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 3lt5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSRILAVHAS PRGERSQSRR LAEVFLAAYR EAHPQARVAR REVGRVPLPA DATA SEQUENCE VTEAFVAAAF HPQPEQRSLA MQADLALSDQ LVGELFDSDL LVISTPMYNF DATA SEQUENCE SVPSGLKAWI DQIVRLGVTF DFVLDNGVAQ YRPLLRGKRA LIVTSRGGHG DATA SEQUENCE FGPGGENQAM NHADPWLRTA LGFIGIDEVT VVAAEGEESG XXSFEDSCDE DATA SEQUENCE AEQRLLALAR SA 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 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 S N 1.004 116.731 115.700 0.044 0.000 2.482 2 S HA 0.813 5.280 4.470 -0.004 0.000 0.303 2 S C 0.019 174.640 174.600 0.036 0.000 1.091 2 S CA -0.786 57.438 58.200 0.040 0.000 1.057 2 S CB 1.596 64.806 63.200 0.016 0.000 1.031 2 S HN 0.760 nan 8.310 nan 0.000 0.485 3 R N 2.012 122.519 120.500 0.012 0.000 2.265 3 R HA 0.485 4.822 4.340 -0.004 0.000 0.314 3 R C -0.625 175.658 176.300 -0.028 0.000 1.053 3 R CA -0.080 56.026 56.100 0.010 0.000 0.931 3 R CB 0.468 30.781 30.300 0.022 0.000 1.024 3 R HN 0.513 nan 8.270 nan 0.000 0.457 4 I N 3.909 124.456 120.570 -0.038 0.000 2.404 4 I HA 0.218 4.385 4.170 -0.004 0.000 0.293 4 I C -0.753 175.339 176.117 -0.042 0.000 0.992 4 I CA -1.177 60.079 61.300 -0.073 0.000 1.149 4 I CB 1.782 39.705 38.000 -0.128 0.000 1.315 4 I HN 0.315 nan 8.210 nan 0.000 0.446 5 L N 7.009 128.201 121.223 -0.051 0.000 2.276 5 L HA 0.668 5.005 4.340 -0.004 0.000 0.286 5 L C -0.193 176.602 176.870 -0.125 0.000 1.024 5 L CA -0.184 54.623 54.840 -0.054 0.000 0.826 5 L CB 1.054 43.108 42.059 -0.008 0.000 1.211 5 L HN 0.652 nan 8.230 nan 0.000 0.422 6 A N 5.447 128.171 122.820 -0.161 0.000 2.249 6 A HA 0.695 5.013 4.320 -0.004 0.000 0.314 6 A C -0.924 176.401 177.584 -0.432 0.000 1.290 6 A CA -0.509 51.348 52.037 -0.300 0.000 0.893 6 A CB 0.815 19.651 19.000 -0.272 0.000 1.165 6 A HN 0.494 nan 8.150 nan 0.000 0.530 7 V N 5.389 124.985 119.914 -0.530 0.000 2.328 7 V HA 0.266 4.383 4.120 -0.004 0.000 0.278 7 V C -0.441 175.330 176.094 -0.539 0.000 1.021 7 V CA -0.537 61.410 62.300 -0.588 0.000 0.838 7 V CB 0.696 31.998 31.823 -0.869 0.000 0.999 7 V HN 0.844 nan 8.190 nan 0.000 0.447 8 H N 4.029 122.964 119.070 -0.225 0.000 2.519 8 H HA 0.493 5.046 4.556 -0.005 0.000 0.316 8 H C 0.576 175.806 175.328 -0.164 0.000 1.065 8 H CA -0.056 55.895 56.048 -0.163 0.000 1.264 8 H CB 2.063 31.761 29.762 -0.106 0.000 1.413 8 H HN 0.676 nan 8.280 nan 0.000 0.465 9 A N 3.111 125.901 122.820 -0.051 0.000 2.288 9 A HA 0.028 4.345 4.320 -0.004 0.000 0.216 9 A C 1.230 178.745 177.584 -0.115 0.000 1.199 9 A CA -0.058 51.921 52.037 -0.097 0.000 0.891 9 A CB 0.386 19.309 19.000 -0.127 0.000 0.923 9 A HN 0.500 nan 8.150 nan 0.000 0.500 10 S N 0.773 116.416 115.700 -0.095 0.000 2.549 10 S HA 0.318 4.785 4.470 -0.004 0.000 0.279 10 S C -1.575 172.999 174.600 -0.044 0.000 1.321 10 S CA -1.118 57.018 58.200 -0.107 0.000 1.054 10 S CB 0.872 64.026 63.200 -0.076 0.000 0.899 10 S HN 0.154 nan 8.310 nan 0.000 0.497 11 P HA 0.038 nan 4.420 nan 0.000 0.229 11 P C -0.082 177.228 177.300 0.017 0.000 1.160 11 P CA 0.676 63.793 63.100 0.027 0.000 0.777 11 P CB 0.151 31.901 31.700 0.082 0.000 0.814 12 R N -0.319 120.191 120.500 0.016 0.000 2.531 12 R HA 0.449 4.786 4.340 -0.004 0.000 0.273 12 R C 1.339 177.626 176.300 -0.021 0.000 1.070 12 R CA -0.023 56.080 56.100 0.005 0.000 1.112 12 R CB 0.430 30.739 30.300 0.016 0.000 1.049 12 R HN 0.070 nan 8.270 nan 0.000 0.508 13 G N 0.413 109.199 108.800 -0.023 0.000 2.992 13 G HA2 0.008 3.966 3.960 -0.004 0.000 0.195 13 G HA3 0.008 3.966 3.960 -0.004 0.000 0.195 13 G C 1.232 176.108 174.900 -0.041 0.000 2.032 13 G CA 0.583 45.658 45.100 -0.041 0.000 0.831 13 G HN 0.631 nan 8.290 nan 0.000 0.647 14 E N 0.516 120.699 120.200 -0.028 0.000 2.160 14 E HA -0.139 4.208 4.350 -0.004 0.000 0.195 14 E C 2.316 178.912 176.600 -0.006 0.000 0.991 14 E CA 1.592 57.980 56.400 -0.019 0.000 0.810 14 E CB -0.530 29.163 29.700 -0.012 0.000 0.742 14 E HN 0.497 nan 8.360 nan 0.000 0.466 15 R N 0.299 120.798 120.500 -0.002 0.000 2.307 15 R HA 0.086 4.424 4.340 -0.004 0.000 0.199 15 R C 1.296 177.606 176.300 0.017 0.000 1.000 15 R CA 0.538 56.644 56.100 0.011 0.000 1.023 15 R CB -0.100 30.205 30.300 0.008 0.000 0.908 15 R HN 0.273 nan 8.270 nan 0.000 0.473 16 S N 0.878 116.581 115.700 0.004 0.000 2.488 16 S HA 0.011 4.478 4.470 -0.004 0.000 0.278 16 S C 1.127 175.743 174.600 0.026 0.000 1.259 16 S CA -0.565 57.639 58.200 0.007 0.000 1.061 16 S CB 0.983 64.171 63.200 -0.021 0.000 0.910 16 S HN 0.130 nan 8.310 nan 0.000 0.491 17 Q N 3.334 123.169 119.800 0.059 0.000 2.137 17 Q HA -0.057 4.280 4.340 -0.004 0.000 0.198 17 Q C 2.470 178.505 176.000 0.058 0.000 0.960 17 Q CA 1.711 57.570 55.803 0.094 0.000 0.847 17 Q CB -0.794 28.071 28.738 0.211 0.000 0.915 17 Q HN 0.952 nan 8.270 nan 0.000 0.448 18 S N 0.630 116.353 115.700 0.039 0.000 2.383 18 S HA -0.142 4.325 4.470 -0.004 0.000 0.227 18 S C 2.009 176.633 174.600 0.041 0.000 1.026 18 S CA 0.988 59.202 58.200 0.023 0.000 0.981 18 S CB -0.203 62.992 63.200 -0.008 0.000 0.818 18 S HN 0.270 nan 8.310 nan 0.000 0.472 19 R N 1.382 121.898 120.500 0.027 0.000 2.066 19 R HA 0.017 4.355 4.340 -0.004 0.000 0.232 19 R C 2.751 179.052 176.300 0.002 0.000 1.131 19 R CA 1.236 57.337 56.100 0.003 0.000 0.955 19 R CB -0.344 29.877 30.300 -0.132 0.000 0.851 19 R HN 0.498 nan 8.270 nan 0.000 0.432 20 R N 0.500 121.001 120.500 0.002 0.000 2.091 20 R HA -0.126 4.211 4.340 -0.004 0.000 0.238 20 R C 2.264 178.588 176.300 0.040 0.000 1.136 20 R CA 1.598 57.707 56.100 0.015 0.000 0.959 20 R CB -0.251 30.060 30.300 0.018 0.000 0.856 20 R HN 0.290 nan 8.270 nan 0.000 0.437 21 L N -0.196 121.054 121.223 0.045 0.000 2.156 21 L HA -0.037 4.301 4.340 -0.004 0.000 0.208 21 L C 2.626 179.551 176.870 0.092 0.000 1.095 21 L CA 0.999 55.870 54.840 0.052 0.000 0.770 21 L CB -0.378 41.697 42.059 0.027 0.000 0.914 21 L HN 0.288 nan 8.230 nan 0.000 0.439 22 A N -0.466 122.415 122.820 0.103 0.000 1.929 22 A HA -0.138 4.180 4.320 -0.004 0.000 0.216 22 A C 2.170 179.887 177.584 0.222 0.000 1.176 22 A CA 1.116 53.241 52.037 0.147 0.000 0.628 22 A CB -0.208 18.878 19.000 0.143 0.000 0.816 22 A HN 0.295 nan 8.150 nan 0.000 0.444 23 E N -0.038 120.266 120.200 0.173 0.000 2.208 23 E HA -0.071 4.276 4.350 -0.004 0.000 0.193 23 E C 2.146 178.816 176.600 0.117 0.000 0.988 23 E CA 0.954 57.437 56.400 0.139 0.000 0.828 23 E CB -0.435 29.305 29.700 0.067 0.000 0.763 23 E HN 0.401 nan 8.360 nan 0.000 0.478 24 V N 1.307 121.290 119.914 0.115 0.000 2.261 24 V HA -0.251 3.867 4.120 -0.004 0.000 0.246 24 V C 2.155 178.329 176.094 0.133 0.000 1.047 24 V CA 1.883 64.242 62.300 0.099 0.000 1.015 24 V CB -0.647 31.228 31.823 0.086 0.000 0.642 24 V HN 0.167 nan 8.190 nan 0.000 0.446 25 F N 0.367 120.344 119.950 0.044 0.000 2.091 25 F HA -0.237 4.288 4.527 -0.004 0.000 0.299 25 F C 2.093 177.950 175.800 0.095 0.000 1.103 25 F CA 1.876 59.912 58.000 0.060 0.000 1.228 25 F CB -0.308 38.710 39.000 0.030 0.000 0.984 25 F HN 0.022 nan 8.300 nan 0.000 0.477 26 L N -0.254 121.058 121.223 0.148 0.000 2.083 26 L HA -0.191 4.146 4.340 -0.004 0.000 0.209 26 L C 2.746 179.628 176.870 0.020 0.000 1.083 26 L CA 1.190 56.067 