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 3mfd_1_A DATA FIRST_RESID 28 DATA SEQUENCE AIDVSAKSAI IIDGASGRVL YAKDEHQKRR IASITKIXTA VLAIESGKXD DATA SEQUENCE QTVTVSANAV RTEGSAIYLT EGQKVKLKDL VYGLXLRSGN DAAVAIAEHV DATA SEQUENCE GGSLDGFVYX XNQKAEQLGX KNTRFQNPHG LDDHENHYST AYDXAILTKY DATA SEQUENCE AXKLKDYQKI SGTKIYKAET XESVWKNKNK LLTXLYPYST GGKTGYTKLA DATA SEQUENCE KRTLVSTASK DGIDLIAVTI NDPNDWDDHX KXFNYVFEHY QTYLIAKKGD DATA SEQUENCE IPKLKGTFYE SKAFIKRDIT YLLTEEEKEN VKINTTLLKP KKAWEKDASK DATA SEQUENCE IPDIVGHXEI XFNDATIAKV PIYYEN 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 28 A HA 0.000 nan 4.320 nan 0.000 0.244 28 A C 0.000 177.389 177.584 -0.324 0.000 1.274 28 A CA 0.000 51.944 52.037 -0.155 0.000 0.836 28 A CB 0.000 18.950 19.000 -0.084 0.000 0.831 29 I N 1.450 121.678 120.570 -0.569 0.000 2.371 29 I HA 0.354 4.523 4.170 -0.001 0.000 0.290 29 I C -0.569 175.324 176.117 -0.374 0.000 1.028 29 I CA 0.138 61.049 61.300 -0.648 0.000 1.345 29 I CB 1.234 38.497 38.000 -1.228 0.000 1.407 29 I HN 0.672 nan 8.210 nan 0.000 0.501 30 D N 6.412 126.671 120.400 -0.234 0.000 2.593 30 D HA 0.548 5.187 4.640 -0.001 0.000 0.251 30 D C -0.916 175.329 176.300 -0.091 0.000 1.140 30 D CA -0.342 53.593 54.000 -0.109 0.000 0.855 30 D CB 1.687 42.453 40.800 -0.056 0.000 1.267 30 D HN 0.271 nan 8.370 nan 0.000 0.532 31 V N 0.805 120.696 119.914 -0.038 0.000 3.074 31 V HA 0.621 4.740 4.120 -0.001 0.000 0.314 31 V C 0.456 176.553 176.094 0.004 0.000 1.117 31 V CA -0.636 61.651 62.300 -0.022 0.000 1.014 31 V CB 1.807 33.622 31.823 -0.012 0.000 1.057 31 V HN 0.453 nan 8.190 nan 0.000 0.438 32 S N 0.869 116.571 115.700 0.003 0.000 2.575 32 S HA 0.464 4.934 4.470 -0.001 0.000 0.215 32 S C 0.901 175.505 174.600 0.007 0.000 0.966 32 S CA 0.433 58.636 58.200 0.006 0.000 0.911 32 S CB -0.035 63.168 63.200 0.006 0.000 0.780 32 S HN 1.328 nan 8.310 nan 0.000 0.514 33 A N 1.723 124.549 122.820 0.010 0.000 2.407 33 A HA 0.334 4.654 4.320 -0.001 0.000 0.248 33 A C 1.133 178.718 177.584 0.002 0.000 1.082 33 A CA -0.272 51.770 52.037 0.008 0.000 0.785 33 A CB 0.417 19.425 19.000 0.014 0.000 1.020 33 A HN 0.278 nan 8.150 nan 0.000 0.489 34 K N 0.539 120.936 120.400 -0.005 0.000 2.062 34 K HA 0.018 4.338 4.320 -0.001 0.000 0.205 34 K C 0.062 176.647 176.600 -0.026 0.000 1.051 34 K CA 1.211 57.490 56.287 -0.014 0.000 0.941 34 K CB -0.004 32.487 32.500 -0.015 0.000 0.719 34 K HN 0.566 nan 8.250 nan 0.000 0.440 35 S N -0.553 115.131 115.700 -0.027 0.000 2.536 35 S HA 0.671 5.141 4.470 -0.001 0.000 0.287 35 S C -1.239 173.336 174.600 -0.041 0.000 1.101 35 S CA -0.888 57.284 58.200 -0.047 0.000 0.950 35 S CB 2.205 65.377 63.200 -0.046 0.000 1.056 35 S HN 0.312 nan 8.310 nan 0.000 0.481 36 A N 2.251 125.028 122.820 -0.073 0.000 2.606 36 A HA 0.918 5.237 4.320 -0.001 0.000 0.293 36 A C -1.584 175.931 177.584 -0.116 0.000 1.082 36 A CA -0.560 51.443 52.037 -0.057 0.000 0.685 36 A CB 1.179 20.196 19.000 0.028 0.000 1.284 36 A HN 0.823 nan 8.150 nan 0.000 0.408 37 I N 0.625 121.139 120.570 -0.094 0.000 2.841 37 I HA 0.657 4.826 4.170 -0.001 0.000 0.298 37 I C -1.913 174.153 176.117 -0.086 0.000 1.304 37 I CA -0.827 60.413 61.300 -0.100 0.000 1.019 37 I CB 1.981 39.925 38.000 -0.094 0.000 1.282 37 I HN 0.807 nan 8.210 nan 0.000 0.432 38 I N 7.776 128.319 120.570 -0.045 0.000 2.533 38 I HA 0.596 4.766 4.170 -0.001 0.000 0.290 38 I C -1.417 174.664 176.117 -0.059 0.000 1.056 38 I CA -0.548 60.699 61.300 -0.087 0.000 1.057 38 I CB 1.629 39.532 38.000 -0.161 0.000 1.240 38 I HN 0.536 nan 8.210 nan 0.000 0.423 39 I N 3.233 123.771 120.570 -0.054 0.000 2.785 39 I HA 0.580 4.750 4.170 -0.001 0.000 0.302 39 I C -1.022 175.066 176.117 -0.048 0.000 1.069 39 I CA -0.749 60.521 61.300 -0.051 0.000 1.045 39 I CB 1.870 39.831 38.000 -0.065 0.000 1.236 39 I HN 0.477 nan 8.210 nan 0.000 0.429 40 D N 3.640 124.001 120.400 -0.066 0.000 2.358 40 D HA 0.230 4.870 4.640 -0.001 0.000 0.258 40 D C 1.267 177.540 176.300 -0.044 0.000 1.223 40 D CA 0.337 54.291 54.000 -0.077 0.000 0.886 40 D CB 1.753 42.474 40.800 -0.130 0.000 1.120 40 D HN 0.783 nan 8.370 nan 0.000 0.482 41 G N 3.118 111.909 108.800 -0.015 0.000 2.470 41 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.220 41 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.220 41 G C 1.263 176.158 174.900 -0.009 0.000 1.121 41 G CA 0.863 45.964 45.100 0.002 0.000 0.766 41 G HN 0.607 nan 8.290 nan 0.000 0.553 42 A N 1.177 123.979 122.820 -0.030 0.000 1.835 42 A HA 0.093 4.413 4.320 -0.001 0.000 0.213 42 A C 2.701 180.272 177.584 -0.021 0.000 1.210 42 A CA 2.310 54.330 52.037 -0.028 0.000 0.605 42 A CB -0.652 18.320 19.000 -0.047 0.000 0.860 42 A HN 0.678 nan 8.150 nan 0.000 0.447 43 S N -2.322 113.342 115.700 -0.061 0.000 2.478 43 S HA 0.374 4.844 4.470 -0.001 0.000 0.222 43 S C 1.534 176.151 174.600 0.030 0.000 1.008 43 S CA 1.202 59.399 58.200 -0.004 0.000 0.928 43 S CB 0.015 63.163 63.200 -0.087 0.000 0.781 43 S HN 1.992 nan 8.310 nan 0.000 0.518 44 G N 1.600 110.397 108.800 -0.005 0.000 2.179 44 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.260 44 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.260 44 G C 0.153 175.060 174.900 0.011 0.000 0.977 44 G CA 0.215 45.311 45.100 -0.007 0.000 0.641 44 G HN 0.754 nan 8.290 nan 0.000 0.533 45 R N 0.381 120.902 120.500 0.035 0.000 2.570 45 R HA 0.375 4.715 4.340 -0.001 0.000 0.277 45 R C 0.522 176.862 176.300 0.065 0.000 1.039 45 R CA -0.119 56.040 56.100 0.098 0.000 1.065 45 R CB 0.386 30.775 30.300 0.148 0.000 0.964 45 R HN 0.091 nan 8.270 nan 0.000 0.428 46 V N 7.504 127.483 119.914 0.108 0.000 2.470 46 V HA 0.008 4.128 4.120 -0.001 0.000 0.276 46 V C 1.242 177.395 176.094 0.098 0.000 1.040 46 V CA 0.132 62.481 62.300 0.081 0.000 1.008 46 V CB 1.096 32.991 31.823 0.121 0.000 0.990 46 V HN 0.806 nan 8.190 nan 0.000 0.477 47 L N 4.525 125.779 121.223 0.051 0.000 2.357 47 L HA 0.306 4.645 4.340 -0.001 0.000 0.211 47 L C 0.234 177.206 176.870 0.169 0.000 1.075 47 L CA 0.580 55.467 54.840 0.077 0.000 0.830 47 L CB 0.104 42.072 42.059 -0.150 0.000 0.996 47 L HN 0.661 nan 8.230 nan 0.000 0.467 48 Y N 0.247 120.523 120.300 -0.040 0.000 2.519 48 Y HA 0.670 5.220 4.550 -0.001 0.000 0.336 48 Y C -1.572 174.283 175.900 -0.074 0.000 1.089 48 Y CA -1.133 56.929 58.100 -0.064 0.000 1.025 48 Y CB 1.503 39.883 38.460 -0.133 0.000 1.318 48 Y HN -0.123 nan 8.280 nan 0.000 0.452 49 A N 5.455 127.719 122.820 -0.928 0.000 2.547 49 A HA 0.721 5.041 4.320 -0.001 0.000 0.297 49 A C -1.971 175.139 177.584 -0.790 0.000 1.056 49 A CA -0.943 50.678 52.037 -0.694 0.000 0.688 49 A CB 1.879 20.690 19.000 -0.314 0.000 1.282 49 A HN 0.654 nan 8.150 nan 0.000 0.400 50 K N 1.909 121.993 120.400 -0.527 0.000 2.613 50 K HA 0.417 4.737 4.320 -0.001 0.000 0.248 50 K C -0.854 175.630 176.600 -0.194 0.000 0.959 50 K CA -0.303 55.794 56.287 -0.316 0.000 0.855 50 K CB 0.992 33.366 32.500 -0.209 0.000 1.143 50 K HN 0.734 nan 8.250 nan 0.000 0.437 51 D N 3.182 123.490 120.400 -0.153 0.000 2.692 51 D HA -0.164 4.475 4.640 -0.001 0.000 0.233 51 D C 0.843 177.063 176.300 -0.133 0.000 1.172 51 D CA 1.385 55.319 54.000 -0.111 0.000 0.636 51 D CB 0.046 40.800 40.800 -0.076 0.000 1.028 51 D HN 0.751 nan 8.370 nan 0.000 0.419 52 E N -0.353 119.715 120.200 -0.220 0.000 2.482 52 E HA -0.163 4.186 4.350 -0.001 0.000 0.196 52 E C 0.670 177.055 176.600 -0.358 0.000 1.047 52 E CA 0.834 57.061 56.400 -0.288 0.000 0.869 52 E CB -0.163 29.329 29.700 -0.347 0.000 0.836 52 E HN 0.615 nan 8.360 nan 0.000 0.520 53 H N 0.161 119.184 119.070 -0.077 0.000 2.672 53 H HA 0.178 4.733 4.556 -0.001 0.000 0.277 53 H C -0.014 175.265 175.328 -0.083 0.000 1.074 53 H CA -0.337 55.655 56.048 -0.094 0.000 1.173 53 H CB 0.560 30.224 29.762 -0.163 0.000 1.558 53 H HN 0.148 nan 8.280 nan 0.000 0.539 54 Q N 2.292 122.093 