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 3bd0_1_B DATA FIRST_RESID 5 DATA SEQUENCE VVCREASHAG SWYTASGPQL NAQLEGWLSQ VQSTKRPARA IIAPHAGYTY DATA SEQUENCE CGSCAAHAYK QVDPSITRRI FILGPSHHVP LSRCALSSVD IYRTPLYDLR DATA SEQUENCE IDQKIYGELW KTGMFERMSL QTDEDEHSIE MHLPYTAKAM ESHKDEFTII DATA SEQUENCE PVLVGALSES KEQEFGKLFS KYLADPSNLF VVSSDFCHWG QRFRYSYYDE DATA SEQUENCE SQGEIYRSIE HLDKMGMSII EQLDPVSFSN YLKKYHNTIC GRHPIGVLLN DATA SEQUENCE AITELQKNGM NMSFSFLNYA QSSQCRNWQD SSVSYAAGAL TVH 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.096 176.094 0.003 0.000 1.182 5 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 5 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 6 V N -1.182 118.734 119.914 0.004 0.000 3.431 6 V HA 0.290 4.410 4.120 -0.001 0.000 0.253 6 V C 0.612 176.720 176.094 0.023 0.000 1.184 6 V CA 0.320 62.625 62.300 0.007 0.000 1.104 6 V CB 0.492 32.314 31.823 -0.002 0.000 0.799 6 V HN 0.743 nan 8.190 nan 0.000 0.462 7 C N 1.804 121.118 119.300 0.023 0.000 2.382 7 C HA 0.593 5.053 4.460 -0.001 0.000 0.327 7 C C 0.394 175.398 174.990 0.023 0.000 1.250 7 C CA -0.827 58.212 59.018 0.035 0.000 1.707 7 C CB 0.983 28.736 27.740 0.021 0.000 2.272 7 C HN 0.541 nan 8.230 nan 0.000 0.506 8 R N 2.838 123.355 120.500 0.028 0.000 2.202 8 R HA 0.201 4.540 4.340 -0.001 0.000 0.334 8 R C -0.055 176.190 176.300 -0.092 0.000 1.036 8 R CA -0.144 55.908 56.100 -0.080 0.000 0.878 8 R CB 0.480 30.610 30.300 -0.282 0.000 1.067 8 R HN 0.721 nan 8.270 nan 0.000 0.457 9 E N 2.392 122.547 120.200 -0.076 0.000 2.390 9 E HA 0.034 4.383 4.350 -0.001 0.000 0.261 9 E C -0.251 176.309 176.600 -0.067 0.000 1.076 9 E CA -0.016 56.350 56.400 -0.056 0.000 0.905 9 E CB 0.958 30.627 29.700 -0.052 0.000 0.984 9 E HN 0.649 nan 8.360 nan 0.000 0.427 10 A N 2.063 124.868 122.820 -0.024 0.000 3.048 10 A HA 0.042 4.362 4.320 -0.001 0.000 0.264 10 A C 1.333 178.905 177.584 -0.019 0.000 1.796 10 A CA 0.139 52.192 52.037 0.027 0.000 1.445 10 A CB -0.912 18.145 19.000 0.094 0.000 1.074 10 A HN 0.504 nan 8.150 nan 0.000 0.621 11 S N 0.067 115.723 115.700 -0.072 0.000 2.469 11 S HA -0.155 4.315 4.470 -0.001 0.000 0.238 11 S C 1.149 175.524 174.600 -0.375 0.000 0.998 11 S CA 1.405 59.473 58.200 -0.219 0.000 0.957 11 S CB -0.461 62.568 63.200 -0.285 0.000 0.764 11 S HN 0.786 nan 8.310 nan 0.000 0.514 12 H N 0.640 119.658 119.070 -0.086 0.000 2.755 12 H HA 0.513 5.069 4.556 -0.000 0.000 0.273 12 H C 0.960 176.091 175.328 -0.329 0.000 1.055 12 H CA 0.174 56.156 56.048 -0.110 0.000 1.191 12 H CB 0.094 29.745 29.762 -0.184 0.000 1.536 12 H HN 0.494 nan 8.280 nan 0.000 0.529 13 A N 0.655 123.227 122.820 -0.414 0.000 2.511 13 A HA 0.383 4.703 4.320 -0.001 0.000 0.242 13 A C 1.540 178.891 177.584 -0.388 0.000 1.069 13 A CA 1.070 52.644 52.037 -0.772 0.000 0.763 13 A CB -0.167 18.631 19.000 -0.335 0.000 1.001 13 A HN 0.579 nan 8.150 nan 0.000 0.498 14 G N 0.864 109.446 108.800 -0.364 0.000 2.399 14 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.216 14 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.216 14 G C 1.466 176.304 174.900 -0.103 0.000 1.096 14 G CA 1.087 46.089 45.100 -0.163 0.000 0.650 14 G HN 1.905 nan 8.290 nan 0.000 0.512 15 S N -0.857 114.806 115.700 -0.063 0.000 2.433 15 S HA 0.177 4.647 4.470 -0.001 0.000 0.216 15 S C 1.759 176.358 174.600 -0.002 0.000 1.031 15 S CA 1.271 59.478 58.200 0.011 0.000 0.931 15 S CB -0.432 62.843 63.200 0.126 0.000 0.875 15 S HN 0.506 nan 8.310 nan 0.000 0.553 16 W N 2.712 123.958 121.300 -0.090 0.000 2.467 16 W HA 0.284 4.943 4.660 -0.001 0.000 0.275 16 W C 0.664 177.205 176.519 0.037 0.000 1.239 16 W CA 0.231 57.569 57.345 -0.011 0.000 1.266 16 W CB -0.209 29.262 29.460 0.018 0.000 1.112 16 W HN 0.541 nan 8.180 nan 0.000 0.576 17 Y N -4.663 115.687 120.300 0.083 0.000 2.670 17 Y HA 0.582 5.132 4.550 -0.001 0.000 0.334 17 Y C -0.039 175.887 175.900 0.044 0.000 1.185 17 Y CA -2.409 55.683 58.100 -0.013 0.000 1.053 17 Y CB 0.040 38.304 38.460 -0.326 0.000 1.298 17 Y HN -0.438 nan 8.280 nan 0.000 0.459 18 T N 1.525 116.199 114.554 0.201 0.000 2.902 18 T HA 0.342 4.692 4.350 -0.001 0.000 0.301 18 T C 1.165 175.894 174.700 0.048 0.000 1.012 18 T CA 0.536 62.689 62.100 0.089 0.000 1.151 18 T CB 1.152 70.085 68.868 0.109 0.000 0.946 18 T HN 0.905 nan 8.240 nan 0.000 0.542 19 A N 3.019 125.819 122.820 -0.034 0.000 2.016 19 A HA 0.129 4.449 4.320 -0.001 0.000 0.217 19 A C 1.661 179.256 177.584 0.018 0.000 1.162 19 A CA 0.331 52.347 52.037 -0.035 0.000 0.662 19 A CB -0.082 18.881 19.000 -0.062 0.000 0.812 19 A HN 0.685 nan 8.150 nan 0.000 0.450 20 S N 0.332 116.044 115.700 0.020 0.000 2.414 20 S HA 0.373 4.842 4.470 -0.001 0.000 0.290 20 S C 1.453 176.071 174.600 0.029 0.000 1.160 20 S CA 0.041 58.252 58.200 0.018 0.000 1.069 20 S CB 0.489 63.691 63.200 0.005 0.000 1.012 20 S HN 0.506 nan 8.310 nan 0.000 0.510 21 G N 6.930 115.749 108.800 0.031 0.000 2.553 21 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.218 21 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.218 21 G C -0.969 173.938 174.900 0.011 0.000 1.195 21 G CA 0.929 46.047 45.100 0.031 0.000 0.779 21 G HN 0.633 nan 8.290 nan 0.000 0.577 22 P HA -0.133 nan 4.420 nan 0.000 0.216 22 P C 1.965 179.247 177.300 -0.029 0.000 1.157 22 P CA 1.587 64.681 63.100 -0.010 0.000 0.880 22 P CB -0.081 31.614 31.700 -0.008 0.000 0.791 23 Q N -1.401 118.384 119.800 -0.025 0.000 2.046 23 Q HA -0.136 4.204 4.340 -0.001 0.000 0.200 23 Q C 2.127 178.088 176.000 -0.066 0.000 0.975 23 Q CA 0.962 56.738 55.803 -0.044 0.000 0.836 23 Q CB -0.770 27.952 28.738 -0.027 0.000 0.896 23 Q HN 0.120 nan 8.270 nan 0.000 0.428 24 L N 1.043 122.251 121.223 -0.025 0.000 2.017 24 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 24 L C 1.846 178.655 176.870 -0.101 0.000 1.073 24 L CA 2.025 56.855 54.840 -0.017 0.000 0.745 24 L CB -0.627 41.478 42.059 0.076 0.000 0.894 24 L HN 0.180 nan 8.230 nan 0.000 0.432 25 N N -0.481 118.172 118.700 -0.079 0.000 2.104 25 N HA -0.209 4.531 4.740 -0.001 0.000 0.190 25 N C 1.823 177.251 175.510 -0.136 0.000 1.024 25 N CA 1.706 54.699 53.050 -0.096 0.000 0.853 25 N CB -0.258 38.202 38.487 -0.045 0.000 1.008 25 N HN 0.504 nan 8.380 nan 0.000 0.424 26 A N 0.084 122.823 122.820 -0.136 0.000 1.902 26 A HA -0.187 4.133 4.320 -0.001 0.000 0.217 26 A C 2.146 179.562 177.584 -0.280 0.000 1.181 26 A CA 1.384 53.321 52.037 -0.166 0.000 0.623 26 A CB -0.690 18.229 19.000 -0.135 0.000 0.818 26 A HN 0.485 nan 8.150 nan 0.000 0.443 27 Q N -0.559 119.018 119.800 -0.371 0.000 2.020 27 Q HA -0.132 4.208 4.340 -0.001 0.000 0.202 27 Q C 2.120 177.623 176.000 -0.829 0.000 0.982 27 Q CA 1.645 57.019 55.803 -0.716 0.000 0.838 27 Q CB -0.325 27.991 28.738 -0.704 0.000 0.899 27 Q HN 0.692 nan 8.270 nan 0.000 0.423 28 L N 0.696 121.618 121.223 -0.501 0.000 2.079 28 L HA -0.211 4.129 4.340 -0.001 0.000 0.210 28 L C 2.414 179.184 176.870 -0.166 0.000 1.081 28 L CA 0.906 55.544 54.840 -0.336 0.000 0.752 28 L CB -0.423 41.386 42.059 -0.417 0.000 0.896 28 L HN 0.223 nan 8.230 nan 0.000 0.433 29 E N 0.268 120.357 120.200 -0.183 0.000 2.058 29 E HA -0.189 4.160 4.350 -0.001 0.000 0.194 29 E C 2.194 178.737 176.600 -0.096 0.000 0.997 29 E CA 1.491 57.827 56.400 -0.106 0.000 0.801 29 E CB -0.364 29.270 29.700 -0.110 0.000 0.746 29 E HN 0.554 nan 8.360 nan 0.000 0.450 30 G N 0.713 109.390 108.800 -0.204 0.000 2.446 30 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.217 30 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.217 30 G C 1.245 176.133 174.900 -0.020 0.000 1.168 30 G CA 0.700 45.692 45.100 -0.180 0.000 0.771 30 G HN 0.222 nan 8.290 nan 0.000 0.551 31 W N 0.611 121.897 121.300 -0.024 0.000 2.358 31 W HA 0.136 4.796 4.660 -0.000 0.000 0.303 31 W C 2.539 179.053 176.519 -0.008 0.000 1.208 31 W CA 0.214 57.559 57.345 -0.000 0.000 1.274 31 W CB -1.223 28.256 29.460 0.032 0.000 1.138 31 W HN 0.154 nan 8.180 nan 0.000 0.515 32 L N 0.864 122.219 121.223 0.221 0.000 2.141 32 L HA -0.206 4.134 4.340 -0.001 0.000 0.209 32 L C 2.635 179.533 176.870 0.046 0.000 1.094 32 L CA 1.791 56.706 54.840 0.124 0.000 0.763 32 L CB -0.823 41.304 42.059 0.113 0.000 0.908 32 L HN -0.046 nan 8.230 nan 0.000 0.437 33 S N -1.325 114.397 115.700 0.037 0.000 2.453 33 S HA -0.188 4.282 4.470 -0.001 0.000 0.231 33 S C 1.727 176.334 174.600 0.011 0.000 1.005 33 S CA 0.577 58.785 58.200 0.012 0.000 0.949 33 S CB -0.231 62.969 63.200 0.001 0.000 0.774 33 S HN 0.491 nan 8.310 nan 0.000 0.510 34 Q N 0.541 120.356 119.800 0.025 0.000 2.432 34 Q HA 0.238 4.577 4.340 -0.001 0.000 0.205 34 Q C -0.352 175.620 176.000 -0.046 0.000 0.945 34 Q CA 0.197 56.011 55.803 0.018 0.000 0.924 34 Q CB 0.278 29.059 28.738 0.071 0.000 1.016 34 Q HN 0.402 nan 8.270 nan 0.000 0.503 35 V N 2.210 122.060 119.914 -0.108 0.000 2.472 35 V HA 0.131 4.250 4.120 -0.001 0.000 0.290 35 V C -0.100 175.944 176.094 -0.083 0.000 1.037 35 V CA -0.743 61.436 62.300 -0.202 0.000 0.908 35 V CB 1.401 33.019 31.823 -0.343 0.000 0.985 35 V HN 0.207 nan 8.190 nan 0.000 0.454 36 Q N 2.753 122.524 119.800 -0.048 0.000 2.245 36 Q HA 0.538 4.877 4.340 -0.001 0.000 0.256 36 Q C -0.535 175.455 176.000 -0.018 0.000 0.942 36 Q CA -0.575 55.216 55.803 -0.020 0.000 0.896 36 Q CB 1.502 30.239 28.738 -0.002 0.000 1.272 36 Q HN 0.564 nan 8.270 nan 0.000 0.442 37 S N 2.129 117.819 115.700 -0.017 0.000 2.515 37 S HA 0.062 4.532 4.470 -0.001 0.000 0.285 37 S C 0.657 175.249 174.600 -0.013 0.000 1.265 37 S CA 0.358 58.547 58.200 -0.019 0.000 1.079 37 S CB 0.665 63.854 63.200 -0.017 0.000 0.877 37 S HN 0.855 nan 8.310 nan 0.000 0.493 38 T N -0.121 114.422 114.554 -0.018 0.000 2.993 38 T HA 0.247 4.597 4.350 -0.001 0.000 0.260 38 T C 0.718 175.402 174.700 -0.027 0.000 0.939 38 T CA -0.367 61.725 62.100 -0.013 0.000 0.886 38 T CB 0.156 69.023 68.868 -0.002 0.000 1.209 38 T HN 0.326 nan 8.240 nan 0.000 0.518 39 K N 1.181 121.549 120.400 -0.053 0.000 2.469 39 K HA 0.385 4.704 4.320 -0.001 0.000 0.204 39 K C 0.226 176.768 176.600 -0.096 0.000 1.047 39 K CA -0.289 55.947 56.287 -0.085 0.000 1.072 39 K CB 0.816 33.233 32.500 -0.139 0.000 0.863 39 K HN 0.381 nan 8.250 nan 0.000 0.530 40 R N 2.343 122.803 120.500 -0.066 0.000 2.623 40 R HA 0.077 4.417 4.340 -0.001 0.000 0.271 40 R C -2.036 174.231 176.300 -0.056 0.000 1.043 40 