54.840 0.061 0.000 0.752 26 L CB -1.112 41.036 42.059 0.148 0.000 0.899 26 L HN 0.287 nan 8.230 nan 0.000 0.433 27 A N -0.323 122.513 122.820 0.027 0.000 1.970 27 A HA -0.006 4.311 4.320 -0.004 0.000 0.216 27 A C 2.498 180.070 177.584 -0.020 0.000 1.170 27 A CA 1.282 53.328 52.037 0.014 0.000 0.645 27 A CB -0.467 18.545 19.000 0.020 0.000 0.816 27 A HN 0.371 nan 8.150 nan 0.000 0.447 28 A N -1.377 121.413 122.820 -0.050 0.000 1.898 28 A HA -0.100 4.217 4.320 -0.004 0.000 0.216 28 A C 2.109 179.623 177.584 -0.116 0.000 1.181 28 A CA 1.548 53.536 52.037 -0.081 0.000 0.620 28 A CB -0.835 18.120 19.000 -0.075 0.000 0.819 28 A HN 0.643 nan 8.150 nan 0.000 0.442 29 Y N 0.568 120.680 120.300 -0.315 0.000 2.207 29 Y HA -0.250 4.297 4.550 -0.004 0.000 0.287 29 Y C 2.491 178.380 175.900 -0.018 0.000 1.156 29 Y CA 2.332 60.297 58.100 -0.225 0.000 1.182 29 Y CB -0.155 38.029 38.460 -0.458 0.000 0.979 29 Y HN 0.328 nan 8.280 nan 0.000 0.521 30 R N 0.954 121.483 120.500 0.048 0.000 2.115 30 R HA -0.128 4.210 4.340 -0.004 0.000 0.230 30 R C 1.880 178.142 176.300 -0.064 0.000 1.111 30 R CA 2.037 58.153 56.100 0.028 0.000 0.976 30 R CB -0.461 29.867 30.300 0.046 0.000 0.870 30 R HN 0.472 nan 8.270 nan 0.000 0.445 31 E N -0.530 119.611 120.200 -0.098 0.000 2.106 31 E HA -0.108 4.239 4.350 -0.004 0.000 0.192 31 E C 1.730 178.200 176.600 -0.216 0.000 0.984 31 E CA 1.199 57.525 56.400 -0.124 0.000 0.806 31 E CB -0.093 29.546 29.700 -0.102 0.000 0.750 31 E HN 0.498 nan 8.360 nan 0.000 0.458 32 A N 0.733 123.341 122.820 -0.354 0.000 2.072 32 A HA -0.054 4.264 4.320 -0.004 0.000 0.216 32 A C 0.629 177.659 177.584 -0.923 0.000 1.156 32 A CA 0.603 52.254 52.037 -0.644 0.000 0.701 32 A CB 0.069 18.591 19.000 -0.796 0.000 0.816 32 A HN 0.217 nan 8.150 nan 0.000 0.458 33 H N -1.483 117.401 119.070 -0.310 0.000 2.429 33 H HA 0.204 4.757 4.556 -0.004 0.000 0.231 33 H C -2.337 172.915 175.328 -0.126 0.000 1.416 33 H CA -1.489 54.408 56.048 -0.252 0.000 1.443 33 H CB 0.498 30.010 29.762 -0.415 0.000 1.591 33 H HN 0.205 nan 8.280 nan 0.000 0.507 34 P HA -0.150 nan 4.420 nan 0.000 0.218 34 P C 1.633 178.949 177.300 0.025 0.000 1.146 34 P CA 1.560 64.655 63.100 -0.008 0.000 0.813 34 P CB 0.320 32.004 31.700 -0.027 0.000 0.778 35 Q N -1.364 118.460 119.800 0.040 0.000 2.247 35 Q HA 0.548 4.886 4.340 -0.004 0.000 0.204 35 Q C 0.993 177.033 176.000 0.067 0.000 0.872 35 Q CA 0.366 56.196 55.803 0.045 0.000 0.951 35 Q CB -0.689 28.070 28.738 0.035 0.000 1.099 35 Q HN 0.331 nan 8.270 nan 0.000 0.501 36 A N 0.424 123.304 122.820 0.100 0.000 2.371 36 A HA 0.697 5.015 4.320 -0.004 0.000 0.257 36 A C 0.657 178.305 177.584 0.107 0.000 1.089 36 A CA 0.250 52.365 52.037 0.130 0.000 0.794 36 A CB 0.023 19.172 19.000 0.249 0.000 1.029 36 A HN 0.988 nan 8.150 nan 0.000 0.488 37 R N 1.228 121.778 120.500 0.084 0.000 2.254 37 R HA 0.573 4.911 4.340 -0.004 0.000 0.318 37 R C -0.860 175.472 176.300 0.053 0.000 1.031 37 R CA -0.333 55.804 56.100 0.061 0.000 0.905 37 R CB 0.446 30.774 30.300 0.047 0.000 1.050 37 R HN 0.901 nan 8.270 nan 0.000 0.456 38 V N 2.093 122.038 119.914 0.050 0.000 2.378 38 V HA 0.710 4.828 4.120 -0.004 0.000 0.288 38 V C 0.202 176.313 176.094 0.029 0.000 1.016 38 V CA -0.942 61.379 62.300 0.035 0.000 0.840 38 V CB 1.448 33.301 31.823 0.049 0.000 0.994 38 V HN 1.113 nan 8.190 nan 0.000 0.431 39 A N 6.110 128.939 122.820 0.016 0.000 2.292 39 A HA 0.813 5.131 4.320 -0.004 0.000 0.319 39 A C -0.060 177.523 177.584 -0.001 0.000 1.206 39 A CA -0.673 51.375 52.037 0.018 0.000 0.835 39 A CB 0.728 19.744 19.000 0.026 0.000 1.164 39 A HN 0.816 nan 8.150 nan 0.000 0.505 40 R N 0.949 121.457 120.500 0.013 0.000 2.387 40 R HA 0.528 4.865 4.340 -0.004 0.000 0.314 40 R C -0.641 175.659 176.300 -0.000 0.000 0.958 40 R CA -0.817 55.286 56.100 0.006 0.000 0.846 40 R CB 1.744 32.092 30.300 0.080 0.000 1.147 40 R HN 0.628 nan 8.270 nan 0.000 0.447 41 R N 2.143 122.607 120.500 -0.061 0.000 2.388 41 R HA 0.153 4.491 4.340 -0.004 0.000 0.314 41 R C -1.111 175.137 176.300 -0.087 0.000 0.959 41 R CA -0.724 55.339 56.100 -0.063 0.000 0.851 41 R CB 0.837 31.079 30.300 -0.096 0.000 1.168 41 R HN 0.399 nan 8.270 nan 0.000 0.472 42 E N 3.211 123.402 120.200 -0.014 0.000 2.223 42 E HA 0.137 4.484 4.350 -0.004 0.000 0.282 42 E C 0.143 176.728 176.600 -0.025 0.000 1.046 42 E CA 0.003 56.402 56.400 -0.001 0.000 0.857 42 E CB 1.065 30.779 29.700 0.023 0.000 1.055 42 E HN 0.452 nan 8.360 nan 0.000 0.409 43 V N 1.812 121.693 119.914 -0.055 0.000 3.432 43 V HA 0.508 4.626 4.120 -0.004 0.000 0.298 43 V C 0.910 176.995 176.094 -0.014 0.000 1.464 43 V CA 0.728 63.009 62.300 -0.032 0.000 1.046 43 V CB 0.726 32.510 31.823 -0.065 0.000 0.887 43 V HN 0.515 nan 8.190 nan 0.000 0.441 44 G N 1.020 109.811 108.800 -0.016 0.000 2.662 44 G HA2 0.107 4.064 3.960 -0.004 0.000 0.207 44 G HA3 0.107 4.064 3.960 -0.004 0.000 0.207 44 G C 1.525 176.427 174.900 0.004 0.000 1.154 44 G CA 0.146 45.238 45.100 -0.014 0.000 0.837 44 G HN 0.409 nan 8.290 nan 0.000 0.580 45 R N -0.091 120.411 120.500 0.002 0.000 2.297 45 R HA 0.230 4.568 4.340 -0.004 0.000 0.197 45 R C 0.147 176.453 176.300 0.011 0.000 0.943 45 R CA 0.211 56.314 56.100 0.005 0.000 1.038 45 R CB 0.512 30.809 30.300 -0.004 0.000 0.957 45 R HN 0.367 nan 8.270 nan 0.000 0.484 46 V N -1.320 118.603 119.914 0.015 0.000 2.735 46 V HA 0.552 4.670 4.120 -0.004 0.000 0.310 46 V C -2.799 173.311 176.094 0.027 0.000 1.061 46 V CA -3.259 59.053 62.300 0.021 0.000 0.913 46 V CB 2.051 33.889 31.823 0.023 0.000 1.005 46 V HN -0.154 nan 8.190 nan 0.000 0.428 47 P HA 0.395 nan 4.420 nan 0.000 0.268 47 P C -1.008 176.316 177.300 0.040 0.000 1.204 47 P CA -0.016 63.102 63.100 0.030 0.000 0.768 47 P CB 0.592 32.307 31.700 0.025 0.000 0.842 48 L N 6.152 127.402 121.223 0.046 0.000 2.333 48 L HA 0.491 4.828 4.340 -0.004 0.000 0.280 48 L C -2.241 174.649 176.870 0.033 0.000 1.004 48 L CA -2.190 52.685 54.840 0.058 0.000 0.820 48 L CB 1.042 43.161 42.059 0.099 0.000 1.247 48 L HN 0.274 nan 8.230 nan 0.000 0.416 49 P HA 0.218 nan 4.420 nan 0.000 0.265 49 P C -0.776 176.499 177.300 -0.042 0.000 1.193 49 P CA -0.189 62.908 63.100 -0.005 0.000 0.765 49 P CB 0.547 32.247 31.700 -0.001 0.000 0.823 50 A N 3.212 126.006 122.820 -0.043 0.000 2.366 50 A HA 0.224 4.541 4.320 -0.004 0.000 0.249 50 A C 0.147 177.652 177.584 -0.132 0.000 1.084 50 A CA -0.519 51.474 52.037 -0.072 0.000 0.794 50 A CB 0.136 19.111 19.000 -0.041 0.000 1.034 50 A HN 0.417 nan 8.150 nan 0.000 0.491 51 V N 2.176 121.969 119.914 -0.202 0.000 2.540 51 V HA 0.240 4.357 4.120 -0.004 0.000 0.297 51 V C 1.159 177.223 176.094 -0.049 0.000 1.024 51 V CA 0.956 63.086 62.300 -0.282 0.000 1.105 51 V CB 0.261 31.916 31.823 -0.280 0.000 0.938 51 V HN 1.138 nan 8.190 nan 0.000 0.482 52 T N 0.945 115.531 114.554 0.054 0.000 2.948 52 T HA 0.379 4.727 4.350 -0.004 0.000 0.285 52 T C 0.930 175.740 174.700 0.183 0.000 1.019 52 T CA -0.353 61.813 62.100 0.110 0.000 1.013 52 T CB 1.603 70.536 68.868 0.108 0.000 1.117 52 T HN 0.657 nan 8.240 nan 0.000 0.533 53 E N 0.299 120.577 120.200 0.129 0.000 2.110 53 E HA -0.110 4.238 4.350 -0.004 0.000 0.193 53 E C 2.230 178.919 176.600 0.148 0.000 0.988 53 E