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 1u5t_1_C DATA FIRST_RESID 2 DATA SEQUENCE SALPPVYSFP PLYTRQPNSL TRRQQISTWI DIISQYCKTK KIWYMSVDGT DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX SKNLFNNEDI QRSVSQVFID EIWSQMTKEG DATA SEQUENCE KCLPIDQSGR RSSNTTTTRY FILWKSLDSW ASLILQWFED SGKLNQVITL DATA SEQUENCE YELSEGDETV NWEFHRMPES LLYYCLKPLC DRNRATMLKD ENDKVIAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.449 174.600 -0.251 0.000 1.055 2 S CA 0.000 58.096 58.200 -0.173 0.000 1.107 2 S CB 0.000 63.104 63.200 -0.159 0.000 0.593 3 A N -0.017 122.557 122.820 -0.409 0.000 2.268 3 A HA 0.416 4.736 4.320 -0.001 0.000 0.221 3 A C 0.748 178.012 177.584 -0.534 0.000 1.287 3 A CA 0.054 51.713 52.037 -0.630 0.000 0.902 3 A CB -1.040 17.099 19.000 -1.435 0.000 0.877 3 A HN 0.689 nan 8.150 nan 0.000 0.487 4 L N 0.026 121.065 121.223 -0.305 0.000 2.848 4 L HA 0.167 4.507 4.340 -0.001 0.000 0.240 4 L C -2.303 174.514 176.870 -0.088 0.000 1.232 4 L CA -1.183 53.555 54.840 -0.169 0.000 1.031 4 L CB 0.181 42.171 42.059 -0.116 0.000 1.338 4 L HN 0.125 nan 8.230 nan 0.000 0.509 5 P HA 0.036 nan 4.420 nan 0.000 0.261 5 P C -1.819 175.492 177.300 0.018 0.000 1.203 5 P CA -0.696 62.376 63.100 -0.047 0.000 0.767 5 P CB 0.472 32.141 31.700 -0.051 0.000 0.785 6 P HA -0.310 nan 4.420 nan 0.000 0.221 6 P C 1.274 178.594 177.300 0.034 0.000 1.107 6 P CA 1.671 64.773 63.100 0.003 0.000 0.986 6 P CB -0.405 31.270 31.700 -0.041 0.000 0.774 7 V N -2.492 117.419 119.914 -0.004 0.000 2.613 7 V HA -0.289 3.830 4.120 -0.001 0.000 0.259 7 V C 2.140 178.277 176.094 0.072 0.000 1.099 7 V CA 1.932 64.240 62.300 0.013 0.000 1.115 7 V CB -1.952 29.840 31.823 -0.050 0.000 0.686 7 V HN 0.127 nan 8.190 nan 0.000 0.481 8 Y N 1.696 121.982 120.300 -0.023 0.000 2.651 8 Y HA -0.163 4.387 4.550 -0.001 0.000 0.293 8 Y C 1.974 177.966 175.900 0.153 0.000 1.151 8 Y CA 1.284 59.410 58.100 0.044 0.000 1.362 8 Y CB -0.014 38.473 38.460 0.044 0.000 0.973 8 Y HN 0.345 nan 8.280 nan 0.000 0.561 9 S N -0.954 114.769 115.700 0.038 0.000 2.819 9 S HA 0.106 4.575 4.470 -0.001 0.000 0.249 9 S C -0.435 174.148 174.600 -0.030 0.000 1.030 9 S CA -0.515 57.641 58.200 -0.073 0.000 1.052 9 S CB -0.232 62.967 63.200 -0.003 0.000 1.017 9 S HN 0.273 nan 8.310 nan 0.000 0.576 10 F N 4.725 124.596 119.950 -0.132 0.000 2.509 10 F HA 0.381 4.907 4.527 -0.001 0.000 0.350 10 F C -1.900 173.822 175.800 -0.130 0.000 1.220 10 F CA -2.943 54.987 58.000 -0.116 0.000 1.151 10 F CB 0.267 39.212 39.000 -0.092 0.000 1.379 10 F HN -0.057 nan 8.300 nan 0.000 0.610 11 P HA -0.325 nan 4.420 nan 0.000 0.227 11 P C -1.236 175.805 177.300 -0.432 0.000 1.141 11 P CA 2.832 65.667 63.100 -0.442 0.000 0.964 11 P CB -1.080 30.411 31.700 -0.348 0.000 0.784 12 P HA -0.182 nan 4.420 nan 0.000 0.218 12 P C 1.597 178.748 177.300 -0.248 0.000 1.146 12 P CA 1.151 63.963 63.100 -0.479 0.000 0.813 12 P CB -0.480 30.832 31.700 -0.647 0.000 0.778 13 L N 0.754 121.859 121.223 -0.197 0.000 1.976 13 L HA -0.209 4.130 4.340 -0.001 0.000 0.223 13 L C 1.893 178.834 176.870 0.119 0.000 1.081 13 L CA 1.897 56.713 54.840 -0.040 0.000 0.784 13 L CB -2.378 39.627 42.059 -0.089 0.000 0.896 13 L HN -0.071 nan 8.230 nan 0.000 0.438 14 Y N 0.424 120.694 120.300 -0.051 0.000 2.864 14 Y HA 0.078 4.627 4.550 -0.001 0.000 0.336 14 Y C 0.936 176.778 175.900 -0.096 0.000 1.205 14 Y CA 0.588 58.717 58.100 0.047 0.000 1.328 14 Y CB -1.602 36.866 38.460 0.014 0.000 1.048 14 Y HN 0.399 nan 8.280 nan 0.000 0.509 15 T N -0.709 113.805 114.554 -0.066 0.000 3.109 15 T HA 0.254 4.603 4.350 -0.001 0.000 0.311 15 T C -0.547 173.932 174.700 -0.368 0.000 1.011 15 T CA -1.263 60.706 62.100 -0.219 0.000 1.026 15 T CB 0.985 69.770 68.868 -0.138 0.000 1.047 15 T HN 0.319 nan 8.240 nan 0.000 0.448 16 R N 4.860 124.938 120.500 -0.705 0.000 2.549 16 R HA 0.003 4.342 4.340 -0.001 0.000 0.336 16 R C -0.473 175.683 176.300 -0.240 0.000 0.891 16 R CA 0.091 55.762 56.100 -0.714 0.000 1.102 16 R CB 0.185 30.004 30.300 -0.801 0.000 0.899 16 R HN 0.652 nan 8.270 nan 0.000 0.407 17 Q N 5.368 125.103 119.800 -0.108 0.000 2.263 17 Q HA 0.018 4.358 4.340 -0.001 0.000 0.289 17 Q C -1.389 174.603 176.000 -0.013 0.000 1.061 17 Q CA -1.258 54.520 55.803 -0.041 0.000 0.927 17 Q CB 0.970 29.710 28.738 0.004 0.000 1.154 17 Q HN 0.550 nan 8.270 nan 0.000 0.378 18 P HA -0.107 nan 4.420 nan 0.000 0.242 18 P C -0.089 177.217 177.300 0.010 0.000 1.197 18 P CA 0.571 63.668 63.100 -0.005 0.000 0.765 18 P CB 0.237 31.928 31.700 -0.014 0.000 0.936 19 N N 0.368 119.076 118.700 0.014 0.000 2.521 19 N HA 0.130 4.869 4.740 -0.001 0.000 0.236 19 N C 1.322 176.849 175.510 0.028 0.000 1.067 19 N CA -0.180 52.881 53.050 0.019 0.000 0.939 19 N CB 0.421 38.917 38.487 0.016 0.000 1.201 19 N HN -0.228 nan 8.380 nan 0.000 0.511 20 S N 3.366 119.083 115.700 0.028 0.000 2.420 20 S HA -0.283 4.186 4.470 -0.001 0.000 0.278 20 S C 1.549 176.168 174.600 0.031 0.000 1.111 20 S CA 1.782 60.001 58.200 0.031 0.000 1.315 20 S CB -0.438 62.776 63.200 0.023 0.000 1.226 20 S HN 0.620 nan 8.310 nan 0.000 0.444 21 L N 0.862 122.099 121.223 0.023 0.000 2.265 21 L HA -0.054 4.286 4.340 -0.001 0.000 0.215 21 L C 2.611 179.497 176.870 0.025 0.000 1.117 21 L CA 1.834 56.686 54.840 0.021 0.000 0.782 21 L CB -0.823 41.244 42.059 0.014 0.000 0.914 21 L HN 0.426 nan 8.230 nan 0.000 0.441 22 T N -1.743 112.829 114.554 0.030 0.000 2.866 22 T HA -0.110 4.239 4.350 -0.001 0.000 0.250 22 T C 1.916 176.648 174.700 0.053 0.000 1.033 22 T CA 0.770 62.891 62.100 0.036 0.000 1.145 22 T CB -0.140 68.749 68.868 0.036 0.000 0.866 22 T HN 0.217 nan 8.240 nan 0.000 0.434 23 R N 1.532 122.071 120.500 0.064 0.000 2.159 23 R HA -0.278 4.062 4.340 -0.001 0.000 0.249 23 R C 2.402 178.766 176.300 0.107 0.000 1.136 23 R CA 2.197 58.361 56.100 0.108 0.000 0.951 23 R CB -0.296 30.065 30.300 0.102 0.000 0.876 23 R HN 0.301 nan 8.270 nan 0.000 0.440 24 R N -0.017 120.523 120.500 0.065 0.000 2.148 24 R HA -0.221 4.119 4.340 -0.001 0.000 0.230 24 R C 2.408 178.732 176.300 0.040 0.000 1.120 24 R CA 2.319 58.445 56.100 0.044 0.000 0.902 24 R CB -0.409 29.907 30.300 0.027 0.000 0.839 