 58.000 0.072 0.000 1.099 178 F CB 1.383 40.428 39.000 0.075 0.000 1.344 178 F HN 0.482 nan 8.300 nan 0.000 0.534 179 E N 4.289 124.460 120.200 -0.048 0.000 2.437 179 E HA 0.582 4.932 4.350 0.000 0.000 0.280 179 E C -2.071 174.621 176.600 0.152 0.000 1.044 179 E CA -0.702 55.721 56.400 0.039 0.000 0.826 179 E CB 2.986 32.675 29.700 -0.018 0.000 1.358 179 E HN 0.580 nan 8.360 nan 0.000 0.459 180 Y N -0.346 119.972 120.300 0.030 0.000 2.638 180 Y HA 0.359 4.909 4.550 0.000 0.000 0.334 180 Y C -0.866 175.015 175.900 -0.032 0.000 1.182 180 Y CA -0.603 57.490 58.100 -0.012 0.000 1.102 180 Y CB 0.531 38.849 38.460 -0.237 0.000 1.343 180 Y HN 0.613 nan 8.280 nan 0.000 0.463 181 D N 2.093 122.579 120.400 0.144 0.000 2.699 181 D HA -0.135 4.505 4.640 0.000 0.000 0.239 181 D C -1.486 174.782 176.300 -0.054 0.000 1.136 181 D CA 1.085 55.119 54.000 0.056 0.000 0.668 181 D CB -0.020 40.804 40.800 0.040 0.000 1.060 181 D HN 0.563 nan 8.370 nan 0.000 0.429 182 P HA -0.181 nan 4.420 nan 0.000 0.218 182 P C 0.227 177.290 177.300 -0.394 0.000 1.146 182 P CA 1.370 64.267 63.100 -0.339 0.000 0.820 182 P CB -0.108 31.286 31.700 -0.510 0.000 0.778 183 W N 1.052 122.341 121.300 -0.018 0.000 2.309 183 W HA 0.316 4.976 4.660 0.000 0.000 0.332 183 W C 0.431 176.973 176.519 0.038 0.000 0.962 183 W CA -0.999 56.353 57.345 0.012 0.000 1.497 183 W CB -0.412 29.051 29.460 0.005 0.000 1.308 183 W HN -0.187 nan 8.180 nan 0.000 0.384 184 N N 3.173 122.010 118.700 0.229 0.000 2.253 184 N HA -0.158 4.582 4.740 0.000 0.000 0.291 184 N C 0.929 176.564 175.510 0.207 0.000 1.309 184 N CA 0.838 53.998 53.050 0.183 0.000 1.097 184 N CB 0.338 38.958 38.487 0.221 0.000 1.499 184 N HN 0.404 nan 8.380 nan 0.000 0.484 185 K N 1.319 121.811 120.400 0.154 0.000 2.262 185 K HA 0.046 4.366 4.320 0.000 0.000 0.200 185 K C 0.925 177.588 176.600 0.106 0.000 1.049 185 K CA 0.555 56.911 56.287 0.116 0.000 0.979 185 K CB 0.294 32.818 32.500 0.040 0.000 0.773 185 K HN 0.284 nan 8.250 nan 0.000 0.474 186 L N 1.128 122.400 121.223 0.082 0.000 2.599 186 L HA 0.060 4.400 4.340 0.000 0.000 0.230 186 L C 0.207 177.327 176.870 0.416 0.000 1.141 186 L CA 0.798 55.719 54.840 0.136 0.000 0.877 186 L CB -0.240 41.684 42.059 -0.224 0.000 1.009 186 L HN 0.045 nan 8.230 nan 0.000 0.447 187 K N -0.074 120.531 120.400 0.341 0.000 3.077 187 K HA -0.278 4.043 4.320 0.000 0.000 0.264 187 K C 0.456 177.218 176.600 0.271 0.000 1.008 187 K CA 0.558 57.014 56.287 0.281 0.000 0.740 187 K CB -2.090 30.569 32.500 0.265 0.000 1.273 187 K HN 0.570 nan 8.250 nan 0.000 0.477 188 H N -0.600 118.512 119.070 0.071 0.000 2.556 188 H HA 0.035 4.592 4.556 0.000 0.000 0.273 188 H C 0.353 175.636 175.328 -0.075 0.000 1.030 188 H CA 0.400 56.470 56.048 0.038 0.000 1.156 188 H CB 0.580 30.397 29.762 0.091 0.000 1.326 188 H HN 0.203 nan 8.280 nan 0.000 0.609 189 T N -0.747 113.786 114.554 -0.035 0.000 2.792 189 T HA 0.072 4.423 4.350 0.000 0.000 0.303 189 T C -0.967 173.602 174.700 -0.217 0.000 1.310 189 T CA -0.843 61.120 62.100 -0.229 0.000 1.007 189 T CB 2.699 71.248 68.868 -0.533 0.000 1.335 189 T HN 0.057 nan 8.240 nan 0.000 