CA 1.188 57.664 56.400 0.128 0.000 0.804 53 E CB -0.579 29.168 29.700 0.078 0.000 0.745 53 E HN 0.765 nan 8.360 nan 0.000 0.458 54 A N 0.492 123.397 122.820 0.142 0.000 1.933 54 A HA -0.178 4.139 4.320 -0.004 0.000 0.218 54 A C 1.994 179.682 177.584 0.174 0.000 1.175 54 A CA 1.299 53.417 52.037 0.134 0.000 0.628 54 A CB -0.894 18.173 19.000 0.112 0.000 0.814 54 A HN 0.538 nan 8.150 nan 0.000 0.444 55 F N 0.899 120.896 119.950 0.078 0.000 2.069 55 F HA -0.195 4.330 4.527 -0.004 0.000 0.298 55 F C 2.228 178.112 175.800 0.141 0.000 1.113 55 F CA 2.181 60.234 58.000 0.089 0.000 1.214 55 F CB -0.337 38.711 39.000 0.080 0.000 0.978 55 F HN 0.040 nan 8.300 nan 0.000 0.474 56 V N 0.830 120.948 119.914 0.340 0.000 2.287 56 V HA -0.351 3.767 4.120 -0.004 0.000 0.248 56 V C 2.781 179.025 176.094 0.250 0.000 1.053 56 V CA 1.928 64.432 62.300 0.340 0.000 1.027 56 V CB -1.804 30.185 31.823 0.276 0.000 0.646 56 V HN 0.513 nan 8.190 nan 0.000 0.447 57 A N -0.197 122.712 122.820 0.148 0.000 1.940 57 A HA -0.114 4.203 4.320 -0.004 0.000 0.219 57 A C 2.351 180.001 177.584 0.110 0.000 1.176 57 A CA 2.334 54.439 52.037 0.114 0.000 0.631 57 A CB -0.630 18.421 19.000 0.084 0.000 0.814 57 A HN 0.605 nan 8.150 nan 0.000 0.446 58 A N -0.645 122.195 122.820 0.033 0.000 1.903 58 A HA 0.399 4.716 4.320 -0.004 0.000 0.213 58 A C 2.451 179.966 177.584 -0.114 0.000 1.185 58 A CA 1.425 53.456 52.037 -0.011 0.000 0.628 58 A CB -0.903 18.058 19.000 -0.065 0.000 0.830 58 A HN 0.988 nan 8.150 nan 0.000 0.446 59 A N -1.337 121.286 122.820 -0.328 0.000 1.972 59 A HA 0.076 4.393 4.320 -0.004 0.000 0.219 59 A C 1.399 178.705 177.584 -0.463 0.000 1.169 59 A CA 1.181 52.897 52.037 -0.535 0.000 0.635 59 A CB -0.567 17.862 19.000 -0.951 0.000 0.810 59 A HN 0.465 nan 8.150 nan 0.000 0.446 60 F N -1.114 118.812 119.950 -0.040 0.000 2.647 60 F HA 0.199 4.723 4.527 -0.005 0.000 0.300 60 F C 0.849 176.687 175.800 0.063 0.000 1.106 60 F CA -0.719 57.301 58.000 0.034 0.000 1.313 60 F CB -0.010 39.016 39.000 0.043 0.000 1.007 60 F HN 0.231 nan 8.300 nan 0.000 0.536 61 H N 3.194 122.309 119.070 0.075 0.000 3.070 61 H HA 0.019 4.573 4.556 -0.005 0.000 0.313 61 H C -1.616 173.742 175.328 0.049 0.000 0.997 61 H CA -1.155 54.923 56.048 0.050 0.000 1.438 61 H CB 1.272 31.034 29.762 -0.001 0.000 1.455 61 H HN 0.048 nan 8.280 nan 0.000 0.575 62 P HA -0.114 nan 4.420 nan 0.000 0.216 62 P C -0.365 177.052 177.300 0.196 0.000 1.150 62 P CA 1.414 64.593 63.100 0.131 0.000 0.837 62 P CB 0.352 32.071 31.700 0.030 0.000 0.786 63 Q N -1.425 118.619 119.800 0.407 0.000 2.674 63 Q HA 0.211 4.548 4.340 -0.004 0.000 0.249 63 Q C -2.102 173.908 176.000 0.016 0.000 1.011 63 Q CA -1.630 54.296 55.803 0.205 0.000 0.734 63 Q CB 1.366 30.201 28.738 0.162 0.000 1.201 63 Q HN 0.077 nan 8.270 nan 0.000 0.498 64 P HA -0.224 nan 4.420 nan 0.000 0.220 64 P C 0.989 178.147 177.300 -0.237 0.000 1.148 64 P CA 1.046 64.026 63.100 -0.201 0.000 0.803 64 P CB 0.352 31.985 31.700 -0.111 0.000 0.782 65 E N 0.475 120.583 120.200 -0.153 0.000 2.478 65 E HA -0.175 4.173 4.350 -0.004 0.000 0.198 65 E C 1.160 177.677 176.600 -0.138 0.000 1.046 65 E CA 0.999 57.325 56.400 -0.124 0.000 0.870 65 E CB -0.753 28.900 29.700 -0.079 0.000 0.818 65 E HN 0.396 nan 8.360 nan 0.000 0.527 66 Q N 0.537 120.214 119.800 -0.204 0.000 2.319 66 Q HA 0.189 4.527 4.340 -0.004 0.000 0.202 66 Q C 0.013 175.864 176.000 -0.248 0.000 0.896 66 Q CA -0.317 55.385 55.803 -0.169 0.000 0.942 66 Q CB 0.397 29.103 28.738 -0.053 0.000 1.083 66 Q HN 0.115 nan 8.270 nan 0.000 0.510 67 R N 1.963 122.232 120.500 -0.384 0.000 2.537 67 R HA 0.008 4.345 4.340 -0.004 0.000 0.281 67 R C 0.468 176.701 176.300 -0.112 0.000 0.988 67 R CA 0.065 56.001 56.100 -0.274 0.000 1.077 67 R CB 0.251 30.410 30.300 -0.234 0.000 0.932 67 R HN 0.148 nan 8.270 nan 0.000 0.409 68 S N 2.692 118.365 115.700 -0.045 0.000 2.587 68 S HA 0.015 4.483 4.470 -0.004 0.000 0.260 68 S C 1.514 176.102 174.600 -0.021 0.000 1.353 68 S CA -0.693 57.496 58.200 -0.018 0.000 0.995 68 S CB 0.570 63.776 63.200 0.009 0.000 0.912 68 S HN 0.581 nan 8.310 nan 0.000 0.568 69 L N 0.922 122.138 121.223 -0.013 0.000 2.079 69 L HA -0.133 4.205 4.340 -0.004 0.000 0.210 69 L C 3.022 179.892 176.870 0.000 0.000 1.081 69 L CA 1.629 56.464 54.840 -0.009 0.000 0.752 69 L CB -1.122 40.934 42.059 -0.005 0.000 0.896 69 L HN 0.950 nan 8.230 nan 0.000 0.433 70 A N -0.370 122.455 122.820 0.008 0.000 1.902 70 A HA -0.260 4.057 4.320 -0.004 0.000 0.217 70 A C 2.318 179.915 177.584 0.022 0.000 1.181 70 A CA 1.830 53.878 52.037 0.019 0.000 0.623 70 A CB -0.493 18.521 19.000 0.024 0.000 0.818 70 A HN 0.333 nan 8.150 nan 0.000 0.443 71 M N -0.906 118.704 119.600 0.017 0.000 2.108 71 M HA -0.259 4.218 4.480 -0.004 0.000 0.261 71 M C 2.452 178.749 176.300 -0.005 0.000 1.066 71 M CA 1.857 57.165 55.300 0.014 0.000 1.107 71 M CB -0.342 32.264 32.600 0.010 0.000 1.356 71 M HN 0.536 nan 8.290 nan 0.000 0.406 72 Q N -0.462 119.328 119.800 -0.016 0.000 2.119 72 Q HA -0.115 4.222 4.340 -0.004 0.000 0.201 72 Q C 2.167 178.170 176.000 0.004 0.000 0.972 72 Q CA 1.538 57.328 55.803 -0.021 0.000 0.847 72 Q CB -0.314 28.407 28.738 -0.029 0.000 0.903 72 Q HN 0.587 nan 8.270 nan 0.000 0.433 73 A N 1.681 124.510 122.820 0.015 0.000 1.940 73 A HA -0.243 4.075 4.320 -0.004 0.000 0.219 73 A C 1.551 179.166 177.584 0.052 0.000 1.176 73 A CA 1.834 53.890 52.037 0.031 0.000 0.631 73 A CB -0.470 18.547 19.000 0.029 0.000 0.814 73 A HN 0.257 nan 8.150 nan 0.000 0.446 74 D N -0.128 120.308 120.400 0.059 0.000 2.218 74 D HA -0.088 4.549 4.640 -0.004 0.000 0.204 74 D C 1.552 177.936 176.300 0.141 0.000 0.976 74 D CA 0.986 55.047 54.000 0.102 0.000 0.853 74 D CB -0.192 40.666 40.800 0.097 0.000 0.939 74 D HN 0.502 nan 8.370 nan 0.000 0.481 75 L N 0.024 121.290 121.223 0.072 0.000 2.607 75 L HA 0.249 4.587 4.340 -0.004 0.000 0.228 75 L C 2.228 179.146 176.870 0.079 0.000 1.123 75 L CA -0.090 54.794 54.840 0.072 0.000 0.890 75 L CB 0.032 42.067 42.059 -0.039 0.000 1.103 75 L HN -0.102 nan 8.230 nan 0.000 0.468 76 A N 0.930 123.790 122.820 0.067 0.000 1.883 76 A HA -0.242 4.075 4.320 -0.004 0.000 0.217 76 A C 2.194 179.820 177.584 0.069 0.000 1.186 76 A CA 1.786 53.855 52.037 0.053 0.000 0.624 76 A CB -0.548 18.477 19.000 0.043 0.000 0.822 76 A HN 0.338 nan 8.150 nan 0.000 0.444 77 L N -0.000 121.274 121.223 0.085 0.000 2.012 77 L HA -0.150 4.187 4.340 -0.004 0.000 0.210 77 L C 2.585 179.513 176.870 0.096 0.000 1.073 77 L CA 2.783 57.676 54.840 0.088 0.000 0.748 77 L CB -0.867 41.243 42.059 0.086 0.000 0.891 77 L HN 0.373 nan 8.230 nan 0.000 0.431 78 S N -0.702 115.073 115.700 0.124 0.000 2.365 78 S HA -0.248 4.219 4.470 -0.004 0.000 0.225 78 S C 1.774 176.426 174.600 0.086 0.000 1.039 78 S CA 1.740 60.017 58.200 0.128 0.000 1.033 78 S CB -0.599 62.762 63.200 0.268 0.000 0.887 78 S HN 0.647 nan 8.310 nan 0.000 0.447 79 D N 0.766 121.209 120.400 0.071 0.000 2.123 79 D HA -0.149 4.488 4.640 -0.004 0.000 0.196 79 D C 2.067 178.406 176.300 0.064 0.000 0.992 79 D CA 1.381 55.410 54.000 0.049 0.000 0.833 79 D CB -0.612 40.201 40.800 0.021 0.000 0.954 79 D HN 0.687 nan 8.370 nan 0.000 0.455 80 Q N 0.086 119.928 119.800 0.070 