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 1ho4_1_B DATA FIRST_RESID 2 DATA SEQUENCE AELLLGVNID HIATLRNARG TAYPDPVQAA FIAEQAGADG ITVHLREDRR DATA SEQUENCE HITDRDVRIL RQTLDTRMNL EMAVTEEMLA IAVETKPHFC CLVPEKRQEV DATA SEQUENCE TTEGGLDVAG QRDKMRDACK RLADAGIQVS LFIDADEEQI KAAAEVGAPF DATA SEQUENCE IEIHTGCYAD AKTDAEQAQE LARIAKAATF AASLGLKVNA GHGLTYHNVK DATA SEQUENCE AIAAIPEMHE LNIGHAIIGR AVMTGLKDAV AEMKRLMLEA RG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.578 177.584 -0.010 0.000 1.274 2 A CA 0.000 52.043 52.037 0.010 0.000 0.836 2 A CB 0.000 19.020 19.000 0.033 0.000 0.831 3 E N 2.132 122.315 120.200 -0.028 0.000 2.222 3 E HA 0.686 5.035 4.350 -0.002 0.000 0.272 3 E C -0.274 176.278 176.600 -0.081 0.000 0.982 3 E CA -0.895 55.479 56.400 -0.042 0.000 0.842 3 E CB 1.429 31.109 29.700 -0.034 0.000 1.144 3 E HN 0.641 nan 8.360 nan 0.000 0.397 4 L N 3.037 124.216 121.223 -0.073 0.000 2.559 4 L HA 0.092 4.431 4.340 -0.002 0.000 0.274 4 L C -0.804 175.997 176.870 -0.115 0.000 1.205 4 L CA 0.209 54.992 54.840 -0.095 0.000 0.907 4 L CB 0.049 42.072 42.059 -0.061 0.000 1.153 4 L HN 0.618 nan 8.230 nan 0.000 0.490 5 L N 5.581 126.703 121.223 -0.169 0.000 2.375 5 L HA 0.460 4.799 4.340 -0.002 0.000 0.268 5 L C -0.196 176.607 176.870 -0.112 0.000 1.058 5 L CA -0.568 54.183 54.840 -0.149 0.000 0.803 5 L CB 1.689 43.621 42.059 -0.212 0.000 1.212 5 L HN 0.527 nan 8.230 nan 0.000 0.451 6 L N 0.985 122.154 121.223 -0.089 0.000 2.333 6 L HA 0.654 4.994 4.340 -0.002 0.000 0.280 6 L C -0.266 176.558 176.870 -0.077 0.000 1.004 6 L CA -0.301 54.493 54.840 -0.077 0.000 0.820 6 L CB 1.685 43.707 42.059 -0.062 0.000 1.247 6 L HN 0.704 nan 8.230 nan 0.000 0.416 7 G N 4.327 113.078 108.800 -0.081 0.000 2.437 7 G HA2 0.517 4.476 3.960 -0.002 0.000 0.315 7 G HA3 0.517 4.476 3.960 -0.002 0.000 0.315 7 G C -1.008 173.850 174.900 -0.070 0.000 1.210 7 G CA -0.275 44.776 45.100 -0.081 0.000 0.943 7 G HN 0.363 nan 8.290 nan 0.000 0.471 8 V N 3.571 123.449 119.914 -0.060 0.000 2.407 8 V HA 0.257 4.376 4.120 -0.002 0.000 0.278 8 V C 0.062 176.118 176.094 -0.063 0.000 1.037 8 V CA -1.196 61.071 62.300 -0.056 0.000 0.900 8 V CB 1.413 33.212 31.823 -0.040 0.000 0.983 8 V HN 0.743 nan 8.190 nan 0.000 0.459 9 N N 5.102 123.759 118.700 -0.072 0.000 2.419 9 N HA 0.259 4.998 4.740 -0.002 0.000 0.264 9 N C 0.490 175.935 175.510 -0.109 0.000 1.031 9 N CA -0.438 52.554 53.050 -0.096 0.000 0.951 9 N CB 1.430 39.849 38.487 -0.113 0.000 1.101 9 N HN 0.771 nan 8.380 nan 0.000 0.488 10 I N -0.182 120.322 120.570 -0.110 0.000 3.928 10 I HA 0.201 4.370 4.170 -0.002 0.000 0.335 10 I C 0.277 176.297 176.117 -0.161 0.000 1.325 10 I CA -0.282 60.959 61.300 -0.098 0.000 1.107 10 I CB 0.144 38.109 38.000 -0.057 0.000 1.014 10 I HN 0.136 nan 8.210 nan 0.000 0.400 11 D N 2.084 122.299 120.400 -0.309 0.000 2.157 11 D HA -0.245 4.394 4.640 -0.002 0.000 0.191 11 D C 1.761 177.818 176.300 -0.405 0.000 1.004 11 D CA 1.815 55.461 54.000 -0.590 0.000 0.854 11 D CB -0.381 39.776 40.800 -1.071 0.000 0.936 11 D HN 0.522 nan 8.370 nan 0.000 0.446 12 H N -0.288 118.689 119.070 -0.156 0.000 2.559 12 H HA 0.043 4.598 4.556 -0.002 0.000 0.273 12 H C 2.074 177.400 175.328 -0.002 0.000 1.000 12 H CA 0.008 56.037 56.048 -0.032 0.000 1.195 12 H CB 0.087 29.896 29.762 0.079 0.000 1.368 12 H HN 0.197 nan 8.280 nan 0.000 0.592 13 I N 0.343 120.959 120.570 0.076 0.000 2.202 13 I HA -0.157 4.012 4.170 -0.002 0.000 0.242 13 I C 2.520 178.676 176.117 0.065 0.000 1.091 13 I CA 1.050 62.388 61.300 0.063 0.000 1.368 13 I CB -1.066 36.955 38.000 0.036 0.000 1.058 13 I HN 0.140 nan 8.210 nan 0.000 0.410 14 A N 0.431 123.281 122.820 0.049 0.000 1.933 14 A HA -0.194 4.125 4.320 -0.002 0.000 0.218 14 A C 2.377 180.031 177.584 0.116 0.000 1.175 14 A CA 2.295 54.376 52.037 0.073 0.000 0.628 14 A CB -1.050 18.001 19.000 0.086 0.000 0.814 14 A HN 0.416 nan 8.150 nan 0.000 0.444 15 T N 0.120 114.777 114.554 0.171 0.000 2.665 15 T HA -0.189 4.160 4.350 -0.002 0.000 0.268 15 T C 1.815 176.570 174.700 0.092 0.000 1.035 15 T CA 1.683 63.893 62.100 0.184 0.000 1.151 15 T CB -0.381 68.625 68.868 0.230 0.000 0.862 15 T HN 0.322 nan 8.240 nan 0.000 0.438 16 L N 1.092 122.362 121.223 0.078 0.000 2.056 16 L HA 0.044 4.383 4.340 -0.002 0.000 0.207 16 L C 2.568 179.448 176.870 0.017 0.000 1.078 16 L CA 1.696 56.565 54.840 0.048 0.000 0.749 16 L CB -0.500 41.595 42.059 0.059 0.000 0.901 16 L HN 0.078 nan 8.230 nan 0.000 0.433 17 R N -0.645 119.862 120.500 0.012 0.000 2.081 17 R HA -0.161 4.178 4.340 -0.002 0.000 0.235 17 R C 1.690 177.953 176.300 -0.061 0.000 1.131 17 R CA 1.728 57.797 56.100 -0.050 0.000 0.960 17 R CB -0.246 30.035 30.300 -0.031 0.000 0.856 17 R HN 0.415 nan 8.270 nan 0.000 0.436 18 N N 0.561 119.255 118.700 -0.011 0.000 2.512 18 N HA -0.047 4.692 4.740 -0.002 0.000 0.183 18 N C 1.138 176.638 175.510 -0.017 0.000 1.073 18 N CA 0.941 53.984 53.050 -0.012 0.000 0.911 18 N CB -0.016 38.481 38.487 0.018 0.000 0.964 18 N HN 0.298 nan 8.380 nan 0.000 0.447 19 A N -0.440 122.372 122.820 -0.014 0.000 2.172 19 A HA 0.024 4.343 4.320 -0.002 0.000 0.216 19 A C 1.325 178.893 177.584 -0.026 0.000 1.154 19 A CA 0.972 53.002 52.037 -0.012 0.000 0.701 19 A CB 0.062 19.061 19.000 -0.002 0.000 0.789 19 A HN 0.071 nan 8.150 nan 0.000 0.465 20 R N -3.417 117.052 120.500 -0.053 0.000 2.922 20 R HA 0.573 4.912 4.340 -0.002 0.000 0.256 20 R C 1.042 177.292 176.300 -0.083 0.000 1.138 20 R CA 0.025 56.085 56.100 -0.067 0.000 0.995 20 R CB 0.560 30.803 30.300 -0.094 0.000 1.226 20 R HN -0.018 nan 8.270 nan 0.000 0.481 21 G N -0.720 108.033 108.800 -0.078 0.000 2.939 21 G HA2 0.010 3.969 3.960 -0.002 0.000 0.210 21 G HA3 0.010 3.969 3.960 -0.002 0.000 0.210 21 G C -0.037 174.802 174.900 -0.102 0.000 1.160 21 G CA 0.655 45.712 45.100 -0.070 0.000 0.770 21 G HN 0.641 nan 8.290 nan 0.000 0.543 22 T N -2.055 112.387 114.554 -0.187 0.000 2.698 22 T HA 0.502 4.851 4.350 -0.002 0.000 0.295 22 T C 1.460 175.981 174.700 -0.298 0.000 1.007 22 T CA 0.140 62.078 62.100 -0.271 0.000 0.980 22 T CB 1.696 70.242 68.868 -0.536 0.000 1.036 22 T HN 0.132 nan 8.240 nan 0.000 0.526 23 A N -0.210 122.470 122.820 -0.232 0.000 2.308 23 A HA 0.349 4.668 4.320 -0.002 0.000 0.217 23 A C 0.281 177.830 177.584 -0.059 0.000 1.216 23 A CA -0.358 51.621 52.037 -0.096 0.000 0.864 23 A CB -0.677 18.339 19.000 0.026 0.000 0.902 23 A HN 0.826 nan 8.150 nan 0.000 0.499 24 Y N -1.225 119.090 120.300 0.025 0.000 2.446 24 Y HA 0.743 5.292 4.550 -0.002 0.000 0.338 24 Y C -2.864 173.053 175.900 0.028 0.000 1.055 24 Y CA -4.275 53.841 58.100 0.027 0.000 1.101 24 Y CB 0.434 38.908 38.460 0.023 0.000 1.221 24 Y HN -0.092 nan 8.280 nan 0.000 0.460 25 P HA 0.052 nan 4.420 nan 0.000 0.274 25 P C -1.000 176.367 177.300 0.111 0.000 1.231 25 P CA -0.076 63.130 63.100 0.176 0.000 0.790 25 P CB 1.370 33.147 31.700 0.128 0.000 0.951 26 D N 2.499 122.967 120.400 0.113 0.000 2.274 26 D HA 0.200 4.839 4.640 -0.002 0.000 0.239 26 D C -1.638 174.703 176.300 0.070 0.000 1.104 26 D CA -2.337 51.714 54.000 0.085 0.000 0.840 26 D CB 1.207 42.064 40.800 0.095 0.000 1.100 26 D HN 0.046 nan 8.370 nan 0.000 0.477 27 P HA -0.157 nan 4.420 nan 0.000 0.218 27 P C 1.494 178.807 177.300 0.023 0.000 1.146 27 P CA 0.599 63.715 63.100 0.026 0.000 0.813 27 P CB 0.447 32.154 31.700 0.011 0.000 0.778 28 V N -0.439 119.500 119.914 0.042 0.000 2.490 28 V HA -0.252 3.867 4.120 -0.002 0.000 0.250 28 V C 2.611 178.784 176.094 0.133 0.000 1.061 28 V CA 1.809 64.137 62.300 0.047 0.000 1.064 28 V CB -1.083 30.793 31.823 0.088 0.000 0.670 28 V HN 0.223 nan 8.190 nan 0.000 0.461 29 Q N -0.039 119.856 119.800 0.159 0.000 2.062 29 Q HA -0.127 4.212 4.340 -0.002 0.000 0.196 29 Q C 2.319 178.417 176.000 0.163 0.000 0.967 29 Q CA 1.538 57.466 55.803 0.209 0.000 0.832 29 Q CB -0.244 28.576 28.738 0.136 0.000 0.899 29 Q HN 0.592 nan 8.270 nan 0.000 0.442 30 A N 0.882 123.758 122.820 0.093 0.000 1.978 30 A HA -0.177 4.142 4.320 -0.002 0.000 0.220 30 A C 2.216 179.824 177.584 0.040 0.000 1.170 30 A CA 1.767 53.841 52.037 0.062 0.000 0.636 30 A CB -0.833 18.190 19.000 0.039 0.000 0.810 30 A HN 0.556 nan 8.150 nan 0.000 0.448 31 A N -1.168 121.650 122.820 -0.004 0.000 1.873 31 A HA 0.035 4.354 4.320 -0.002 0.000 0.215 31 A C 1.995 179.534 177.584 -0.075 0.000 1.186 31 A CA 1.324 53.310 52.037 -0.085 0.000 0.616 31 A CB -0.747 18.138 19.000 -0.192 0.000 0.823 31 A HN 0.481 nan 8.150 nan 0.000 0.442 32 F N 0.254 120.209 119.950 0.008 0.000 2.069 32 F HA -0.214 4.312 4.527 -0.002 0.000 0.298 32 F C 2.250 178.054 175.800 0.006 0.000 1.113 32 F CA 1.658 59.663 58.000 0.007 0.000 1.214 32 F CB -0.330 38.675 39.000 0.009 0.000 0.978 32 F HN 0.138 nan 8.300 nan 0.000 0.474 33 I N -0.112 120.583 120.570 0.208 0.000 2.118 33 I HA -0.386 3.783 4.170 -0.002 0.000 0.241 33 I C 2.682 178.844 176.117 0.075 0.000 1.070 33 I CA 1.416 62.786 61.300 0.116 0.000 1.327 33 I CB -0.921 37.131 38.000 0.086 0.000 1.034 33 I HN 0.136 nan 8.210 nan 0.000 0.405 34 A N 0.352 123.203 122.820 0.052 0.000 1.902 34 A HA -0.223 4.096 4.320 -0.002 0.000 0.217 34 A C 2.197 179.792 177.584 0.019 0.000 1.181 34 A CA 1.693 53.745 52.037 0.025 0.000 0.623 34 A CB -0.648 18.354 19.000 0.004 0.000 0.818 34 A HN 0.477 nan 8.150 nan 0.000 0.443 35 E N -0.559 119.652 120.200 0.018 0.000 2.204 35 E HA -0.206 4.144 4.350 -0.002 0.000 0.195 35 E C 1.645 178.267 176.600 0.036 0.000 0.990 35 E CA 1.200 57.608 56.400 0.014 0.000 0.821 35 E CB -0.115 29.585 29.700 0.001 0.000 0.750 35 E HN 0.737 nan 8.360 nan 0.000 0.477 36 Q N -1.026 118.809 119.800 0.059 0.000 2.280 36 Q HA 0.198 4.537 4.340 -0.002 0.000 0.201 36 Q C 0.632 176.654 176.000 0.037 0.000 0.890 36 Q CA 0.026 55.861 55.803 0.054 0.000 0.947 36 Q CB 1.051 29.833 28.738 0.073 0.000 1.081 36 Q HN 0.097 nan 8.270 nan 0.000 0.502 37 A N -0.942 121.896 122.820 0.030 0.000 2.609 37 A HA 0.576 4.895 4.320 -0.002 0.000 0.286 37 A C 0.980 178.574 177.584 0.017 0.000 1.138 37 A CA 0.328 52.380 52.037 0.024 0.000 0.960 37 A CB 0.498 19.516 19.000 0.029 0.000 1.208 37 A HN 0.293 nan 8.150 nan 0.000 0.541 38 G N -1.429 107.377 108.800 0.009 0.000 2.421 38 G HA2 0.246 4.206 3.960 -0.002 0.000 0.188 38 G HA3 0.246 4.206 3.960 -0.002 0.000 0.188 38 G C 0.488 175.381 174.900 -0.013 0.000 1.001 38 G CA -0.035 45.064 45.100 -0.001 0.000 0.693 38 G HN 1.533 nan 8.290 nan 0.000 0.479 39 A N 0.653 123.466 122.820 -0.012 0.000 2.440 39 A HA 0.575 4.894 4.320 -0.002 0.000 0.251 39 A C 0.813 178.380 177.584 -0.028 0.000 1.089 39 A CA 0.705 52.727 52.037 -0.025 0.000 0.779 39 A CB 0.318 19.303 19.000 -0.025 0.000 1.022 39 A HN 0.181 nan 8.150 nan 0.000 0.492 40 D N 1.204 121.580 120.400 -0.040 0.000 2.389 40 D HA 0.244 4.883 4.640 -0.002 0.000 0.206 40 D C 0.696 176.974 176.300 -0.037 0.000 1.055 40 D CA 1.240 55.217 54.000 -0.039 0.000 0.856 40 D CB 0.807 41.575 40.800 -0.053 0.000 0.957 40 D HN 0.729 nan 8.370 nan 0.000 0.509 41 G N 0.350 109.125 108.800 -0.042 0.000 2.632 41 G HA2 0.454 4.413 3.960 -0.002 0.000 0.292 41 G HA3 0.454 4.413 3.960 -0.002 0.000 0.292 41 G C -1.553 173.322 174.900 -0.042 0.000 1.465 41 G CA -0.526 44.554 45.100 -0.032 0.000 0.824 41 G HN -0.113 nan 8.290 nan 0.000 0.509 42 I N 0.979 121.527 120.570 -0.037 0.000 2.474 42 I HA 0.517 4.686 4.170 -0.002 0.000 0.294 42 I C -0.034 176.060 176.117 -0.038 0.000 1.005 42 I CA -0.476 60.795 61.300 -0.047 0.000 1.113 42 I CB 1.779 39.741 38.000 -0.063 0.000 1.289 42 I HN 0.347 nan 8.210 nan 0.000 0.436 43 T N 5.643 120.167 114.554 -0.050 0.000 2.856 43 T HA 0.667 5.016 4.350 -0.002 0.000 0.283 43 T C -0.341 174.331 174.700 -0.046 0.000 1.008 43 T CA -0.547 61.525 62.100 -0.047 0.000 0.997 43 T CB 2.139 70.966 68.868 -0.069 0.000 0.992 43 T HN 0.470 nan 8.240 nan 0.000 0.454 44 V N 0.729 120.632 119.914 -0.019 0.000 2.760 44 V HA 0.568 4.687 4.120 -0.002 0.000 0.309 44 V C -0.965 175.177 176.094 0.080 0.000 1.077 44 V CA -0.974 61.327 62.300 0.002 0.000 0.910 44 V CB 1.817 33.645 31.823 0.008 0.000 1.008 44 V HN 1.060 nan 8.190 nan 0.000 0.424 45 H N 4.917 123.979 119.070 -0.014 0.000 2.581 45 H HA 0.532 5.087 4.556 -0.002 0.000 0.308 45 H C -1.032 174.366 175.328 0.117 0.000 1.040 45 H CA -0.956 55.116 56.048 0.040 0.000 1.231 45 H CB 1.653 31.442 29.762 0.044 0.000 1.396 45 H HN 0.841 nan 8.280 nan 0.000 0.467 46 L N 7.411 128.822 121.223 0.312 0.000 2.312 46 L HA 0.292 4.631 4.340 -0.002 0.000 0.287 46 L C -0.089 176.823 176.870 0.070 0.000 1.091 46 L CA -0.343 54.577 54.840 0.134 0.000 0.846 46 L CB -0.140 41.978 42.059 0.098 0.000 1.219 46 L HN 0.735 nan 8.230 nan 0.000 0.439 47 R N 2.542 122.940 120.500 -0.170 0.000 2.531 47 R HA 0.038 4.377 4.340 -0.002 0.000 0.273 47 R C 0.909 177.147 176.300 -0.104 0.000 1.070 47 R CA -0.395 55.564 56.100 -0.235 0.000 1.112 47 R CB 1.039 31.075 30.300 -0.439 0.000 1.049 47 R HN 0.586 nan 8.270 nan 0.000 0.508 48 E N 1.429 121.593 120.200 -0.059 0.000 2.118 48 E HA -0.228 4.121 4.350 -0.002 0.000 0.195 48 E C 0.590 177.156 176.600 -0.057 0.000 0.992 48 E CA 1.764 58.143 56.400 -0.036 0.000 0.804 48 E CB 0.114 29.803 29.700 -0.019 0.000 0.741 48 E HN 0.639 nan 8.360 nan 0.000 0.458 49 D N -0.073 120.274 120.400 -0.089 0.000 2.319 49 D HA -0.097 4.543 4.640 -0.002 0.000 0.230 49 D C -0.060 176.174 176.300 -0.110 0.000 1.094 49 D CA -0.059 53.887 54.000 -0.090 0.000 0.856 49 D CB -0.134 40.610 40.800 -0.094 0.000 0.915 49 D HN -0.007 nan 8.370 nan 0.000 0.517 50 R N 0.518 120.946 120.500 -0.120 0.000 3.358 50 R HA -0.266 4.073 4.340 -0.002 0.000 0.248 50 R C 1.296 177.510 176.300 -0.144 0.000 0.981 50 R CA 0.725 56.759 56.100 -0.111 0.000 0.662 50 R CB -2.517 27.751 30.300 -0.054 0.000 1.037 50 R HN 0.496 nan 8.270 nan 0.000 0.460 51 R N 0.565 120.910 120.500 -0.259 0.000 2.112 51 R HA -0.249 4.090 4.340 -0.002 0.000 0.242 51 R C 1.645 177.843 176.300 -0.169 0.000 1.137 51 R CA 2.638 58.579 56.100 -0.265 0.000 0.944 51 R CB -0.001 30.046 30.300 -0.422 0.000 0.857 51 R HN 0.722 nan 8.270 nan 0.000 0.435 52 H N -1.601 117.451 119.070 -0.029 0.000 2.451 52 H HA 0.302 4.857 4.556 -0.002 0.000 0.240 52 H C 0.504 175.824 175.328 -0.014 0.000 1.071 52 H CA -0.610 55.435 56.048 -0.004 0.000 1.477 52 H CB -0.464 29.317 29.762 0.031 0.000 1.376 52 H HN -0.080 nan 8.280 nan 0.000 0.549 53 I N 3.734 124.555 120.570 0.418 0.000 2.710 53 I HA 0.123 4.292 4.170 -0.002 0.000 0.286 53 I C 0.752 176.921 176.117 0.088 0.000 1.181 53 I CA 0.565 61.976 61.300 0.186 0.000 1.430 53 I CB 0.374 38.481 38.000 0.177 0.000 1.367 53 I HN 0.723 nan 8.210 nan 0.000 0.577 54 T N 0.875 115.459 114.554 0.050 0.000 2.910 54 T HA 0.383 4.732 4.350 -0.002 0.000 0.287 54 T C 0.626 175.339 174.700 0.022 0.000 1.050 54 T CA -0.700 61.415 62.100 0.025 0.000 1.011 54 T CB 1.528 70.405 68.868 0.016 0.000 1.195 54 T HN 0.418 nan 8.240 nan 0.000 0.540 55 D N -0.355 120.053 120.400 0.014 0.000 2.149 55 D HA -0.066 4.573 4.640 -0.002 0.000 0.198 55 D C 2.090 178.398 176.300 0.013 0.000 0.990 55 D CA 0.863 54.871 54.000 0.013 0.000 0.839 55 D CB -0.091 40.714 40.800 0.009 0.000 0.948 55 D HN 0.481 nan 8.370 nan 0.000 0.460 56 R N 0.815 121.323 120.500 0.013 0.000 2.080 56 R HA -0.169 4.170 4.340 -0.002 0.000 0.236 56 R C 1.173 177.483 176.300 0.016 0.000 1.137 56 R CA 1.606 57.714 56.100 0.014 0.000 0.943 56 R CB -0.225 30.084 30.300 0.014 0.000 0.846 56 R HN 0.138 nan 8.270 nan 0.000 0.431 57 D N 0.002 120.412 120.400 0.018 0.000 2.116 57 D HA -0.146 4.493 4.640 -0.002 0.000 0.193 57 D C 1.969 178.274 176.300 0.009 0.000 0.998 57 D CA 1.284 55.293 54.000 0.016 0.000 0.836 57 D CB -0.244 40.569 40.800 0.023 0.000 0.951 57 D HN 0.110 nan 8.370 nan 0.000 0.449 58 V N 0.807 120.729 119.914 0.013 0.000 2.427 58 V HA -0.204 3.915 4.120 -0.002 0.000 0.248 58 V C 2.552 178.648 176.094 0.004 0.000 1.051 58 V CA 1.632 63.938 62.300 0.009 0.000 1.048 58 V CB -0.410 31.423 31.823 0.017 0.000 0.666 58 V HN 0.137 nan 8.190 nan 0.000 0.456 59 R N 0.171 120.675 120.500 0.007 0.000 2.066 59 R HA -0.111 4.228 4.340 -0.002 0.000 0.232 59 R C 2.219 178.522 176.300 0.005 0.000 1.131 59 R CA 1.871 57.975 56.100 0.006 0.000 0.955 59 R CB -0.283 30.023 30.300 0.009 0.000 0.851 59 R HN 0.455 nan 8.270 nan 0.000 0.432 60 I N 0.520 121.095 120.570 0.008 0.000 2.193 60 I HA -0.232 3.937 4.170 -0.002 0.000 0.240 60 I C 2.090 178.202 176.117 -0.009 0.000 1.084 60 I CA 0.449 61.756 61.300 0.011 0.000 1.365 60 I CB -0.295 37.718 38.000 0.023 0.000 1.064 60 I HN 0.194 nan 8.210 nan 0.000 0.410 61 L N 1.022 122.231 121.223 -0.023 0.000 2.021 61 L HA -0.260 4.079 4.340 -0.002 0.000 0.215 61 L C 2.629 179.465 176.870 -0.058 0.000 1.074 61 L CA 1.835 56.639 54.840 -0.060 0.000 0.760 61 L CB -1.118 40.912 42.059 -0.049 0.000 0.889 61 L HN 0.182 nan 8.230 nan 0.000 0.433 62 R N -0.393 120.089 120.500 -0.029 0.000 2.170 62 R HA -0.181 4.158 4.340 -0.002 0.000 0.242 62 R C 2.133 178.421 176.300 -0.020 0.000 1.145 62 R CA 1.587 57.675 56.100 -0.021 0.000 0.984 62 R CB -0.195 30.100 30.300 -0.009 0.000 0.869 62 R HN 0.569 nan 8.270 nan 0.000 0.455 63 Q N -1.803 117.989 119.800 -0.014 0.000 2.402 63 Q HA 0.040 4.379 4.340 -0.002 0.000 0.206 63 Q C 1.278 177.280 176.000 0.003 0.000 0.919 63 Q CA 1.358 57.162 55.803 0.001 0.000 0.923 63 Q CB 0.747 29.495 28.738 0.016 0.000 1.048 63 Q HN 0.542 nan 8.270 nan 0.000 0.515 64 T N -2.369 112.162 114.554 -0.038 0.000 3.015 64 T HA 0.231 4.580 4.350 -0.002 0.000 0.250 64 T C 0.764 175.307 174.700 -0.262 0.000 1.057 64 T CA -0.308 61.742 62.100 -0.084 0.000 1.066 64 T CB 0.029 68.829 68.868 -0.113 0.000 0.959 64 T HN -0.024 nan 8.240 nan 0.000 0.488 65 L N 2.447 123.539 121.223 -0.219 0.000 2.490 65 L HA 0.206 4.545 4.340 -0.002 0.000 0.274 65 L C 1.416 178.216 176.870 -0.116 0.000 1.201 65 L CA 0.191 54.901 54.840 -0.218 0.000 0.869 65 L CB 0.432 42.413 42.059 -0.130 0.000 1.123 65 L HN 0.203 nan 8.230 nan 0.000 0.484 66 D N -0.283 120.058 120.400 -0.097 0.000 2.355 66 D HA -0.072 4.568 4.640 -0.002 0.000 0.206 66 D C 1.434 177.726 176.300 -0.013 0.000 1.010 66 D CA 0.950 54.943 54.000 -0.010 0.000 0.875 66 D CB 0.537 41.365 40.800 0.046 0.000 0.966 66 D HN 0.746 nan 8.370 nan 0.000 0.512 67 T N -2.185 112.347 114.554 -0.035 0.000 3.178 67 T HA 0.426 4.775 4.350 -0.002 0.000 0.184 67 T C 0.027 174.705 174.700 -0.035 0.000 0.752 67 T CA -0.296 61.786 62.100 -0.031 0.000 2.066 67 T CB 0.236 69.084 68.868 -0.034 0.000 2.261 67 T HN 0.092 nan 8.240 nan 0.000 0.422 68 R N -0.549 119.931 120.500 -0.035 0.000 2.690 68 R HA 0.621 4.960 4.340 -0.002 0.000 0.269 68 R C -1.186 175.129 176.300 0.025 0.000 1.037 68 R CA -0.752 55.341 56.100 -0.010 0.000 0.877 68 R CB 0.792 31.049 30.300 -0.072 0.000 1.255 68 R HN 0.632 nan 8.270 nan 0.000 0.467 69 M N 1.783 121.413 119.600 0.050 0.000 2.277 69 M HA 0.427 4.906 4.480 -0.002 0.000 0.350 69 M C -0.853 175.519 176.300 0.120 0.000 1.180 69 M CA -0.342 54.990 55.300 0.053 0.000 1.103 69 M CB 1.164 33.781 32.600 0.027 0.000 1.577 69 M HN 0.750 nan 8.290 nan 0.000 0.459 70 N N 5.446 124.197 118.700 0.084 0.000 2.564 70 N HA 0.287 5.026 4.740 -0.002 0.000 0.248 70 N C -1.904 173.625 175.510 0.033 0.000 0.986 70 N CA -0.390 52.716 53.050 0.093 0.000 0.921 70 N CB 0.886 39.379 38.487 0.011 0.000 1.136 70 N HN 0.835 nan 8.380 nan 0.000 0.509 71 L N 2.677 123.925 121.223 0.042 0.000 2.295 71 L HA 0.344 4.683 4.340 -0.002 0.000 0.288 71 L C -0.175 176.688 176.870 -0.011 0.000 1.079 71 L CA -0.368 54.485 54.840 0.022 0.000 0.830 71 L CB 0.255 42.332 42.059 0.030 0.000 1.200 71 L HN 0.524 nan 8.230 nan 0.000 0.438 72 E N 6.867 127.036 120.200 -0.051 0.000 2.259 72 E HA 0.454 4.803 4.350 -0.002 0.000 0.281 72 E C -0.424 176.089 176.600 -0.144 0.000 1.027 72 E CA -0.182 56.105 56.400 -0.188 0.000 0.838 72 E CB 1.387 30.858 29.700 -0.381 0.000 1.066 72 E HN 0.571 nan 8.360 nan 0.000 0.401 73 M N -0.234 119.282 119.600 -0.141 0.000 2.773 73 M HA 0.704 5.183 4.480 -0.002 0.000 0.270 73 M C -1.438 174.854 176.300 -0.013 0.000 1.238 73 M CA -1.118 54.180 55.300 -0.003 0.000 0.832 73 M CB 1.470 34.093 32.600 0.038 0.000 1.672 73 M HN 0.373 nan 8.290 nan 0.000 0.480 74 A N 0.937 123.788 122.820 0.052 0.000 2.271 74 A HA 0.675 4.994 4.320 -0.002 0.000 0.288 74 A C -0.157 177.445 177.584 0.030 0.000 1.094 74 A CA -0.733 51.329 52.037 0.042 0.000 0.828 74 A CB 0.707 19.743 19.000 0.061 0.000 1.091 74 A HN 0.728 nan 8.150 nan 0.000 0.493 75 V N 2.459 122.389 119.914 0.027 0.000 2.223 75 V HA 0.374 4.493 4.120 -0.002 0.000 0.249 75 V C 0.503 176.609 176.094 0.021 0.000 1.233 75 V CA 0.485 62.799 62.300 0.023 0.000 1.131 75 V CB -1.030 30.807 31.823 0.023 0.000 1.298 75 V HN 1.033 nan 8.190 nan 0.000 0.498 76 T N -0.762 113.804 114.554 0.020 0.000 2.883 76 T HA 0.490 4.839 4.350 -0.002 0.000 0.296 76 T C 0.614 175.322 174.700 0.014 0.000 1.117 76 T CA -0.549 61.561 62.100 0.016 0.000 1.006 76 T CB 2.411 71.289 68.868 0.017 0.000 1.191 76 T HN 0.255 nan 8.240 nan 0.000 0.508 77 E N 0.487 120.693 120.200 0.011 0.000 2.106 77 E HA -0.141 4.208 4.350 -0.002 0.000 0.192 77 E C 1.804 178.409 176.600 0.009 0.000 0.984 77 E CA 1.854 58.259 56.400 0.009 0.000 0.806 77 E CB -0.204 29.500 29.700 0.007 0.000 0.750 77 E HN 0.797 nan 8.360 nan 0.000 0.458 78 E N -0.585 119.620 120.200 0.009 0.000 2.023 78 E HA -0.236 4.113 4.350 -0.002 0.000 0.196 78 E C 1.868 178.475 176.600 0.012 0.000 1.003 78 E CA 1.718 58.124 56.400 0.009 0.000 0.809 78 E CB -0.104 29.601 29.700 0.009 0.000 0.755 78 E HN 0.241 nan 8.360 nan 0.000 0.449 79 M N 0.492 120.102 119.600 0.017 0.000 2.080 79 M HA -0.166 4.313 4.480 -0.002 0.000 0.260 79 M C 2.555 178.865 176.300 0.017 0.000 1.068 79 M CA 1.273 56.586 55.300 0.021 0.000 1.109 79 M CB -1.115 31.503 32.600 0.030 0.000 1.342 79 M HN 0.242 nan 8.290 nan 0.000 0.405 80 L N -0.326 120.906 121.223 0.014 0.000 2.042 80 L HA -0.210 4.129 4.340 -0.002 0.000 0.210 80 L C 2.691 179.565 176.870 0.007 0.000 1.076 80 L CA 1.286 56.132 54.840 0.011 0.000 0.749 80 L CB -0.810 41.255 42.059 0.010 0.000 0.893 80 L HN 0.296 nan 8.230 nan 0.000 0.432 81 A N 0.236 123.060 122.820 0.007 0.000 1.877 81 A HA -0.195 4.124 4.320 -0.002 0.000 0.216 81 A C 2.189 179.775 177.584 0.004 0.000 1.186 81 A CA 1.629 53.668 52.037 0.004 0.000 0.620 81 A CB -0.684 18.318 19.000 0.004 0.000 0.822 81 A HN 0.356 nan 8.150 nan 0.000 0.443 82 I N -0.199 120.375 120.570 0.007 0.000 2.163 82 I HA -0.305 3.864 4.170 -0.002 0.000 0.243 82 I C 3.006 179.126 176.117 0.006 0.000 1.085 82 I CA 1.100 62.405 61.300 0.008 0.000 1.347 82 I CB -0.428 37.579 38.000 0.013 0.000 1.044 82 I HN 0.370 nan 8.210 nan 0.000 0.408 83 A N 0.544 123.369 122.820 0.008 0.000 1.883 83 A HA -0.181 4.138 4.320 -0.002 0.000 0.217 83 A C 2.434 180.015 177.584 -0.004 0.000 1.186 83 A CA 2.032 54.072 52.037 0.005 0.000 0.624 83 A CB -1.101 17.904 19.000 0.008 0.000 0.822 83 A HN 0.245 nan 8.150 nan 0.000 0.444 84 V N 0.071 119.982 119.914 -0.004 0.000 2.392 84 V HA -0.223 3.896 4.120 -0.002 0.000 0.249 84 V C 2.648 178.735 176.094 -0.011 0.000 1.059 84 V CA 2.193 64.487 62.300 -0.010 0.000 1.051 84 V CB -0.649 31.169 31.823 -0.007 0.000 0.658 84 V HN 0.552 nan 8.190 nan 0.000 0.455 85 E N 0.202 120.398 120.200 -0.007 0.000 2.046 85 E HA -0.148 4.201 4.350 -0.002 0.000 0.190 85 E C 2.356 178.952 176.600 -0.008 0.000 0.982 85 E CA 1.855 58.251 56.400 -0.006 0.000 0.800 85 E CB -0.257 29.442 29.700 -0.002 0.000 0.756 85 E HN 0.603 nan 8.360 nan 0.000 0.449 86 T N 0.371 114.922 114.554 -0.006 0.000 2.904 86 T HA -0.079 4.270 4.350 -0.002 0.000 0.267 86 T C 0.636 175.327 174.700 -0.015 0.000 1.059 86 T CA 0.830 62.926 62.100 -0.006 0.000 1.137 86 T CB 0.036 68.904 68.868 0.000 0.000 0.879 86 T HN 0.030 nan 8.240 nan 0.000 0.467 87 K N 0.726 121.113 120.400 -0.022 0.000 3.125 87 K HA -0.098 4.221 4.320 -0.002 0.000 0.268 87 K C -2.716 173.857 176.600 -0.046 0.000 1.078 87 K CA 0.201 56.463 56.287 -0.041 0.000 0.775 87 K CB -1.313 31.161 32.500 -0.044 0.000 1.253 87 K HN 0.364 nan 8.250 nan 0.000 0.486 88 P HA -0.027 nan 4.420 nan 0.000 0.272 88 P C 0.593 177.865 177.300 -0.046 0.000 1.223 88 P CA 0.035 63.131 63.100 -0.007 0.000 0.784 88 P CB 0.886 32.599 31.700 0.021 0.000 0.923 89 H N 1.707 120.693 119.070 -0.141 0.000 2.319 89 H HA -0.026 4.529 4.556 -0.001 0.000 0.299 89 H C 0.038 175.065 175.328 -0.501 0.000 1.092 89 H CA 1.530 57.378 56.048 -0.333 0.000 1.302 89 H CB -0.084 29.449 29.762 -0.382 0.000 1.373 89 H HN 0.310 nan 8.280 nan 0.000 0.497 90 F N -1.314 118.698 119.950 0.103 0.000 2.561 90 F HA 0.423 4.949 4.527 -0.001 0.000 0.321 90 F C -0.724 175.052 175.800 -0.039 0.000 1.065 90 F CA -0.993 57.001 58.000 -0.011 0.000 0.934 90 F CB 1.746 40.692 39.000 -0.089 0.000 1.215 90 F HN -0.036 nan 8.300 nan 0.000 0.471 91 C N 2.290 121.691 119.300 0.169 0.000 2.481 91 C HA 0.655 5.114 4.460 -0.002 0.000 0.324 91 C C -0.975 174.047 174.990 0.054 0.000 1.170 91 C CA -0.957 58.107 59.018 0.076 0.000 1.361 91 C CB 0.227 27.995 27.740 0.047 0.000 1.977 91 C HN 0.947 nan 8.230 nan 0.000 0.459 92 C N 8.137 127.441 119.300 0.007 0.000 2.293 92 C HA 0.582 5.041 4.460 -0.002 0.000 0.323 92 C C -0.285 174.689 174.990 -0.026 0.000 1.240 92 C CA -0.634 58.380 59.018 -0.008 0.000 1.497 92 C CB -1.008 26.697 27.740 -0.058 0.000 2.171 92 C HN 0.868 nan 8.230 nan 0.000 0.465 93 L N 7.317 128.555 121.223 0.025 0.000 2.361 93 L HA 0.551 4.890 4.340 -0.002 0.000 0.278 93 L C 0.357 177.253 176.870 0.043 0.000 1.113 93 L CA 0.012 54.865 54.840 0.022 0.000 0.849 93 