R CA -0.937 55.128 56.100 -0.059 0.000 1.083 40 R CB 0.005 30.283 30.300 -0.037 0.000 0.974 40 R HN -0.047 nan 8.270 nan 0.000 0.436 41 P HA 0.184 nan 4.420 nan 0.000 0.295 41 P C -1.033 176.216 177.300 -0.085 0.000 1.354 41 P CA -0.506 62.560 63.100 -0.056 0.000 0.814 41 P CB 1.406 33.088 31.700 -0.029 0.000 0.935 42 A N 3.711 126.468 122.820 -0.106 0.000 2.580 42 A HA -0.042 4.278 4.320 -0.001 0.000 0.244 42 A C 1.445 178.972 177.584 -0.095 0.000 1.045 42 A CA 0.140 52.092 52.037 -0.142 0.000 0.761 42 A CB -0.003 18.892 19.000 -0.175 0.000 0.962 42 A HN 0.536 nan 8.150 nan 0.000 0.512 43 R N 1.535 121.977 120.500 -0.098 0.000 2.156 43 R HA 0.395 4.735 4.340 -0.001 0.000 0.207 43 R C 0.513 176.820 176.300 0.012 0.000 1.040 43 R CA 1.489 57.572 56.100 -0.029 0.000 1.013 43 R CB 0.104 30.378 30.300 -0.044 0.000 0.931 43 R HN 0.972 nan 8.270 nan 0.000 0.465 44 A N 0.030 122.820 122.820 -0.050 0.000 2.566 44 A HA 0.681 5.000 4.320 -0.001 0.000 0.292 44 A C -1.163 176.348 177.584 -0.122 0.000 1.112 44 A CA -0.848 51.183 52.037 -0.010 0.000 0.707 44 A CB 1.112 20.136 19.000 0.039 0.000 1.302 44 A HN 0.273 nan 8.150 nan 0.000 0.409 45 I N -1.841 118.663 120.570 -0.110 0.000 2.865 45 I HA 0.766 4.936 4.170 -0.001 0.000 0.302 45 I C -1.290 174.794 176.117 -0.055 0.000 1.140 45 I CA -0.949 60.236 61.300 -0.190 0.000 1.021 45 I CB 2.129 39.916 38.000 -0.355 0.000 1.233 45 I HN 0.475 nan 8.210 nan 0.000 0.427 46 I N 3.449 124.037 120.570 0.030 0.000 2.433 46 I HA 0.816 4.986 4.170 -0.001 0.000 0.292 46 I C -0.180 175.998 176.117 0.102 0.000 1.001 46 I CA -0.486 60.879 61.300 0.108 0.000 1.119 46 I CB 1.877 40.009 38.000 0.221 0.000 1.289 46 I HN 0.877 nan 8.210 nan 0.000 0.438 47 A N 8.220 131.124 122.820 0.140 0.000 2.549 47 A HA 0.838 5.158 4.320 -0.001 0.000 0.297 47 A C -2.856 174.959 177.584 0.385 0.000 1.061 47 A CA -1.485 50.685 52.037 0.223 0.000 0.690 47 A CB 1.776 20.890 19.000 0.190 0.000 1.287 47 A HN 0.359 nan 8.150 nan 0.000 0.402 48 P HA 0.173 nan 4.420 nan 0.000 0.272 48 P C -0.402 177.077 177.300 0.298 0.000 1.240 48 P CA 0.325 63.586 63.100 0.269 0.000 0.791 48 P CB 0.307 32.091 31.700 0.140 0.000 0.978 49 H N -1.357 117.891 119.070 0.296 0.000 2.885 49 H HA 0.498 5.054 4.556 -0.001 0.000 0.254 49 H C 0.026 175.548 175.328 0.323 0.000 1.185 49 H CA -0.616 55.565 56.048 0.221 0.000 1.029 49 H CB -0.050 29.856 29.762 0.239 0.000 1.743 49 H HN 0.356 nan 8.280 nan 0.000 0.632 50 A N 1.338 124.334 122.820 0.294 0.000 2.366 50 A HA 0.455 4.775 4.320 -0.001 0.000 0.250 50 A C 1.106 178.893 177.584 0.338 0.000 1.099 50 A CA 0.238 52.471 52.037 0.328 0.000 0.794 50 A CB -0.263 18.814 19.000 0.128 0.000 1.056 50 A HN 0.537 nan 8.150 nan 0.000 0.499 51 G N -1.372 107.585 108.800 0.262 0.000 2.414 51 G HA2 0.224 4.184 3.960 -0.001 0.000 0.236 51 G HA3 0.224 4.184 3.960 -0.001 0.000 0.236 51 G C 0.472 175.602 174.900 0.383 0.000 1.293 51 G CA -0.013 45.263 45.100 0.293 0.000 0.869 51 G HN 0.719 nan 8.290 nan 0.000 0.556 52 Y N 0.656 121.120 120.300 0.274 0.000 2.256 52 Y HA -0.192 4.358 4.550 -0.001 0.000 0.288 52 Y C 3.217 179.200 175.900 0.139 0.000 1.155 52 Y CA 1.021 59.238 58.100 0.196 0.000 1.203 52 Y CB 0.109 38.798 38.460 0.382 0.000 0.980 52 Y HN 0.533 nan 8.280 nan 0.000 0.530 53 T N -0.666 114.109 114.554 0.367 0.000 2.929 53 T HA -0.175 4.174 4.350 -0.001 0.000 0.271 53 T C 0.816 175.472 174.700 -0.072 0.000 1.085 53 T CA 1.389 63.579 62.100 0.150 0.000 1.125 53 T CB -0.268 68.608 68.868 0.014 0.000 0.874 53 T HN 0.359 nan 8.240 nan 0.000 0.494 54 Y N -0.805 119.486 120.300 -0.016 0.000 2.500 54 Y HA 0.209 4.759 4.550 -0.000 0.000 0.284 54 Y C 2.549 178.255 175.900 -0.325 0.000 1.118 54 Y CA -0.122 57.934 58.100 -0.074 0.000 1.241 54 Y CB -0.204 38.273 38.460 0.027 0.000 1.171 54 Y HN 0.441 nan 8.280 nan 0.000 0.540 55 C N -1.485 117.630 119.300 -0.308 0.000 3.336 55 C HA 0.589 5.049 4.460 -0.001 0.000 0.291 55 C C 2.361 177.078 174.990 -0.455 0.000 1.363 55 C CA 0.057 58.690 59.018 -0.642 0.000 1.737 55 C CB -0.732 26.433 27.740 -0.958 0.000 2.274 55 C HN 0.489 nan 8.230 nan 0.000 0.663 56 G N 2.252 110.683 108.800 -0.615 0.000 2.422 56 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.218 56 G HA3 -0.098 3.861 3.960 -0.001 0.000 0.218 56 G C 1.729 175.903 174.900 -1.210 0.000 1.146 56 G CA 1.495 45.930 45.100 -1.109 0.000 0.769 56 G HN 0.738 nan 8.290 nan 0.000 0.547 57 S N -0.839 114.131 115.700 -1.216 0.000 2.496 57 S HA -0.067 4.403 4.470 -0.001 0.000 0.224 57 S C 2.204 176.710 174.600 -0.156 0.000 0.996 57 S CA 0.717 58.480 58.200 -0.728 0.000 0.927 57 S CB -0.463 62.439 63.200 -0.495 0.000 0.774 57 S HN 0.425 nan 8.310 nan 0.000 0.524 58 C N 2.253 121.445 119.300 -0.179 0.000 2.518 58 C HA 0.318 4.778 4.460 -0.001 0.000 0.279 58 C C 3.062 178.066 174.990 0.022 0.000 1.279 58 C CA 0.771 59.775 59.018 -0.023 0.000 1.703 58 C CB -1.435 26.267 27.740 -0.063 0.000 2.072 58 C HN 0.634 nan 8.230 nan 0.000 0.487 59 A N 0.503 123.265 122.820 -0.096 0.000 1.972 59 A HA 0.104 4.424 4.320 -0.001 0.000 0.219 59 A C 2.435 179.908 177.584 -0.184 0.000 1.169 59 A CA 2.056 54.016 52.037 -0.128 0.000 0.635 59 A CB -1.056 17.810 19.000 -0.224 0.000 0.810 59 A HN 0.912 nan 8.150 nan 0.000 0.446 60 A N -1.033 121.709 122.820 -0.129 0.000 1.978 60 A HA -0.234 4.086 4.320 -0.001 0.000 0.220 60 A C 1.973 179.547 177.584 -0.016 0.000 1.170 60 A CA 1.585 53.629 52.037 0.012 0.000 0.636 60 A CB -0.963 18.134 19.000 0.161 0.000 0.810 60 A HN 0.717 nan 8.150 nan 0.000 0.448 61 H N -0.831 118.227 119.070 -0.020 0.000 2.423 61 H HA -0.026 4.530 4.556 -0.000 0.000 0.297 61 H C 2.511 177.799 175.328 -0.066 0.000 1.075 61 H CA 1.323 57.358 56.048 -0.021 0.000 1.342 61 H CB -0.075 29.681 29.762 -0.010 0.000 1.395 61 H HN 0.581 nan 8.280 nan 0.000 0.530 62 A N 0.580 123.401 122.820 0.001 0.000 1.843 62 A HA -0.136 4.184 4.320 -0.001 0.000 0.213 62 A C 1.983 179.436 177.584 -0.218 0.000 1.202 62 A CA 0.877 52.817 52.037 -0.163 0.000 0.607 62 A CB -1.022 17.824 19.000 -0.257 0.000 0.847 62 A HN 0.300 nan 8.150 nan 0.000 0.445 63 Y N 0.026 120.223 120.300 -0.170 0.000 2.403 63 Y HA -0.137 4.412 4.550 -0.000 0.000 0.291 63 Y C 2.262 178.123 175.900 -0.065 0.000 1.143 63 Y CA 1.667 59.692 58.100 -0.125 0.000 1.257 63 Y CB -0.090 38.282 38.460 -0.147 0.000 0.984 63 Y HN 0.298 nan 8.280 nan 0.000 0.550 64 K N 0.290 120.728 120.400 0.063 0.000 2.362 64 K HA -0.128 4.192 4.320 -0.001 0.000 0.200 64 K C 1.362 177.952 176.600 -0.017 0.000 1.046 64 K CA 1.023 57.325 56.287 0.024 0.000 0.952 64 K CB 0.047 32.538 32.500 -0.014 0.000 0.753 64 K HN 0.174 nan 8.250 nan 0.000 0.466 65 Q N -0.076 119.692 119.800 -0.054 0.000 2.403 65 Q HA 0.100 4.440 4.340 -0.001 0.000 0.203 65 Q C -0.215 175.736 176.000 -0.083 0.000 0.932 65 Q CA 0.115 55.869 55.803 -0.082 0.000 0.945 65 Q CB 0.280 28.941 28.738 -0.129 0.000 1.045 65 Q HN 0.047 nan 8.270 nan 0.000 0.511 66 V N 2.535 122.413 119.914 -0.060 0.000 2.530 66 V HA 0.071 4.191 4.120 -0.001 0.000 0.282 66 V C 0.204 176.279 176.094 -0.031 0.000 1.048 66 V CA -0.417 61.854 62.300 -0.048 0.000 0.997 66 V CB 1.338 33.150 31.823 -0.018 0.000 0.987 66 V HN 0.054 nan 8.190 nan 0.000 0.477 67 D N 6.795 127.176 120.400 -0.031 0.000 2.443 67 D HA 0.305 4.945 4.640 -0.001 0.000 0.221 67 D C -1.726 174.564 176.300 -0.017 0.000 1.097 67 D CA -1.936 52.051 54.000 -0.021 0.000 0.865 67 D CB 2.164 42.959 40.800 -0.009 0.000 1.034 67 D HN 0.223 nan 8.370 nan 0.000 0.511 68 P HA -0.119 nan 4.420 nan 0.000 0.218 68 P C 1.098 178.424 177.300 0.044 0.000 1.148 68 P CA 0.903 63.948 63.100 -0.091 0.000 0.822 68 P CB 0.311 31.866 31.700 -0.242 0.000 0.784 69 S N -1.527 114.213 115.700 0.067 0.000 2.453 69 S HA 0.004 4.474 4.470 -0.001 0.000 0.231 69 S C 1.808 176.525 174.600 0.196 0.000 1.005 69 S CA 0.855 59.226 58.200 0.285 0.000 0.949 69 S CB -0.703 62.610 63.200 0.187 0.000 0.774 69 S HN 0.163 nan 8.310 nan 0.000 0.510 70 I N 0.526 121.167 120.570 0.117 0.000 3.445 70 I HA 0.046 4.216 4.170 -0.001 0.000 0.288 70 I C 0.243 176.414 176.117 0.090 0.000 1.198 70 I CA 0.427 61.779 61.300 0.086 0.000 1.417 70 I CB 0.073 38.105 38.000 0.054 0.000 1.205 70 I HN 0.072 nan 8.210 nan 0.000 0.448 71 T N 1.684 116.286 114.554 0.080 0.000 2.851 71 T HA 0.167 4.516 4.350 -0.001 0.000 0.298 71 T C 0.731 175.496 174.700 0.108 0.000 0.977 71 T CA 0.068 62.214 62.100 0.076 0.000 1.126 71 T CB 1.547 70.431 68.868 0.027 0.000 0.916 71 T HN 0.059 nan 8.240 nan 0.000 0.529 72 R N 1.399 121.980 120.500 0.135 0.000 2.507 72 R HA 0.286 4.626 4.340 -0.001 0.000 0.230 72 R C 0.088 176.509 176.300 0.203 0.000 0.897 72 R CA 0.327 56.536 56.100 0.181 0.000 1.006 72 R CB 0.612 30.996 30.300 0.139 0.000 1.341 72 R HN 0.430 nan 8.270 nan 0.000 0.604 73 R N 0.134 120.731 120.500 0.162 0.000 2.483 73 R HA 0.501 4.840 4.340 -0.001 0.000 0.303 73 R C -0.995 175.363 176.300 0.098 0.000 0.987 73 R CA -0.415 55.749 56.100 0.107 0.000 0.881 73 R CB 2.102 32.456 30.300 0.090 0.000 1.177 73 R HN -0.078 nan 8.270 nan 0.000 0.451 74 I N 3.903 124.493 120.570 0.034 0.000 2.330 74 I HA 0.290 4.459 4.170 -0.001 0.000 0.289 74 I C -0.611 175.431 176.117 -0.126 0.000 1.001 74 I CA -0.522 60.787 61.300 0.015 0.000 1.193 74 I CB 0.778 38.795 38.000 0.028 0.000 1.345 74 I HN 0.347 nan 8.210 nan 0.000 0.461 75 F N 6.919 126.651 119.950 -0.363 0.000 2.410 75 F HA 0.453 4.980 4.527 -0.000 0.000 0.348 75 F C 0.327 175.934 175.800 -0.322 0.000 1.106 75 F CA -0.316 57.385 58.000 -0.498 0.000 1.163 75 F CB 0.712 38.990 39.000 -1.203 0.000 1.129 75 F HN 0.206 nan 8.300 nan 0.000 0.516 76 I N 5.238 125.779 120.570 -0.047 0.000 2.411 76 I HA 0.274 4.443 4.170 -0.001 0.000 0.284 76 I C -1.018 175.105 176.117 0.009 0.000 1.012 76 I CA -0.390 60.905 61.300 -0.008 0.000 1.119 76 I CB 1.236 39.272 38.000 0.060 0.000 1.261 76 I HN 0.314 nan 8.210 nan 0.000 0.448 77 L N 6.391 127.607 121.223 -0.012 0.000 2.277 77 L HA 0.628 4.967 4.340 -0.001 0.000 0.284 77 L C 0.454 177.334 176.870 0.017 0.000 1.028 77 L CA -0.434 54.402 54.840 -0.006 0.000 0.835 77 L CB 1.105 43.133 42.059 -0.051 0.000 1.215 77 L HN 0.651 nan 8.230 nan 0.000 0.425 78 G N 3.566 112.388 108.800 0.037 0.000 2.420 78 G HA2 0.703 4.663 3.960 -0.001 0.000 0.331 78 G HA3 0.703 4.663 3.960 -0.001 0.000 