119.800 0.002 0.000 2.293 54 Q HA 0.110 4.450 4.340 -0.001 0.000 0.263 54 Q C -0.392 175.581 176.000 -0.044 0.000 1.002 54 Q CA -0.142 55.641 55.803 -0.033 0.000 0.910 54 Q CB 0.446 29.157 28.738 -0.044 0.000 1.185 54 Q HN 0.071 nan 8.270 nan 0.000 0.401 55 K N 4.106 124.448 120.400 -0.097 0.000 2.447 55 K HA 0.212 4.531 4.320 -0.001 0.000 0.281 55 K C -0.307 176.237 176.600 -0.094 0.000 1.031 55 K CA 0.367 56.570 56.287 -0.139 0.000 1.019 55 K CB 0.600 32.842 32.500 -0.431 0.000 0.918 55 K HN 0.567 nan 8.250 nan 0.000 0.476 56 R N 2.065 122.561 120.500 -0.006 0.000 2.774 56 R HA 0.306 4.645 4.340 -0.001 0.000 0.272 56 R C -0.736 175.613 176.300 0.082 0.000 1.000 56 R CA -1.171 54.939 56.100 0.017 0.000 0.906 56 R CB 1.797 32.101 30.300 0.007 0.000 1.227 56 R HN 0.493 nan 8.270 nan 0.000 0.468 57 R N 1.528 122.073 120.500 0.075 0.000 2.537 57 R HA 0.106 4.446 4.340 -0.001 0.000 0.280 57 R C 1.096 177.446 176.300 0.084 0.000 1.058 57 R CA 0.348 56.511 56.100 0.104 0.000 1.057 57 R CB 0.254 30.594 30.300 0.068 0.000 0.973 57 R HN 0.609 nan 8.270 nan 0.000 0.438 58 I N -0.724 119.923 120.570 0.129 0.000 4.227 58 I HA 0.350 4.520 4.170 -0.001 0.000 0.334 58 I C 0.829 177.013 176.117 0.113 0.000 1.341 58 I CA -0.088 61.279 61.300 0.111 0.000 1.123 58 I CB 0.268 38.342 38.000 0.124 0.000 1.097 58 I HN 0.729 nan 8.210 nan 0.000 0.399 59 A N 2.052 124.942 122.820 0.117 0.000 5.695 59 A HA -0.327 3.993 4.320 -0.001 0.000 0.297 59 A C 1.505 179.167 177.584 0.129 0.000 1.947 59 A CA 1.635 53.724 52.037 0.086 0.000 0.717 59 A CB -2.094 16.917 19.000 0.018 0.000 1.252 59 A HN 0.459 nan 8.150 nan 0.000 0.378 60 S N 0.466 116.226 115.700 0.099 0.000 2.607 60 S HA 0.067 4.537 4.470 -0.001 0.000 0.224 60 S C 1.646 176.314 174.600 0.114 0.000 0.969 60 S CA 1.122 59.385 58.200 0.105 0.000 0.927 60 S CB -0.755 62.489 63.200 0.073 0.000 0.772 60 S HN 1.048 nan 8.310 nan 0.000 0.533 61 I N -0.421 120.220 120.570 0.119 0.000 2.700 61 I HA -0.101 4.069 4.170 -0.001 0.000 0.261 61 I C 1.734 177.944 176.117 0.155 0.000 1.219 61 I CA 0.900 62.276 61.300 0.127 0.000 1.463 61 I CB -1.208 36.861 38.000 0.115 0.000 1.092 61 I HN 0.011 nan 8.210 nan 0.000 0.452 62 T N 1.871 116.547 114.554 0.204 0.000 2.721 62 T HA -0.214 4.135 4.350 -0.001 0.000 0.268 62 T C 1.729 176.487 174.700 0.097 0.000 1.038 62 T CA 2.081 64.324 62.100 0.239 0.000 1.145 62 T CB -0.300 68.782 68.868 0.357 0.000 0.858 62 T HN 0.532 nan 8.240 nan 0.000 0.459 63 K N 0.235 120.696 120.400 0.100 0.000 2.360 63 K HA 0.084 4.404 4.320 -0.001 0.000 0.201 63 K C 1.000 177.645 176.600 0.075 0.000 1.046 63 K CA 0.296 56.625 56.287 0.070 0.000 0.945 63 K CB -0.289 32.249 32.500 0.063 0.000 0.750 63 K HN 0.410 nan 8.250 nan 0.000 0.464 67 A N 1.503 124.390 122.820 0.111 0.000 1.877 67 A HA 0.036 4.355 4.320 -0.001 0.000 0.216 67 A C 2.300 179.960 177.584 0.125 0.000 1.186 67 A CA 2.065 54.174 52.037 0.119 0.000 0.620 67 A CB -1.051 18.053 19.000 0.174 0.000 0.822 67 A HN 0.337 nan 8.150 nan 0.000 0.443 68 V N 0.258 120.223 119.914 0.086 0.000 2.287 68 V HA -0.297 3.822 4.120 -0.001 0.000 0.248 68 V C 2.592 178.729 176.094 0.071 0.000 1.053 68 V CA 2.159 64.493 62.300 0.056 0.000 1.027 68 V CB -0.772 31.063 31.823 0.019 0.000 0.646 68 V HN 0.583 nan 8.190 nan 0.000 0.447 69 L N -0.224 121.032 121.223 0.055 0.000 2.093 69 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 69 L C 2.727 179.687 176.870 0.151 0.000 1.085 69 L CA 1.440 56.315 54.840 0.059 0.000 0.755 69 L CB -0.843 41.175 42.059 -0.069 0.000 0.904 69 L HN 0.374 nan 8.230 nan 0.000 0.435 70 A N 0.548 123.482 122.820 0.189 0.000 1.877 70 A HA -0.189 4.130 4.320 -0.001 0.000 0.216 70 A C 2.204 179.853 177.584 0.108 0.000 1.186 70 A CA 1.581 53.710 52.037 0.153 0.000 0.620 70 A CB -0.645 18.422 19.000 0.111 0.000 0.822 70 A HN 0.338 nan 8.150 nan 0.000 0.443 71 I N -0.405 120.219 120.570 0.090 0.000 2.226 71 I HA -0.241 3.929 4.170 -0.001 0.000 0.245 71 I C 2.260 178.418 176.117 0.067 0.000 1.100 71 I CA 1.548 62.891 61.300 0.071 0.000 1.374 71 I CB -0.365 37.678 38.000 0.071 0.000 1.057 71 I HN 0.402 nan 8.210 nan 0.000 0.413 72 E N 0.300 120.543 120.200 0.071 0.000 2.427 72 E HA -0.114 4.235 4.350 -0.001 0.000 0.196 72 E C 2.113 178.752 176.600 0.066 0.000 1.028 72 E CA 1.032 57.470 56.400 0.063 0.000 0.864 72 E CB 0.007 29.750 29.700 0.072 0.000 0.813 72 E HN 0.526 nan 8.360 nan 0.000 0.514 73 S N -0.411 115.338 115.700 0.081 0.000 2.481 73 S HA 0.015 4.484 4.470 -0.001 0.000 0.231 73 S C 1.807 176.453 174.600 0.077 0.000 0.996 73 S CA 0.589 58.841 58.200 0.086 0.000 0.942 73 S CB -0.001 63.271 63.200 0.120 0.000 0.768 73 S HN 0.341 nan 8.310 nan 0.000 0.520 74 G N 0.908 109.752 108.800 0.073 0.000 2.162 74 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.260 74 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.260 74 G C 0.039 174.987 174.900 0.080 0.000 0.976 74 G CA 0.698 45.838 45.100 0.067 0.000 0.655 74 G HN 0.645 nan 8.290 nan 0.000 0.533 78 Q N 1.108 120.934 119.800 0.044 0.000 2.394 78 Q HA 0.270 4.610 4.340 -0.001 0.000 0.248 78 Q C -0.207 175.764 176.000 -0.049 0.000 0.992 78 Q CA 0.573 56.400 55.803 0.040 0.000 0.888 78 Q CB 1.076 29.904 28.738 0.150 0.000 1.257 78 Q HN -0.109 nan 8.270 nan 0.000 0.462 79 T N 1.701 116.240 114.554 -0.025 0.000 2.780 79 T HA 0.276 4.626 4.350 -0.001 0.000 0.294 79 T C -0.273 174.355 174.700 -0.121 0.000 0.949 79 T CA -0.483 61.586 62.100 -0.051 0.000 1.074 79 T CB 0.558 69.428 68.868 0.004 0.000 0.910 79 T HN 0.216 nan 8.240 nan 0.000 0.501 80 V N 4.150 123.946 119.914 -0.196 0.000 2.481 80 V HA 0.360 4.479 4.120 -0.001 0.000 0.286 80 V C 0.579 176.654 176.094 -0.032 0.000 1.042 80 V CA -0.732 61.438 62.300 -0.216 0.000 0.928 80 V CB 1.711 33.364 31.823 -0.283 0.000 0.986 80 V HN 0.919 nan 8.190 nan 0.000 0.462 81 T N 4.212 118.791 114.554 0.040 0.000 2.749 81 T HA 0.408 4.758 4.350 -0.001 0.000 0.287 81 T C -0.112 174.612 174.700 0.039 0.000 0.970 81 T CA -0.301 61.824 62.100 0.041 0.000 0.980 81 T CB 1.229 70.129 68.868 0.053 0.000 0.924 81 T HN 0.366 nan 8.240 nan 0.000 0.456 82 V N 4.582 124.514 119.914 0.029 0.000 2.488 82 V HA 0.292 4.411 4.120 -0.001 0.000 0.277 82 V C 0.933 177.043 176.094 0.027 0.000 1.046 82 V CA -0.529 61.786 62.300 0.026 0.000 0.986 82 V CB 0.806 32.644 31.823 0.026 0.000 0.989 82 V HN 1.075 nan 8.190 nan 0.000 0.475 83 S N 4.463 120.178 115.700 0.024 0.000 2.669 83 S HA 0.580 5.049 4.470 -0.001 0.000 0.270 83 S C 1.278 175.891 174.600 0.022 0.000 1.225 83 S CA -0.048 58.166 58.200 0.024 0.000 0.991 83 S CB 1.686 64.900 63.200 0.023 0.000 0.987 83 S HN 0.959 nan 8.310 nan 0.000 0.552 84 A N 1.481 124.315 122.820 0.022 0.000 1.933 84 A HA -0.112 4.208 4.320 -0.001 0.000 0.218 84 A C 2.059 179.656 177.584 0.021 0.000 1.175 84 A CA 1.952 54.002 52.037 0.022 0.000 0.628 84 A CB -1.521 17.491 19.000 0.020 0.000 0.814 84 A HN 0.923 nan 8.150 nan 0.000 0.444 85 N N 0.497 119.210 118.700 0.022 0.000 2.104 85 N HA -0.118 4.621 4.740 -0.001 0.000 0.190 85 N C 1.728 177.252 175.510 0.023 0.000 1.024 85 N CA 2.082 55.147 53.050 0.024 0.000 0.853 85 N CB -0.415 38.089 38.487 0.028 0.000 1.008 85 N HN 0.353 nan 8.380 nan 0.000 0.424 86 A N -0.065 122.766 122.820 0.018 0.000 1.902 86 A HA -0.078 4.241 4.320 -0.001 0.000 0.217 86 A C 2.418 180.005 177.584 0.004 0.000 1.181 86 A CA 1.741 53.785 52.037 0.011 0.000 0.623 86 A CB -0.902 18.101 19.000 0.004 0.000 0.818 86 A HN 0.186 nan 8.150 nan 0.000 0.443 87 V N -0.221 119.700 119.914 0.012 0.000 2.515 87 V HA -0.193 3.926 4.120 -0.001 0.000 0.250 87 V C 2.517 178.617 176.094 0.010 0.000 1.058 87 V CA 2.034 64.342 62.300 0.014 0.000 1.064 87 V CB -0.805 31.035 31.823 0.027 0.000 0.675 87 V HN 0.604 nan 8.190 nan 0.000 0.461 88 R N 0.116 120.622 120.500 0.011 0.000 2.285 88 R HA -0.062 4.277 