0.000 2.119 80 Q HA -0.090 4.247 4.340 -0.004 0.000 0.201 80 Q C 2.310 178.377 176.000 0.111 0.000 0.972 80 Q CA 0.727 56.578 55.803 0.082 0.000 0.847 80 Q CB -0.051 28.734 28.738 0.078 0.000 0.903 80 Q HN 0.280 nan 8.270 nan 0.000 0.433 81 L N -0.148 121.144 121.223 0.116 0.000 2.056 81 L HA -0.150 4.188 4.340 -0.004 0.000 0.207 81 L C 2.412 179.355 176.870 0.121 0.000 1.078 81 L CA 0.683 55.612 54.840 0.149 0.000 0.749 81 L CB -0.355 41.755 42.059 0.085 0.000 0.901 81 L HN 0.134 nan 8.230 nan 0.000 0.433 82 V N 0.214 120.182 119.914 0.091 0.000 2.358 82 V HA -0.171 3.946 4.120 -0.004 0.000 0.246 82 V C 2.632 178.886 176.094 0.266 0.000 1.047 82 V CA 1.908 64.296 62.300 0.147 0.000 1.035 82 V CB -1.084 30.842 31.823 0.172 0.000 0.658 82 V HN 0.559 nan 8.190 nan 0.000 0.452 83 G N -0.441 108.477 108.800 0.196 0.000 2.440 83 G HA2 -0.258 3.699 3.960 -0.004 0.000 0.218 83 G HA3 -0.258 3.699 3.960 -0.004 0.000 0.218 83 G C 1.435 176.448 174.900 0.188 0.000 1.154 83 G CA 0.942 46.153 45.100 0.184 0.000 0.767 83 G HN 0.574 nan 8.290 nan 0.000 0.552 84 E N -0.477 119.820 120.200 0.161 0.000 2.110 84 E HA -0.099 4.248 4.350 -0.004 0.000 0.193 84 E C 2.377 179.060 176.600 0.138 0.000 0.988 84 E CA 0.587 57.072 56.400 0.142 0.000 0.804 84 E CB -0.136 29.657 29.700 0.154 0.000 0.745 84 E HN 0.318 nan 8.360 nan 0.000 0.458 85 L N -0.189 121.122 121.223 0.148 0.000 2.044 85 L HA -0.085 4.252 4.340 -0.004 0.000 0.205 85 L C 1.884 178.746 176.870 -0.012 0.000 1.075 85 L CA 1.547 56.423 54.840 0.061 0.000 0.747 85 L CB -0.438 41.620 42.059 -0.001 0.000 0.903 85 L HN 0.056 nan 8.230 nan 0.000 0.435 86 F N -0.036 119.935 119.950 0.035 0.000 2.216 86 F HA -0.202 4.323 4.527 -0.005 0.000 0.300 86 F C 1.882 177.694 175.800 0.019 0.000 1.085 86 F CA 1.284 59.295 58.000 0.019 0.000 1.326 86 F CB -0.262 38.744 39.000 0.010 0.000 1.027 86 F HN 0.172 nan 8.300 nan 0.000 0.497 87 D N -0.438 120.077 120.400 0.191 0.000 2.349 87 D HA 0.011 4.649 4.640 -0.004 0.000 0.224 87 D C 0.719 177.063 176.300 0.072 0.000 1.029 87 D CA 0.404 54.475 54.000 0.118 0.000 0.879 87 D CB -0.149 40.710 40.800 0.098 0.000 0.906 87 D HN 0.190 nan 8.370 nan 0.000 0.528 88 S N -0.725 115.006 115.700 0.053 0.000 2.607 88 S HA 0.369 4.836 4.470 -0.004 0.000 0.303 88 S C 0.366 174.964 174.600 -0.003 0.000 1.086 88 S CA -0.773 57.438 58.200 0.018 0.000 0.995 88 S CB 2.803 66.007 63.200 0.008 0.000 1.084 88 S HN -0.234 nan 8.310 nan 0.000 0.507 89 D N 0.000 120.391 120.400 -0.015 0.000 2.394 89 D HA 0.196 4.833 4.640 -0.004 0.000 0.226 89 D C -0.041 176.234 176.300 -0.042 0.000 0.990 89 D CA 0.480 54.467 54.000 -0.022 0.000 0.902 89 D CB 0.163 40.956 40.800 -0.013 0.000 1.038 89 D HN 0.404 nan 8.370 nan 0.000 0.499 90 L N 1.374 122.561 121.223 -0.061 0.000 2.362 90 L HA 0.447 4.784 4.340 -0.004 0.000 0.275 90 L C -1.537 175.281 176.870 -0.086 0.000 0.998 90 L CA -0.955 53.837 54.840 -0.080 0.000 0.820 90 L CB 1.978 43.971 42.059 -0.109 0.000 1.270 90 L HN -0.215 nan 8.230 nan 0.000 0.415 91 L N 6.222 127.392 121.223 -0.088 0.000 2.287 91 L HA 0.689 5.027 4.340 -0.004 0.000 0.287 91 L C -1.209 175.570 176.870 -0.152 0.000 1.022 91 L CA -0.191 54.593 54.840 -0.093 0.000 0.814 91 L CB 1.649 43.683 42.059 -0.041 0.000 1.217 91 L HN 0.426 nan 8.230 nan 0.000 0.420 92 V N 6.997 126.797 119.914 -0.190 0.000 2.384 92 V HA 0.472 4.590 4.120 -0.004 0.000 0.287 92 V C 0.060 175.985 176.094 -0.281 0.000 1.020 92 V CA -0.373 61.779 62.300 -0.246 0.000 0.850 92 V CB 1.359 33.042 31.823 -0.233 0.000 0.987 92 V HN 0.614 nan 8.190 nan 0.000 0.436 93 I N 4.573 124.992 120.570 -0.253 0.000 2.378 93 I HA 0.479 4.646 4.170 -0.004 0.000 0.291 93 I C 0.246 176.244 176.117 -0.198 0.000 0.992 93 I CA -0.219 60.924 61.300 -0.262 0.000 1.154 93 I CB 2.049 39.923 38.000 -0.210 0.000 1.315 93 I HN 0.672 nan 8.210 nan 0.000 0.448 94 S N 3.505 119.095 115.700 -0.183 0.000 2.475 94 S HA 0.759 5.226 4.470 -0.004 0.000 0.298 94 S C -0.414 174.136 174.600 -0.083 0.000 1.119 94 S CA -0.578 57.573 58.200 -0.081 0.000 1.085 94 S CB 2.013 65.239 63.200 0.044 0.000 1.028 94 S HN 0.682 nan 8.310 nan 0.000 0.489 95 T N 2.601 117.105 114.554 -0.084 0.000 3.012 95 T HA 0.598 4.945 4.350 -0.004 0.000 0.330 95 T C -3.221 171.394 174.700 -0.143 0.000 1.321 95 T CA -1.341 60.684 62.100 -0.124 0.000 1.067 95 T CB 1.504 70.308 68.868 -0.106 0.000 1.235 95 T HN 0.446 nan 8.240 nan 0.000 0.479 96 P HA 0.293 nan 4.420 nan 0.000 0.272 96 P C -0.652 176.508 177.300 -0.233 0.000 1.240 96 P CA -0.543 62.405 63.100 -0.253 0.000 0.791 96 P CB 0.360 31.761 31.700 -0.498 0.000 0.978 97 M N 1.997 121.505 119.600 -0.153 0.000 2.108 97 M HA 0.300 4.778 4.480 -0.004 0.000 0.354 97 M C -1.510 174.792 176.300 0.004 0.000 1.229 97 M CA -0.125 55.086 55.300 -0.148 0.000 1.081 97 M CB 0.141 32.577 32.600 -0.274 0.000 1.606 97 M HN 0.187 nan 8.290 nan 0.000 0.467 98 Y N 4.673 124.862 120.300 -0.185 0.000 2.328 98 Y HA 0.332 4.880 4.550 -0.003 0.000 0.333 98 Y C 0.129 175.896 175.900 -0.222 0.000 0.958 98 Y CA -1.145 56.839 58.100 -0.193 0.000 1.167 98 Y CB 0.961 39.347 38.460 -0.124 0.000 1.151 98 Y HN 0.850 nan 8.280 nan 0.000 0.470 99 N N 4.382 122.951 118.700 -0.219 0.000 2.725 99 N HA -0.271 4.467 4.740 -0.004 0.000 0.251 99 N C -0.127 175.308 175.510 -0.125 0.000 1.031 99 N CA 1.459 54.331 53.050 -0.296 0.000 0.720 99 N CB -1.302 37.141 38.487 -0.074 0.000 0.930 99 N HN 0.818 nan 8.380 nan 0.000 0.543 100 F N -3.780 116.154 119.950 -0.027 0.000 2.656 100 F HA -0.297 4.227 4.527 -0.006 0.000 0.381 100 F C 1.143 176.964 175.800 0.035 0.000 0.603 100 F CA 1.192 59.193 58.000 0.002 0.000 1.335 100 F CB -1.908 37.166 39.000 0.123 0.000 1.836 100 F HN 0.308 nan 8.300 nan 0.000 0.290 101 S N -1.281 114.473 115.700 0.090 0.000 3.331 101 S HA 0.870 5.337 4.470 -0.004 0.000 0.316 101 S C -0.356 174.242 174.600 -0.004 0.000 1.104 101 S CA -0.037 58.189 58.200 0.044 0.000 0.977 101 S CB 1.034 64.203 63.200 -0.052 0.000 1.370 101 S HN 0.628 nan 8.310 nan 0.000 0.731 102 V N 0.580 120.473 119.914 -0.036 0.000 2.966 102 V HA 0.738 4.856 4.120 -0.004 0.000 0.317 102 V C -2.801 173.254 176.094 -0.064 0.000 1.070 102 V CA -2.329 59.942 62.300 -0.048 0.000 1.008 102 V CB 0.150 32.003 31.823 0.051 0.000 1.070 102 V HN 0.656 nan 8.190 nan 0.000 0.457 103 P HA 0.101 nan 4.420 nan 0.000 0.266 103 P C 1.023 178.322 177.300 -0.002 0.000 1.193 103 P CA 0.682 63.745 63.100 -0.061 0.000 0.770 103 P CB 0.595 32.159 31.700 -0.226 0.000 0.836 104 S N 1.474 117.196 115.700 0.036 0.000 2.400 104 S HA -0.142 4.325 4.470 -0.004 0.000 0.232 104 S C 2.171 176.789 174.600 0.029 0.000 1.025 104 S CA 1.290 59.498 58.200 0.013 0.000 0.993 104 S CB -1.605 61.603 63.200 0.013 0.000 0.808 104 S HN 0.574 nan 8.310 nan 0.000 0.478 105 G N 1.741 110.563 108.800 0.037 0.000 2.442 105 G HA2 -0.133 3.824 3.960 -0.004 0.000 0.219 105 G HA3 -0.133 3.824 3.960 -0.004 0.000 0.219 105 G C 1.350 176.310 174.900 0.099 0.000 1.141 105 G CA 1.039 46.172 45.100 0.054 0.000 0.763 105 G HN 0.478 nan 8.290 nan 0.000 0.554 106 L N 0.489 121.763 121.223 0.085 0.000 2.072 106 L HA 0.185 4.523 4.340 -0.004 0.000 0.205 106 L C 2.569 179.615 176.870 0.293 0.000 1.079 106 L