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 1qdn_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAGRSMQAAR CPTDELSLSN CAVVSEKDYQ SGQHVIVRTS PNHKYIFTLR DATA SEQUENCE THPSVVPGSV AFSLPQRKWA GLSIGQEIEV ALYSFDKAKQ CIGTMTIEID DATA SEQUENCE FLQKKNIDSN PYDTDKMAAE FIQQFNNQAF SVGQQLVFSF NDKLFGLLVK DATA SEQUENCE DIEAMDPXXX XXXXXXXXXQ KIEVGLVVGN SQVAFEKAEN SSLNLIGKAK DATA SEQUENCE T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 A N 1.375 124.213 122.820 0.030 0.000 2.372 2 A HA 0.938 5.258 4.320 0.000 0.000 0.271 2 A C 0.661 178.277 177.584 0.053 0.000 1.470 2 A CA 0.254 52.314 52.037 0.039 0.000 0.827 2 A CB -0.372 18.649 19.000 0.035 0.000 1.405 2 A HN 0.930 nan 8.150 nan 0.000 0.536 3 G N -1.530 107.308 108.800 0.065 0.000 2.535 3 G HA2 0.523 4.483 3.960 0.000 0.000 0.303 3 G HA3 0.523 4.483 3.960 0.000 0.000 0.303 3 G C 0.067 175.013 174.900 0.078 0.000 1.237 3 G CA -0.561 44.591 45.100 0.086 0.000 0.986 3 G HN 0.997 nan 8.290 nan 0.000 0.494 4 R N -1.389 119.168 120.500 0.095 0.000 2.528 4 R HA 0.569 4.909 4.340 0.000 0.000 0.271 4 R C -0.103 176.245 176.300 0.079 0.000 1.056 4 R CA -0.429 55.717 56.100 0.077 0.000 1.117 4 R CB 0.936 31.279 30.300 0.073 0.000 1.085 4 R HN 0.336 nan 8.270 nan 0.000 0.530 5 S N 1.821 117.557 115.700 0.060 0.000 2.465 5 S HA 0.400 4.870 4.470 0.000 0.000 0.279 5 S C -0.316 174.321 174.600 0.061 0.000 1.201 5 S CA -0.588 57.645 58.200 0.056 0.000 1.053 5 S CB 0.176 63.400 63.200 0.039 0.000 0.953 5 S HN 0.578 nan 8.310 nan 0.000 0.488 6 M N 3.070 122.713 119.600 0.072 0.000 2.744 6 M HA 0.453 4.933 4.480 0.000 0.000 0.283 6 M C -0.879 175.462 176.300 0.068 0.000 1.275 6 M CA -0.839 54.505 55.300 0.074 0.000 0.796 6 M CB 2.139 34.800 32.600 0.103 0.000 1.739 6 M HN 0.658 nan 8.290 nan 0.000 0.454 7 Q N 0.644 120.484 119.800 0.067 0.000 2.353 7 Q HA 0.746 5.086 4.340 0.000 0.000 0.268 7 Q C -1.449 174.608 176.000 0.095 0.000 1.045 7 Q CA -0.687 55.154 55.803 0.063 0.000 0.811 7 Q CB 2.319 31.082 28.738 0.042 0.000 1.305 7 Q HN 0.800 nan 8.270 nan 0.000 0.447 8 A N 2.240 125.126 122.820 0.111 0.000 2.409 8 A HA 0.664 4.984 4.320 0.000 0.000 0.262 8 A C -0.577 177.086 177.584 0.132 0.000 1.113 8 A CA 0.359 52.517 52.037 0.200 0.000 0.790 8 A CB 0.338 19.391 19.000 0.088 0.000 1.046 8 A HN 0.788 nan 8.150 nan 0.000 0.496 9 A N 2.794 125.698 122.820 0.140 0.000 2.387 9 A HA 0.796 5.116 4.320 0.000 0.000 0.303 9 A C 0.232 177.858 177.584 0.069 0.000 1.145 9 A CA -0.941 51.133 52.037 0.062 0.000 0.801 9 A CB 0.834 19.841 19.000 0.011 0.000 1.342 9 A HN 1.050 nan 8.150 nan 0.000 0.440 10 R N -0.426 120.093 120.500 0.032 0.000 2.560 10 R HA 0.520 4.860 4.340 0.000 0.000 0.270 10 R C -0.213 176.081 176.300 -0.011 0.000 1.074 10 R CA -0.384 55.732 56.100 0.027 0.000 1.140 10 R CB 0.375 30.685 30.300 0.016 0.000 1.073 10 R HN 0.539 nan 8.270 nan 0.000 0.527 11 C N 3.337 122.631 119.300 -0.010 0.000 2.648 11 C HA 0.146 4.606 4.460 0.000 0.000 0.419 11 C C -0.849 174.092 174.990 -0.081 0.000 1.352 11 C CA -1.402 57.584 59.018 -0.054 0.000 1.816 11 C CB 0.021 27.748 27.740 -0.022 0.000 2.598 11 C HN 0.743 nan 8.230 nan 0.000 0.598 12 P HA -0.036 nan 4.420 nan 0.000 0.216 12 P C 0.332 177.554 177.300 -0.130 0.000 1.153 12 P CA 1.671 64.657 63.100 -0.189 0.000 0.858 12 P CB 0.050 31.489 31.700 -0.435 0.000 0.789 13 T N -6.184 108.298 114.554 -0.120 0.000 2.843 13 T HA 0.279 4.629 4.350 0.000 0.000 0.302 13 T C 0.227 174.917 174.700 -0.016 0.000 1.232 13 T CA -0.807 61.263 62.100 -0.050 0.000 1.009 13 T CB 1.396 70.246 68.868 -0.029 0.000 1.254 13 T HN -0.283 nan 8.240 nan 0.000 0.504 14 D N 0.456 120.861 120.400 0.008 0.000 2.149 14 D HA -0.036 4.604 4.640 0.000 0.000 0.201 14 D C 1.654 177.978 176.300 0.041 0.000 0.972 14 D CA 1.182 55.198 54.000 0.027 0.000 0.835 14 D CB 0.088 40.905 40.800 0.029 0.000 0.966 14 D HN 0.649 nan 8.370 nan 0.000 0.476 15 E N 0.873 121.096 120.200 0.039 0.000 2.085 15 E HA -0.098 4.252 4.350 0.000 0.000 0.194 15 E C 2.253 178.891 176.600 0.064 0.000 0.994 15 E CA 0.219 56.650 56.400 0.052 0.000 0.801 15 E CB -0.391 29.338 29.700 0.049 0.000 0.743 15 E HN 0.261 nan 8.360 nan 0.000 0.453 16 L N 0.762 122.013 121.223 0.047 0.000 2.079 16 L HA -0.228 4.112 4.340 0.000 0.000 0.210 16 L C 2.292 179.206 176.870 0.073 0.000 1.081 16 L CA 1.549 56.419 54.840 0.050 0.000 0.752 16 L CB -0.524 41.528 42.059 -0.012 0.000 0.896 16 L HN 0.260 nan 8.230 nan 0.000 0.433 17 S N -0.238 115.507 115.700 0.074 0.000 2.440 17 S HA -0.180 4.290 4.470 0.000 0.000 0.238 17 S C 1.829 176.525 174.600 0.160 0.000 1.010 17 S CA 0.848 59.112 58.200 0.107 0.000 0.972 17 S CB -0.644 62.615 63.200 0.099 0.000 0.774 17 S HN 0.448 nan 8.310 nan 0.000 0.501 18 L N 2.256 123.579 121.223 0.166 0.000 2.265 18 L HA -0.072 4.269 4.340 0.000 0.000 0.215 18 L C 3.008 180.067 176.870 0.315 0.000 1.117 18 L CA 1.251 56.232 54.840 0.235 0.000 0.782 18 L CB -0.963 41.202 42.059 0.177 0.000 0.914 18 L HN 0.622 nan 8.230 nan 0.000 0.441 19 S N -0.543 115.302 115.700 0.243 0.000 2.406 19 S HA -0.229 4.241 4.470 0.000 0.000 0.228 19 S C 1.244 176.042 174.600 0.330 0.000 1.020 19 S CA 0.763 59.129 58.200 0.276 0.000 0.965 19 S CB -0.511 62.785 63.200 0.160 0.000 0.798 19 S HN 0.672 nan 8.310 nan 0.000 0.488 20 N N -0.377 118.459 118.700 0.227 0.000 2.741 20 N HA -0.176 4.564 4.740 0.000 0.000 0.250 20 N C -0.987 174.589 175.510 0.110 0.000 1.115 20 N CA 0.340 53.473 53.050 0.139 0.000 0.724 20 N CB -1.859 36.632 38.487 0.006 0.000 1.090 20 N HN 0.530 nan 8.380 nan 0.000 0.558 21 C N 0.410 119.784 119.300 0.122 0.000 2.399 21 C HA 0.809 5.269 4.460 0.000 0.000 0.348 21 C C 0.981 175.999 174.990 0.046 0.000 1.183 21 C CA -0.312 58.768 59.018 0.103 0.000 2.023 21 C CB 1.228 29.006 27.740 0.062 0.000 2.361 21 C HN 0.479 nan 8.230 nan 0.000 0.521 22 A N 1.786 124.595 122.820 -0.018 0.000 2.366 22 A HA 0.575 4.895 4.320 0.000 0.000 0.272 22 A C -0.360 177.052 177.584 -0.287 0.000 1.135 22 A CA -0.079 51.733 52.037 -0.376 0.000 0.804 22 A CB 0.153 18.831 19.000 -0.537 0.000 1.064 22 A HN 0.727 nan 8.150 nan 0.000 0.499 23 V N 3.805 123.523 119.914 -0.328 0.000 2.481 23 V HA 0.546 4.666 4.120 0.000 0.000 0.286 23 V C 0.400 176.390 176.094 -0.174 0.000 1.042 23 V CA -0.045 62.149 62.300 -0.177 0.000 0.928 23 V CB 1.101 32.853 31.823 -0.119 0.000 0.986 23 V HN 1.003 nan 8.190 nan 0.000 0.462 24 V N 1.464 121.341 119.914 -0.061 0.000 3.156 24 V HA 0.764 4.884 4.120 0.000 0.000 0.310 24 V