0.331 78 G C -2.820 172.067 174.900 -0.022 0.000 1.168 78 G CA -1.260 43.855 45.100 0.026 0.000 0.936 78 G HN 0.249 nan 8.290 nan 0.000 0.479 79 P HA 0.212 nan 4.420 nan 0.000 0.276 79 P C 0.023 177.227 177.300 -0.161 0.000 1.244 79 P CA -0.314 62.723 63.100 -0.105 0.000 0.801 79 P CB 1.389 33.002 31.700 -0.145 0.000 1.006 80 S N 0.642 116.259 115.700 -0.138 0.000 2.499 80 S HA 0.273 4.743 4.470 -0.001 0.000 0.279 80 S C 0.481 174.955 174.600 -0.210 0.000 1.219 80 S CA -0.227 57.901 58.200 -0.120 0.000 1.062 80 S CB 0.277 63.449 63.200 -0.046 0.000 0.978 80 S HN 0.399 nan 8.310 nan 0.000 0.489 81 H N 0.825 119.697 119.070 -0.331 0.000 2.516 81 H HA 0.199 4.755 4.556 -0.000 0.000 0.284 81 H C 1.471 176.682 175.328 -0.196 0.000 0.999 81 H CA 1.201 57.056 56.048 -0.321 0.000 1.303 81 H CB 0.023 29.484 29.762 -0.502 0.000 1.452 81 H HN 0.706 nan 8.280 nan 0.000 0.530 82 H N -0.202 118.945 119.070 0.129 0.000 2.361 82 H HA 0.156 4.712 4.556 -0.000 0.000 0.308 82 H C 0.663 176.029 175.328 0.063 0.000 1.053 82 H CA 0.970 57.076 56.048 0.096 0.000 1.377 82 H CB -0.155 29.657 29.762 0.083 0.000 1.434 82 H HN 0.118 nan 8.280 nan 0.000 0.548 83 V N 1.464 121.475 119.914 0.161 0.000 2.716 83 V HA 0.371 4.491 4.120 -0.001 0.000 0.304 83 V C -2.107 174.022 176.094 0.059 0.000 1.053 83 V CA -2.151 60.209 62.300 0.100 0.000 0.984 83 V CB 1.414 33.289 31.823 0.087 0.000 1.021 83 V HN 0.064 nan 8.190 nan 0.000 0.467 84 P HA 0.466 nan 4.420 nan 0.000 0.276 84 P C -1.101 176.210 177.300 0.019 0.000 1.235 84 P CA -0.057 63.059 63.100 0.027 0.000 0.772 84 P CB 1.369 33.086 31.700 0.027 0.000 0.871 85 L N 3.001 124.223 121.223 -0.002 0.000 2.596 85 L HA 0.252 4.591 4.340 -0.001 0.000 0.265 85 L C 0.651 177.496 176.870 -0.041 0.000 0.962 85 L CA 0.134 54.968 54.840 -0.009 0.000 0.891 85 L CB 1.543 43.598 42.059 -0.006 0.000 1.248 85 L HN 0.395 nan 8.230 nan 0.000 0.410 86 S N 3.646 119.328 115.700 -0.031 0.000 2.556 86 S HA 0.268 4.737 4.470 -0.001 0.000 0.216 86 S C 0.756 175.329 174.600 -0.045 0.000 0.970 86 S CA -0.135 58.035 58.200 -0.049 0.000 0.912 86 S CB -0.028 63.155 63.200 -0.028 0.000 0.790 86 S HN 0.751 nan 8.310 nan 0.000 0.504 87 R N -0.068 120.410 120.500 -0.037 0.000 2.926 87 R HA 0.608 4.948 4.340 -0.001 0.000 0.106 87 R C -1.000 175.195 176.300 -0.176 0.000 0.788 87 R CA -0.362 55.713 56.100 -0.042 0.000 0.536 87 R CB -0.098 30.249 30.300 0.078 0.000 0.665 87 R HN 0.203 nan 8.270 nan 0.000 0.348 88 C N 0.782 119.950 119.300 -0.222 0.000 2.561 88 C HA 0.902 5.362 4.460 -0.001 0.000 0.319 88 C C -0.125 174.940 174.990 0.125 0.000 1.198 88 C CA -0.333 58.569 59.018 -0.193 0.000 1.665 88 C CB 1.366 28.771 27.740 -0.560 0.000 2.258 88 C HN 0.798 nan 8.230 nan 0.000 0.493 89 A N 2.591 125.532 122.820 0.201 0.000 2.374 89 A HA 0.940 5.259 4.320 -0.001 0.000 0.317 89 A C -1.083 176.666 177.584 0.276 0.000 1.094 89 A CA -0.432 51.770 52.037 0.274 0.000 0.765 89 A CB 0.731 19.840 19.000 0.181 0.000 1.268 89 A HN 0.849 nan 8.150 nan 0.000 0.438 90 L N 0.721 122.072 121.223 0.213 0.000 2.322 90 L HA 0.591 4.931 4.340 -0.001 0.000 0.269 90 L C 0.894 177.839 176.870 0.125 0.000 1.012 90 L CA -0.779 54.092 54.840 0.051 0.000 0.815 90 L CB 1.850 43.634 42.059 -0.458 0.000 1.295 90 L HN 0.732 nan 8.230 nan 0.000 0.438 91 S N -0.121 115.758 115.700 0.299 0.000 2.579 91 S HA 0.076 4.546 4.470 -0.001 0.000 0.275 91 S C 0.904 175.617 174.600 0.189 0.000 1.345 91 S CA 0.002 58.376 58.200 0.289 0.000 1.031 91 S CB 0.862 64.277 63.200 0.358 0.000 0.892 91 S HN 0.736 nan 8.310 nan 0.000 0.529 92 S N 2.282 118.049 115.700 0.112 0.000 2.554 92 S HA 0.267 4.736 4.470 -0.001 0.000 0.226 92 S C 0.418 175.041 174.600 0.038 0.000 0.980 92 S CA 0.022 58.237 58.200 0.025 0.000 0.939 92 S CB -0.659 62.533 63.200 -0.013 0.000 0.832 92 S HN 0.815 nan 8.310 nan 0.000 0.486 93 V N -1.447 118.522 119.914 0.091 0.000 3.267 93 V HA 0.601 4.721 4.120 -0.001 0.000 0.317 93 V C 0.280 176.389 176.094 0.025 0.000 1.131 93 V CA -0.708 61.633 62.300 0.068 0.000 1.031 93 V CB 1.038 32.925 31.823 0.107 0.000 1.159 93 V HN 0.083 nan 8.190 nan 0.000 0.454 94 D N -0.229 120.172 120.400 0.001 0.000 2.380 94 D HA 0.345 4.985 4.640 -0.001 0.000 0.212 94 D C 0.281 176.538 176.300 -0.073 0.000 1.021 94 D CA 1.006 54.970 54.000 -0.060 0.000 0.884 94 D CB 1.089 41.859 40.800 -0.051 0.000 1.001 94 D HN 0.479 nan 8.370 nan 0.000 0.506 95 I N 0.655 121.238 120.570 0.022 0.000 2.619 95 I HA 0.168 4.338 4.170 -0.001 0.000 0.292 95 I C -1.354 174.914 176.117 0.252 0.000 1.100 95 I CA -0.882 60.452 61.300 0.056 0.000 1.043 95 I CB 2.496 40.515 38.000 0.032 0.000 1.239 95 I HN -0.254 nan 8.210 nan 0.000 0.420 96 Y N 5.388 125.666 120.300 -0.038 0.000 2.342 96 Y HA 0.450 4.999 4.550 -0.001 0.000 0.338 96 Y C 0.402 176.302 175.900 0.001 0.000 0.965 96 Y CA -0.986 57.107 58.100 -0.012 0.000 1.159 96 Y CB 0.984 39.439 38.460 -0.009 0.000 1.157 96 Y HN 0.345 nan 8.280 nan 0.000 0.486 97 R N 1.584 122.145 120.500 0.101 0.000 2.615 97 R HA 0.639 4.979 4.340 -0.001 0.000 0.270 97 R C -0.501 175.837 176.300 0.063 0.000 1.081 97 R CA -0.267 55.874 56.100 0.068 0.000 1.154 97 R CB 0.761 31.084 30.300 0.039 0.000 1.063 97 R HN 0.528 nan 8.270 nan 0.000 0.519 98 T N 1.611 116.196 114.554 0.052 0.000 2.982 98 T HA 0.195 4.544 4.350 -0.001 0.000 0.321 98 T C -2.194 172.533 174.700 0.045 0.000 1.229 98 T CA -1.086 61.036 62.100 0.037 0.000 1.044 98 T CB 2.139 70.970 68.868 -0.062 0.000 1.184 98 T HN 0.323 nan 8.240 nan 0.000 0.477 99 P HA 0.057 nan 4.420 nan 0.000 0.222 99 P C 1.198 178.522 177.300 0.040 0.000 1.147 99 P CA 0.733 63.876 63.100 0.071 0.000 0.790 99 P CB 0.269 32.040 31.700 0.118 0.000 0.780 100 L N -2.416 118.798 121.223 -0.016 0.000 2.056 100 L HA 0.060 4.400 4.340 -0.001 0.000 0.202 100 L C 0.870 177.787 176.870 0.080 0.000 1.086 100 L CA 0.878 55.702 54.840 -0.027 0.000 0.758 100 L CB -0.541 41.412 42.059 -0.177 0.000 0.912 100 L HN 0.040 nan 8.230 nan 0.000 0.446 101 Y N -3.123 117.209 120.300 0.053 0.000 2.656 101 Y HA 0.479 5.028 4.550 -0.000 0.000 0.334 101 Y C -1.484 174.443 175.900 0.044 0.000 1.179 101 Y CA -1.972 56.152 58.100 0.040 0.000 1.050 101 Y CB 0.204 38.683 38.460 0.032 0.000 1.308 101 Y HN -0.115 nan 8.280 nan 0.000 0.456 102 D N 2.039 122.586 120.400 0.244 0.000 2.313 102 D HA 0.472 5.111 4.640 -0.001 0.000 0.247 102 D C -0.501 175.892 176.300 0.155 0.000 1.094 102 D CA -0.014 54.070 54.000 0.139 0.000 0.925 102 D CB 1.614 42.471 40.800 0.095 0.000 1.188 102 D HN 0.587 nan 8.370 nan 0.000 0.430 103 L N 1.154 122.424 121.223 0.077 0.000 2.334 103 L HA 0.496 4.836 4.340 -0.001 0.000 0.276 103 L C 0.542 177.357 176.870 -0.091 0.000 1.014 103 L CA -0.920 53.913 54.840 -0.012 0.000 0.815 103 L CB 1.540 43.623 42.059 0.040 0.000 1.268 103 L HN 0.020 nan 8.230 nan 0.000 0.428 104 R N 2.358 122.739 120.500 -0.199 0.000 2.312 104 R HA 0.552 4.892 4.340 -0.001 0.000 0.311 104 R C -0.713 175.414 176.300 -0.289 0.000 1.004 104 R CA -0.644 55.329 56.100 -0.212 0.000 0.902 104 R CB 1.617 31.793 30.300 -0.206 0.000 1.073 104 R HN 0.489 nan 8.270 nan 0.000 0.457 105 I N 2.046 122.408 120.570 -0.348 0.000 2.441 105 I HA -0.046 4.123 4.170 -0.001 0.000 0.287 105 I C 0.661 176.524 176.117 -0.424 0.000 1.049 105 I CA -0.050 60.938 61.300 -0.519 0.000 1.381 105 I CB 0.708 38.266 38.000 -0.736 0.000 1.409 105 I HN 0.463 nan 8.210 nan 0.000 0.523 106 D N 7.032 127.178 120.400 -0.425 0.000 2.346 106 D HA -0.063 4.577 4.640 -0.001 0.000 0.267 106 D C 0.989 177.162 176.300 -0.212 0.000 1.320 106 D CA 0.012 53.846 54.000 -0.277 0.000 0.951 106 D CB 0.929 41.573 40.800 -0.261 0.000 1.079 106 D HN 0.460 nan 8.370 nan 0.000 0.509 107 Q N 3.552 123.270 119.800 -0.136 0.000 2.096 107 Q HA -0.200 4.140 4.340 -0.001 0.000 0.204 107 Q C 1.783 177.791 176.000 0.014 0.000 0.982 107 Q CA 1.139 56.911 55.803 -0.052 0.000 0.850 107 Q CB -0.179 28.534 28.738 -0.043 0.000 0.901 107 Q HN 0.603 nan 8.270 nan 0.000 0.422 108 K N 0.308 120.712 120.400 0.007 0.000 1.985 108 K HA -0.119 4.201 4.320 -0.001 0.000 0.210 108 K C 2.063 178.713 176.600 0.084 0.000 1.047 108 K CA 1.131 57.447 56.287 0.048 0.000 0.932 108 K CB -0.073 32.458 32.500 0.052 0.000 0.716 108 K HN 0.099 nan 8.250 nan 0.000 0.439 109 I N 0.485 121.093 120.570 0.064 0.000 2.226 109 I HA -0.276 3.894 4.170 -0.001 0.000 0.245 109 I C 2.304 178.478 176.117 0.094 0.000 1.100 109 I CA 1.357 62.700 61.300 0.071 0.000 1.374 109 I CB -1.048 36.899 38.000 -0.088 0.000 1.057 109 I HN 0.234 nan 8.210 nan 0.000 0.413 110 Y N 1.893 122.118 120.300 -0.124 0.000 2.315 110 Y HA -0.155 4.395 4.550 -0.000 0.000 0.288 110 Y C 2.607 178.486 175.900 -0.036 0.000 1.154 110 Y CA 1.126 59.153 58.100 -0.121 0.000 1.229 110 Y CB -0.998 37.373 38.460 -0.149 0.000 0.980 110 Y HN 0.131 nan 8.280 nan 0.000 0.540 111 G N -0.813 108.059 108.800 0.120 0.000 2.404 111 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.214 111 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.214 111 G C 1.558 176.534 174.900 0.126 0.000 1.189 111 G CA 0.662 45.831 45.100 0.116 0.000 0.789 111 G HN 0.381 nan 8.290 nan 0.000 0.533 112 E N 0.162 120.433 120.200 0.119 0.000 2.049 112 E HA -0.134 4.216 4.350 -0.001 0.000 0.198 112 E C 2.580 179.235 176.600 0.092 0.000 1.007 112 E CA 0.884 57.364 56.400 0.134 0.000 0.809 112 E CB -0.269 29.565 29.700 0.223 0.000 0.749 112 E HN 0.342 nan 8.360 nan 0.000 0.450 113 L N 0.269 121.501 121.223 0.015 0.000 2.012 113 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 113 L C 2.502 179.249 176.870 -0.206 0.000 1.073 113 L CA 1.159 55.882 54.840 -0.194 0.000 0.748 113 L CB -0.495 41.266 42.059 -0.496 0.000 0.891 113 L HN 0.461 nan 8.230 nan 0.000 0.431 114 W N 1.566 122.683 121.300 -0.305 0.000 2.374 114 W HA -0.208 4.451 4.660 -0.000 0.000 0.288 114 W C 2.084 178.588 176.519 -0.026 0.000 1.218 114 W CA 1.279 58.516 57.345 -0.181 0.000 1.245 114 W CB 0.035 29.397 29.460 -0.162 0.000 1.126 114 W HN 0.137 nan 8.180 nan 0.000 0.545 115 K N -0.223 120.181 120.400 0.007 0.000 2.365 115 K HA -0.119 4.201 4.320 -0.001 0.000 0.199 115 K C 1.988 178.538 176.600 -0.085 0.000 1.045 115 K CA 1.663 57.919 56.287 -0.052 0.000 0.962 115 K CB -0.330 32.192 32.500 0.036 0.000 0.759 115 K HN 0.166 nan 8.250 nan 0.000 0.469 116 T N -2.043 