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 3h6i_1_D DATA FIRST_RESID 9 DATA SEQUENCE PEQAMRERSE LARKGIARAK SVVALAYAGG VLFVAENPSR SLQKISELYD DATA SEQUENCE RVGFAAAGKF NEFDNLRRGG IQFADTRGYA YDRRDVTGRQ LANVYAQTLG DATA SEQUENCE TIFTEQAKPY EVELCVAEVA HYGETKRPEL YRITYDGSIA DEPHFVVMGG DATA SEQUENCE TTEPIANALK ESYAENASLT DALRIAVAAL RAXXXXXXXX XXXXXGVASL DATA SEQUENCE EVAVLDANRP RRAFRRITGS ALQALL 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.312 177.300 0.020 0.000 1.155 9 P CA 0.000 63.105 63.100 0.008 0.000 0.800 9 P CB 0.000 31.705 31.700 0.009 0.000 0.726 10 E N -0.349 119.865 120.200 0.022 0.000 2.290 10 E HA 0.130 4.480 4.350 -0.000 0.000 0.199 10 E C 1.706 178.328 176.600 0.036 0.000 0.912 10 E CA 0.616 57.036 56.400 0.033 0.000 0.924 10 E CB 0.392 30.109 29.700 0.028 0.000 0.901 10 E HN 0.356 nan 8.360 nan 0.000 0.487 11 Q N 0.389 120.203 119.800 0.023 0.000 2.084 11 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 11 Q C 2.036 178.046 176.000 0.017 0.000 0.978 11 Q CA 1.330 57.145 55.803 0.021 0.000 0.844 11 Q CB -0.011 28.734 28.738 0.012 0.000 0.898 11 Q HN 0.146 nan 8.270 nan 0.000 0.426 12 A N 0.820 123.643 122.820 0.006 0.000 1.877 12 A HA -0.223 4.096 4.320 -0.000 0.000 0.216 12 A C 2.048 179.626 177.584 -0.010 0.000 1.186 12 A CA 1.598 53.626 52.037 -0.016 0.000 0.620 12 A CB -0.545 18.434 19.000 -0.034 0.000 0.822 12 A HN 0.388 nan 8.150 nan 0.000 0.443 13 M N -0.630 118.990 119.600 0.033 0.000 2.117 13 M HA -0.164 4.316 4.480 -0.000 0.000 0.262 13 M C 2.315 178.715 176.300 0.167 0.000 1.065 13 M CA 2.051 57.420 55.300 0.116 0.000 1.114 13 M CB -0.175 32.530 32.600 0.175 0.000 1.361 13 M HN 0.518 nan 8.290 nan 0.000 0.408 14 R N 0.025 120.591 120.500 0.111 0.000 2.073 14 R HA -0.214 4.126 4.340 -0.000 0.000 0.234 14 R C 1.729 178.082 176.300 0.089 0.000 1.134 14 R CA 2.205 58.369 56.100 0.107 0.000 0.952 14 R CB -0.474 29.867 30.300 0.069 0.000 0.850 14 R HN 0.401 nan 8.270 nan 0.000 0.433 15 E N 0.158 120.388 120.200 0.050 0.000 2.077 15 E HA -0.138 4.211 4.350 -0.000 0.000 0.193 15 E C 2.284 178.899 176.600 0.025 0.000 0.989 15 E CA 1.654 58.070 56.400 0.026 0.000 0.800 15 E CB 0.052 29.754 29.700 0.002 0.000 0.746 15 E HN 0.348 nan 8.360 nan 0.000 0.452 16 R N -0.291 120.220 120.500 0.018 0.000 2.081 16 R HA -0.043 4.297 4.340 -0.000 0.000 0.235 16 R C 2.460 178.856 176.300 0.160 0.000 1.131 16 R CA 1.455 57.553 56.100 -0.003 0.000 0.960 16 R CB -0.177 29.966 30.300 -0.261 0.000 0.856 16 R HN 0.040 nan 8.270 nan 0.000 0.436 17 S N 0.804 116.695 115.700 0.318 0.000 2.368 17 S HA -0.120 4.350 4.470 -0.000 0.000 0.225 17 S C 1.672 176.265 174.600 -0.011 0.000 1.030 17 S CA 1.018 59.410 58.200 0.320 0.000 0.999 17 S CB -0.113 63.337 63.200 0.417 0.000 0.844 17 S HN 0.263 nan 8.310 nan 0.000 0.459 18 E N 1.244 121.463 120.200 0.032 0.000 2.077 18 E HA -0.063 4.287 4.350 -0.000 0.000 0.193 18 E C 2.088 178.650 176.600 -0.063 0.000 0.989 18 E CA 0.568 56.959 56.400 -0.014 0.000 0.800 18 E CB -0.491 29.218 29.700 0.014 0.000 0.746 18 E HN 0.440 nan 8.360 nan 0.000 0.452 19 L N 0.404 121.596 121.223 -0.052 0.000 2.046 19 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 19 L C 2.291 179.095 176.870 -0.110 0.000 1.077 19 L CA 1.593 56.399 54.840 -0.056 0.000 0.747 19 L CB -0.243 41.797 42.059 -0.031 0.000 0.896 19 L HN 0.060 nan 8.230 nan 0.000 0.432 20 A N -0.208 122.483 122.820 -0.216 0.000 1.902 20 A HA -0.262 4.057 4.320 -0.000 0.000 0.217 20 A C 2.418 179.762 177.584 -0.401 0.000 1.181 20 A CA 1.764 53.571 52.037 -0.383 0.000 0.623 20 A CB -0.643 17.851 19.000 -0.843 0.000 0.818 20 A HN 0.494 nan 8.150 nan 0.000 0.443 21 R N -0.097 120.155 120.500 -0.414 0.000 2.096 21 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 21 R C 2.078 178.331 176.300 -0.077 0.000 1.127 21 R CA 1.678 57.664 56.100 -0.189 0.000 0.968 21 R CB -0.210 30.042 30.300 -0.080 0.000 0.861 21 R HN 0.486 nan 8.270 nan 0.000 0.440 22 K N -0.705 119.652 120.400 -0.071 0.000 2.009 22 K HA -0.115 4.205 4.320 -0.000 0.000 0.210 22 K C 2.067 178.657 176.600 -0.016 0.000 1.049 22 K CA 1.566 57.835 56.287 -0.031 0.000 0.929 22 K CB -0.407 32.077 32.500 -0.026 0.000 0.714 22 K HN 0.370 nan 8.250 nan 0.000 0.440 23 G N 1.538 110.325 108.800 -0.022 0.000 2.422 23 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 23 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 23 G C 1.559 176.473 174.900 0.023 0.000 1.146 23 G CA 0.657 45.758 45.100 0.002 0.000 0.769 23 G HN 0.160 nan 8.290 nan 0.000 0.547 24 I N 1.316 121.897 120.570 0.019 0.000 2.252 24 I HA -0.112 4.058 4.170 -0.000 0.000 0.245 24 I C 3.228 179.369 176.117 0.040 0.000 1.102 24 I CA 0.904 62.231 61.300 0.046 0.000 1.385 24 I CB -0.152 37.883 38.000 0.059 0.000 1.064 24 I HN 0.223 nan 8.210 nan 0.000 0.414 25 A N 0.520 123.356 122.820 0.026 0.000 1.972 25 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 25 A C 2.429 180.028 177.584 0.025 0.000 1.169 25 A CA 1.432 53.484 52.037 0.025 0.000 0.635 25 A CB -0.585 18.426 19.000 0.017 0.000 0.810 25 A HN 0.345 nan 8.150 nan 0.000 0.446 26 R N -0.615 119.900 120.500 0.024 0.000 2.193 26 R HA 0.171 4.511 4.340 -0.000 0.000 0.213 26 R C 0.963 177.284 176.300 0.036 0.000 1.055 26 R CA 0.661 56.776 56.100 0.025 0.000 0.995 26 R CB -0.209 30.103 30.300 0.020 0.000 0.893 26 R HN 0.494 nan 8.270 nan 0.000 0.459 27 A N 1.265 124.115 122.820 0.049 0.000 2.271 27 A HA 0.289 4.609 4.320 -0.000 0.000 0.288 27 A C -0.396 177.223 177.584 0.057 0.000 1.094 27 A CA -0.561 51.517 52.037 0.067 0.000 0.828 27 A CB 0.492 19.553 19.000 0.101 0.000 1.091 27 A HN 0.066 nan 8.150 nan 0.000 0.493 28 K N 0.599 121.039 120.400 0.066 0.000 2.230 28 K HA 0.252 4.572 4.320 -0.000 0.000 0.253 28 K C 0.086 176.710 176.600 0.041 0.000 1.008 28 K CA 0.218 56.536 56.287 0.051 0.000 0.910 28 K CB 0.448 32.983 32.500 0.058 0.000 0.994 28 K HN 0.630 nan 8.250 nan 0.000 0.495 29 S N 0.261 115.979 115.700 0.029 0.000 2.578 29 S HA 0.491 4.961 4.470 -0.000 0.000 0.283 29 S C -0.353 174.257 174.600 0.016 0.000 1.195 29 S CA -0.901 57.312 58.200 0.020 0.000 1.050 29 S CB 1.408 64.619 63.200 0.019 0.000 1.012 29 S HN 0.280 nan 8.310 nan 0.000 0.511 30 V N 2.115 122.034 119.914 0.009 0.000 2.789 30 V HA 0.644 4.764 4.120 -0.000 0.000 0.311 30 V C -0.701 175.419 176.094 0.043 0.000 1.073 30 V CA -0.702 61.608 62.300 0.017 0.000 0.921 30 V CB 1.932 33.738 31.823 -0.029 0.000 1.009 30 V HN 0.626 nan 8.190 nan 0.000 0.426 31 V N 2.392 122.350 119.914 0.074 0.000 2.709 31 V HA 0.892 5.011 4.120 -0.000 0.000 0.308 31 V C -0.159 176.014 176.094 0.132 0.000 1.062 31 V CA -0.331 62.021 62.300 0.087 0.000 0.901 31 V CB 2.047 33.897 31.823 0.044 0.000 1.003 31 V HN 1.122 nan 8.190 nan 0.000 0.425 32 A N 5.923 128.820 122.820 0.127 0.000 2.335 32 A HA 0.959 5.279 4.320 -0.000 0.000 0.304 32 A C -1.242 176.365 177.584 0.038 0.000 1.118 32 A CA -0.428 51.640 52.037 0.052 0.000 0.757 32 A CB 1.178 20.249 19.000 0.119 0.000 1.188 32 A HN 1.076 nan 8.150 nan 0.000 0.460 33 L N -0.065 121.156 121.223 -0.003 0.000 2.393 33 L HA 0.980 5.320 4.340 -0.000 0.000 0.260 33 L C -0.002 176.954 176.870 0.143 0.000 1.002 33 L CA -0.963 53.954 54.840 0.128 0.000 0.818 33 L CB 1.440 43.640 42.059 0.235 0.000 1.369 33 L HN 0.789 nan 8.230 nan 0.000 0.412 34 A N 1.385 124.344 122.820 0.233 0.000 2.366 34 A HA 0.659 4.979 4.320 -0.000 0.000 0.272 34 A C -0.725 177.056 177.584 0.329 0.000 1.135 