C -0.167 175.962 176.094 0.058 0.000 1.234 24 V CA -0.826 61.475 62.300 0.002 0.000 1.065 24 V CB 1.955 33.824 31.823 0.077 0.000 1.088 24 V HN 0.735 nan 8.190 nan 0.000 0.451 25 S N -0.105 115.641 115.700 0.077 0.000 2.537 25 S HA 0.244 4.714 4.470 0.000 0.000 0.275 25 S C 0.988 175.622 174.600 0.057 0.000 1.272 25 S CA 0.294 58.528 58.200 0.057 0.000 1.050 25 S CB 0.934 64.156 63.200 0.036 0.000 0.961 25 S HN 1.077 nan 8.310 nan 0.000 0.496 26 E N 3.595 123.816 120.200 0.035 0.000 2.401 26 E HA -0.132 4.218 4.350 0.000 0.000 0.199 26 E C 1.232 177.831 176.600 -0.001 0.000 1.023 26 E CA 0.910 57.324 56.400 0.024 0.000 0.859 26 E CB -0.070 29.635 29.700 0.009 0.000 0.780 26 E HN 0.645 nan 8.360 nan 0.000 0.523 27 K N 0.289 120.682 120.400 -0.012 0.000 2.296 27 K HA -0.048 4.272 4.320 0.000 0.000 0.200 27 K C 1.088 177.631 176.600 -0.095 0.000 1.048 27 K CA 1.164 57.427 56.287 -0.041 0.000 0.966 27 K CB 0.253 32.734 32.500 -0.031 0.000 0.754 27 K HN 0.185 nan 8.250 nan 0.000 0.466 28 D N -1.122 119.208 120.400 -0.117 0.000 2.338 28 D HA 0.047 4.687 4.640 0.000 0.000 0.224 28 D C 0.230 176.151 176.300 -0.631 0.000 0.967 28 D CA 0.995 54.783 54.000 -0.354 0.000 0.896 28 D CB 0.421 41.060 40.800 -0.268 0.000 1.028 28 D HN 0.015 nan 8.370 nan 0.000 0.493 29 Y N -0.240 120.058 120.300 -0.002 0.000 2.715 29 Y HA 0.283 4.833 4.550 0.000 0.000 0.331 29 Y C -0.221 175.676 175.900 -0.005 0.000 1.197 29 Y CA -1.276 56.824 58.100 -0.000 0.000 1.079 29 Y CB 1.149 39.609 38.460 0.001 0.000 1.298 29 Y HN -0.328 nan 8.280 nan 0.000 0.477 30 Q N 0.230 120.144 119.800 0.190 0.000 2.348 30 Q HA 0.665 5.005 4.340 0.000 0.000 0.271 30 Q C -1.205 174.832 176.000 0.061 0.000 1.067 30 Q CA -1.017 54.840 55.803 0.090 0.000 0.839 30 Q CB 2.090 30.862 28.738 0.057 0.000 1.354 30 Q HN 0.602 nan 8.270 nan 0.000 0.447 31 S N 0.512 116.230 115.700 0.030 0.000 2.563 31 S HA 0.373 4.843 4.470 0.000 0.000 0.284 31 S C 1.029 175.612 174.600 -0.028 0.000 1.331 31 S CA 0.833 59.034 58.200 0.003 0.000 1.047 31 S CB 0.494 63.698 63.200 0.007 0.000 0.859 31 S HN 1.082 nan 8.310 nan 0.000 0.514 32 G N 1.742 110.497 108.800 -0.075 0.000 2.284 32 G HA2 -0.219 3.741 3.960 0.000 0.000 0.230 32 G HA3 -0.219 3.741 3.960 0.000 0.000 0.230 32 G C 0.012 174.719 174.900 -0.320 0.000 1.021 32 G CA -0.126 44.885 45.100 -0.148 0.000 0.619 32 G HN 0.648 nan 8.290 nan 0.000 0.510 33 Q N 0.872 120.558 119.800 -0.190 0.000 2.454 33 Q HA 0.457 4.797 4.340 0.000 0.000 0.247 33 Q C -0.129 175.698 176.000 -0.289 0.000 1.028 33 Q CA 0.107 55.806 55.803 -0.173 0.000 0.910 33 Q CB 0.444 29.189 28.738 0.011 0.000 1.276 33 Q HN 0.624 nan 8.270 nan 0.000 0.489 34 H N -0.339 118.825 119.070 0.158 0.000 2.569 34 H HA 0.540 5.096 4.556 -0.000 0.000 0.357 34 H C -0.587 174.846 175.328 0.175 0.000 1.153 34 H CA -0.677 55.501 56.048 0.217 0.000 1.193 34 H CB 1.653 31.680 29.762 0.442 0.000 1.602 34 H HN 0.461 nan 8.280 nan 0.000 0.523 35 V N 0.160 120.238 119.914 0.272 0.000 2.962 35 V HA 0.538 4.658 4.120 0.000 0.000 0.313 35 V C -0.255 175.964 176.094 0.207 0.000 1.099 35 V CA -1.089 61.322 62.300 0.185 0.000 0.971 35 V CB 2.489 34.315 31.823 0.005 0.000 1.028 35 V HN 0.715 nan 8.190 nan 0.000 0.430 36 I N 2.895 123.566 120.570 0.168 0.000 2.362 36 I HA 0.647 4.817 4.170 0.000 0.000 0.289 36 I C -0.949 175.260 176.117 0.154 0.000 0.994 36 I CA -0.722 60.633 61.300 0.092 0.000 1.158 36 I CB 1.510 39.530 38.000 0.033 0.000 1.315 36 I HN 0.606 nan 8.210 nan 0.000 0.451 37 V N 8.148 128.199 119.914 0.229 0.000 2.333 37 V HA 0.388 4.508 4.120 0.000 0.000 0.274 37 V C 0.267 176.469 176.094 0.179 0.000 1.028 37 V CA -0.607 61.832 62.300 0.233 0.000 0.851 37 V CB 1.104 33.128 31.823 0.336 0.000 1.000 37 V HN 0.683 nan 8.190 nan 0.000 0.456 38 R N 3.003 123.572 120.500 0.115 0.000 2.202 38 R HA 0.312 4.652 4.340 0.000 0.000 0.334 38 R C 1.126 177.474 176.300 0.081 0.000 1.036 38 R CA 0.323 56.470 56.100 0.077 0.000 0.878 38 R CB 1.103 31.432 30.300 0.049 0.000 1.067 38 R HN 0.870 nan 8.270 nan 0.000 0.457 39 T N -0.602 114.011 114.554 0.099 0.000 3.014 39 T HA 0.129 4.479 4.350 0.000 0.000 0.250 39 T C 0.491 175.226 174.700 0.058 0.000 1.060 39 T CA 0.520 62.662 62.100 0.070 0.000 1.040 39 T CB 0.095 69.009 68.868 0.077 0.000 0.971 39 T HN 0.559 nan 8.240 nan 0.000 0.497 40 S N 0.045 115.783 115.700 0.063 0.000 2.669 40 S HA 0.434 4.904 4.470 0.000 0.000 0.266 40 S C -2.985 171.623 174.600 0.014 0.000 1.149 40 S CA -0.880 57.346 58.200 0.044 0.000 0.842 40 S CB 0.805 64.049 63.200 0.072 0.000 1.160 40 S HN -0.074 nan 8.310 nan 0.000 0.487 41 P HA 0.273 nan 4.420 nan 0.000 0.241 41 P C 0.301 177.552 177.300 -0.083 0.000 1.191 41 P CA 0.524 63.602 63.100 -0.035 0.000 0.771 41 P CB -0.161 31.523 31.700 -0.028 0.000 0.929 42 N N -1.702 116.939 118.700 -0.099 0.000 2.220 42 N HA 0.058 4.798 4.740 0.000 0.000 0.195 42 N C -0.216 174.954 175.510 -0.567 0.000 1.123 42 N CA 0.357 53.241 53.050 -0.276 0.000 0.874 42 N CB 0.180 38.516 38.487 -0.251 0.000 0.995 42 N HN 0.313 nan 8.380 nan 0.000 0.498 43 H N -0.592 118.370 119.070 -0.180 0.000 2.954 43 H HA 0.421 4.977 4.556 0.000 0.000 0.361 43 H C -0.844 174.281 175.328 -0.337 0.000 1.122 43 H CA -0.591 55.238 56.048 -0.365 0.000 1.217 43 H CB 1.892 31.381 29.762 -0.454 0.000 1.776 43 H HN -0.264 nan 8.280 nan 0.000 0.533 44 K N 2.924 123.118 120.400 -0.344 0.000 2.640 44 K HA 0.299 4.619 4.320 0.000 0.000 0.245 44 K C -1.540 174.853 176.600 -0.344 0.000 0.962 44 K CA -0.514 55.646 56.287 -0.212 0.000 0.896 44 K CB 1.373 33.785 32.500 -0.146 0.000 1.147 44 K HN 0.428 nan 8.250 nan 0.000 0.445 45 Y N 2.368 122.602 120.300 -0.111 0.000 2.342 45 Y HA 0.432 4.982 4.550 -0.000 0.000 0.334 45 Y C 0.408 176.230 175.900 -0.131 0.000 1.067 45 Y CA -0.854 57.108 58.100 -0.230 0.000 1.128 45 Y CB 1.133 39.364 38.460 -0.382 0.000 1.200 45 Y HN 0.303 nan 8.280 nan 0.000 0.464 46 I N 4.208 124.716 120.570 -0.103 0.000 2.336 46 I HA 0.330 4.500 4.170 0.000 0.000 0.292 46 I C -0.990 175.008 176.117 -0.198 0.000 0.991 46 I CA -0.304 60.923 61.300 -0.122 0.000 1.227 46 I CB 0.645 38.473 38.000 -0.286 0.000 1.366 46 I HN 0.414 nan 8.210 nan 0.000 0.466 47 F N 2.740 122.789 119.950 0.165 0.000 2.593 47 F HA 0.498 5.025 4.527 0.000 0.000 0.320 47 F C 0.347 176.243 175.800 0.161 0.000 1.060 47 F CA -0.666 57.429 58.000 0.158 0.000 0.940 47 F CB 2.153 41.257 39.000 0.173 0.000 1.268 47 F HN 0.182 nan 8.300 nan 0.000 0.475 48 T N 3.313 118.053 