4.340 -0.001 0.000 0.213 88 R C 0.651 176.946 176.300 -0.008 0.000 1.068 88 R CA 0.547 56.651 56.100 0.007 0.000 1.004 88 R CB -0.205 30.102 30.300 0.012 0.000 0.873 88 R HN 0.512 nan 8.270 nan 0.000 0.467 89 T N 1.551 116.092 114.554 -0.021 0.000 2.940 89 T HA 0.018 4.367 4.350 -0.001 0.000 0.309 89 T C 0.075 174.726 174.700 -0.082 0.000 1.056 89 T CA 0.023 62.088 62.100 -0.058 0.000 1.137 89 T CB 1.131 69.955 68.868 -0.074 0.000 0.976 89 T HN 0.188 nan 8.240 nan 0.000 0.547 90 E N 0.899 121.037 120.200 -0.105 0.000 2.369 90 E HA 0.465 4.814 4.350 -0.001 0.000 0.255 90 E C 1.056 177.588 176.600 -0.114 0.000 1.172 90 E CA -0.123 56.225 56.400 -0.087 0.000 0.932 90 E CB 0.453 30.109 29.700 -0.074 0.000 1.040 90 E HN 0.911 nan 8.360 nan 0.000 0.454 91 G N 0.726 109.485 108.800 -0.069 0.000 2.584 91 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.229 91 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.229 91 G C -0.321 174.541 174.900 -0.065 0.000 1.320 91 G CA -0.314 44.750 45.100 -0.060 0.000 0.891 91 G HN 0.494 nan 8.290 nan 0.000 0.573 92 S N 0.156 115.817 115.700 -0.064 0.000 2.561 92 S HA 0.474 4.943 4.470 -0.001 0.000 0.294 92 S C 0.713 175.202 174.600 -0.184 0.000 1.294 92 S CA 1.010 59.155 58.200 -0.091 0.000 1.055 92 S CB 0.786 63.943 63.200 -0.072 0.000 0.819 92 S HN 2.062 nan 8.310 nan 0.000 0.503 93 A N 1.689 124.319 122.820 -0.318 0.000 2.566 93 A HA 0.698 5.018 4.320 -0.001 0.000 0.292 93 A C 0.311 177.433 177.584 -0.771 0.000 1.112 93 A CA -0.936 50.791 52.037 -0.516 0.000 0.707 93 A CB 0.824 19.476 19.000 -0.581 0.000 1.302 93 A HN 0.919 nan 8.150 nan 0.000 0.409 94 I N -3.084 117.131 120.570 -0.591 0.000 3.976 94 I HA 0.374 4.543 4.170 -0.001 0.000 0.337 94 I C -0.385 175.640 176.117 -0.153 0.000 1.359 94 I CA -0.203 60.869 61.300 -0.380 0.000 1.098 94 I CB -0.240 37.626 38.000 -0.224 0.000 1.027 94 I HN 0.574 nan 8.210 nan 0.000 0.394 95 Y N 0.187 120.529 120.300 0.071 0.000 3.661 95 Y HA -0.168 4.381 4.550 -0.001 0.000 0.224 95 Y C 0.254 176.200 175.900 0.077 0.000 1.342 95 Y CA -0.239 57.904 58.100 0.072 0.000 1.723 95 Y CB -2.549 35.960 38.460 0.082 0.000 1.546 95 Y HN 0.259 nan 8.280 nan 0.000 0.631 96 L N 0.732 122.017 121.223 0.103 0.000 2.483 96 L HA 0.346 4.685 4.340 -0.001 0.000 0.275 96 L C 1.050 177.972 176.870 0.086 0.000 1.220 96 L CA 0.670 55.564 54.840 0.091 0.000 0.833 96 L CB 0.643 42.730 42.059 0.046 0.000 1.102 96 L HN 0.455 nan 8.230 nan 0.000 0.490 97 T N -1.850 112.748 114.554 0.074 0.000 2.932 97 T HA 0.300 4.650 4.350 -0.001 0.000 0.289 97 T C -0.430 174.297 174.700 0.045 0.000 1.039 97 T CA -0.988 61.148 62.100 0.060 0.000 1.024 97 T CB 1.821 70.725 68.868 0.058 0.000 1.090 97 T HN 0.611 nan 8.240 nan 0.000 0.496 98 E N 0.233 120.456 120.200 0.038 0.000 2.417 98 E HA 0.362 4.712 4.350 -0.001 0.000 0.261 98 E C 1.356 177.974 176.600 0.030 0.000 1.000 98 E CA 0.881 57.300 56.400 0.031 0.000 0.919 98 E CB -0.493 29.224 29.700 0.028 0.000 0.955 98 E HN 1.156 nan 8.360 nan 0.000 0.455 99 G N 3.454 112.272 108.800 0.029 0.000 2.179 99 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.260 99 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.260 99 G C 0.263 175.180 174.900 0.029 0.000 0.977 99 G CA 0.427 45.544 45.100 0.028 0.000 0.641 99 G HN 0.650 nan 8.290 nan 0.000 0.533 100 Q N 0.690 120.509 119.800 0.032 0.000 2.330 100 Q HA 0.330 4.670 4.340 -0.001 0.000 0.279 100 Q C -0.129 175.889 176.000 0.029 0.000 1.024 100 Q CA 0.184 56.008 55.803 0.034 0.000 0.900 100 Q CB 0.322 29.087 28.738 0.045 0.000 1.221 100 Q HN 0.142 nan 8.270 nan 0.000 0.396 101 K N 3.552 123.968 120.400 0.026 0.000 2.281 101 K HA 0.385 4.704 4.320 -0.001 0.000 0.272 101 K C -1.232 175.380 176.600 0.020 0.000 1.048 101 K CA -0.413 55.885 56.287 0.019 0.000 0.898 101 K CB 1.380 33.890 32.500 0.017 0.000 1.128 101 K HN 0.363 nan 8.250 nan 0.000 0.460 102 V N 2.448 122.370 119.914 0.012 0.000 2.760 102 V HA 0.269 4.388 4.120 -0.001 0.000 0.309 102 V C 0.078 176.173 176.094 0.002 0.000 1.077 102 V CA -1.186 61.132 62.300 0.028 0.000 0.910 102 V CB 2.351 34.210 31.823 0.060 0.000 1.008 102 V HN 0.611 nan 8.190 nan 0.000 0.424 103 K N 2.156 122.571 120.400 0.025 0.000 2.448 103 K HA 0.122 4.442 4.320 -0.001 0.000 0.278 103 K C 1.001 177.613 176.600 0.020 0.000 1.009 103 K CA -0.321 55.976 56.287 0.017 0.000 0.995 103 K CB 0.799 33.331 32.500 0.053 0.000 0.917 103 K HN 0.621 nan 8.250 nan 0.000 0.481 104 L N 5.659 126.857 121.223 -0.041 0.000 2.043 104 L HA -0.225 4.114 4.340 -0.001 0.000 0.212 104 L C 2.290 179.193 176.870 0.055 0.000 1.075 104 L CA 1.995 56.810 54.840 -0.040 0.000 0.752 104 L CB -0.530 41.489 42.059 -0.066 0.000 0.891 104 L HN 0.823 nan 8.230 nan 0.000 0.432 105 K N -0.754 119.707 120.400 0.101 0.000 2.044 105 K HA -0.254 4.065 4.320 -0.001 0.000 0.210 105 K C 1.784 178.554 176.600 0.284 0.000 1.049 105 K CA 2.047 58.441 56.287 0.178 0.000 0.927 105 K CB -0.309 32.319 32.500 0.213 0.000 0.713 105 K HN 0.405 nan 8.250 nan 0.000 0.443 106 D N 0.953 121.533 120.400 0.300 0.000 2.104 106 D HA -0.175 4.464 4.640 -0.001 0.000 0.194 106 D C 2.053 178.597 176.300 0.408 0.000 0.994 106 D CA 1.174 55.444 54.000 0.449 0.000 0.830 106 D CB -0.230 40.791 40.800 0.367 0.000 0.959 106 D HN 0.273 nan 8.370 nan 0.000 0.452 107 L N 0.366 121.715 121.223 0.210 0.000 2.079 107 L HA -0.158 4.182 4.340 -0.001 0.000 0.210 107 L C 2.552 179.427 176.870 0.007 0.000 1.081 107 L CA 0.620 55.510 54.840 0.082 0.000 0.752 107 L CB -0.405 41.664 42.059 0.017 0.000 0.896 107 L HN -0.040 nan 8.230 nan 0.000 0.433 108 V N -1.340 118.589 119.914 0.024 0.000 2.358 108 V HA -0.295 3.824 4.120 -0.001 0.000 0.246 108 V C 2.202 178.212 176.094 -0.140 0.000 1.047 108 V CA 1.665 63.928 62.300 -0.062 0.000 1.035 108 V CB -0.690 31.090 31.823 -0.073 0.000 0.658 108 V HN 0.286 nan 8.190 nan 0.000 0.452 109 Y N 1.409 121.615 120.300 -0.156 0.000 2.181 109 Y HA -0.121 4.429 4.550 -0.001 0.000 0.288 109 Y C 2.568 178.313 175.900 -0.258 0.000 1.146 109 Y CA 1.741 59.700 58.100 -0.236 0.000 1.164 109 Y CB -0.975 37.165 38.460 -0.534 0.000 0.982 109 Y HN 0.274 nan 8.280 nan 0.000 0.515 110 G N 0.040 108.664 108.800 -0.293 0.000 2.418 110 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.217 110 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.217 110 G C 0.903 175.490 174.900 -0.521 0.000 1.158 110 G CA 0.407 44.903 45.100 -1.007 0.000 0.771 110 G HN 0.200 nan 8.290 nan 0.000 0.545 114 R N -0.413 119.973 120.500 -0.191 0.000 2.404 114 R HA 0.398 4.738 4.340 -0.001 0.000 0.237 114 R C 0.862 177.068 176.300 -0.157 0.000 0.907 114 R CA 0.593 56.572 56.100 -0.201 0.000 1.063 114 R CB 0.462 30.514 30.300 -0.414 0.000 1.134 114 R HN 0.191 nan 8.270 nan 0.000 0.529 115 S N 0.490 116.109 115.700 -0.135 0.000 3.641 115 S HA -0.143 4.327 4.470 -0.001 0.000 0.346 115 S C 0.445 174.969 174.600 -0.127 0.000 1.074 115 S CA 0.527 58.674 58.200 -0.088 0.000 1.026 115 S CB -1.317 61.865 63.200 -0.030 0.000 0.908 115 S HN 0.645 nan 8.310 nan 0.000 0.479 116 G N 1.439 110.117 108.800 -0.203 0.000 2.335 116 G HA2 0.254 4.214 3.960 -0.001 0.000 0.268 116 G HA3 0.254 4.214 3.960 -0.001 0.000 0.268 116 G C 0.787 175.602 174.900 -0.141 0.000 1.228 116 G CA -0.197 44.769 45.100 -0.222 0.000 0.968 116 G HN 0.520 nan 8.290 nan 0.000 0.459 117 N N 2.147 120.768 118.700 -0.133 0.000 2.300 117 N HA -0.105 4.634 4.740 -0.001 0.000 0.179 117 N C 1.929 177.408 175.510 -0.052 0.000 1.016 117 N CA 1.291 54.285 53.050 -0.093 0.000 0.876 117 N CB 0.017 38.369 38.487 -0.225 0.000 0.979 117 N HN 0.729 nan 8.380 nan 0.000 0.432 118 D N 1.194 121.538 120.400 -0.093 0.000 2.123 118 D HA -0.121 4.518 4.640 -0.001 0.000 0.196 118 D C 1.702 177.968 176.300 -0.057 0.000 0.992 118 D CA 1.395 55.356 54.000 -0.065 0.000 0.833 118 D CB -0.689 40.065 