L CB 0.629 42.715 42.059 0.044 0.000 1.155 93 L HN 0.633 nan 8.230 nan 0.000 0.452 94 V N 2.002 121.908 119.914 -0.014 0.000 3.040 94 V HA 0.719 4.838 4.120 -0.002 0.000 0.312 94 V C -2.731 173.383 176.094 0.033 0.000 1.115 94 V CA -2.487 59.822 62.300 0.015 0.000 0.998 94 V CB 2.003 33.721 31.823 -0.175 0.000 1.042 94 V HN 0.454 nan 8.190 nan 0.000 0.433 95 P HA 0.542 nan 4.420 nan 0.000 0.277 95 P C -1.044 176.289 177.300 0.055 0.000 1.240 95 P CA -0.038 63.093 63.100 0.052 0.000 0.798 95 P CB 0.713 32.442 31.700 0.047 0.000 0.979 96 E N 0.756 120.987 120.200 0.051 0.000 2.392 96 E HA 0.275 4.624 4.350 -0.002 0.000 0.279 96 E C -0.551 176.070 176.600 0.034 0.000 0.964 96 E CA -0.598 55.839 56.400 0.062 0.000 0.777 96 E CB 1.322 31.083 29.700 0.101 0.000 1.249 96 E HN 0.199 nan 8.360 nan 0.000 0.449 97 K N 1.392 121.805 120.400 0.023 0.000 2.511 97 K HA 0.331 4.650 4.320 -0.002 0.000 0.206 97 K C 0.784 177.383 176.600 -0.003 0.000 1.333 97 K CA -0.102 56.191 56.287 0.010 0.000 0.957 97 K CB 1.086 33.591 32.500 0.009 0.000 1.172 97 K HN 0.563 nan 8.250 nan 0.000 0.547 98 R N -0.725 119.767 120.500 -0.013 0.000 1.526 98 R HA -0.154 4.185 4.340 -0.002 0.000 0.115 98 R C 0.731 177.010 176.300 -0.036 0.000 0.896 98 R CA 1.229 57.308 56.100 -0.034 0.000 1.911 98 R CB -1.011 29.272 30.300 -0.028 0.000 0.609 98 R HN 0.051 nan 8.270 nan 0.000 0.683 99 Q N 1.954 121.742 119.800 -0.020 0.000 2.222 99 Q HA 0.068 4.407 4.340 -0.002 0.000 0.206 99 Q C -0.425 175.572 176.000 -0.007 0.000 0.877 99 Q CA 0.063 55.856 55.803 -0.016 0.000 0.958 99 Q CB 0.564 29.295 28.738 -0.011 0.000 1.075 99 Q HN 0.402 nan 8.270 nan 0.000 0.483 100 E N -0.692 119.507 120.200 -0.002 0.000 2.366 100 E HA 0.077 4.426 4.350 -0.002 0.000 0.266 100 E C 0.649 177.261 176.600 0.020 0.000 1.051 100 E CA -0.382 56.025 56.400 0.013 0.000 0.884 100 E CB 1.218 30.930 29.700 0.021 0.000 1.006 100 E HN -0.169 nan 8.360 nan 0.000 0.417 101 V N 1.826 121.759 119.914 0.032 0.000 2.490 101 V HA -0.116 4.004 4.120 -0.002 0.000 0.250 101 V C 1.198 177.338 176.094 0.076 0.000 1.061 101 V CA 2.010 64.333 62.300 0.039 0.000 1.064 101 V CB -0.654 31.191 31.823 0.036 0.000 0.670 101 V HN 0.965 nan 8.190 nan 0.000 0.461 102 T N -2.791 111.819 114.554 0.094 0.000 2.661 102 T HA 0.152 4.501 4.350 -0.002 0.000 0.303 102 T C -0.865 173.881 174.700 0.077 0.000 1.658 102 T CA -0.140 62.044 62.100 0.139 0.000 0.974 102 T CB 1.375 70.394 68.868 0.251 0.000 1.857 102 T HN 0.034 nan 8.240 nan 0.000 0.475 103 T N 2.693 117.256 114.554 0.015 0.000 2.752 103 T HA 0.260 4.609 4.350 -0.002 0.000 0.295 103 T C 1.169 175.775 174.700 -0.156 0.000 0.923 103 T CA -0.130 61.926 62.100 -0.074 0.000 1.112 103 T CB 0.733 69.496 68.868 -0.176 0.000 0.884 103 T HN 0.485 nan 8.240 nan 0.000 0.525 104 E N 2.717 122.892 120.200 -0.041 0.000 1.987 104 E HA 0.095 4.444 4.350 -0.002 0.000 0.198 104 E C 1.361 177.855 176.600 -0.176 0.000 0.968 104 E CA 0.209 56.589 56.400 -0.034 0.000 0.867 104 E CB -0.104 29.587 29.700 -0.016 0.000 0.819 104 E HN 0.648 nan 8.360 nan 0.000 0.516 105 G N -0.224 108.443 108.800 -0.220 0.000 2.795 105 G HA2 0.478 4.437 3.960 -0.002 0.000 0.267 105 G HA3 0.478 4.437 3.960 -0.002 0.000 0.267 105 G C -0.093 174.632 174.900 -0.291 0.000 1.362 105 G CA -0.169 44.655 45.100 -0.460 0.000 1.048 105 G HN 0.309 nan 8.290 nan 0.000 0.547 106 G N -1.608 106.968 108.800 -0.373 0.000 2.621 106 G HA2 0.442 4.401 3.960 -0.002 0.000 0.271 106 G HA3 0.442 4.401 3.960 -0.002 0.000 0.271 106 G C -0.120 174.726 174.900 -0.090 0.000 1.236 106 G CA -0.732 44.181 45.100 -0.310 0.000 0.958 106 G HN 0.500 nan 8.290 nan 0.000 0.512 107 L N -0.174 121.029 121.223 -0.033 0.000 2.417 107 L HA 0.140 4.479 4.340 -0.002 0.000 0.268 107 L C -0.075 176.785 176.870 -0.017 0.000 1.158 107 L CA -0.462 54.384 54.840 0.010 0.000 0.819 107 L CB 1.200 43.284 42.059 0.042 0.000 1.112 107 L HN 0.480 nan 8.230 nan 0.000 0.458 108 D N 2.317 122.713 120.400 -0.007 0.000 2.468 108 D HA 0.145 4.784 4.640 -0.002 0.000 0.218 108 D C 0.592 176.892 176.300 -0.000 0.000 1.155 108 D CA -0.237 53.757 54.000 -0.010 0.000 0.924 108 D CB 0.987 41.782 40.800 -0.008 0.000 1.029 108 D HN 0.194 nan 8.370 nan 0.000 0.515 109 V N 3.524 123.438 119.914 -0.000 0.000 2.500 109 V HA -0.023 4.096 4.120 -0.002 0.000 0.243 109 V C 2.437 178.536 176.094 0.008 0.000 1.039 109 V CA 1.384 63.689 62.300 0.009 0.000 1.053 109 V CB -0.607 31.224 31.823 0.014 0.000 0.695 109 V HN 0.603 nan 8.190 nan 0.000 0.463 110 A N 0.874 123.697 122.820 0.005 0.000 1.940 110 A HA -0.089 4.230 4.320 -0.002 0.000 0.219 110 A C 2.182 179.769 177.584 0.004 0.000 1.176 110 A CA 1.895 53.936 52.037 0.007 0.000 0.631 110 A CB -0.953 18.049 19.000 0.005 0.000 0.814 110 A HN 0.563 nan 8.150 nan 0.000 0.446 111 G N -1.741 107.060 108.800 0.001 0.000 3.088 111 G HA2 0.267 4.226 3.960 -0.002 0.000 0.212 111 G HA3 0.267 4.226 3.960 -0.002 0.000 0.212 111 G C 0.667 175.569 174.900 0.003 0.000 1.173 111 G CA 0.356 45.457 45.100 0.001 0.000 0.779 111 G HN 0.606 nan 8.290 nan 0.000 0.540 112 Q N -0.709 119.095 119.800 0.006 0.000 2.147 112 Q HA 0.231 4.570 4.340 -0.002 0.000 0.287 112 Q C 1.287 177.292 176.000 0.009 0.000 0.863 112 Q CA -0.461 55.347 55.803 0.007 0.000 1.073 112 Q CB 0.556 29.299 28.738 0.008 0.000 1.298 112 Q HN 0.229 nan 8.270 nan 0.000 0.411 113 R N 0.903 121.408 120.500 0.009 0.000 2.134 113 R HA -0.219 4.120 4.340 -0.002 0.000 0.248 113 R C 1.240 177.546 176.300 0.010 0.000 1.143 113 R CA 2.164 58.270 56.100 0.010 0.000 0.957 113 R CB -0.016 30.290 30.300 0.009 0.000 0.867 113 R HN 0.332 nan 8.270 nan 0.000 0.441 114 D N -0.070 120.335 120.400 0.008 0.000 2.097 114 D HA -0.165 4.474 4.640 -0.002 0.000 0.197 114 D C 1.735 178.040 176.300 0.009 0.000 0.984 114 D CA 1.000 55.005 54.000 0.008 0.000 0.826 114 D CB -0.157 40.647 40.800 0.006 0.000 0.973 114 D HN 0.235 nan 8.370 nan 0.000 0.460 115 K N 0.276 120.682 120.400 0.010 0.000 2.057 115 K HA -0.137 4.182 4.320 -0.002 0.000 0.207 115 K C 1.957 178.565 176.600 0.014 0.000 1.049 115 K CA 0.993 57.287 56.287 0.011 0.000 0.931 115 K CB 0.045 32.552 32.500 0.011 0.000 0.714 115 K HN -0.040 nan 8.250 nan 0.000 0.440 116 M N 0.655 120.264 119.600 0.016 0.000 2.175 116 M HA -0.081 4.398 4.480 -0.002 0.000 0.264 116 M C 2.184 178.496 176.300 0.020 0.000 1.063 116 M CA 1.307 56.619 55.300 0.020 0.000 1.119 116 M CB -1.064 31.549 32.600 0.023 0.000 1.377 116 M HN 0.216 nan 8.290 nan 0.000 0.415 117 R N 0.538 121.047 120.500 0.016 0.000 2.091 117 R HA -0.175 4.164 4.340 -0.002 0.000 0.238 117 R C 1.561 177.869 176.300 0.013 0.000 1.136 117 R CA 1.685 57.793 56.100 0.014 0.000 0.959 117 R CB -0.029 30.278 30.300 0.010 0.000 0.856 117 R HN 0.318 nan 8.270 nan 0.000 0.437 118 D N -0.024 120.383 120.400 0.012 0.000 2.103 118 D HA -0.084 4.555 4.640 -0.002 0.000 0.199 118 D C 1.768 178.075 176.300 0.012 0.000 0.978 118 D CA 1.356 55.361 54.000 0.010 0.000 0.829 118 D CB -0.246 40.559 40.800 0.008 0.000 0.981 118 D HN 0.344 nan 8.370 nan 0.000 0.464 119 A N 0.825 123.654 122.820 0.015 0.000 1.865 119 A HA -0.223 4.096 4.320 -0.002 0.000 0.217 119 A C 2.622 180.218 177.584 0.019 0.000 1.191 119 A CA 1.578 53.625 52.037 0.017 0.000 0.623 119 A CB -1.119 17.894 19.000 0.020 0.000 0.826 119 A HN 0.340 nan 8.150 nan 0.000 0.444 120 C N -0.803 118.512 119.300 0.024 0.000 2.393 120 C HA -0.138 4.321 4.460 -0.002 0.000 0.276 120 C C 2.770 177.772 174.990 0.020 0.000 1.215 120 C CA 1.593 60.628 59.018 0.029 0.000 1.743 120 C CB -1.063 26.697 27.740 0.033 0.000 2.044 120 C HN 0.771 nan 8.230 nan 0.000 0.464 121 K N 0.640 121.049 120.400 0.014 0.000 2.026 121 K HA -0.208 4.111 4.320 -0.002 0.000 0.208 121 K C 2.352 178.954 176.600 0.004 0.000 1.048 121 K CA 1.575 57.867 56.287 0.008 0.000 0.929 121 K CB -0.314 32.190 32.500 0.006 0.000 0.713 121 K HN 0.417 nan 8.250 nan 0.000 0.439 122 R N 0.635 121.138 120.500 0.005 0.000 2.082 122 R HA -0.143 4.196 4.340 -0.002 0.000 0.234 122 R C 2.334 178.633 176.300 -0.002 0.000 1.136 122 R CA 1.950 58.051 56.100 0.002 0.000 0.935 122 R CB -0.408 29.895 30.300 0.004 0.000 0.842 122 R HN 0.235 nan 8.270 nan 0.000 0.430 123 L N 0.180 121.405 121.223 0.002 0.000 2.046 123 L HA -0.146 4.194 4.340 -0.002 0.000 0.208 123 L C 2.763 179.625 176.870 -0.012 0.000 1.077 123 L CA 1.348 56.187 54.840 -0.002 0.000 0.747 123 L CB -0.653 41.411 42.059 0.008 0.000 0.896 123 L HN 0.376 nan 8.230 nan 0.000 0.432 124 A N -0.377 122.440 122.820 -0.004 