114.554 0.309 0.000 2.824 48 T HA 0.608 4.958 4.350 0.000 0.000 0.280 48 T C -0.265 174.491 174.700 0.094 0.000 0.995 48 T CA -0.593 61.649 62.100 0.237 0.000 1.009 48 T CB 0.760 69.749 68.868 0.203 0.000 0.955 48 T HN 0.269 nan 8.240 nan 0.000 0.452 49 L N 2.866 124.082 121.223 -0.012 0.000 2.399 49 L HA 0.705 5.045 4.340 0.000 0.000 0.265 49 L C 0.451 177.303 176.870 -0.030 0.000 1.089 49 L CA -0.873 53.934 54.840 -0.054 0.000 0.802 49 L CB 0.880 42.868 42.059 -0.118 0.000 1.180 49 L HN 0.439 nan 8.230 nan 0.000 0.454 50 R N 0.310 120.798 120.500 -0.020 0.000 2.535 50 R HA 0.336 4.676 4.340 0.000 0.000 0.274 50 R C -0.840 175.475 176.300 0.024 0.000 1.090 50 R CA -0.443 55.663 56.100 0.011 0.000 0.930 50 R CB 1.921 32.239 30.300 0.031 0.000 1.223 50 R HN 0.828 nan 8.270 nan 0.000 0.441 51 T N 0.330 114.907 114.554 0.039 0.000 2.882 51 T HA 0.333 4.683 4.350 0.000 0.000 0.287 51 T C -0.304 174.453 174.700 0.094 0.000 1.014 51 T CA -0.367 61.767 62.100 0.056 0.000 1.049 51 T CB 1.257 70.148 68.868 0.039 0.000 1.001 51 T HN 0.602 nan 8.240 nan 0.000 0.525 52 H N 1.310 120.376 119.070 -0.007 0.000 3.086 52 H HA 0.274 4.830 4.556 0.000 0.000 0.353 52 H C -2.609 172.716 175.328 -0.006 0.000 1.134 52 H CA -1.558 54.486 56.048 -0.007 0.000 1.248 52 H CB 2.355 32.109 29.762 -0.013 0.000 1.878 52 H HN 0.364 nan 8.280 nan 0.000 0.527 53 P HA -0.086 nan 4.420 nan 0.000 0.218 53 P C 1.068 178.443 177.300 0.125 0.000 1.148 53 P CA 1.261 64.348 63.100 -0.022 0.000 0.822 53 P CB 0.392 32.016 31.700 -0.126 0.000 0.784 54 S N -1.249 114.663 115.700 0.353 0.000 2.522 54 S HA 0.019 4.489 4.470 0.000 0.000 0.227 54 S C 0.830 175.490 174.600 0.099 0.000 0.986 54 S CA 0.159 58.480 58.200 0.202 0.000 0.929 54 S CB -0.487 62.823 63.200 0.184 0.000 0.769 54 S HN -0.061 nan 8.310 nan 0.000 0.529 55 V N 3.120 123.096 119.914 0.103 0.000 2.479 55 V HA 0.092 4.212 4.120 0.000 0.000 0.281 55 V C 0.424 176.535 176.094 0.028 0.000 1.031 55 V CA -0.359 61.960 62.300 0.031 0.000 1.038 55 V CB 0.792 32.626 31.823 0.017 0.000 0.981 55 V HN 0.083 nan 8.190 nan 0.000 0.478 56 V N 9.071 128.994 119.914 0.014 0.000 2.540 56 V HA 0.087 4.207 4.120 0.000 0.000 0.297 56 V C -1.866 174.237 176.094 0.015 0.000 1.024 56 V CA -1.009 61.299 62.300 0.014 0.000 1.105 56 V CB 0.788 32.618 31.823 0.011 0.000 0.938 56 V HN 0.797 nan 8.190 nan 0.000 0.482 57 P HA 0.187 nan 4.420 nan 0.000 0.264 57 P C 0.906 178.214 177.300 0.013 0.000 1.183 57 P CA 1.428 64.535 63.100 0.010 0.000 0.763 57 P CB 0.532 32.232 31.700 -0.000 0.000 0.807 58 G N 1.333 110.146 108.800 0.021 0.000 2.175 58 G HA2 -0.192 3.768 3.960 0.000 0.000 0.244 58 G HA3 -0.192 3.768 3.960 0.000 0.000 0.244 58 G C 0.222 175.147 174.900 0.043 0.000 0.982 58 G CA 0.267 45.385 45.100 0.030 0.000 0.641 58 G HN 0.847 nan 8.290 nan 0.000 0.527 59 S N -1.287 114.435 115.700 0.036 0.000 2.638 59 S HA 0.855 5.325 4.470 0.000 0.000 0.302 59 S C -0.703 173.893 174.600 -0.007 0.000 1.096 59 S CA -0.336 57.880 58.200 0.026 0.000 0.953 59 S CB 3.145 66.354 63.200 0.014 0.000 1.107 59 S HN 1.110 nan 8.310 nan 0.000 0.503 60 V N 1.235 121.115 119.914 -0.057 0.000 2.483 60 V HA 0.762 4.882 4.120 0.000 0.000 0.297 60 V C 0.181 176.014 176.094 -0.436 0.000 1.027 60 V CA -0.634 61.502 62.300 -0.274 0.000 0.855 60 V CB 1.213 32.833 31.823 -0.337 0.000 0.995 60 V HN 1.234 nan 8.190 nan 0.000 0.424 61 A N 5.200 127.732 122.820 -0.480 0.000 2.328 61 A HA 0.888 5.208 4.320 0.000 0.000 0.284 61 A C -0.990 176.238 177.584 -0.593 0.000 1.160 61 A CA -0.065 51.754 52.037 -0.364 0.000 0.818 61 A CB 0.179 19.053 19.000 -0.209 0.000 1.087 61 A HN 0.636 nan 8.150 nan 0.000 0.504 62 F N 1.061 120.942 119.950 -0.117 0.000 2.551 62 F HA 0.491 5.018 4.527 0.000 0.000 0.316 62 F C 0.965 176.735 175.800 -0.050 0.000 1.089 62 F CA -0.336 57.594 58.000 -0.116 0.000 0.915 62 F CB 2.243 41.143 39.000 -0.167 0.000 1.186 62 F HN 0.688 nan 8.300 nan 0.000 0.456 63 S N 2.389 118.197 115.700 0.180 0.000 2.661 63 S HA 0.299 4.769 4.470 0.000 0.000 0.265 63 S C 1.076 175.751 174.600 0.124 0.000 1.225 63 S CA -0.761 57.511 58.200 0.121 0.000 0.986 63 S CB 0.780 64.050 63.200 0.116 0.000 1.008 63 S HN 0.826 nan 8.310 nan 0.000 0.565 64 L N 0.916 122.193 121.223 0.090 0.000 1.989 64 L HA -0.003 4.337 4.340 0.000 0.000 0.211 64 L C -0.741 176.182 176.870 0.088 0.000 1.071 64 L CA 1.771 56.655 54.840 0.072 0.000 0.749 64 L CB -1.767 40.327 42.059 0.058 0.000 0.890 64 L HN 0.537 nan 8.230 nan 0.000 0.431 65 P HA -0.208 nan 4.420 nan 0.000 0.216 65 P C 1.415 178.825 177.300 0.184 0.000 1.153 65 P CA 1.505 64.681 63.100 0.127 0.000 0.858 65 P CB -0.006 31.767 31.700 0.122 0.000 0.789 66 Q N -0.811 119.127 119.800 0.230 0.000 2.124 66 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 66 Q C 2.304 178.384 176.000 0.134 0.000 0.977 66 Q CA 1.130 57.145 55.803 0.354 0.000 0.850 66 Q CB -0.364 28.654 28.738 0.466 0.000 0.901 66 Q HN 0.301 nan 8.270 nan 0.000 0.429 67 R N 0.873 121.387 120.500 0.024 0.000 2.092 67 R HA -0.083 4.257 4.340 0.000 0.000 0.231 67 R C 2.095 178.330 176.300 -0.108 0.000 1.119 67 R CA 1.087 57.111 56.100 -0.127 0.000 0.970 67 R CB -0.076 30.181 30.300 -0.071 0.000 0.864 67 R HN 0.196 nan 8.270 nan 0.000 0.440 68 K N -0.241 120.158 120.400 -0.002 0.000 2.001 68 K HA -0.186 4.134 4.320 0.000 0.000 0.208 68 K C 1.804 178.421 176.600 0.029 0.000 1.048 68 K CA 1.445 57.740 56.287 0.014 0.000 0.932 68 K CB -0.320 32.218 32.500 0.063 0.000 0.715 68 K HN 0.157 nan 8.250 nan 0.000 0.437 69 W N 1.668 122.908 121.300 -0.101 0.000 2.318 69 W HA -0.203 4.457 4.660 0.000 0.000 0.313 69 W C 1.810 178.154 176.519 -0.291 0.000 1.221 69 W CA 2.031 59.308 57.345 -0.113 0.000 1.266 69 W CB -0.477 28.945 29.460 -0.063 0.000 1.150 69 W HN 0.061 nan 8.180 nan 0.000 0.496 70 A N -0.008 122.391 122.820 -0.702 0.000 2.251 70 A HA 0.384 4.704 4.320 0.000 0.000 0.209 70 A C 1.587 178.680 177.584 -0.819 0.000 1.187 70 A CA 0.812 51.948 52.037 -1.502 0.000 0.823 70 A CB -1.302 16.886 19.000 -1.354 0.000 0.846 70 A HN 0.983 nan 8.150 nan 0.000 0.486 71 G N -0.344 108.188 108.800 -0.446 0.000 2.366 71 G HA2 -0.225 3.735 3.960 0.000 0.000 0.299 71 G HA3 -0.225 3.735 3.960 0.000 0.000 0.299 71 G C -0.102 174.640 174.900 -0.263 0.000 1.020 71 G CA 0.657 45.590 45.100 -0.278 0.000 1.026 71 G HN 0.485 nan 8.290 nan 0.000 0.512 72 L N 0.183 121.228 121.223 -0.296 0.000 2.334 72 L HA 0.790 5.130 4.340 0.000 0.000 0.272 72 L C 0.682 177.449 176.870 -0.172 0.000 1.020 72 L CA -0.473 54.199 54.840 -0.281 0.000 0.812 72 L CB 2.153 43.929 42.059 -0.472 0.000 1.264 72 L HN 0.443 nan 8.230 nan 0.000 0.439 73 S N 1.456 117.082 115.700 -0.124 0.000 2.536 73 S HA 0.564 5.034 4.470 0.000 0.000 0.287 73 S C -0.522 174.051 174.600 -0.044 0.000 1.101 73 S CA -0.936 57.223 58.200 -0.069 0.000 0.950 73 S CB 1.638 64.808 63.200 -0.050 0.000 1.056 73 S HN 0.302 nan 8.310 nan 0.000 0.481 74 I N 2.508 123.066 120.570 -0.019 0.000 2.821 74 I HA 0.249 4.419 4.170 0.000 0.000 0.294 74 I C 1.724 177.843 176.117 0.003 0.000 1.210 74 I CA 2.023 63.325 61.300 0.003 0.000 1.430 74 I CB -0.616 37.390 38.000 0.009 0.000 1.356 74 I HN 1.278 nan 8.210 nan 0.000 0.563 75 G N 4.862 113.670 108.800 0.013 0.000 2.254 75 G HA2 -0.254 3.706 3.960 0.000 0.000 0.225 75 G HA3 -0.254 3.706 3.960 0.000 0.000 0.225 75 G C 0.474 175.379 174.900 0.009 0.000 1.003 75 G CA 0.176 45.283 45.100 0.012 0.000 0.622 75 G HN 0.645 nan 8.290 nan 0.000 0.507 76 Q N 1.366 121.165 119.800 -0.002 0.000 2.304 76 Q HA 0.256 4.596 4.340 0.000 0.000 0.301 76 Q C 0.130 176.134 176.000 0.007 0.000 1.063 76 Q CA 0.397 56.195 55.803 -0.009 0.000 0.947 76 Q CB 0.244 28.959 28.738 -0.038 0.000 1.201 76 Q HN 0.544 nan 8.270 nan 0.000 0.389 77 E N 4.309 124.514 120.200 0.009 0.000 2.229 77 E HA 0.307 4.657 4.350 0.000 0.000 0.283 77 E C -0.588 176.027 176.600 0.024 0.000 1.030 77 E CA -0.347 56.067 56.400 0.022 0.000 0.836 77 E CB 0.539 30.251 29.700 0.020 0.000 1.068 77 E HN 0.545 nan 8.360 nan 0.000 0.401 78 I N 0.306 120.901 120.570 0.042 0.000 2.892 78 I HA 0.533 4.703 4.170 0.000 0.000 0.306 78 I C -0.551 175.607 176.117 0.067 0.000 1.078 78 I CA -1.048 60.282 61.300 0.050 0.000 1.032 78 I CB 2.012 40.048 38.000 0.060 0.000 1.229 78 I HN 0.390 nan 8.210 nan 0.000 0.435 79 E N 3.112 123.354 120.200 0.071 0.000 2.151 79 E HA 0.581 4.931 4.350 0.000 0.000 0.275 79 E C -1.699 174.962 176.600 0.101 0.000 0.936 79 E CA -0.691 55.756 56.400 0.078 0.000 0.777 79 E CB 2.012 31.749 29.700 0.062 0.000 1.108 79 E HN 0.567 nan 8.360 nan 0.000 0.401 80 V N 2.901 122.886 119.914 0.119 0.000 2.540 80 V HA 0.764 4.884 4.120 0.000 0.000 0.302 80 V C -0.408 175.781 176.094 0.158 0.000 1.035 80 V CA -0.641 61.743 62.300 0.140 0.000 0.873 80 V CB 1.349 33.265 31.823 0.155 0.000 0.992 80 V HN 0.786 nan 8.190 nan 0.000 0.428 81 A N 4.379 127.288 122.820 0.149 0.000 2.475 81 A HA 0.827 5.147 4.320 0.000 0.000 0.301 81 A C -0.868 176.819 177.584 0.173 0.000 1.059 81 A CA -0.706 51.427 52.037 0.160 0.000 0.710 81 A CB 1.303 20.380 19.000 0.128 0.000 1.288 81 A HN 0.792 nan 8.150 nan 0.000 0.408 82 L N 1.643 122.978 121.223 0.188 0.000 2.490 82 L HA 0.121 4.461 4.340 0.000 0.000 0.274 82 L C -0.590 176.396 176.870 0.194 0.000 1.201 82 L CA 0.340 55.291 54.840 0.185 0.000 0.869 82 L CB 0.324 42.487 42.059 0.174 0.000 1.123 82 L HN 0.791 nan 8.230 nan 0.000 0.484 83 Y N 2.737 123.086 120.300 0.081 0.000 2.393 83 Y HA 0.355 4.905 4.550 -0.000 0.000 0.341 83 Y C -0.092 175.827 175.900 0.031 0.000 0.988 83 Y CA -0.524 57.582 58.100 0.010 0.000 1.078 83 Y CB 1.982 40.421 38.460 -0.036 0.000 1.203 83 Y HN 0.473 nan 8.280 nan 0.000 0.453 84 S N 6.122 121.403 115.700 -0.699 0.000 2.478 84 S HA 0.552 5.022 4.470 0.000 0.000 0.312 84 S C -1.464 172.768 174.600 -0.615 0.000 1.094 84 S CA -0.465 57.498 58.200 -0.395 0.000 1.081 84 S CB 0.007 63.080 63.200 -0.213 0.000 1.007 84 S HN 0.497 nan 8.310 nan 0.000 0.475 85 F N 3.941 123.784 119.950 -0.178 0.000 2.404 85 F HA 0.330 4.857 4.527 0.000 0.000 0.358 85 F C 0.781 176.540 175.800 -0.068 0.000 1.120 85 F CA -0.411 57.523 58.000 -0.111 0.000 1.144 85 F CB 1.272 40.239 39.000 -0.054 0.000 1.133 85 F HN 0.698 nan 8.300 nan 0.000 0.495 86 D N 0.623 121.050 120.400 0.045 0.000 2.672 86 D HA 0.120 4.760 4.640 0.000 0.000 0.287 86 D C -0.492 175.827 176.300 0.030 0.000 1.559 86 D CA -0.328 53.694 54.000 0.036 0.000 0.796 86 D CB -0.140 40.652 40.800 -0.013 0.000 1.181 86 D HN 0.299 nan 8.370 nan 0.000 0.458 87 K N 0.235 120.667 120.400 0.054 0.000 2.427 87 K HA 0.694 5.014 4.320 0.000 0.000 0.252 87 K C 0.601 177.241 176.600 0.066 0.000 0.931 87 K CA -0.636 55.678 56.287 0.044 0.000 0.793 87 K CB 2.453 34.968 32.500 0.026 0.000 1.211 87 K HN -0.066 nan 8.250 nan 0.000 0.426 88 A N 3.065 125.913 122.820 0.047 0.000 1.927 88 A HA -0.251 4.069 4.320 0.000 0.000 0.220 88 A C 1.579 179.193 177.584 0.051 0.000 1.185 88 A CA 1.765 53.828 52.037 0.045 0.000 0.639 88 A CB -0.378 18.640 19.000 0.029 0.000 0.820 88 A HN 0.790 nan 8.150 nan 0.000 0.451 89 K N -0.582 119.848 120.400 0.049 0.000 2.281 89 K HA -0.178 4.142 4.320 0.000 0.000 0.203 89 K C 2.010 178.656 176.600 0.078 0.000 1.046 89 K CA 1.498 57.815 56.287 0.050 0.000 0.938 89 K CB -0.164 32.360 32.500 0.040 0.000 0.737 89 K HN 0.682 nan 8.250 nan 0.000 0.458 90 Q N -0.081 119.791 119.800 0.120 0.000 2.389 90 Q HA 0.007 4.347 4.340 0.000 0.000 0.204 90 Q C 0.344 176.441 176.000 0.162 0.000 0.944 90 Q CA 0.125 56.053 55.803 0.207 0.000 0.908 90 Q CB 0.183 29.141 28.738 0.367 0.000 1.002 90 Q HN 0.256 nan 8.270 nan 0.000 0.493 91 C N 1.594 120.948 119.300 0.090 0.000 2.632 91 C HA 0.229 4.689 4.460 0.000 0.000 0.415 91 C C 0.801 175.806 174.990 0.025 0.000 1.332 91 C CA -1.034 58.004 59.018 0.033 0.000 1.874 91 C CB -0.556 27.198 27.740 0.023 0.000 2.596 91 C HN 0.341 nan 8.230 nan 0.000 0.590 92 I N 3.314 123.889 120.570 0.009 0.000 2.533 92 I HA 0.186 4.356 4.170 0.000 0.000 0.284 92 I C 1.421 177.533 176.117 -0.009 0.000 1.109 92 I CA 0.605 61.906 61.300 0.003 0.000 1.412 92 I CB 0.688 38.690 38.000 0.003 0.000 1.396 92 I HN 0.992 nan 8.210 nan 0.000 0.543 93 G N 4.818 113.608 108.800 -0.018 0.000 2.524 93 G HA2 0.061 4.021 3.960 0.000 0.000 0.210 93 G HA3 0.061 4.021 3.960 0.000 0.000 0.210 93 G C 0.426 175.298 174.900 -0.046 0.000 1.187 93 G CA 0.562 45.647 45.100 -0.024 0.000 0.825 93 G HN 0.592 nan 8.290 nan 0.000 0.558 94 T N -2.774 111.742 114.554 -0.064 0.000 2.896 94 T HA 0.694 5.044 4.350 0.000 0.000 0.297 94 T C -0.843 173.777 174.700 -0.134 0.000 1.108 94 T CA -0.704 61.335 62.100 -0.101 0.000 1.004 94 T CB 2.455 71.267 68.868 -0.093 0.000 1.159 94 T HN 0.248 nan 8.240 nan 0.000 0.499 95 M N 1.667 121.143 119.600 -0.208 0.000 2.322 95 M HA 0.461 4.941 4.480 0.000 0.000 0.285 95 M C -1.784 174.297 176.300 -0.365 0.000 1.119 95 M CA -0.267 54.873 55.300 -0.267 0.000 0.953 95 M CB 2.250 34.663 32.600 -0.312 0.000 1.701 95 M HN 