40.800 -0.078 0.000 0.954 118 D HN 0.161 nan 8.370 nan 0.000 0.455 119 A N 1.258 124.025 122.820 -0.089 0.000 1.902 119 A HA 0.086 4.405 4.320 -0.001 0.000 0.217 119 A C 2.500 180.035 177.584 -0.082 0.000 1.181 119 A CA 2.669 54.654 52.037 -0.087 0.000 0.623 119 A CB -1.062 17.857 19.000 -0.136 0.000 0.818 119 A HN 0.391 nan 8.150 nan 0.000 0.443 120 A N -0.586 122.197 122.820 -0.061 0.000 1.908 120 A HA -0.045 4.274 4.320 -0.001 0.000 0.218 120 A C 2.235 179.750 177.584 -0.116 0.000 1.181 120 A CA 1.966 53.965 52.037 -0.063 0.000 0.627 120 A CB -0.947 18.079 19.000 0.043 0.000 0.818 120 A HN 0.428 nan 8.150 nan 0.000 0.445 121 V N -0.344 119.549 119.914 -0.034 0.000 2.453 121 V HA -0.178 3.941 4.120 -0.001 0.000 0.247 121 V C 3.021 179.057 176.094 -0.096 0.000 1.048 121 V CA 1.745 64.013 62.300 -0.053 0.000 1.049 121 V CB -1.166 30.675 31.823 0.030 0.000 0.672 121 V HN 0.616 nan 8.190 nan 0.000 0.457 122 A N 0.049 122.827 122.820 -0.070 0.000 1.902 122 A HA -0.165 4.155 4.320 -0.001 0.000 0.217 122 A C 2.177 179.713 177.584 -0.081 0.000 1.181 122 A CA 1.827 53.832 52.037 -0.053 0.000 0.623 122 A CB -0.520 18.462 19.000 -0.030 0.000 0.818 122 A HN 0.501 nan 8.150 nan 0.000 0.443 123 I N -0.260 120.222 120.570 -0.147 0.000 2.179 123 I HA -0.282 3.887 4.170 -0.001 0.000 0.242 123 I C 2.983 178.853 176.117 -0.412 0.000 1.088 123 I CA 1.080 62.262 61.300 -0.197 0.000 1.357 123 I CB -0.334 37.539 38.000 -0.210 0.000 1.051 123 I HN 0.355 nan 8.210 nan 0.000 0.409 124 A N 0.446 122.855 122.820 -0.685 0.000 1.877 124 A HA -0.233 4.087 4.320 -0.001 0.000 0.216 124 A C 2.219 179.576 177.584 -0.379 0.000 1.186 124 A CA 1.793 53.159 52.037 -1.120 0.000 0.620 124 A CB -0.609 17.912 19.000 -0.799 0.000 0.822 124 A HN 0.459 nan 8.150 nan 0.000 0.443 125 E N -1.754 118.340 120.200 -0.176 0.000 2.106 125 E HA -0.195 4.155 4.350 -0.001 0.000 0.192 125 E C 1.941 178.539 176.600 -0.004 0.000 0.984 125 E CA 1.265 57.638 56.400 -0.045 0.000 0.806 125 E CB -0.227 29.465 29.700 -0.014 0.000 0.750 125 E HN 0.873 nan 8.360 nan 0.000 0.458 126 H N 0.179 119.203 119.070 -0.076 0.000 2.333 126 H HA -0.040 4.516 4.556 -0.001 0.000 0.302 126 H C 1.948 177.281 175.328 0.009 0.000 1.075 126 H CA 1.454 57.485 56.048 -0.028 0.000 1.348 126 H CB 0.084 29.829 29.762 -0.027 0.000 1.393 126 H HN -0.082 nan 8.280 nan 0.000 0.509 127 V N -0.640 119.316 119.914 0.069 0.000 2.488 127 V HA -0.026 4.094 4.120 -0.001 0.000 0.246 127 V C 2.352 178.551 176.094 0.174 0.000 1.046 127 V CA 1.671 64.053 62.300 0.137 0.000 1.053 127 V CB -0.384 31.603 31.823 0.273 0.000 0.679 127 V HN 0.682 nan 8.190 nan 0.000 0.458 128 G N -1.851 107.089 108.800 0.235 0.000 3.020 128 G HA2 0.399 4.358 3.960 -0.001 0.000 0.217 128 G HA3 0.399 4.358 3.960 -0.001 0.000 0.217 128 G C 1.294 176.257 174.900 0.106 0.000 1.144 128 G CA 0.746 45.997 45.100 0.251 0.000 0.760 128 G HN 0.758 nan 8.290 nan 0.000 0.548 129 G N -0.238 108.582 108.800 0.033 0.000 2.417 129 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.233 129 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.233 129 G C 0.557 175.466 174.900 0.014 0.000 1.103 129 G CA 0.993 46.093 45.100 0.000 0.000 0.647 129 G HN 1.885 nan 8.290 nan 0.000 0.512 130 S N -1.410 114.315 115.700 0.041 0.000 2.588 130 S HA 0.698 5.167 4.470 -0.001 0.000 0.269 130 S C 0.835 175.476 174.600 0.068 0.000 1.157 130 S CA -0.054 58.169 58.200 0.038 0.000 0.824 130 S CB 1.271 64.489 63.200 0.031 0.000 1.126 130 S HN 0.538 nan 8.310 nan 0.000 0.464 131 L N 0.757 122.012 121.223 0.053 0.000 2.012 131 L HA -0.122 4.218 4.340 -0.001 0.000 0.210 131 L C 1.964 178.897 176.870 0.105 0.000 1.073 131 L CA 1.793 56.677 54.840 0.073 0.000 0.748 131 L CB -0.633 41.455 42.059 0.048 0.000 0.891 131 L HN 0.716 nan 8.230 nan 0.000 0.431 132 D N -0.075 120.370 120.400 0.075 0.000 2.123 132 D HA -0.147 4.492 4.640 -0.001 0.000 0.196 132 D C 2.089 178.446 176.300 0.094 0.000 0.992 132 D CA 1.487 55.528 54.000 0.069 0.000 0.833 132 D CB -0.395 40.429 40.800 0.040 0.000 0.954 132 D HN 0.363 nan 8.370 nan 0.000 0.455 133 G N -0.132 108.722 108.800 0.090 0.000 2.421 133 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.216 133 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.216 133 G C 1.529 176.541 174.900 0.187 0.000 1.171 133 G CA 0.303 45.465 45.100 0.104 0.000 0.775 133 G HN 0.237 nan 8.290 nan 0.000 0.543 134 F N 1.144 121.113 119.950 0.031 0.000 2.134 134 F HA -0.060 4.466 4.527 -0.001 0.000 0.299 134 F C 2.741 178.540 175.800 -0.002 0.000 1.097 134 F CA 1.156 59.162 58.000 0.010 0.000 1.264 134 F CB -0.166 38.821 39.000 -0.021 0.000 1.001 134 F HN 0.002 nan 8.300 nan 0.000 0.479 135 V N -0.356 119.626 119.914 0.114 0.000 2.407 135 V HA -0.266 3.853 4.120 -0.001 0.000 0.248 135 V C 1.281 177.369 176.094 -0.011 0.000 1.055 135 V CA 1.348 63.656 62.300 0.013 0.000 1.049 135 V CB -1.193 30.660 31.823 0.050 0.000 0.662 135 V HN 0.386 nan 8.190 nan 0.000 0.455 140 Q N 1.472 121.066 119.800 -0.343 0.000 2.045 140 Q HA -0.168 4.171 4.340 -0.001 0.000 0.206 140 Q C 1.661 177.520 176.000 -0.235 0.000 0.991 140 Q CA 2.027 57.621 55.803 -0.349 0.000 0.851 140 Q CB -0.041 28.438 28.738 -0.432 0.000 0.911 140 Q HN 0.083 nan 8.270 nan 0.000 0.418 141 K N 0.617 120.877 120.400 -0.234 0.000 2.057 141 K HA -0.126 4.193 4.320 -0.001 0.000 0.207 141 K C 1.795 178.279 176.600 -0.194 0.000 1.049 141 K CA 1.469 57.621 56.287 -0.226 0.000 0.931 141 K CB -0.533 31.818 32.500 -0.249 0.000 0.714 141 K HN 0.223 nan 8.250 nan 0.000 0.440 142 A N 0.829 123.585 122.820 -0.108 0.000 1.908 142 A HA -0.220 4.100 4.320 -0.001 0.000 0.218 142 A C 2.007 179.528 177.584 -0.104 0.000 1.181 142 A CA 1.994 53.994 52.037 -0.062 0.000 0.627 142 A CB -0.611 18.390 19.000 0.002 0.000 0.818 142 A HN 0.532 nan 8.150 nan 0.000 0.445 143 E N -0.826 119.303 120.200 -0.117 0.000 2.058 143 E HA -0.276 4.073 4.350 -0.001 0.000 0.194 143 E C 2.297 178.834 176.600 -0.104 0.000 0.997 143 E CA 1.380 57.717 56.400 -0.105 0.000 0.801 143 E CB -0.221 29.411 29.700 -0.114 0.000 0.746 143 E HN 0.821 nan 8.360 nan 0.000 0.450 144 Q N 0.799 120.520 119.800 -0.132 0.000 2.135 144 Q HA -0.182 4.158 4.340 -0.001 0.000 0.204 144 Q C 2.005 177.924 176.000 -0.134 0.000 0.981 144 Q CA 1.177 56.902 55.803 -0.130 0.000 0.856 144 Q CB -0.007 28.634 28.738 -0.162 0.000 0.902 144 Q HN 0.315 nan 8.270 nan 0.000 0.425 145 L N 0.074 121.192 121.223 -0.174 0.000 2.554 145 L HA 0.195 4.535 4.340 -0.001 0.000 0.226 145 L C 1.099 177.923 176.870 -0.077 0.000 1.137 145 L CA 0.249 54.989 54.840 -0.166 0.000 0.863 145 L CB -0.374 41.538 42.059 -0.244 0.000 0.985 145 L HN 0.463 nan 8.230 nan 0.000 0.451 149 N N 1.306 120.024 118.700 0.030 0.000 2.380 149 N HA 0.153 4.892 4.740 -0.001 0.000 0.255 149 N C -1.243 174.352 175.510 0.141 0.000 1.158 149 N CA 0.254 53.352 53.050 0.079 0.000 0.878 149 N CB 1.670 40.192 38.487 0.058 0.000 1.138 149 N HN 0.081 nan 8.380 nan 0.000 0.509 150 T N 0.454 114.992 114.554 -0.028 0.000 2.861 150 T HA 0.515 4.864 4.350 -0.001 0.000 0.287 150 T C -0.462 173.874 174.700 -0.607 0.000 1.003 150 T CA -0.520 61.380 62.100 -0.334 0.000 0.977 150 T CB 2.365 70.984 68.868 -0.415 0.000 0.996 150 T HN 0.040 nan 8.240 nan 0.000 0.448 151 R N 1.858 121.678 120.500 -1.133 0.000 2.522 151 R HA 0.600 4.939 4.340 -0.001 0.000 0.283 151 R C -2.061 173.598 176.300 -1.068 0.000 1.074 151 R CA -0.602 54.901 56.100 -0.994 0.000 0.925 151 R CB 0.568 30.317 30.300 -0.918 0.000 1.205 151 R HN 0.456 nan 8.270 nan 0.000 0.436 152 F N 2.583 122.266 119.950 -0.446 0.000 2.422 152 F HA 0.407 4.934 4.527 -0.001 0.000 0.333 152 F C 1.105 176.831 175.800 -0.124 0.000 1.095 152 F CA -0.330 57.453 58.000 -0.363 0.000 1.038 152 F CB 2.122 40.983 39.000 -0.232 0.000 1.156 152 F HN 0.432 nan 8.300 nan 0.000 0.483 153 Q N 1.188 