0.000 1.972 124 A HA -0.228 4.091 4.320 -0.002 0.000 0.219 124 A C 1.911 179.481 177.584 -0.022 0.000 1.169 124 A CA 1.858 53.888 52.037 -0.012 0.000 0.635 124 A CB -0.483 18.518 19.000 0.002 0.000 0.810 124 A HN 0.378 nan 8.150 nan 0.000 0.446 125 D N -0.185 120.205 120.400 -0.016 0.000 2.310 125 D HA 0.028 4.667 4.640 -0.002 0.000 0.212 125 D C 1.816 178.101 176.300 -0.026 0.000 0.965 125 D CA 1.141 55.130 54.000 -0.019 0.000 0.879 125 D CB -0.061 40.731 40.800 -0.012 0.000 0.921 125 D HN 0.474 nan 8.370 nan 0.000 0.510 126 A N -0.269 122.533 122.820 -0.031 0.000 2.218 126 A HA 0.394 4.713 4.320 -0.002 0.000 0.209 126 A C 1.703 179.251 177.584 -0.060 0.000 1.168 126 A CA 0.946 52.960 52.037 -0.038 0.000 0.804 126 A CB 0.075 19.056 19.000 -0.033 0.000 0.834 126 A HN 0.207 nan 8.150 nan 0.000 0.482 127 G N -0.785 107.974 108.800 -0.069 0.000 2.132 127 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.234 127 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.234 127 G C -0.008 174.797 174.900 -0.159 0.000 0.989 127 G CA 0.239 45.276 45.100 -0.105 0.000 0.676 127 G HN 0.450 nan 8.290 nan 0.000 0.522 128 I N 0.529 121.026 120.570 -0.121 0.000 2.385 128 I HA 0.314 4.483 4.170 -0.002 0.000 0.294 128 I C 0.676 176.735 176.117 -0.096 0.000 0.988 128 I CA -0.606 60.610 61.300 -0.139 0.000 1.265 128 I CB 1.439 39.397 38.000 -0.069 0.000 1.388 128 I HN 0.071 nan 8.210 nan 0.000 0.480 129 Q N 4.619 124.341 119.800 -0.131 0.000 2.294 129 Q HA 0.376 4.716 4.340 -0.002 0.000 0.257 129 Q C -0.949 175.141 176.000 0.150 0.000 0.955 129 Q CA -0.493 55.330 55.803 0.033 0.000 0.936 129 Q CB 1.923 30.678 28.738 0.028 0.000 1.188 129 Q HN 0.425 nan 8.270 nan 0.000 0.420 130 V N 2.171 122.184 119.914 0.164 0.000 2.439 130 V HA 0.308 4.427 4.120 -0.002 0.000 0.282 130 V C -0.050 176.165 176.094 0.202 0.000 1.039 130 V CA -0.347 62.042 62.300 0.150 0.000 0.913 130 V CB 1.635 33.521 31.823 0.104 0.000 0.983 130 V HN 0.659 nan 8.190 nan 0.000 0.460 131 S N 5.087 120.874 115.700 0.144 0.000 2.519 131 S HA 0.685 5.154 4.470 -0.002 0.000 0.309 131 S C -0.828 173.855 174.600 0.139 0.000 1.100 131 S CA -0.627 57.674 58.200 0.168 0.000 1.059 131 S CB 0.720 63.964 63.200 0.073 0.000 1.008 131 S HN 0.575 nan 8.310 nan 0.000 0.478 132 L N 5.107 126.420 121.223 0.150 0.000 2.265 132 L HA 0.464 4.803 4.340 -0.002 0.000 0.289 132 L C -0.326 176.645 176.870 0.169 0.000 1.033 132 L CA -0.633 54.285 54.840 0.130 0.000 0.814 132 L CB 0.758 42.870 42.059 0.088 0.000 1.203 132 L HN 0.681 nan 8.230 nan 0.000 0.423 133 F N 6.514 126.475 119.950 0.018 0.000 2.494 133 F HA 0.413 4.939 4.527 -0.002 0.000 0.369 133 F C 0.261 176.074 175.800 0.022 0.000 1.098 133 F CA -0.460 57.553 58.000 0.022 0.000 1.154 133 F CB 0.294 39.291 39.000 -0.005 0.000 1.103 133 F HN 0.344 nan 8.300 nan 0.000 0.549 134 I N 2.189 122.543 120.570 -0.359 0.000 3.174 134 I HA 0.519 4.688 4.170 -0.002 0.000 0.313 134 I C -1.077 174.825 176.117 -0.358 0.000 1.155 134 I CA -1.233 59.881 61.300 -0.310 0.000 0.977 134 I CB 1.808 39.740 38.000 -0.112 0.000 1.248 134 I HN 0.216 nan 8.210 nan 0.000 0.453 135 D N 2.293 122.552 120.400 -0.236 0.000 2.344 135 D HA 0.277 4.916 4.640 -0.002 0.000 0.244 135 D C 0.217 176.466 176.300 -0.085 0.000 1.134 135 D CA -0.074 53.835 54.000 -0.152 0.000 0.930 135 D CB 1.718 42.448 40.800 -0.117 0.000 1.175 135 D HN 0.747 nan 8.370 nan 0.000 0.437 136 A N 1.633 124.426 122.820 -0.044 0.000 3.052 136 A HA 0.101 4.420 4.320 -0.002 0.000 0.266 136 A C -0.011 177.545 177.584 -0.047 0.000 1.855 136 A CA 0.012 52.029 52.037 -0.032 0.000 1.473 136 A CB -0.753 18.237 19.000 -0.017 0.000 1.038 136 A HN 0.421 nan 8.150 nan 0.000 0.619 137 D N -0.055 120.314 120.400 -0.053 0.000 2.549 137 D HA 0.298 4.937 4.640 -0.002 0.000 0.251 137 D C 0.914 177.170 176.300 -0.074 0.000 1.153 137 D CA -0.470 53.488 54.000 -0.070 0.000 0.861 137 D CB 0.956 41.722 40.800 -0.057 0.000 1.207 137 D HN 0.357 nan 8.370 nan 0.000 0.543 138 E N 2.139 122.237 120.200 -0.170 0.000 2.130 138 E HA -0.272 4.077 4.350 -0.002 0.000 0.196 138 E C 1.194 177.778 176.600 -0.026 0.000 0.998 138 E CA 0.929 57.184 56.400 -0.242 0.000 0.806 138 E CB 0.245 29.578 29.700 -0.612 0.000 0.738 138 E HN 0.675 nan 8.360 nan 0.000 0.459 139 E N 0.545 120.722 120.200 -0.039 0.000 2.051 139 E HA -0.232 4.117 4.350 -0.002 0.000 0.192 139 E C 2.174 178.790 176.600 0.028 0.000 0.991 139 E CA 0.996 57.398 56.400 0.004 0.000 0.799 139 E CB 0.186 29.877 29.700 -0.015 0.000 0.748 139 E HN 0.178 nan 8.360 nan 0.000 0.449 140 Q N 0.157 119.963 119.800 0.011 0.000 2.124 140 Q HA -0.138 4.201 4.340 -0.002 0.000 0.202 140 Q C 2.373 178.401 176.000 0.045 0.000 0.977 140 Q CA 1.055 56.866 55.803 0.014 0.000 0.850 140 Q CB -0.217 28.512 28.738 -0.016 0.000 0.901 140 Q HN 0.469 nan 8.270 nan 0.000 0.429 141 I N 0.687 121.309 120.570 0.087 0.000 2.252 141 I HA -0.268 3.902 4.170 -0.002 0.000 0.245 141 I C 2.271 178.469 176.117 0.135 0.000 1.102 141 I CA 1.141 62.523 61.300 0.138 0.000 1.385 141 I CB -0.220 37.945 38.000 0.274 0.000 1.064 141 I HN 0.128 nan 8.210 nan 0.000 0.414 142 K N 0.946 121.460 120.400 0.191 0.000 2.097 142 K HA -0.128 4.191 4.320 -0.002 0.000 0.206 142 K C 2.299 178.934 176.600 0.058 0.000 1.049 142 K CA 1.425 57.788 56.287 0.127 0.000 0.933 142 K CB -0.238 32.359 32.500 0.161 0.000 0.717 142 K HN 0.317 nan 8.250 nan 0.000 0.442 143 A N 1.681 124.533 122.820 0.053 0.000 1.858 143 A HA -0.134 4.185 4.320 -0.002 0.000 0.216 143 A C 2.421 180.019 177.584 0.025 0.000 1.190 143 A CA 1.902 53.958 52.037 0.031 0.000 0.617 143 A CB -0.860 18.155 19.000 0.025 0.000 0.827 143 A HN 0.322 nan 8.150 nan 0.000 0.443 144 A N -0.196 122.642 122.820 0.029 0.000 1.948 144 A HA 0.065 4.384 4.320 -0.002 0.000 0.220 144 A C 2.493 180.086 177.584 0.014 0.000 1.177 144 A CA 2.454 54.507 52.037 0.026 0.000 0.636 144 A CB -1.045 17.975 19.000 0.033 0.000 0.815 144 A HN 1.093 nan 8.150 nan 0.000 0.449 145 A N -0.585 122.236 122.820 0.002 0.000 1.841 145 A HA -0.180 4.139 4.320 -0.002 0.000 0.214 145 A C 2.102 179.677 177.584 -0.015 0.000 1.195 145 A CA 1.758 53.781 52.037 -0.023 0.000 0.611 145 A CB -0.586 18.383 19.000 -0.052 0.000 0.835 145 A HN 0.543 nan 8.150 nan 0.000 0.443 146 E N 0.255 120.451 120.200 -0.006 0.000 2.118 146 E HA -0.147 4.202 4.350 -0.002 0.000 0.195 146 E C 1.847 178.448 176.600 0.001 0.000 0.992 146 E CA 1.655 58.053 56.400 -0.003 0.000 0.804 146 E CB -0.208 29.495 29.700 0.004 0.000 0.741 146 E HN 0.287 nan 8.360 nan 0.000 0.458 147 V N 0.017 119.935 119.914 0.007 0.000 3.141 147 V HA -0.084 4.035 4.120 -0.002 0.000 0.265 147 V C 1.721 177.822 176.094 0.012 0.000 1.126 147 V CA 1.272 63.579 62.300 0.011 0.000 1.141 147 V CB -0.290 31.543 31.823 0.017 0.000 0.743 147 V HN 0.596 nan 8.190 nan 0.000 0.492 148 G N -0.441 108.364 108.800 0.009 0.000 2.175 148 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.244 148 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.244 148 G C 0.297 175.212 174.900 0.025 0.000 0.982 148 G CA 0.098 45.204 45.100 0.011 0.000 0.641 148 G HN 1.056 nan 8.290 nan 0.000 0.527 149 A N 0.620 123.462 122.820 0.037 0.000 2.488 149 A HA 0.646 4.965 4.320 -0.002 0.000 0.249 149 A C -0.134 177.494 177.584 0.074 0.000 1.083 149 A CA -0.007 52.072 52.037 0.069 0.000 0.768 149 A CB 0.534 19.584 19.000 0.082 0.000 1.017 149 A HN 0.127 nan 8.150 nan 0.000 0.496 150 P HA -0.001 nan 4.420 nan 0.000 0.217 150 P C -0.211 177.093 177.300 0.005 0.000 1.151 150 P CA 1.116 64.283 63.100 0.111 0.000 0.828 150 P CB 0.106 31.983 31.700 0.295 0.000 0.788 151 F N -0.773 119.189 119.950 0.021 0.000 2.561 151 F HA 0.477 5.003 4.527 -0.002 0.000 0.321 151 F C 0.477 176.287 175.800 0.017 0.000 1.065 151 F CA -1.331 56.672 58.000 0.004 0.000 0.934 151 F CB 1.299 40.300 39.000 0.002 0.000 1.215 151 F HN -0.306 nan 8.300 nan 0.000 0.471 152 I N -1.035 119.655 120.570 0.200 0.000 2.828 152 I HA 0.688 4.857 4.170 -0.002 0.000 0.302 152 I C -1.378 174.842 176.117 0.172 0.000 1.101 152 I CA -0.798 60.586 61.300 0.141 0.000 1.031 152 I CB 2.432 40.470 38.000 0.065 0.000 1.231 152 I HN 0.623 nan 8.210 nan 0.000 0.427 153 E N 5.107 125.407 120.200 0.166 0.000 2.216 153 E HA 0.497 4.847 4.350 -0.002 0.000 0.260 153 E C -1.358 175.304 176.600 0.103 0.000 0.880 153 E CA -0.722 55.802 56.400 0.207 0.000 0.765 153 E CB 1.690 31.598 29.700 0.347 0.000 1.174 153 E HN 0.676 nan 8.360 nan 0.000 0.417 154 I N 4.055 124.659 120.570 0.056 0.000 2.496 154 I HA 0.018 