24 R HN 0.355 nan 8.270 nan 0.000 0.431 25 Q N 0.414 120.232 119.800 0.029 0.000 2.197 25 Q HA -0.316 4.023 4.340 -0.001 0.000 0.211 25 Q C 1.991 178.001 176.000 0.017 0.000 0.993 25 Q CA 2.226 58.038 55.803 0.015 0.000 0.883 25 Q CB -0.388 28.356 28.738 0.009 0.000 0.916 25 Q HN 0.615 nan 8.270 nan 0.000 0.418 26 Q N 0.077 119.907 119.800 0.050 0.000 2.030 26 Q HA -0.171 4.169 4.340 -0.001 0.000 0.204 26 Q C 2.143 178.198 176.000 0.093 0.000 0.986 26 Q CA 1.409 57.251 55.803 0.064 0.000 0.843 26 Q CB -0.147 28.687 28.738 0.160 0.000 0.904 26 Q HN 0.393 nan 8.270 nan 0.000 0.420 27 I N 0.443 121.086 120.570 0.121 0.000 2.058 27 I HA -0.330 3.839 4.170 -0.001 0.000 0.235 27 I C 2.531 178.678 176.117 0.049 0.000 1.053 27 I CA 1.513 62.848 61.300 0.058 0.000 1.313 27 I CB -0.439 37.524 38.000 -0.061 0.000 1.039 27 I HN 0.193 nan 8.210 nan 0.000 0.396 28 S N 0.038 115.747 115.700 0.016 0.000 2.392 28 S HA -0.253 4.216 4.470 -0.001 0.000 0.232 28 S C 2.012 176.618 174.600 0.011 0.000 1.041 28 S CA 2.134 60.340 58.200 0.009 0.000 1.026 28 S CB -0.581 62.620 63.200 0.002 0.000 0.845 28 S HN 0.503 nan 8.310 nan 0.000 0.465 29 T N 0.391 114.938 114.554 -0.012 0.000 2.674 29 T HA -0.135 4.214 4.350 -0.001 0.000 0.265 29 T C 1.332 176.016 174.700 -0.028 0.000 1.039 29 T CA 1.258 63.323 62.100 -0.059 0.000 1.150 29 T CB -0.426 68.362 68.868 -0.134 0.000 0.864 29 T HN 0.557 nan 8.240 nan 0.000 0.427 30 W N 1.197 122.447 121.300 -0.083 0.000 2.301 30 W HA -0.165 4.495 4.660 -0.001 0.000 0.325 30 W C 2.232 178.667 176.519 -0.140 0.000 1.250 30 W CA 0.570 57.828 57.345 -0.145 0.000 1.261 30 W CB -0.406 28.891 29.460 -0.271 0.000 1.157 30 W HN 0.184 nan 8.180 nan 0.000 0.473 31 I N 0.012 120.669 120.570 0.146 0.000 2.145 31 I HA -0.391 3.778 4.170 -0.001 0.000 0.244 31 I C 2.063 178.216 176.117 0.059 0.000 1.075 31 I CA 1.711 63.035 61.300 0.040 0.000 1.332 31 I CB -0.665 37.342 38.000 0.012 0.000 1.033 31 I HN -0.025 nan 8.210 nan 0.000 0.410 32 D N 0.671 121.100 120.400 0.048 0.000 2.149 32 D HA -0.151 4.488 4.640 -0.001 0.000 0.198 32 D C 2.126 178.441 176.300 0.026 0.000 0.990 32 D CA 1.250 55.262 54.000 0.019 0.000 0.839 32 D CB -0.084 40.712 40.800 -0.007 0.000 0.948 32 D HN 0.365 nan 8.370 nan 0.000 0.460 33 I N 0.371 120.990 120.570 0.082 0.000 2.133 33 I HA -0.221 3.948 4.170 -0.001 0.000 0.238 33 I C 2.342 178.528 176.117 0.114 0.000 1.074 33 I CA 0.314 61.677 61.300 0.105 0.000 1.342 33 I CB -0.271 37.875 38.000 0.242 0.000 1.053 33 I HN -0.028 nan 8.210 nan 0.000 0.404 34 I N 0.790 121.471 120.570 0.186 0.000 2.148 34 I HA -0.452 3.717 4.170 -0.001 0.000 0.229 34 I C 2.732 178.870 176.117 0.036 0.000 0.993 34 I CA 1.948 63.323 61.300 0.125 0.000 1.295 34 I CB -1.201 36.831 38.000 0.053 0.000 1.004 34 I HN 0.329 nan 8.210 nan 0.000 0.386 35 S N -0.138 115.569 115.700 0.011 0.000 2.380 35 S HA -0.399 4.071 4.470 -0.001 0.000 0.290 35 S C 1.920 176.388 174.600 -0.220 0.000 1.080 35 S CA 2.729 60.891 58.200 -0.063 0.000 1.468 35 S CB -0.555 62.633 63.200 -0.020 0.000 1.303 35 S HN 0.498 nan 8.310 nan 0.000 0.457 36 Q N -0.994 118.701 119.800 -0.174 0.000 2.308 36 Q HA -0.144 4.195 4.340 -0.001 0.000 0.209 36 Q C 1.752 177.625 176.000 -0.211 0.000 0.985 36 Q CA 1.753 57.414 55.803 -0.236 0.000 0.881 36 Q CB -0.394 28.248 28.738 -0.160 0.000 0.917 36 Q HN 0.780 nan 8.270 nan 0.000 0.443 37 Y N -0.902 119.222 120.300 -0.294 0.000 2.184 37 Y HA -0.167 4.382 4.550 -0.001 0.000 0.290 37 Y C 2.010 177.687 175.900 -0.372 0.000 1.129 37 Y CA 0.800 58.733 58.100 -0.280 0.000 1.144 37 Y CB -0.820 37.512 38.460 -0.213 0.000 0.995 37 Y HN 0.187 nan 8.280 nan 0.000 0.513 38 C N 0.972 120.086 119.300 -0.311 0.000 2.422 38 C HA -0.075 4.384 4.460 -0.001 0.000 0.279 38 C C 2.295 176.609 174.990 -1.128 0.000 1.305 38 C CA 0.947 59.607 59.018 -0.597 0.000 1.757 38 C CB -1.151 26.345 27.740 -0.406 0.000 1.962 38 C HN 0.453 nan 8.230 nan 0.000 0.499 39 K N 0.744 120.330 120.400 -1.356 0.000 3.098 39 K HA 0.031 4.350 4.320 -0.001 0.000 0.297 39 K C 1.805 178.053 176.600 -0.588 0.000 1.088 39 K CA 1.535 56.881 56.287 -1.569 0.000 1.451 39 K CB -0.304 31.421 32.500 -1.293 0.000 1.804 39 K HN 0.355 nan 8.250 nan 0.000 0.594 40 T N -0.974 113.371 114.554 -0.348 0.000 9.025 40 T HA -0.377 3.973 4.350 -0.001 0.000 0.320 40 T C 1.150 175.806 174.700 -0.073 0.000 1.503 40 T CA 2.384 64.392 62.100 -0.153 0.000 1.991 40 T CB -1.265 67.523 68.868 -0.133 0.000 2.352 40 T HN 0.601 nan 8.240 nan 0.000 0.878 41 K N 3.111 123.490 120.400 -0.035 0.000 2.790 41 K HA 0.141 4.460 4.320 -0.001 0.000 0.229 41 K C 0.558 177.116 176.600 -0.069 0.000 1.040 41 K CA 0.467 56.771 56.287 0.029 0.000 1.211 41 K CB -0.228 32.420 32.500 0.248 0.000 1.002 41 K HN 0.871 nan 8.250 nan 0.000 0.479 42 K N 0.096 120.438 120.400 -0.095 0.000 3.491 42 K HA -0.223 4.096 4.320 -0.001 0.000 0.271 42 K C -0.354 176.031 176.600 -0.358 0.000 0.852 42 K CA 0.696 56.912 56.287 -0.120 0.000 0.651 42 K CB -1.879 30.681 32.500 0.100 0.000 1.568 42 K HN 0.256 nan 8.250 nan 0.000 0.452 43 I N -0.669 119.671 120.570 -0.384 0.000 2.970 43 I HA 0.154 4.323 4.170 -0.001 0.000 0.310 43 I C 1.064 176.978 176.117 -0.339 0.000 1.010 43 I CA -0.513 60.568 61.300 -0.365 0.000 1.228 43 I CB 0.563 38.320 38.000 -0.405 0.000 1.433 43 I HN 0.319 nan 8.210 nan 0.000 0.573 44 W N 0.888 122.306 121.300 0.198 0.000 3.875 44 W HA 0.103 4.763 4.660 -0.001 0.000 0.221 44 W C -0.140 176.644 176.519 0.442 0.000 0.947 44 W CA -0.191 57.394 57.345 0.400 0.000 2.039 44 W CB 0.221 29.910 29.460 0.381 0.000 0.954 44 W HN 0.429 nan 8.180 nan 0.000 0.792 45 Y N -0.150 120.473 120.300 0.538 0.000 2.650 45 Y HA 0.875 5.425 4.550 -0.001 0.000 0.331 45 Y C -0.479 175.571 175.900 0.250 0.000 1.082 45 Y CA -2.361 55.964 58.100 0.375 0.000 1.171 45 Y CB 1.207 39.800 38.460 0.222 0.000 1.326 45 Y HN -0.111 nan 8.280 nan 0.000 0.513 46 M N 1.499 121.238 119.600 0.232 0.000 2.569 46 M HA 0.287 4.766 4.480 -0.001 0.000 0.287 46 M C -0.682 175.784 176.300 0.276 0.000 1.130 46 M CA -0.265 55.095 55.300 0.101 0.000 0.885 46 M CB 1.861 34.496 32.600 0.059 0.000 1.759 46 M HN 1.049 