CA 1.938 56.879 54.840 0.168 0.000 0.752 106 L CB -0.569 41.556 42.059 0.110 0.000 0.906 106 L HN 0.121 nan 8.230 nan 0.000 0.436 107 K N 0.297 120.810 120.400 0.188 0.000 2.063 107 K HA -0.090 4.227 4.320 -0.004 0.000 0.208 107 K C 2.016 178.710 176.600 0.157 0.000 1.048 107 K CA 1.786 58.175 56.287 0.169 0.000 0.928 107 K CB -0.750 31.721 32.500 -0.049 0.000 0.713 107 K HN 0.400 nan 8.250 nan 0.000 0.442 108 A N -0.573 122.314 122.820 0.112 0.000 1.902 108 A HA -0.148 4.169 4.320 -0.004 0.000 0.217 108 A C 2.195 179.845 177.584 0.110 0.000 1.181 108 A CA 1.548 53.625 52.037 0.067 0.000 0.623 108 A CB -1.139 17.888 19.000 0.045 0.000 0.818 108 A HN 0.654 nan 8.150 nan 0.000 0.443 109 W N 0.760 122.070 121.300 0.016 0.000 2.355 109 W HA -0.186 4.471 4.660 -0.005 0.000 0.309 109 W C 1.687 178.231 176.519 0.042 0.000 1.206 109 W CA 1.768 59.126 57.345 0.022 0.000 1.284 109 W CB -0.139 29.334 29.460 0.022 0.000 1.145 109 W HN 0.237 nan 8.180 nan 0.000 0.502 110 I N 1.038 121.711 120.570 0.172 0.000 2.208 110 I HA -0.292 3.875 4.170 -0.004 0.000 0.245 110 I C 1.771 177.844 176.117 -0.074 0.000 1.097 110 I CA 1.895 63.186 61.300 -0.015 0.000 1.363 110 I CB -1.511 36.643 38.000 0.256 0.000 1.051 110 I HN 0.017 nan 8.210 nan 0.000 0.413 111 D N 0.284 120.678 120.400 -0.011 0.000 2.218 111 D HA -0.159 4.478 4.640 -0.004 0.000 0.204 111 D C 2.221 178.446 176.300 -0.124 0.000 0.976 111 D CA 0.797 54.769 54.000 -0.047 0.000 0.853 111 D CB -0.082 40.672 40.800 -0.076 0.000 0.939 111 D HN 0.372 nan 8.370 nan 0.000 0.481 112 Q N -0.018 119.665 119.800 -0.196 0.000 2.245 112 Q HA 0.011 4.348 4.340 -0.004 0.000 0.201 112 Q C 2.353 178.313 176.000 -0.066 0.000 0.955 112 Q CA 0.493 56.204 55.803 -0.153 0.000 0.870 112 Q CB 0.315 28.956 28.738 -0.162 0.000 0.945 112 Q HN 0.541 nan 8.270 nan 0.000 0.461 113 I N -3.472 116.949 120.570 -0.248 0.000 3.968 113 I HA 0.142 4.309 4.170 -0.004 0.000 0.328 113 I C 0.349 176.431 176.117 -0.059 0.000 1.290 113 I CA -0.065 61.086 61.300 -0.247 0.000 1.163 113 I CB 0.548 38.182 38.000 -0.610 0.000 1.024 113 I HN -0.324 nan 8.210 nan 0.000 0.413 114 V N 4.503 124.439 119.914 0.036 0.000 2.356 114 V HA 0.386 4.503 4.120 -0.004 0.000 0.258 114 V C -0.020 176.298 176.094 0.373 0.000 1.065 114 V CA -0.146 62.286 62.300 0.220 0.000 0.935 114 V CB -0.231 31.683 31.823 0.150 0.000 1.061 114 V HN 0.298 nan 8.190 nan 0.000 0.484 115 R N 3.610 124.318 120.500 0.347 0.000 2.476 115 R HA 0.414 4.751 4.340 -0.004 0.000 0.305 115 R C -0.789 175.382 176.300 -0.214 0.000 0.965 115 R CA -1.123 55.035 56.100 0.096 0.000 0.867 115 R CB 2.213 32.522 30.300 0.016 0.000 1.176 115 R HN 0.563 nan 8.270 nan 0.000 0.447 116 L N 2.296 123.214 121.223 -0.509 0.000 2.559 116 L HA 0.128 4.465 4.340 -0.004 0.000 0.274 116 L C 1.244 177.822 176.870 -0.487 0.000 1.205 116 L CA 1.954 56.279 54.840 -0.859 0.000 0.907 116 L CB 0.269 42.007 42.059 -0.535 0.000 1.153 116 L HN 0.996 nan 8.230 nan 0.000 0.490 117 G N 2.741 111.267 108.800 -0.457 0.000 2.205 117 G HA2 -0.254 3.703 3.960 -0.004 0.000 0.261 117 G HA3 -0.254 3.703 3.960 -0.004 0.000 0.261 117 G C 0.515 175.318 174.900 -0.163 0.000 0.980 117 G CA 0.455 45.411 45.100 -0.239 0.000 0.632 117 G HN 0.745 nan 8.290 nan 0.000 0.533 118 V N -0.093 119.733 119.914 -0.147 0.000 2.948 118 V HA 0.208 4.325 4.120 -0.004 0.000 0.234 118 V C 2.347 178.543 176.094 0.169 0.000 1.205 118 V CA 2.445 64.742 62.300 -0.004 0.000 1.234 118 V CB 0.316 32.138 31.823 -0.001 0.000 1.020 118 V HN 0.778 nan 8.190 nan 0.000 0.491 119 T N -1.482 113.154 114.554 0.137 0.000 3.003 119 T HA 0.382 4.729 4.350 -0.004 0.000 0.261 119 T C -0.074 174.751 174.700 0.208 0.000 1.003 119 T CA -0.017 62.188 62.100 0.175 0.000 0.917 119 T CB 0.056 69.008 68.868 0.140 0.000 1.084 119 T HN 0.422 nan 8.240 nan 0.000 0.522 120 F N -0.811 119.158 119.950 0.032 0.000 2.668 120 F HA 0.870 5.394 4.527 -0.004 0.000 0.309 120 F C -1.937 173.919 175.800 0.094 0.000 1.117 120 F CA -1.169 56.822 58.000 -0.015 0.000 0.951 120 F CB 1.270 40.199 39.000 -0.119 0.000 1.323 120 F HN -0.168 nan 8.300 nan 0.000 0.451 121 D N 0.647 121.113 120.400 0.109 0.000 2.636 121 D HA 0.662 5.299 4.640 -0.004 0.000 0.275 121 D C -1.752 174.782 176.300 0.389 0.000 1.130 121 D CA -0.138 53.901 54.000 0.066 0.000 1.031 121 D CB 2.904 43.680 40.800 -0.041 0.000 1.451 121 D HN 0.665 nan 8.370 nan 0.000 0.505 122 F N -0.697 119.295 119.950 0.070 0.000 2.693 122 F HA 0.636 5.161 4.527 -0.004 0.000 0.309 122 F C -1.645 174.120 175.800 -0.058 0.000 1.129 122 F CA -0.934 57.054 58.000 -0.020 0.000 0.948 122 F CB 0.747 39.677 39.000 -0.116 0.000 1.315 122 F HN 0.161 nan 8.300 nan 0.000 0.447 123 V N 0.488 120.310 119.914 -0.153 0.000 3.102 123 V HA 0.793 4.910 4.120 -0.004 0.000 0.312 123 V C -1.510 174.608 176.094 0.041 0.000 1.135 123 V CA -1.256 60.917 62.300 -0.212 0.000 1.022 123 V CB 1.822 33.557 31.823 -0.147 0.000 1.056 123 V HN 0.906 nan 8.190 nan 0.000 0.436 124 L N 2.465 123.712 121.223 0.039 0.000 2.265 124 L HA 0.604 4.941 4.340 -0.004 0.000 0.289 124 L C -0.314 176.572 176.870 0.027 0.000 1.033 124 L CA 0.296 55.182 54.840 0.076 0.000 0.814 124 L CB 0.640 42.762 42.059 0.104 0.000 1.203 124 L HN 0.708 nan 8.230 nan 0.000 0.423 125 D N 3.047 123.461 120.400 0.023 0.000 2.392 125 D HA 0.338 4.976 4.640 -0.004 0.000 0.228 125 D C 0.842 177.154 176.300 0.019 0.000 1.074 125 D CA 0.850 54.859 54.000 0.014 0.000 0.838 125 D CB 0.656 41.463 40.800 0.011 0.000 1.067 125 D HN 0.628 nan 8.370 nan 0.000 0.511 126 N N 2.273 120.983 118.700 0.016 0.000 2.735 126 N HA -0.145 4.593 4.740 -0.004 0.000 0.248 126 N C 1.338 176.861 175.510 0.022 0.000 1.083 126 N CA 1.445 54.505 53.050 0.017 0.000 0.703 126 N CB -2.130 36.367 38.487 0.015 0.000 1.005 126 N HN 1.256 nan 8.380 nan 0.000 0.550 127 G N -3.609 105.208 108.800 0.028 0.000 2.199 127 G HA2 0.046 4.003 3.960 -0.004 0.000 0.254 127 G HA3 0.046 4.003 3.960 -0.004 0.000 0.254 127 G C 0.282 175.205 174.900 0.039 0.000 0.982 127 G CA 0.809 45.930 45.100 0.035 0.000 0.632 127 G HN 1.915 nan 8.290 nan 0.000 0.529 128 V N 1.538 121.473 119.914 0.035 0.000 2.364 128 V HA 0.742 4.859 4.120 -0.004 0.000 0.272 128 V C 0.972 177.079 176.094 0.023 0.000 1.036 128 V CA -0.599 61.719 62.300 0.031 0.000 0.880 128 V CB 1.049 32.891 31.823 0.032 0.000 0.991 128 V HN 1.213 nan 8.190 nan 0.000 0.460 129 A N 5.684 128.501 122.820 -0.006 0.000 2.548 129 A HA 0.337 4.654 4.320 -0.004 0.000 0.247 129 A C 0.279 177.723 177.584 -0.233 0.000 1.067 129 A CA 0.005 51.980 52.037 -0.103 0.000 0.757 129 A CB -0.018 18.776 19.000 -0.343 0.000 0.996 129 A HN 0.766 nan 8.150 nan 0.000 0.504 130 Q N 1.768 121.465 119.800 -0.172 0.000 2.322 130 Q HA 0.429 4.766 4.340 -0.004 0.000 0.265 130 Q C -1.494 174.415 176.000 -0.153 0.000 0.985 130 Q CA -0.092 55.643 55.803 -0.114 0.000 0.849 130 Q CB 1.496 30.232 28.738 -0.003 0.000 1.274 130 Q HN 0.686 nan 8.270 nan 0.000 0.449 131 Y N 0.666 121.095 120.300 0.215 0.000 2.361 131 Y HA 0.527 5.074 4.550 -0.004 0.000 0.332 131 Y C 0.532 176.471 175.900 0.066 0.000 1.101 131 Y CA -0.691 57.538 58.100 0.216 0.000 1.137 131 Y CB 1.836 40.446 38.460 0.250 0.000 1.207 131 Y HN 0.392 