0.504 190 D N 0.975 121.230 120.400 -0.243 0.000 2.552 190 D HA 0.242 4.882 4.640 0.000 0.000 0.285 190 D C -0.772 175.483 176.300 -0.075 0.000 1.206 190 D CA -0.316 53.616 54.000 -0.114 0.000 0.826 190 D CB 0.148 40.914 40.800 -0.056 0.000 1.179 190 D HN 0.452 nan 8.370 nan 0.000 0.508 191 Y N 0.191 120.496 120.300 0.008 0.000 3.119 191 Y HA -0.177 4.373 4.550 0.000 0.000 0.348 191 Y C 0.691 176.752 175.900 0.269 0.000 1.267 191 Y CA 0.311 58.487 58.100 0.127 0.000 1.578 191 Y CB 0.399 38.943 38.460 0.140 0.000 1.198 191 Y HN 0.355 nan 8.280 nan 0.000 0.615 192 W N 7.144 128.772 121.300 0.547 0.000 2.351 192 W HA 0.429 5.089 4.660 0.000 0.000 0.311 192 W C -1.251 175.464 176.519 0.326 0.000 1.168 192 W CA -0.783 56.725 57.345 0.271 0.000 1.200 192 W CB 0.355 29.987 29.460 0.286 0.000 1.221 192 W HN 0.415 nan 8.180 nan 0.000 0.519 193 Y N 1.999 122.143 120.300 -0.260 0.000 2.818 193 Y HA 0.571 5.121 4.550 0.000 0.000 0.322 193 Y C 0.130 175.663 175.900 -0.612 0.000 1.323 193 Y CA -2.050 55.868 58.100 -0.303 0.000 1.090 193 Y CB 0.890 39.324 38.460 -0.042 0.000 1.328 193 Y HN 0.512 nan 8.280 nan 0.000 0.482 194 E N -1.053 119.102 120.200 -0.075 0.000 2.414 194 E HA 0.140 4.490 4.350 0.000 0.000 0.208 194 E C 0.263 176.746 176.600 -0.196 0.000 0.820 194 E CA 0.640 56.941 56.400 -0.165 0.000 1.143 194 E CB 0.780 30.398 29.700 -0.137 0.000 1.150 194 E HN 0.773 nan 8.360 nan 0.000 0.540 195 Q N -0.750 118.870 119.800 -0.301 0.000 2.486 195 Q HA 0.133 4.473 4.340 0.000 0.000 0.204 195 Q C -0.767 174.931 176.000 -0.504 0.000 0.736 195 Q CA 0.162 55.743 55.803 -0.370 0.000 0.933 195 Q CB 1.349 29.970 28.738 -0.195 0.000 1.308 195 Q HN -0.122 nan 8.270 nan 0.000 0.469 196 D N -0.144 120.063 120.400 -0.321 0.000 2.620 196 D HA 0.194 4.834 4.640 0.000 0.000 0.252 196 D C 0.387 176.671 176.300 -0.027 0.000 1.207 196 D CA 0.152 54.025 54.000 -0.212 0.000 0.884 196 D CB 1.678 42.416 40.800 -0.104 0.000 1.262 196 D HN 0.170 nan 8.370 nan 0.000 0.552 197 S N 2.873 118.653 115.700 0.133 0.000 2.348 197 S HA -0.185 4.285 4.470 0.000 0.000 0.221 197 S C 2.170 176.867 174.600 0.162 0.000 1.033 197 S CA 1.067 59.478 58.200 0.352 0.000 1.010 197 S CB -0.447 63.053 63.200 0.501 0.000 0.891 197 S HN 0.499 nan 8.310 nan 0.000 0.442 198 A N 2.553 125.427 122.820 0.090 0.000 1.927 198 A HA -0.226 4.094 4.320 0.000 0.000 0.220 198 A C 2.257 179.874 177.584 0.054 0.000 1.185 198 A CA 2.106 54.176 52.037 0.056 0.000 0.639 198 A CB -0.692 18.349 19.000 0.069 0.000 0.820 198 A HN 0.662 nan 8.150 nan 0.000 0.451 199 K N -0.906 119.518 120.400 0.040 0.000 2.044 199 K HA -0.050 4.270 4.320 0.000 0.000 0.204 199 K C 1.966 178.580 176.600 0.023 0.000 1.049 199 K CA 1.326 57.627 56.287 0.025 0.000 0.945 199 K CB -0.159 32.341 32.500 -0.000 0.000 0.724 199 K HN 0.592 nan 8.250 nan 0.000 0.440 200 E N -0.289 119.923 120.200 0.020 0.000 2.204 200 E HA -0.123 4.227 4.350 0.000 0.000 0.194 200 E C -0.206 176.354 176.600 -0.067 0.000 0.989 200 E CA 0.620 56.999 56.400 -0.035 0.000 0.824 200 E CB 0.090 29.758 29.700 -0.053 0.000 0.756 200 E HN 0.250 nan 8.360 nan 0.000 0.477 