nan 8.290 nan 0.000 0.515 47 S N 1.897 117.733 115.700 0.227 0.000 2.184 47 S HA 0.395 4.864 4.470 -0.001 0.000 0.159 47 S C 0.500 175.280 174.600 0.300 0.000 1.364 47 S CA 0.739 59.067 58.200 0.215 0.000 2.236 47 S CB -0.016 63.276 63.200 0.152 0.000 0.365 47 S HN 0.834 nan 8.310 nan 0.000 0.359 48 V N 0.415 120.492 119.914 0.271 0.000 3.590 48 V HA 0.393 4.512 4.120 -0.001 0.000 0.389 48 V C 0.057 176.286 176.094 0.224 0.000 1.545 48 V CA -0.225 62.331 62.300 0.426 0.000 1.448 48 V CB 0.035 32.077 31.823 0.365 0.000 1.105 48 V HN 0.616 nan 8.190 nan 0.000 0.537 49 D N 0.986 121.444 120.400 0.098 0.000 3.040 49 D HA 0.569 5.208 4.640 -0.001 0.000 0.221 49 D C 0.685 176.911 176.300 -0.124 0.000 1.515 49 D CA 1.389 55.410 54.000 0.035 0.000 1.379 49 D CB 2.352 43.186 40.800 0.057 0.000 0.992 49 D HN 0.471 nan 8.370 nan 0.000 0.234 50 G N 0.033 108.783 108.800 -0.084 0.000 2.347 50 G HA2 0.242 4.202 3.960 -0.001 0.000 0.303 50 G HA3 0.242 4.202 3.960 -0.001 0.000 0.303 50 G C -0.549 174.311 174.900 -0.067 0.000 1.481 50 G CA -0.048 44.952 45.100 -0.167 0.000 0.914 50 G HN 0.223 nan 8.290 nan 0.000 0.638 73 K N 1.112 121.549 120.400 0.061 0.000 2.385 73 K HA 0.648 4.967 4.320 -0.001 0.000 0.248 73 K C -1.294 175.346 176.600 0.066 0.000 0.955 73 K CA -0.792 55.545 56.287 0.082 0.000 0.816 73 K CB 1.746 34.315 32.500 0.115 0.000 1.250 73 K HN 0.305 nan 8.250 nan 0.000 0.434 74 N N 1.345 120.104 118.700 0.097 0.000 2.405 74 N HA 0.178 4.917 4.740 -0.001 0.000 0.299 74 N C 0.007 175.609 175.510 0.154 0.000 1.075 74 N CA -0.653 52.432 53.050 0.059 0.000 0.884 74 N CB 1.263 39.801 38.487 0.086 0.000 1.194 74 N HN 0.376 nan 8.380 nan 0.000 0.491 75 L N 1.877 123.103 121.223 0.005 0.000 2.341 75 L HA 0.137 4.477 4.340 -0.001 0.000 0.214 75 L C 0.749 177.980 176.870 0.602 0.000 1.115 75 L CA 1.231 56.243 54.840 0.286 0.000 0.820 75 L CB -0.232 41.874 42.059 0.078 0.000 0.944 75 L HN 0.703 nan 8.230 nan 0.000 0.452 76 F N -1.096 118.867 119.950 0.022 0.000 2.693 76 F HA 0.088 4.614 4.527 -0.001 0.000 0.303 76 F C 1.201 177.054 175.800 0.088 0.000 1.097 76 F CA -0.182 57.730 58.000 -0.146 0.000 1.330 76 F CB 0.333 39.161 39.000 -0.288 0.000 1.067 76 F HN 0.221 nan 8.300 nan 0.000 0.565 77 N N 0.088 119.018 118.700 0.384 0.000 1.855 77 N HA -0.137 4.602 4.740 -0.001 0.000 0.227 77 N C 0.496 176.164 175.510 0.263 0.000 1.470 77 N CA 0.135 53.376 53.050 0.318 0.000 0.703 77 N CB -0.770 37.851 38.487 0.223 0.000 1.030 77 N HN 0.088 nan 8.380 nan 0.000 0.600 78 N N 0.590 119.468 118.700 0.296 0.000 2.567 78 N HA -0.108 4.631 4.740 -0.001 0.000 0.195 78 N C 0.003 175.675 175.510 0.270 0.000 1.242 78 N CA 0.560 53.754 53.050 0.240 0.000 0.884 78 N CB 0.188 38.813 38.487 0.230 0.000 1.007 78 N HN 0.180 nan 8.380 nan 0.000 0.450 79 E N 1.434 121.816 120.200 0.304 0.000 2.830 79 E HA 0.055 4.404 4.350 -0.001 0.000 0.225 79 E C -0.047 176.613 176.600 0.101 0.000 1.109 79 E CA -0.480 56.046 56.400 0.209 0.000 1.392 79 E CB -0.156 29.652 29.700 0.180 0.000 1.349 79 E HN 0.289 nan 8.360 nan 0.000 0.433 80 D N 0.318 120.782 120.400 0.106 0.000 2.347 80 D HA -0.103 4.536 4.640 -0.001 0.000 0.213 80 D C 1.166 177.480 176.300 0.023 0.000 0.985 80 D CA 0.089 54.129 54.000 0.067 0.000 0.879 80 D CB -0.296 40.550 40.800 0.076 0.000 0.919 80 D HN 0.544 nan 8.370 nan 0.000 0.526 81 I N -1.779 118.806 120.570 0.024 0.000 2.967 81 I HA 0.224 4.394 4.170 -0.001 0.000 0.284 81 I C 0.322 176.411 176.117 -0.048 0.000 1.145 81 I CA -0.071 61.228 61.300 -0.002 0.000 1.704 81 I CB -0.197 37.812 38.000 0.015 0.000 1.385 81 I HN -0.201 nan 8.210 nan 0.000 0.673 82 Q N 1.302 121.055 119.800 -0.079 0.000 2.264 82 Q HA 0.254 4.593 4.340 -0.001 0.000 0.179 82 Q C -0.144 175.772 176.000 -0.140 0.000 0.521 82 Q CA 0.416 56.136 55.803 -0.138 0.000 0.829 82 Q CB 0.881 29.481 28.738 -0.230 0.000 0.840 82 Q HN 0.526 nan 8.270 nan 0.000 0.257 83 R N -0.208 120.167 120.500 -0.207 0.000 3.006 83 R HA 0.822 5.161 4.340 -0.001 0.000 0.261 83 R C -0.735 175.585 176.300 0.034 0.000 1.113 83 R CA -0.511 55.519 56.100 -0.117 0.000 0.973 83 R CB 0.892 31.100 30.300 -0.153 0.000 1.341 83 R HN 0.272 nan 8.270 nan 0.000 0.437 84 S N -0.219 115.588 115.700 0.178 0.000 2.533 84 S HA 0.222 4.691 4.470 -0.001 0.000 0.271 84 S C -1.103 173.648 174.600 0.252 0.000 1.143 84 S CA -0.663 57.747 58.200 0.351 0.000 0.891 84 S CB 1.783 65.119 63.200 0.226 0.000 1.105 84 S HN 0.466 nan 8.310 nan 0.000 0.468 85 V N 4.919 124.948 119.914 0.191 0.000 2.617 85 V HA 0.365 4.484 4.120 -0.001 0.000 0.304 85 V C 0.690 176.790 176.094 0.011 0.000 1.040 85 V CA 0.863 63.160 62.300 -0.004 0.000 1.149 85 V CB 0.654 32.297 31.823 -0.301 0.000 0.914 85 V HN 1.161 nan 8.190 nan 0.000 0.487 86 S N 6.174 121.864 115.700 -0.017 0.000 2.552 86 S HA 0.031 4.500 4.470 -0.001 0.000 0.289 86 S C 0.871 175.513 174.600 0.071 0.000 1.304 86 S CA 0.232 58.443 58.200 0.017 0.000 1.063 86 S CB 1.297 64.480 63.200 -0.028 0.000 0.848 86 S HN 0.917 nan 8.310 nan 0.000 0.499 87 Q N 2.853 122.709 119.800 0.092 0.000 1.993 87 Q HA -0.092 4.247 4.340 -0.001 0.000 0.202 87 Q C 2.327 178.409 176.000 0.136 0.000 0.984 87 Q CA 2.033 57.911 55.803 0.126 0.000 0.837 87 Q CB -1.126 27.688 28.738 0.126 0.000 0.902 87 Q HN 0.810 nan 8.270 nan 0.000 0.423 88 V N 1.062 121.048 119.914 0.121 0.000 2.353 88 V HA -0.315 3.804 4.120 -0.001 0.000 0.260 88 V C 2.132 178.330 176.094 0.173 0.000 1.091 88 V CA 2.356 64.733 62.300 0.129 0.000 1.088 88 V CB -0.779 31.109 31.823 0.108 0.000 0.672 88 V HN 0.248 nan 8.190 nan 0.000 0.455 89 F N -0.216 119.711 119.950 -0.038 0.000 2.094 89 F HA -0.026 4.500 4.527 -0.001 0.000 0.291 89 F C 2.134 177.829 175.800 -0.174 0.000 1.109 89 F CA 1.342 59.283 58.000 -0.099 0.000 1.221 89 F CB -0.441 38.474 39.000 -0.143 0.000 1.014 89 F HN 0.006 nan 8.300 nan 0.000 0.473 90 I N 0.604 121.123 120.570 -0.086 0.000 2.141 90 I HA -0.474 3.695 4.170 -0.001 0.000 0.243 90 I C 2.064 178.066 176.117 -0.190 0.000 1.035 90 I CA 1.897 62.974 61.300 -0.372 0.000 1.302 90 I CB -0.645 37.348 38.000 -0.012 0.000 1.006 90 I HN 0.191 nan 8.210 nan 0.000 0.413 91 D N 0.323 