0.791 nan 8.290 nan 0.000 0.479 96 T N 5.787 120.150 114.554 -0.318 0.000 2.767 96 T HA 0.651 5.001 4.350 0.000 0.000 0.284 96 T C -0.520 173.940 174.700 -0.400 0.000 0.973 96 T CA -0.343 61.551 62.100 -0.342 0.000 0.996 96 T CB 0.676 69.414 68.868 -0.215 0.000 0.927 96 T HN 0.520 nan 8.240 nan 0.000 0.456 97 I N 2.449 122.700 120.570 -0.531 0.000 2.465 97 I HA 0.348 4.518 4.170 0.000 0.000 0.291 97 I C 0.209 176.171 176.117 -0.259 0.000 1.014 97 I CA -0.867 60.139 61.300 -0.491 0.000 1.093 97 I CB 2.218 39.719 38.000 -0.832 0.000 1.267 97 I HN 0.586 nan 8.210 nan 0.000 0.431 98 E N 7.185 127.299 120.200 -0.144 0.000 2.167 98 E HA 0.468 4.818 4.350 0.000 0.000 0.284 98 E C -1.383 175.224 176.600 0.012 0.000 1.016 98 E CA -0.427 55.946 56.400 -0.046 0.000 0.817 98 E CB 1.660 31.338 29.700 -0.036 0.000 1.080 98 E HN 0.557 nan 8.360 nan 0.000 0.397 99 I N 3.177 123.782 120.570 0.059 0.000 2.797 99 I HA 0.530 4.700 4.170 0.000 0.000 0.307 99 I C -1.285 174.864 176.117 0.054 0.000 1.033 99 I CA -0.537 60.807 61.300 0.074 0.000 1.071 99 I CB 1.926 39.950 38.000 0.040 0.000 1.255 99 I HN 0.686 nan 8.210 nan 0.000 0.445 100 D N 3.022 123.478 120.400 0.093 0.000 2.728 100 D HA 0.275 4.915 4.640 0.000 0.000 0.249 100 D C -1.356 175.010 176.300 0.110 0.000 1.225 100 D CA -0.361 53.697 54.000 0.098 0.000 0.748 100 D CB 1.129 42.000 40.800 0.119 0.000 1.326 100 D HN 0.238 nan 8.370 nan 0.000 0.426 101 F N 1.808 121.798 119.950 0.067 0.000 2.602 101 F HA 0.084 4.611 4.527 -0.000 0.000 0.367 101 F C 1.611 177.362 175.800 -0.082 0.000 1.126 101 F CA -0.194 57.721 58.000 -0.142 0.000 1.321 101 F CB 0.385 39.286 39.000 -0.164 0.000 1.094 101 F HN 0.362 nan 8.300 nan 0.000 0.594 102 L N 2.160 123.399 121.223 0.027 0.000 1.961 102 L HA -0.130 4.210 4.340 0.000 0.000 0.210 102 L C 0.891 177.795 176.870 0.057 0.000 1.072 102 L CA 1.814 56.685 54.840 0.051 0.000 0.749 102 L CB -0.592 41.482 42.059 0.025 0.000 0.889 102 L HN 0.558 nan 8.230 nan 0.000 0.432 103 Q N 0.385 120.206 119.800 0.035 0.000 2.369 103 Q HA 0.046 4.386 4.340 0.000 0.000 0.247 103 Q C 0.812 176.818 176.000 0.010 0.000 1.083 103 Q CA -0.057 55.755 55.803 0.016 0.000 0.905 103 Q CB 0.642 29.375 28.738 -0.009 0.000 1.305 103 Q HN 0.287 nan 8.270 nan 0.000 0.465 104 K N 1.633 122.046 120.400 0.022 0.000 2.444 104 K HA -0.239 4.081 4.320 0.000 0.000 0.200 104 K C 1.001 177.575 176.600 -0.043 0.000 1.045 104 K CA 1.252 57.546 56.287 0.011 0.000 0.934 104 K CB 0.103 32.616 32.500 0.021 0.000 0.756 104 K HN 0.368 nan 8.250 nan 0.000 0.477 105 K N 0.756 121.127 120.400 -0.050 0.000 1.995 105 K HA -0.049 4.271 4.320 0.000 0.000 0.207 105 K C 0.985 177.509 176.600 -0.127 0.000 1.041 105 K CA 0.448 56.694 56.287 -0.069 0.000 0.942 105 K CB -0.114 32.359 32.500 -0.046 0.000 0.731 105 K HN 0.033 nan 8.250 nan 0.000 0.439 106 N N 1.861 120.477 118.700 -0.140 0.000 2.416 106 N HA 0.040 4.780 4.740 0.000 0.000 0.265 106 N C -1.231 173.986 175.510 -0.490 0.000 1.195 106 N CA 0.518 53.441 53.050 -0.211 0.000 0.943 106 N CB 0.208 38.617 38.487 -0.130 0.000 1.115 106 N HN 0.126 nan 8.380 nan 0.000 0.481 107 I N 3.428 123.644 120.570 -0.588 0.000 2.560 107 I HA 0.101 4.271 4.170 0.000 0.000 0.283 107 I C -0.659 175.093 176.117 -0.609 0.000 1.115 107 I CA -0.893 59.754 61.300 -1.088 0.000 1.066 107 I CB 1.661 39.261 38.000 -0.665 0.000 1.221 107 I HN 0.444 nan 8.210 nan 0.000 0.450 108 D N 3.900 124.003 120.400 -0.495 0.000 2.193 108 D HA 0.172 4.812 4.640 0.000 0.000 0.249 108 D C 0.687 177.088 176.300 0.168 0.000 1.034 108 D CA -0.523 53.467 54.000 -0.017 0.000 0.902 108 D CB 2.120 43.011 40.800 0.152 0.000 1.182 108 D HN 0.476 nan 8.370 nan 0.000 0.436 109 S N 1.112 116.882 115.700 0.117 0.000 2.603 109 S HA -0.049 4.421 4.470 0.000 0.000 0.220 109 S C 0.617 175.309 174.600 0.154 0.000 0.967 109 S CA -0.581 57.703 58.200 0.140 0.000 0.920 109 S CB -0.464 62.779 63.200 0.071 0.000 0.773 109 S HN 0.408 nan 8.310 nan 0.000 0.529 110 N N 4.138 122.928 118.700 0.151 0.000 2.395 110 N HA 0.170 4.910 4.740 0.000 0.000 0.246 110 N C -2.687 172.840 175.510 0.028 0.000 1.246 110 N CA -0.662 52.405 53.050 0.027 0.000 0.879 110 N CB 0.100 38.532 38.487 -0.093 0.000 1.098 110 N HN 0.301 nan 8.380 nan 0.000 0.444 111 P HA 0.240 nan 4.420 nan 0.000 0.290 111 P C -1.275 175.949 177.300 -0.127 0.000 1.276 111 P CA -0.115 62.989 63.100 0.006 0.000 0.808 111 P CB 0.404 32.107 31.700 0.004 0.000 0.966 112 Y N 0.677 121.005 120.300 0.046 0.000 2.341 112 Y HA 0.232 4.782 4.550 0.000 0.000 0.337 112 Y C 0.878 176.761 175.900 -0.028 0.000 1.014 112 Y CA -0.362 57.760 58.100 0.037 0.000 1.111 112 Y CB 1.074 39.517 38.460 -0.028 0.000 1.194 112 Y HN 0.294 nan 8.280 nan 0.000 0.462 113 D N 1.978 122.454 120.400 0.127 0.000 2.352 113 D HA 0.019 4.659 4.640 0.000 0.000 0.245 113 D C 1.201 177.467 176.300 -0.057 0.000 1.224 113 D CA 0.172 54.201 54.000 0.047 0.000 0.879 113 D CB 0.952 41.797 40.800 0.074 0.000 1.057 113 D HN 0.766 nan 8.370 nan 0.000 0.491 114 T N 0.688 115.171 114.554 -0.119 0.000 2.720 114 T HA -0.211 4.139 4.350 0.000 0.000 0.268 114 T C 1.265 175.892 174.700 -0.121 0.000 1.037 114 T CA 1.036 62.995 62.100 -0.235 0.000 1.144 114 T CB -0.083 68.721 68.868 -0.106 0.000 0.864 114 T HN 0.323 nan 8.240 nan 0.000 0.444 115 D N 1.227 121.610 120.400 -0.028 0.000 2.158 115 D HA -0.102 4.538 4.640 0.000 0.000 0.197 115 D C 2.121 178.436 176.300 0.026 0.000 0.995 115 D CA 1.321 55.330 54.000 0.014 0.000 0.846 115 D CB -0.185 40.628 40.800 0.022 0.000 0.941 115 D HN 0.363 nan 8.370 nan 0.000 0.456 116 K N 0.420 120.836 120.400 0.027 0.000 2.062 116 K HA 0.025 4.345 4.320 0.000 0.000 0.205 116 K C 2.239 178.865 176.600 0.044 0.000 1.051 116 K CA 0.694 57.047 56.287 0.111 0.000 0.941 116 K CB -0.153 32.497 32.500 0.251 0.000 0.719 116 K HN 0.076 nan 8.250 nan 0.000 0.440 117 M N -0.534 118.880 119.600 -0.309 0.000 2.117 117 M HA -0.114 4.366 4.480 0.000 0.000 0.262 117 M C 2.209 178.507 176.300 -0.004 0.000 1.065 117 M CA 1.723 56.677 55.300 -0.577 0.000 1.114 117 M CB -0.378 31.532 32.600 -1.150 0.000 1.361 117 M HN 0.200 nan 8.290 nan 0.000 0.408 118 A N 0.617 123.497 122.820 0.099 0.000 1.902 118 A HA -0.073 4.247 4.320 0.000 0.000 0.217 118 A C 2.407 180.104 177.584 0.189 0.000 1.181 118 A CA 2.024 54.194 52.037 0.223 0.000 0.623 118 A CB -0.949 18.139 19.000 0.145 0.000 0.818 118 A HN 0.500 nan 8.150 nan 0.000 0.443 119 A N -0.635 122.271 122.820 0.142 0.000 1.902 119 A HA -0.174 4.146 4.320 0.000 0.000 0.217 119 A C 2.038 179.722 177.584 0.166 0.000 1.181 119 A CA 1.784 53.901 52.037 0.134 0.000 0.623 119 A CB -0.507 18.557 19.000 0.108 0.000 0.818 119 A HN 0.645 nan 8.150 nan 0.000 0.443 120 E N -1.514 118.820 120.200 0.224 0.000 2.107 120 E HA -0.147 4.203 4.350 0.000 0.000 0.191 120 E C 1.706 178.445 176.600 0.232 0.000 0.982 120 E CA 0.901 57.451 56.400 0.250 0.000 0.809 120 E CB -0.203 29.731 29.700 0.390 0.000 0.756 120 E HN 0.618 nan 8.360 nan 0.000 0.459 121 F N 1.238 121.265 119.950 0.129 0.000 2.069 121 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 121 F C 1.949 177.775 175.800 0.042 0.000 1.113 121 F CA 1.326 59.319 58.000 -0.011 0.000 1.214 121 F CB -0.078 38.843 39.000 -0.130 0.000 0.978 121 F HN 0.040 nan 8.300 nan 0.000 0.474 122 I N 0.423 121.158 120.570 0.276 0.000 2.264 122 I HA -0.276 3.894 4.170 0.000 0.000 0.248 122 I C 2.379 178.524 176.117 0.047 0.000 1.111 122 I CA 1.267 62.669 61.300 0.170 0.000 1.382 122 I CB -1.477 36.614 38.000 0.153 0.000 1.060 122 I HN 0.358 nan 8.210 nan 0.000 0.418 123 Q N 0.689 120.505 119.800 0.025 0.000 1.967 123 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 123 Q C 2.230 178.174 176.000 -0.094 0.000 0.985 123 Q CA 1.991 57.788 55.803 -0.011 0.000 0.839 123 Q CB -0.266 28.481 28.738 0.015 0.000 0.906 123 Q HN 0.716 nan 8.270 nan 0.000 0.423 124 Q N -1.201 118.456 119.800 -0.239 0.000 2.297 124 Q HA -0.045 4.295 4.340 0.000 0.000 0.204 124 Q C 1.182 176.916 176.000 -0.443 0.000 0.962 124 Q CA 0.979 56.542 55.803 -0.399 0.000 0.879 124 Q CB -0.128 28.264 28.738 -0.577 0.000 0.947 124 Q HN 0.318 nan 8.270 nan 0.000 0.462 125 F N 0.907 120.777 119.950 -0.134 0.000 2.639 125 F HA 0.230 4.758 4.527 0.000 0.000 0.302 125 F C 0.432 176.222 175.800 -0.017 0.000 1.097 125 F CA -1.165 56.770 58.000 -0.108 0.000 1.294 125 F CB 0.279 39.104 39.000 -0.292 0.000 1.027 125 F HN 0.044 nan 8.300 nan 0.000 0.550 126 N N 1.675 120.439 118.700 0.106 0.000 2.412 126 N HA -0.097 4.643 4.740 0.000 0.000 0.254 126 N C 0.153 175.714 175.510 0.084 0.000 1.232 126 N CA 0.879 53.982 53.050 0.088 0.000 0.880 126 N CB -0.150 38.366 38.487 0.049 0.000 1.076 126 N HN 0.332 nan 8.380 nan 0.000 0.458 127 N N -0.401 118.335 118.700 0.061 0.000 2.782 127 N HA -0.228 4.512 4.740 0.000 0.000 0.251 127 N C -1.275 174.288 175.510 0.089 0.000 1.101 127 N CA 0.475 53.554 53.050 0.048 0.000 0.764 127 N CB -0.702 37.825 38.487 0.067 0.000 1.122 127 N HN 0.695 nan 8.380 nan 0.000 0.561 128 Q N -0.101 119.727 119.800 0.047 0.000 2.301 128 Q HA 0.750 5.090 4.340 0.000 0.000 0.267 128 Q C -0.581 175.267 176.000 -0.252 0.000 1.035 128 Q CA -0.646 55.136 55.803 -0.035 0.000 0.856 128 Q CB 1.972 30.664 28.738 -0.077 0.000 1.337 128 Q HN 0.254 nan 8.270 nan 0.000 0.450 129 A N 1.819 124.433 122.820 -0.342 0.000 2.309 129 A HA 0.706 5.026 4.320 0.000 0.000 0.298 129 A C -1.175 176.060 177.584 -0.581 0.000 1.165 129 A CA -0.162 51.674 52.037 -0.335 0.000 0.821 129 A CB 0.186 19.172 19.000 -0.024 0.000 1.102 129 A HN 0.573 nan 8.150 nan 0.000 0.500 130 F N 0.618 120.509 119.950 -0.099 0.000 2.576 130 F HA 0.594 5.121 4.527 0.000 0.000 0.313 130 F C 0.536 176.277 175.800 -0.100 0.000 1.078 130 F CA -0.169 57.738 58.000 -0.155 0.000 0.921 130 F CB 2.801 41.703 39.000 -0.163 0.000 1.232 130 F HN 0.485 nan 8.300 nan 0.000 0.459 131 S N 0.777 116.503 115.700 0.043 0.000 2.542 131 S HA 0.532 5.002 4.470 0.000 0.000 0.293 131 S C -0.946 173.670 174.600 0.026 0.000 1.089 131 S CA -0.833 57.417 58.200 0.082 0.000 0.961 131 S CB 2.122 65.477 63.200 0.259 0.000 1.062 131 S HN 0.313 nan 8.310 nan 0.000 0.483 132 V N 2.537 122.483 119.914 0.053 0.000 2.557 132 V HA 0.343 4.463 4.120 0.000 0.000 0.301 132 V C 1.510 177.648 176.094 0.075 0.000 1.026 132 V CA 1.747 64.060 62.300 0.022 0.000 1.137 132 V CB -0.067 31.773 31.823 0.028 0.000 0.917 132 V HN 1.341 nan 8.190 nan 0.000 0.484 133 G N 3.221 112.023 108.800 0.004 0.000 2.213 133 G HA2 -0.258 3.702 3.960 0.000 0.000 0.236 133 G HA3 -0.258 3.702 3.960 0.000 0.000 0.236 133 G C 0.333 175.151 174.900 -0.137 0.000 0.991 133 G CA 0.328 45.463 45.100 0.057 0.000 0.629 133 G HN 0.740 nan 8.290 nan 0.000 0.517 134 Q N 0.839 120.341 119.800 -0.497 0.000 2.364 134 Q HA 0.449 4.789 4.340 0.000 0.000 0.267 134 Q C 0.163 175.782 176.000 -0.634 0.000 0.999 134 Q CA 0.305 55.328 55.803 -1.301 0.000 0.886 134 Q CB 0.243 28.151 28.738 -1.383 0.000 1.243 134 Q HN 0.582 nan 8.270 nan 0.000 0.415 135 Q N 3.229 122.707 119.800 -0.537 0.000 2.282 135 Q HA 0.579 4.919 4.340 0.000 0.000 0.260 135 Q C -1.001 174.935 176.000 -0.107 0.000 0.964 135 Q CA -0.389 55.305 55.803 -0.181 0.000 0.880 135 Q CB 1.380 30.097 28.738 -0.034 0.000 1.286 135 Q HN 0.525 nan 8.270 nan 0.000 0.445 136 L N 0.303 121.516 121.223 -0.017 0.000 2.341 136 L HA 0.735 5.075 4.340 0.000 0.000 0.254 136 L C -0.793 176.172 176.870 0.158 0.000 1.040 136 L CA -1.358 53.519 54.840 0.063 0.000 0.837 136 L CB 1.651 43.738 42.059 0.046 0.000 1.425 136 L HN 0.236 nan 8.230 nan 0.000 0.414 137 V N 1.026 121.076 119.914 0.225 0.000 2.417 137 V HA 0.431 4.551 4.120 0.000 0.000 0.291 137 V C -1.019 175.355 176.094 0.468 0.000 1.024 137 V CA -0.308 62.163 62.300 0.285 0.000 0.861 137 V CB 1.627 33.584 31.823 0.222 0.000 0.985 137 V HN 0.538 nan 8.190 nan 0.000 0.436 138 F N 3.595 123.728 119.950 0.304 0.000 2.499 138 F HA 0.560 5.087 4.527 -0.000 0.000 0.333 138 F C 0.235 176.267 175.800 0.386 0.000 1.138 138 F CA -0.384 57.843 58.000 0.379 0.000 0.945 138 F CB 1.785 41.016 39.000 0.385 0.000 1.181 138 F HN 0.484 nan 8.300 nan 0.000 0.435 139 S N 6.974 122.698 115.700 0.039 0.000 2.430 139 S HA 0.504 4.974 4.470 0.000 0.000 0.289 139 S C -1.266 173.146 174.600 -0.313 0.000 1.143 139 S CA -0.270 57.893 58.200 -0.062 0.000 1.067 139 S CB 0.263 63.478 63.200 0.026 0.000 0.964 139 S HN 0.543 nan 8.310 nan 0.000 0.485 140 F N 5.545 125.308 119.950 -0.311 0.000 2.574 140 F HA 0.455 4.982 4.527 -0.000 0.000 0.313 140 F C 0.307 176.129 175.800 0.037 0.000 1.130 140 F CA -0.787 57.022 58.000 -0.318 0.000 0.936 140 F CB 1.108 39.714 39.000 -0.657 0.000 1.219 140 F HN 0.690 nan 8.300 nan 0.000 0.445 141 N N 4.374 122.684 118.700 -0.650 0.000 2.716 141 N HA -0.274 4.466 4.740 0.000 0.000 0.250 141 N C -0.004 175.443 175.510 -0.105 0.000 1.033 141 N CA 1.705 54.508 53.050 -0.412 0.000 0.727 141 N CB -0.929 37.301 38.487 -0.428 0.000 0.950 141 N HN 0.932 nan 8.380 nan 0.000 0.541 