121.203 119.800 0.358 0.000 2.157 153 Q HA 0.182 4.521 4.340 -0.001 0.000 0.235 153 Q C -0.708 175.190 176.000 -0.171 0.000 0.803 153 Q CA 0.012 55.792 55.803 -0.038 0.000 0.967 153 Q CB 0.659 29.244 28.738 -0.255 0.000 1.150 153 Q HN 0.852 nan 8.270 nan 0.000 0.482 154 N N -1.203 117.501 118.700 0.007 0.000 3.116 154 N HA 0.255 4.994 4.740 -0.001 0.000 0.244 154 N C -2.829 172.586 175.510 -0.158 0.000 1.485 154 N CA -1.140 51.785 53.050 -0.209 0.000 0.884 154 N CB 0.867 39.119 38.487 -0.391 0.000 1.415 154 N HN -0.349 nan 8.380 nan 0.000 0.524 155 P HA 0.220 nan 4.420 nan 0.000 0.268 155 P C -0.556 176.672 177.300 -0.119 0.000 1.329 155 P CA 0.653 63.674 63.100 -0.132 0.000 0.899 155 P CB -0.022 31.615 31.700 -0.105 0.000 1.378 156 H N -3.686 115.397 119.070 0.022 0.000 3.400 156 H HA 0.435 4.991 4.556 -0.001 0.000 0.251 156 H C 1.341 176.672 175.328 0.005 0.000 1.040 156 H CA 0.407 56.455 56.048 -0.000 0.000 1.175 156 H CB -0.469 29.274 29.762 -0.031 0.000 1.487 156 H HN 0.044 nan 8.280 nan 0.000 0.505 157 G N 0.920 109.828 108.800 0.179 0.000 2.141 157 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.231 157 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.231 157 G C -0.019 174.915 174.900 0.055 0.000 0.984 157 G CA 0.091 45.234 45.100 0.072 0.000 0.660 157 G HN 0.356 nan 8.290 nan 0.000 0.525 158 L N 0.792 122.118 121.223 0.172 0.000 2.483 158 L HA 0.237 4.577 4.340 -0.001 0.000 0.275 158 L C 0.312 177.190 176.870 0.014 0.000 1.220 158 L CA -0.191 54.660 54.840 0.017 0.000 0.833 158 L CB 0.357 42.346 42.059 -0.116 0.000 1.102 158 L HN 0.025 nan 8.230 nan 0.000 0.490 159 D N 1.800 122.200 120.400 0.000 0.000 2.713 159 D HA 0.027 4.667 4.640 -0.001 0.000 0.229 159 D C 0.224 176.538 176.300 0.024 0.000 1.136 159 D CA 0.068 54.080 54.000 0.018 0.000 1.010 159 D CB 0.237 41.040 40.800 0.005 0.000 1.084 159 D HN 0.493 nan 8.370 nan 0.000 0.495 160 D N -1.253 119.183 120.400 0.060 0.000 2.398 160 D HA 0.017 4.657 4.640 -0.001 0.000 0.210 160 D C 0.105 176.320 176.300 -0.142 0.000 1.094 160 D CA -0.020 53.978 54.000 -0.003 0.000 0.839 160 D CB 0.208 41.032 40.800 0.040 0.000 0.963 160 D HN 0.202 nan 8.370 nan 0.000 0.506 161 H N -0.997 118.092 119.070 0.030 0.000 2.985 161 H HA 0.368 4.923 4.556 -0.001 0.000 0.360 161 H C 0.515 175.885 175.328 0.070 0.000 1.221 161 H CA -0.722 55.356 56.048 0.050 0.000 1.121 161 H CB 1.840 31.640 29.762 0.063 0.000 1.854 161 H HN -0.327 nan 8.280 nan 0.000 0.551 162 E N 0.510 120.834 120.200 0.207 0.000 2.072 162 E HA -0.014 4.335 4.350 -0.001 0.000 0.190 162 E C -0.025 176.692 176.600 0.194 0.000 0.982 162 E CA 0.891 57.382 56.400 0.153 0.000 0.803 162 E CB 0.177 29.946 29.700 0.114 0.000 0.755 162 E HN 0.392 nan 8.360 nan 0.000 0.453 163 N N 0.686 119.512 118.700 0.210 0.000 2.806 163 N HA 0.029 4.769 4.740 -0.001 0.000 0.315 163 N C -1.108 174.430 175.510 0.047 0.000 1.738 163 N CA -0.015 53.179 53.050 0.239 0.000 0.993 163 N CB 0.215 38.825 38.487 0.205 0.000 1.324 163 N HN 0.111 nan 8.380 nan 0.000 0.493 164 H N 1.106 120.183 119.070 0.012 0.000 2.595 164 H HA 0.362 4.917 4.556 -0.001 0.000 0.313 164 H C -1.096 174.202 175.328 -0.051 0.000 1.023 164 H CA -0.521 55.448 56.048 -0.132 0.000 1.218 164 H CB 0.268 30.037 29.762 0.011 0.000 1.403 164 H HN 0.229 nan 8.280 nan 0.000 0.477 165 Y N 1.292 121.421 120.300 -0.285 0.000 2.677 165 Y HA 0.642 5.192 4.550 -0.001 0.000 0.334 165 Y C -1.166 174.539 175.900 -0.325 0.000 1.196 165 Y CA -1.059 56.923 58.100 -0.197 0.000 1.059 165 Y CB 0.762 39.158 38.460 -0.107 0.000 1.315 165 Y HN 0.542 nan 8.280 nan 0.000 0.455 166 S N -0.236 115.499 115.700 0.058 0.000 2.843 166 S HA 0.856 5.326 4.470 -0.001 0.000 0.301 166 S C -1.224 173.415 174.600 0.065 0.000 1.206 166 S CA -0.037 58.162 58.200 -0.002 0.000 0.875 166 S CB 1.273 64.402 63.200 -0.117 0.000 1.248 166 S HN 1.503 nan 8.310 nan 0.000 0.555 167 T N -1.355 113.229 114.554 0.049 0.000 2.883 167 T HA 0.767 5.116 4.350 -0.001 0.000 0.296 167 T C 1.056 175.782 174.700 0.043 0.000 1.117 167 T CA -0.043 62.087 62.100 0.049 0.000 1.006 167 T CB 1.023 69.939 68.868 0.079 0.000 1.191 167 T HN 0.950 nan 8.240 nan 0.000 0.508 168 A N 0.385 123.213 122.820 0.014 0.000 1.908 168 A HA -0.015 4.305 4.320 -0.001 0.000 0.218 168 A C 1.953 179.547 177.584 0.018 0.000 1.181 168 A CA 1.777 53.814 52.037 0.000 0.000 0.627 168 A CB -1.501 17.474 19.000 -0.041 0.000 0.818 168 A HN 0.960 nan 8.150 nan 0.000 0.445 169 Y N 1.153 121.375 120.300 -0.131 0.000 2.145 169 Y HA -0.109 4.441 4.550 -0.001 0.000 0.286 169 Y C 0.665 176.551 175.900 -0.023 0.000 1.145 169 Y CA 1.108 59.142 58.100 -0.110 0.000 1.148 169 Y CB -0.260 38.069 38.460 -0.218 0.000 0.981 169 Y HN 0.288 nan 8.280 nan 0.000 0.507 173 I N 0.401 120.868 120.570 -0.172 0.000 2.163 173 I HA -0.240 3.930 4.170 -0.001 0.000 0.243 173 I C 2.407 178.500 176.117 -0.040 0.000 1.085 173 I CA 1.913 63.135 61.300 -0.129 0.000 1.347 173 I CB -0.133 37.781 38.000 -0.142 0.000 1.044 173 I HN 0.496 nan 8.210 nan 0.000 0.408 174 L N 0.369 121.575 121.223 -0.028 0.000 2.046 174 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 174 L C 2.430 179.297 176.870 -0.005 0.000 1.077 174 L CA 2.126 56.963 54.840 -0.005 0.000 0.747 174 L CB -0.948 41.118 42.059 0.012 0.000 0.896 174 L HN 0.143 nan 8.230 nan 0.000 0.432 175 T N -0.525 114.019 114.554 -0.017 0.000 2.821 175 T HA -0.200 4.149 4.350 -0.001 0.000 0.267 175 T C 1.862 176.545 174.700 -0.027 0.000 1.046 175 T CA 1.580 63.661 62.100 -0.031 0.000 1.139 175 T CB -0.177 68.716 68.868 0.043 0.000 0.871 175 T HN 0.356 nan 8.240 nan 0.000 0.454 176 K N 0.004 120.404 120.400 -0.001 0.000 2.063 176 K HA -0.175 4.145 4.320 -0.001 0.000 0.208 176 K C 2.174 178.780 176.600 0.010 0.000 1.048 176 K CA 1.321 57.611 56.287 0.006 0.000 0.928 176 K CB -0.324 32.175 32.500 -0.000 0.000 0.713 176 K HN 0.384 nan 8.250 nan 0.000 0.442 177 Y N 1.135 121.379 120.300 -0.094 0.000 2.145 177 Y HA -0.097 4.453 4.550 -0.001 0.000 0.286 177 Y C 0.982 176.794 175.900 -0.146 0.000 1.145 177 Y CA 1.006 59.047 58.100 -0.099 0.000 1.148 177 Y CB -0.536 37.865 38.460 -0.097 0.000 0.981 177 Y HN 0.179 nan 8.280 nan 0.000 0.507 181 L N 2.822 123.976 121.223 -0.115 0.000 2.278 181 L HA 0.291 4.631 4.340 -0.001 0.000 0.287 181 L C 1.128 178.016 176.870 0.029 0.000 1.072 181 L CA -0.291 54.519 54.840 -0.050 0.000 0.819 181 L CB 0.892 42.928 42.059 -0.039 0.000 1.176 181 L HN 0.051 nan 8.230 nan 0.000 0.435 182 K N 1.154 121.562 120.400 0.013 0.000 2.103 182 K HA -0.178 4.142 4.320 -0.001 0.000 0.207 182 K C 1.035 177.653 176.600 0.030 0.000 1.048 182 K CA 1.444 57.745 56.287 0.024 0.000 0.930 182 K CB 0.118 32.627 32.500 0.017 0.000 0.716 182 K HN 0.619 nan 8.250 nan 0.000 0.444 183 D N -0.411 120.008 120.400 0.032 0.000 2.178 183 D HA -0.161 4.478 4.640 -0.001 0.000 0.202 183 D C 1.612 177.897 176.300 -0.025 0.000 0.974 183 D CA 0.925 54.931 54.000 0.010 0.000 0.841 183 D CB -0.162 40.648 40.800 0.016 0.000 0.953 183 D HN 0.216 nan 8.370 nan 0.000 0.478 184 Y N 1.514 121.771 120.300 -0.072 0.000 2.200 184 Y HA -0.165 4.385 4.550 -0.001 0.000 0.290 184 Y C 2.328 178.191 175.900 -0.061 0.000 1.137 184 Y CA 1.581 59.633 58.100 -0.080 0.000 1.163 184 Y CB -0.060 38.365 38.460 -0.058 0.000 0.988 184 Y HN -0.065 nan 8.280 nan 0.000 0.518 185 Q N 0.191 120.024 119.800 0.054 0.000 2.096 185 Q HA -0.270 4.069 4.340 -0.001 0.000 0.204 185 Q C 2.285 178.237 176.000 -0.079 0.000 0.982 185 Q CA 2.050 57.852 55.803 -0.001 0.000 0.850 185 Q CB -0.206 28.560 28.738 0.047 0.000 0.901 185 Q HN 0.436 nan 8.270 nan 0.000 0.422 186 K N 0.769 121.131 120.400 -0.062 0.000 2.002 186 K HA -0.151 4.168 4.320 -0.001 0.000 0.209 186 K C 1.983 178.531 176.600 -0.087 0.000 1.048 186 K CA 1.174 57.441 56.287 -0.032 0.000 0.930 186 K CB -0.084 32.430 32.500 