201 W N 1.855 123.145 121.300 -0.018 0.000 2.283 201 W HA 0.255 4.915 4.660 0.000 0.000 0.317 201 W C -2.106 174.353 176.519 -0.099 0.000 1.042 201 W CA -2.518 54.794 57.345 -0.056 0.000 1.348 201 W CB 0.894 30.231 29.460 -0.205 0.000 1.216 201 W HN -0.134 nan 8.180 nan 0.000 0.404 202 P HA -0.143 nan 4.420 nan 0.000 0.264 202 P C -0.405 176.911 177.300 0.027 0.000 1.179 202 P CA 0.276 63.439 63.100 0.105 0.000 0.763 202 P CB 0.601 32.367 31.700 0.109 0.000 0.806 203 Q N 1.467 121.237 119.800 -0.050 0.000 2.306 203 Q HA 0.376 4.716 4.340 0.000 0.000 0.241 203 Q C -0.156 175.740 176.000 -0.173 0.000 0.948 203 Q CA -0.531 55.164 55.803 -0.180 0.000 0.886 203 Q CB 0.645 29.293 28.738 -0.151 0.000 1.227 203 Q HN 0.583 nan 8.270 nan 0.000 0.457 204 S N 1.568 117.101 115.700 -0.279 0.000 2.565 204 S HA 0.224 4.694 4.470 0.000 0.000 0.290 204 S C 0.532 175.007 174.600 -0.208 0.000 1.150 204 S CA -0.763 57.304 58.200 -0.222 0.000 1.058 204 S CB 1.616 64.654 63.200 -0.270 0.000 1.032 204 S HN 0.849 nan 8.310 nan 0.000 0.510 205 K N 1.565 121.885 120.400 -0.133 0.000 2.360 205 K HA -0.075 4.245 4.320 0.000 0.000 0.201 205 K C 0.752 177.292 176.600 -0.099 0.000 1.046 205 K CA 1.035 57.279 56.287 -0.071 0.000 0.940 205 K CB -0.268 32.215 32.500 -0.028 0.000 0.748 205 K HN 0.604 nan 8.250 nan 0.000 0.465 206 N N 0.308 118.843 118.700 -0.275 0.000 2.449 206 N HA -0.039 4.701 4.740 0.000 0.000 0.191 206 N C 0.851 176.105 175.510 -0.425 0.000 1.161 206 N CA 0.310 53.054 53.050 -0.510 0.000 0.863 206 N CB -0.069 37.859 38.487 -0.932 0.000 0.980 206 N HN 0.287 nan 8.380 nan 0.000 0.458 207 C N 0.585 119.728 119.300 -0.261 0.000 2.475 207 C HA 0.021 4.481 4.460 0.000 0.000 0.279 207 C C 2.318 177.468 174.990 0.266 0.000 1.322 207 C CA 0.026 58.940 59.018 -0.173 0.000 1.734 207 C CB -0.422 27.083 27.740 -0.391 0.000 2.005 207 C HN 0.504 nan 8.230 nan 0.000 0.495 208 E N 0.544 120.868 120.200 0.207 0.000 2.019 208 E HA -0.275 4.075 4.350 0.000 0.000 0.208 208 E C 1.604 178.312 176.600 0.181 0.000 1.030 208 E CA 1.897 58.397 56.400 0.166 0.000 0.856 208 E CB -0.573 29.143 29.700 0.028 0.000 0.781 208 E HN 0.705 nan 8.360 nan 0.000 0.471 209 Y N 0.948 121.304 120.300 0.094 0.000 2.653 209 Y HA -0.135 4.415 4.550 0.000 0.000 0.271 209 Y C 0.775 176.782 175.900 0.179 0.000 1.177 209 Y CA 0.882 59.070 58.100 0.148 0.000 1.527 209 Y CB -0.406 38.199 38.460 0.241 0.000 0.955 209 Y HN 0.097 nan 8.280 nan 0.000 0.612 210 E N -0.044 120.355 120.200 0.330 0.000 2.272 210 E HA 0.151 4.501 4.350 0.000 0.000 0.269 210 E C -1.169 175.565 176.600 0.224 0.000 0.877 210 E CA -0.846 55.726 56.400 0.287 0.000 0.755 210 E CB 1.111 31.023 29.700 0.354 0.000 1.192 210 E HN -0.032 nan 8.360 nan 0.000 0.422 211 D N 4.467 124.919 120.400 0.086 0.000 2.458 211 D HA 0.096 4.736 4.640 0.000 0.000 0.243 211 D C -2.063 174.098 176.300 -0.232 0.000 1.146 211 D CA -0.856 53.116 54.000 -0.048 0.000 0.877 211 D CB 0.872 41.637 40.800 -0.057 0.000 1.176 211 D HN 0.235 nan 8.370 nan 0.000 0.461 212 P HA -0.012 nan 4.420 nan 0.000 0.278 212 P C -1.511 175.435 177.300 -0.589 0.000 1.270 212 