34 A CA -0.014 52.162 52.037 0.232 0.000 0.804 34 A CB -0.210 18.914 19.000 0.206 0.000 1.064 34 A HN 1.024 nan 8.150 nan 0.000 0.499 35 Y N -0.602 119.732 120.300 0.057 0.000 2.857 35 Y HA 0.684 5.233 4.550 -0.000 0.000 0.318 35 Y C 1.106 177.014 175.900 0.013 0.000 1.313 35 Y CA -0.354 57.759 58.100 0.023 0.000 1.117 35 Y CB 0.777 39.234 38.460 -0.004 0.000 1.344 35 Y HN 0.605 nan 8.280 nan 0.000 0.525 36 A N 0.675 123.441 122.820 -0.091 0.000 1.877 36 A HA 0.044 4.364 4.320 -0.000 0.000 0.216 36 A C 1.881 179.203 177.584 -0.437 0.000 1.186 36 A CA 1.808 53.734 52.037 -0.186 0.000 0.620 36 A CB -1.688 17.300 19.000 -0.019 0.000 0.822 36 A HN 1.167 nan 8.150 nan 0.000 0.443 37 G N -2.233 106.021 108.800 -0.909 0.000 3.088 37 G HA2 0.450 4.410 3.960 -0.000 0.000 0.212 37 G HA3 0.450 4.410 3.960 -0.000 0.000 0.212 37 G C 0.713 175.164 174.900 -0.749 0.000 1.173 37 G CA 0.788 45.467 45.100 -0.702 0.000 0.779 37 G HN 1.438 nan 8.290 nan 0.000 0.540 38 G N -1.329 106.910 108.800 -0.935 0.000 2.174 38 G HA2 0.149 4.109 3.960 -0.000 0.000 0.070 38 G HA3 0.149 4.109 3.960 -0.000 0.000 0.070 38 G C -1.305 173.475 174.900 -0.199 0.000 1.120 38 G CA 0.027 44.886 45.100 -0.403 0.000 1.194 38 G HN 0.611 nan 8.290 nan 0.000 0.435 39 V N 0.836 120.760 119.914 0.017 0.000 2.823 39 V HA 0.798 4.918 4.120 -0.000 0.000 0.312 39 V C -0.800 175.305 176.094 0.019 0.000 1.072 39 V CA -0.573 61.727 62.300 -0.001 0.000 0.937 39 V CB 1.702 33.394 31.823 -0.219 0.000 1.013 39 V HN 1.034 nan 8.190 nan 0.000 0.430 40 L N 3.986 125.141 121.223 -0.113 0.000 2.362 40 L HA 0.751 5.091 4.340 -0.000 0.000 0.275 40 L C -1.546 175.153 176.870 -0.285 0.000 0.998 40 L CA 0.106 54.845 54.840 -0.168 0.000 0.820 40 L CB 1.524 43.464 42.059 -0.199 0.000 1.270 40 L HN 0.459 nan 8.230 nan 0.000 0.415 41 F N 4.665 124.640 119.950 0.042 0.000 2.467 41 F HA 0.709 5.236 4.527 -0.000 0.000 0.336 41 F C -0.367 175.440 175.800 0.012 0.000 1.123 41 F CA -0.758 57.267 58.000 0.042 0.000 0.964 41 F CB 2.109 41.155 39.000 0.077 0.000 1.136 41 F HN 0.122 nan 8.300 nan 0.000 0.447 42 V N 2.819 122.851 119.914 0.197 0.000 2.525 42 V HA 0.875 4.994 4.120 -0.000 0.000 0.299 42 V C -0.609 175.538 176.094 0.087 0.000 1.034 42 V CA -0.816 61.545 62.300 0.102 0.000 0.863 42 V CB 1.497 33.345 31.823 0.042 0.000 0.999 42 V HN 0.914 nan 8.190 nan 0.000 0.423 43 A N 3.320 126.182 122.820 0.070 0.000 2.475 43 A HA 0.791 5.110 4.320 -0.000 0.000 0.301 43 A C -0.556 177.054 177.584 0.043 0.000 1.059 43 A CA -0.714 51.353 52.037 0.050 0.000 0.710 43 A CB 1.338 20.363 19.000 0.042 0.000 1.288 43 A HN 0.788 nan 8.150 nan 0.000 0.408 44 E N 1.451 121.673 120.200 0.037 0.000 2.104 44 E HA 0.230 4.579 4.350 -0.000 0.000 0.278 44 E C -0.966 175.661 176.600 0.046 0.000 1.127 44 E CA -0.041 56.379 56.400 0.034 0.000 0.897 44 E CB 0.440 30.158 29.700 0.029 0.000 1.043 44 E HN 0.428 nan 8.360 nan 0.000 0.410 45 N N 4.276 123.002 118.700 0.044 0.000 2.594 45 N HA 0.143 4.883 4.740 -0.000 0.000 0.280 45 N C -2.206 173.323 175.510 0.032 0.000 1.156 45 N CA -1.789 51.291 53.050 0.050 0.000 0.831 45 N CB 1.327 39.856 38.487 0.071 0.000 1.379 45 N HN 0.139 nan 8.380 nan 0.000 0.536 46 P HA -0.037 nan 4.420 nan 0.000 0.221 46 P C 0.396 177.697 177.300 0.001 0.000 1.150 46 P CA 0.395 63.501 63.100 0.009 0.000 0.800 46 P CB 0.396 32.099 31.700 0.004 0.000 0.787 47 S N 0.456 116.154 115.700 -0.005 0.000 2.576 47 S HA 0.099 4.569 4.470 -0.000 0.000 0.276 47 S C 1.500 176.096 174.600 -0.007 0.000 1.339 47 S CA -0.557 57.629 58.200 -0.024 0.000 1.039 47 S CB 0.510 63.673 63.200 -0.062 0.000 0.902 47 S HN 0.147 nan 8.310 nan 0.000 0.516 48 R N 1.739 122.231 120.500 -0.014 0.000 2.265 48 R HA 0.149 4.489 4.340 -0.000 0.000 0.194 48 R C 1.508 177.811 176.300 0.005 0.000 0.931 48 R CA 0.863 56.965 56.100 0.002 0.000 1.032 48 R CB -0.250 30.049 30.300 -0.001 0.000 0.980 48 R HN 0.609 nan 8.270 nan 0.000 0.497 49 S N 0.305 115.992 115.700 -0.021 0.000 2.549 49 S HA 0.259 4.729 4.470 -0.000 0.000 0.225 49 S C 0.661 175.232 174.600 -0.047 0.000 1.039 49 S CA -0.653 57.534 58.200 -0.021 0.000 0.942 49 S CB 0.224 63.404 63.200 -0.034 0.000 0.881 49 S HN 0.111 nan 8.310 nan 0.000 0.503 50 L N 3.000 124.144 121.223 -0.131 0.000 2.315 50 L HA 0.431 4.771 4.340 -0.000 0.000 0.278 50 L C -0.340 176.570 176.870 0.066 0.000 1.088 50 L CA -0.332 54.337 54.840 -0.286 0.000 0.899 50 L CB 0.579 42.196 42.059 -0.736 0.000 1.277 50 L HN 0.229 nan 8.230 nan 0.000 0.431 51 Q N 2.342 122.319 119.800 0.295 0.000 2.288 51 Q HA 0.171 4.511 4.340 -0.000 0.000 0.254 51 Q C 0.367 176.683 176.000 0.527 0.000 0.932 51 Q CA -0.059 55.953 55.803 0.348 0.000 0.902 51 Q CB 1.638 30.532 28.738 0.260 0.000 1.203 51 Q HN 0.437 nan 8.270 nan 0.000 0.415 52 K N 1.637 122.246 120.400 0.348 0.000 2.355 52 K HA 0.269 4.588 4.320 -0.000 0.000 0.198 52 K C -0.051 176.547 176.600 -0.003 0.000 1.039 52 K CA 0.327 56.730 56.287 0.193 0.000 1.075 52 K CB 0.710 33.238 32.500 0.047 0.000 0.870 52 K HN 0.474 nan 8.250 nan 0.000 0.540 53 I N 0.816 121.439 120.570 0.089 0.000 2.498 53 I HA 0.211 4.381 4.170 -0.000 0.000 0.290 53 I C -0.618 175.585 176.117 0.144 0.000 1.032 53 I CA -0.556 60.749 61.300 0.009 0.000 1.073 53 I CB 2.244 40.243 38.000 -0.001 0.000 1.251 53 I HN -0.136 nan 8.210 nan 0.000 0.426 54 S N 3.122 118.842 115.700 0.033 0.000 2.638 54 S HA 0.348 4.818 4.470 -0.000 0.000 0.274 54 S C -1.063 173.055 174.600 -0.802 0.000 1.157 54 S CA -0.842 57.189 58.200 -0.282 0.000 0.826 54 S CB 2.297 65.434 63.200 -0.104 0.000 1.139 54 S HN 0.668 nan 8.310 nan 0.000 0.474 55 E N 0.422 119.881 120.200 -1.235 0.000 2.301 55 E HA 0.439 4.789 4.350 -0.000 0.000 0.275 55 E C -0.362 176.059 176.600 -0.299 0.000 1.030 55 E CA -0.348 55.504 56.400 -0.913 0.000 0.852 55 E CB 0.569 29.813 29.700 -0.760 0.000 1.060 55 E HN 0.569 nan 8.360 nan 0.000 0.401 56 L N 3.083 124.267 121.223 -0.065 0.000 2.519 56 L HA 0.288 4.628 4.340 -0.000 0.000 0.194 56 L C 0.040 177.016 176.870 0.177 0.000 1.072 56 L CA -0.032 54.843 54.840 0.058 0.000 0.845 56 L CB 0.452 42.605 42.059 0.156 0.000 1.138 56 L HN 0.602 nan 8.230 nan 0.000 0.487 57 Y N -0.882 119.439 120.300 0.036 0.000 2.900 57 Y HA 0.149 4.699 4.550 -0.000 0.000 0.318 57 Y C 0.317 176.259 175.900 0.069 0.000 1.457 57 Y CA -0.862 57.270 58.100 0.053 0.000 1.082 57 Y CB 0.740 39.243 38.460 0.071 0.000 1.419 57 Y HN -0.098 nan 8.280 nan 0.000 0.459 58 D N 0.032 120.403 120.400 -0.048 0.000 2.123 58 D HA -0.100 4.540 4.640 -0.000 0.000 0.196 58 D C 1.118 177.459 176.300 0.069 0.000 0.992 58 D CA 1.602 55.586 54.000 -0.028 0.000 0.833 58 D CB 0.181 40.971 40.800 -0.017 0.000 0.954 58 D HN 0.287 nan 8.370 nan 0.000 0.455 59 R N -0.156 120.405 120.500 0.102 0.000 2.508 59 R HA 0.266 4.606 4.340 -0.000 0.000 0.300 59 R C -0.276 176.119 176.300 0.159 0.000 0.970 59 R CA -0.140 55.996 56.100 0.060 0.000 1.102 59 R CB 0.696 30.911 30.300 -0.142 0.000 1.246 59 R HN 0.028 nan 8.270 nan 0.000 0.539 60 V N 0.299 120.347 119.914 0.222 0.000 2.513 60 V HA 0.760 4.880 4.120 -0.000 0.000 0.299 60 V C 0.498 176.769 176.094 0.296 0.000 1.035 60 V CA -0.915 61.543 62.300 0.263 0.000 0.889 60 V CB 1.883 33.855 31.823 0.248 0.000 0.988 60 V HN 0.270 nan 8.190 nan 0.000 0.440 61 G N 2.219 111.247 108.800 0.380 0.000 2.537 61 G HA2 0.744 4.704 3.960 -0.000 0.000 0.308 61 G HA3 0.744 4.704 3.960 -0.000 0.000 0.308 61 G C -1.858 173.233 174.900 0.317 0.000 