112.487 114.554 -0.040 0.000 2.962 116 T HA -0.030 4.320 4.350 -0.001 0.000 0.270 116 T C 1.526 176.170 174.700 -0.094 0.000 1.088 116 T CA 0.957 63.042 62.100 -0.024 0.000 1.127 116 T CB -0.289 68.617 68.868 0.063 0.000 0.883 116 T HN 0.344 nan 8.240 nan 0.000 0.493 117 G N 1.240 109.932 108.800 -0.180 0.000 2.179 117 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.257 117 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.257 117 G C 0.520 175.311 174.900 -0.182 0.000 1.010 117 G CA 0.552 45.483 45.100 -0.281 0.000 0.736 117 G HN 0.581 nan 8.290 nan 0.000 0.513 118 M N -1.198 118.362 119.600 -0.066 0.000 2.371 118 M HA 0.431 4.911 4.480 -0.001 0.000 0.246 118 M C -0.185 175.964 176.300 -0.253 0.000 1.103 118 M CA 0.375 55.530 55.300 -0.242 0.000 1.010 118 M CB 0.402 32.670 32.600 -0.553 0.000 1.457 118 M HN 0.158 nan 8.290 nan 0.000 0.486 119 F N -0.080 119.863 119.950 -0.013 0.000 2.546 119 F HA 0.417 4.944 4.527 -0.000 0.000 0.320 119 F C 0.405 176.269 175.800 0.107 0.000 1.076 119 F CA -1.219 56.854 58.000 0.123 0.000 0.928 119 F CB 1.156 40.275 39.000 0.199 0.000 1.189 119 F HN -0.138 nan 8.300 nan 0.000 0.465 120 E N 0.588 121.002 120.200 0.356 0.000 2.280 120 E HA 0.424 4.774 4.350 -0.001 0.000 0.264 120 E C -0.692 176.195 176.600 0.478 0.000 1.064 120 E CA -1.065 55.550 56.400 0.359 0.000 0.900 120 E CB 1.338 31.163 29.700 0.209 0.000 1.123 120 E HN 0.372 nan 8.360 nan 0.000 0.418 121 R N 1.750 122.479 120.500 0.382 0.000 2.207 121 R HA 0.216 4.556 4.340 -0.001 0.000 0.334 121 R C -0.317 176.056 176.300 0.121 0.000 1.013 121 R CA -0.171 56.023 56.100 0.157 0.000 0.858 121 R CB 0.458 30.733 30.300 -0.041 0.000 1.094 121 R HN 0.491 nan 8.270 nan 0.000 0.457 122 M N 3.408 123.076 119.600 0.114 0.000 2.252 122 M HA 0.005 4.485 4.480 -0.001 0.000 0.348 122 M C 0.413 176.757 176.300 0.073 0.000 1.334 122 M CA 0.506 55.866 55.300 0.101 0.000 1.071 122 M CB 0.816 33.489 32.600 0.120 0.000 1.763 122 M HN 0.783 nan 8.290 nan 0.000 0.452 123 S N 3.268 119.006 115.700 0.062 0.000 2.600 123 S HA 0.083 4.553 4.470 -0.001 0.000 0.265 123 S C 0.848 175.473 174.600 0.041 0.000 1.325 123 S CA -0.820 57.406 58.200 0.044 0.000 1.002 123 S CB 0.854 64.076 63.200 0.038 0.000 0.921 123 S HN 0.751 nan 8.310 nan 0.000 0.554 124 L N 1.265 122.504 121.223 0.028 0.000 2.012 124 L HA -0.119 4.221 4.340 -0.001 0.000 0.210 124 L C 2.887 179.763 176.870 0.009 0.000 1.073 124 L CA 2.066 56.917 54.840 0.019 0.000 0.748 124 L CB -1.227 40.837 42.059 0.008 0.000 0.891 124 L HN 0.945 nan 8.230 nan 0.000 0.431 125 Q N -0.797 119.008 119.800 0.008 0.000 2.062 125 Q HA -0.244 4.095 4.340 -0.001 0.000 0.209 125 Q C 2.068 178.077 176.000 0.015 0.000 0.996 125 Q CA 2.866 58.670 55.803 0.002 0.000 0.859 125 Q CB -0.479 28.261 28.738 0.003 0.000 0.920 125 Q HN 0.594 nan 8.270 nan 0.000 0.415 126 T N 1.609 116.185 114.554 0.036 0.000 2.635 126 T HA -0.179 4.171 4.350 -0.001 0.000 0.267 126 T C 1.459 176.201 174.700 0.070 0.000 1.040 126 T CA 1.523 63.661 62.100 0.063 0.000 1.156 126 T CB -0.509 68.403 68.868 0.072 0.000 0.863 126 T HN 0.386 nan 8.240 nan 0.000 0.430 127 D N 0.840 121.272 120.400 0.054 0.000 2.092 127 D HA -0.123 4.516 4.640 -0.001 0.000 0.193 127 D C 2.152 178.450 176.300 -0.002 0.000 0.994 127 D CA 1.251 55.274 54.000 0.040 0.000 0.828 127 D CB -0.057 40.769 40.800 0.043 0.000 0.963 127 D HN 0.518 nan 8.370 nan 0.000 0.450 128 E N -0.074 120.115 120.200 -0.017 0.000 2.152 128 E HA -0.151 4.199 4.350 -0.001 0.000 0.192 128 E C 1.654 178.270 176.600 0.027 0.000 0.983 128 E CA 0.596 56.973 56.400 -0.039 0.000 0.818 128 E CB 0.013 29.674 29.700 -0.066 0.000 0.758 128 E HN 0.259 nan 8.360 nan 0.000 0.467 129 D N 1.306 121.741 120.400 0.060 0.000 2.117 129 D HA -0.132 4.508 4.640 -0.001 0.000 0.197 129 D C 0.655 177.171 176.300 0.359 0.000 0.987 129 D CA 0.788 54.855 54.000 0.112 0.000 0.829 129 D CB 0.086 40.916 40.800 0.049 0.000 0.961 129 D HN -0.054 nan 8.370 nan 0.000 0.460 130 E N -0.684 119.672 120.200 0.260 0.000 2.354 130 E HA 0.015 4.365 4.350 -0.001 0.000 0.269 130 E C 0.857 177.380 176.600 -0.129 0.000 1.036 130 E CA 0.155 56.609 56.400 0.089 0.000 0.876 130 E CB 0.432 30.137 29.700 0.008 0.000 1.009 130 E HN 0.390 nan 8.360 nan 0.000 0.416 131 H N 1.501 120.266 119.070 -0.508 0.000 3.046 131 H HA 0.136 4.692 4.556 -0.001 0.000 0.262 131 H C 1.112 176.114 175.328 -0.545 0.000 1.044 131 H CA 0.748 56.277 56.048 -0.865 0.000 1.209 131 H CB 0.078 28.802 29.762 -1.730 0.000 1.507 131 H HN 0.430 nan 8.280 nan 0.000 0.507 132 S N 1.151 116.377 115.700 -0.790 0.000 2.423 132 S HA -0.021 4.449 4.470 -0.001 0.000 0.231 132 S C 1.874 176.421 174.600 -0.087 0.000 1.014 132 S CA 0.665 58.531 58.200 -0.556 0.000 0.965 132 S CB -0.465 62.415 63.200 -0.534 0.000 0.785 132 S HN 0.379 nan 8.310 nan 0.000 0.495 133 I N 1.399 121.949 120.570 -0.033 0.000 2.494 133 I HA 0.039 4.208 4.170 -0.001 0.000 0.250 133 I C 2.744 178.951 176.117 0.150 0.000 1.112 133 I CA 1.089 62.480 61.300 0.151 0.000 1.438 133 I CB -0.361 37.744 38.000 0.175 0.000 1.111 133 I HN 0.365 nan 8.210 nan 0.000 0.431 134 E N 1.237 121.452 120.200 0.025 0.000 2.130 134 E HA -0.305 4.045 4.350 -0.001 0.000 0.196 134 E C 2.144 178.721 176.600 -0.039 0.000 0.998 134 E CA 1.600 58.007 56.400 0.012 0.000 0.806 134 E CB -0.056 29.641 29.700 -0.006 0.000 0.738 134 E HN 0.241 nan 8.360 nan 0.000 0.459 135 M N 0.021 119.555 119.600 -0.110 0.000 2.460 135 M HA -0.092 4.387 4.480 -0.001 0.000 0.263 135 M C 1.077 177.272 176.300 -0.176 0.000 1.071 135 M CA 1.186 56.358 55.300 -0.213 0.000 1.096 135 M CB 0.151 32.645 32.600 -0.177 0.000 1.408 135 M HN 0.179 nan 8.290 nan 0.000 0.463 136 H N -1.536 117.639 119.070 0.175 0.000 2.551 136 H HA 0.213 4.769 4.556 -0.001 0.000 0.271 136 H C 1.723 177.147 175.328 0.160 0.000 0.984 136 H CA 0.457 56.655 56.048 0.250 0.000 1.164 136 H CB 0.198 30.138 29.762 0.296 0.000 1.437 136 H HN 0.356 nan 8.280 nan 0.000 0.550 137 L N 0.689 122.002 121.223 0.150 0.000 2.007 137 L HA -0.031 4.308 4.340 -0.001 0.000 0.205 137 L C -0.348 176.515 176.870 -0.012 0.000 1.073 137 L CA 0.894 55.792 54.840 0.096 0.000 0.744 137 L CB -1.566 40.547 42.059 0.089 0.000 0.898 137 L HN 0.131 nan 8.230 nan 0.000 0.435 138 P HA -0.222 nan 4.420 nan 0.000 0.216 138 P C 1.408 178.596 177.300 -0.187 0.000 1.150 138 P CA 1.671 64.672 63.100 -0.166 0.000 0.843 138 P CB -0.041 31.540 31.700 -0.200 0.000 0.787 139 Y N -0.161 119.996 120.300 -0.238 0.000 2.184 139 Y HA -0.195 4.355 4.550 -0.000 0.000 0.290 139 Y C 2.508 178.094 175.900 -0.522 0.000 1.129 139 Y CA 1.817 59.579 58.100 -0.563 0.000 1.144 139 Y CB -0.837 36.959 38.460 -1.107 0.000 0.995 139 Y HN 0.018 nan 8.280 nan 0.000 0.513 140 T N -1.297 113.213 114.554 -0.074 0.000 2.788 140 T HA -0.228 4.122 4.350 -0.001 0.000 0.268 140 T C 2.059 176.750 174.700 -0.015 0.000 1.044 140 T CA 1.008 63.144 62.100 0.060 0.000 1.139 140 T CB -0.811 68.147 68.868 0.149 0.000 0.867 140 T HN 0.359 nan 8.240 nan 0.000 0.454 141 A N 2.244 125.055 122.820 -0.016 0.000 1.877 141 A HA -0.110 4.210 4.320 -0.001 0.000 0.216 141 A C 2.318 179.897 177.584 -0.008 0.000 1.186 141 A CA 2.137 54.122 52.037 -0.087 0.000 0.620 141 A CB -0.670 18.041 19.000 -0.480 0.000 0.822 141 A HN 0.431 nan 8.150 nan 0.000 0.443 142 K N 0.299 120.657 120.400 -0.070 0.000 2.026 142 K HA 0.023 4.342 4.320 -0.001 0.000 0.208 142 K C 1.997 178.615 176.600 0.031 0.000 1.048 142 K CA 1.826 58.099 56.287 -0.024 0.000 0.929 142 K CB -0.793 31.635 32.500 -0.121 0.000 0.713 142 K HN 0.311 nan 8.250 nan 0.000 0.439 143 A N 0.274 123.113 122.820 0.031 0.000 1.978 143 A HA -0.126 4.193 4.320 -0.001 0.000 0.220 143 A C 1.858 179.438 177.584 -0.007 0.000 1.170 143 A CA 1.853 53.919 52.037 0.050 0.000 0.636 143 A CB -0.395 18.683 19.000 0.131 0.000 0.810 143 A HN 0.358 nan 8.150 nan 0.000 0.448 144 M N -1.014 118.570 119.600 -0.027 0.000 2.428 144 M HA 0.120 4.599 4.480 -0.001 0.000 0.239 144 M C 1.229 177.629 176.300 0.168 0.000 1.121 144 M CA 0.105 55.374 55.300 -0.051 0.000 1.019 144 M CB -0.860 31.452 32.600 -0.480 0.000 1.485 144 M HN 0.505 nan 8.290 nan 0.000 0.484 145 E N 1.436 121.766 120.200 0.217 0.000 2.170 145 E HA -0.299 4.051 4.350 -0.001 0.000 0.229 145 E C 1.899 178.567 176.600 0.114 0.000 1.074 145 E CA 2.804 59.340 56.400 0.227 0.000 0.930 145 E CB -0.181 29.603 29.700 0.141 0.000 0.806 145 E HN 0.600 nan 8.360 nan 0.000 0.478 146 S N -0.118 115.597 115.700 0.025 0.000 2.392 146 S HA -0.225 4.244 4.470 -0.001 0.000 0.232 146 S C 1.200 175.870 174.600 0.116 0.000 1.041 146 S CA 1.706 59.894 58.200 -0.021 0.000 1.026 146 S CB -0.545 62.546 63.200 -0.181 0.000 0.845 146 S HN 0.419 nan 8.310 nan 0.000 0.465 147 H N 1.482 120.610 119.070 0.097 0.000 2.490 147 H HA 0.311 4.866 4.556 -0.001 0.000 0.285 147 H C 1.316 176.761 175.328 0.196 0.000 1.127 147 H CA -0.314 55.805 56.048 0.118 0.000 0.993 147 H CB 0.286 30.119 29.762 0.119 0.000 1.653 147 H HN 0.612 nan 8.280 nan 0.000 0.557 148 K N -0.131 120.398 120.400 0.215 0.000 2.286 148 K HA -0.166 4.153 4.320 -0.001 0.000 0.203 148 K C 0.238 176.782 176.600 -0.093 0.000 1.045 148 K CA 1.717 58.041 56.287 0.062 0.000 0.935 148 K CB 0.156 32.398 32.500 -0.431 0.000 0.737 148 K HN 0.251 nan 8.250 nan 0.000 0.460 149 D N 0.724 121.096 120.400 -0.047 0.000 2.360 149 D HA 0.002 4.641 4.640 -0.001 0.000 0.210 149 D C 0.579 176.838 176.300 -0.068 0.000 1.047 149 D CA 0.440 54.377 54.000 -0.104 0.000 0.854 149 D CB 0.531 41.277 40.800 -0.089 0.000 0.936 149 D HN 0.424 nan 8.370 nan 0.000 0.514 150 E N -0.277 119.946 120.200 0.039 0.000 2.501 150 E HA 0.129 4.479 4.350 -0.001 0.000 0.201 150 E C -0.324 176.370 176.600 0.156 0.000 1.016 150 E CA -0.298 56.142 56.400 0.066 0.000 0.920 150 E CB 0.426 30.161 29.700 0.059 0.000 1.023 150 E HN 0.186 nan 8.360 nan 0.000 0.474 151 F N -0.628 119.340 119.950 0.030 0.000 2.565 151 F HA 0.610 5.136 4.527 -0.001 0.000 0.313 151 F C -0.347 175.450 175.800 -0.004 0.000 1.091 151 F CA -1.025 56.993 58.000 0.030 0.000 0.915 151 F CB 1.134 40.176 39.000 0.071 0.000 1.208 151 F HN -0.240 nan 8.300 nan 0.000 0.453 152 T N 1.751 116.348 114.554 0.071 0.000 2.938 152 T HA 0.823 5.173 4.350 -0.001 0.000 0.285 152 T C -0.319 174.387 174.700 0.011 0.000 1.028 152 T