nan 8.280 nan 0.000 0.463 132 R N 3.766 124.381 120.500 0.193 0.000 2.532 132 R HA 0.499 4.836 4.340 -0.004 0.000 0.297 132 R C -3.198 173.104 176.300 0.002 0.000 0.984 132 R CA -2.094 54.042 56.100 0.059 0.000 0.884 132 R CB 1.778 32.108 30.300 0.051 0.000 1.182 132 R HN 0.328 nan 8.270 nan 0.000 0.442 133 P HA 0.134 nan 4.420 nan 0.000 0.274 133 P C -0.158 177.134 177.300 -0.012 0.000 1.231 133 P CA -0.232 62.814 63.100 -0.089 0.000 0.790 133 P CB 0.816 32.452 31.700 -0.108 0.000 0.951 134 L N 0.531 121.764 121.223 0.016 0.000 2.672 134 L HA 0.238 4.575 4.340 -0.004 0.000 0.236 134 L C 0.642 177.545 176.870 0.055 0.000 1.092 134 L CA 0.037 54.912 54.840 0.058 0.000 0.887 134 L CB 0.020 42.143 42.059 0.107 0.000 1.168 134 L HN 0.246 nan 8.230 nan 0.000 0.502 135 L N 1.557 122.753 121.223 -0.044 0.000 2.380 135 L HA 0.479 4.817 4.340 -0.004 0.000 0.273 135 L C 0.411 177.239 176.870 -0.070 0.000 1.138 135 L CA 0.067 54.823 54.840 -0.140 0.000 0.832 135 L CB 0.684 42.596 42.059 -0.244 0.000 1.124 135 L HN 0.153 nan 8.230 nan 0.000 0.454 136 R N 1.205 121.675 120.500 -0.049 0.000 2.698 136 R HA 0.602 4.940 4.340 -0.004 0.000 0.275 136 R C 0.556 176.843 176.300 -0.020 0.000 1.001 136 R CA -0.136 55.951 56.100 -0.022 0.000 0.896 136 R CB 1.152 31.456 30.300 0.006 0.000 1.218 136 R HN 0.886 nan 8.270 nan 0.000 0.462 137 G N 1.028 109.817 108.800 -0.018 0.000 2.159 137 G HA2 -0.200 3.757 3.960 -0.004 0.000 0.256 137 G HA3 -0.200 3.757 3.960 -0.004 0.000 0.256 137 G C 0.150 175.035 174.900 -0.025 0.000 0.977 137 G CA 0.550 45.643 45.100 -0.012 0.000 0.652 137 G HN 0.686 nan 8.290 nan 0.000 0.531 138 K N 0.105 120.479 120.400 -0.044 0.000 2.087 138 K HA 0.730 5.047 4.320 -0.004 0.000 0.255 138 K C 0.643 177.216 176.600 -0.045 0.000 0.988 138 K CA -0.422 55.833 56.287 -0.053 0.000 0.915 138 K CB 1.355 33.806 32.500 -0.082 0.000 1.043 138 K HN 0.383 nan 8.250 nan 0.000 0.457 139 R N -0.386 120.085 120.500 -0.047 0.000 2.888 139 R HA 0.726 5.064 4.340 -0.004 0.000 0.266 139 R C -1.123 175.137 176.300 -0.066 0.000 1.020 139 R CA -0.869 55.202 56.100 -0.049 0.000 0.963 139 R CB 2.228 32.505 30.300 -0.038 0.000 1.197 139 R HN 0.731 nan 8.270 nan 0.000 0.481 140 A N 1.504 124.278 122.820 -0.076 0.000 2.449 140 A HA 0.625 4.942 4.320 -0.004 0.000 0.302 140 A C -1.900 175.604 177.584 -0.132 0.000 1.048 140 A CA -0.558 51.419 52.037 -0.099 0.000 0.708 140 A CB 1.624 20.576 19.000 -0.080 0.000 1.274 140 A HN 0.447 nan 8.150 nan 0.000 0.410 141 L N 2.810 123.919 121.223 -0.190 0.000 2.349 141 L HA 0.704 5.042 4.340 -0.004 0.000 0.278 141 L C -1.235 175.503 176.870 -0.220 0.000 0.996 141 L CA -0.307 54.386 54.840 -0.246 0.000 0.825 141 L CB 0.947 42.742 42.059 -0.440 0.000 1.243 141 L HN 0.571 nan 8.230 nan 0.000 0.412 142 I N 5.999 126.470 120.570 -0.164 0.000 2.312 142 I HA 0.371 4.538 4.170 -0.004 0.000 0.290 142 I C -0.609 175.434 176.117 -0.123 0.000 1.008 142 I CA -0.730 60.490 61.300 -0.132 0.000 1.226 142 I CB 1.549 39.497 38.000 -0.086 0.000 1.371 142 I HN 0.270 nan 8.210 nan 0.000 0.468 143 V N 5.242 125.082 119.914 -0.124 0.000 2.370 143 V HA 0.435 4.553 4.120 -0.004 0.000 0.283 143 V C 0.136 176.196 176.094 -0.056 0.000 1.023 143 V CA -0.287 61.959 62.300 -0.089 0.000 0.857 143 V CB 1.426 33.196 31.823 -0.089 0.000 0.985 143 V HN 0.766 nan 8.190 nan 0.000 0.443 144 T N 3.246 117.779 114.554 -0.035 0.000 2.900 144 T HA 0.608 4.956 4.350 -0.004 0.000 0.295 144 T C -0.819 173.881 174.700 -0.001 0.000 1.044 144 T CA -0.324 61.759 62.100 -0.028 0.000 0.995 144 T CB 1.869 70.720 68.868 -0.028 0.000 1.072 144 T HN 0.696 nan 8.240 nan 0.000 0.473 145 S N 2.225 117.923 115.700 -0.003 0.000 2.521 145 S HA 0.773 5.240 4.470 -0.004 0.000 0.295 145 S C -1.156 173.440 174.600 -0.007 0.000 1.098 145 S CA -0.785 57.441 58.200 0.042 0.000 0.999 145 S CB 0.665 63.912 63.200 0.078 0.000 1.034 145 S HN 0.732 nan 8.310 nan 0.000 0.483 146 R N 1.941 122.444 120.500 0.004 0.000 2.686 146 R HA 0.459 4.797 4.340 -0.004 0.000 0.283 146 R C 1.180 177.422 176.300 -0.096 0.000 0.978 146 R CA -0.857 55.195 56.100 -0.080 0.000 0.897 146 R CB 1.233 31.469 30.300 -0.105 0.000 1.192 146 R HN 0.711 nan 8.270 nan 0.000 0.457 147 G N 1.585 110.305 108.800 -0.134 0.000 2.402 147 G HA2 -0.094 3.864 3.960 -0.004 0.000 0.216 147 G HA3 -0.094 3.864 3.960 -0.004 0.000 0.216 147 G C 0.641 175.453 174.900 -0.147 0.000 1.162 147 G CA 0.775 45.779 45.100 -0.161 0.000 0.777 147 G HN 0.606 nan 8.290 nan 0.000 0.539 148 G N -1.532 107.260 108.800 -0.015 0.000 2.532 148 G HA2 0.558 4.516 3.960 -0.004 0.000 0.291 148 G HA3 0.558 4.516 3.960 -0.004 0.000 0.291 148 G C -0.847 174.068 174.900 0.024 0.000 1.349 148 G CA -0.679 44.480 45.100 0.099 0.000 1.038 148 G HN 0.291 nan 8.290 nan 0.000 0.518 149 H N -1.871 117.336 119.070 0.229 0.000 2.771 149 H HA 0.472 5.025 4.556 -0.004 0.000 0.367 149 H C 0.832 176.117 175.328 -0.071 0.000 1.172 149 H CA 0.215 56.342 56.048 0.131 0.000 1.186 149 H CB 1.848 31.647 29.762 0.063 0.000 1.790 149 H HN 1.070 nan 8.280 nan 0.000 0.556 150 G N 0.823 109.681 108.800 0.096 0.000 2.141 150 G HA2 -0.283 3.674 3.960 -0.004 0.000 0.242 150 G HA3 -0.283 3.674 3.960 -0.004 0.000 0.242 150 G C 0.305 175.099 174.900 -0.176 0.000 0.982 150 G CA 0.249 45.301 45.100 -0.081 0.000 0.662 150 G HN 0.500 nan 8.290 nan 0.000 0.527 151 F N 1.456 121.457 119.950 0.085 0.000 2.789 151 F HA 0.381 4.906 4.527 -0.004 0.000 0.300 151 F C 2.143 177.972 175.800 0.048 0.000 1.132 151 F CA 0.409 58.452 58.000 0.071 0.000 1.404 151 F CB 0.176 39.226 39.000 0.083 0.000 1.114 151 F HN 0.357 nan 8.300 nan 0.000 0.584 152 G N 0.073 108.981 108.800 0.181 0.000 2.557 152 G HA2 0.368 4.325 3.960 -0.004 0.000 0.292 152 G HA3 0.368 4.325 3.960 -0.004 0.000 0.292 152 G C -2.591 172.351 174.900 0.070 0.000 1.237 152 G CA -1.424 43.745 45.100 0.116 0.000 0.978 152 G HN -0.178 nan 8.290 nan 0.000 0.498 153 P HA 0.191 nan 4.420 nan 0.000 0.263 153 P C 0.861 178.175 177.300 0.024 0.000 1.195 153 P CA 1.510 64.629 63.100 0.032 0.000 0.762 153 P CB 0.851 32.567 31.700 0.027 0.000 0.799 154 G N 2.260 111.068 108.800 0.014 0.000 2.199 154 G HA2 -0.178 3.779 3.960 -0.004 0.000 0.254 154 G HA3 -0.178 3.779 3.960 -0.004 0.000 0.254 154 G C 0.629 175.529 174.900 -0.001 0.000 0.982 154 G CA -0.175 44.929 45.100 0.006 0.000 0.632 154 G HN 0.880 nan 8.290 nan 0.000 0.529 155 G N -0.780 108.020 108.800 0.001 0.000 2.527 155 G HA2 0.599 4.557 3.960 -0.004 0.000 0.248 155 G HA3 0.599 4.557 3.960 -0.004 0.000 0.248 155 G C 0.845 175.713 174.900 -0.053 0.000 1.231 155 G CA 1.043 46.131 45.100 -0.020 0.000 0.838 155 G HN 1.218 nan 8.290 nan 0.000 0.570 156 E N 0.607 120.762 120.200 -0.074 0.000 2.209 156 E HA -0.150 4.198 4.350 -0.004 0.000 0.196 156 E C 1.593 178.117 176.600 -0.127 0.000 0.993 156 E CA 1.478 57.827 56.400 -0.085 0.000 0.819 156 E CB -0.297 29.356 29.700 -0.078 0.000 0.745 156 E HN 0.519 nan 8.360 nan 0.000 0.477 157 N N -0.486 118.081 118.700 -0.222 0.000 2.238 157 N HA 0.039 4.776 4.740 -0.004 0.000 0.222 157 N C 1.348 176.763 175.510 -0.158 0.000 1.133 157 N CA 0.304 53.178 53.050 -0.294 0.000 0.854 157 N CB 0.748 38.799 38.487 -0.726 0.000 1.041 157 N HN 