120.781 120.400 0.096 0.000 2.240 91 D HA -0.280 4.359 4.640 -0.001 0.000 0.204 91 D C 1.988 178.325 176.300 0.060 0.000 1.018 91 D CA 1.762 55.887 54.000 0.209 0.000 0.887 91 D CB -0.648 40.252 40.800 0.167 0.000 1.087 91 D HN 0.428 nan 8.370 nan 0.000 0.464 92 E N 0.087 120.259 120.200 -0.046 0.000 2.200 92 E HA -0.261 4.088 4.350 -0.001 0.000 0.211 92 E C 2.263 178.723 176.600 -0.234 0.000 1.048 92 E CA 1.296 57.619 56.400 -0.128 0.000 0.851 92 E CB -0.312 29.277 29.700 -0.184 0.000 0.747 92 E HN 0.306 nan 8.360 nan 0.000 0.462 93 I N -0.612 119.684 120.570 -0.457 0.000 2.090 93 I HA -0.275 3.894 4.170 -0.001 0.000 0.236 93 I C 2.181 178.164 176.117 -0.223 0.000 1.064 93 I CA 1.582 62.581 61.300 -0.502 0.000 1.324 93 I CB -0.491 37.011 38.000 -0.831 0.000 1.044 93 I HN 0.361 nan 8.210 nan 0.000 0.399 94 W N 0.723 121.895 121.300 -0.214 0.000 2.280 94 W HA -0.398 4.261 4.660 -0.001 0.000 0.332 94 W C 3.138 179.616 176.519 -0.069 0.000 1.300 94 W CA 1.619 58.860 57.345 -0.173 0.000 1.274 94 W CB -0.611 28.789 29.460 -0.100 0.000 1.141 94 W HN 0.194 nan 8.180 nan 0.000 0.474 95 S N 0.087 115.945 115.700 0.264 0.000 2.444 95 S HA -0.394 4.076 4.470 -0.001 0.000 0.225 95 S C 1.818 176.486 174.600 0.114 0.000 1.042 95 S CA 2.118 60.420 58.200 0.170 0.000 1.132 95 S CB -0.965 62.297 63.200 0.102 0.000 1.099 95 S HN 0.330 nan 8.310 nan 0.000 0.417 96 Q N 0.150 119.977 119.800 0.044 0.000 2.458 96 Q HA -0.142 4.197 4.340 -0.001 0.000 0.215 96 Q C 1.802 177.826 176.000 0.039 0.000 0.989 96 Q CA 1.984 57.800 55.803 0.022 0.000 0.895 96 Q CB -0.465 28.256 28.738 -0.027 0.000 0.934 96 Q HN 0.731 nan 8.270 nan 0.000 0.475 97 M N -2.111 117.531 119.600 0.070 0.000 2.447 97 M HA 0.065 4.544 4.480 -0.001 0.000 0.264 97 M C 1.689 178.077 176.300 0.148 0.000 1.095 97 M CA 1.642 57.000 55.300 0.098 0.000 1.125 97 M CB -0.110 32.554 32.600 0.107 0.000 1.389 97 M HN 0.061 nan 8.290 nan 0.000 0.459 98 T N -0.342 114.312 114.554 0.168 0.000 3.004 98 T HA 0.051 4.401 4.350 -0.001 0.000 0.243 98 T C 1.679 176.445 174.700 0.110 0.000 1.020 98 T CA 1.068 63.265 62.100 0.162 0.000 1.145 98 T CB -0.094 68.895 68.868 0.201 0.000 0.876 98 T HN 0.486 nan 8.240 nan 0.000 0.449 99 K N 0.793 121.250 120.400 0.094 0.000 2.173 99 K HA -0.168 4.151 4.320 -0.001 0.000 0.207 99 K C 1.903 178.538 176.600 0.059 0.000 1.046 99 K CA 1.740 58.068 56.287 0.068 0.000 0.929 99 K CB -0.041 32.492 32.500 0.056 0.000 0.720 99 K HN 0.412 nan 8.250 nan 0.000 0.453 100 E N -0.887 119.350 120.200 0.062 0.000 2.230 100 E HA 0.008 4.357 4.350 -0.001 0.000 0.192 100 E C 0.147 176.784 176.600 0.061 0.000 0.987 100 E CA 0.453 56.884 56.400 0.053 0.000 0.841 100 E CB 0.218 29.947 29.700 0.047 0.000 0.783 100 E HN 0.539 nan 8.360 nan 0.000 0.481 101 G N 1.567 110.414 108.800 0.079 0.000 2.623 101 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.281 101 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.281 101 G C 0.166 175.117 174.900 0.085 0.000 1.087 101 G CA 0.574 45.724 45.100 0.083 0.000 1.244 101 G HN 0.218 nan 8.290 nan 0.000 0.544 102 K N -0.916 119.550 120.400 0.110 0.000 2.620 102 K HA 0.234 4.553 4.320 -0.001 0.000 0.208 102 K C 1.156 177.853 176.600 0.161 0.000 1.582 102 K CA 0.657 57.014 56.287 0.118 0.000 1.083 102 K CB 0.617 33.181 32.500 0.107 0.000 1.420 102 K HN 1.011 nan 8.250 nan 0.000 0.582 103 C N 0.185 119.603 119.300 0.197 0.000 2.493 103 C HA 0.819 5.279 4.460 -0.001 0.000 0.326 103 C C -0.827 174.311 174.990 0.247 0.000 1.200 103 C CA -1.316 57.856 59.018 0.257 0.000 1.739 103 C CB 0.488 28.430 27.740 0.337 0.000 2.300 103 C HN 0.161 nan 8.230 nan 0.000 0.500 104 L N 4.236 125.633 121.223 0.291 0.000 2.362 104 L HA 0.766 5.105 4.340 -0.001 0.000 0.275 104 L C -2.319 174.653 176.870 0.171 0.000 0.998 104 L CA -2.131 52.845 54.840 0.226 0.000 0.820 104 L CB 2.173 44.369 42.059 0.228 0.000 1.270 104 L HN 0.641 nan 8.230 nan 0.000 0.415 105 P HA 0.361 nan 4.420 nan 0.000 0.286 105 P C -1.071 176.046 177.300 -0.306 0.000 1.269 105 P CA -0.098 62.775 63.100 -0.378 0.000 0.787 105 P CB 1.441 32.946 31.700 -0.324 0.000 0.920 106 I N 1.889 122.239 120.570 -0.367 0.000 3.631 106 I HA 0.413 4.582 4.170 -0.001 0.000 0.294 106 I C 0.929 176.898 176.117 -0.247 0.000 1.154 106 I CA -0.526 60.623 61.300 -0.253 0.000 1.092 106 I CB 1.489 39.372 38.000 -0.194 0.000 1.367 106 I HN 0.413 nan 8.210 nan 0.000 0.470 107 D N -0.727 119.564 120.400 -0.181 0.000 2.151 107 D HA -0.004 4.635 4.640 -0.001 0.000 0.260 107 D C 0.767 176.987 176.300 -0.133 0.000 1.358 107 D CA 0.283 54.193 54.000 -0.150 0.000 1.309 107 D CB 1.404 42.130 40.800 -0.124 0.000 2.149 107 D HN 0.509 nan 8.370 nan 0.000 0.379 108 Q N -0.219 119.509 119.800 -0.119 0.000 1.897 108 Q HA 0.279 4.618 4.340 -0.001 0.000 0.200 108 Q C -0.551 175.396 176.000 -0.089 0.000 0.677 108 Q CA 0.292 56.027 55.803 -0.113 0.000 0.808 108 Q CB 2.028 30.712 28.738 -0.091 0.000 1.229 108 Q HN 0.146 nan 8.270 nan 0.000 0.421 109 S N -0.216 115.448 115.700 -0.060 0.000 2.647 109 S HA 0.525 4.994 4.470 -0.001 0.000 0.300 109 S C 0.516 175.128 174.600 0.021 0.000 1.129 109 S CA -0.288 57.920 58.200 0.014 0.000 1.029 109 S CB 1.177 64.396 63.200 0.031 0.000 1.007 109 S HN 0.387 nan 8.310 nan 0.000 0.484 110 G N 4.918 113.769 108.800 0.085 0.000 3.215 110 G HA2 -0.055 3.904 3.960 -0.001 0.000 0.208 110 G HA3 -0.055 3.904 3.960 -0.001 0.000 0.208 110 G C 0.481 175.257 174.900 -0.207 0.000 1.014 110 G CA 0.613 45.529 45.100 -0.307 0.000 1.604 110 G HN 0.530 nan 8.290 nan 0.000 0.549 111 R N -1.126 119.337 120.500 -0.062 0.000 2.947 111 R HA 0.615 4.954 4.340 -0.001 0.000 0.253 111 R C 0.313 176.570 176.300 -0.072 0.000 1.208 111 R CA -0.835 55.249 56.100 -0.026 0.000 1.012 111 R CB 1.359 31.695 30.300 0.061 0.000 1.267 111 R HN 0.466 nan 8.270 nan 0.000 0.473 112 R N -1.568 118.905 120.500 -0.046 0.000 3.076 112 R HA 0.645 4.985 4.340 -0.001 0.000 0.239 112 R C 0.018 176.296 176.300 -0.036 0.000 1.392 112 R CA -0.422 55.642 56.100 -0.060 0.000 1.044 112 R CB 1.395 31.659 30.300 -0.059 0.000 1.389 112 R HN 0.565 nan 8.270 nan 0.000 0.498 113 S N -2.273 113.404 115.700 -0.039 0.000 3.917 113 S HA -0.009 4.460 4.470 -0.001 0.000 0.094 113 S C -0.436 174.145 174.600 -0.031 0.000 0.815 113 S CA 0.409 58.594 58.200 -0.025 0.000 1.362 113 S CB -0.604 62.582 63.200 -0.023 0.000 0.819 113 S HN 0.790 nan 8.310 nan 0.000 0.731 114 S N 0.162 115.830 115.700 -0.053 0.000 2.691 114 S HA -0.162 4.307 4.470 -0.001 0.000 0.262 114 S C 0.616 175.179 174.600 -0.063 0.000 1.284 114 S CA 1.658 59.821 58.200 -0.062 0.000 1.372 114 S CB -1.460 61.722 63.200 -0.030 0.000 1.693 114 S HN 0.671 nan 8.310 nan 0.000 0.647 115 N N 0.249 118.917 118.700 -0.054 0.000 2.994 115 N HA 0.177 4.916 4.740 -0.001 0.000 0.216 115 N C 1.212 176.688 175.510 -0.057 0.000 1.166 115 N CA 1.038 54.060 53.050 -0.046 0.000 1.155 115 N CB -0.607 37.864 38.487 -0.026 0.000 1.489 115 N HN 0.234 nan 8.380 nan 0.000 0.556 116 T N 1.143 115.670 114.554 -0.046 0.000 3.139 116 T HA -0.021 4.328 4.350 -0.001 0.000 0.267 116 T C 0.820 175.481 174.700 -0.064 0.000 1.164 116 T CA 1.163 63.234 62.100 -0.047 0.000 1.075 116 T CB -0.270 68.577 68.868 -0.035 0.000 0.904 116 T HN 0.401 nan 8.240 nan 0.000 0.540 117 T N 0.497 115.005 114.554 -0.077 0.000 3.182 117 T HA 0.251 4.601 4.350 -0.001 0.000 0.277 117 T C 0.367 174.974 174.700 -0.154 0.000 1.013 117 T CA -0.538 61.504 62.100 -0.097 0.000 0.900 117 T CB 0.147 68.972 68.868 -0.071 0.000 1.098 117 T HN 0.408 nan 8.240 nan 0.000 0.543 118 T N -0.905 113.543 114.554 -0.177 0.000 3.335 118 T HA 0.579 4.928 4.350 -0.001 0.000 0.321 118 T C 0.342 174.886 174.700 -0.261 0.000 0.960 118 T CA -0.198 61.726 62.100 -0.292 0.000 1.034 118 T CB 1.712 70.394 68.868 -0.310 0.000 1.040 118 T HN 0.151 nan 8.240 nan 0.000 0.454 119 T N 0.439 114.815 114.554 -0.297 0.000 3.608 119 T HA 0.254 4.603 4.350 -0.001 0.000 0.293 119 T C 0.447 175.054 174.700 -0.155 0.000 0.933 119 T CA -0.229 61.766 62.100 -0.175 0.000 1.081 119 T CB -0.029 68.781 68.868 -0.097 0.000 1.166 119 T HN 0.830 nan 8.240 nan 0.000 0.500 120 R N 0.533 120.930 120.500 -0.171 0.000 2.700 120 R HA 0.790 5.130 4.340 -0.001 0.000 0.253 120 R C -1.613 174.602 176.300 -0.143 0.000 1.091 120 R CA -0.828 55.265 56.100 -0.011 0.000 1.104 120 R CB 0.377 30.717 30.300 0.067 0.000 1.202 120 R HN 0.327 nan 8.270 nan 0.000 0.532 121 Y N -0.699 119.585 120.300 -0.027 0.000 2.504 121 Y HA 0.412 4.961 4.550 -0.001 0.000 0.344 121 Y C -1.142 174.887 175.900 0.216 0.000 1.023 121 Y CA -1.089 56.965 58.100 -0.077 0.000 1.020 121 Y CB 1.992 40.194 38.460 -0.429 0.000 1.282 121 Y HN 0.510 nan 8.280 nan 0.000 0.454 122 F N 4.215 124.292 119.950 0.212 0.000 2.379 122 F HA 0.648 5.174 4.527 -0.001 0.000 0.332 122 F C -0.678 175.305 175.800 0.306 0.000 1.096 122 F CA -1.814 56.330 58.000 0.240 0.000 1.105 122 F CB 0.518 39.577 39.000 0.099 0.000 1.189 122 F HN 0.280 nan 8.300 nan 0.000 0.515 123 I N 6.492 127.247 120.570 0.307 0.000 2.465 123 I HA 0.263 4.433 4.170 -0.001 0.000 0.291 123 I C -1.072 175.160 176.117 0.191 0.000 1.014 123 I CA -0.883 60.599 61.300 0.302 0.000 1.093 123 I CB 1.902 40.198 38.000 0.493 0.000 1.267 123 I HN 0.346 nan 8.210 nan 0.000 0.431 124 L N 4.576 125.903 121.223 0.174 0.000 2.259 124 L HA 0.367 4.706 4.340 -0.001 0.000 0.288 124 L C 0.476 177.534 176.870 0.313 0.000 1.051 124 L CA -0.515 54.395 54.840 0.116 0.000 0.824 124 L CB 0.216 42.295 42.059 0.033 0.000 1.206 124 L HN 0.770 nan 8.230 nan 0.000 0.429 125 W N 2.202 123.354 121.300 -0.246 0.000 2.381 125 W HA -0.013 4.646 4.660 -0.001 0.000 0.323 125 W C 1.089 177.407 176.519 -0.335 0.000 1.194 125 W CA -0.407 56.770 57.345 -0.279 0.000 1.296 125 W CB -0.081 29.160 29.460 -0.364 0.000 1.175 125 W HN 0.420 nan 8.180 nan 0.000 0.465 126 K N 0.988 121.127 120.400 -0.436 0.000 2.107 126 K HA 0.210 4.529 4.320 -0.001 0.000 0.251 126 K C 0.429 176.887 176.600 -0.237 0.000 1.012 126 K CA -0.495 55.528 56.287 -0.439 0.000 0.920 126 K CB 1.562 33.593 32.500 -0.782 0.000 1.033 126 K HN -0.182 nan 8.250 nan 0.000 0.478 127 S N 0.216 115.864 115.700 -0.088 0.000 2.618 127 S HA 0.109 4.578 4.470 -0.001 0.000 0.254 127 S C 1.260 175.937 174.600 0.128 0.000 1.284 127 S CA -0.125 58.090 58.200 0.024 0.000 0.975 127 S CB 0.228 63.447 63.200 0.032 0.000 1.022 127 S HN 0.482 nan 8.310 nan 0.000 0.571 128 L N 0.219 121.523 121.223 0.136 0.000 2.208 128 L HA 0.191 4.530 4.340 -0.001 0.000 0.196 128 L C 1.830 178.789 176.870 0.149 0.000 1.130 128 L CA 0.746 55.691 54.840 0.175 0.000 0.791 128 L CB -0.781 41.357 42.059 0.132 0.000 0.969 128 L HN 0.532 nan 8.230 nan 0.000 0.468 129 D N -0.680 119.780 120.400 0.100 0.000 2.421 129 D HA -0.182 4.457 4.640 -0.001 0.000 0.223 129 D C 1.846 178.199 176.300 0.089 0.000 0.979 129 D CA 1.100 55.148 54.000 0.080 0.000 0.959 129 D CB 0.010 40.846 40.800 0.060 0.000 0.874 129 D HN 0.157 nan 8.370 nan 0.000 0.513 130 S N -1.415 114.352 115.700 0.112 0.000 2.811 130 S HA -0.039 4.430 4.470 -0.001 0.000 0.237 130 S C 1.355 176.074 174.600 0.199 0.000 1.038 130 S CA -0.453 57.813 58.200 0.110 0.000 0.881 130 S CB -0.379 62.854 63.200 0.054 0.000 0.815 130 S HN 0.325 nan 8.310 nan 0.000 0.582 131 W N 3.173 124.489 121.300 0.026 0.000 2.436 131 W HA 0.024 4.683 4.660 -0.001 0.000 0.261 131 W C 2.142 178.661 176.519 -0.000 0.000 1.222 131 W CA 0.798 58.160 57.345 0.028 0.000 1.191 131 W CB -0.911 28.544 29.460 -0.008 0.000 1.132 131 W HN 0.500 nan 8.180 nan 0.000 0.596 132 A N -1.196 121.752 122.820 0.213 0.000 1.861 132 A HA -0.107 4.212 4.320 -0.001 0.000 0.212 132 A C 2.056 179.698 177.584 0.097 0.000 1.199 132 A CA 1.340 53.411 52.037 0.057 0.000 0.613 132 A CB -1.223 17.794 19.000 0.029 0.000 0.846 132 A HN 0.030 nan 8.150 nan 0.000 0.446 133 S N -0.744 115.038 115.700 0.137 0.000 2.512 133 S HA -0.102 4.367 4.470 -0.001 0.000 0.253 133 S C 1.514 176.245 174.600 0.219 0.000 0.984 133 S CA 1.152 59.438 58.200 0.144 0.000 0.962 133 S CB -0.420 62.854 63.200 0.123 0.000 0.747 133 S HN 0.432 nan 8.310 nan 0.000 0.525 134 L N -0.128 121.288 121.223 0.323 0.000 2.467 134 L HA 0.193 4.533 4.340 -0.001 0.000 0.213 134 L C 1.810 179.097 176.870 0.695 0.000 1.053 134 L CA 0.575 55.757 54.840 0.570 0.000 0.847 134 