4.187 4.170 -0.002 0.000 0.285 154 I C 0.697 176.804 176.117 -0.016 0.000 1.080 154 I CA -0.300 60.981 61.300 -0.032 0.000 1.404 154 I CB 0.502 38.498 38.000 -0.008 0.000 1.403 154 I HN 0.526 nan 8.210 nan 0.000 0.539 155 H N 6.437 125.327 119.070 -0.301 0.000 2.944 155 H HA 0.049 4.604 4.556 -0.001 0.000 0.278 155 H C 0.600 175.973 175.328 0.074 0.000 1.083 155 H CA 0.037 55.987 56.048 -0.163 0.000 1.479 155 H CB 1.018 30.507 29.762 -0.455 0.000 1.486 155 H HN 0.759 nan 8.280 nan 0.000 0.493 156 T N 0.981 115.424 114.554 -0.186 0.000 3.188 156 T HA 0.097 4.446 4.350 -0.002 0.000 0.250 156 T C 1.983 176.609 174.700 -0.124 0.000 1.077 156 T CA 0.082 62.137 62.100 -0.075 0.000 0.967 156 T CB 0.075 68.969 68.868 0.044 0.000 1.006 156 T HN 0.599 nan 8.240 nan 0.000 0.552 157 G N 1.150 109.557 108.800 -0.656 0.000 2.446 157 G HA2 -0.240 3.720 3.960 -0.002 0.000 0.217 157 G HA3 -0.240 3.720 3.960 -0.002 0.000 0.217 157 G C 1.694 176.662 174.900 0.114 0.000 1.168 157 G CA 1.082 46.078 45.100 -0.174 0.000 0.771 157 G HN 0.632 nan 8.290 nan 0.000 0.551 158 C N -0.705 118.714 119.300 0.199 0.000 2.425 158 C HA -0.022 4.437 4.460 -0.002 0.000 0.277 158 C C 2.435 177.501 174.990 0.125 0.000 1.280 158 C CA 0.690 59.810 59.018 0.171 0.000 1.744 158 C CB -1.210 26.634 27.740 0.173 0.000 1.989 158 C HN 0.584 nan 8.230 nan 0.000 0.491 159 Y N 2.309 122.620 120.300 0.019 0.000 2.181 159 Y HA -0.089 4.460 4.550 -0.001 0.000 0.288 159 Y C 2.433 178.336 175.900 0.006 0.000 1.146 159 Y CA 1.620 59.724 58.100 0.007 0.000 1.164 159 Y CB -0.475 37.982 38.460 -0.006 0.000 0.982 159 Y HN 0.190 nan 8.280 nan 0.000 0.515 160 A N -0.008 122.742 122.820 -0.117 0.000 1.969 160 A HA -0.143 4.176 4.320 -0.002 0.000 0.218 160 A C 1.542 179.044 177.584 -0.137 0.000 1.169 160 A CA 1.863 53.786 52.037 -0.191 0.000 0.635 160 A CB -0.554 18.412 19.000 -0.056 0.000 0.810 160 A HN 0.570 nan 8.150 nan 0.000 0.445 161 D N -0.083 120.285 120.400 -0.053 0.000 2.339 161 D HA 0.301 4.940 4.640 -0.002 0.000 0.217 161 D C 0.863 177.142 176.300 -0.035 0.000 1.050 161 D CA 0.667 54.653 54.000 -0.022 0.000 0.856 161 D CB -0.296 40.525 40.800 0.036 0.000 0.922 161 D HN 0.418 nan 8.370 nan 0.000 0.518 162 A N 1.081 123.862 122.820 -0.065 0.000 2.598 162 A HA -0.136 4.183 4.320 -0.002 0.000 0.239 162 A C 1.300 178.856 177.584 -0.047 0.000 1.032 162 A CA 0.454 52.462 52.037 -0.049 0.000 0.760 162 A CB 0.279 19.234 19.000 -0.074 0.000 0.946 162 A HN 0.051 nan 8.150 nan 0.000 0.512 163 K N 0.377 120.763 120.400 -0.022 0.000 2.361 163 K HA 0.027 4.346 4.320 -0.002 0.000 0.196 163 K C 0.643 177.230 176.600 -0.021 0.000 1.039 163 K CA 1.317 57.593 56.287 -0.020 0.000 1.001 163 K CB 0.081 32.576 32.500 -0.008 0.000 0.795 163 K HN 0.945 nan 8.250 nan 0.000 0.495 164 T N -2.721 111.821 114.554 -0.019 0.000 2.901 164 T HA 0.203 4.552 4.350 -0.002 0.000 0.293 164 T C 0.254 174.945 174.700 -0.016 0.000 1.084 164 T CA -0.946 61.145 62.100 -0.015 0.000 1.008 164 T CB 1.774 70.639 68.868 -0.006 0.000 1.170 164 T HN -0.221 nan 8.240 nan 0.000 0.509 165 D N 0.662 121.056 120.400 -0.010 0.000 2.149 165 D HA -0.075 4.564 4.640 -0.002 0.000 0.198 165 D C 2.232 178.538 176.300 0.010 0.000 0.990 165 D CA 1.638 55.636 54.000 -0.003 0.000 0.839 165 D CB -0.467 40.334 40.800 0.002 0.000 0.948 165 D HN 0.730 nan 8.370 nan 0.000 0.460 166 A N 1.006 123.832 122.820 0.010 0.000 1.873 166 A HA -0.194 4.126 4.320 -0.002 0.000 0.215 166 A C 2.143 179.740 177.584 0.022 0.000 1.186 166 A CA 1.608 53.654 52.037 0.016 0.000 0.616 166 A CB -0.611 18.396 19.000 0.012 0.000 0.823 166 A HN 0.217 nan 8.150 nan 0.000 0.442 167 E N -0.547 119.662 120.200 0.015 0.000 2.118 167 E HA -0.294 4.055 4.350 -0.002 0.000 0.195 167 E C 2.181 178.802 176.600 0.035 0.000 0.992 167 E CA 1.492 57.904 56.400 0.020 0.000 0.804 167 E CB -0.127 29.579 29.700 0.010 0.000 0.741 167 E HN 0.773 nan 8.360 nan 0.000 0.458 168 Q N -0.073 119.739 119.800 0.021 0.000 2.020 168 Q HA -0.189 4.150 4.340 -0.002 0.000 0.202 168 Q C 2.116 178.200 176.000 0.140 0.000 0.982 168 Q CA 1.633 57.457 55.803 0.036 0.000 0.838 168 Q CB -0.246 28.470 28.738 -0.036 0.000 0.899 168 Q HN 0.326 nan 8.270 nan 0.000 0.423 169 A N 0.562 123.440 122.820 0.096 0.000 1.917 169 A HA -0.296 4.023 4.320 -0.002 0.000 0.219 169 A C 1.962 179.595 177.584 0.082 0.000 1.182 169 A CA 1.890 53.983 52.037 0.094 0.000 0.633 169 A CB -0.677 18.357 19.000 0.057 0.000 0.819 169 A HN 0.588 nan 8.150 nan 0.000 0.448 170 Q N -0.761 119.079 119.800 0.066 0.000 2.020 170 Q HA -0.183 4.156 4.340 -0.002 0.000 0.202 170 Q C 2.041 178.081 176.000 0.065 0.000 0.982 170 Q CA 1.444 57.277 55.803 0.050 0.000 0.838 170 Q CB -0.241 28.521 28.738 0.039 0.000 0.899 170 Q HN 0.597 nan 8.270 nan 0.000 0.423 171 E N 0.814 121.077 120.200 0.105 0.000 2.118 171 E HA -0.182 4.168 4.350 -0.002 0.000 0.195 171 E C 2.001 178.670 176.600 0.116 0.000 0.992 171 E CA 0.708 57.190 56.400 0.136 0.000 0.804 171 E CB -0.256 29.572 29.700 0.214 0.000 0.741 171 E HN 0.362 nan 8.360 nan 0.000 0.458 172 L N 0.382 121.687 121.223 0.138 0.000 1.988 172 L HA -0.152 4.187 4.340 -0.002 0.000 0.207 172 L C 2.332 179.180 176.870 -0.037 0.000 1.071 172 L CA 1.535 56.363 54.840 -0.020 0.000 0.744 172 L CB -0.481 41.603 42.059 0.043 0.000 0.893 172 L HN 0.076 nan 8.230 nan 0.000 0.433 173 A N -0.218 122.604 122.820 0.004 0.000 1.978 173 A HA -0.283 4.036 4.320 -0.002 0.000 0.220 173 A C 2.367 179.942 177.584 -0.014 0.000 1.170 173 A CA 1.889 53.922 52.037 -0.006 0.000 0.636 173 A CB -0.648 18.355 19.000 0.006 0.000 0.810 173 A HN 0.484 nan 8.150 nan 0.000 0.448 174 R N -0.422 120.073 120.500 -0.007 0.000 2.075 174 R HA -0.044 4.295 4.340 -0.002 0.000 0.232 174 R C 1.932 178.216 176.300 -0.026 0.000 1.126 174 R CA 1.664 57.754 56.100 -0.016 0.000 0.963 174 R CB -0.333 29.967 30.300 -0.000 0.000 0.858 174 R HN 0.561 nan 8.270 nan 0.000 0.435 175 I N 0.537 121.084 120.570 -0.038 0.000 2.315 175 I HA -0.205 3.964 4.170 -0.002 0.000 0.248 175 I C 2.517 178.605 176.117 -0.049 0.000 1.117 175 I CA 1.119 62.386 61.300 -0.055 0.000 1.404 175 I CB -0.294 37.637 38.000 -0.116 0.000 1.071 175 I HN 0.276 nan 8.210 nan 0.000 0.419 176 A N 0.907 123.695 122.820 -0.053 0.000 1.873 176 A HA -0.199 4.120 4.320 -0.002 0.000 0.215 176 A C 2.315 179.895 177.584 -0.007 0.000 1.186 176 A CA 1.509 53.525 52.037 -0.035 0.000 0.616 176 A CB -0.394 18.584 19.000 -0.036 0.000 0.823 176 A HN 0.292 nan 8.150 nan 0.000 0.442 177 K N -0.300 120.096 120.400 -0.007 0.000 2.097 177 K HA -0.023 4.296 4.320 -0.002 0.000 0.205 177 K C 2.267 178.888 176.600 0.035 0.000 1.050 177 K CA 1.020 57.312 56.287 0.008 0.000 0.938 177 K CB -0.292 32.198 32.500 -0.016 0.000 0.718 177 K HN 0.436 nan 8.250 nan 0.000 0.442 178 A N 1.590 124.417 122.820 0.013 0.000 1.930 178 A HA -0.086 4.233 4.320 -0.002 0.000 0.217 178 A C 2.370 180.017 177.584 0.105 0.000 1.175 178 A CA 1.717 53.783 52.037 0.047 0.000 0.627 178 A CB -0.566 18.437 19.000 0.004 0.000 0.815 178 A HN 0.319 nan 8.150 nan 0.000 0.443 179 A N -0.926 121.925 122.820 0.052 0.000 1.902 179 A HA -0.082 4.237 4.320 -0.002 0.000 0.217 179 A C 2.301 179.914 177.584 0.048 0.000 1.181 179 A CA 2.268 54.329 52.037 0.039 0.000 0.623 179 A CB -1.250 17.755 19.000 0.009 0.000 0.818 179 A HN 0.416 nan 8.150 nan 0.000 0.443 180 T N -0.871 113.719 114.554 0.060 0.000 2.746 180 T HA -0.119 4.230 4.350 -0.002 0.000 0.267 180 T C 1.608 176.357 174.700 0.082 0.000 1.039 180 T CA 1.543 63.675 62.100 0.054 0.000 1.142 180 T CB -0.377 68.525 68.868 0.057 0.000 0.866 180 T HN 0.460 nan 8.240 nan 0.000 0.444 181 F N 2.190 122.123 119.950 -0.027 0.000 2.102 181 F HA 0.012 4.538 4.527 -0.002 0.000 0.298 181 F C 2.453 178.234 175.800 -0.032 0.000 1.105 181 F CA 0.987 58.971 58.000 -0.027 0.000 1.239 181 F CB -0.752 38.233 39.000 -0.024 0.000 0.991 181 F HN 0.136 nan 8.300 nan 0.000 0.474 182 A N 0.541 123.408 122.820 0.078 0.000 1.865 182 A HA -0.133 4.186 4.320 -0.002 0.000 0.217 182 A C 2.442 179.949 177.584 -0.127 0.000 1.191 182 A CA 2.160 54.173 52.037 -0.040 0.000 0.623 182 A CB -1.685 17.329 19.000 0.025 0.000 0.826 182 A HN 0.523 nan 8.150 nan 0.000 0.444 183 A N 0.303 123.073 122.820 -0.084 0.000 1.908 183 A HA -0.153 4.166 4.320 -0.002 0.000 0.218 183 A C 2.494 179.999 177.584 -0.131 0.000 1.181 183 A CA 2.602 54.579 52.037 -0.101 0.000 0.627 183 A CB -1.100 17.864 19.000 -0.060 0.000 0.818 183 A HN 1.171 nan 8.150 nan 0.000 0.445 184 S N -1.039 114.565 115.700 -0.159 0.000 2.442 184 S HA -0.023 4.446 4.470 -0.002 0.000 0.236 184 S C 1.170 175.634 174.600 -0.228 0.000 1.007 184 S CA 1.283 59.376 58.200 -0.179 0.000 0.965 184 S CB -0.312 62.779 63.200 -0.181 0.000 0.773 184 S HN 0.208 nan 8.310 nan 0.000 0.504 185 L N 1.530 122.579 121.223 -0.290 0.000 2.629 185 L HA 0.441 4.780 4.340 -0.002 0.000 0.230 185 L C 1.769 178.537 176.870 -0.171 0.000 1.151 185 L CA 0.574 55.260 54.840 -0.258 0.000 0.924 185 L CB -0.665 41.202 42.059 -0.320 0.000 1.137 185 L HN 0.560 nan 8.230 nan 0.000 0.457 186 G N -0.665 108.043 108.800 -0.153 0.000 2.143 186 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.249 186 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.249 186 G C 0.334 175.141 174.900 -0.155 0.000 0.981 186 G CA 0.181 45.202 45.100 -0.132 0.000 0.665 186 G HN 0.290 nan 8.290 nan 0.000 0.528 187 L N -0.065 121.058 121.223 -0.168 0.000 2.375 187 L HA 0.517 4.856 4.340 -0.002 0.000 0.271 187 L C 0.861 177.556 176.870 -0.291 0.000 1.107 187 L CA -0.621 54.097 54.840 -0.204 0.000 0.806 187 L CB 1.078 43.054 42.059 -0.138 0.000 1.146 187 L HN 0.001 nan 8.230 nan 0.000 0.447 188 K N 1.442 121.522 120.400 -0.533 0.000 2.130 188 K HA 0.517 4.836 4.320 -0.002 0.000 0.268 188 K C -0.941 175.395 176.600 -0.441 0.000 0.983 188 K CA -0.477 55.396 56.287 -0.691 0.000 0.893 188 K CB 2.110 33.730 32.500 -1.467 0.000 1.066 188 K HN 0.372 nan 8.250 nan 0.000 0.450 189 V N 2.618 122.440 119.914 -0.153 0.000 2.540 189 V HA 0.519 4.638 4.120 -0.002 0.000 0.302 189 V C -1.174 175.004 176.094 0.140 0.000 1.035 189 V CA -0.594 61.719 62.300 0.022 0.000 0.873 189 V CB 1.604 33.432 31.823 0.008 0.000 0.992 189 V HN 0.704 nan 8.190 nan 0.000 0.428 190 N N 3.456 122.263 118.700 0.179 0.000 2.531 190 N HA 0.964 5.703 4.740 -0.002 0.000 0.290 190 N C -0.637 174.943 175.510 0.116 0.000 1.257 190 N CA 0.047 53.193 53.050 0.160 0.000 0.863 190 N CB 2.105 40.688 38.487 0.160 0.000 1.320 190 N HN 1.201 nan 8.380 nan 0.000 0.538 191 A N -1.076 121.802 122.820 0.097 0.000 2.594 191 A HA 0.911 5.230 4.320 -0.002 0.000 0.295 191 A C -0.612 177.042 177.584 0.117 0.000 1.071 191 A CA -0.149 51.947 52.037 0.099 0.000 0.685 191 A CB 1.587 20.604 19.000 0.029 0.000 1.285 191 A HN 0.802 nan 8.150 nan 0.000 0.405 192 G N -0.666 108.243 108.800 0.182 0.000 2.338 192 G HA2 0.659 4.618 3.960 -0.002 0.000 0.295 192 G HA3 0.659 4.618 3.960 -0.002 0.000 0.295 192 G C -0.938 174.127 174.900 0.275 0.000 1.461 192 G CA 0.505 45.708 45.100 0.171 0.000 0.817 192 G HN 2.581 nan 8.290 nan 0.000 0.556 193 H N -1.529 117.575 119.070 0.058 0.000 4.524 193 H HA 0.360 4.915 4.556 -0.001 0.000 0.420 193 H C 1.054 176.392 175.328 0.017 0.000 0.993 193 H CA 1.928 58.004 56.048 0.048 0.000 1.111 193 H CB -0.721 29.127 29.762 0.143 0.000 1.667 193 H HN 2.663 nan 8.280 nan 0.000 0.389 194 G N 3.005 111.554 108.800 -0.418 0.000 2.179 194 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.260 194 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.260 194 G C 0.340 175.201 174.900 -0.066 0.000 0.977 194 G CA 0.058 45.021 45.100 -0.230 0.000 0.641 194 G HN 0.650 nan 8.290 nan 0.000 0.533 195 L N 1.994 123.194 121.223 -0.038 0.000 2.410 195 L HA 0.511 4.850 4.340 -0.002 0.000 0.273 195 L C 1.311 178.144 176.870 -0.062 0.000 1.152 195 L CA 0.550 55.386 54.840 -0.007 0.000 0.855 195 L CB 0.761 42.810 42.059 -0.017 0.000 1.129 195 L HN 0.458 nan 8.230 nan 0.000 0.463 196 T N -1.673 112.854 114.554 -0.045 0.000 2.883 196 T HA 0.325 4.674 4.350 -0.002 0.000 0.284 196 T C 0.886 175.493 174.700 -0.155 0.000 1.041 196 T CA -0.565 61.494 62.100 -0.068 0.000 1.007 196 T CB 0.667 69.579 68.868 0.074 0.000 1.220 196 T HN 0.340 nan 8.240 nan 0.000 0.552 197 Y N -0.301 119.963 120.300 -0.060 0.000 2.352 197 Y HA 0.017 4.567 4.550 -0.000 0.000 0.292 197 Y C 2.469 178.199 175.900 -0.284 0.000 1.136 197 Y CA 1.505 59.495 58.100 -0.184 0.000 1.227 197 Y CB -0.552 37.749 38.460 -0.266 0.000 0.991 197 Y HN 0.776 nan 8.280 nan 0.000 0.545 198 H N -1.359 117.789 119.070 0.130 0.000 2.563 198 H HA 0.064 4.618 4.556 -0.002 0.000 0.264 198 H C 1.313 176.676 175.328 0.058 0.000 0.957 198 H CA 0.944 57.041 56.048 0.081 0.000 1.173 198 H CB 0.052 29.849 29.762 0.059 0.000 1.420 198 H HN 0.511 nan 8.280 nan 0.000 0.551 199 N N -0.536 118.245 118.700 0.135 0.000 2.159 199 N HA -0.016 4.723 4.740 -0.002 0.000 0.217 199 N C 1.125 176.761 175.510 0.210 0.000 1.223 199 N CA 0.165 53.313 53.050 0.164 0.000 0.896 199 N CB 0.343 38.866 38.487 0.059 0.000 1.064 199 N HN 0.045 nan 8.380 nan 0.000 0.518 200 V N 1.839 121.805 119.914 0.086 0.000 2.427 200 V HA -0.164 3.956 4.120 -0.002 0.000 0.248 200 V C 2.273 178.381 176.094 0.022 0.000 1.051 200 V CA 1.743 64.063 62.300 0.032 0.000 1.048 200 V CB -0.440 31.345 31.823 -0.063 0.000 0.666 200 V HN 0.230 nan 8.190 nan 0.000 0.456 201 K N 0.070 120.488 120.400 0.030 0.000 2.044 201 K HA -0.196 4.123 4.320 -0.002 0.000 0.210 201 K C 2.244 178.854 176.600 0.015 0.000 1.049 201 K CA 1.662 57.961 56.287 0.019 0.000 0.927 201 K CB -0.526 31.991 32.500 0.029 0.000 0.713 201 K HN 0.564 nan 8.250 nan 0.000 0.443 202 A N 1.337 124.184 122.820 0.044 0.000 1.978 202 A HA -0.161 4.158 4.320 -0.002 0.000 0.220 202 A C 2.001 179.542 177.584 -0.073 0.000 1.170 202 A CA 1.291 53.337 52.037 0.016 0.000 0.636 202 A CB -0.383 18.669 19.000 0.087 0.000 0.810 202 A HN 0.144 nan 8.150 nan 0.000 0.448 203 I N -0.619 119.886 120.570 -0.108 0.000 2.480 203 I HA -0.101 4.068 4.170 -0.002 0.000 0.251 203 I C 2.854 178.918 176.117 -0.088 0.000 1.124 203 I CA 1.226 62.424 61.300 -0.169 0.000 1.444 203 I CB -1.482 36.402 38.000 -0.192 0.000 1.098 203 I HN 0.348 nan 8.210 nan 0.000 0.428 204 A N 1.021 123.809 122.820 -0.054 0.000 1.972 204 A HA -0.066 4.254 4.320 -0.002 0.000 0.219 204 A C 2.493 180.057 177.584 -0.033 0.000 1.169 204 A CA 1.631 53.644 52.037 -0.040 0.000 0.635 204 A CB -0.577 18.403 19.000 -0.032 0.000 0.810 204 A HN 0.383 nan 8.150 nan 0.000 0.446 205 A N -0.241 122.561 122.820 -0.030 0.000 2.067 205 A HA 0.128 4.447 4.320 -0.002 0.000 0.219 205 A C 1.025 178.594 177.584 -0.025 0.000 1.158 205 A CA 0.274 52.298 52.037 -0.022 0.000 0.661 205 A CB -0.595 18.397 19.000 -0.014 0.000 0.801 205 A HN 0.485 nan 8.150 nan 0.000 0.452 206 I N 1.078 121.626 120.570 -0.038 0.000 2.752 206 I HA -0.015 4.154 4.170 -0.002 0.000 0.286 206 I C -1.365 174.741 176.117 -0.019 0.000 1.180 206 I CA -1.210 60.070 61.300 -0.033 0.000 1.404 206 I CB 0.791 38.761 38.000 -0.050 0.000 1.389 206 I HN 0.124 nan 8.210 nan 0.000 0.549 207 P HA -0.210 nan 4.420 nan 0.000 0.216 207 P C 1.046 178.348 177.300 0.002 0.000 1.157 207 P CA 1.389 64.487 63.100 -0.004 0.000 0.880 207 P CB 0.198 31.896 31.700 -0.003 0.000 0.791 208 E N -1.505 118.696 120.200 0.002 0.000 2.265 208 E HA -0.075 4.274 4.350 -0.002 0.000 0.196 208 E C 0.583 177.199 176.600 0.028 0.000 0.996 208 E CA 0.578 56.983 56.400 0.008 0.000 0.832 208 E CB -0.725 28.975 29.700 0.000 0.000 0.756 208 E HN 0.198 nan 8.360 nan 0.000 0.491 209 M N 0.856 120.470 119.600 0.023 0.000 2.303 209 M HA -0.053 4.426 4.480 -0.002 0.000 0.350 209 M C 1.247 177.593 176.300 0.077 0.000 1.518 209 M CA 0.860 56.185 55.300 0.043 0.000 1.070 209 M CB 0.119 32.724 32.600 0.007 0.000 1.910 209 M HN 0.182 nan 8.290 nan 0.000 0.458 210 H N 2.173 121.259 119.070 0.026 0.000 2.361 210 H HA 0.236 4.791 4.556 -0.001 0.000 0.308 210 H C -0.207 175.142 175.328 0.034 0.000 1.053 210 H CA 0.891 56.971 56.048 0.054 0.000 1.377 210 H CB 0.953 30.798 29.762 0.138 0.000 1.434 210 H HN 0.743 nan 8.280 nan 0.000 0.548 211 E N 0.376 120.619 120.200 0.071 0.000 2.343 211 E HA 0.350 4.699 4.350 -0.002 0.000 0.278 211 E C -1.531 175.062 176.600 -0.012 0.000 0.910 211 E CA -0.546 55.828 56.400 -0.043 0.000 0.757 211 E CB 2.134 31.791 29.700 -0.072 0.000 1.218 211 E HN 0.195 nan 8.360 nan 0.000 0.435 212 L N 3.241 124.439 121.223 -0.043 0.000 2.307 212 L HA 0.512 4.851 4.340 -0.002 0.000 0.284 212 L C -0.332 176.511 176.870 -0.045 0.000 1.023 212 L CA -1.053 53.769 54.840 -0.029 0.000 0.810 212 L CB 1.431 43.466 42.059 -0.040 0.000 1.231 212 L HN 0.404 nan 8.230 nan 0.000 0.423 213 N N 4.773 123.456 118.700 -0.028 0.000 2.444 213 N HA 0.570 5.309 4.740 -0.002 0.000 0.262 213 N C -0.903 174.584 175.510 -0.038 0.000 0.974 213 N CA -0.194 52.828 53.050 -0.046 0.000 0.933 213 N CB 2.156 40.611 38.487 -0.054 0.000 1.137 213 N HN 0.462 nan 8.380 nan 0.000 0.498 214 I N 0.280 120.816 120.570 -0.057 0.000 