CA -0.731 61.310 62.100 -0.099 0.000 1.005 152 T CB 1.978 70.760 68.868 -0.145 0.000 1.157 152 T HN 1.012 nan 8.240 nan 0.000 0.550 153 I N -1.634 118.834 120.570 -0.170 0.000 2.785 153 I HA 0.680 4.850 4.170 -0.001 0.000 0.302 153 I C -1.305 174.527 176.117 -0.475 0.000 1.069 153 I CA -1.658 59.506 61.300 -0.225 0.000 1.045 153 I CB 2.076 39.997 38.000 -0.132 0.000 1.236 153 I HN 0.455 nan 8.210 nan 0.000 0.429 154 I N 4.015 124.269 120.570 -0.527 0.000 2.537 154 I HA 0.415 4.584 4.170 -0.001 0.000 0.276 154 I C -2.615 173.344 176.117 -0.264 0.000 1.063 154 I CA -1.976 58.982 61.300 -0.571 0.000 1.144 154 I CB 0.522 37.887 38.000 -1.058 0.000 1.252 154 I HN 0.347 nan 8.210 nan 0.000 0.480 155 P HA 0.296 nan 4.420 nan 0.000 0.282 155 P C -0.439 176.978 177.300 0.194 0.000 1.262 155 P CA -0.183 62.913 63.100 -0.007 0.000 0.773 155 P CB 1.405 33.055 31.700 -0.083 0.000 0.879 156 V N 4.894 124.911 119.914 0.171 0.000 2.577 156 V HA 0.263 4.383 4.120 -0.001 0.000 0.303 156 V C -0.197 175.984 176.094 0.147 0.000 1.042 156 V CA -0.764 61.670 62.300 0.225 0.000 0.872 156 V CB 1.986 33.990 31.823 0.303 0.000 0.998 156 V HN 0.352 nan 8.190 nan 0.000 0.423 157 L N 6.073 127.383 121.223 0.146 0.000 2.260 157 L HA 0.543 4.883 4.340 -0.001 0.000 0.289 157 L C -0.236 176.646 176.870 0.019 0.000 1.057 157 L CA 0.337 55.222 54.840 0.076 0.000 0.811 157 L CB 1.353 43.463 42.059 0.086 0.000 1.184 157 L HN 0.489 nan 8.230 nan 0.000 0.429 158 V N 5.825 125.722 119.914 -0.028 0.000 2.439 158 V HA 0.644 4.764 4.120 -0.001 0.000 0.282 158 V C 0.869 176.910 176.094 -0.089 0.000 1.039 158 V CA -0.018 62.225 62.300 -0.095 0.000 0.913 158 V CB 0.942 32.722 31.823 -0.071 0.000 0.983 158 V HN 0.915 nan 8.190 nan 0.000 0.460 159 G N 2.939 111.655 108.800 -0.140 0.000 2.641 159 G HA2 0.540 4.500 3.960 -0.001 0.000 0.239 159 G HA3 0.540 4.500 3.960 -0.001 0.000 0.239 159 G C 0.172 174.935 174.900 -0.229 0.000 1.402 159 G CA -0.117 44.906 45.100 -0.129 0.000 1.046 159 G HN 0.986 nan 8.290 nan 0.000 0.565 160 A N 0.231 122.909 122.820 -0.238 0.000 3.037 160 A HA 0.494 4.814 4.320 -0.001 0.000 0.272 160 A C 0.472 177.732 177.584 -0.542 0.000 1.723 160 A CA -0.302 51.492 52.037 -0.405 0.000 1.413 160 A CB -1.058 17.872 19.000 -0.115 0.000 1.112 160 A HN 0.405 nan 8.150 nan 0.000 0.606 161 L N 2.017 122.732 121.223 -0.846 0.000 2.453 161 L HA 0.126 4.466 4.340 -0.001 0.000 0.272 161 L C 1.245 177.966 176.870 -0.247 0.000 1.182 161 L CA -0.231 54.368 54.840 -0.402 0.000 0.858 161 L CB 0.623 42.551 42.059 -0.218 0.000 1.120 161 L HN 0.755 nan 8.230 nan 0.000 0.474 162 S N 1.366 117.021 115.700 -0.074 0.000 2.600 162 S HA 0.079 4.549 4.470 -0.001 0.000 0.265 162 S C 0.899 175.529 174.600 0.050 0.000 1.325 162 S CA -0.703 57.501 58.200 0.005 0.000 1.002 162 S CB 1.201 64.404 63.200 0.005 0.000 0.921 162 S HN 0.675 nan 8.310 nan 0.000 0.554 163 E N 1.030 121.269 120.200 0.065 0.000 2.147 163 E HA -0.171 4.178 4.350 -0.001 0.000 0.199 163 E C 2.124 178.761 176.600 0.062 0.000 1.005 163 E CA 1.785 58.229 56.400 0.073 0.000 0.810 163 E CB -0.318 29.414 29.700 0.054 0.000 0.736 163 E HN 0.743 nan 8.360 nan 0.000 0.460 164 S N 0.676 116.400 115.700 0.040 0.000 2.368 164 S HA -0.092 4.378 4.470 -0.001 0.000 0.224 164 S C 1.717 176.340 174.600 0.037 0.000 1.029 164 S CA 0.786 59.001 58.200 0.025 0.000 0.988 164 S CB -0.023 63.180 63.200 0.004 0.000 0.838 164 S HN 0.156 nan 8.310 nan 0.000 0.462 165 K N 1.386 121.823 120.400 0.061 0.000 2.148 165 K HA 0.015 4.334 4.320 -0.001 0.000 0.204 165 K C 1.938 178.679 176.600 0.235 0.000 1.050 165 K CA 0.839 57.206 56.287 0.132 0.000 0.942 165 K CB -0.249 32.340 32.500 0.149 0.000 0.724 165 K HN 0.500 nan 8.250 nan 0.000 0.446 166 E N 1.047 121.348 120.200 0.168 0.000 2.072 166 E HA -0.177 4.173 4.350 -0.001 0.000 0.191 166 E C 2.187 178.884 176.600 0.160 0.000 0.985 166 E CA 1.047 57.559 56.400 0.185 0.000 0.801 166 E CB 0.044 29.842 29.700 0.163 0.000 0.750 166 E HN 0.322 nan 8.360 nan 0.000 0.452 167 Q N 0.560 120.422 119.800 0.103 0.000 2.050 167 Q HA -0.192 4.147 4.340 -0.001 0.000 0.202 167 Q C 2.043 178.070 176.000 0.044 0.000 0.980 167 Q CA 1.403 57.245 55.803 0.064 0.000 0.840 167 Q CB -0.005 28.754 28.738 0.035 0.000 0.898 167 Q HN 0.246 nan 8.270 nan 0.000 0.424 168 E N 0.036 120.239 120.200 0.005 0.000 2.031 168 E HA -0.177 4.173 4.350 -0.001 0.000 0.193 168 E C 1.662 178.184 176.600 -0.131 0.000 0.994 168 E CA 1.188 57.525 56.400 -0.105 0.000 0.800 168 E CB -0.116 29.458 29.700 -0.211 0.000 0.752 168 E HN 0.249 nan 8.360 nan 0.000 0.447 169 F N 0.354 120.315 119.950 0.018 0.000 2.171 169 F HA -0.101 4.425 4.527 -0.001 0.000 0.300 169 F C 2.362 178.292 175.800 0.216 0.000 1.090 169 F CA 1.112 59.166 58.000 0.090 0.000 1.293 169 F CB -0.579 38.526 39.000 0.174 0.000 1.013 169 F HN 0.109 nan 8.300 nan 0.000 0.486 170 G N -0.270 108.727 108.800 0.328 0.000 2.459 170 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.217 170 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.217 170 G C 1.666 176.655 174.900 0.148 0.000 1.183 170 G CA 1.030 46.265 45.100 0.224 0.000 0.776 170 G HN 0.243 nan 8.290 nan 0.000 0.552 171 K N -0.478 119.967 120.400 0.075 0.000 2.044 171 K HA -0.111 4.209 4.320 -0.001 0.000 0.210 171 K C 2.472 179.087 176.600 0.025 0.000 1.049 171 K CA 1.429 57.730 56.287 0.023 0.000 0.927 171 K CB -0.296 32.195 32.500 -0.015 0.000 0.713 171 K HN 0.263 nan 8.250 nan 0.000 0.443 172 L N 0.135 121.365 121.223 0.011 0.000 2.017 172 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 172 L C 1.860 178.791 176.870 0.102 0.000 1.073 172 L CA 1.719 56.547 54.840 -0.020 0.000 0.745 172 L CB -0.443 41.522 42.059 -0.157 0.000 0.894 172 L HN 0.113 nan 8.230 nan 0.000 0.432 173 F N -0.501 119.602 119.950 0.255 0.000 2.661 173 F HA -0.057 4.470 4.527 -0.001 0.000 0.298 173 F C 2.710 178.560 175.800 0.083 0.000 1.137 173 F CA 0.871 59.058 58.000 0.312 0.000 1.454 173 F CB -0.899 38.278 39.000 0.295 0.000 1.103 173 F HN 0.321 nan 8.300 nan 0.000 0.577 174 S N 0.999 116.787 115.700 0.147 0.000 2.383 174 S HA -0.239 4.231 4.470 -0.001 0.000 0.227 174 S C 2.051 176.639 174.600 -0.021 0.000 1.026 174 S CA 1.267 59.466 58.200 -0.001 0.000 0.981 174 S CB -0.614 62.578 63.200 -0.013 0.000 0.818 174 S HN 0.578 nan 8.310 nan 0.000 0.472 175 K N 0.146 120.516 120.400 -0.049 0.000 2.147 175 K HA -0.141 4.179 4.320 -0.001 0.000 0.205 175 K C 1.770 178.260 176.600 -0.183 0.000 1.049 175 K CA 1.556 57.747 56.287 -0.160 0.000 0.936 175 K CB -0.730 31.618 32.500 -0.254 0.000 0.722 175 K HN 0.528 nan 8.250 nan 0.000 0.446 176 Y N 0.953 121.324 120.300 0.118 0.000 2.263 176 Y HA -0.077 4.472 4.550 -0.001 0.000 0.292 176 Y C 2.231 178.209 175.900 0.129 0.000 1.130 176 Y CA 0.278 58.477 58.100 0.165 0.000 1.179 176 Y CB -0.151 38.410 38.460 0.169 0.000 0.998 176 Y HN -0.007 nan 8.280 nan 0.000 0.532 177 L N 0.284 121.555 121.223 0.080 0.000 2.265 177 L HA -0.103 4.237 4.340 -0.001 0.000 0.215 177 L C 2.160 179.021 176.870 -0.015 0.000 1.117 177 L CA 1.619 56.381 54.840 -0.130 0.000 0.782 177 L CB -0.820 40.977 42.059 -0.437 0.000 0.914 177 L HN 0.151 nan 8.230 nan 0.000 0.441 178 A N -1.685 121.138 122.820 0.006 0.000 2.167 178 A HA -0.050 4.270 4.320 -0.001 0.000 0.214 178 A C 0.932 178.539 177.584 0.039 0.000 1.151 178 A CA 0.382 52.422 52.037 0.004 0.000 0.735 178 A CB -0.558 18.432 19.000 -0.016 0.000 0.802 178 A HN 0.452 nan 8.150 nan 0.000 0.467 179 D N -0.206 120.247 120.400 0.089 0.000 2.264 179 D HA 0.250 4.890 4.640 -0.001 0.000 0.250 179 D C -1.924 174.444 176.300 0.113 0.000 1.113 179 D CA -2.115 51.951 54.000 0.110 0.000 0.871 179 D CB 1.532 42.435 40.800 0.171 0.000 1.167 179 D HN 0.014 nan 8.370 nan 0.000 0.447 180 P HA 0.021 nan 4.420 nan 0.000 0.233 180 P C 0.730 178.085 177.300 0.092 0.000 1.167 180 P CA 0.328 63.471 63.100 0.071 0.000 0.770 180 P CB 0.339 32.068 31.700 0.048 0.000 0.837 181 S N -0.996 114.775 115.700 0.118 0.000 2.603 181 S HA 0.074 4.544 4.470 -0.001 0.000 0.220 181 S C 0.772 175.476 174.600 0.173 0.000 0.967 181 S CA 0.109 58.388 58.200 0.132 0.000 0.920 181 S CB -0.553 62.726 63.200 0.132 0.000 0.773 181 S HN 0.212 nan 8.310 nan 0.000 0.529 182 N N 1.092 119.917 118.700 0.207 0.000 2.459 182 N HA 0.696 5.436 4.740 -0.001 0.000 0.288 182 N C -1.069 174.585 175.510 0.240 0.000 1.186 182 N CA -0.623 52.599 53.050 0.287 0.000 0.917 182 N CB 1.407 40.141 38.487 0.412 0.000 1.219 182 N HN 0.069 nan 8.380 nan 0.000 0.525 183 L N 0.583 121.967 121.223 0.269 0.000 2.614 183 L HA 0.502 4.842 4.340 -0.001 0.000 0.264 183 L C -1.967 175.024 176.870 0.201 0.000 0.940 183 L CA -0.352 54.615 54.840 0.211 0.000 0.903 183 L CB 0.781 42.891 42.059 0.084 0.000 1.306 183 L HN 0.459 nan 8.230 nan 0.000 0.410 184 F N 4.954 124.899 119.950 -0.008 0.000 2.391 184 F HA 0.538 5.065 4.527 -0.000 0.000 0.359 184 F C 0.316 176.070 175.800 -0.078 0.000 1.122 184 F CA -0.987 56.992 58.000 -0.036 0.000 1.120 184 F CB 1.737 40.658 39.000 -0.131 0.000 1.142 184 F HN 0.162 nan 8.300 nan 0.000 0.483 185 V N 5.542 125.466 119.914 0.017 0.000 2.368 185 V HA 0.189 4.309 4.120 -0.001 0.000 0.266 185 V C -0.058 175.978 176.094 -0.098 0.000 1.045 185 V CA -0.566 61.666 62.300 -0.114 0.000 0.899 185 V CB 1.024 32.746 31.823 -0.169 0.000 1.006 185 V HN 0.427 nan 8.190 nan 0.000 0.470 186 V N 4.665 124.536 119.914 -0.073 0.000 2.370 186 V HA 0.339 4.459 4.120 -0.001 0.000 0.279 186 V C 0.443 176.514 176.094 -0.039 0.000 1.029 186 V CA -0.074 62.205 62.300 -0.034 0.000 0.870 186 V CB 1.839 33.662 31.823 -0.001 0.000 0.984 186 V HN 0.845 nan 8.190 nan 0.000 0.451 187 S N 4.203 119.910 115.700 0.011 0.000 2.422 187 S HA 0.665 5.135 4.470 -0.001 0.000 0.308 187 S C -0.375 174.419 174.600 0.324 0.000 1.097 187 S CA -0.200 58.121 58.200 0.201 0.000 1.099 187 S CB 0.692 64.070 63.200 0.297 0.000 0.976 187 S HN 0.872 nan 8.310 nan 0.000 0.471 188 S N 3.928 119.838 115.700 0.349 0.000 2.548 188 S HA 0.350 4.820 4.470 -0.001 0.000 0.278 188 S C -1.785 172.884 174.600 0.115 0.000 1.150 188 S CA -0.786 57.541 58.200 0.212 0.000 0.907 188 S CB 0.942 64.160 63.200 0.030 0.000 1.108 188 S HN 0.740 nan 8.310 nan 0.000 0.459 189 D N 2.138 122.511 120.400 -0.045 0.000 2.387 189 D HA 0.495 5.135 4.640 -0.001 0.000 0.251 189 