L CB -0.557 41.935 42.059 0.722 0.000 1.075 134 L HN 0.272 nan 8.230 nan 0.000 0.479 135 I N 0.457 121.129 120.570 0.170 0.000 2.072 135 I HA -0.314 3.855 4.170 -0.001 0.000 0.235 135 I C 2.678 178.584 176.117 -0.353 0.000 1.058 135 I CA 1.259 62.309 61.300 -0.418 0.000 1.320 135 I CB -1.218 36.375 38.000 -0.679 0.000 1.047 135 I HN 0.251 nan 8.210 nan 0.000 0.397 136 L N 1.397 122.475 121.223 -0.242 0.000 2.030 136 L HA -0.297 4.042 4.340 -0.001 0.000 0.222 136 L C 2.393 179.272 176.870 0.015 0.000 1.082 136 L CA 2.226 56.992 54.840 -0.123 0.000 0.785 136 L CB -1.318 40.762 42.059 0.035 0.000 0.895 136 L HN 0.441 nan 8.230 nan 0.000 0.439 137 Q N -1.929 117.969 119.800 0.164 0.000 2.515 137 Q HA -0.200 4.139 4.340 -0.001 0.000 0.214 137 Q C 1.746 177.980 176.000 0.391 0.000 0.971 137 Q CA 0.776 56.755 55.803 0.293 0.000 0.952 137 Q CB -0.425 28.506 28.738 0.323 0.000 0.999 137 Q HN 0.789 nan 8.270 nan 0.000 0.524 138 W N -0.521 120.672 121.300 -0.178 0.000 2.501 138 W HA -0.073 4.586 4.660 -0.001 0.000 0.309 138 W C 1.144 177.589 176.519 -0.123 0.000 1.165 138 W CA 0.850 57.752 57.345 -0.738 0.000 1.381 138 W CB -0.243 28.576 29.460 -1.068 0.000 1.142 138 W HN 0.133 nan 8.180 nan 0.000 0.509 139 F N 0.852 121.134 119.950 0.554 0.000 2.075 139 F HA -0.215 4.312 4.527 -0.001 0.000 0.297 139 F C 2.421 178.391 175.800 0.282 0.000 1.113 139 F CA 0.987 59.202 58.000 0.358 0.000 1.218 139 F CB -1.028 38.045 39.000 0.121 0.000 0.984 139 F HN -0.073 nan 8.300 nan 0.000 0.472 140 E N 1.187 121.623 120.200 0.394 0.000 2.045 140 E HA -0.272 4.077 4.350 -0.001 0.000 0.212 140 E C 1.716 178.472 176.600 0.259 0.000 1.039 140 E CA 1.874 58.435 56.400 0.269 0.000 0.860 140 E CB -0.602 29.227 29.700 0.215 0.000 0.776 140 E HN 0.138 nan 8.360 nan 0.000 0.467 141 D N -1.071 119.493 120.400 0.272 0.000 2.322 141 D HA -0.125 4.515 4.640 -0.001 0.000 0.210 141 D C 1.436 177.865 176.300 0.214 0.000 0.983 141 D CA 1.125 55.261 54.000 0.227 0.000 0.902 141 D CB 0.089 41.053 40.800 0.274 0.000 0.905 141 D HN 0.108 nan 8.370 nan 0.000 0.483 142 S N -2.261 113.623 115.700 0.307 0.000 2.942 142 S HA 0.395 4.864 4.470 -0.001 0.000 0.220 142 S C 1.586 176.336 174.600 0.251 0.000 0.945 142 S CA 0.511 58.904 58.200 0.322 0.000 0.851 142 S CB 1.597 65.166 63.200 0.614 0.000 0.820 142 S HN 0.357 nan 8.310 nan 0.000 0.624 143 G N 1.147 110.109 108.800 0.269 0.000 2.813 143 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.194 143 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.194 143 G C -0.019 174.937 174.900 0.093 0.000 1.010 143 G CA -0.384 44.814 45.100 0.164 0.000 0.771 143 G HN 0.351 nan 8.290 nan 0.000 0.485 144 K N 1.962 122.399 120.400 0.061 0.000 3.443 144 K HA 0.196 4.515 4.320 -0.001 0.000 0.290 144 K C 2.031 178.496 176.600 -0.224 0.000 0.785 144 K CA 0.754 56.982 56.287 -0.099 0.000 1.004 144 K CB -0.473 31.915 32.500 -0.186 0.000 1.084 144 K HN 0.676 nan 8.250 nan 0.000 0.366 145 L N -2.768 118.399 121.223 -0.093 0.000 2.209 145 L HA -0.018 4.321 4.340 -0.001 0.000 0.207 145 L C 1.468 178.266 176.870 -0.120 0.000 1.094 145 L CA 0.886 55.665 54.840 -0.102 0.000 0.790 145 L CB -0.390 41.704 42.059 0.059 0.000 0.932 145 L HN 0.166 nan 8.230 nan 0.000 0.447 146 N N -0.095 118.553 118.700 -0.086 0.000 2.036 146 N HA -0.179 4.560 4.740 -0.001 0.000 0.195 146 N C 0.453 175.891 175.510 -0.119 0.000 1.037 146 N CA 0.732 53.737 53.050 -0.076 0.000 0.855 146 N CB -0.300 38.152 38.487 -0.058 0.000 1.033 146 N HN 0.448 nan 8.380 nan 0.000 0.423 147 Q N 0.685 120.388 119.800 -0.161 0.000 2.493 147 Q HA -0.106 4.233 4.340 -0.001 0.000 0.342 147 Q C -0.617 175.252 176.000 -0.218 0.000 1.345 147 Q CA 0.883 56.565 55.803 -0.201 0.000 1.045 147 Q CB 0.543 29.118 28.738 -0.272 0.000 1.295 147 Q HN 0.074 nan 8.270 nan 0.000 0.462 148 V N 3.180 122.974 119.914 -0.200 0.000 2.482 148 V HA 0.519 4.638 4.120 -0.001 0.000 0.295 148 V C -0.590 175.389 176.094 -0.193 0.000 1.026 148 V CA -0.401 61.789 62.300 -0.182 0.000 0.856 148 V CB 1.648 33.393 31.823 -0.130 0.000 1.001 148 V HN 0.625 nan 8.190 nan 0.000 0.424 149 I N 3.932 124.373 120.570 -0.215 0.000 2.969 149 I HA 0.634 4.803 4.170 -0.001 0.000 0.307 149 I C 0.211 176.244 176.117 -0.141 0.000 1.149 149 I CA -0.076 61.108 61.300 -0.195 0.000 1.008 149 I CB 2.711 40.550 38.000 -0.268 0.000 1.232 149 I HN 0.635 nan 8.210 nan 0.000 0.435 150 T N 3.946 118.434 114.554 -0.110 0.000 2.824 150 T HA 0.361 4.710 4.350 -0.001 0.000 0.277 150 T C 1.125 175.801 174.700 -0.039 0.000 0.975 150 T CA -0.324 61.733 62.100 -0.073 0.000 0.966 150 T CB 0.751 69.579 68.868 -0.067 0.000 1.054 150 T HN 0.552 nan 8.240 nan 0.000 0.533 151 L N 0.954 122.165 121.223 -0.019 0.000 2.007 151 L HA 0.059 4.398 4.340 -0.001 0.000 0.205 151 L C 2.157 179.059 176.870 0.054 0.000 1.073 151 L CA 1.284 56.115 54.840 -0.014 0.000 0.744 151 L CB -0.658 41.376 42.059 -0.042 0.000 0.898 151 L HN 0.822 nan 8.230 nan 0.000 0.435 152 Y N 0.593 120.847 120.300 -0.076 0.000 2.864 152 Y HA -0.230 4.320 4.550 -0.001 0.000 0.336 152 Y C 1.789 177.665 175.900 -0.040 0.000 1.205 152 Y CA 0.019 58.084 58.100 -0.058 0.000 1.328 152 Y CB 0.082 38.509 38.460 -0.056 0.000 1.048 152 Y HN 0.333 nan 8.280 nan 0.000 0.509 153 E N -0.701 119.596 120.200 0.161 0.000 3.100 153 E HA -0.026 4.323 4.350 -0.001 0.000 0.191 153 E C 1.727 178.372 176.600 0.075 0.000 1.097 153 E CA 0.495 56.947 56.400 0.086 0.000 1.339 153 E CB -0.559 29.128 29.700 -0.021 0.000 1.330 153 E HN 0.398 nan 8.360 nan 0.000 0.511 154 L N 0.755 122.002 121.223 0.039 0.000 2.642 154 L HA 0.096 4.436 4.340 -0.001 0.000 0.236 154 L C 1.226 178.216 176.870 0.201 0.000 1.169 154 L CA 0.767 55.659 54.840 0.086 0.000 0.851 154 L CB -1.469 40.627 42.059 0.062 0.000 0.968 154 L HN -0.029 nan 8.230 nan 0.000 0.453 155 S N -0.781 115.002 115.700 0.137 0.000 3.362 155 S HA 0.224 4.693 4.470 -0.001 0.000 0.235 155 S C 1.184 175.872 174.600 0.147 0.000 1.026 155 S CA 0.148 58.423 58.200 0.125 0.000 1.257 155 S CB 0.071 63.264 63.200 -0.013 0.000 1.187 155 S HN 0.331 nan 8.310 nan 0.000 0.660 156 E N 0.096 120.343 120.200 0.078 0.000 2.646 156 