0.023 0.000 0.714 186 K HN 0.114 nan 8.250 nan 0.000 0.438 187 I N 0.386 120.797 120.570 -0.265 0.000 2.179 187 I HA -0.278 3.891 4.170 -0.001 0.000 0.242 187 I C 2.556 178.463 176.117 -0.349 0.000 1.088 187 I CA 1.209 62.217 61.300 -0.487 0.000 1.357 187 I CB -0.344 37.179 38.000 -0.795 0.000 1.051 187 I HN 0.259 nan 8.210 nan 0.000 0.409 188 S N 0.526 115.950 115.700 -0.459 0.000 2.400 188 S HA -0.131 4.338 4.470 -0.001 0.000 0.232 188 S C 1.876 176.397 174.600 -0.132 0.000 1.025 188 S CA 1.579 59.562 58.200 -0.362 0.000 0.993 188 S CB -0.472 62.403 63.200 -0.542 0.000 0.808 188 S HN 0.581 nan 8.310 nan 0.000 0.478 189 G N 0.079 108.828 108.800 -0.085 0.000 3.088 189 G HA2 0.184 4.144 3.960 -0.001 0.000 0.212 189 G HA3 0.184 4.144 3.960 -0.001 0.000 0.212 189 G C 0.167 175.083 174.900 0.026 0.000 1.173 189 G CA -0.051 45.041 45.100 -0.013 0.000 0.779 189 G HN 0.444 nan 8.290 nan 0.000 0.540 190 T N 0.729 115.313 114.554 0.051 0.000 2.749 190 T HA 0.244 4.594 4.350 -0.001 0.000 0.295 190 T C 1.140 175.913 174.700 0.122 0.000 0.936 190 T CA -0.194 61.984 62.100 0.129 0.000 1.060 190 T CB 1.848 70.881 68.868 0.276 0.000 0.904 190 T HN 0.156 nan 8.240 nan 0.000 0.500 191 K N 2.166 122.628 120.400 0.102 0.000 2.098 191 K HA 0.180 4.500 4.320 -0.001 0.000 0.203 191 K C 0.379 177.051 176.600 0.121 0.000 1.051 191 K CA 0.663 57.002 56.287 0.088 0.000 0.957 191 K CB 0.329 32.859 32.500 0.050 0.000 0.738 191 K HN 0.369 nan 8.250 nan 0.000 0.447 192 I N 0.211 120.859 120.570 0.131 0.000 2.582 192 I HA 0.214 4.383 4.170 -0.001 0.000 0.292 192 I C -1.382 174.845 176.117 0.183 0.000 1.066 192 I CA -1.002 60.380 61.300 0.137 0.000 1.053 192 I CB 1.651 39.687 38.000 0.059 0.000 1.241 192 I HN -0.004 nan 8.210 nan 0.000 0.421 193 Y N 5.312 125.627 120.300 0.026 0.000 2.386 193 Y HA 0.469 5.019 4.550 -0.001 0.000 0.334 193 Y C -0.439 175.336 175.900 -0.209 0.000 1.002 193 Y CA -1.138 56.901 58.100 -0.102 0.000 1.068 193 Y CB 1.544 39.954 38.460 -0.084 0.000 1.203 193 Y HN 0.531 nan 8.280 nan 0.000 0.443 194 K N 4.915 124.868 120.400 -0.745 0.000 2.262 194 K HA 0.716 5.036 4.320 -0.001 0.000 0.282 194 K C -0.701 175.222 176.600 -1.128 0.000 1.066 194 K CA -0.136 55.707 56.287 -0.741 0.000 0.901 194 K CB 0.677 32.889 32.500 -0.480 0.000 1.089 194 K HN 0.705 nan 8.250 nan 0.000 0.476 195 A N 3.629 125.913 122.820 -0.894 0.000 2.462 195 A HA 0.067 4.386 4.320 -0.001 0.000 0.243 195 A C 1.016 178.363 177.584 -0.394 0.000 1.076 195 A CA -0.008 51.667 52.037 -0.603 0.000 0.773 195 A CB 0.175 18.884 19.000 -0.486 0.000 1.010 195 A HN 1.029 nan 8.150 nan 0.000 0.493 196 E N 0.838 120.902 120.200 -0.227 0.000 2.107 196 E HA -0.077 4.273 4.350 -0.001 0.000 0.191 196 E C 0.907 177.453 176.600 -0.089 0.000 0.982 196 E CA 1.430 57.747 56.400 -0.138 0.000 0.809 196 E CB 0.095 29.766 29.700 -0.050 0.000 0.756 196 E HN 0.883 nan 8.360 nan 0.000 0.459 200 S N 0.878 116.395 115.700 -0.304 0.000 2.584 200 S HA 0.520 4.990 4.470 -0.001 0.000 0.273 200 S C 0.283 174.498 174.600 -0.643 0.000 1.311 200 S CA -0.370 57.564 58.200 -0.444 0.000 1.034 200 S CB 2.020 64.858 63.200 -0.603 0.000 0.939 200 S HN -0.047 nan 8.310 nan 0.000 0.513 201 V N 3.253 122.890 119.914 -0.462 0.000 2.417 201 V HA 0.406 4.525 4.120 -0.001 0.000 0.291 201 V C -0.896 175.071 176.094 -0.212 0.000 1.024 201 V CA -0.675 61.401 62.300 -0.372 0.000 0.861 201 V CB 1.145 32.859 31.823 -0.183 0.000 0.985 201 V HN 0.793 nan 8.190 nan 0.000 0.436 202 W N 3.324 124.674 121.300 0.084 0.000 2.573 202 W HA 0.555 5.215 4.660 -0.001 0.000 0.326 202 W C -0.004 176.575 176.519 0.099 0.000 1.049 202 W CA -1.349 56.061 57.345 0.108 0.000 1.220 202 W CB 1.705 31.257 29.460 0.152 0.000 1.373 202 W HN 0.433 nan 8.180 nan 0.000 0.507 203 K N 3.150 123.736 120.400 0.309 0.000 2.183 203 K HA 0.156 4.476 4.320 -0.001 0.000 0.274 203 K C 0.281 176.986 176.600 0.174 0.000 1.009 203 K CA -0.544 55.860 56.287 0.195 0.000 0.888 203 K CB 0.797 33.373 32.500 0.127 0.000 1.078 203 K HN 0.282 nan 8.250 nan 0.000 0.459 204 N N 3.293 122.080 118.700 0.144 0.000 2.454 204 N HA -0.038 4.701 4.740 -0.001 0.000 0.260 204 N C -0.022 175.538 175.510 0.084 0.000 1.218 204 N CA 0.593 53.708 53.050 0.108 0.000 0.904 204 N CB 0.854 39.397 38.487 0.093 0.000 1.065 204 N HN 0.576 nan 8.380 nan 0.000 0.462 205 K N 1.421 121.873 120.400 0.088 0.000 2.525 205 K HA -0.036 4.283 4.320 -0.001 0.000 0.192 205 K C 0.170 176.860 176.600 0.150 0.000 1.029 205 K CA 0.052 56.403 56.287 0.106 0.000 1.029 205 K CB 0.041 32.609 32.500 0.113 0.000 0.814 205 K HN 0.398 nan 8.250 nan 0.000 0.503 206 N N 2.215 120.994 118.700 0.133 0.000 2.421 206 N HA -0.007 4.733 4.740 -0.001 0.000 0.260 206 N C 0.157 175.635 175.510 -0.052 0.000 1.173 206 N CA 0.342 53.494 53.050 0.171 0.000 0.960 206 N CB 0.516 39.103 38.487 0.166 0.000 1.273 206 N HN 0.012 nan 8.380 nan 0.000 0.497 207 K N 2.489 122.632 120.400 -0.429 0.000 2.209 207 K HA -0.087 4.232 4.320 -0.001 0.000 0.204 207 K C 1.509 177.840 176.600 -0.449 0.000 1.048 207 K CA 0.910 56.808 56.287 -0.648 0.000 0.940 207 K CB 0.103 31.851 32.500 -1.252 0.000 0.729 207 K HN 0.487 nan 8.250 nan 0.000 0.451 208 L N 0.529 121.574 121.223 -0.297 0.000 2.012 208 L HA -0.229 4.111 4.340 -0.001 0.000 0.210 208 L C 2.426 179.337 176.870 0.068 0.000 1.073 208 L CA 0.900 55.761 54.840 0.034 0.000 0.748 208 L CB -0.429 41.796 42.059 0.277 0.000 0.891 208 L HN 0.178 nan 8.230 nan 0.000 0.431 209 L N -0.656 120.596 121.223 0.049 0.000 2.072 209 L HA -0.017 4.322 4.340 -0.001 0.000 0.205 209 L C 1.757 178.623 176.870 -0.006 0.000 1.079 209 L CA 1.290 56.154 54.840 0.039 0.000 0.752 209 L CB -0.367 41.723 42.059 0.053 0.000 0.906 209 L HN 0.390 nan 8.230 nan 0.000 0.436 213 Y N 2.880 123.170 120.300 -0.017 0.000 2.327 213 Y HA 0.475 5.024 4.550 -0.001 0.000 0.325 213 Y C -2.230 173.628 175.900 -0.069 0.000 0.999 213 Y CA -2.494 55.622 58.100 0.027 0.000 1.195 213 Y CB 1.686 40.235 38.460 0.148 0.000 1.132 213 Y HN -0.195 nan 8.280 nan 0.000 0.455 214 P HA -0.100 nan 4.420 nan 0.000 0.226 214 P C 0.419 177.252 177.300 -0.779 0.000 1.153 214 P CA 1.459 64.188 63.100 -0.618 0.000 0.777 214 P CB 0.149 31.373 31.700 -0.793 0.000 0.794 215 Y N -1.104 118.814 120.300 -0.636 0.000 2.466 215 Y HA 0.191 4.740 4.550 -0.001 0.000 0.272 215 Y C 1.492 177.244 175.900 -0.245 0.000 1.169 215 Y CA -0.234 57.567 58.100 -0.499 0.000 1.285 215 Y CB -0.644 37.443 38.460 -0.622 0.000 1.078 215 Y HN -0.147 nan 8.280 nan 0.000 0.523 216 S N 0.576 116.263 115.700 -0.023 0.000 2.549 216 S HA 0.084 4.554 4.470 -0.001 0.000 0.283 216 S C 1.242 175.867 174.600 0.042 0.000 1.320 216 S CA 0.453 58.724 58.200 0.119 0.000 1.058 216 S CB 0.417 63.753 63.200 0.226 0.000 0.882 216 S HN 0.494 nan 8.310 nan 0.000 0.498 217 T N 1.167 115.752 114.554 0.052 0.000 3.040 217 T HA 0.594 4.944 4.350 -0.001 0.000 0.266 217 T C 0.714 175.446 174.700 0.053 0.000 1.005 217 T CA 0.239 62.362 62.100 0.038 0.000 0.906 217 T CB 0.008 68.896 68.868 0.032 0.000 1.082 217 T HN 1.225 nan 8.240 nan 0.000 0.531 218 G N -1.019 107.834 108.800 0.089 0.000 2.357 218 G HA2 0.531 4.490 3.960 -0.001 0.000 0.289 218 G HA3 0.531 4.490 3.960 -0.001 0.000 0.289 218 G C -0.365 174.627 174.900 0.153 0.000 1.302 218 G CA -0.211 44.939 45.100 0.083 0.000 0.936 218 G HN 1.411 nan 8.290 nan 0.000 0.513 219 G N -1.234 107.647 108.800 0.134 0.000 2.356 219 G HA2 0.649 4.608 3.960 -0.001 0.000 0.288 219 G HA3 0.649 4.608 3.960 -0.001 0.000 0.288 219 G C -1.723 173.266 174.900 0.148 0.000 1.302 219 G CA 0.460 45.673 45.100 0.189 0.000 0.887 219 G HN 1.671 nan 8.290 nan 0.000 0.521 220 K N -0.029 120.463 120.400 0.154 0.000 2.561 220 K HA 0.696 5.016 4.320 -0.001 0.000 0.254 220 K C 0.075 176.731 176.600 0.093 0.000 0.942 220 K CA 0.144 56.502 56.287 0.120 0.000 0.818 220 K CB 1.472 