1.237 61 G CA -0.544 44.794 45.100 0.396 0.000 0.968 61 G HN 0.531 nan 8.290 nan 0.000 0.481 62 F N 0.791 120.662 119.950 -0.131 0.000 2.547 62 F HA 0.748 5.275 4.527 -0.000 0.000 0.316 62 F C -0.260 175.285 175.800 -0.426 0.000 1.121 62 F CA -0.714 57.178 58.000 -0.181 0.000 0.911 62 F CB 2.137 41.079 39.000 -0.097 0.000 1.179 62 F HN 0.759 nan 8.300 nan 0.000 0.443 63 A N 4.138 126.395 122.820 -0.937 0.000 2.486 63 A HA 0.979 5.298 4.320 -0.000 0.000 0.300 63 A C -1.737 175.276 177.584 -0.951 0.000 1.048 63 A CA -0.128 51.439 52.037 -0.783 0.000 0.696 63 A CB 1.374 20.113 19.000 -0.436 0.000 1.278 63 A HN 1.573 nan 8.150 nan 0.000 0.405 64 A N 0.304 122.596 122.820 -0.881 0.000 2.587 64 A HA 0.996 5.316 4.320 -0.000 0.000 0.293 64 A C -0.510 176.573 177.584 -0.835 0.000 1.087 64 A CA -0.033 51.441 52.037 -0.939 0.000 0.692 64 A CB 1.409 19.665 19.000 -1.239 0.000 1.291 64 A HN 2.567 nan 8.150 nan 0.000 0.407 65 A N -0.208 122.299 122.820 -0.522 0.000 2.414 65 A HA 1.013 5.333 4.320 -0.000 0.000 0.306 65 A C 0.308 177.906 177.584 0.023 0.000 1.054 65 A CA 0.261 52.172 52.037 -0.210 0.000 0.724 65 A CB 1.224 20.171 19.000 -0.088 0.000 1.267 65 A HN 2.880 nan 8.150 nan 0.000 0.418 66 G N 0.573 109.516 108.800 0.240 0.000 2.265 66 G HA2 0.103 4.063 3.960 -0.000 0.000 0.246 66 G HA3 0.103 4.063 3.960 -0.000 0.000 0.246 66 G C -0.587 174.530 174.900 0.363 0.000 1.299 66 G CA -0.406 44.862 45.100 0.280 0.000 1.117 66 G HN 0.826 nan 8.290 nan 0.000 0.485 67 K N 0.504 121.014 120.400 0.182 0.000 2.378 67 K HA 0.380 4.700 4.320 -0.000 0.000 0.288 67 K C 1.272 177.683 176.600 -0.315 0.000 1.057 67 K CA -0.187 56.096 56.287 -0.006 0.000 0.971 67 K CB 0.134 32.588 32.500 -0.076 0.000 0.975 67 K HN 0.433 nan 8.250 nan 0.000 0.475 68 F N 5.066 124.659 119.950 -0.595 0.000 2.043 68 F HA -0.372 4.155 4.527 -0.000 0.000 0.297 68 F C 1.681 176.960 175.800 -0.868 0.000 1.118 68 F CA 2.676 59.985 58.000 -1.152 0.000 1.202 68 F CB -0.375 38.286 39.000 -0.565 0.000 0.965 68 F HN 0.818 nan 8.300 nan 0.000 0.482 69 N N -0.604 117.847 118.700 -0.415 0.000 2.258 69 N HA -0.233 4.507 4.740 -0.000 0.000 0.187 69 N C 1.447 176.674 175.510 -0.471 0.000 1.012 69 N CA 1.832 54.661 53.050 -0.369 0.000 0.870 69 N CB -0.622 37.778 38.487 -0.145 0.000 0.977 69 N HN 0.554 nan 8.380 nan 0.000 0.434 70 E N -0.225 119.645 120.200 -0.550 0.000 2.086 70 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 70 E C 1.530 177.954 176.600 -0.293 0.000 0.975 70 E CA 1.042 57.043 56.400 -0.665 0.000 0.813 70 E CB -0.176 28.929 29.700 -0.990 0.000 0.768 70 E HN 0.672 nan 8.360 nan 0.000 0.457 71 F N 0.875 120.690 119.950 -0.225 0.000 2.367 71 F HA 0.118 4.645 4.527 -0.000 0.000 0.298 71 F C 1.621 177.350 175.800 -0.119 0.000 1.094 71 F CA 0.743 58.701 58.000 -0.069 0.000 1.409 71 F CB -0.515 38.483 39.000 -0.004 0.000 1.064 71 F HN -0.147 nan 8.300 nan 0.000 0.528 72 D N 0.793 120.954 120.400 -0.398 0.000 2.144 72 D HA -0.205 4.435 4.640 -0.000 0.000 0.200 72 D C 1.971 178.149 176.300 -0.203 0.000 0.978 72 D CA 1.354 55.103 54.000 -0.418 0.000 0.833 72 D CB -0.316 39.899 40.800 -0.975 0.000 0.961 72 D HN 0.259 nan 8.370 nan 0.000 0.470 73 N N -0.596 118.009 118.700 -0.159 0.000 2.166 73 N HA -0.083 4.657 4.740 -0.000 0.000 0.186 73 N C 1.696 177.248 175.510 0.071 0.000 1.019 73 N CA 0.962 53.999 53.050 -0.021 0.000 0.856 73 N CB -0.105 38.405 38.487 0.039 0.000 0.993 73 N HN 0.241 nan 8.380 nan 0.000 0.426 74 L N -0.286 121.021 121.223 0.140 0.000 2.179 74 L HA 0.011 4.351 4.340 -0.000 0.000 0.208 74 L C 2.583 179.518 176.870 0.107 0.000 1.096 74 L CA 0.555 55.537 54.840 0.236 0.000 0.779 74 L CB -0.380 41.849 42.059 0.284 0.000 0.922 74 L HN 0.222 nan 8.230 nan 0.000 0.443 75 R N 0.756 121.132 120.500 -0.207 0.000 2.073 75 R HA -0.162 4.178 4.340 -0.000 0.000 0.234 75 R C 2.462 178.606 176.300 -0.259 0.000 1.134 75 R CA 1.496 57.204 56.100 -0.654 0.000 0.952 75 R CB -0.078 29.810 30.300 -0.687 0.000 0.850 75 R HN 0.249 nan 8.270 nan 0.000 0.433 76 R N -0.608 119.812 120.500 -0.133 0.000 2.081 76 R HA -0.086 4.253 4.340 -0.000 0.000 0.235 76 R C 2.395 178.688 176.300 -0.012 0.000 1.131 76 R CA 1.407 57.470 56.100 -0.062 0.000 0.960 76 R CB -0.552 29.724 30.300 -0.040 0.000 0.856 76 R HN 0.422 nan 8.270 nan 0.000 0.436 77 G N -0.027 108.789 108.800 0.028 0.000 2.422 77 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.218 77 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.218 77 G C 1.449 176.376 174.900 0.046 0.000 1.146 77 G CA 0.804 45.938 45.100 0.056 0.000 0.769 77 G HN 0.461 nan 8.290 nan 0.000 0.547 78 G N 0.884 109.702 108.800 0.030 0.000 2.394 78 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.215 78 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.215 78 G C 1.743 176.672 174.900 0.048 0.000 1.165 78 G CA 0.580 45.654 45.100 -0.043 0.000 0.784 78 G HN 0.427 nan 8.290 nan 0.000 0.535 79 I N 0.070 120.652 120.570 0.020 0.000 2.286 79 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 79 I C 2.871 179.024 176.117 0.059 0.000 1.115 79 I CA 1.141 62.467 61.300 0.042 0.000 1.392 79 I CB -0.154 37.842 38.000 -0.008 0.000 1.065 79 I HN 0.236 nan 8.210 nan 0.000 0.418 80 Q N 0.335 120.163 119.800 0.048 0.000 2.050 80 Q HA -0.252 4.088 4.340 -0.000 0.000 0.202 80 Q C 2.237 178.257 176.000 0.033 0.000 0.980 80 Q CA 1.931 57.757 55.803 0.038 0.000 0.840 80 Q CB -0.118 28.645 28.738 0.042 0.000 0.898 80 Q HN 0.450 nan 8.270 nan 0.000 0.424 81 F N 0.480 120.398 119.950 -0.054 0.000 2.075 81 F HA -0.180 4.347 4.527 -0.000 0.000 0.297 81 F C 2.024 177.782 175.800 -0.072 0.000 1.113 81 F CA 1.607 59.564 58.000 -0.073 0.000 1.218 81 F CB -0.535 38.383 39.000 -0.137 0.000 0.984 81 F HN 0.106 nan 8.300 nan 0.000 0.472 82 A N -0.000 122.803 122.820 -0.027 0.000 1.902 82 A HA -0.206 4.113 4.320 -0.000 0.000 0.217 82 A C 1.937 179.417 177.584 -0.174 0.000 1.181 82 A CA 2.070 54.006 52.037 -0.170 0.000 0.623 82 A CB -1.088 17.907 19.000 -0.009 0.000 0.818 82 A HN 0.465 nan 8.150 nan 0.000 0.443 83 D N -0.784 119.645 120.400 0.048 0.000 2.144 83 D HA -0.070 4.570 4.640 -0.000 0.000 0.200 83 D C 1.985 178.310 176.300 0.041 0.000 0.978 83 D CA 1.727 55.810 54.000 0.139 0.000 0.833 83 D CB -0.533 40.327 40.800 0.100 0.000 0.961 83 D HN 0.403 nan 8.370 nan 0.000 0.470 84 T N 0.693 115.203 114.554 -0.074 0.000 2.812 84 T HA -0.062 4.288 4.350 -0.000 0.000 0.264 84 T C 1.927 176.571 174.700 -0.092 0.000 1.042 84 T CA 0.637 62.691 62.100 -0.077 0.000 1.140 84 T CB 0.202 68.993 68.868 -0.128 0.000 0.870 84 T HN 0.007 nan 8.240 nan 0.000 0.445 85 R N 0.813 121.150 120.500 -0.272 0.000 2.075 85 R HA 0.056 4.396 4.340 -0.000 0.000 0.232 85 R C 2.786 179.086 176.300 -0.000 0.000 1.126 85 R CA 1.371 57.363 56.100 -0.180 0.000 0.963 85 R CB -1.244 28.792 30.300 -0.440 0.000 0.858 85 R HN 0.483 nan 8.270 nan 0.000 0.435 86 G N -0.620 108.143 108.800 -0.061 0.000 2.422 86 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 86 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 86 G C 1.384 176.371 174.900 0.146 0.000 1.140 86 G CA 0.352 45.490 45.100 0.064 0.000 0.775 86 G HN 0.338 nan 8.290 nan 0.000 0.545 87 Y N 1.710 122.015 120.300 0.008 0.000 2.243 87 Y HA 0.253 4.802 4.550 -0.000 0.000 0.293 87 Y C 2.772 178.620 175.900 -0.087 0.000 1.124 87 Y CA 0.949 59.039 58.100 -0.018 0.000 1.159 87 Y CB -0.182 38.262 38.460 -0.027 0.000 1.008 87 Y HN 0.207 nan 8.280 nan 0.000 