D C 0.208 176.523 176.300 0.025 0.000 1.141 189 D CA -0.086 53.955 54.000 0.068 0.000 0.987 189 D CB 0.432 41.248 40.800 0.026 0.000 1.116 189 D HN 0.337 nan 8.370 nan 0.000 0.491 190 F N -0.267 119.688 119.950 0.009 0.000 2.725 190 F HA 0.185 4.712 4.527 -0.001 0.000 0.215 190 F C 0.962 176.755 175.800 -0.013 0.000 1.181 190 F CA -0.655 57.365 58.000 0.033 0.000 0.982 190 F CB -0.054 38.984 39.000 0.063 0.000 2.121 190 F HN 0.206 nan 8.300 nan 0.000 0.589 191 C N 2.438 121.869 119.300 0.219 0.000 2.633 191 C HA 0.081 4.541 4.460 -0.001 0.000 0.415 191 C C 0.001 174.976 174.990 -0.025 0.000 1.393 191 C CA -0.248 58.856 59.018 0.143 0.000 1.700 191 C CB -1.700 26.205 27.740 0.274 0.000 2.541 191 C HN 0.415 nan 8.230 nan 0.000 0.603 192 H N 4.844 123.830 119.070 -0.140 0.000 2.724 192 H HA 0.191 4.746 4.556 -0.001 0.000 0.278 192 H C -0.589 174.767 175.328 0.046 0.000 1.159 192 H CA -0.004 55.796 56.048 -0.413 0.000 1.254 192 H CB 0.427 29.566 29.762 -1.037 0.000 1.412 192 H HN 0.851 nan 8.280 nan 0.000 0.488 193 W N 3.184 124.643 121.300 0.265 0.000 2.469 193 W HA 0.461 5.120 4.660 -0.001 0.000 0.320 193 W C -0.120 176.710 176.519 0.518 0.000 1.086 193 W CA 0.294 57.903 57.345 0.440 0.000 1.211 193 W CB 1.505 31.147 29.460 0.302 0.000 1.298 193 W HN 0.784 nan 8.180 nan 0.000 0.525 194 G N 3.078 111.825 108.800 -0.088 0.000 2.326 194 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.413 194 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.413 194 G C -0.140 174.657 174.900 -0.170 0.000 1.444 194 G CA -0.686 44.326 45.100 -0.147 0.000 1.002 194 G HN 0.523 nan 8.290 nan 0.000 0.649 195 Q N -0.432 119.280 119.800 -0.147 0.000 2.124 195 Q HA -0.168 4.172 4.340 -0.001 0.000 0.202 195 Q C 2.728 178.670 176.000 -0.097 0.000 0.977 195 Q CA 2.055 57.800 55.803 -0.096 0.000 0.850 195 Q CB -0.132 28.578 28.738 -0.046 0.000 0.901 195 Q HN 0.669 nan 8.270 nan 0.000 0.429 196 R N -0.468 119.921 120.500 -0.185 0.000 2.211 196 R HA -0.140 4.200 4.340 -0.001 0.000 0.240 196 R C 1.043 177.135 176.300 -0.346 0.000 1.144 196 R CA 1.663 57.575 56.100 -0.314 0.000 0.992 196 R CB -0.460 29.552 30.300 -0.480 0.000 0.869 196 R HN 0.204 nan 8.270 nan 0.000 0.462 197 F N -0.112 119.871 119.950 0.055 0.000 2.678 197 F HA 0.401 4.928 4.527 -0.001 0.000 0.305 197 F C 0.353 176.188 175.800 0.058 0.000 1.090 197 F CA -0.795 57.250 58.000 0.074 0.000 1.272 197 F CB 0.396 39.476 39.000 0.134 0.000 1.060 197 F HN -0.189 nan 8.300 nan 0.000 0.576 198 R N -0.128 120.458 120.500 0.145 0.000 3.651 198 R HA -0.267 4.073 4.340 -0.001 0.000 0.292 198 R C -1.165 175.221 176.300 0.143 0.000 1.161 198 R CA 0.467 56.620 56.100 0.087 0.000 0.787 198 R CB -2.266 28.079 30.300 0.075 0.000 1.249 198 R HN 0.440 nan 8.270 nan 0.000 0.476 199 Y N -0.906 119.373 120.300 -0.035 0.000 2.322 199 Y HA 0.329 4.878 4.550 -0.001 0.000 0.324 199 Y C -0.306 175.374 175.900 -0.367 0.000 1.027 199 Y CA -0.623 57.434 58.100 -0.072 0.000 1.179 199 Y CB 1.797 40.274 38.460 0.028 0.000 1.136 199 Y HN 0.010 nan 8.280 nan 0.000 0.449 200 S N 5.602 120.892 115.700 -0.683 0.000 2.902 200 S HA 0.057 4.527 4.470 -0.001 0.000 0.250 200 S C -0.918 173.682 174.600 0.001 0.000 1.046 200 S CA -0.423 57.371 58.200 -0.677 0.000 1.069 200 S CB -0.504 62.529 63.200 -0.277 0.000 0.967 200 S HN 0.630 nan 8.310 nan 0.000 0.530 201 Y N 2.517 122.597 120.300 -0.366 0.000 2.717 201 Y HA 0.259 4.809 4.550 -0.001 0.000 0.330 201 Y C -0.659 175.537 175.900 0.494 0.000 1.217 201 Y CA 0.143 58.253 58.100 0.017 0.000 1.506 201 Y CB 0.183 38.564 38.460 -0.132 0.000 1.268 201 Y HN 0.367 nan 8.280 nan 0.000 0.561 202 Y N 7.003 127.043 120.300 -0.434 0.000 2.344 202 Y HA 0.263 4.813 4.550 -0.000 0.000 0.328 202 Y C -1.472 174.136 175.900 -0.487 0.000 1.067 202 Y CA -1.790 56.120 58.100 -0.316 0.000 1.247 202 Y CB 0.411 38.883 38.460 0.020 0.000 1.113 202 Y HN 0.717 nan 8.280 nan 0.000 0.465 203 D N 4.412 124.304 120.400 -0.846 0.000 2.336 203 D HA 0.052 4.692 4.640 -0.001 0.000 0.249 203 D C 0.868 176.661 176.300 -0.845 0.000 1.213 203 D CA 0.392 53.999 54.000 -0.656 0.000 0.870 203 D CB 1.036 41.694 40.800 -0.237 0.000 1.076 203 D HN 0.873 nan 8.370 nan 0.000 0.483 204 E N 2.022 121.694 120.200 -0.880 0.000 2.285 204 E HA -0.147 4.203 4.350 -0.001 0.000 0.194 204 E C 1.399 177.778 176.600 -0.368 0.000 0.997 204 E CA 0.545 56.457 56.400 -0.812 0.000 0.845 204 E CB 0.243 29.658 29.700 -0.475 0.000 0.782 204 E HN 0.521 nan 8.360 nan 0.000 0.491 205 S N -0.016 115.510 115.700 -0.290 0.000 2.507 205 S HA -0.087 4.383 4.470 -0.001 0.000 0.235 205 S C 1.647 176.114 174.600 -0.222 0.000 0.988 205 S CA 0.486 58.564 58.200 -0.203 0.000 0.944 205 S CB 0.100 63.201 63.200 -0.165 0.000 0.762 205 S HN 0.181 nan 8.310 nan 0.000 0.526 206 Q N 0.720 120.355 119.800 -0.275 0.000 2.408 206 Q HA 0.355 4.695 4.340 -0.001 0.000 0.205 206 Q C 1.395 177.272 176.000 -0.205 0.000 0.919 206 Q CA 0.772 56.420 55.803 -0.259 0.000 0.932 206 Q CB 0.473 29.045 28.738 -0.276 0.000 1.058 206 Q HN 0.735 nan 8.270 nan 0.000 0.517 207 G N 0.457 109.154 108.800 -0.171 0.000 2.390 207 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.202 207 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.202 207 G C -0.800 174.044 174.900 -0.093 0.000 1.210 207 G CA -0.707 44.306 45.100 -0.145 0.000 1.271 207 G HN 0.131 nan 8.290 nan 0.000 0.543 208 E N 0.289 120.339 120.200 -0.250 0.000 2.349 208 E HA 0.470 4.819 4.350 -0.001 0.000 0.262 208 E C 1.697 178.092 176.600 -0.342 0.000 1.088 208 E CA -0.317 55.905 56.400 -0.296 0.000 0.899 208 E CB 1.463 30.926 29.700 -0.396 0.000 1.044 208 E HN 0.404 nan 8.360 nan 0.000 0.420 209 I N 0.680 120.976 120.570 -0.457 0.000 2.145 209 I HA -0.381 3.788 4.170 -0.001 0.000 0.244 209 I C 2.444 178.295 176.117 -0.443 0.000 1.075 209 I CA 1.726 62.665 61.300 -0.601 0.000 1.332 209 I CB -0.580 36.757 38.000 -1.105 0.000 1.033 209 I HN 0.625 nan 8.210 nan 0.000 0.410 210 Y N 1.154 121.251 120.300 -0.339 0.000 2.274 210 Y HA -0.155 4.395 4.550 -0.000 0.000 0.290 210 Y C 2.449 178.290 175.900 -0.098 0.000 1.145 210 Y CA 0.961 58.932 58.100 -0.215 0.000 1.203 210 Y CB -0.872 37.494 38.460 -0.156 0.000 0.984 210 Y HN -0.066 nan 8.280 nan 0.000 0.533 211 R N 0.196 120.273 120.500 -0.705 0.000 2.119 211 R HA -0.073 4.267 4.340 -0.001 0.000 0.222 211 R C 2.712 178.915 176.300 -0.162 0.000 1.088 211 R CA 0.973 56.831 56.100 -0.404 0.000 0.984 211 R CB -0.332 29.654 30.300 -0.524 0.000 0.884 211 R HN 0.468 nan 8.270 nan 0.000 0.447 212 S N 0.944 116.562 115.700 -0.137 0.000 2.368 212 S HA -0.117 4.352 4.470 -0.001 0.000 0.225 212 S C 1.932 176.590 174.600 0.095 0.000 1.030 212 S CA 1.043 59.240 58.200 -0.006 0.000 0.999 212 S CB -0.110 63.116 63.200 0.042 0.000 0.844 212 S HN 0.218 nan 8.310 nan 0.000 0.459 213 I N 1.340 121.929 120.570 0.033 0.000 2.208 213 I HA -0.181 3.988 4.170 -0.001 0.000 0.245 213 I C 2.770 178.966 176.117 0.131 0.000 1.097 213 I CA 1.855 63.226 61.300 0.119 0.000 1.363 213 I CB -0.412 37.615 38.000 0.046 0.000 1.051 213 I HN 0.500 nan 8.210 nan 0.000 0.413 214 E N 0.311 120.558 120.200 0.079 0.000 2.031 214 E HA -0.336 4.014 4.350 -0.001 0.000 0.193 214 E C 2.203 178.722 176.600 -0.136 0.000 0.994 214 E CA 1.729 58.098 56.400 -0.052 0.000 0.800 214 E CB -0.112 29.556 29.700 -0.053 0.000 0.752 214 E HN 0.511 nan 8.360 nan 0.000 0.447 215 H N 0.767 119.759 119.070 -0.129 0.000 2.289 215 H HA -0.156 4.400 4.556 -0.001 0.000 0.296 215 H C 2.178 177.446 175.328 -0.099 0.000 1.091 215 H CA 2.052 58.026 56.048 -0.125 0.000 1.274 215 H CB -0.431 29.277 29.762 -0.089 0.000 1.364 215 H HN 0.188 nan 8.280 nan 0.000 0.490 216 L N 0.026 121.238 121.223 -0.019 0.000 2.012 216 L HA -0.221 4.119 4.340 -0.001 0.000 0.210 216 L C 1.718 178.570 176.870 -0.028 0.000 1.073 216 L CA 2.145 56.972 54.840 -0.022 0.000 0.748 216 L CB -0.435 41.747 42.059 0.204 0.000 0.891 216 L HN 0.445 nan 8.230 nan 0.000 0.431 217 D N -0.160 120.231 120.400 -0.016 0.000 2.084 217 D HA -0.169 4.471 4.640 -0.001 0.000 0.196 217 D C 2.123 178.234 176.300 -0.315 0.000 0.985 217 D CA 1.077 55.061 54.000 -0.028 0.000 0.826 217 D CB -0.002 40.827 40.800 0.048 0.000 0.978 217 D HN 0.264 nan 8.370 nan 0.000 0.456 218 K N 0.226 120.351 120.400 -0.459 0.000 2.360 218 K HA -0.099 4.221 4.320 -0.001 0.000 0.201 218 K C 2.030 178.364 176.600 -0.443 0.000 1.046 218 K CA 0.312 56.289 56.287 -0.516 0.000 0.945 218 K CB -0.091 32.122 32.500 -0.479 0.000 0.750 218 K HN 0.203 nan 8.250 nan 0.000 0.464 219 M N -0.103 119.219 119.600 -0.463 0.000 2.156 219 M HA -0.067 4.413 4.480 -0.001 0.000 0.264 219 M C 2.002 177.962 176.300 -0.568 0.000 1.067 219 M CA 1.739 56.752 55.300 -0.479 0.000 1.131 219 M CB -0.172 32.120 32.600 -0.514 0.000 1.368 219 M HN 0.135 nan 8.290 nan 0.000 0.416 220 G N 0.016 108.398 108.800 -0.696 0.000 2.422 220 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.218 220 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.218 220 G C 1.388 176.150 174.900 -0.229 0.000 1.140 220 G CA 0.646 45.279 45.100 -0.777 0.000 0.775 220 G HN 0.429 nan 8.290 nan 0.000 0.545 221 M N 0.466 119.834 119.600 -0.386 0.000 2.175 221 M HA 0.019 4.498 4.480 -0.001 0.000 0.264 221 M C 2.813 178.953 176.300 -0.265 0.000 1.063 221 M CA 0.933 55.853 55.300 -0.632 0.000 1.119 221 M CB -0.060 31.824 32.600 -1.194 0.000 1.377 221 M HN 0.218 nan 8.290 nan 0.000 0.415 222 S N 0.523 116.079 115.700 -0.240 0.000 2.368 222 S HA -0.078 4.391 4.470 -0.001 0.000 0.225 222 S C 1.710 176.272 174.600 -0.062 0.000 1.030 222 S CA 1.205 59.331 58.200 -0.124 0.000 0.999 222 S CB -0.248 62.855 63.200 -0.162 0.000 0.844 222 S HN 0.327 nan 8.310 nan 0.000 0.459 223 I N 0.886 121.403 120.570 -0.088 0.000 2.286 223 I HA -0.113 4.057 4.170 -0.001 0.000 0.245 223 I C 1.967 178.078 176.117 -0.010 0.000 1.104 223 I CA 0.896 62.183 61.300 -0.020 0.000 1.397 223 I CB -0.284 37.724 38.000 0.014 0.000 1.072 223 I HN 0.265 nan 8.210 nan 0.000 0.417 224 I N 0.566 121.111 120.570 -0.042 0.000 2.163 224 I HA -0.313 3.856 4.170 -0.001 0.000 0.243 224 I C 2.311 178.354 176.117 -0.123 0.000 1.085 224 I CA 1.599 62.791 61.300 -0.179 0.000 1.347 224 I CB -0.383 37.498 38.000 -0.198 0.000 1.044 224 I HN 0.230 nan 8.210 nan 0.000 0.408 225 E N 0.332 120.562 120.200 0.051 