P CA -0.573 61.913 63.100 -1.023 0.000 0.800 212 P CB -0.020 31.154 31.700 -0.876 0.000 1.142 213 P HA -0.193 nan 4.420 nan 0.000 0.202 213 P C -0.412 176.787 177.300 -0.168 0.000 1.189 213 P CA 1.383 64.339 63.100 -0.241 0.000 0.921 213 P CB -0.067 31.538 31.700 -0.159 0.000 0.756 214 N N -0.617 117.996 118.700 -0.145 0.000 3.894 214 N HA -0.076 4.664 4.740 0.000 0.000 0.270 214 N C 0.505 175.980 175.510 -0.057 0.000 0.990 214 N CA 0.502 53.492 53.050 -0.100 0.000 0.681 214 N CB -1.187 37.242 38.487 -0.095 0.000 1.331 214 N HN 0.250 nan 8.380 nan 0.000 0.612 215 E N 0.500 120.674 120.200 -0.042 0.000 2.629 215 E HA -0.356 3.994 4.350 0.000 0.000 0.221 215 E C 1.817 178.417 176.600 -0.001 0.000 0.841 215 E CA 2.416 58.809 56.400 -0.011 0.000 1.053 215 E CB -0.899 28.796 29.700 -0.009 0.000 1.137 215 E HN 0.648 nan 8.360 nan 0.000 0.513 216 G N 2.080 110.878 108.800 -0.002 0.000 2.917 216 G HA2 -0.389 3.572 3.960 0.000 0.000 0.249 216 G HA3 -0.389 3.572 3.960 0.000 0.000 0.249 216 G C 0.237 175.142 174.900 0.008 0.000 1.101 216 G CA 1.440 46.542 45.100 0.003 0.000 0.732 216 G HN 0.436 nan 8.290 nan 0.000 0.650 217 D N 2.173 122.569 120.400 -0.007 0.000 2.908 217 D HA 0.056 4.696 4.640 0.000 0.000 0.215 217 D C -1.582 174.726 176.300 0.013 0.000 1.095 217 D CA 0.161 54.153 54.000 -0.013 0.000 0.812 217 D CB 0.372 41.151 40.800 -0.035 0.000 1.180 217 D HN 0.161 nan 8.370 nan 0.000 0.512 218 P HA 0.106 nan 4.420 nan 0.000 0.275 218 P C -0.210 177.129 177.300 0.065 0.000 1.266 218 P CA -0.575 62.555 63.100 0.050 0.000 0.793 218 P CB 0.401 32.115 31.700 0.022 0.000 1.074 219 F N 1.160 121.108 119.950 -0.003 0.000 2.471 219 F HA 0.092 4.619 4.527 0.000 0.000 0.365 219 F C 0.579 176.334 175.800 -0.075 0.000 1.095 219 F CA -0.405 57.600 58.000 0.008 0.000 1.174 219 F CB -0.181 38.866 39.000 0.078 0.000 1.105 219 F HN 0.122 nan 8.300 nan 0.000 0.535 220 D N 6.405 126.342 120.400 -0.772 0.000 2.357 220 D HA -0.079 4.561 4.640 0.000 0.000 0.265 220 D C 0.532 176.315 176.300 -0.863 0.000 1.334 220 D CA 0.217 53.793 54.000 -0.706 0.000 0.984 220 D CB 0.137 40.651 40.800 -0.477 0.000 1.077 220 D HN 0.616 nan 8.370 nan 0.000 0.514 221 Y N 2.243 122.368 120.300 -0.290 0.000 2.448 221 Y HA 0.225 4.775 4.550 0.000 0.000 0.289 221 Y C 1.659 177.556 175.900 -0.004 0.000 1.114 221 Y CA 0.247 58.337 58.100 -0.016 0.000 1.235 221 Y CB -0.336 38.274 38.460 0.249 0.000 1.045 221 Y HN 0.082 nan 8.280 nan 0.000 0.554 222 K N 1.312 121.810 120.400 0.162 0.000 2.551 222 K HA 0.301 4.621 4.320 0.000 0.000 0.192 222 K C 0.296 176.916 176.600 0.034 0.000 1.027 222 K CA 0.316 56.699 56.287 0.160 0.000 1.059 222 K CB -0.158 32.407 32.500 0.107 0.000 0.831 222 K HN 0.352 nan 8.250 nan 0.000 0.508 223 A N 1.454 124.253 122.820 -0.035 0.000 2.362 223 A HA 0.148 4.468 4.320 0.000 0.000 0.276 223 A C 0.148 177.735 177.584 0.005 0.000 1.153 223 A CA -0.277 51.724 52.037 -0.060 0.000 0.813 223 A CB 0.463 19.370 19.000 -0.156 0.000 1.081 223 A HN 0.195 nan 8.150 nan 0.000 0.507 224 Q N 0.749 120.550 119.800 0.001 0.000 3.082 224 Q HA 0.722 5.062 4.340 0.000 0.000 0.197 224 