0.527 88 A N -1.472 121.250 122.820 -0.163 0.000 2.067 88 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 88 A C 0.990 178.149 177.584 -0.708 0.000 1.156 88 A CA 1.253 53.020 52.037 -0.450 0.000 0.683 88 A CB -0.551 18.186 19.000 -0.437 0.000 0.808 88 A HN 0.559 nan 8.150 nan 0.000 0.455 89 Y N -0.321 119.905 120.300 -0.123 0.000 2.941 89 Y HA 0.383 4.933 4.550 -0.000 0.000 0.133 89 Y C -0.135 175.716 175.900 -0.081 0.000 0.874 89 Y CA -0.043 57.999 58.100 -0.097 0.000 1.843 89 Y CB 0.121 38.531 38.460 -0.083 0.000 1.233 89 Y HN 0.383 nan 8.280 nan 0.000 0.325 90 D N -2.079 118.405 120.400 0.141 0.000 2.615 90 D HA 0.326 4.966 4.640 -0.000 0.000 0.267 90 D C -0.089 176.281 176.300 0.118 0.000 1.236 90 D CA -0.819 53.230 54.000 0.083 0.000 0.839 90 D CB 0.988 41.825 40.800 0.062 0.000 1.380 90 D HN 0.001 nan 8.370 nan 0.000 0.433 91 R N -0.443 120.156 120.500 0.166 0.000 2.152 91 R HA -0.046 4.294 4.340 -0.000 0.000 0.232 91 R C 1.818 178.275 176.300 0.262 0.000 1.117 91 R CA 0.851 57.133 56.100 0.303 0.000 0.981 91 R CB -0.146 30.357 30.300 0.338 0.000 0.870 91 R HN 0.393 nan 8.270 nan 0.000 0.451 92 R N 0.896 121.487 120.500 0.151 0.000 2.235 92 R HA -0.128 4.212 4.340 -0.000 0.000 0.213 92 R C 1.366 177.706 176.300 0.066 0.000 1.059 92 R CA 1.281 57.442 56.100 0.102 0.000 0.997 92 R CB -0.045 30.238 30.300 -0.028 0.000 0.884 92 R HN 0.173 nan 8.270 nan 0.000 0.462 93 D N -0.540 119.874 120.400 0.024 0.000 2.178 93 D HA -0.086 4.554 4.640 -0.000 0.000 0.202 93 D C -0.100 176.162 176.300 -0.063 0.000 0.974 93 D CA 0.498 54.473 54.000 -0.041 0.000 0.841 93 D CB 0.317 41.078 40.800 -0.065 0.000 0.953 93 D HN -0.096 nan 8.370 nan 0.000 0.478 94 V N 1.339 121.190 119.914 -0.105 0.000 2.470 94 V HA 0.344 4.464 4.120 -0.000 0.000 0.276 94 V C 0.610 176.704 176.094 -0.001 0.000 1.040 94 V CA 0.369 62.566 62.300 -0.170 0.000 1.008 94 V CB 0.579 32.023 31.823 -0.631 0.000 0.990 94 V HN 0.375 nan 8.190 nan 0.000 0.477 95 T N 1.226 115.789 114.554 0.015 0.000 2.841 95 T HA 0.574 4.924 4.350 -0.000 0.000 0.296 95 T C 1.103 175.819 174.700 0.027 0.000 1.166 95 T CA -0.007 62.130 62.100 0.061 0.000 1.007 95 T CB 1.708 70.608 68.868 0.054 0.000 1.253 95 T HN 0.559 nan 8.240 nan 0.000 0.511 96 G N 0.109 108.943 108.800 0.057 0.000 2.418 96 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.217 96 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.217 96 G C 1.433 176.096 174.900 -0.394 0.000 1.158 96 G CA 0.792 45.885 45.100 -0.011 0.000 0.771 96 G HN 0.866 nan 8.290 nan 0.000 0.545 97 R N 0.250 120.498 120.500 -0.420 0.000 2.083 97 R HA -0.134 4.206 4.340 -0.000 0.000 0.237 97 R C 2.500 178.597 176.300 -0.338 0.000 1.137 97 R CA 1.997 57.775 56.100 -0.537 0.000 0.951 97 R CB -0.607 29.589 30.300 -0.174 0.000 0.851 97 R HN 0.478 nan 8.270 nan 0.000 0.434 98 Q N 0.305 119.991 119.800 -0.191 0.000 2.061 98 Q HA -0.173 4.166 4.340 -0.000 0.000 0.204 98 Q C 2.348 178.208 176.000 -0.235 0.000 0.984 98 Q CA 1.858 57.576 55.803 -0.142 0.000 0.846 98 Q CB -0.062 28.662 28.738 -0.024 0.000 0.902 98 Q HN 0.425 nan 8.270 nan 0.000 0.421 99 L N -0.327 120.775 121.223 -0.202 0.000 2.109 99 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 99 L C 2.450 179.163 176.870 -0.262 0.000 1.086 99 L CA 0.910 55.579 54.840 -0.285 0.000 0.760 99 L CB -0.399 41.611 42.059 -0.083 0.000 0.910 99 L HN 0.225 nan 8.230 nan 0.000 0.437 100 A N -0.075 122.637 122.820 -0.180 0.000 1.898 100 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 100 A C 2.122 179.637 177.584 -0.114 0.000 1.181 100 A CA 1.814 53.804 52.037 -0.079 0.000 0.620 100 A CB -0.640 18.175 19.000 -0.307 0.000 0.819 100 A HN 0.419 nan 8.150 nan 0.000 0.442 101 N N 0.456 119.028 118.700 -0.213 0.000 2.104 101 N HA -0.142 4.597 4.740 -0.000 0.000 0.190 101 N C 1.618 176.996 175.510 -0.219 0.000 1.024 101 N CA 1.870 54.810 53.050 -0.183 0.000 0.853 101 N CB -0.438 37.938 38.487 -0.184 0.000 1.008 101 N HN 0.192 nan 8.380 nan 0.000 0.424 102 V N 0.281 119.968 119.914 -0.377 0.000 2.427 102 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 102 V C 1.795 177.688 176.094 -0.335 0.000 1.051 102 V CA 1.297 63.283 62.300 -0.523 0.000 1.048 102 V CB -0.781 30.413 31.823 -1.048 0.000 0.666 102 V HN 0.259 nan 8.190 nan 0.000 0.456 103 Y N 0.668 120.860 120.300 -0.181 0.000 2.242 103 Y HA -0.067 4.483 4.550 -0.000 0.000 0.291 103 Y C 2.509 178.361 175.900 -0.080 0.000 1.137 103 Y CA 0.727 58.775 58.100 -0.087 0.000 1.181 103 Y CB -1.114 37.334 38.460 -0.019 0.000 0.989 103 Y HN 0.187 nan 8.280 nan 0.000 0.527 104 A N -0.017 122.836 122.820 0.055 0.000 1.877 104 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 104 A C 2.190 179.755 177.584 -0.032 0.000 1.186 104 A CA 1.649 53.680 52.037 -0.009 0.000 0.620 104 A CB -0.538 18.438 19.000 -0.039 0.000 0.822 104 A HN 0.378 nan 8.150 nan 0.000 0.443 105 Q N -0.502 119.263 119.800 -0.059 0.000 2.084 105 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 105 Q C 2.203 178.176 176.000 -0.044 0.000 0.978 105 Q CA 2.045 57.811 55.803 -0.061 0.000 0.844 105 Q CB -0.984 27.697 28.738 -0.095 0.000 0.898 105 Q HN 0.694 nan 8.270 nan 0.000 0.426 106 T N 1.948 116.478 114.554 -0.040 0.000 2.737 106 T HA -0.042 4.308 4.350 -0.000 0.000 0.265 106 T C 2.144 176.822 174.700 -0.036 0.000 1.038 106 T CA 0.748 62.830 62.100 -0.030 0.000 1.144 106 T CB -0.225 68.648 68.868 0.009 0.000 0.866 106 T HN 0.122 nan 8.240 nan 0.000 0.434 107 L N 0.749 121.973 121.223 0.001 0.000 2.093 107 L HA 0.039 4.379 4.340 -0.000 0.000 0.208 107 L C 3.008 179.897 176.870 0.031 0.000 1.085 107 L CA 1.194 56.033 54.840 -0.001 0.000 0.755 107 L CB -0.895 41.185 42.059 0.034 0.000 0.904 107 L HN 0.370 nan 8.230 nan 0.000 0.435 108 G N -0.911 107.896 108.800 0.011 0.000 2.440 108 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 108 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 108 G C 1.579 176.533 174.900 0.090 0.000 1.154 108 G CA 1.346 46.470 45.100 0.041 0.000 0.767 108 G HN 0.277 nan 8.290 nan 0.000 0.552 109 T N 1.029 115.601 114.554 0.030 0.000 2.857 109 T HA 0.037 4.387 4.350 -0.000 0.000 0.266 109 T C 2.389 177.093 174.700 0.007 0.000 1.048 109 T CA 0.663 62.772 62.100 0.015 0.000 1.139 109 T CB -0.079 68.779 68.868 -0.016 0.000 0.874 109 T HN 0.238 nan 8.240 nan 0.000 0.455 110 I N 0.329 120.883 120.570 -0.026 0.000 2.202 110 I HA -0.112 4.057 4.170 -0.000 0.000 0.242 110 I C 2.057 178.197 176.117 0.038 0.000 1.091 110 I CA 1.222 62.475 61.300 -0.077 0.000 1.368 110 I CB -0.330 37.488 38.000 -0.304 0.000 1.058 110 I HN 0.149 nan 8.210 nan 0.000 0.410 111 F N 1.385 121.322 119.950 -0.023 0.000 2.250 111 F HA -0.237 4.290 4.527 -0.000 0.000 0.301 111 F C 2.249 178.066 175.800 0.027 0.000 1.077 111 F CA 1.779 59.802 58.000 0.038 0.000 1.348 111 F CB -0.235 38.806 39.000 0.067 0.000 1.040 111 F HN -0.017 nan 8.300 nan 0.000 0.509 112 T N -1.777 112.810 114.554 0.056 0.000 3.023 112 T HA 0.043 4.393 4.350 -0.000 0.000 0.249 112 T C 1.313 175.989 174.700 -0.040 0.000 1.050 112 T CA 0.769 62.864 62.100 -0.008 0.000 1.088 112 T CB 0.165 69.076 68.868 0.072 0.000 0.946 112 T HN 0.052 nan 8.240 nan 0.000 0.480 113 E N 0.432 120.615 120.200 -0.028 0.000 2.490 113 E HA 0.227 4.577 4.350 -0.000 0.000 0.209 113 E C 0.623 177.204 176.600 -0.031 0.000 0.971 113 E CA 0.128 56.511 56.400 -0.028 0.000 0.988 113 E CB 0.502 30.192 29.700 -0.016 0.000 1.029 113 E HN 0.459 nan 8.360 