0.000 2.331 225 E HA -0.235 4.115 4.350 -0.001 0.000 0.199 225 E C 1.761 178.402 176.600 0.068 0.000 1.008 225 E CA 0.750 57.227 56.400 0.129 0.000 0.843 225 E CB -0.022 29.798 29.700 0.200 0.000 0.761 225 E HN 0.613 nan 8.360 nan 0.000 0.507 226 Q N 0.029 119.843 119.800 0.023 0.000 2.403 226 Q HA 0.071 4.411 4.340 -0.001 0.000 0.203 226 Q C 0.496 176.499 176.000 0.005 0.000 0.932 226 Q CA 0.137 55.951 55.803 0.018 0.000 0.945 226 Q CB 0.230 28.976 28.738 0.014 0.000 1.045 226 Q HN 0.278 nan 8.270 nan 0.000 0.511 227 L N 1.755 122.964 121.223 -0.024 0.000 3.634 227 L HA -0.191 4.149 4.340 -0.001 0.000 0.423 227 L C -0.427 176.424 176.870 -0.032 0.000 1.253 227 L CA 0.285 55.098 54.840 -0.045 0.000 0.885 227 L CB -1.665 40.388 42.059 -0.009 0.000 1.789 227 L HN 0.164 nan 8.230 nan 0.000 0.904 228 D N 0.660 121.047 120.400 -0.022 0.000 2.454 228 D HA 0.327 4.967 4.640 -0.001 0.000 0.247 228 D C -1.027 175.303 176.300 0.049 0.000 1.129 228 D CA -2.039 51.971 54.000 0.016 0.000 0.877 228 D CB 1.579 42.399 40.800 0.033 0.000 1.082 228 D HN -0.048 nan 8.370 nan 0.000 0.537 229 P HA -0.123 nan 4.420 nan 0.000 0.216 229 P C 1.642 179.025 177.300 0.139 0.000 1.153 229 P CA 0.318 63.470 63.100 0.088 0.000 0.844 229 P CB 0.666 32.397 31.700 0.052 0.000 0.787 230 V N 0.753 120.721 119.914 0.090 0.000 2.255 230 V HA -0.223 3.897 4.120 -0.001 0.000 0.247 230 V C 3.000 179.149 176.094 0.091 0.000 1.051 230 V CA 2.591 64.937 62.300 0.077 0.000 1.018 230 V CB -1.476 30.375 31.823 0.047 0.000 0.641 230 V HN 0.263 nan 8.190 nan 0.000 0.445 231 S N -0.969 114.791 115.700 0.099 0.000 2.382 231 S HA -0.218 4.252 4.470 -0.001 0.000 0.228 231 S C 1.929 176.627 174.600 0.164 0.000 1.027 231 S CA 1.831 60.093 58.200 0.103 0.000 0.991 231 S CB -0.472 62.777 63.200 0.082 0.000 0.823 231 S HN 0.545 nan 8.310 nan 0.000 0.469 232 F N 1.957 121.935 119.950 0.046 0.000 2.113 232 F HA 0.033 4.560 4.527 -0.000 0.000 0.297 232 F C 2.765 178.634 175.800 0.116 0.000 1.103 232 F CA 1.659 59.715 58.000 0.092 0.000 1.248 232 F CB -1.073 37.952 39.000 0.041 0.000 0.999 232 F HN 0.298 nan 8.300 nan 0.000 0.475 233 S N 0.352 116.131 115.700 0.132 0.000 2.374 233 S HA -0.251 4.219 4.470 -0.001 0.000 0.227 233 S C 2.017 176.558 174.600 -0.097 0.000 1.037 233 S CA 1.924 60.118 58.200 -0.010 0.000 1.024 233 S CB -0.549 62.684 63.200 0.053 0.000 0.861 233 S HN 0.500 nan 8.310 nan 0.000 0.456 234 N N -0.097 118.581 118.700 -0.037 0.000 2.188 234 N HA -0.077 4.663 4.740 -0.001 0.000 0.184 234 N C 1.508 176.953 175.510 -0.108 0.000 1.018 234 N CA 1.380 54.389 53.050 -0.067 0.000 0.858 234 N CB -0.715 37.763 38.487 -0.016 0.000 0.989 234 N HN 0.679 nan 8.380 nan 0.000 0.426 235 Y N 1.801 121.988 120.300 -0.189 0.000 2.165 235 Y HA -0.100 4.449 4.550 -0.001 0.000 0.286 235 Y C 2.061 177.790 175.900 -0.285 0.000 1.155 235 Y CA 1.337 59.329 58.100 -0.179 0.000 1.164 235 Y CB -0.464 37.894 38.460 -0.169 0.000 0.978 235 Y HN -0.036 nan 8.280 nan 0.000 0.513 236 L N 0.124 120.982 121.223 -0.608 0.000 2.056 236 L HA -0.188 4.151 4.340 -0.001 0.000 0.207 236 L C 2.435 178.886 176.870 -0.697 0.000 1.078 236 L CA 1.604 56.023 54.840 -0.701 0.000 0.749 236 L CB -0.523 41.214 42.059 -0.537 0.000 0.901 236 L HN 0.097 nan 8.230 nan 0.000 0.433 237 K N 0.063 120.140 120.400 -0.537 0.000 2.147 237 K HA -0.202 4.118 4.320 -0.001 0.000 0.205 237 K C 2.154 178.359 176.600 -0.659 0.000 1.049 237 K CA 1.143 57.099 56.287 -0.552 0.000 0.936 237 K CB -0.020 32.315 32.500 -0.275 0.000 0.722 237 K HN 0.186 nan 8.250 nan 0.000 0.446 238 K N -0.227 119.812 120.400 -0.603 0.000 2.076 238 K HA -0.084 4.235 4.320 -0.001 0.000 0.204 238 K C 0.939 177.054 176.600 -0.809 0.000 1.051 238 K CA 1.226 57.096 56.287 -0.696 0.000 0.949 238 K CB 0.232 32.232 32.500 -0.832 0.000 0.726 238 K HN 0.115 nan 8.250 nan 0.000 0.443 239 Y N -1.422 118.597 120.300 -0.470 0.000 2.453 239 Y HA 0.199 4.750 4.550 0.001 0.000 0.247 239 Y C -0.388 175.404 175.900 -0.181 0.000 1.124 239 Y CA -0.303 57.572 58.100 -0.376 0.000 1.243 239 Y CB 0.295 38.427 38.460 -0.546 0.000 1.213 239 Y HN 0.146 nan 8.280 nan 0.000 0.523 240 H N -0.033 118.923 119.070 -0.191 0.000 2.690 240 H HA -0.220 4.335 4.556 -0.001 0.000 0.309 240 H C 0.183 175.295 175.328 -0.359 0.000 1.138 240 H CA 0.398 56.331 56.048 -0.191 0.000 1.142 240 H CB -1.317 28.432 29.762 -0.023 0.000 1.410 240 H HN 0.199 nan 8.280 nan 0.000 0.409 241 N N 1.388 119.868 118.700 -0.367 0.000 2.356 241 N HA -0.048 4.691 4.740 -0.001 0.000 0.252 241 N C 0.220 175.450 175.510 -0.466 0.000 1.241 241 N CA 1.032 53.814 53.050 -0.447 0.000 0.861 241 N CB 0.667 39.035 38.487 -0.198 0.000 1.075 241 N HN 0.399 nan 8.380 nan 0.000 0.461 242 T N 2.053 116.266 114.554 -0.568 0.000 4.313 242 T HA 0.269 4.619 4.350 -0.001 0.000 0.272 242 T C 0.765 175.362 174.700 -0.172 0.000 1.298 242 T CA -0.412 61.464 62.100 -0.375 0.000 1.124 242 T CB -1.269 67.382 68.868 -0.361 0.000 1.352 242 T HN 0.355 nan 8.240 nan 0.000 1.013 243 I N 2.321 122.774 120.570 -0.195 0.000 2.291 243 I HA 0.138 4.308 4.170 -0.001 0.000 0.292 243 I C 2.000 178.006 176.117 -0.184 0.000 1.064 243 I CA -1.147 60.032 61.300 -0.203 0.000 1.269 243 I CB 0.583 38.417 38.000 -0.277 0.000 1.418 243 I HN 0.649 nan 8.210 nan 0.000 0.485 244 C N 2.425 121.655 119.300 -0.117 0.000 2.425 244 C HA -0.024 4.436 4.460 -0.001 0.000 0.277 244 C C 1.989 176.932 174.990 -0.079 0.000 1.280 244 C CA 0.608 59.559 59.018 -0.112 0.000 1.744 244 C CB -1.556 26.155 27.740 -0.049 0.000 1.989 244 C HN 0.854 nan 8.230 nan 0.000 0.491 245 G N 1.161 109.942 108.800 -0.032 0.000 3.424 245 G HA2 0.222 4.181 3.960 -0.001 0.000 0.263 245 G HA3 0.222 4.181 3.960 -0.001 0.000 0.263 245 G C 1.522 176.386 174.900 -0.060 0.000 1.310 245 G CA 0.134 45.225 45.100 -0.014 0.000 1.089 245 G HN 0.856 nan 8.290 nan 0.000 0.534 246 R N -1.082 119.344 120.500 -0.124 0.000 2.193 246 R HA -0.070 4.269 4.340 -0.001 0.000 0.229 246 R C 1.465 177.698 176.300 -0.112 0.000 1.110 246 R CA 1.156 57.206 56.100 -0.084 0.000 0.988 246 R CB -0.458 29.726 30.300 -0.194 0.000 0.871 246 R HN 0.376 nan 8.270 nan 0.000 0.458 247 H N 0.652 119.737 119.070 0.025 0.000 2.344 247 H HA 0.135 4.691 4.556 -0.001 0.000 0.307 247 H C -0.691 174.635 175.328 -0.004 0.000 1.057 247 H CA 0.411 56.468 56.048 0.015 0.000 1.373 247 H CB -1.168 28.584 29.762 -0.017 0.000 1.421 247 H HN 0.174 nan 8.280 nan 0.000 0.532 248 P HA -0.155 nan 4.420 nan 0.000 0.216 248 P C 1.738 179.031 177.300 -0.012 0.000 1.154 248 P CA 1.302 64.416 63.100 0.023 0.000 0.865 248 P CB -0.182 31.526 31.700 0.012 0.000 0.789 249 I N -1.088 119.456 120.570 -0.043 0.000 2.226 249 I HA -0.202 3.968 4.170 -0.001 0.000 0.245 249 I C 2.513 178.538 176.117 -0.153 0.000 1.100 249 I CA 1.800 63.007 61.300 -0.155 0.000 1.374 249 I CB -1.216 36.629 38.000 -0.259 0.000 1.057 249 I HN 0.021 nan 8.210 nan 0.000 0.413 250 G N 0.607 109.397 108.800 -0.016 0.000 2.446 250 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.217 250 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.217 250 G C 1.692 176.620 174.900 0.046 0.000 1.168 250 G CA 1.152 46.287 45.100 0.058 0.000 0.771 250 G HN 0.257 nan 8.290 nan 0.000 0.551 251 V N 0.858 120.814 119.914 0.069 0.000 2.255 251 V HA -0.189 3.930 4.120 -0.001 0.000 0.247 251 V C 2.703 178.811 176.094 0.024 0.000 1.051 251 V CA 1.778 64.139 62.300 0.102 0.000 1.018 251 V CB -0.717 31.183 31.823 0.128 0.000 0.641 251 V HN 0.340 nan 8.190 nan 0.000 0.445 252 L N -0.347 120.843 121.223 -0.055 0.000 1.990 252 L HA -0.185 4.154 4.340 -0.001 0.000 0.213 252 L C 2.248 179.043 176.870 -0.125 0.000 1.072 252 L CA 1.966 56.730 54.840 -0.128 0.000 0.755 252 L CB -0.569 41.404 42.059 -0.144 0.000 0.889 252 L HN 0.209 nan 8.230 nan 0.000 0.432 253 L N -0.590 120.555 121.223 -0.129 0.000 2.131 253 L HA -0.205 4.135 4.340 -0.001 0.000 0.210 253 L C 2.349 179.184 176.870 -0.058 0.000 1.092 253 L CA 1.133 55.899 54.840 -0.123 0.000 0.759 253 L CB -0.695 41.268 42.059 -0.160 0.000 0.903 253 L HN 0.427 nan 8.230 nan 0.000 0.435 254 N N 0.056 118.743 118.700 -0.020 0.000 2.216 254 N HA -0.107 4.633 4.740 -0.001 0.000 0.183 254 N C 1.917 177.424 175.510 -0.004 0.000 1.017 254 N CA 1.350 54.404 53.050 0.008 0.000 0.861 254 N CB -0.018 38.497 38.487 0.046 0.000 0.986 254 N HN 0.286 nan 8.380 nan 0.000 0.428 255 A N 1.426 124.235 122.820 -0.017 0.000 1.908 255 A HA -0.100 4.220 4.320 -0.001 0.000 0.218 255 A C 2.271 179.810 177.584 -0.075 0.000 1.181 255 A CA 0.989 52.997 52.037 -0.048 0.000 0.627 255 A CB -0.617 18.313 19.000 -0.118 0.000 0.818 255 A HN 0.189 nan 8.150 nan 0.000 0.445 256 I N 0.055 120.575 120.570 -0.083 0.000 2.252 256 I HA -0.217 3.953 4.170 -0.001 0.000 0.245 256 I C 2.578 178.671 176.117 -0.040 0.000 1.102 256 I CA 1.782 63.041 61.300 -0.068 0.000 1.385 256 I CB -0.492 37.468 38.000 -0.065 0.000 1.064 256 I HN 0.369 nan 8.210 nan 0.000 0.414 257 T N -1.009 113.527 114.554 -0.030 0.000 2.867 257 T HA -0.177 4.172 4.350 -0.001 0.000 0.268 257 T C 1.715 176.407 174.700 -0.014 0.000 1.057 257 T CA 1.165 63.256 62.100 -0.015 0.000 1.136 257 T CB -0.277 68.587 68.868 -0.007 0.000 0.874 257 T HN 0.219 nan 8.240 nan 0.000 0.466 258 E N 1.273 121.462 120.200 -0.017 0.000 2.110 258 E HA -0.008 4.342 4.350 -0.001 0.000 0.193 258 E C 1.910 178.498 176.600 -0.020 0.000 0.988 258 E CA 0.843 57.233 56.400 -0.016 0.000 0.804 258 E CB -0.550 29.141 29.700 -0.014 0.000 0.745 258 E HN 0.497 nan 8.360 nan 0.000 0.458 259 L N -0.077 121.129 121.223 -0.028 0.000 2.179 259 L HA -0.066 4.273 4.340 -0.001 0.000 0.208 259 L C 2.447 179.307 176.870 -0.016 0.000 1.096 259 L CA 0.772 55.596 54.840 -0.026 0.000 0.779 259 L CB -0.313 41.723 42.059 -0.038 0.000 0.922 259 L HN 0.192 nan 8.230 nan 0.000 0.443 260 Q N 0.241 120.034 119.800 -0.013 0.000 2.124 260 Q HA -0.233 4.107 4.340 -0.001 0.000 0.202 260 Q C 2.027 178.025 176.000 -0.003 0.000 0.977 260 Q CA 1.302 57.103 55.803 -0.004 0.000 0.850 260 Q CB -0.036 28.701 28.738 -0.001 0.000 0.901 260 Q HN 0.362 nan 8.270 nan 0.000 0.429 261 K N 0.516 120.912 120.400 -0.006 0.000 2.281 261 K HA -0.097 4.222 4.320 -0.001 0.000 0.203 261 K C 0.553 177.149 176.600 -0.006 0.000 1.046 261 K CA 0.853 57.137 56.287 -0.006 0.000 0.938 261 K CB 0.187 32.683 32.500 -0.007 0.000 0.737 261 K HN 0.182 nan 8.250 nan 0.000 0.458 262 N N -0.759 117.937 118.700 -0.007 0.000 2.275 262 N HA 0.103 4.843 4.740 -0.001 0.000 0.236 262 N C 0.396 175.904 175.510 -0.004 0.000 1.154 262 N CA 0.657 53.702 53.050 -0.007 0.000 0.866 262 N CB 1.452 39.932 38.487 -0.011 0.000 1.093 262 N HN 0.243 nan 8.380 nan 0.000 0.515 263 G N 0.841 109.641 108.800 -0.001 0.000 2.179 263 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.260 263 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.260 263 G C 0.175 175.080 174.900 0.008 0.000 0.977 263 G CA -0.107 44.995 45.100 0.003 0.000 0.641 263 G HN 0.266 nan 8.290 nan 0.000 0.533 264 M N 0.377 119.980 119.600 0.005 0.000 2.245 264 M HA 0.228 4.708 4.480 -0.001 0.000 0.344 264 M C 0.418 176.731 176.300 0.022 0.000 1.170 264 M CA 0.421 55.727 55.300 0.010 0.000 1.135 264 M CB 0.375 32.974 32.600 -0.001 0.000 1.574 264 M HN 0.246 nan 8.290 nan 0.000 0.452 265 N N 3.010 121.735 118.700 0.042 0.000 2.408 265 N HA 0.612 5.352 4.740 -0.001 0.000 0.280 265 N C -1.444 174.130 175.510 0.106 0.000 1.002 265 N CA -0.274 52.821 53.050 0.075 0.000 0.907 265 N CB 1.177 39.716 38.487 0.087 0.000 1.161 265 N HN 0.505 nan 8.380 nan 0.000 0.488 266 M N 1.113 120.775 119.600 0.104 0.000 2.433 266 M HA 0.384 4.863 4.480 -0.001 0.000 0.290 266 M C -1.056 175.321 176.300 0.128 0.000 1.173 266 M CA -0.786 54.559 55.300 0.075 0.000 0.905 266 M CB 2.322 34.929 32.600 0.012 0.000 1.692 266 M HN 0.444 nan 8.290 nan 0.000 0.462 267 S N 1.319 117.088 115.700 0.115 0.000 2.500 267 S HA 0.765 5.234 4.470 -0.001 0.000 0.301 267 S C -1.279 173.359 174.600 0.062 0.000 1.092 267 S CA -0.717 57.560 58.200 0.128 0.000 1.030 267 S CB 1.514 64.837 63.200 0.206 0.000 1.031 267 S HN 0.610 nan 8.310 nan 0.000 0.483 268 F N 1.972 121.895 119.950 -0.044 0.000 2.443 268 F HA 0.689 5.216 4.527 0.000 0.000 0.335 268 F C -0.188 175.566 175.800 -0.076 0.000 1.104 268 F CA -0.054 57.883 58.000 -0.105 0.000 1.013 268 F CB 1.839 40.757 39.000 -0.137 0.000 1.136 268 F HN 0.710 nan 8.300 nan 0.000 0.470 269 S N 5.198 120.771 115.700 -0.211 0.000 2.614 269 S HA 0.463 4.932 4.470 -0.001 0.000 0.288 269 S C -1.062 173.466 174.600 -0.120 0.000 1.137 269 S CA -0.502 57.687 58.200 -0.019 0.000 0.992 269 S CB 0.888 64.052 63.200 -0.060 0.000 1.026 269 S HN 0.447 nan 8.310 nan 0.000 0.486 270 F N 2.633 122.664 119.950 0.135 0.000 2.443 270 F HA 0.239 4.766 4.527 -0.001 0.000 0.353 270 F C 1.163 176.965 175.800 0.004 0.000 1.101 270 F CA -0.346 57.707 58.000 0.088 0.000 1.226 270 F CB 0.545 39.581 39.000 0.060 0.000 1.140 270 F HN 0.407 nan 8.300 nan 0.000 0.557 271 L N 1.868 123.167 121.223 0.127 0.000 2.672 271 L HA 0.234 4.573 4.340 -0.001 0.000 0.236 271 L C -0.131 176.720 176.870 -0.032 0.000 1.092 271 L CA 0.424 55.299 54.840 0.057 0.000 0.887 271 L CB -0.794 41.305 42.059 0.068 0.000 1.168 271 L HN 0.709 nan 8.230 nan 0.000 0.502 272 N N -0.900 117.777 118.700 -0.038 0.000 2.745 272 N HA 0.269 5.009 4.740 -0.001 0.000 0.256 272 N C -1.792 173.736 175.510 0.029 0.000 1.268 272 N CA -0.471 52.472 53.050 -0.177 0.000 0.887 272 N CB 1.523 39.565 38.487 -0.741 0.000 1.575 272 N HN -0.057 nan 8.380 nan 0.000 0.496 273 Y N 1.662 121.891 120.300 -0.118 0.000 2.421 273 Y HA 0.797 5.347 4.550 -0.000 0.000 0.339 273 Y C -1.530 174.346 175.900 -0.041 0.000 0.996 273 Y CA -0.425 57.625 58.100 -0.083 0.000 1.046 273 Y CB 1.611 39.995 38.460 -0.127 0.000 1.226 273 Y HN 0.821 nan 8.280 nan 0.000 0.445 274 A N 4.907 127.372 122.820 -0.592 0.000 2.556 274 A HA 0.763 5.082 4.320 -0.001 0.000 0.294 274 A C -1.770 175.526 177.584 -0.479 0.000 1.091 274 A CA -0.886 50.946 52.037 -0.341 0.000 0.704 274 A CB 2.134 21.109 19.000 -0.042 0.000 1.300 274 A HN 0.741 nan 8.150 nan 0.000 0.406 275 Q N 0.065 119.716 119.800 -0.247 0.000 2.356 275 Q HA 0.408 4.748 4.340 -0.001 0.000 0.270 275 Q C 0.953 176.915 176.000 -0.063 0.000 1.058 275 Q CA -0.032 55.624 55.803 -0.244 0.000 0.802 275 Q CB 2.107 30.758 28.738 -0.144 0.000 1.303 275 Q HN 0.997 nan 8.270 nan 0.000 0.444 276 S N 0.790 116.456 115.700 -0.058 0.000 2.383 276 S HA -0.128 4.342 4.470 -0.001 0.000 0.229 276 S C 0.778 175.457 174.600 0.131 0.000 1.030 276 S CA 1.266 59.581 58.200 0.192 0.000 1.002 276 S CB -0.080 63.252 63.200 0.221 0.000 0.829 276 S HN 0.655 nan 8.310 nan 0.000 0.467 277 S N -1.109 114.618 115.700 0.044 0.000 2.672 277 S HA 0.548 5.017 4.470 -0.001 0.000 0.271 277 S C -1.817 172.753 174.600 -0.050 0.000 1.171 277 S CA -1.128 57.076 58.200 0.007 0.000 0.817 277 S CB 1.340 64.566 63.200 0.042 0.000 1.150 277 S HN 0.245 nan 8.310 nan 0.000 0.478 278 Q N 0.488 120.223 119.800 -0.108 0.000 2.394 278 Q HA 0.479 4.818 4.340 -0.001 0.000 0.259 278 Q C -1.100 174.832 176.000 -0.113 0.000 1.021 278 Q CA -0.492 55.197 55.803 -0.190 0.000 0.805 278 Q CB 1.041 29.480 28.738 -0.497 0.000 1.226 278 Q HN 0.722 nan 8.270 nan 0.000 0.476 279 C N 2.524 121.778 119.300 -0.076 0.000 2.633 279 C HA 0.091 4.550 4.460 -0.001 0.000 0.415 279 C C 1.496 176.388 174.990 -0.163 0.000 1.393 279 C CA 0.131 59.060 59.018 -0.149 0.000 1.700 279 C CB -0.300 27.223 27.740 -0.362 0.000 2.541 279 C HN 0.934 nan 8.230 nan 0.000 0.603 280 R N 1.111 121.511 120.500 -0.168 0.000 2.492 280 R HA 0.150 4.489 4.340 -0.001 0.000 0.219 280 R C 0.064 176.196 176.300 -0.280 0.000 0.886 280 R CA 0.206 56.200 56.100 -0.177 0.000 1.003 280 R CB 0.275 30.533 30.300 -0.069 0.000 1.345 280 R HN 0.776 nan 8.270 nan 0.000 0.631 281 N N -1.740 116.825 118.700 -0.224 0.000 2.653 281 N HA 0.160 4.900 4.740 -0.001 0.000 0.294 281 N C -0.588 174.823 175.510 -0.164 0.000 1.305 281 N CA -0.819 52.102 53.050 -0.215 0.000 0.827 281 N CB 0.650 39.129 38.487 -0.013 0.000 1.415 281 N HN -0.031 nan 8.380 nan 0.000 0.546 282 W N 0.329 121.695 121.300 0.111 0.000 2.595 282 W HA -0.027 4.632 4.660 -0.001 0.000 0.257 282 W C 1.745 178.369 176.519 0.176 0.000 1.267 282 W CA 0.169 57.640 57.345 0.209 0.000 1.300 282 W CB -0.082 29.444 29.460 0.108 0.000 1.120 282 W HN 0.498 nan 8.180 nan 0.000 0.618 283 Q N -0.057 119.909 119.800 0.277 0.000 2.425 283 Q HA 0.035 4.374 4.340 -0.001 0.000 0.204 283 Q C -0.251 175.849 176.000 0.168 0.000 0.933 283 Q CA 0.673 56.586 55.803 0.183 0.000 0.939 283 Q CB -0.449 28.363 28.738 0.124 0.000 1.044 283 Q HN 0.170 nan 8.270 nan 0.000 0.513 284 D N 2.630 123.145 120.400 0.192 0.000 2.357 284 D HA 0.271 4.910 4.640 -0.001 0.000 0.242 284 D C 0.013 176.509 176.300 0.326 0.000 1.153 284 D CA 0.313 54.421 54.000 0.180 0.000 0.918 284 D CB 1.135 41.982 40.800 0.077 0.000 1.181 284 D HN 0.202 nan 8.370 nan 0.000 0.435 285 S N -1.057 114.807 115.700 0.274 0.000 2.537 285 S HA 0.736 5.206 4.470 -0.001 0.000 0.271 285 S C -0.884 173.903 174.600 0.312 0.000 1.148 285 S CA -0.850 57.586 58.200 0.393 0.000 0.868 285 S CB 1.601 64.972 63.200 0.285 0.000 1.115 285 S HN 0.469 nan 8.310 nan 0.000 0.461 286 S N 0.140 116.067 115.700 0.379 0.000 2.625 286 S HA 0.845 5.315 4.470 -0.001 0.000 0.271 286 S C -1.487 173.182 174.600 0.115 0.000 1.161 286 S CA -0.856 57.466 58.200 0.203 0.000 0.820 286 S CB 1.203 64.457 63.200 0.090 0.000 1.137 286 S HN 1.177 nan 8.310 nan 0.000 0.470 287 V N 1.542 121.372 119.914 -0.140 0.000 2.588 287 V HA 0.652 4.772 4.120 -0.001 0.000 0.304 287 V C -0.243 175.384 176.094 -0.778 0.000 1.042 287 V CA -0.520 61.483 62.300 -0.496 0.000 0.877 287 V CB 1.932 33.425 31.823 -0.550 0.000 0.996 287 V HN 0.997 nan 8.190 nan 0.000 0.425 288 S N 3.551 118.860 115.700 -0.651 0.000 2.578 288 S HA 0.782 5.252 4.470 -0.001 0.000 0.283 288 S C -1.301 172.900 174.600 -0.664 0.000 1.195 288 S CA -0.353 57.467 58.200 -0.635 0.000 1.050 288 S CB 0.845 63.938 63.200 -0.178 0.000 1.012 288 S HN 0.541 nan 8.310 nan 0.000 0.511 289 Y N 0.230 120.400 120.300 -0.217 0.000 2.373 289 Y HA 0.677 5.226 4.550 -0.000 0.000 0.336 289 Y C 0.005 175.828 175.900 -0.130 0.000 0.979 289 Y CA -1.092 56.964 58.100 -0.073 0.000 1.080 289 Y CB 1.338 39.755 38.460 -0.071 0.000 1.190 289 Y HN 0.753 nan 8.280 nan 0.000 0.446 290 A N 1.737 124.698 122.820 0.235 0.000 2.401 290 A HA 0.986 5.305 4.320 -0.001 0.000 0.310 290 A C -1.238 176.561 177.584 0.358 0.000 1.075 290 A CA -0.605 51.555 52.037 0.204 0.000 0.746 290 A CB 1.220 20.163 19.000 -0.095 0.000 1.277 290 A HN 0.988 nan 8.150 nan 0.000 0.425 291 A N 0.713 123.717 122.820 0.306 0.000 2.356 291 A HA 0.904 5.224 4.320 -0.001 0.000 0.310 291 A C -0.013 177.630 177.584 0.098 0.000 1.075 291 A CA 0.025 52.175 52.037 0.189 0.000 0.746 291 A CB 1.437 20.498 19.000 0.101 0.000 1.221 291 A HN 2.165 nan 8.150 nan 0.000 0.443 292 G N -0.288 108.443 108.800 -0.115 0.000 2.690 292 G HA2 0.810 4.769 3.960 -0.001 0.000 0.293 292 G HA3 0.810 4.769 3.960 -0.001 0.000 0.293 292 G C -0.949 173.543 174.900 -0.681 0.000 1.399 292 G CA 0.117 44.952 45.100 -0.441 0.000 0.890 292 G HN 1.686 nan 8.290 nan 0.000 0.485 293 A N 0.013 122.222 122.820 -1.019 0.000 2.386 293 A HA 0.768 5.088 4.320 -0.001 0.000 0.311 293 A C -1.159 175.660 177.584 -1.276 0.000 1.068 293 A CA -0.635 50.850 52.037 -0.920 0.000 0.743 293 A CB 1.896 20.604 19.000 -0.486 0.000 1.258 293 A HN 1.467 nan 8.150 nan 0.000 0.429 294 L N 1.820 122.544 121.223 -0.831 0.000 2.289 294 L HA 0.758 5.098 4.340 -0.001 0.000 0.285 294 L C -0.315 176.372 176.870 -0.304 0.000 1.049 294 L CA 0.506 55.079 54.840 -0.445 0.000 0.804 294 L CB 1.544 43.553 42.059 -0.084 0.000 1.195 294 L HN 0.676 nan 8.230 nan 0.000 0.428 295 T N 3.666 118.048 114.554 -0.288 0.000 2.841 295 T HA 0.577 4.927 4.350 -0.001 0.000 0.285 295 T C -0.413 174.031 174.700 -0.427 0.000 0.991 295 T CA -0.618 61.274 62.100 -0.347 0.000 0.966 295 T CB 1.459 70.085 68.868 -0.404 0.000 0.962 295 T HN 0.365 nan 8.240 nan 0.000 0.438 296 V N 3.017 122.739 119.914 -0.320 0.000 2.686 296 V HA 0.441 4.561 4.120 -0.001 0.000 0.295 296 V C -0.115 175.819 176.094 -0.265 0.000 1.057 296 V CA -0.430 61.730 62.300 -0.233 0.000 1.012 296 V CB 1.072 32.834 31.823 -0.102 0.000 1.006 296 V HN 0.908 nan 8.190 nan 0.000 0.477 297 H N 0.000 119.061 119.070 -0.014 0.000 2.539 297 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 297 H CA 0.000 56.040 56.048 -0.013 0.000 1.023 297 H CB 0.000 29.754 29.762 -0.013 0.000 1.292 297 H HN 0.000 nan 8.280 nan 0.000 0.496