E HA -0.282 4.067 4.350 -0.001 0.000 0.262 156 E C 1.159 177.861 176.600 0.171 0.000 1.250 156 E CA 1.453 57.906 56.400 0.089 0.000 0.974 156 E CB -1.033 28.628 29.700 -0.066 0.000 0.792 156 E HN 0.595 nan 8.360 nan 0.000 0.424 157 G N 0.026 108.944 108.800 0.197 0.000 2.781 157 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.157 157 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.157 157 G C 0.295 175.291 174.900 0.159 0.000 1.823 157 G CA 0.745 45.949 45.100 0.174 0.000 0.932 157 G HN 0.205 nan 8.290 nan 0.000 0.398 158 D N -0.696 119.794 120.400 0.150 0.000 2.650 158 D HA 0.266 4.905 4.640 -0.001 0.000 0.265 158 D C -0.175 176.247 176.300 0.202 0.000 1.339 158 D CA -0.132 53.961 54.000 0.154 0.000 0.816 158 D CB 0.678 41.550 40.800 0.120 0.000 1.091 158 D HN 0.005 nan 8.370 nan 0.000 0.483 159 E N 0.150 120.497 120.200 0.246 0.000 3.269 159 E HA 0.219 4.568 4.350 -0.001 0.000 0.221 159 E C -0.530 176.276 176.600 0.343 0.000 1.113 159 E CA -0.136 56.479 56.400 0.358 0.000 1.385 159 E CB 0.793 30.750 29.700 0.429 0.000 1.345 159 E HN -0.135 nan 8.360 nan 0.000 0.435 160 T N 0.573 115.292 114.554 0.275 0.000 3.378 160 T HA 0.339 4.689 4.350 -0.001 0.000 0.359 160 T C 0.296 175.082 174.700 0.142 0.000 1.815 160 T CA -0.129 62.115 62.100 0.239 0.000 1.509 160 T CB 0.120 69.136 68.868 0.246 0.000 1.049 160 T HN -0.107 nan 8.240 nan 0.000 0.705 161 V N 1.251 121.298 119.914 0.222 0.000 3.815 161 V HA 0.427 4.546 4.120 -0.001 0.000 0.284 161 V C 1.283 177.397 176.094 0.034 0.000 1.266 161 V CA -1.110 61.292 62.300 0.171 0.000 0.923 161 V CB 0.739 32.759 31.823 0.329 0.000 1.267 161 V HN 0.461 nan 8.190 nan 0.000 0.461 162 N N 0.315 118.927 118.700 -0.147 0.000 3.115 162 N HA 0.049 4.789 4.740 -0.001 0.000 0.305 162 N C -1.644 173.552 175.510 -0.524 0.000 1.305 162 N CA 0.015 52.896 53.050 -0.282 0.000 1.154 162 N CB -0.243 38.067 38.487 -0.295 0.000 1.454 162 N HN 0.524 nan 8.380 nan 0.000 0.551 163 W N 0.517 121.661 121.300 -0.260 0.000 2.391 163 W HA 0.260 4.919 4.660 -0.001 0.000 0.312 163 W C 0.834 177.242 176.519 -0.185 0.000 1.003 163 W CA -0.728 56.321 57.345 -0.494 0.000 1.375 163 W CB 1.006 29.838 29.460 -1.046 0.000 1.253 163 W HN 0.071 nan 8.180 nan 0.000 0.416 164 E N 1.524 121.879 120.200 0.259 0.000 2.482 164 E HA -0.056 4.293 4.350 -0.001 0.000 0.200 164 E C 1.131 178.291 176.600 0.934 0.000 1.147 164 E CA 0.433 57.191 56.400 0.597 0.000 0.912 164 E CB -0.491 29.518 29.700 0.515 0.000 0.938 164 E HN 0.474 nan 8.360 nan 0.000 0.519 165 F N -1.657 118.722 119.950 0.714 0.000 2.695 165 F HA 0.227 4.753 4.527 -0.001 0.000 0.303 165 F C 1.096 177.026 175.800 0.218 0.000 1.091 165 F CA -0.709 57.511 58.000 0.366 0.000 1.300 165 F CB -0.934 38.111 39.000 0.075 0.000 1.071 165 F HN -0.031 nan 8.300 nan 0.000 0.578 166 H N 0.806 120.143 119.070 0.444 0.000 2.237 166 H HA 0.094 4.649 4.556 -0.001 0.000 0.378 166 H C 1.133 176.633 175.328 0.287 0.000 2.160 166 H CA 0.356 56.606 56.048 0.336 0.000 1.384 166 H CB -0.131 29.800 29.762 0.282 0.000 1.565 166 H HN 0.017 nan 8.280 nan 0.000 0.504 167 R N -1.361 119.066 120.500 -0.122 0.000 3.843 167 R HA -0.279 4.061 4.340 -0.001 0.000 0.304 167 R C 0.919 177.035 176.300 -0.307 0.000 1.298 167 R CA 1.426 57.432 56.100 -0.156 0.000 1.247 167 R CB -1.864 28.383 30.300 -0.089 0.000 1.636 167 R HN 0.848 nan 8.270 nan 0.000 0.582 168 M N 1.484 120.741 119.600 -0.572 0.000 2.246 168 M HA 0.075 4.555 4.480 -0.001 0.000 0.327 168 M C -2.063 173.780 176.300 -0.762 0.000 1.090 168 M CA -0.244 54.285 55.300 -1.285 0.000 1.087 168 M CB 0.486 32.387 32.600 -1.165 0.000 1.587 168 M HN -0.259 nan 8.290 nan 0.000 0.444 169 P HA 0.155 nan 4.420 nan 0.000 0.280 169 P C -0.442 176.634 177.300 -0.374 0.000 1.244 169 P CA -0.238 62.588 63.100 -0.457 0.000 0.784 169 P CB 0.824 32.291 31.700 -0.389 0.000 0.913 170 E N 1.577 121.619 120.200 -0.263 0.000 2.026 170 E HA -0.250 4.099 4.350 -0.001 0.000 0.206 170 E C 1.849 178.351 176.600 -0.164 0.000 1.028 170 E CA 2.236 58.527 56.400 -0.182 0.000 0.845 170 E CB -0.809 28.815 29.700 -0.127 0.000 0.772 170 E HN 0.542 nan 8.360 nan 0.000 0.462 171 S N 0.728 116.335 115.700 -0.154 0.000 2.453 171 S HA -0.240 4.229 4.470 -0.001 0.000 0.250 171 S C 1.884 176.442 174.600 -0.070 0.000 1.044 171 S CA 1.504 59.646 58.200 -0.097 0.000 1.010 171 S CB -0.471 62.645 63.200 -0.139 0.000 0.793 171 S HN 0.169 nan 8.310 nan 0.000 0.493 172 L N -0.376 120.676 121.223 -0.284 0.000 2.433 172 L HA 0.341 4.680 4.340 -0.001 0.000 0.200 172 L C 2.353 179.116 176.870 -0.179 0.000 1.059 172 L CA 0.176 54.742 54.840 -0.456 0.000 0.835 172 L CB -0.571 40.640 42.059 -1.414 0.000 1.076 172 L HN 0.146 nan 8.230 nan 0.000 0.481 173 L N -0.144 120.923 121.223 -0.260 0.000 2.082 173 L HA -0.372 3.967 4.340 -0.001 0.000 0.223 173 L C 2.767 179.568 176.870 -0.116 0.000 1.086 173 L CA 2.068 56.773 54.840 -0.225 0.000 0.793 173 L CB -0.557 41.366 42.059 -0.227 0.000 0.896 173 L HN 0.365 nan 8.230 nan 0.000 0.441 174 Y N -0.311 119.878 120.300 -0.185 0.000 2.030 174 Y HA -0.373 4.176 4.550 -0.001 0.000 0.274 174 Y C 2.324 178.087 175.900 -0.229 0.000 1.153 174 Y CA 1.777 59.741 58.100 -0.226 0.000 1.115 174 Y CB -1.417 36.867 38.460 -0.293 0.000 0.969 174 Y HN 0.157 nan 8.280 nan 0.000 0.488 175 Y N 0.212 120.177 120.300 -0.558 0.000 2.219 175 Y HA -0.380 4.169 4.550 -0.001 0.000 0.283 175 Y C 2.849 178.591 175.900 -0.264 0.000 1.191 175 Y CA 1.987 59.757 58.100 -0.551 0.000 1.199 175 Y CB -0.749 37.540 38.460 -0.284 0.000 0.972 175 Y HN 0.403 nan 8.280 nan 0.000 0.527 176 C N -2.217 117.050 119.300 -0.056 0.000 2.504 176 C HA 0.011 4.470 4.460 -0.001 0.000 0.279 176 C C 2.433 177.370 174.990 -0.088 0.000 1.358 176 C CA -0.499 58.489 59.018 -0.050 0.000 1.747 176 C CB -1.122 26.523 27.740 -0.158 0.000 2.037 176 C HN 0.369 nan 8.230 nan 0.000 0.503 177 L N 1.902 123.055 121.223 -0.117 0.000 2.005 177 L HA -0.062 4.277 4.340 -0.001 0.000 0.207 177 L C 2.618 179.460 176.870 -0.046 0.000 1.072 177 L CA 1.715 56.510 54.840 -0.075 0.000 0.744 177 L CB -1.522 40.513 42.059 -0.040 0.000 0.895 177 L HN 0.385 nan 8.230 nan 