2.533 214 I HA 0.436 4.605 4.170 -0.002 0.000 0.290 214 I C 0.946 177.029 176.117 -0.057 0.000 1.056 214 I CA -0.662 60.600 61.300 -0.063 0.000 1.057 214 I CB 2.301 40.240 38.000 -0.102 0.000 1.240 214 I HN 0.497 nan 8.210 nan 0.000 0.423 215 G N 2.534 111.315 108.800 -0.032 0.000 2.443 215 G HA2 -0.007 3.952 3.960 -0.002 0.000 0.188 215 G HA3 -0.007 3.952 3.960 -0.002 0.000 0.188 215 G C 1.230 176.166 174.900 0.060 0.000 1.654 215 G CA 0.171 45.259 45.100 -0.020 0.000 0.685 215 G HN 0.691 nan 8.290 nan 0.000 0.694 216 H N 1.133 120.240 119.070 0.061 0.000 2.325 216 H HA -0.202 4.353 4.556 -0.001 0.000 0.293 216 H C 2.663 178.056 175.328 0.108 0.000 1.106 216 H CA 2.045 58.208 56.048 0.191 0.000 1.247 216 H CB -0.042 29.856 29.762 0.227 0.000 1.359 216 H HN 0.293 nan 8.280 nan 0.000 0.488 217 A N 0.748 123.572 122.820 0.007 0.000 1.972 217 A HA -0.091 4.228 4.320 -0.002 0.000 0.219 217 A C 2.705 180.340 177.584 0.084 0.000 1.169 217 A CA 1.237 53.274 52.037 0.000 0.000 0.635 217 A CB -0.569 18.424 19.000 -0.012 0.000 0.810 217 A HN 0.455 nan 8.150 nan 0.000 0.446 218 I N -0.057 120.530 120.570 0.029 0.000 2.286 218 I HA -0.187 3.982 4.170 -0.002 0.000 0.245 218 I C 2.019 178.182 176.117 0.077 0.000 1.104 218 I CA 0.742 62.103 61.300 0.102 0.000 1.397 218 I CB -0.213 37.801 38.000 0.022 0.000 1.072 218 I HN 0.225 nan 8.210 nan 0.000 0.417 219 I N 0.963 121.544 120.570 0.018 0.000 2.286 219 I HA -0.168 4.001 4.170 -0.002 0.000 0.248 219 I C 2.710 178.805 176.117 -0.037 0.000 1.115 219 I CA 1.627 62.932 61.300 0.008 0.000 1.392 219 I CB -2.181 35.846 38.000 0.046 0.000 1.065 219 I HN 0.212 nan 8.210 nan 0.000 0.418 220 G N 0.811 109.536 108.800 -0.124 0.000 2.422 220 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.218 220 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.218 220 G C 1.887 176.761 174.900 -0.043 0.000 1.146 220 G CA 0.945 45.964 45.100 -0.135 0.000 0.769 220 G HN 0.264 nan 8.290 nan 0.000 0.547 221 R N 1.111 121.617 120.500 0.010 0.000 2.090 221 R HA 0.216 4.555 4.340 -0.002 0.000 0.228 221 R C 2.717 178.995 176.300 -0.037 0.000 1.110 221 R CA 1.664 57.738 56.100 -0.044 0.000 0.973 221 R CB -0.888 29.345 30.300 -0.112 0.000 0.869 221 R HN 0.205 nan 8.270 nan 0.000 0.440 222 A N 0.492 123.313 122.820 0.003 0.000 1.908 222 A HA -0.150 4.169 4.320 -0.002 0.000 0.218 222 A C 2.206 179.788 177.584 -0.002 0.000 1.181 222 A CA 1.993 54.033 52.037 0.005 0.000 0.627 222 A CB -1.092 17.923 19.000 0.024 0.000 0.818 222 A HN 0.345 nan 8.150 nan 0.000 0.445 223 V N -3.339 116.572 119.914 -0.005 0.000 2.867 223 V HA -0.206 3.913 4.120 -0.002 0.000 0.260 223 V C 2.033 178.122 176.094 -0.010 0.000 1.099 223 V CA 1.924 64.224 62.300 -0.001 0.000 1.122 223 V CB -0.849 30.974 31.823 0.001 0.000 0.708 223 V HN 0.420 nan 8.190 nan 0.000 0.490 224 M N 1.857 121.443 119.600 -0.022 0.000 2.398 224 M HA 0.075 4.554 4.480 -0.002 0.000 0.261 224 M C 2.368 178.649 176.300 -0.031 0.000 1.125 224 M CA 2.238 57.520 55.300 -0.029 0.000 1.183 224 M CB -1.364 31.210 32.600 -0.043 0.000 1.322 224 M HN 0.681 nan 8.290 nan 0.000 0.467 225 T N -2.043 112.486 114.554 -0.041 0.000 3.022 225 T HA 0.452 4.801 4.350 -0.002 0.000 0.250 225 T C 0.854 175.541 174.700 -0.021 0.000 1.060 225 T CA 0.545 62.621 62.100 -0.039 0.000 1.013 225 T CB 0.102 68.931 68.868 -0.065 0.000 0.982 225 T HN 0.590 nan 8.240 nan 0.000 0.508 226 G N 0.636 109.429 108.800 -0.011 0.000 2.784 226 G HA2 -0.092 3.867 3.960 -0.002 0.000 0.686 226 G HA3 -0.092 3.867 3.960 -0.002 0.000 0.686 226 G C 0.130 175.037 174.900 0.011 0.000 1.156 226 G CA -0.245 44.856 45.100 0.002 0.000 0.757 226 G HN 0.274 nan 8.290 nan 0.000 0.642 227 L N 0.940 122.177 121.223 0.023 0.000 2.042 227 L HA -0.105 4.234 4.340 -0.002 0.000 0.210 227 L C 3.054 179.945 176.870 0.035 0.000 1.076 227 L CA 2.655 57.515 54.840 0.033 0.000 0.749 227 L CB -0.261 41.821 42.059 0.038 0.000 0.893 227 L HN 0.882 nan 8.230 nan 0.000 0.432 228 K N -0.050 120.367 120.400 0.029 0.000 1.991 228 K HA -0.247 4.072 4.320 -0.002 0.000 0.212 228 K C 1.628 178.244 176.600 0.026 0.000 1.049 228 K CA 2.174 58.478 56.287 0.028 0.000 0.932 228 K CB -0.097 32.416 32.500 0.022 0.000 0.717 228 K HN 0.312 nan 8.250 nan 0.000 0.441 229 D N 0.225 120.634 120.400 0.015 0.000 2.144 229 D HA -0.123 4.517 4.640 -0.002 0.000 0.199 229 D C 1.792 178.106 176.300 0.024 0.000 0.984 229 D CA 1.214 55.219 54.000 0.008 0.000 0.834 229 D CB -0.220 40.571 40.800 -0.016 0.000 0.955 229 D HN 0.391 nan 8.370 nan 0.000 0.465 230 A N 0.694 123.535 122.820 0.036 0.000 1.877 230 A HA -0.148 4.171 4.320 -0.002 0.000 0.216 230 A C 2.549 180.247 177.584 0.191 0.000 1.186 230 A CA 1.285 53.386 52.037 0.106 0.000 0.620 230 A CB -0.756 18.307 19.000 0.106 0.000 0.822 230 A HN 0.150 nan 8.150 nan 0.000 0.443 231 V N -0.307 119.669 119.914 0.103 0.000 2.307 231 V HA -0.195 3.924 4.120 -0.002 0.000 0.245 231 V C 3.067 179.199 176.094 0.063 0.000 1.045 231 V CA 1.850 64.193 62.300 0.070 0.000 1.024 231 V CB -1.160 30.685 31.823 0.037 0.000 0.651 231 V HN 0.617 nan 8.190 nan 0.000 0.449 232 A N -0.701 122.152 122.820 0.055 0.000 1.908 232 A HA -0.222 4.097 4.320 -0.002 0.000 0.218 232 A C 2.223 179.842 177.584 0.058 0.000 1.181 232 A CA 1.718 53.780 52.037 0.041 0.000 0.627 232 A CB -0.430 18.587 19.000 0.028 0.000 0.818 232 A HN 0.509 nan 8.150 nan 0.000 0.445 233 E N -1.008 119.249 120.200 0.096 0.000 2.051 233 E HA -0.215 4.134 4.350 -0.002 0.000 0.192 233 E C 1.961 178.668 176.600 0.178 0.000 0.991 233 E CA 1.632 58.112 56.400 0.133 0.000 0.799 233 E CB -0.398 29.385 29.700 0.138 0.000 0.748 233 E HN 0.580 nan 8.360 nan 0.000 0.449 234 M N 1.275 121.001 119.600 0.209 0.000 2.080 234 M HA -0.178 4.301 4.480 -0.002 0.000 0.260 234 M C 2.012 178.298 176.300 -0.024 0.000 1.068 234 M CA 1.669 56.961 55.300 -0.013 0.000 1.109 234 M CB -0.242 32.249 32.600 -0.182 0.000 1.342 234 M HN -0.168 nan 8.290 nan 0.000 0.405 235 K N -0.232 120.167 120.400 -0.002 0.000 2.097 235 K HA -0.136 4.183 4.320 -0.002 0.000 0.206 235 K C 2.210 178.808 176.600 -0.004 0.000 1.049 235 K CA 1.668 57.947 56.287 -0.013 0.000 0.933 235 K CB -0.415 32.081 32.500 -0.008 0.000 0.717 235 K HN 0.426 nan 8.250 nan 0.000 0.442 236 R N 0.100 120.608 120.500 0.014 0.000 2.081 236 R HA -0.081 4.258 4.340 -0.002 0.000 0.235 236 R C 2.139 178.444 176.300 0.009 0.000 1.131 236 R CA 1.581 57.689 56.100 0.013 0.000 0.960 236 R CB -0.325 29.988 30.300 0.021 0.000 0.856 236 R HN 0.218 nan 8.270 nan 0.000 0.436 237 L N 0.128 121.360 121.223 0.015 0.000 2.046 237 L HA -0.209 4.130 4.340 -0.002 0.000 0.208 237 L C 2.662 179.527 176.870 -0.008 0.000 1.077 237 L CA 1.502 56.346 54.840 0.007 0.000 0.747 237 L CB -0.345 41.720 42.059 0.010 0.000 0.896 237 L HN 0.302 nan 8.230 nan 0.000 0.432 238 M N -0.617 118.970 119.600 -0.022 0.000 2.086 238 M HA -0.220 4.259 4.480 -0.002 0.000 0.261 238 M C 2.264 178.551 176.300 -0.022 0.000 1.067 238 M CA 1.765 57.047 55.300 -0.029 0.000 1.116 238 M CB -0.339 32.236 32.600 -0.043 0.000 1.348 238 M HN 0.206 nan 8.290 nan 0.000 0.407 239 L N -0.490 120.722 121.223 -0.017 0.000 2.141 239 L HA -0.180 4.159 4.340 -0.002 0.000 0.209 239 L C 2.197 179.062 176.870 -0.008 0.000 1.094 239 L CA 1.218 56.049 54.840 -0.014 0.000 0.763 239 L CB -0.683 41.369 42.059 -0.012 0.000 0.908 239 L HN 0.376 nan 8.230 nan 0.000 0.437 240 E N 0.278 120.476 120.200 -0.004 0.000 2.072 240 E HA -0.192 4.157 4.350 -0.002 0.000 0.191 240 E C 2.340 178.940 176.600 -0.000 0.000 0.985 240 E CA 1.095 57.495 56.400 0.000 0.000 0.801 240 E CB -0.102 29.600 29.700 0.005 0.000 0.750 240 E HN 0.475 nan 8.360 nan 0.000 0.452 241 A N 1.512 124.330 122.820 -0.003 0.000 1.883 241 A HA -0.201 4.118 4.320 -0.002 0.000 0.217 241 A C 2.062 179.643 177.584 -0.005 0.000 1.186 241 A CA 1.254 53.289 52.037 -0.002 0.000 0.624 241 A CB -0.334 18.662 19.000 -0.007 0.000 0.822 241 A HN 0.029 nan 8.150 nan 0.000 0.444 242 R N -0.008 120.487 120.500 -0.009 0.000 2.148 242 R HA -0.032 4.307 4.340 -0.002 0.000 0.227 242 R C 1.392 177.689 176.300 -0.005 0.000 1.103 242 R CA 0.723 56.817 56.100 -0.009 0.000 0.983 242 R CB -1.106 29.186 30.300 -0.014 0.000 0.874 242 R HN 0.501 nan 8.270 nan 0.000 0.451 243 G N 0.000 108.798 108.800 -0.004 0.000 5.446 243 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 243 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 243 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 243 G HN 0.000 nan 8.290 nan 0.000 0.925