142 D N -2.005 118.350 120.400 -0.075 0.000 2.945 142 D HA -0.199 4.441 4.640 0.000 0.000 0.225 142 D C -0.729 175.582 176.300 0.017 0.000 1.158 142 D CA 1.496 55.483 54.000 -0.021 0.000 0.805 142 D CB -0.349 40.436 40.800 -0.025 0.000 1.098 142 D HN 0.482 nan 8.370 nan 0.000 0.426 143 K N -0.376 120.058 120.400 0.057 0.000 2.422 143 K HA 0.650 4.970 4.320 0.000 0.000 0.251 143 K C -0.517 176.014 176.600 -0.116 0.000 0.933 143 K CA -0.531 55.741 56.287 -0.025 0.000 0.798 143 K CB 1.656 34.156 32.500 -0.000 0.000 1.238 143 K HN 0.051 nan 8.250 nan 0.000 0.428 144 L N 3.726 124.796 121.223 -0.255 0.000 2.289 144 L HA 0.556 4.896 4.340 0.000 0.000 0.285 144 L C -0.832 175.796 176.870 -0.403 0.000 1.049 144 L CA -0.615 54.134 54.840 -0.151 0.000 0.804 144 L CB 0.386 42.424 42.059 -0.035 0.000 1.195 144 L HN 0.435 nan 8.230 nan 0.000 0.428 145 F N 0.213 120.182 119.950 0.032 0.000 2.561 145 F HA 0.651 5.178 4.527 0.000 0.000 0.321 145 F C 0.747 176.615 175.800 0.112 0.000 1.065 145 F CA -0.844 57.165 58.000 0.015 0.000 0.934 145 F CB 1.839 40.806 39.000 -0.056 0.000 1.215 145 F HN 0.351 nan 8.300 nan 0.000 0.471 146 G N 2.133 111.084 108.800 0.252 0.000 2.332 146 G HA2 0.669 4.629 3.960 0.000 0.000 0.310 146 G HA3 0.669 4.629 3.960 0.000 0.000 0.310 146 G C -1.341 173.664 174.900 0.174 0.000 1.123 146 G CA -0.566 44.646 45.100 0.187 0.000 0.873 146 G HN 0.535 nan 8.290 nan 0.000 0.460 147 L N 1.672 122.977 121.223 0.136 0.000 2.362 147 L HA 0.600 4.940 4.340 0.000 0.000 0.271 147 L C -0.943 175.914 176.870 -0.022 0.000 1.002 147 L CA -1.115 53.762 54.840 0.062 0.000 0.818 147 L CB 2.306 44.398 42.059 0.056 0.000 1.298 147 L HN 0.381 nan 8.230 nan 0.000 0.420 148 L N 2.956 124.138 121.223 -0.068 0.000 2.372 148 L HA 0.484 4.824 4.340 0.000 0.000 0.274 148 L C -0.667 176.107 176.870 -0.159 0.000 0.988 148 L CA -0.339 54.441 54.840 -0.099 0.000 0.833 148 L CB 1.925 43.954 42.059 -0.051 0.000 1.236 148 L HN 0.270 nan 8.230 nan 0.000 0.410 149 V N 6.842 126.638 119.914 -0.196 0.000 2.421 149 V HA 0.173 4.293 4.120 0.000 0.000 0.271 149 V C 1.129 177.132 176.094 -0.152 0.000 1.031 149 V CA -0.206 61.962 62.300 -0.221 0.000 1.032 149 V CB 0.186 31.882 31.823 -0.211 0.000 1.009 149 V HN 0.771 nan 8.190 nan 0.000 0.477 150 K N 2.721 123.025 120.400 -0.161 0.000 2.166 150 K HA 0.165 4.485 4.320 0.000 0.000 0.201 150 K C 0.369 176.912 176.600 -0.095 0.000 1.052 150 K CA 0.577 56.799 56.287 -0.109 0.000 0.969 150 K CB 0.304 32.738 32.500 -0.110 0.000 0.761 150 K HN 0.806 nan 8.250 nan 0.000 0.459 151 D N -1.148 119.178 120.400 -0.124 0.000 2.654 151 D HA 0.439 5.079 4.640 0.000 0.000 0.231 151 D C -1.610 174.622 176.300 -0.112 0.000 1.239 151 D CA -0.540 53.402 54.000 -0.097 0.000 0.790 151 D CB 1.612 42.358 40.800 -0.089 0.000 1.480 151 D HN -0.116 nan 8.370 nan 0.000 0.442 152 I N 1.553 122.078 120.570 -0.074 0.000 2.607 152 I HA 0.370 4.540 4.170 0.000 0.000 0.290 152 I C -0.817 175.275 176.117 -0.041 0.000 1.129 152 I CA -0.640 60.620 61.300 -0.065 0.000 1.042 152 I CB 2.223 40.203 38.000 -0.034 0.000 1.242 152 I HN 0.271 nan 8.210 nan 0.000 0.421 153 E N 3.817 123.991 120.200 -0.044 0.000 2.293 153 E HA 0.723 5.073 4.350 0.000 0.000 0.270 153 E C -0.884 175.707 176.600 -0.016 0.000 0.879 153 E CA -0.862 55.521 56.400 -0.027 0.000 0.756 153 E CB 2.873 32.552 29.700 -0.036 0.000 1.208 153 E HN 0.668 nan 8.360 nan 0.000 0.428 154 A N 2.719 125.537 122.820 -0.003 0.000 2.257 154 A HA 0.507 4.827 4.320 0.000 0.000 0.289 154 A C -0.035 177.549 177.584 -0.001 0.000 1.095 154 A CA -0.540 51.501 52.037 0.006 0.000 0.836 154 A CB 0.422 19.433 19.000 0.019 0.000 1.111 154 A HN 0.525 nan 8.150 nan 0.000 0.497 155 M N 2.031 121.633 119.600 0.003 0.000 2.188 155 M HA 0.109 4.589 4.480 0.000 0.000 0.354 155 M C 0.031 176.332 176.300 0.001 0.000 1.342 155 M CA -0.071 55.229 55.300 -0.000 0.000 1.117 155 M CB 0.176 32.778 32.600 0.003 0.000 1.670 155 M HN 0.732 nan 8.290 nan 0.000 0.466 156 D N 5.653 126.051 120.400 -0.002 0.000 2.346 156 D HA 0.200 4.840 4.640 0.000 0.000 0.260 156 D C -1.721 174.579 176.300 0.000 0.000 1.252 156 D CA -0.769 53.230 54.000 -0.001 0.000 0.895 156 D CB 0.731 41.528 40.800 -0.004 0.000 1.097 156 D HN 0.402 nan 8.370 nan 0.000 0.489 171 K N 2.739 123.135 120.400 -0.008 0.000 2.368 171 K HA 0.355 4.675 4.320 0.000 0.000 0.282 171 K C 0.023 176.623 176.600 0.000 0.000 1.035 171 K CA 0.312 56.594 56.287 -0.009 0.000 0.973 171 K CB 0.246 32.739 32.500 -0.011 0.000 0.957 171 K HN 0.392 nan 8.250 nan 0.000 0.474 172 I N -2.065 118.508 120.570 0.005 0.000 2.828 172 I HA 0.267 4.437 4.170 0.000 0.000 0.302 172 I C 1.054 177.183 176.117 0.021 0.000 1.101 172 I CA -0.861 60.450 61.300 0.019 0.000 1.031 172 I CB 2.244 40.267 38.000 0.037 0.000 1.231 172 I HN 0.582 nan 8.210 nan 0.000 0.427 173 E N 2.553 122.769 120.200 0.026 0.000 2.051 173 E HA 0.005 4.355 4.350 0.000 0.000 0.189 173 E C -0.181 176.450 176.600 0.052 0.000 0.979 173 E CA 1.000 57.417 56.400 0.029 0.000 0.803 173 E CB 0.788 30.494 29.700 0.011 0.000 0.761 173 E HN 0.526 nan 8.360 nan 0.000 0.451 174 V N -0.441 119.513 119.914 0.066 0.000 2.925 174 V HA 0.731 4.851 4.120 0.000 0.000 0.311 174 V C -0.607 175.592 176.094 0.175 0.000 1.104 174 V CA 0.090 62.453 62.300 0.105 0.000 0.954 174 V CB 1.854 33.717 31.823 0.067 0.000 1.022 174 V HN 0.283 nan 8.190 nan 0.000 0.427 175 G N 3.718 112.634 108.800 0.195 0.000 2.660 175 G HA2 0.545 4.505 3.960 0.000 0.000 0.290 175 G HA3 0.545 4.505 3.960 0.000 0.000 0.290 175 G C -2.118 172.775 174.900 -0.012 0.000 1.432 175 G CA -0.737 44.473 45.100 0.183 0.000 0.807 175 G HN 0.821 nan 8.290 nan 0.000 0.485 176 L N 1.265 122.351 121.223 -0.228 0.000 2.295 176 L HA 0.526 4.866 4.340 0.000 0.000 0.285 176 L C -0.002 176.792 176.870 -0.127 0.000 1.035 176 L CA -0.790 53.774 54.840 -0.461 0.000 0.806 176 L CB 1.553 43.144 42.059 -0.780 0.000 1.214 176 L HN 0.250 nan 8.230 nan 0.000 0.426 177 V N 5.479 125.389 119.914 -0.007 0.000 2.555 177 V HA 0.204 4.324 4.120 0.000 0.000 0.286 177 V C 0.355 176.470 176.094 0.034 0.000 1.044 177 V CA -0.234 62.118 62.300 0.086 0.000 1.026 177 V CB 1.398 33.355 31.823 0.224 0.000 0.981 177 V HN 0.610 nan 8.190 nan 0.000 0.480 178 V N 2.243 122.176 119.914 0.032 0.000 3.155 178 V HA 0.815 4.935 4.120 0.000 0.000 0.313 178 V C 1.258 177.374 176.094 0.036 0.000 1.162 178 V CA 0.012 62.326 62.300 0.024 0.000 1.048 178 V CB 1.182 33.009 31.823 0.008 0.000 1.092 178 