Q C -0.339 175.642 176.000 -0.032 0.000 1.138 224 Q CA -0.528 55.292 55.803 0.027 0.000 0.544 224 Q CB 1.058 29.821 28.738 0.042 0.000 4.702 224 Q HN 0.872 nan 8.270 nan 0.000 0.323 225 A N 1.607 124.402 122.820 -0.042 0.000 2.545 225 A HA 0.367 4.687 4.320 0.000 0.000 0.300 225 A C -1.482 175.966 177.584 -0.226 0.000 1.252 225 A CA -0.617 51.313 52.037 -0.178 0.000 0.753 225 A CB 0.408 19.250 19.000 -0.264 0.000 1.144 225 A HN 0.414 nan 8.150 nan 0.000 0.457 226 D N 1.547 121.785 120.400 -0.271 0.000 2.185 226 D HA 0.625 5.265 4.640 0.000 0.000 0.247 226 D C -0.551 175.453 176.300 -0.493 0.000 1.027 226 D CA 0.642 54.500 54.000 -0.238 0.000 0.861 226 D CB 1.674 42.407 40.800 -0.113 0.000 1.202 226 D HN 0.529 nan 8.370 nan 0.000 0.453 227 T N 0.965 115.212 114.554 -0.510 0.000 0.787 227 T HA -0.130 4.220 4.350 0.000 0.000 0.750 227 T C -1.138 172.906 174.700 -1.093 0.000 0.987 227 T CA -0.091 61.644 62.100 -0.609 0.000 3.957 227 T CB -1.198 67.404 68.868 -0.443 0.000 2.240 227 T HN 0.272 nan 8.240 nan 0.000 0.395 228 F N 2.729 122.390 119.950 -0.482 0.000 2.557 228 F HA 0.536 5.063 4.527 0.000 0.000 0.316 228 F C -0.203 175.220 175.800 -0.630 0.000 1.141 228 F CA -1.174 56.521 58.000 -0.508 0.000 0.922 228 F CB 1.314 40.005 39.000 -0.515 0.000 1.194 228 F HN 0.483 nan 8.300 nan 0.000 0.443 229 Y N 3.701 123.890 120.300 -0.185 0.000 2.751 229 Y HA 0.466 5.017 4.550 0.000 0.000 0.333 229 Y C 0.386 176.095 175.900 -0.318 0.000 1.122 229 Y CA -0.614 57.334 58.100 -0.252 0.000 1.367 229 Y CB 0.064 38.379 38.460 -0.242 0.000 1.242 229 Y HN 0.488 nan 8.280 nan 0.000 0.505 230 M N 1.698 121.054 119.600 -0.406 0.000 2.363 230 M HA 0.317 4.797 4.480 0.000 0.000 0.280 230 M C -0.134 175.882 176.300 -0.474 0.000 1.182 230 M CA -0.538 54.490 55.300 -0.453 0.000 0.974 230 M CB 1.090 33.307 32.600 -0.637 0.000 1.452 230 M HN 0.553 nan 8.290 nan 0.000 0.507 231 N N 0.009 118.533 118.700 -0.293 0.000 2.969 231 N HA 0.216 4.957 4.740 0.000 0.000 0.230 231 N C -2.132 173.370 175.510 -0.014 0.000 1.397 231 N CA -0.283 52.683 53.050 -0.139 0.000 0.762 231 N CB 0.791 39.242 38.487 -0.060 0.000 1.495 231 N HN 0.330 nan 8.380 nan 0.000 0.583 232 V N 2.363 122.317 119.914 0.067 0.000 2.397 232 V HA 0.181 4.301 4.120 0.000 0.000 0.262 232 V C 1.194 177.348 176.094 0.100 0.000 1.047 232 V CA -0.124 62.252 62.300 0.126 0.000 1.003 232 V CB 0.241 32.198 31.823 0.225 0.000 1.037 232 V HN 0.624 nan 8.190 nan 0.000 0.480 233 E N 2.732 122.975 120.200 0.072 0.000 3.655 233 E HA 0.550 4.900 4.350 0.000 0.000 0.280 233 E C 0.065 176.702 176.600 0.062 0.000 1.425 233 E CA -0.127 56.309 56.400 0.060 0.000 1.341 233 E CB 1.199 30.927 29.700 0.047 0.000 1.349 233 E HN 0.690 nan 8.360 nan 0.000 0.775 234 S N -1.632 114.099 115.700 0.051 0.000 2.578 234 S HA 0.193 4.663 4.470 0.000 0.000 0.272 234 S C -0.238 174.385 174.600 0.039 0.000 1.145 234 S CA -0.651 57.578 58.200 0.048 0.000 0.835 234 S CB 1.254 64.484 63.200 0.049 0.000 1.104 234 S HN 0.189 nan 8.310 nan 0.000 0.458 235 V N 2.226 122.162 119.914 0.037 0.000 3.307 235 V HA 0.428 4.549 4.120 0.000 0.000 0.253 235 V