0.587 nan 8.380 nan 0.000 0.510 158 Q N 1.097 120.854 119.800 -0.072 0.000 2.152 158 Q HA -0.119 4.218 4.340 -0.004 0.000 0.206 158 Q C 1.566 177.572 176.000 0.011 0.000 0.985 158 Q CA 1.620 57.430 55.803 0.012 0.000 0.863 158 Q CB 0.080 28.820 28.738 0.004 0.000 0.904 158 Q HN 0.363 nan 8.270 nan 0.000 0.422 159 A N -0.009 122.797 122.820 -0.024 0.000 2.168 159 A HA -0.059 4.258 4.320 -0.004 0.000 0.215 159 A C 1.695 179.234 177.584 -0.075 0.000 1.152 159 A CA 0.838 52.846 52.037 -0.048 0.000 0.716 159 A CB -0.255 18.726 19.000 -0.032 0.000 0.794 159 A HN 0.454 nan 8.150 nan 0.000 0.465 160 M N -0.332 119.273 119.600 0.009 0.000 2.561 160 M HA 0.076 4.553 4.480 -0.004 0.000 0.238 160 M C 0.434 176.864 176.300 0.217 0.000 1.131 160 M CA -0.056 55.289 55.300 0.075 0.000 1.046 160 M CB -0.112 32.556 32.600 0.113 0.000 1.532 160 M HN 0.222 nan 8.290 nan 0.000 0.497 161 N N 1.306 120.084 118.700 0.130 0.000 2.415 161 N HA 0.017 4.754 4.740 -0.004 0.000 0.250 161 N C -0.468 174.969 175.510 -0.120 0.000 1.127 161 N CA 0.435 53.566 53.050 0.135 0.000 0.945 161 N CB 0.249 38.858 38.487 0.204 0.000 1.196 161 N HN 0.250 nan 8.380 nan 0.000 0.499 162 H N 1.798 120.974 119.070 0.178 0.000 2.475 162 H HA 0.305 4.859 4.556 -0.004 0.000 0.276 162 H C 0.465 175.899 175.328 0.178 0.000 1.126 162 H CA -0.127 56.015 56.048 0.158 0.000 1.023 162 H CB 0.684 30.499 29.762 0.089 0.000 1.669 162 H HN 0.583 nan 8.280 nan 0.000 0.573 163 A N 1.211 124.171 122.820 0.233 0.000 2.179 163 A HA -0.044 4.274 4.320 -0.004 0.000 0.224 163 A C 2.005 179.750 177.584 0.269 0.000 1.759 163 A CA 0.612 52.783 52.037 0.223 0.000 0.688 163 A CB -0.152 18.899 19.000 0.084 0.000 1.342 163 A HN 0.332 nan 8.150 nan 0.000 0.543 164 D N 0.034 120.519 120.400 0.142 0.000 2.144 164 D HA -0.097 4.540 4.640 -0.004 0.000 0.200 164 D C -0.930 175.414 176.300 0.074 0.000 0.978 164 D CA 1.457 55.510 54.000 0.089 0.000 0.833 164 D CB -1.891 38.932 40.800 0.038 0.000 0.961 164 D HN 0.226 nan 8.370 nan 0.000 0.470 165 P HA -0.132 nan 4.420 nan 0.000 0.216 165 P C 1.308 178.672 177.300 0.107 0.000 1.150 165 P CA 1.065 64.211 63.100 0.077 0.000 0.837 165 P CB -0.352 31.390 31.700 0.070 0.000 0.786 166 W N -0.045 121.278 121.300 0.039 0.000 2.418 166 W HA -0.056 4.603 4.660 -0.002 0.000 0.292 166 W C 1.852 178.388 176.519 0.027 0.000 1.213 166 W CA 0.946 58.317 57.345 0.044 0.000 1.283 166 W CB -0.924 28.579 29.460 0.072 0.000 1.119 166 W HN -0.225 nan 8.180 nan 0.000 0.542 167 L N 0.754 121.789 121.223 -0.313 0.000 2.012 167 L HA -0.250 4.087 4.340 -0.004 0.000 0.210 167 L C 2.926 179.549 176.870 -0.412 0.000 1.073 167 L CA 1.727 56.231 54.840 -0.559 0.000 0.748 167 L CB -0.764 41.198 42.059 -0.161 0.000 0.891 167 L HN -0.032 nan 8.230 nan 0.000 0.431 168 R N -0.831 119.539 120.500 -0.217 0.000 2.096 168 R HA -0.187 4.151 4.340 -0.004 0.000 0.240 168 R C 2.177 178.377 176.300 -0.167 0.000 1.139 168 R CA 2.187 58.199 56.100 -0.146 0.000 0.952 168 R CB -0.498 29.757 30.300 -0.075 0.000 0.854 168 R HN 0.371 nan 8.270 nan 0.000 0.436 169 T N 0.269 114.700 114.554 -0.206 0.000 2.821 169 T HA -0.087 4.261 4.350 -0.004 0.000 0.267 169 T C 1.756 176.328 174.700 -0.214 0.000 1.046 169 T CA 1.312 63.313 62.100 -0.165 0.000 1.139 169 T CB -0.115 68.679 68.868 -0.123 0.000 0.871 169 T HN 0.391 nan 8.240 nan 0.000 0.454 170 A N 1.092 123.649 122.820 -0.438 0.000 1.897 170 A HA 0.133 4.450 4.320 -0.004 0.000 0.215 170 A C 2.252 179.725 177.584 -0.185 0.000 1.181 170 A CA 0.899 52.705 52.037 -0.386 0.000 0.620 170 A CB -0.705 17.871 19.000 -0.707 0.000 0.821 170 A HN 0.454 nan 8.150 nan 0.000 0.443 171 L N -0.561 120.537 121.223 -0.209 0.000 2.083 171 L HA -0.101 4.236 4.340 -0.004 0.000 0.209 171 L C 2.767 179.602 176.870 -0.058 0.000 1.083 171 L CA 1.036 55.810 54.840 -0.109 0.000 0.752 171 L CB -0.735 41.260 42.059 -0.106 0.000 0.899 171 L HN 0.479 nan 8.230 nan 0.000 0.433 172 G N -0.441 108.329 108.800 -0.050 0.000 2.408 172 G HA2 -0.311 3.647 3.960 -0.004 0.000 0.217 172 G HA3 -0.311 3.647 3.960 -0.004 0.000 0.217 172 G C 1.489 176.399 174.900 0.018 0.000 1.150 172 G CA 0.308 45.397 45.100 -0.019 0.000 0.776 172 G HN 0.292 nan 8.290 nan 0.000 0.542 173 F N 2.246 122.129 119.950 -0.111 0.000 2.202 173 F HA -0.050 4.475 4.527 -0.004 0.000 0.301 173 F C 2.271 178.037 175.800 -0.057 0.000 1.082 173 F CA 1.480 59.415 58.000 -0.109 0.000 1.313 173 F CB 0.027 38.910 39.000 -0.194 0.000 1.024 173 F HN 0.251 nan 8.300 nan 0.000 0.495 174 I N -3.203 117.346 120.570 -0.035 0.000 3.883 174 I HA 0.469 4.637 4.170 -0.004 0.000 0.326 174 I C 1.364 177.432 176.117 -0.082 0.000 1.283 174 I CA 0.764 62.024 61.300 -0.067 0.000 1.161 174 I CB -0.127 37.884 38.000 0.017 0.000 1.012 174 I HN 0.183 nan 8.210 nan 0.000 0.421 175 G N 2.130 110.883 108.800 -0.078 0.000 2.205 175 G HA2 -0.113 3.844 3.960 -0.004 0.000 0.180 175 G HA3 -0.113 3.844 3.960 -0.004 0.000 0.180 175 G C 0.048 174.912 174.900 -0.060 0.000 1.004 175 G CA -0.246 44.814 45.100 -0.068 0.000 0.670 175 G HN 0.345 nan 8.290 nan 0.000 0.496 176 I N 2.222 122.755 120.570 -0.062 0.000 2.256 176 I HA 0.249 4.417 4.170 -0.004 0.000 0.294 176 I C 0.195 176.283 176.117 -0.048 0.000 1.127 176 I CA -0.411 60.854 61.300 -0.058 0.000 1.247 176 I CB 0.650 38.612 38.000 -0.063 0.000 1.460 176 I HN -0.063 nan 8.210 nan 0.000 0.511 177 D N 3.078 123.455 120.400 -0.039 0.000 2.355 177 D HA -0.003 4.634 4.640 -0.004 0.000 0.206 177 D C 0.458 176.740 176.300 -0.029 0.000 1.010 177 D CA 0.678 54.660 54.000 -0.030 0.000 0.875 177 D CB 0.496 41.283 40.800 -0.021 0.000 0.966 177 D HN 0.419 nan 8.370 nan 0.000 0.512 178 E N 1.463 121.644 120.200 -0.031 0.000 1.963 178 E HA 0.281 4.629 4.350 -0.004 0.000 0.274 178 E C -0.417 176.159 176.600 -0.040 0.000 1.061 178 E CA -0.269 56.114 56.400 -0.029 0.000 0.847 178 E CB 1.619 31.305 29.700 -0.022 0.000 1.083 178 E HN -0.121 nan 8.360 nan 0.000 0.402 179 V N 2.773 122.662 119.914 -0.042 0.000 2.577 179 V HA 0.380 4.497 4.120 -0.004 0.000 0.303 179 V C 0.017 176.080 176.094 -0.051 0.000 1.042 179 V CA -0.728 61.539 62.300 -0.055 0.000 0.872 179 V CB 2.326 34.114 31.823 -0.059 0.000 0.998 179 V HN 0.465 nan 8.190 nan 0.000 0.423 180 T N 3.867 118.380 114.554 -0.068 0.000 2.829 180 T HA 0.661 5.008 4.350 -0.004 0.000 0.280 180 T C -0.512 174.142 174.700 -0.077 0.000 0.999 180 T CA -0.468 61.594 62.100 -0.064 0.000 0.983 180 T CB 1.839 70.665 68.868 -0.070 0.000 0.968 180 T HN 0.360 nan 8.240 nan 0.000 0.446 181 V N 3.546 123.428 119.914 -0.053 0.000 2.448 181 V HA 0.530 4.647 4.120 -0.004 0.000 0.295 181 V C -0.342 175.728 176.094 -0.039 0.000 1.025 181 V CA -0.734 61.537 62.300 -0.048 0.000 0.859 181 V CB 1.795 33.604 31.823 -0.024 0.000 0.988 181 V HN 0.703 nan 8.190 nan 0.000 0.431 182 V N 3.900 123.784 119.914 -0.050 0.000 2.448 182 V HA 0.871 4.988 4.120 -0.004 0.000 0.295 182 V C 0.186 176.270 176.094 -0.017 0.000 1.025 182 V CA -0.396 61.885 62.300 -0.032 0.000 0.859 182 V CB 1.679 33.474 31.823 -0.047 0.000 0.988 182 V HN 1.010 nan 8.190 nan 0.000 0.431 183 A N 3.876 126.700 122.820 0.006 0.000 2.371 183 A HA 0.952 5.269 4.320 -0.004 0.000 0.311 183 A C -0.305 177.301 177.584 0.037 