nan 0.000 0.496 114 Q N -0.716 119.063 119.800 -0.036 0.000 2.180 114 Q HA 0.547 4.887 4.340 -0.000 0.000 0.241 114 Q C 0.782 176.765 176.000 -0.028 0.000 0.970 114 Q CA 0.006 55.798 55.803 -0.017 0.000 0.919 114 Q CB 1.438 30.180 28.738 0.005 0.000 1.222 114 Q HN 0.111 nan 8.270 nan 0.000 0.482 115 A N 1.178 123.993 122.820 -0.008 0.000 1.898 115 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 115 A C 0.786 178.356 177.584 -0.023 0.000 1.181 115 A CA 1.364 53.390 52.037 -0.018 0.000 0.620 115 A CB 0.118 19.116 19.000 -0.003 0.000 0.819 115 A HN 0.529 nan 8.150 nan 0.000 0.442 116 K N 0.313 120.721 120.400 0.013 0.000 2.324 116 K HA 0.437 4.756 4.320 -0.000 0.000 0.253 116 K C -3.080 173.572 176.600 0.086 0.000 0.932 116 K CA -2.419 53.886 56.287 0.030 0.000 0.799 116 K CB 2.019 34.547 32.500 0.048 0.000 1.154 116 K HN 0.047 nan 8.250 nan 0.000 0.425 117 P HA 0.081 nan 4.420 nan 0.000 0.279 117 P C -0.951 176.553 177.300 0.340 0.000 1.252 117 P CA -0.408 62.829 63.100 0.229 0.000 0.811 117 P CB 0.452 32.349 31.700 0.328 0.000 1.035 118 Y N 0.641 121.046 120.300 0.176 0.000 2.544 118 Y HA 0.021 4.570 4.550 -0.000 0.000 0.330 118 Y C 1.345 177.331 175.900 0.142 0.000 1.136 118 Y CA 0.032 58.216 58.100 0.139 0.000 1.417 118 Y CB -0.174 38.370 38.460 0.141 0.000 1.229 118 Y HN 0.377 nan 8.280 nan 0.000 0.532 119 E N 3.304 123.611 120.200 0.179 0.000 2.110 119 E HA 0.305 4.655 4.350 -0.000 0.000 0.300 119 E C -0.698 175.991 176.600 0.149 0.000 1.278 119 E CA -0.297 56.170 56.400 0.112 0.000 1.365 119 E CB -0.044 29.683 29.700 0.046 0.000 1.283 119 E HN 0.391 nan 8.360 nan 0.000 0.490 120 V N -2.052 117.993 119.914 0.218 0.000 3.130 120 V HA 0.588 4.708 4.120 -0.000 0.000 0.310 120 V C -0.724 175.466 176.094 0.160 0.000 1.158 120 V CA -0.999 61.422 62.300 0.203 0.000 1.029 120 V CB 2.517 34.491 31.823 0.251 0.000 1.057 120 V HN 0.203 nan 8.190 nan 0.000 0.436 121 E N 1.337 121.567 120.200 0.051 0.000 2.278 121 E HA 0.640 4.990 4.350 -0.000 0.000 0.272 121 E C -2.155 174.363 176.600 -0.137 0.000 0.890 121 E CA -0.678 55.721 56.400 -0.002 0.000 0.770 121 E CB 2.217 31.927 29.700 0.017 0.000 1.212 121 E HN 0.668 nan 8.360 nan 0.000 0.415 122 L N 2.429 123.553 121.223 -0.164 0.000 2.342 122 L HA 0.519 4.859 4.340 -0.000 0.000 0.271 122 L C -0.825 175.917 176.870 -0.214 0.000 1.008 122 L CA -0.817 53.836 54.840 -0.313 0.000 0.818 122 L CB 1.728 43.566 42.059 -0.368 0.000 1.296 122 L HN 0.637 nan 8.230 nan 0.000 0.427 123 C N 3.134 122.270 119.300 -0.273 0.000 2.364 123 C HA 0.833 5.293 4.460 -0.000 0.000 0.324 123 C C -0.746 174.248 174.990 0.007 0.000 1.234 123 C CA -0.491 58.491 59.018 -0.060 0.000 1.417 123 C CB 0.740 28.502 27.740 0.037 0.000 2.101 123 C HN 0.522 nan 8.230 nan 0.000 0.466 124 V N 5.905 125.931 119.914 0.188 0.000 2.417 124 V HA 0.822 4.942 4.120 -0.000 0.000 0.291 124 V C 0.490 176.828 176.094 0.405 0.000 1.024 124 V CA -0.014 62.469 62.300 0.305 0.000 0.861 124 V CB 1.352 33.355 31.823 0.300 0.000 0.985 124 V HN 1.139 nan 8.190 nan 0.000 0.436 125 A N 4.197 127.278 122.820 0.436 0.000 2.380 125 A HA 0.920 5.240 4.320 -0.000 0.000 0.315 125 A C -0.694 177.090 177.584 0.332 0.000 1.101 125 A CA -0.629 51.631 52.037 0.371 0.000 0.771 125 A CB 1.795 20.982 19.000 0.312 0.000 1.287 125 A HN 0.812 nan 8.150 nan 0.000 0.436 126 E N 0.573 120.923 120.200 0.250 0.000 2.292 126 E HA 0.564 4.914 4.350 -0.000 0.000 0.272 126 E C -1.107 175.567 176.600 0.122 0.000 0.881 126 E CA -0.702 55.818 56.400 0.199 0.000 0.754 126 E CB 2.066 31.896 29.700 0.216 0.000 1.201 126 E HN 0.847 nan 8.360 nan 0.000 0.425 127 V N 0.536 120.503 119.914 0.088 0.000 3.177 127 V HA 0.931 5.051 4.120 -0.000 0.000 0.319 127 V C 0.242 176.349 176.094 0.021 0.000 1.125 127 V CA -0.464 61.861 62.300 0.042 0.000 1.029 127 V CB 1.151 32.990 31.823 0.025 0.000 1.119 127 V HN 0.819 nan 8.190 nan 0.000 0.452 128 A N -0.137 122.696 122.820 0.022 0.000 2.346 128 A HA 0.515 4.835 4.320 -0.000 0.000 0.252 128 A C 0.039 177.636 177.584 0.021 0.000 1.089 128 A CA -0.052 52.017 52.037 0.052 0.000 0.797 128 A CB -0.577 18.454 19.000 0.052 0.000 1.047 128 A HN 1.065 nan 8.150 nan 0.000 0.494 129 H N -1.212 117.910 119.070 0.087 0.000 2.603 129 H HA 0.286 4.842 4.556 -0.000 0.000 0.370 129 H C -0.348 175.060 175.328 0.133 0.000 1.225 129 H CA 0.752 56.871 56.048 0.119 0.000 1.410 129 H CB 0.193 30.020 29.762 0.108 0.000 1.495 129 H HN 0.621 nan 8.280 nan 0.000 0.602 130 Y N 0.817 121.199 120.300 0.136 0.000 2.717 130 Y HA 0.116 4.666 4.550 -0.000 0.000 0.330 130 Y C 1.406 177.353 175.900 0.078 0.000 1.217 130 Y CA 1.282 59.431 58.100 0.082 0.000 1.506 130 Y CB -0.163 38.339 38.460 0.071 0.000 1.268 130 Y HN 0.896 nan 8.280 nan 0.000 0.561 131 G N 3.705 112.198 108.800 -0.512 0.000 2.148 131 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.254 131 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.254 131 G C -0.003 174.806 174.900 -0.151 0.000 0.981 131 G CA 0.317 45.169 45.100 -0.412 0.000 0.670 131 G HN 0.629 nan 8.290 nan 0.000 0.528 132 E N -0.061 120.100 120.200 -0.065 0.000 2.235 132 E HA 0.626 4.976 4.350 -0.000 0.000 0.265 132 E C -0.158 176.434 176.600 -0.013 0.000 0.940 132 E CA -0.206 56.189 56.400 -0.009 0.000 0.819 132 E CB 1.343 31.078 29.700 0.059 0.000 1.206 132 E HN 0.301 nan 8.360 nan 0.000 0.409 133 T N -0.157 114.394 114.554 -0.006 0.000 2.912 133 T HA 0.518 4.868 4.350 -0.000 0.000 0.326 133 T C -0.500 174.204 174.700 0.007 0.000 1.080 133 T CA -0.899 61.197 62.100 -0.008 0.000 1.000 133 T CB 0.658 69.515 68.868 -0.018 0.000 1.008 133 T HN 0.305 nan 8.240 nan 0.000 0.473 134 K N 2.485 122.893 120.400 0.014 0.000 2.501 134 K HA 0.454 4.774 4.320 -0.000 0.000 0.252 134 K C -0.557 176.050 176.600 0.012 0.000 0.934 134 K CA -0.848 55.452 56.287 0.023 0.000 0.797 134 K CB 2.009 34.539 32.500 0.050 0.000 1.270 134 K HN 0.499 nan 8.250 nan 0.000 0.431 135 R N 3.236 123.741 120.500 0.007 0.000 2.491 135 R HA 0.166 4.506 4.340 -0.000 0.000 0.283 135 R C -2.238 174.061 176.300 -0.001 0.000 1.072 135 R CA -1.489 54.612 56.100 0.001 0.000 1.048 135 R CB 0.155 30.453 30.300 -0.002 0.000 0.983 135 R HN 0.384 nan 8.270 nan 0.000 0.450 136 P HA -0.076 nan 4.420 nan 0.000 0.266 136 P C -0.895 176.389 177.300 -0.028 0.000 1.195 136 P CA 0.480 63.578 63.100 -0.003 0.000 0.768 136 P CB 0.566 32.260 31.700 -0.010 0.000 0.838 137 E N 1.973 122.167 120.200 -0.011 0.000 2.183 137 E HA 0.509 4.859 4.350 -0.000 0.000 0.271 137 E C -0.950 175.569 176.600 -0.135 0.000 0.919 137 E CA -0.705 55.630 56.400 -0.109 0.000 0.781 137 E CB 1.253 30.951 29.700 -0.005 0.000 1.140 137 E HN 0.206 nan 8.360 nan 0.000 0.402 138 L N 3.001 124.010 121.223 -0.357 0.000 2.409 138 L HA 0.397 4.737 4.340 -0.000 0.000 0.272 138 L C -1.424 175.195 176.870 -0.417 0.000 0.980 138 L CA -0.501 54.206 54.840 -0.222 0.000 0.826 138 L CB 0.981 42.957 42.059 -0.139 0.000 1.268 138 L HN 0.478 nan 8.230 nan 0.000 0.407 139 Y N 1.986 122.295 120.300 0.015 0.000 2.409 139 Y HA 0.641 5.191 4.550 -0.000 0.000 0.343 139 Y C -0.009 175.885 175.900 -0.010 0.000 0.973 139 Y CA -0.760 57.340 58.100 -0.000 0.000 1.064 139 Y CB 1.934 40.410 38.460 0.027 0.000 1.207 139 Y HN 0.416 nan 8.280 nan 0.000 0.452 140 R N 3.633 124.192 120.500 0.098 0.000 2.343 140 R HA 0.684 5.024 4.340 -0.000 0.000 0.320 140 R C -1.949 174.362 176.300 0.019 0.000 0.956 140 R CA -0.679 55.436 56.100 0.025 0.000 0.836 140 