C 1.985 178.096 176.094 0.028 0.000 1.149 235 V CA 0.957 63.275 62.300 0.030 0.000 1.112 235 V CB -0.196 31.644 31.823 0.028 0.000 0.777 235 V HN 1.559 nan 8.190 nan 0.000 0.464 236 G N 0.617 109.436 108.800 0.032 0.000 2.391 236 G HA2 -0.323 3.637 3.960 0.000 0.000 0.204 236 G HA3 -0.323 3.637 3.960 0.000 0.000 0.204 236 G C 1.237 176.158 174.900 0.034 0.000 1.012 236 G CA 0.880 45.998 45.100 0.030 0.000 0.651 236 G HN 0.601 nan 8.290 nan 0.000 0.494 237 S N -0.035 115.687 115.700 0.037 0.000 2.413 237 S HA 0.051 4.522 4.470 0.000 0.000 0.237 237 S C 1.030 175.655 174.600 0.041 0.000 1.044 237 S CA 1.538 59.764 58.200 0.043 0.000 1.024 237 S CB 0.058 63.289 63.200 0.052 0.000 0.829 237 S HN 0.812 nan 8.310 nan 0.000 0.475 238 I N 1.176 121.769 120.570 0.039 0.000 2.686 238 I HA 0.388 4.558 4.170 0.000 0.000 0.295 238 I C -2.998 173.139 176.117 0.034 0.000 1.114 238 I CA -2.839 58.482 61.300 0.035 0.000 1.038 238 I CB 2.594 40.616 38.000 0.036 0.000 1.238 238 I HN -0.153 nan 8.210 nan 0.000 0.420 239 P HA 0.034 nan 4.420 nan 0.000 0.267 239 P C 1.097 178.418 177.300 0.034 0.000 1.209 239 P CA -0.176 62.941 63.100 0.028 0.000 0.763 239 P CB 0.621 32.334 31.700 0.021 0.000 0.816 240 V N 2.988 122.927 119.914 0.041 0.000 2.313 240 V HA -0.399 3.722 4.120 0.000 0.000 0.261 240 V C 2.019 178.145 176.094 0.052 0.000 1.096 240 V CA 2.502 64.835 62.300 0.055 0.000 1.090 240 V CB -1.551 30.311 31.823 0.064 0.000 0.683 240 V HN 0.598 nan 8.190 nan 0.000 0.452 241 D N 0.446 120.867 120.400 0.034 0.000 2.108 241 D HA -0.272 4.368 4.640 0.000 0.000 0.190 241 D C 1.989 178.295 176.300 0.010 0.000 0.995 241 D CA 2.017 56.026 54.000 0.014 0.000 0.834 241 D CB -0.826 39.975 40.800 0.002 0.000 0.967 241 D HN 0.492 nan 8.370 nan 0.000 0.446 242 Q N 0.266 120.074 119.800 0.014 0.000 2.152 242 Q HA -0.072 4.268 4.340 0.000 0.000 0.206 242 Q C 2.618 178.632 176.000 0.024 0.000 0.985 242 Q CA 0.865 56.676 55.803 0.013 0.000 0.863 242 Q CB -0.718 28.029 28.738 0.015 0.000 0.904 242 Q HN 0.350 nan 8.270 nan 0.000 0.422 243 V N 0.640 120.577 119.914 0.038 0.000 3.284 243 V HA -0.142 3.978 4.120 0.000 0.000 0.273 243 V C 1.949 178.080 176.094 0.062 0.000 1.178 243 V CA 1.052 63.383 62.300 0.052 0.000 1.177 243 V CB -0.403 31.459 31.823 0.064 0.000 0.793 243 V HN 0.090 nan 8.190 nan 0.000 0.536 244 V N -1.936 118.006 119.914 0.046 0.000 3.250 244 V HA 0.058 4.178 4.120 0.000 0.000 0.240 244 V C 1.995 178.086 176.094 -0.004 0.000 1.275 244 V CA 0.839 63.163 62.300 0.040 0.000 1.206 244 V CB 0.945 32.777 31.823 0.015 0.000 0.976 244 V HN 0.329 nan 8.190 nan 0.000 0.467 245 V N 0.675 120.580 119.914 -0.015 0.000 2.239 245 V HA -0.153 3.967 4.120 0.000 0.000 0.242 245 V C 2.500 178.590 176.094 -0.006 0.000 1.038 245 V CA 1.925 64.211 62.300 -0.023 0.000 1.002 245 V CB -0.927 30.883 31.823 -0.022 0.000 0.641 245 V HN 0.385 nan 8.190 nan 0.000 0.449 246 R N 0.747 121.250 120.500 0.004 0.000 2.139 246 R HA -0.150 4.190 4.340 0.000 0.000 0.243 246 R C 2.407 178.717 176.300 0.016 0.000 1.145 246 R CA 1.514 57.620 56.100 0.011 0.000 0.976 246 R CB -0.963 29.347 30.300 