0.000 1.068 183 A CA -0.412 51.640 52.037 0.025 0.000 0.744 183 A CB 1.683 20.710 19.000 0.045 0.000 1.239 183 A HN 1.291 nan 8.150 nan 0.000 0.435 184 A N 2.197 125.048 122.820 0.053 0.000 2.318 184 A HA 0.729 5.047 4.320 -0.004 0.000 0.324 184 A C -0.248 177.445 177.584 0.181 0.000 1.170 184 A CA -0.421 51.664 52.037 0.079 0.000 0.810 184 A CB 0.631 19.644 19.000 0.022 0.000 1.198 184 A HN 0.805 nan 8.150 nan 0.000 0.484 185 E N 0.374 120.696 120.200 0.203 0.000 2.299 185 E HA 0.580 4.927 4.350 -0.004 0.000 0.265 185 E C 0.422 177.104 176.600 0.137 0.000 0.911 185 E CA -0.344 56.139 56.400 0.137 0.000 0.789 185 E CB 1.791 31.564 29.700 0.120 0.000 1.246 185 E HN 1.455 nan 8.360 nan 0.000 0.427 186 G N 1.581 110.193 108.800 -0.314 0.000 2.132 186 G HA2 -0.275 3.682 3.960 -0.004 0.000 0.228 186 G HA3 -0.275 3.682 3.960 -0.004 0.000 0.228 186 G C 0.781 175.453 174.900 -0.380 0.000 1.000 186 G CA 0.456 45.289 45.100 -0.445 0.000 0.693 186 G HN 0.579 nan 8.290 nan 0.000 0.515 187 E N 0.269 120.089 120.200 -0.632 0.000 2.153 187 E HA -0.118 4.229 4.350 -0.004 0.000 0.194 187 E C 2.012 178.213 176.600 -0.665 0.000 0.988 187 E CA 1.602 57.238 56.400 -1.274 0.000 0.811 187 E CB -0.028 29.222 29.700 -0.751 0.000 0.746 187 E HN 0.791 nan 8.360 nan 0.000 0.466 188 E N -0.371 119.616 120.200 -0.354 0.000 2.285 188 E HA -0.062 4.286 4.350 -0.004 0.000 0.194 188 E C 1.759 178.276 176.600 -0.138 0.000 0.997 188 E CA 0.995 57.273 56.400 -0.202 0.000 0.845 188 E CB 0.218 29.842 29.700 -0.126 0.000 0.782 188 E HN 0.199 nan 8.360 nan 0.000 0.491 189 S N -0.436 115.194 115.700 -0.117 0.000 2.511 189 S HA 0.245 4.712 4.470 -0.004 0.000 0.214 189 S C 1.191 175.790 174.600 -0.002 0.000 0.997 189 S CA -0.082 58.112 58.200 -0.011 0.000 0.908 189 S CB 0.350 63.612 63.200 0.104 0.000 0.803 189 S HN 0.313 nan 8.310 nan 0.000 0.504 194 F N 3.194 123.198 119.950 0.089 0.000 2.234 194 F HA 0.305 4.830 4.527 -0.003 0.000 0.299 194 F C 1.914 177.742 175.800 0.047 0.000 1.087 194 F CA 2.323 60.365 58.000 0.070 0.000 1.340 194 F CB -0.229 38.801 39.000 0.050 0.000 1.031 194 F HN 0.411 nan 8.300 nan 0.000 0.500 195 E N -0.048 120.138 120.200 -0.024 0.000 2.077 195 E HA -0.217 4.131 4.350 -0.004 0.000 0.193 195 E C 1.814 178.342 176.600 -0.121 0.000 0.989 195 E CA 1.379 57.710 56.400 -0.115 0.000 0.800 195 E CB -0.191 29.508 29.700 -0.003 0.000 0.746 195 E HN 0.403 nan 8.360 nan 0.000 0.452 196 D N -0.064 120.306 120.400 -0.050 0.000 2.097 196 D HA -0.134 4.503 4.640 -0.004 0.000 0.195 196 D C 2.014 178.275 176.300 -0.066 0.000 0.989 196 D CA 0.931 54.910 54.000 -0.035 0.000 0.827 196 D CB -0.428 40.376 40.800 0.008 0.000 0.966 196 D HN -0.033 nan 8.370 nan 0.000 0.456 197 S N -0.605 115.045 115.700 -0.083 0.000 2.368 197 S HA -0.148 4.320 4.470 -0.004 0.000 0.225 197 S C 2.209 176.702 174.600 -0.179 0.000 1.030 197 S CA 1.115 59.263 58.200 -0.087 0.000 0.999 197 S CB -0.381 62.806 63.200 -0.022 0.000 0.844 197 S HN 0.330 nan 8.310 nan 0.000 0.459 198 C N 0.889 119.975 119.300 -0.355 0.000 2.457 198 C HA 0.018 4.475 4.460 -0.004 0.000 0.278 198 C C 2.389 177.283 174.990 -0.160 0.000 1.309 198 C CA 0.820 59.646 59.018 -0.321 0.000 1.735 198 C CB -1.413 26.035 27.740 -0.485 0.000 1.992 198 C HN 0.758 nan 8.230 nan 0.000 0.493 199 D N 1.001 121.323 120.400 -0.130 0.000 2.097 199 D HA -0.156 4.481 4.640 -0.004 0.000 0.195 199 D C 2.341 178.616 176.300 -0.042 0.000 0.989 199 D CA 1.799 55.758 54.000 -0.068 0.000 0.827 199 D CB -0.163 40.606 40.800 -0.050 0.000 0.966 199 D HN 0.412 nan 8.370 nan 0.000 0.456 200 E N -0.678 119.497 120.200 -0.041 0.000 2.110 200 E HA -0.145 4.202 4.350 -0.004 0.000 0.193 200 E C 2.090 178.682 176.600 -0.014 0.000 0.988 200 E CA 1.341 57.730 56.400 -0.019 0.000 0.804 200 E CB -0.763 28.930 29.700 -0.011 0.000 0.745 200 E HN 0.480 nan 8.360 nan 0.000 0.458 201 A N 0.359 123.162 122.820 -0.029 0.000 1.898 201 A HA -0.140 4.177 4.320 -0.004 0.000 0.216 201 A C 2.237 179.823 177.584 0.003 0.000 1.181 201 A CA 1.759 53.786 52.037 -0.017 0.000 0.620 201 A CB -0.632 18.348 19.000 -0.034 0.000 0.819 201 A HN 0.582 nan 8.150 nan 0.000 0.442 202 E N -0.620 119.578 120.200 -0.005 0.000 2.051 202 E HA -0.210 4.137 4.350 -0.004 0.000 0.192 202 E C 2.331 178.952 176.600 0.034 0.000 0.991 202 E CA 1.273 57.685 56.400 0.019 0.000 0.799 202 E CB -0.123 29.578 29.700 0.001 0.000 0.748 202 E HN 0.503 nan 8.360 nan 0.000 0.449 203 Q N 0.318 120.129 119.800 0.019 0.000 2.096 203 Q HA -0.201 4.136 4.340 -0.004 0.000 0.204 203 Q C 2.157 178.181 176.000 0.041 0.000 0.982 203 Q CA 1.275 57.093 55.803 0.025 0.000 0.850 203 Q CB -0.422 28.325 28.738 0.014 0.000 0.901 203 Q HN 0.054 nan 8.270 nan 0.000 0.422 204 R N 0.856 121.378 120.500 0.038 0.000 2.073 204 R HA -0.071 4.266 4.340 -0.004 0.000 0.234 204 R C 2.248 178.598 176.300 0.084 0.000 1.134 204 R CA 1.292 57.420 56.100 0.046 0.000 0.952 204 R CB -0.702 29.615 30.300 0.027 0.000 0.850 204 R HN 0.279 nan 8.270 nan 0.000 0.433 205 L N -0.089 121.197 121.223 0.105 0.000 2.093 205 L HA -0.076 4.261 4.340 -0.004 0.000 0.208 205 L C 2.339 179.374 176.870 0.275 0.000 1.085 205 L CA 0.933 55.903 54.840 0.216 0.000 0.755 205 L CB -0.391 41.797 42.059 0.214 0.000 0.904 205 L HN 0.180 nan 8.230 nan 0.000 0.435 206 L N -0.428 120.885 121.223 0.151 0.000 2.046 206 L HA -0.205 4.132 4.340 -0.004 0.000 0.208 206 L C 2.867 179.793 176.870 0.094 0.000 1.077 206 L CA 1.211 56.109 54.840 0.097 0.000 0.747 206 L CB -0.750 41.340 42.059 0.052 0.000 0.896 206 L HN 0.264 nan 8.230 nan 0.000 0.432 207 A N 0.071 122.947 122.820 0.093 0.000 1.898 207 A HA -0.134 4.184 4.320 -0.004 0.000 0.216 207 A C 2.238 179.896 177.584 0.124 0.000 1.181 207 A CA 1.238 53.325 52.037 0.083 0.000 0.620 207 A CB -0.608 18.429 19.000 0.063 0.000 0.819 207 A HN 0.351 nan 8.150 nan 0.000 0.442 208 L N -0.802 120.529 121.223 0.181 0.000 2.083 208 L HA -0.180 4.158 4.340 -0.004 0.000 0.209 208 L C 3.063 180.151 176.870 0.363 0.000 1.083 208 L CA 0.971 55.964 54.840 0.255 0.000 0.752 208 L CB -0.518 41.701 42.059 0.268 0.000 0.899 208 L HN 0.438 nan 8.230 nan 0.000 0.433 209 A N 0.228 123.241 122.820 0.322 0.000 1.933 209 A HA -0.181 4.136 4.320 -0.004 0.000 0.218 209 A C 2.388 180.048 177.584 0.126 0.000 1.175 209 A CA 1.323 53.422 52.037 0.103 0.000 0.628 209 A CB -0.399 18.486 19.000 -0.192 0.000 0.814 209 A HN 0.334 nan 8.150 nan 0.000 0.444 210 R N 0.114 120.662 120.500 0.081 0.000 2.092 210 R HA -0.081 4.256 4.340 -0.004 0.000 0.231 210 R C 2.335 178.682 176.300 0.079 0.000 1.119 210 R CA 1.628 57.748 56.100 0.034 0.000 0.970 210 R CB -0.334 29.973 30.300 0.012 0.000 0.864 210 R HN 0.684 nan 8.270 nan 0.000 0.440 211 S N -0.006 115.764 115.700 0.117 0.000 2.524 211 S HA 0.229 4.697 4.470 -0.004 0.000 0.216 211 S C 0.998 175.690 174.600 0.153 0.000 0.987 211 S CA -0.107 58.160 58.200 0.113 0.000 0.909 211 S CB 0.310 63.565 63.200 0.093 0.000 0.781 211 S HN 0.267 nan 8.310 nan 0.000 0.521 212 A N 0.000 122.959 122.820 0.232 0.000 2.254 212 A HA 0.000 4.317 4.320 -0.004 0.000 0.244 212 A CA 0.000 52.202 52.037 0.275 0.000 0.836 212 A CB 0.000 19.260 19.000 0.433 0.000 0.831 212 A HN 0.000 nan 8.150 nan 0.000 0.486