R CB 0.586 30.872 30.300 -0.023 0.000 1.151 140 R HN 0.739 nan 8.270 nan 0.000 0.450 141 I N 3.722 124.287 120.570 -0.008 0.000 2.389 141 I HA 0.235 4.405 4.170 -0.000 0.000 0.288 141 I C 0.448 176.526 176.117 -0.065 0.000 0.999 141 I CA -0.358 60.926 61.300 -0.027 0.000 1.129 141 I CB 2.065 40.071 38.000 0.010 0.000 1.288 141 I HN 0.637 nan 8.210 nan 0.000 0.444 142 T N 1.374 115.854 114.554 -0.124 0.000 2.936 142 T HA 0.320 4.670 4.350 -0.000 0.000 0.282 142 T C 1.257 175.830 174.700 -0.212 0.000 1.003 142 T CA -0.446 61.546 62.100 -0.180 0.000 1.005 142 T CB 0.617 69.272 68.868 -0.356 0.000 1.097 142 T HN 0.608 nan 8.240 nan 0.000 0.532 143 Y N 0.608 120.886 120.300 -0.038 0.000 2.271 143 Y HA -0.169 4.380 4.550 -0.000 0.000 0.284 143 Y C 1.629 177.455 175.900 -0.123 0.000 1.189 143 Y CA 1.619 59.718 58.100 -0.001 0.000 1.229 143 Y CB -0.983 37.518 38.460 0.067 0.000 0.973 143 Y HN 0.685 nan 8.280 nan 0.000 0.537 144 D N -0.965 118.996 120.400 -0.731 0.000 2.360 144 D HA 0.175 4.815 4.640 -0.000 0.000 0.210 144 D C 1.731 177.766 176.300 -0.442 0.000 1.047 144 D CA 0.587 54.050 54.000 -0.895 0.000 0.854 144 D CB 0.140 40.139 40.800 -1.335 0.000 0.936 144 D HN 0.545 nan 8.370 nan 0.000 0.514 145 G N -0.034 108.591 108.800 -0.290 0.000 2.159 145 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.227 145 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.227 145 G C 0.080 174.885 174.900 -0.160 0.000 0.986 145 G CA 0.075 45.080 45.100 -0.160 0.000 0.651 145 G HN 0.354 nan 8.290 nan 0.000 0.523 146 S N 0.081 115.644 115.700 -0.227 0.000 2.548 146 S HA 0.621 5.091 4.470 -0.000 0.000 0.277 146 S C 0.187 174.717 174.600 -0.117 0.000 1.315 146 S CA -0.047 58.047 58.200 -0.177 0.000 1.050 146 S CB 1.708 64.774 63.200 -0.224 0.000 0.918 146 S HN 0.732 nan 8.310 nan 0.000 0.497 147 I N 2.350 122.878 120.570 -0.069 0.000 2.465 147 I HA 0.714 4.884 4.170 -0.000 0.000 0.291 147 I C -0.748 175.364 176.117 -0.008 0.000 1.014 147 I CA -0.746 60.544 61.300 -0.017 0.000 1.093 147 I CB 1.202 39.207 38.000 0.009 0.000 1.267 147 I HN 0.667 nan 8.210 nan 0.000 0.431 148 A N 5.400 128.223 122.820 0.004 0.000 2.356 148 A HA 0.453 4.773 4.320 -0.000 0.000 0.310 148 A C -1.314 176.247 177.584 -0.038 0.000 1.075 148 A CA -0.582 51.436 52.037 -0.031 0.000 0.746 148 A CB 1.247 20.207 19.000 -0.067 0.000 1.221 148 A HN 0.694 nan 8.150 nan 0.000 0.443 149 D N 2.274 122.622 120.400 -0.087 0.000 2.380 149 D HA 0.261 4.901 4.640 -0.000 0.000 0.230 149 D C -0.530 175.613 176.300 -0.261 0.000 1.154 149 D CA 0.123 53.992 54.000 -0.218 0.000 0.859 149 D CB 0.664 41.361 40.800 -0.171 0.000 1.045 149 D HN 0.388 nan 8.370 nan 0.000 0.495 150 E N 4.475 124.488 120.200 -0.312 0.000 2.156 150 E HA 0.210 4.560 4.350 -0.000 0.000 0.279 150 E C -1.590 174.775 176.600 -0.392 0.000 0.965 150 E CA -1.767 54.428 56.400 -0.343 0.000 0.789 150 E CB 1.915 31.421 29.700 -0.323 0.000 1.098 150 E HN 0.381 nan 8.360 nan 0.000 0.397 151 P HA 0.034 nan 4.420 nan 0.000 0.234 151 P C 0.461 177.454 177.300 -0.511 0.000 1.175 151 P CA 0.984 63.772 63.100 -0.521 0.000 0.801 151 P CB 0.583 31.890 31.700 -0.655 0.000 0.891 152 H N -1.345 117.474 119.070 -0.419 0.000 2.408 152 H HA 0.278 4.834 4.556 -0.000 0.000 0.271 152 H C 0.395 175.514 175.328 -0.350 0.000 0.957 152 H CA -0.083 55.666 56.048 -0.499 0.000 1.170 152 H CB 0.355 29.563 29.762 -0.924 0.000 1.458 152 H HN 0.087 nan 8.280 nan 0.000 0.491 153 F N -1.031 118.800 119.950 -0.199 0.000 2.686 153 F HA 0.672 5.199 4.527 -0.000 0.000 0.311 153 F C -1.816 173.926 175.800 -0.096 0.000 1.128 153 F CA -1.468 56.452 58.000 -0.134 0.000 0.946 153 F CB 1.241 40.160 39.000 -0.136 0.000 1.336 153 F HN -0.312 nan 8.300 nan 0.000 0.457 154 V N 1.942 121.957 119.914 0.167 0.000 2.760 154 V HA 0.713 4.833 4.120 -0.000 0.000 0.309 154 V C -1.133 175.061 176.094 0.166 0.000 1.077 154 V CA -0.809 61.550 62.300 0.097 0.000 0.910 154 V CB 1.925 33.770 31.823 0.037 0.000 1.008 154 V HN 0.808 nan 8.190 nan 0.000 0.424 155 V N 5.691 125.692 119.914 0.145 0.000 2.531 155 V HA 0.636 4.756 4.120 -0.000 0.000 0.301 155 V C -0.330 175.798 176.094 0.057 0.000 1.034 155 V CA -0.346 62.017 62.300 0.105 0.000 0.865 155 V CB 1.742 33.635 31.823 0.117 0.000 0.995 155 V HN 0.885 nan 8.190 nan 0.000 0.424 156 M N 2.888 122.507 119.600 0.032 0.000 2.518 156 M HA 0.806 5.286 4.480 -0.000 0.000 0.300 156 M C 0.262 176.567 176.300 0.009 0.000 1.175 156 M CA -0.283 55.023 55.300 0.010 0.000 0.890 156 M CB 2.438 35.019 32.600 -0.032 0.000 1.710 156 M HN 0.942 nan 8.290 nan 0.000 0.453 157 G N 0.897 109.709 108.800 0.020 0.000 2.731 157 G HA2 0.307 4.267 3.960 -0.000 0.000 0.686 157 G HA3 0.307 4.267 3.960 -0.000 0.000 0.686 157 G C 0.117 175.035 174.900 0.031 0.000 1.395 157 G CA -0.140 44.977 45.100 0.027 0.000 0.870 157 G HN 1.654 nan 8.290 nan 0.000 0.591 158 G N -0.260 108.560 108.800 0.034 0.000 2.547 158 G HA2 0.270 4.230 3.960 -0.000 0.000 0.271 158 G HA3 0.270 4.230 3.960 -0.000 0.000 0.271 158 G C 0.702 175.618 174.900 0.028 0.000 1.209 158 G CA 1.320 46.438 45.100 0.029 0.000 0.959 158 G HN 2.851 nan 8.290 nan 0.000 0.563 159 T N -1.823 112.745 114.554 0.023 0.000 2.891 159 T HA 0.553 4.903 4.350 -0.000 0.000 0.315 159 T C 1.559 176.273 174.700 0.023 0.000 1.054 159 T CA 0.821 62.935 62.100 0.023 0.000 0.958 159 T CB 0.890 69.768 68.868 0.017 0.000 1.008 159 T HN 1.585 nan 8.240 nan 0.000 0.521 160 T N 0.904 115.476 114.554 0.030 0.000 2.857 160 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 160 T C 1.515 176.236 174.700 0.035 0.000 1.048 160 T CA 0.773 62.894 62.100 0.035 0.000 1.139 160 T CB -0.375 68.521 68.868 0.045 0.000 0.874 160 T HN 0.520 nan 8.240 nan 0.000 0.455 161 E N 2.392 122.612 120.200 0.032 0.000 2.070 161 E HA -0.073 4.277 4.350 -0.000 0.000 0.197 161 E C -0.234 176.379 176.600 0.020 0.000 1.004 161 E CA 1.981 58.400 56.400 0.031 0.000 0.805 161 E CB -1.001 28.715 29.700 0.027 0.000 0.744 161 E HN 0.533 nan 8.360 nan 0.000 0.451 162 P HA -0.096 nan 4.420 nan 0.000 0.221 162 P C 1.163 178.455 177.300 -0.013 0.000 1.150 162 P CA 1.193 64.293 63.100 0.001 0.000 0.800 162 P CB 0.074 31.774 31.700 0.001 0.000 0.787 163 I N -0.103 120.460 120.570 -0.011 0.000 2.406 163 I HA -0.116 4.054 4.170 -0.000 0.000 0.249 163 I C 2.613 178.692 176.117 -0.064 0.000 1.122 163 I CA 1.136 62.416 61.300 -0.033 0.000 1.431 163 I CB -0.807 37.184 38.000 -0.015 0.000 1.087 163 I HN -0.112 nan 8.210 nan 0.000 0.424 164 A N 1.218 124.031 122.820 -0.011 0.000 1.898 164 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 164 A C 2.011 179.590 177.584 -0.008 0.000 1.181 164 A CA 1.969 54.025 52.037 0.032 0.000 0.620 164 A CB -0.937 18.141 19.000 0.130 0.000 0.819 164 A HN 0.469 nan 8.150 nan 0.000 0.442 165 N N 0.041 118.741 118.700 -0.000 0.000 2.216 165 N HA 0.006 4.746 4.740 -0.000 0.000 0.183 165 N C 1.855 177.341 175.510 -0.041 0.000 1.017 165 N CA 0.889 53.940 53.050 0.000 0.000 0.861 165 N CB -0.212 38.281 38.487 0.010 0.000 0.986 165 N HN 0.477 nan 8.380 nan 0.000 0.428 166 A N 0.813 123.592 122.820 -0.068 0.000 1.969 166 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 166 A C 2.061 179.562 177.584 -0.139 0.000 1.169 166 A CA 0.913 52.901 52.037 -0.082 0.000 0.635 166 A CB -0.425 18.531 19.000 -0.073 0.000 0.810 166 A HN 0.189 nan 8.150 nan 0.000 0.445 167 L N -1.210 119.855 121.223 -0.263 0.000 2.127 167 L HA -0.080 4.260 4.340 -0.000 0.000 