0.015 0.000 0.866 246 R HN 0.635 nan 8.270 nan 0.000 0.449 247 G N 1.902 110.715 108.800 0.022 0.000 2.552 247 G HA2 -0.255 3.705 3.960 0.000 0.000 0.216 247 G HA3 -0.255 3.705 3.960 0.000 0.000 0.216 247 G C 1.422 176.333 174.900 0.017 0.000 1.240 247 G CA 0.993 46.110 45.100 0.028 0.000 0.796 247 G HN 0.209 nan 8.290 nan 0.000 0.568 248 I N 1.223 121.799 120.570 0.009 0.000 2.315 248 I HA -0.178 3.992 4.170 0.000 0.000 0.251 248 I C 2.301 178.418 176.117 -0.001 0.000 1.125 248 I CA 1.600 62.900 61.300 0.000 0.000 1.392 248 I CB -0.294 37.697 38.000 -0.015 0.000 1.065 248 I HN 0.208 nan 8.210 nan 0.000 0.424 249 D N 0.641 121.042 120.400 0.001 0.000 2.107 249 D HA -0.134 4.506 4.640 0.000 0.000 0.204 249 D C 2.114 178.417 176.300 0.006 0.000 0.978 249 D CA 1.925 55.926 54.000 0.002 0.000 0.852 249 D CB -0.173 40.629 40.800 0.002 0.000 1.008 249 D HN 0.131 nan 8.370 nan 0.000 0.458 250 T N 1.117 115.678 114.554 0.011 0.000 2.570 250 T HA -0.232 4.119 4.350 0.000 0.000 0.266 250 T C 1.867 176.572 174.700 0.009 0.000 1.071 250 T CA 1.790 63.899 62.100 0.014 0.000 1.172 250 T CB -0.782 68.099 68.868 0.021 0.000 0.864 250 T HN 0.174 nan 8.240 nan 0.000 0.421 251 L N 1.323 122.551 121.223 0.008 0.000 2.034 251 L HA -0.220 4.120 4.340 0.000 0.000 0.217 251 L C 2.503 179.373 176.870 -0.000 0.000 1.077 251 L CA 2.146 56.987 54.840 0.002 0.000 0.769 251 L CB -1.139 40.920 42.059 0.001 0.000 0.890 251 L HN 0.371 nan 8.230 nan 0.000 0.435 252 Q N -0.470 119.330 119.800 0.000 0.000 1.985 252 Q HA -0.292 4.048 4.340 0.000 0.000 0.207 252 Q C 2.298 178.297 176.000 -0.001 0.000 0.996 252 Q CA 2.471 58.273 55.803 -0.001 0.000 0.851 252 Q CB -0.180 28.558 28.738 -0.002 0.000 0.921 252 Q HN 0.562 nan 8.270 nan 0.000 0.418 253 K N 0.215 120.616 120.400 0.002 0.000 2.107 253 K HA -0.248 4.072 4.320 0.000 0.000 0.211 253 K C 2.173 178.772 176.600 -0.001 0.000 1.049 253 K CA 2.034 58.323 56.287 0.002 0.000 0.927 253 K CB -0.126 32.379 32.500 0.007 0.000 0.714 253 K HN 0.207 nan 8.250 nan 0.000 0.452 254 K N 0.435 120.834 120.400 -0.002 0.000 1.978 254 K HA -0.133 4.187 4.320 0.000 0.000 0.214 254 K C 1.933 178.529 176.600 -0.007 0.000 1.049 254 K CA 1.663 57.947 56.287 -0.006 0.000 0.939 254 K CB -0.333 32.163 32.500 -0.007 0.000 0.721 254 K HN -0.052 nan 8.250 nan 0.000 0.441 255 V N 1.313 121.223 119.914 -0.006 0.000 3.099 255 V HA -0.265 3.855 4.120 0.000 0.000 0.269 255 V C 2.015 178.106 176.094 -0.006 0.000 1.150 255 V CA 1.801 64.097 62.300 -0.006 0.000 1.165 255 V CB -1.083 30.736 31.823 -0.006 0.000 0.756 255 V HN 0.373 nan 8.190 nan 0.000 0.527 256 A N 0.921 123.738 122.820 -0.005 0.000 1.862 256 A HA -0.059 4.261 4.320 0.000 0.000 0.211 256 A C 2.447 180.027 177.584 -0.006 0.000 1.220 256 A CA 1.191 53.225 52.037 -0.004 0.000 0.616 256 A CB -0.781 18.218 19.000 -0.003 0.000 0.878 256 A HN 0.641 nan 8.150 nan 0.000 0.453 257 S N 0.005 115.700 115.700 -0.007 0.000 2.461 257 S HA -0.184 4.286 4.470 0.000 0.000 0.246 257 S C 1.515 176.109 174.600 -0.011 0.000 1.007 257 S CA 1.707 59.901 58.200 -0.010 0.000 0.976 257 S CB -0.605 62.586 63.200 -0.014 