V HN 0.720 nan 8.190 nan 0.000 0.447 179 G N 1.595 110.413 108.800 0.031 0.000 2.507 179 G HA2 -0.275 3.685 3.960 0.000 0.000 0.221 179 G HA3 -0.275 3.685 3.960 0.000 0.000 0.221 179 G C 0.752 175.670 174.900 0.030 0.000 1.119 179 G CA 1.451 46.570 45.100 0.033 0.000 0.751 179 G HN 1.107 nan 8.290 nan 0.000 0.574 180 N N -0.294 118.419 118.700 0.021 0.000 2.238 180 N HA 0.151 4.891 4.740 0.000 0.000 0.222 180 N C 0.127 175.641 175.510 0.007 0.000 1.133 180 N CA -0.285 52.774 53.050 0.014 0.000 0.854 180 N CB 0.105 38.597 38.487 0.009 0.000 1.041 180 N HN -0.005 nan 8.380 nan 0.000 0.510 181 S N 1.478 117.186 115.700 0.012 0.000 2.549 181 S HA 0.098 4.568 4.470 0.000 0.000 0.283 181 S C 0.040 174.625 174.600 -0.025 0.000 1.320 181 S CA -0.285 57.913 58.200 -0.004 0.000 1.058 181 S CB 0.568 63.777 63.200 0.014 0.000 0.882 181 S HN 0.221 nan 8.310 nan 0.000 0.498 182 Q N 2.190 121.953 119.800 -0.061 0.000 2.290 182 Q HA 0.437 4.777 4.340 0.000 0.000 0.259 182 Q C -0.743 175.149 176.000 -0.179 0.000 0.941 182 Q CA -0.414 55.335 55.803 -0.090 0.000 0.912 182 Q CB 1.446 30.137 28.738 -0.078 0.000 1.244 182 Q HN 0.392 nan 8.270 nan 0.000 0.441 183 V N 1.505 121.277 119.914 -0.236 0.000 2.417 183 V HA 0.731 4.851 4.120 0.000 0.000 0.291 183 V C -0.364 175.459 176.094 -0.451 0.000 1.024 183 V CA -0.841 61.173 62.300 -0.476 0.000 0.861 183 V CB 1.584 32.972 31.823 -0.726 0.000 0.985 183 V HN 0.814 nan 8.190 nan 0.000 0.436 184 A N 5.092 127.607 122.820 -0.508 0.000 2.331 184 A HA 0.909 5.229 4.320 0.000 0.000 0.320 184 A C -1.022 176.268 177.584 -0.491 0.000 1.138 184 A CA -0.340 51.494 52.037 -0.338 0.000 0.790 184 A CB 0.657 19.531 19.000 -0.210 0.000 1.206 184 A HN 0.590 nan 8.150 nan 0.000 0.470 185 F N 0.694 120.510 119.950 -0.223 0.000 2.509 185 F HA 0.664 5.191 4.527 0.000 0.000 0.334 185 F C 0.731 176.439 175.800 -0.154 0.000 1.060 185 F CA -0.087 57.779 58.000 -0.223 0.000 0.997 185 F CB 1.762 40.613 39.000 -0.247 0.000 1.271 185 F HN 0.704 nan 8.300 nan 0.000 0.488 186 E N -0.040 120.211 120.200 0.086 0.000 2.451 186 E HA 0.269 4.619 4.350 0.000 0.000 0.295 186 E C -1.879 174.737 176.600 0.028 0.000 0.966 186 E CA -1.286 55.131 56.400 0.028 0.000 0.808 186 E CB 1.559 31.251 29.700 -0.013 0.000 1.242 186 E HN 0.610 nan 8.360 nan 0.000 0.412 187 K N 1.488 121.903 120.400 0.024 0.000 2.219 187 K HA 0.588 4.908 4.320 0.000 0.000 0.258 187 K C 0.031 176.651 176.600 0.032 0.000 1.008 187 K CA -0.310 55.995 56.287 0.029 0.000 0.928 187 K CB 0.884 33.408 32.500 0.040 0.000 0.983 187 K HN 0.504 nan 8.250 nan 0.000 0.484 188 A N 1.911 124.757 122.820 0.043 0.000 2.332 188 A HA 0.099 4.419 4.320 0.000 0.000 0.258 188 A C -0.373 177.237 177.584 0.044 0.000 1.087 188 A CA -0.555 51.507 52.037 0.041 0.000 0.802 188 A CB -0.039 18.992 19.000 0.051 0.000 1.042 188 A HN 0.830 nan 8.150 nan 0.000 0.489 189 E N 1.421 121.642 120.200 0.035 0.000 2.452 189 E HA -0.012 4.338 4.350 0.000 0.000 0.261 189 E C -0.166 176.459 176.600 0.042 0.000 0.987 189 E CA 0.381 56.801 56.400 0.034 0.000 0.926 189 E CB 0.077 29.793 29.700 0.026 0.000 0.934 189 E HN 0.638 nan 8.360 nan 0.000 0.452 190 N N 0.468 119.194 118.700 0.043 0.000 2.878 190 N HA -0.183 4.557 4.740 0.000 0.000 0.247 190 N C -0.395 175.154 175.510 0.065 0.000 1.021 190 N CA 1.029 54.108 53.050 0.047 0.000 0.873 190 N CB -1.317 37.194 38.487 0.040 0.000 1.128 190 N HN 0.393 nan 8.380 nan 0.000 0.571 191 S N -0.069 115.678 115.700 0.078 0.000 2.531 191 S HA 0.334 4.804 4.470 0.000 0.000 0.279 191 S C 0.995 175.674 174.600 0.132 0.000 1.305 191 S CA -0.138 58.132 58.200 0.116 0.000 1.058 191 S CB 0.579 63.848 63.200 0.114 0.000 0.899 191 S HN 0.215 nan 8.310 nan 0.000 0.493 192 S N 4.755 120.559 115.700 0.174 0.000 2.685 192 S HA 0.232 4.702 4.470 0.000 0.000 0.240 192 S C 0.087 174.864 174.600 0.295 0.000 0.967 192 S CA -0.346 57.956 58.200 0.170 0.000 1.009 192 S CB -0.505 62.756 63.200 0.101 0.000 0.776 192 S HN 0.674 nan 8.310 nan 0.000 0.467 193 L N 2.792 124.195 121.223 0.298 0.000 2.257 193 L HA 0.416 4.756 4.340 0.000 0.000 0.290 193 L C -0.351 176.639 176.870 0.199 0.000 1.044 193 L CA -0.566 54.460 54.840 0.310 0.000 0.810 193 L CB 0.884 43.015 42.059 0.121 0.000 1.193 193 L HN 0.057 nan 8.230 nan 0.000 0.425 194 N N 4.901 123.749 118.700 0.247 0.000 2.469 194 N HA 0.325 5.065 4.740 0.000 0.000 0.239 194 N C -1.261 174.345 175.510 0.160 0.000 1.053 194 N CA -0.386 52.767 53.050 0.172 0.000 0.937 194 N CB 0.559 39.142 38.487 0.159 0.000 1.163 194 N HN 0.362 nan 8.380 nan 0.000 0.509 195 L N 4.545 125.820 121.223 0.086 0.000 2.289 195 L HA 0.553 4.893 4.340 0.000 0.000 0.285 195 L C 0.428 177.319 176.870 0.035 0.000 1.049 195 L CA -0.575 54.291 54.840 0.043 0.000 0.804 195 L CB 0.845 42.895 42.059 -0.016 0.000 1.195 195 L HN 0.494 nan 8.230 nan 0.000 0.428 196 I N -0.812 119.774 120.570 0.028 0.000 3.206 196 I HA 1.070 5.240 4.170 0.000 0.000 0.313 196 I C 0.423 176.544 176.117 0.006 0.000 1.103 196 I CA -0.811 60.500 61.300 0.019 0.000 0.985 196 I CB 2.046 40.059 38.000 0.022 0.000 1.240 196 I HN 0.697 nan 8.210 nan 0.000 0.464 197 G N 2.211 111.015 108.800 0.008 0.000 2.592 197 G HA2 -0.134 3.826 3.960 0.000 0.000 0.684 197 G HA3 -0.134 3.826 3.960 0.000 0.000 0.684 197 G C -0.336 174.567 174.900 0.006 0.000 1.291 197 G CA -0.199 44.904 45.100 0.006 0.000 0.891 197 G HN 0.833 nan 8.290 nan 0.000 0.544 198 K N 0.019 120.423 120.400 0.007 0.000 2.367 198 K HA 0.431 4.751 4.320 0.000 0.000 0.194 198 K C 1.681 178.284 176.600 0.005 0.000 1.027 198 K CA 0.666 56.956 56.287 0.004 0.000 1.075 198 K CB 0.690 33.191 32.500 0.002 0.000 0.845 198 K HN 0.795 nan 8.250 nan 0.000 0.529 199 A N 2.019 124.850 122.820 0.017 0.000 2.840 199 A HA 0.101 4.421 4.320 0.000 0.000 0.269 199 A C -0.089 177.535 177.584 0.066 0.000 1.439 199 A CA 0.060 52.119 52.037 0.037 0.000 1.083 199 A CB -0.358 18.689 19.000 0.078 0.000 1.019 199 A HN 0.036 nan 8.150 nan 0.000 0.607 200 K N -0.014 120.401 120.400 0.025 0.000 2.316 200 K HA 0.493 4.813 4.320 0.000 0.000 0.251 200 K C 0.186 176.779 176.600 -0.012 0.000 0.934 200 K CA -0.443 55.858 56.287 0.024 0.000 0.802 200 K CB 1.178 33.688 32.500 0.017 0.000 1.171 200 K HN 0.237 nan 8.250 nan 0.000 0.426 201 T N 0.000 114.539 114.554 -0.025 0.000 3.816 201 T HA 0.000 4.350 4.350 0.000 0.000 0.228 201 T CA 0.000 62.074 62.100 -0.044 0.000 1.349 201 T CB 0.000 68.838 68.868 -0.050 0.000 0.612 201 T HN 0.000 nan 8.240 nan 0.000 0.658