34.047 32.500 0.124 0.000 1.306 220 K HN 1.197 nan 8.250 nan 0.000 0.435 221 T N -0.128 114.475 114.554 0.082 0.000 2.902 221 T HA 0.874 5.223 4.350 -0.001 0.000 0.280 221 T C 0.303 175.029 174.700 0.043 0.000 0.992 221 T CA -0.482 61.632 62.100 0.024 0.000 1.015 221 T CB 1.583 70.482 68.868 0.052 0.000 1.044 221 T HN 0.633 nan 8.240 nan 0.000 0.520 222 G N -0.235 108.583 108.800 0.031 0.000 2.733 222 G HA2 0.560 4.519 3.960 -0.001 0.000 0.297 222 G HA3 0.560 4.519 3.960 -0.001 0.000 0.297 222 G C -2.378 172.597 174.900 0.125 0.000 1.422 222 G CA -0.850 44.293 45.100 0.071 0.000 0.942 222 G HN 0.865 nan 8.290 nan 0.000 0.510 223 Y N 0.997 121.291 120.300 -0.009 0.000 2.399 223 Y HA 0.630 5.180 4.550 -0.001 0.000 0.327 223 Y C -0.201 175.699 175.900 0.001 0.000 1.111 223 Y CA -0.379 57.714 58.100 -0.012 0.000 1.047 223 Y CB 2.075 40.525 38.460 -0.017 0.000 1.259 223 Y HN 0.948 nan 8.280 nan 0.000 0.434 224 T N 1.679 115.868 114.554 -0.609 0.000 2.887 224 T HA 0.404 4.754 4.350 -0.001 0.000 0.292 224 T C 0.385 174.620 174.700 -0.775 0.000 1.087 224 T CA -0.968 60.840 62.100 -0.487 0.000 1.009 224 T CB 1.929 70.676 68.868 -0.201 0.000 1.203 224 T HN 0.472 nan 8.240 nan 0.000 0.518 225 K N 0.376 120.564 120.400 -0.355 0.000 2.103 225 K HA 0.057 4.376 4.320 -0.001 0.000 0.207 225 K C 1.914 178.402 176.600 -0.186 0.000 1.048 225 K CA 1.254 57.418 56.287 -0.206 0.000 0.930 225 K CB -0.723 31.748 32.500 -0.047 0.000 0.716 225 K HN 0.591 nan 8.250 nan 0.000 0.444 226 L N -0.406 120.721 121.223 -0.160 0.000 2.249 226 L HA 0.051 4.391 4.340 -0.001 0.000 0.207 226 L C 2.330 179.133 176.870 -0.112 0.000 1.090 226 L CA 0.625 55.405 54.840 -0.100 0.000 0.802 226 L CB -0.299 41.729 42.059 -0.052 0.000 0.947 226 L HN 0.013 nan 8.230 nan 0.000 0.453 227 A N -0.875 121.848 122.820 -0.162 0.000 2.016 227 A HA 0.006 4.325 4.320 -0.001 0.000 0.217 227 A C 0.813 178.306 177.584 -0.152 0.000 1.162 227 A CA 0.372 52.336 52.037 -0.122 0.000 0.662 227 A CB 0.069 19.015 19.000 -0.091 0.000 0.812 227 A HN 0.258 nan 8.150 nan 0.000 0.450 228 K N -1.766 118.451 120.400 -0.306 0.000 1.279 228 K HA -0.180 4.139 4.320 -0.001 0.000 0.731 228 K C -0.435 176.125 176.600 -0.068 0.000 1.968 228 K CA 1.052 57.209 56.287 -0.216 0.000 1.135 228 K CB -0.946 31.546 32.500 -0.013 0.000 2.074 228 K HN 0.589 nan 8.250 nan 0.000 0.473 229 R N 1.556 122.159 120.500 0.171 0.000 2.389 229 R HA 0.298 4.637 4.340 -0.001 0.000 0.295 229 R C 0.390 176.696 176.300 0.009 0.000 1.075 229 R CA 0.386 56.572 56.100 0.144 0.000 1.005 229 R CB 0.499 30.816 30.300 0.029 0.000 0.987 229 R HN 0.724 nan 8.270 nan 0.000 0.452 230 T N 0.237 114.786 114.554 -0.008 0.000 2.907 230 T HA 0.673 5.023 4.350 -0.001 0.000 0.292 230 T C -0.897 173.767 174.700 -0.061 0.000 1.043 230 T CA -0.956 61.135 62.100 -0.016 0.000 1.003 230 T CB 1.639 70.519 68.868 0.020 0.000 1.084 230 T HN 0.297 nan 8.240 nan 0.000 0.483 231 L N 1.958 123.163 121.223 -0.031 0.000 2.588 231 L HA 0.679 5.018 4.340 -0.001 0.000 0.263 231 L C -1.627 175.312 176.870 0.115 0.000 0.935 231 L CA -0.536 54.259 54.840 -0.074 0.000 0.891 231 L CB 2.118 43.944 42.059 -0.388 0.000 1.318 231 L HN 0.746 nan 8.230 nan 0.000 0.409 232 V N 3.590 123.590 119.914 0.144 0.000 2.513 232 V HA 0.931 5.051 4.120 -0.001 0.000 0.299 232 V C -0.116 176.161 176.094 0.305 0.000 1.035 232 V CA 0.067 62.514 62.300 0.246 0.000 0.889 232 V CB 1.776 33.711 31.823 0.186 0.000 0.988 232 V HN 0.946 nan 8.190 nan 0.000 0.440 233 S N 2.748 118.718 115.700 0.449 0.000 2.607 233 S HA 0.857 5.327 4.470 -0.001 0.000 0.273 233 S C -0.624 174.293 174.600 0.528 0.000 1.148 233 S CA -0.323 58.166 58.200 0.481 0.000 0.833 233 S CB 2.428 65.975 63.200 0.579 0.000 1.130 233 S HN 0.968 nan 8.310 nan 0.000 0.470 234 T N -1.068 113.709 114.554 0.371 0.000 2.907 234 T HA 0.931 5.280 4.350 -0.001 0.000 0.292 234 T C -0.357 174.315 174.700 -0.046 0.000 1.043 234 T CA -0.567 61.663 62.100 0.217 0.000 1.003 234 T CB 1.331 70.301 68.868 0.171 0.000 1.084 234 T HN 1.841 nan 8.240 nan 0.000 0.483 235 A N 1.084 123.759 122.820 -0.243 0.000 2.594 235 A HA 0.821 5.141 4.320 -0.001 0.000 0.295 235 A C -0.733 176.861 177.584 0.017 0.000 1.071 235 A CA -0.883 50.991 52.037 -0.271 0.000 0.685 235 A CB 1.692 20.142 19.000 -0.917 0.000 1.285 235 A HN 0.900 nan 8.150 nan 0.000 0.405 236 S N 0.227 115.974 115.700 0.078 0.000 2.547 236 S HA 0.747 5.217 4.470 -0.001 0.000 0.281 236 S C -0.872 173.605 174.600 -0.205 0.000 1.118 236 S CA -0.612 57.612 58.200 0.040 0.000 0.947 236 S CB 1.770 64.972 63.200 0.005 0.000 1.053 236 S HN 0.754 nan 8.310 nan 0.000 0.482 237 K N 1.496 121.607 120.400 -0.482 0.000 2.550 237 K HA 0.329 4.649 4.320 -0.001 0.000 0.252 237 K C -1.515 174.810 176.600 -0.458 0.000 0.943 237 K CA -0.349 55.476 56.287 -0.770 0.000 0.806 237 K CB 1.205 32.574 32.500 -1.886 0.000 1.289 237 K HN 0.562 nan 8.250 nan 0.000 0.435 238 D N 2.957 123.182 120.400 -0.292 0.000 2.751 238 D HA -0.182 4.458 4.640 -0.001 0.000 0.233 238 D C 0.593 176.823 176.300 -0.116 0.000 1.149 238 D CA 2.418 56.308 54.000 -0.183 0.000 0.682 238 D CB -1.074 39.606 40.800 -0.200 0.000 1.068 238 D HN 1.056 nan 8.370 nan 0.000 0.429 239 G N -1.164 107.581 108.800 -0.092 0.000 2.179 239 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.260 239 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.260 239 G C 0.454 175.344 174.900 -0.017 0.000 0.977 239 G CA 0.238 45.310 45.100 -0.046 0.000 0.641 239 G HN 0.589 nan 8.290 nan 0.000 0.533 240 I N 1.806 122.377 120.570 0.001 0.000 2.321 240 I HA 0.353 4.523 4.170 -0.001 0.000 0.291 240 I C -0.868 175.333 176.117 0.141 0.000 0.998 240 I CA -0.772 60.579 61.300 0.085 0.000 1.227 240 I CB 1.296 39.403 38.000 0.179 0.000 1.368 240 I HN -0.083 nan 8.210 nan 0.000 0.466 241 D N 8.195 128.649 120.400 0.090 0.000 2.256 241 D HA 0.611 5.251 4.640 -0.001 0.000 0.240 241 D C -0.426 175.925 176.300 0.085 0.000 1.062 241 D CA -0.145 53.908 54.000 0.088 0.000 0.832 241 D CB 2.185 43.014 40.800 0.049 0.000 1.135 241 D HN 0.251 nan 8.370 nan 0.000 0.484 242 L N 1.657 122.944 121.223 0.107 0.000 2.354 242 L HA 0.605 4.945 4.340 -0.001 0.000 0.264 242 L C -0.366 176.642 176.870 0.230 0.000 1.008 242 L CA -0.984 53.936 54.840 0.134 0.000 0.819 242 L CB 2.168 44.325 42.059 0.162 0.000 1.339 242 L HN 0.150 nan 8.230 nan 0.000 0.420 243 I N 1.425 122.125 120.570 0.217 0.000 2.466 243 I HA 0.671 4.841 4.170 -0.001 0.000 0.289 243 I C -0.430 175.767 176.117 0.133 0.000 1.026 243 I CA -0.425 61.004 61.300 0.216 0.000 1.078 243 I CB 2.095 40.157 38.000 0.103 0.000 1.249 243 I HN 0.627 nan 8.210 nan 0.000 0.429 244 A N 6.062 128.952 122.820 0.116 0.000 2.365 244 A HA 0.924 5.243 4.320 -0.001 0.000 0.318 244 A C -1.063 176.455 177.584 -0.111 0.000 1.091 244 A CA -0.560 51.336 52.037 -0.234 0.000 0.763 244 A CB 1.710 20.168 19.000 -0.902 0.000 1.248 244 A HN 0.419 nan 8.150 nan 0.000 0.442 245 V N 1.452 121.277 119.914 -0.148 0.000 2.709 245 V HA 0.761 4.881 4.120 -0.001 0.000 0.308 245 V C -0.131 175.955 176.094 -0.012 0.000 1.062 245 V CA -0.339 61.965 62.300 0.006 0.000 0.901 245 V CB 2.049 33.883 31.823 0.018 0.000 1.003 245 V HN 1.140 nan 8.190 nan 0.000 0.425 246 T N 1.908 116.547 114.554 0.141 0.000 2.886 246 T HA 0.825 5.175 4.350 -0.001 0.000 0.292 246 T C -0.884 173.850 174.700 0.056 0.000 1.012 246 T CA -0.521 61.634 62.100 0.091 0.000 0.982 246 T CB 1.706 70.661 68.868 0.145 0.000 1.018 246 T HN 0.403 nan 8.240 nan 0.000 0.451 247 I N 2.984 123.568 120.570 0.022 0.000 2.410 247 I HA 0.459 4.629 4.170 -0.001 0.000 0.286 247 I C -0.070 176.048 176.117 0.002 0.000 1.009 247 I CA -0.646 60.661 61.300 0.013 0.000 1.111 247 I CB 1.451 39.459 38.000 0.012 0.000 1.262 247 I HN 0.869 nan 8.210 nan 0.000 0.443 248 N N 4.682 123.381 118.700 -0.001 0.000 2.623 248 N