0.203 167 L C 2.469 179.125 176.870 -0.356 0.000 1.080 167 L CA 1.111 55.668 54.840 -0.472 0.000 0.768 167 L CB -0.324 41.092 42.059 -1.072 0.000 0.924 167 L HN 0.305 nan 8.230 nan 0.000 0.444 168 K N 0.016 120.294 120.400 -0.203 0.000 2.113 168 K HA -0.237 4.083 4.320 -0.000 0.000 0.208 168 K C 1.891 178.540 176.600 0.082 0.000 1.047 168 K CA 1.700 58.041 56.287 0.089 0.000 0.928 168 K CB 0.014 32.599 32.500 0.142 0.000 0.716 168 K HN 0.401 nan 8.250 nan 0.000 0.446 169 E N -0.367 119.845 120.200 0.020 0.000 2.057 169 E HA -0.065 4.285 4.350 -0.000 0.000 0.190 169 E C 1.785 178.392 176.600 0.012 0.000 0.969 169 E CA 1.105 57.518 56.400 0.021 0.000 0.812 169 E CB 0.167 29.869 29.700 0.003 0.000 0.777 169 E HN 0.238 nan 8.360 nan 0.000 0.455 170 S N 0.137 115.828 115.700 -0.016 0.000 2.607 170 S HA -0.080 4.390 4.470 -0.000 0.000 0.224 170 S C 0.342 174.923 174.600 -0.032 0.000 0.969 170 S CA -0.247 57.934 58.200 -0.033 0.000 0.927 170 S CB -0.406 62.763 63.200 -0.052 0.000 0.772 170 S HN 0.217 nan 8.310 nan 0.000 0.533 171 Y N 2.725 122.969 120.300 -0.094 0.000 2.480 171 Y HA 0.497 5.046 4.550 -0.000 0.000 0.341 171 Y C 0.079 175.937 175.900 -0.070 0.000 1.031 171 Y CA -0.939 57.113 58.100 -0.080 0.000 1.295 171 Y CB 0.013 38.453 38.460 -0.033 0.000 1.162 171 Y HN 0.299 nan 8.280 nan 0.000 0.523 172 A N 6.480 128.831 122.820 -0.782 0.000 2.318 172 A HA 0.367 4.687 4.320 -0.000 0.000 0.317 172 A C -0.613 176.415 177.584 -0.927 0.000 1.159 172 A CA -0.864 50.803 52.037 -0.617 0.000 0.799 172 A CB 0.600 19.414 19.000 -0.309 0.000 1.194 172 A HN 0.812 nan 8.150 nan 0.000 0.479 173 E N 1.631 121.457 120.200 -0.623 0.000 2.331 173 E HA 0.246 4.596 4.350 -0.000 0.000 0.272 173 E C -0.121 176.388 176.600 -0.153 0.000 1.036 173 E CA -0.035 56.180 56.400 -0.308 0.000 0.864 173 E CB 0.259 29.951 29.700 -0.013 0.000 1.035 173 E HN 0.738 nan 8.360 nan 0.000 0.408 174 N N 0.837 119.499 118.700 -0.063 0.000 2.901 174 N HA -0.191 4.549 4.740 -0.000 0.000 0.248 174 N C -1.092 174.405 175.510 -0.021 0.000 1.044 174 N CA 0.745 53.779 53.050 -0.027 0.000 0.847 174 N CB -1.146 37.326 38.487 -0.025 0.000 1.127 174 N HN 0.547 nan 8.380 nan 0.000 0.562 175 A N 0.019 122.813 122.820 -0.044 0.000 2.466 175 A HA 0.501 4.820 4.320 -0.000 0.000 0.238 175 A C 1.051 178.692 177.584 0.095 0.000 1.074 175 A CA 0.495 52.518 52.037 -0.024 0.000 0.774 175 A CB 0.226 19.172 19.000 -0.091 0.000 1.015 175 A HN 0.656 nan 8.150 nan 0.000 0.498 176 S N 1.031 116.772 115.700 0.069 0.000 2.661 176 S HA 0.330 4.800 4.470 -0.000 0.000 0.265 176 S C 1.117 175.754 174.600 0.062 0.000 1.225 176 S CA 0.025 58.304 58.200 0.132 0.000 0.986 176 S CB 0.346 63.583 63.200 0.061 0.000 1.008 176 S HN 1.072 nan 8.310 nan 0.000 0.565 177 L N 1.248 122.484 121.223 0.022 0.000 1.970 177 L HA -0.038 4.302 4.340 -0.000 0.000 0.212 177 L C 2.604 179.346 176.870 -0.214 0.000 1.071 177 L CA 2.612 57.288 54.840 -0.274 0.000 0.751 177 L CB -1.873 40.109 42.059 -0.128 0.000 0.889 177 L HN 0.967 nan 8.230 nan 0.000 0.432 178 T N -0.668 113.825 114.554 -0.103 0.000 2.720 178 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 178 T C 1.635 176.285 174.700 -0.083 0.000 1.037 178 T CA 1.628 63.679 62.100 -0.081 0.000 1.144 178 T CB -0.439 68.401 68.868 -0.046 0.000 0.864 178 T HN 0.458 nan 8.240 nan 0.000 0.444 179 D N 1.115 121.470 120.400 -0.074 0.000 2.097 179 D HA -0.004 4.636 4.640 -0.000 0.000 0.197 179 D C 2.491 178.738 176.300 -0.090 0.000 0.984 179 D CA 1.214 55.172 54.000 -0.071 0.000 0.826 179 D CB -0.146 40.620 40.800 -0.057 0.000 0.973 179 D HN 0.400 nan 8.370 nan 0.000 0.460 180 A N 1.153 123.903 122.820 -0.117 0.000 1.933 180 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 180 A C 2.149 179.655 177.584 -0.130 0.000 1.175 180 A CA 0.870 52.831 52.037 -0.126 0.000 0.628 180 A CB -0.592 18.296 19.000 -0.187 0.000 0.814 180 A HN 0.201 nan 8.150 nan 0.000 0.444 181 L N -0.111 121.018 121.223 -0.156 0.000 2.017 181 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 181 L C 2.443 179.266 176.870 -0.079 0.000 1.073 181 L CA 1.971 56.738 54.840 -0.120 0.000 0.745 181 L CB -0.621 41.364 42.059 -0.122 0.000 0.894 181 L HN 0.348 nan 8.230 nan 0.000 0.432 182 R N -0.583 119.874 120.500 -0.073 0.000 2.081 182 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 182 R C 2.298 178.565 176.300 -0.055 0.000 1.131 182 R CA 1.833 57.900 56.100 -0.056 0.000 0.960 182 R CB -0.497 29.772 30.300 -0.051 0.000 0.856 182 R HN 0.405 nan 8.270 nan 0.000 0.436 183 I N 0.436 120.969 120.570 -0.062 0.000 2.361 183 I HA -0.246 3.924 4.170 -0.000 0.000 0.251 183 I C 2.477 178.558 176.117 -0.061 0.000 1.133 183 I CA 1.126 62.389 61.300 -0.062 0.000 1.413 183 I CB -0.260 37.701 38.000 -0.065 0.000 1.073 183 I HN 0.209 nan 8.210 nan 0.000 0.424 184 A N 0.200 122.986 122.820 -0.055 0.000 1.898 184 A HA -0.064 4.255 4.320 -0.000 0.000 0.214 184 A C 2.363 179.924 177.584 -0.039 0.000 1.183 184 A CA 1.028 53.037 52.037 -0.047 0.000 0.622 184 A CB -0.733 18.245 19.000 -0.036 0.000 0.824 184 A HN 0.188 nan 8.150 nan 0.000 0.444 185 V N 0.054 119.946 119.914 -0.037 0.000 2.427 185 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 185 V C 2.918 178.995 176.094 -0.029 0.000 1.051 185 V CA 1.809 64.092 62.300 -0.027 0.000 1.048 185 V CB -1.071 30.736 31.823 -0.027 0.000 0.666 185 V HN 0.573 nan 8.190 nan 0.000 0.456 186 A N -0.412 122.386 122.820 -0.037 0.000 2.119 186 A HA 0.180 4.499 4.320 -0.000 0.000 0.217 186 A C 2.232 179.791 177.584 -0.042 0.000 1.153 186 A CA 1.478 53.493 52.037 -0.037 0.000 0.692 186 A CB -0.341 18.635 19.000 -0.040 0.000 0.799 186 A HN 0.540 nan 8.150 nan 0.000 0.458 187 A N -0.849 121.940 122.820 -0.052 0.000 2.095 187 A HA 0.345 4.665 4.320 -0.000 0.000 0.212 187 A C 1.916 179.473 177.584 -0.046 0.000 1.162 187 A CA 0.462 52.461 52.037 -0.063 0.000 0.753 187 A CB -0.257 18.682 19.000 -0.102 0.000 0.840 187 A HN 0.403 nan 8.150 nan 0.000 0.468 188 L N -0.912 120.292 121.223 -0.031 0.000 2.131 188 L HA -0.054 4.286 4.340 -0.000 0.000 0.206 188 L C 2.704 179.567 176.870 -0.011 0.000 1.087 188 L CA 0.753 55.583 54.840 -0.016 0.000 0.767 188 L CB -0.331 41.724 42.059 -0.007 0.000 0.917 188 L HN 0.316 nan 8.230 nan 0.000 0.441 189 R N 0.369 120.860 120.500 -0.014 0.000 2.096 189 R HA -0.042 4.298 4.340 -0.000 0.000 0.235 189 R C 1.341 177.635 176.300 -0.011 0.000 1.127 189 R CA 0.728 56.821 56.100 -0.011 0.000 0.968 189 R CB -0.480 29.813 30.300 -0.013 0.000 0.861 189 R HN 0.305 nan 8.270 nan 0.000 0.440 205 V N 0.571 120.486 119.914 0.001 0.000 2.867 205 V HA 0.012 4.132 4.120 -0.000 0.000 0.260 205 V C 2.742 178.841 176.094 0.007 0.000 1.099 205 V CA 2.768 65.071 62.300 0.004 0.000 1.122 205 V CB -0.525 31.299 31.823 0.002 0.000 0.708 205 V HN 1.044 nan 8.190 nan 0.000 0.490 206 A N -1.409 121.414 122.820 0.006 0.000 2.267 206 A HA 0.154 4.474 4.320 -0.000 0.000 0.213 206 A C 2.024 179.613 177.584 0.008 0.000 1.192 206 A CA 0.995 53.035 52.037 0.006 0.000 0.851 206 A CB 0.083 19.085 19.000 0.003 0.000 0.881 206 A HN 0.389 nan 8.150 nan 0.000 0.494 207 S N -0.552 115.154 115.700 0.009 0.000 2.749 207 S HA 0.573 5.043 4.470 -0.000 0.000 0.246 207 S C -0.311 174.299 174.600 0.017 0.000 1.023 207 S CA -0.260 57.947 58.200 0.012 0.000 1.012 207 S CB -0.336 62.869 63.200 0.008 0.000 0.942 207 S HN 0.324 nan 8.310 nan 0.000 0.531 208 L N 1.238 122.472 121.223 0.019 0.000 2.434 208 L HA 0.600 