0.000 0.763 257 S HN 0.269 nan 8.310 nan 0.000 0.508 258 I N 0.495 121.059 120.570 -0.009 0.000 2.339 258 I HA 0.125 4.295 4.170 0.000 0.000 0.245 258 I C 2.182 178.295 176.117 -0.007 0.000 1.096 258 I CA 0.471 61.765 61.300 -0.009 0.000 1.408 258 I CB -0.714 37.280 38.000 -0.009 0.000 1.092 258 I HN 0.231 nan 8.210 nan 0.000 0.423 259 L N -0.440 120.779 121.223 -0.006 0.000 2.046 259 L HA -0.175 4.166 4.340 0.000 0.000 0.208 259 L C 2.319 179.186 176.870 -0.005 0.000 1.077 259 L CA 1.545 56.382 54.840 -0.005 0.000 0.747 259 L CB -0.955 41.102 42.059 -0.003 0.000 0.896 259 L HN 0.200 nan 8.230 nan 0.000 0.432 260 L N -0.521 120.699 121.223 -0.005 0.000 1.994 260 L HA -0.147 4.194 4.340 0.000 0.000 0.208 260 L C 2.500 179.366 176.870 -0.006 0.000 1.071 260 L CA 2.164 57.001 54.840 -0.005 0.000 0.745 260 L CB -1.018 41.038 42.059 -0.005 0.000 0.892 260 L HN 0.206 nan 8.230 nan 0.000 0.431 261 A N -0.712 122.103 122.820 -0.008 0.000 1.933 261 A HA -0.183 4.137 4.320 0.000 0.000 0.218 261 A C 2.312 179.892 177.584 -0.008 0.000 1.175 261 A CA 1.828 53.860 52.037 -0.009 0.000 0.628 261 A CB -1.009 17.984 19.000 -0.012 0.000 0.814 261 A HN 0.504 nan 8.150 nan 0.000 0.444 262 L N -0.546 120.673 121.223 -0.007 0.000 2.349 262 L HA -0.164 4.176 4.340 0.000 0.000 0.220 262 L C 2.470 179.337 176.870 -0.005 0.000 1.130 262 L CA 1.507 56.343 54.840 -0.006 0.000 0.791 262 L CB -0.384 41.672 42.059 -0.005 0.000 0.918 262 L HN 0.432 nan 8.230 nan 0.000 0.444 263 T N -1.436 113.115 114.554 -0.004 0.000 2.818 263 T HA -0.140 4.210 4.350 0.000 0.000 0.246 263 T C 1.550 176.248 174.700 -0.003 0.000 1.036 263 T CA 0.642 62.740 62.100 -0.003 0.000 1.160 263 T CB -0.060 68.806 68.868 -0.003 0.000 0.869 263 T HN 0.319 nan 8.240 nan 0.000 0.419 264 Q N 0.549 120.347 119.800 -0.004 0.000 2.585 264 Q HA 0.047 4.387 4.340 0.000 0.000 0.219 264 Q C 1.678 177.675 176.000 -0.004 0.000 0.984 264 Q CA 0.760 56.561 55.803 -0.004 0.000 0.915 264 Q CB -0.309 28.426 28.738 -0.005 0.000 0.967 264 Q HN 0.454 nan 8.270 nan 0.000 0.530 265 M N -0.772 118.825 119.600 -0.005 0.000 2.313 265 M HA 0.042 4.522 4.480 0.000 0.000 0.273 265 M C 0.211 176.509 176.300 -0.004 0.000 1.049 265 M CA 0.221 55.519 55.300 -0.005 0.000 1.004 265 M CB 0.767 33.363 32.600 -0.006 0.000 1.461 265 M HN -0.044 nan 8.290 nan 0.000 0.514 266 D N 0.057 120.455 120.400 -0.003 0.000 2.301 266 D HA -0.036 4.604 4.640 0.000 0.000 0.206 266 D C 1.642 177.941 176.300 -0.002 0.000 0.979 266 D CA 0.670 54.669 54.000 -0.003 0.000 0.874 266 D CB 0.288 41.086 40.800 -0.002 0.000 0.968 266 D HN 0.323 nan 8.370 nan 0.000 0.510 267 Q N 0.786 120.584 119.800 -0.002 0.000 2.297 267 Q HA -0.055 4.285 4.340 0.000 0.000 0.208 267 Q C 0.192 176.191 176.000 -0.002 0.000 0.981 267 Q CA 1.004 56.806 55.803 -0.002 0.000 0.876 267 Q CB 0.157 28.894 28.738 -0.002 0.000 0.921 267 Q HN 0.480 nan 8.270 nan 0.000 0.446 268 D N 0.000 120.399 120.400 -0.002 0.000 6.856 268 D HA 0.000 4.640 4.640 0.000 0.000 0.175 268 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 268 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683