0.000 0.433 178 K N -0.235 120.116 120.400 -0.081 0.000 2.259 178 K HA -0.215 4.105 4.320 -0.001 0.000 0.206 178 K C -0.698 175.882 176.600 -0.034 0.000 1.044 178 K CA 1.738 57.985 56.287 -0.067 0.000 0.931 178 K CB -0.525 31.847 32.500 -0.214 0.000 0.726 178 K HN 0.257 nan 8.250 nan 0.000 0.467 179 P HA -0.043 nan 4.420 nan 0.000 0.231 179 P C 0.166 177.476 177.300 0.017 0.000 1.168 179 P CA 0.688 63.792 63.100 0.007 0.000 0.779 179 P CB 0.223 31.939 31.700 0.025 0.000 0.844 180 L N -0.461 120.768 121.223 0.011 0.000 3.062 180 L HA 0.008 4.347 4.340 -0.001 0.000 0.264 180 L C -0.491 176.394 176.870 0.025 0.000 1.242 180 L CA 0.170 55.023 54.840 0.022 0.000 1.072 180 L CB -0.968 41.102 42.059 0.018 0.000 1.420 180 L HN 0.064 nan 8.230 nan 0.000 0.412 181 C N -1.805 117.508 119.300 0.022 0.000 3.226 181 C HA 0.113 4.572 4.460 -0.001 0.000 0.365 181 C C 0.939 175.941 174.990 0.020 0.000 1.027 181 C CA -1.303 57.727 59.018 0.021 0.000 1.319 181 C CB 0.410 28.160 27.740 0.017 0.000 1.718 181 C HN 0.407 nan 8.230 nan 0.000 0.554 182 D N 1.148 121.562 120.400 0.023 0.000 2.129 182 D HA 0.087 4.727 4.640 -0.001 0.000 0.220 182 D C 1.769 178.080 176.300 0.019 0.000 0.988 182 D CA 1.356 55.370 54.000 0.023 0.000 0.904 182 D CB 0.478 41.293 40.800 0.025 0.000 1.018 182 D HN 0.603 nan 8.370 nan 0.000 0.444 183 R N -1.229 119.282 120.500 0.019 0.000 2.646 183 R HA 0.257 4.596 4.340 -0.001 0.000 0.226 183 R C -0.134 176.175 176.300 0.015 0.000 0.928 183 R CA -0.245 55.864 56.100 0.015 0.000 1.010 183 R CB 0.949 31.258 30.300 0.015 0.000 1.516 183 R HN 0.044 nan 8.270 nan 0.000 0.621 184 N N 2.725 121.436 118.700 0.019 0.000 2.501 184 N HA 0.169 4.909 4.740 -0.001 0.000 0.245 184 N C -0.398 175.126 175.510 0.024 0.000 0.974 184 N CA -0.151 52.911 53.050 0.021 0.000 0.941 184 N CB 1.554 40.055 38.487 0.023 0.000 1.122 184 N HN 0.211 nan 8.380 nan 0.000 0.507 185 R N 1.667 122.180 120.500 0.022 0.000 2.884 185 R HA 0.893 5.233 4.340 -0.001 0.000 0.199 185 R C -0.321 175.996 176.300 0.029 0.000 1.508 185 R CA -0.755 55.359 56.100 0.023 0.000 0.952 185 R CB 0.294 30.604 30.300 0.016 0.000 2.325 185 R HN 0.346 nan 8.270 nan 0.000 0.514 186 A N -0.827 122.008 122.820 0.024 0.000 2.438 186 A HA 0.570 4.889 4.320 -0.001 0.000 0.301 186 A C -1.338 176.252 177.584 0.010 0.000 1.101 186 A CA -0.252 51.800 52.037 0.025 0.000 0.621 186 A CB 1.409 20.439 19.000 0.050 0.000 1.350 186 A HN 0.636 nan 8.150 nan 0.000 0.496 187 T N 0.180 114.733 114.554 -0.001 0.000 2.957 187 T HA 0.516 4.865 4.350 -0.001 0.000 0.336 187 T C -0.562 174.120 174.700 -0.031 0.000 1.462 187 T CA -0.467 61.625 62.100 -0.014 0.000 1.073 187 T CB 0.667 69.523 68.868 -0.019 0.000 1.319 187 T HN 0.704 nan 8.240 nan 0.000 0.485 188 M N 2.790 122.370 119.600 -0.034 0.000 2.113 188 M HA 0.411 4.890 4.480 -0.001 0.000 0.288 188 M C -0.155 176.104 176.300 -0.068 0.000 1.225 188 M CA 0.036 55.302 55.300 -0.056 0.000 1.148 188 M CB 0.321 32.880 32.600 -0.069 0.000 1.388 188 M HN 0.389 nan 8.290 nan 0.000 0.469 189 L N 1.624 122.797 121.223 -0.083 0.000 2.594 189 L HA 0.277 4.616 4.340 -0.001 0.000 0.245 189 L C 0.220 177.033 176.870 -0.095 0.000 1.460 189 L CA -0.355 54.436 54.840 -0.082 0.000 0.865 189 L CB 0.381 42.391 42.059 -0.081 0.000 1.131 189 L HN 0.688 nan 8.230 nan 0.000 0.506 190 K N 0.792 121.131 120.400 -0.103 0.000 2.352 190 K HA -0.023 4.296 4.320 -0.001 0.000 0.258 190 K C -0.192 176.346 176.600 -0.104 0.000 1.123 190 K CA 0.721 56.936 56.287 -0.120 0.000 0.779 190 K CB 0.122 32.551 32.500 -0.117 0.000 1.020 190 K HN 0.314 nan 8.250 nan 0.000 0.522 191 D N -1.574 118.764 120.400 -0.104 0.000 3.008 191 D HA -0.064 4.575 4.640 -0.001 0.000 0.264 191 D C -0.916 175.330 176.300 -0.090 0.000 1.035 191 D CA -0.284 53.663 54.000 -0.087 0.000 0.749 191 D CB 0.386 41.136 40.800 -0.083 0.000 2.193 191 D HN 0.495 nan 8.370 nan 0.000 0.466 192 E N 0.679 120.835 120.200 -0.073 0.000 2.505 192 E HA 0.027 4.377 4.350 -0.001 0.000 0.197 192 E C 0.045 176.604 176.600 -0.069 0.000 1.111 192 E CA 0.763 57.123 56.400 -0.068 0.000 0.887 192 E CB -0.020 29.647 29.700 -0.054 0.000 0.913 192 E HN 0.350 nan 8.360 nan 0.000 0.517 193 N N -0.616 118.038 118.700 -0.076 0.000 1.941 193 N HA 0.075 4.815 4.740 -0.001 0.000 0.229 193 N C -0.789 174.670 175.510 -0.084 0.000 1.397 193 N CA 0.381 53.387 53.050 -0.073 0.000 0.824 193 N CB 0.774 39.226 38.487 -0.059 0.000 1.083 193 N HN 0.167 nan 8.380 nan 0.000 0.488 194 D N -0.373 119.965 120.400 -0.102 0.000 4.378 194 D HA 0.425 5.064 4.640 -0.001 0.000 0.318 194 D C -1.201 175.008 176.300 -0.152 0.000 1.651 194 D CA -0.520 53.412 54.000 -0.114 0.000 0.976 194 D CB 0.880 41.629 40.800 -0.085 0.000 1.451 194 D HN 0.008 nan 8.370 nan 0.000 0.665 195 K N -1.492 118.828 120.400 -0.134 0.000 3.191 195 K HA 0.549 4.868 4.320 -0.001 0.000 0.325 195 K C -1.653 174.882 176.600 -0.109 0.000 1.105 195 K CA -0.681 55.518 56.287 -0.148 0.000 0.843 195 K CB 1.208 33.573 32.500 -0.226 0.000 1.452 195 K HN 1.151 nan 8.250 nan 0.000 0.393 196 V N -3.032 116.821 119.914 -0.101 0.000 3.097 196 V HA 0.589 4.708 4.120 -0.001 0.000 0.263 196 V C -1.603 174.441 176.094 -0.083 0.000 1.857 196 V CA -1.162 61.087 62.300 -0.084 0.000 0.960 196 V CB 0.840 32.612 31.823 -0.083 0.000 1.360 196 V HN 0.892 nan 8.190 nan 0.000 0.456 197 I N 0.716 121.237 120.570 -0.082 0.000 3.145 197 I HA 1.008 5.178 4.170 -0.001 0.000 0.313 197 I C 0.126 176.174 176.117 -0.116 0.000 1.122 197 I CA -0.677 60.576 61.300 -0.079 0.000 0.987 197 I CB 2.232 40.211 38.000 -0.035 0.000 1.236 197 I HN 1.195 nan 8.210 nan 0.000 0.453 198 A N 2.770 125.535 122.820 -0.093 0.000 2.435 198 A HA 0.883 5.203 4.320 -0.001 0.000 0.304 198 A C -0.824 176.726 177.584 -0.058 0.000 1.064 198 A CA -0.507 51.462 52.037 -0.112 0.000 0.727 198 A CB 1.517 20.462 19.000 -0.093 0.000 1.284 198 A HN 0.507 nan 8.150 nan 0.000 0.415 199 I N 0.000 120.530 120.570 -0.067 0.000 2.984 199 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 199 I CA 0.000 61.311 61.300 0.018 0.000 1.566 199 I CB 0.000 38.058 38.000 0.096 0.000 1.214 199 I HN 0.000 nan 8.210 nan 0.000 0.494