4.940 4.340 -0.000 0.000 0.260 208 L C -0.894 175.997 176.870 0.034 0.000 0.983 208 L CA -0.530 54.325 54.840 0.025 0.000 0.820 208 L CB 2.452 44.521 42.059 0.017 0.000 1.361 208 L HN 0.118 nan 8.230 nan 0.000 0.410 209 E N 1.603 121.830 120.200 0.046 0.000 2.199 209 E HA 0.646 4.996 4.350 -0.000 0.000 0.265 209 E C -1.800 174.839 176.600 0.065 0.000 0.882 209 E CA -0.513 55.923 56.400 0.060 0.000 0.759 209 E CB 2.623 32.371 29.700 0.080 0.000 1.148 209 E HN 0.266 nan 8.360 nan 0.000 0.412 210 V N 2.045 121.992 119.914 0.055 0.000 2.789 210 V HA 0.888 5.008 4.120 -0.000 0.000 0.311 210 V C -0.763 175.349 176.094 0.030 0.000 1.073 210 V CA -0.539 61.792 62.300 0.051 0.000 0.921 210 V CB 1.732 33.563 31.823 0.014 0.000 1.009 210 V HN 0.805 nan 8.190 nan 0.000 0.426 211 A N 3.164 126.017 122.820 0.055 0.000 2.608 211 A HA 0.936 5.256 4.320 -0.000 0.000 0.292 211 A C -1.190 176.428 177.584 0.058 0.000 1.066 211 A CA -0.354 51.649 52.037 -0.058 0.000 0.676 211 A CB 2.030 20.876 19.000 -0.256 0.000 1.277 211 A HN 1.689 nan 8.150 nan 0.000 0.413 212 V N -1.243 118.636 119.914 -0.058 0.000 3.001 212 V HA 0.804 4.924 4.120 -0.000 0.000 0.314 212 V C -0.636 175.513 176.094 0.092 0.000 1.099 212 V CA -0.871 61.473 62.300 0.073 0.000 0.989 212 V CB 1.789 33.685 31.823 0.123 0.000 1.040 212 V HN 0.793 nan 8.190 nan 0.000 0.434 213 L N 2.480 123.814 121.223 0.186 0.000 2.321 213 L HA 0.438 4.778 4.340 -0.000 0.000 0.272 213 L C -0.419 176.526 176.870 0.125 0.000 1.050 213 L CA -0.205 54.762 54.840 0.211 0.000 0.893 213 L CB 0.812 43.024 42.059 0.255 0.000 1.272 213 L HN 0.790 nan 8.230 nan 0.000 0.435 214 D N 2.512 122.977 120.400 0.109 0.000 2.352 214 D HA 0.160 4.800 4.640 -0.000 0.000 0.245 214 D C 1.024 177.362 176.300 0.063 0.000 1.224 214 D CA -0.029 54.018 54.000 0.079 0.000 0.879 214 D CB 1.792 42.643 40.800 0.086 0.000 1.057 214 D HN 0.531 nan 8.370 nan 0.000 0.491 215 A N 4.159 126.990 122.820 0.019 0.000 2.225 215 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 215 A C 1.816 179.469 177.584 0.115 0.000 1.164 215 A CA 0.859 52.920 52.037 0.039 0.000 0.710 215 A CB -0.357 18.631 19.000 -0.021 0.000 0.780 215 A HN 0.597 nan 8.150 nan 0.000 0.473 216 N N -0.634 118.139 118.700 0.121 0.000 2.336 216 N HA 0.012 4.752 4.740 -0.000 0.000 0.189 216 N C 0.435 176.075 175.510 0.217 0.000 1.113 216 N CA -0.073 53.108 53.050 0.218 0.000 0.858 216 N CB 0.070 38.641 38.487 0.141 0.000 0.970 216 N HN 0.130 nan 8.380 nan 0.000 0.471 217 R N 0.822 121.393 120.500 0.119 0.000 2.491 217 R HA 0.109 4.449 4.340 -0.000 0.000 0.283 217 R C -1.611 174.645 176.300 -0.074 0.000 1.072 217 R CA -1.358 54.753 56.100 0.018 0.000 1.048 217 R CB 0.464 30.787 30.300 0.038 0.000 0.983 217 R HN 0.175 nan 8.270 nan 0.000 0.450 218 P HA -0.080 nan 4.420 nan 0.000 0.215 218 P C 0.871 178.086 177.300 -0.141 0.000 1.157 218 P CA 1.395 64.230 63.100 -0.441 0.000 0.863 218 P CB 0.352 31.832 31.700 -0.366 0.000 0.787 219 R N -1.906 118.556 120.500 -0.064 0.000 2.789 219 R HA 0.227 4.567 4.340 -0.000 0.000 0.166 219 R C 0.309 176.614 176.300 0.008 0.000 0.957 219 R CA -0.067 56.031 56.100 -0.003 0.000 1.084 219 R CB 0.538 30.831 30.300 -0.012 0.000 1.312 219 R HN -0.119 nan 8.270 nan 0.000 0.546 220 R N 0.958 121.462 120.500 0.006 0.000 2.205 220 R HA 0.306 4.646 4.340 -0.000 0.000 0.342 220 R C 0.316 176.666 176.300 0.084 0.000 1.058 220 R CA 0.206 56.329 56.100 0.038 0.000 0.904 220 R CB 1.623 31.944 30.300 0.035 0.000 1.089 220 R HN 0.346 nan 8.270 nan 0.000 0.471 221 A N 4.388 127.277 122.820 0.115 0.000 2.014 221 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 221 A C 0.589 178.290 177.584 0.196 0.000 1.163 221 A CA 0.407 52.527 52.037 0.138 0.000 0.652 221 A CB -0.069 19.011 19.000 0.133 0.000 0.808 221 A HN 0.644 nan 8.150 nan 0.000 0.449 222 F N 1.391 121.403 119.950 0.104 0.000 2.541 222 F HA 0.362 4.889 4.527 -0.000 0.000 0.378 222 F C 0.731 176.593 175.800 0.103 0.000 1.068 222 F CA 0.269 58.347 58.000 0.130 0.000 1.199 222 F CB 0.243 39.316 39.000 0.122 0.000 1.091 222 F HN 0.058 nan 8.300 nan 0.000 0.555 223 R N 6.233 126.521 120.500 -0.355 0.000 2.538 223 R HA 0.357 4.697 4.340 -0.000 0.000 0.292 223 R C -0.888 175.190 176.300 -0.370 0.000 1.008 223 R CA -0.949 55.021 56.100 -0.217 0.000 0.896 223 R CB 1.602 31.859 30.300 -0.070 0.000 1.187 223 R HN 0.720 nan 8.270 nan 0.000 0.440 224 R N 3.594 123.966 120.500 -0.213 0.000 2.308 224 R HA 0.387 4.727 4.340 -0.000 0.000 0.305 224 R C -0.188 176.076 176.300 -0.060 0.000 1.053 224 R CA -0.253 55.765 56.100 -0.136 0.000 0.957 224 R CB 0.978 31.278 30.300 0.002 0.000 1.022 224 R HN 0.445 nan 8.270 nan 0.000 0.461 225 I N 3.425 123.966 120.570 -0.048 0.000 2.337 225 I HA 0.178 4.348 4.170 -0.000 0.000 0.285 225 I C 0.332 176.444 176.117 -0.008 0.000 1.041 225 I CA -0.286 60.999 61.300 -0.026 0.000 1.199 225 I CB 1.281 39.261 38.000 -0.034 0.000 1.370 225 I HN 0.670 nan 8.210 nan 0.000 0.470 226 T N 1.363 115.918 114.554 0.002 0.000 2.910 226 T HA 0.813 5.163 4.350 -0.000 0.000 0.287 226 T C 0.781 175.486 174.700 0.007 0.000 1.050 226 T CA -0.093 62.013 62.100 0.010 0.000 1.011 226 T CB 1.711 70.591 68.868 0.020 0.000 1.195 226 T HN 0.783 nan 8.240 nan 0.000 0.540 227 G N 1.649 110.454 108.800 0.008 0.000 2.652 227 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.318 227 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.318 227 G C 1.340 176.242 174.900 0.002 0.000 1.295 227 G CA 2.184 47.288 45.100 0.006 0.000 0.999 227 G HN 1.966 nan 8.290 nan 0.000 0.548 228 S N 0.190 115.892 115.700 0.002 0.000 2.400 228 S HA 0.113 4.583 4.470 -0.000 0.000 0.232 228 S C 2.632 177.231 174.600 -0.002 0.000 1.025 228 S CA 2.269 60.470 58.200 0.000 0.000 0.993 228 S CB -0.620 62.581 63.200 0.002 0.000 0.808 228 S HN 1.945 nan 8.310 nan 0.000 0.478 229 A N 1.338 124.157 122.820 -0.001 0.000 1.969 229 A HA 0.187 4.507 4.320 -0.000 0.000 0.218 229 A C 2.151 179.730 177.584 -0.009 0.000 1.169 229 A CA 1.259 53.294 52.037 -0.004 0.000 0.635 229 A CB -0.603 18.395 19.000 -0.002 0.000 0.810 229 A HN 0.491 nan 8.150 nan 0.000 0.445 230 L N -0.846 120.372 121.223 -0.008 0.000 2.131 230 L HA -0.026 4.314 4.340 -0.000 0.000 0.206 230 L C 2.318 179.179 176.870 -0.014 0.000 1.087 230 L CA 2.294 57.126 54.840 -0.013 0.000 0.767 230 L CB -0.621 41.433 42.059 -0.009 0.000 0.917 230 L HN 0.407 nan 8.230 nan 0.000 0.441 231 Q N 0.118 119.912 119.800 -0.010 0.000 2.084 231 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 231 Q C 2.188 178.180 176.000 -0.012 0.000 0.978 231 Q CA 2.049 57.846 55.803 -0.010 0.000 0.844 231 Q CB -0.479 28.255 28.738 -0.006 0.000 0.898 231 Q HN 0.589 nan 8.270 nan 0.000 0.426 232 A N -0.047 122.766 122.820 -0.012 0.000 1.884 232 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 232 A C 1.706 179.280 177.584 -0.017 0.000 1.197 232 A CA 1.806 53.835 52.037 -0.012 0.000 0.637 232 A CB -0.802 18.192 19.000 -0.010 0.000 0.827 232 A HN 0.424 nan 8.150 nan 0.000 0.450 233 L N -0.800 120.409 121.223 -0.023 0.000 2.610 233 L HA 0.215 4.555 4.340 -0.000 0.000 0.232 233 L C 0.946 177.795 176.870 -0.036 0.000 1.149 233 L CA 0.563 55.383 54.840 -0.032 0.000 0.872 233 L CB -1.134 40.899 42.059 -0.043 0.000 0.992 233 L HN 0.293 nan 8.230 nan 0.000 0.447 234 L N 0.000 121.206 121.223 -0.029 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 234 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502