HA -0.174 4.565 4.740 -0.001 0.000 0.271 248 N C -1.387 174.123 175.510 0.000 0.000 1.206 248 N CA 0.516 53.565 53.050 -0.002 0.000 0.666 248 N CB -0.421 38.062 38.487 -0.007 0.000 0.887 248 N HN 0.763 nan 8.380 nan 0.000 0.554 249 D N 2.679 123.076 120.400 -0.005 0.000 2.375 249 D HA 0.377 5.016 4.640 -0.001 0.000 0.241 249 D C -1.999 174.281 176.300 -0.033 0.000 1.361 249 D CA -1.333 52.658 54.000 -0.015 0.000 0.995 249 D CB 1.331 42.121 40.800 -0.016 0.000 1.312 249 D HN 0.122 nan 8.370 nan 0.000 0.576 250 P HA 0.009 nan 4.420 nan 0.000 0.226 250 P C 0.390 177.670 177.300 -0.034 0.000 1.153 250 P CA 0.561 63.651 63.100 -0.016 0.000 0.777 250 P CB 0.368 32.074 31.700 0.009 0.000 0.794 251 N N 0.130 118.814 118.700 -0.028 0.000 2.535 251 N HA -0.002 4.738 4.740 -0.001 0.000 0.294 251 N C 0.604 176.099 175.510 -0.025 0.000 1.408 251 N CA -0.115 52.931 53.050 -0.007 0.000 0.927 251 N CB -0.251 38.248 38.487 0.020 0.000 1.276 251 N HN -0.104 nan 8.380 nan 0.000 0.505 252 D N -0.769 119.551 120.400 -0.134 0.000 2.117 252 D HA -0.204 4.436 4.640 -0.001 0.000 0.197 252 D C 1.542 177.778 176.300 -0.107 0.000 0.987 252 D CA 1.177 55.078 54.000 -0.164 0.000 0.829 252 D CB -0.711 39.888 40.800 -0.334 0.000 0.961 252 D HN 0.418 nan 8.370 nan 0.000 0.460 253 W N 1.086 122.355 121.300 -0.052 0.000 2.335 253 W HA -0.153 4.506 4.660 -0.001 0.000 0.311 253 W C 2.315 178.829 176.519 -0.010 0.000 1.213 253 W CA 0.839 58.154 57.345 -0.051 0.000 1.274 253 W CB -0.537 28.908 29.460 -0.024 0.000 1.148 253 W HN 0.001 nan 8.180 nan 0.000 0.498 254 D N 0.320 120.864 120.400 0.239 0.000 2.097 254 D HA -0.192 4.448 4.640 -0.001 0.000 0.195 254 D C 1.568 177.911 176.300 0.073 0.000 0.989 254 D CA 1.790 55.867 54.000 0.130 0.000 0.827 254 D CB -0.394 40.468 40.800 0.104 0.000 0.966 254 D HN -0.075 nan 8.370 nan 0.000 0.456 255 D N -0.444 119.995 120.400 0.066 0.000 2.117 255 D HA -0.103 4.537 4.640 -0.001 0.000 0.197 255 D C 0.884 177.164 176.300 -0.034 0.000 0.987 255 D CA 0.712 54.718 54.000 0.011 0.000 0.829 255 D CB -0.398 40.416 40.800 0.023 0.000 0.961 255 D HN 0.497 nan 8.370 nan 0.000 0.460 261 N N 0.519 119.372 118.700 0.254 0.000 2.166 261 N HA -0.183 4.556 4.740 -0.001 0.000 0.186 261 N C 1.699 177.338 175.510 0.215 0.000 1.019 261 N CA 1.758 54.995 53.050 0.312 0.000 0.856 261 N CB -0.605 38.062 38.487 0.300 0.000 0.993 261 N HN 0.417 nan 8.380 nan 0.000 0.426 262 Y N 1.537 121.892 120.300 0.091 0.000 2.145 262 Y HA -0.177 4.373 4.550 -0.001 0.000 0.286 262 Y C 2.228 178.287 175.900 0.266 0.000 1.145 262 Y CA 1.290 59.502 58.100 0.188 0.000 1.148 262 Y CB -0.311 38.180 38.460 0.053 0.000 0.981 262 Y HN -0.186 nan 8.280 nan 0.000 0.507 263 V N -0.430 119.604 119.914 0.200 0.000 2.307 263 V HA -0.283 3.836 4.120 -0.001 0.000 0.245 263 V C 2.103 178.258 176.094 0.102 0.000 1.045 263 V CA 1.920 64.254 62.300 0.057 0.000 1.024 263 V CB -0.932 30.704 31.823 -0.313 0.000 0.651 263 V HN 0.317 nan 8.190 nan 0.000 0.449 264 F N 0.773 120.785 119.950 0.104 0.000 2.216 264 F HA -0.112 4.414 4.527 -0.001 0.000 0.300 264 F C 2.379 178.152 175.800 -0.046 0.000 1.085 264 F CA 1.251 59.255 58.000 0.006 0.000 1.326 264 F CB -0.759 38.200 39.000 -0.069 0.000 1.027 264 F HN 0.261 nan 8.300 nan 0.000 0.497 265 E N -1.474 118.766 120.200 0.067 0.000 2.112 265 E HA -0.118 4.231 4.350 -0.001 0.000 0.190 265 E C 1.382 177.744 176.600 -0.396 0.000 0.979 265 E CA 1.073 57.349 56.400 -0.207 0.000 0.814 265 E CB -0.145 29.349 29.700 -0.342 0.000 0.762 265 E HN 0.518 nan 8.360 nan 0.000 0.460 266 H N -2.148 116.884 119.070 -0.064 0.000 2.740 266 H HA 0.167 4.722 4.556 -0.001 0.000 0.265 266 H C -0.634 174.653 175.328 -0.069 0.000 0.978 266 H CA 0.039 56.013 56.048 -0.123 0.000 1.198 266 H CB 0.528 30.079 29.762 -0.350 0.000 1.467 266 H HN -0.010 nan 8.280 nan 0.000 0.511 267 Y N 1.265 121.606 120.300 0.068 0.000 2.485 267 Y HA 0.379 4.929 4.550 -0.001 0.000 0.345 267 Y C -0.177 175.726 175.900 0.005 0.000 0.998 267 Y CA -1.305 56.842 58.100 0.079 0.000 1.059 267 Y CB 1.661 40.173 38.460 0.086 0.000 1.234 267 Y HN 0.068 nan 8.280 nan 0.000 0.461 268 Q N -0.777 119.062 119.800 0.064 0.000 2.501 268 Q HA 0.603 4.942 4.340 -0.001 0.000 0.288 268 Q C -1.459 174.407 176.000 -0.223 0.000 1.051 268 Q CA -1.255 54.456 55.803 -0.154 0.000 0.788 268 Q CB 1.835 30.358 28.738 -0.359 0.000 1.469 268 Q HN 0.508 nan 8.270 nan 0.000 0.416 269 T N 2.211 116.649 114.554 -0.194 0.000 2.737 269 T HA 0.272 4.622 4.350 -0.001 0.000 0.296 269 T C -1.074 173.506 174.700 -0.201 0.000 0.922 269 T CA 0.084 62.117 62.100 -0.112 0.000 1.079 269 T CB -0.391 68.446 68.868 -0.051 0.000 0.892 269 T HN 0.262 nan 8.240 nan 0.000 0.514 270 Y N 2.021 122.358 120.300 0.061 0.000 2.334 270 Y HA 0.438 4.988 4.550 -0.001 0.000 0.328 270 Y C 0.235 176.172 175.900 0.062 0.000 1.130 270 Y CA -1.427 56.706 58.100 0.053 0.000 1.163 270 Y CB 0.923 39.412 38.460 0.049 0.000 1.207 270 Y HN 0.420 nan 8.280 nan 0.000 0.471 271 L N 4.957 126.302 121.223 0.204 0.000 2.363 271 L HA 0.165 4.504 4.340 -0.001 0.000 0.286 271 L C 0.341 177.296 176.870 0.142 0.000 1.106 271 L CA 0.414 55.340 54.840 0.142 0.000 0.859 271 L CB -0.336 41.782 42.059 0.099 0.000 1.223 271 L HN 0.668 nan 8.230 nan 0.000 0.446 272 I N 3.835 124.481 120.570 0.128 0.000 2.333 272 I HA 0.123 4.292 4.170 -0.001 0.000 0.246 272 I C 0.997 177.152 176.117 0.063 0.000 1.106 272 I CA 0.855 62.205 61.300 0.083 0.000 1.411 272 I CB -1.132 36.904 38.000 0.061 0.000 1.082 272 I HN 0.690 nan 8.210 nan 0.000 0.420 273 A N 0.938 123.800 122.820 0.070 0.000 2.427 273 A HA 0.463 4.782 4.320 -0.001 0.000 0.298 273 A C -0.186 177.440 177.584 0.070 0.000 1.036 273 A CA -0.644 51.431 52.037 0.063 0.000 0.701 273 A CB 1.481 20.516 19.000 0.058 0.000 1.250 273 A HN 0.088 nan 8.150 nan 0.000 0.412 274 K N 1.829 122.269 120.400 0.066 0.000 2.174 274 K HA 0.265 4.584 4.320 -0.001 0.000 0.275 274 K C 0.253 176.898 176.600 0.074 0.000 1.015 274 K CA -0.500 55.825 56.287 0.064 0.000 0.933 274 K CB 0.703 33.235 32.500 0.054 0.000 1.025 274 K HN 0.737 nan 8.250 nan 0.000 0.463 275 K N 2.015 122.460 120.400 0.074 0.000 2.561 275 K HA 0.016 4.336 4.320 -0.001 0.000 0.280 275 K C 0.299 176.954 176.600 0.092 0.000 0.975 275 K CA 1.346 57.688 56.287 0.091 0.000 1.024 275 K CB 0.048 32.590 32.500 0.071 0.000 0.883 275 K HN 0.854 nan 8.250 nan 0.000 0.496 276 G N 3.097 111.984 108.800 0.146 0.000 2.501 276 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.213 276 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.213 276 G C -1.164 173.842 174.900 0.177 0.000 1.158 276 G CA -0.056 45.119 45.100 0.125 0.000 1.079 276 G HN 0.892 nan 8.290 nan 0.000 0.586 277 D N 0.415 120.881 120.400 0.110 0.000 2.377 277 D HA 0.543 5.183 4.640 -0.001 0.000 0.245 277 D C 0.404 176.762 176.300 0.097 0.000 1.196 277 D CA -0.446 53.625 54.000 0.117 0.000 0.962 277 D CB 0.747 41.590 40.800 0.072 0.000 1.127 277 D HN 0.701 nan 8.370 nan 0.000 0.471 278 I N 0.717 121.344 120.570 0.094 0.000 2.390 278 I HA 0.162 4.332 4.170 -0.001 0.000 0.283 278 I C -1.737 174.422 176.117 0.069 0.000 1.016 278 I CA -2.002 59.343 61.300 0.077 0.000 1.151 278 I CB 2.017 40.059 38.000 0.071 0.000 1.293 278 I HN 0.185 nan 8.210 nan 0.000 0.458 279 P HA -0.205 nan 4.420 nan 0.000 0.216 279 P C 1.285 178.617 177.300 0.053 0.000 1.150 279 P CA 1.272 64.402 63.100 0.051 0.000 0.843 279 P CB 0.062 31.787 31.700 0.042 0.000 0.787 280 K N -0.036 120.395 120.400 0.053 0.000 2.504 280 K HA -0.015 4.305 4.320 -0.001 0.000 0.195 280 K C 1.268 177.909 176.600 0.070 0.000 1.036 280 K CA 0.878 57.197 56.287 0.052 0.000 0.984 280 K CB -0.652 31.874 32.500 0.043 0.000 0.788 280 K HN 0.196 nan 8.250 nan 0.000 0.488 281 L N 1.354 122.630 121.223 0.087 0.000 2.592 281 L HA 0.161 4.500 4.340 -0.001 0.000 0.227 281 L C 0.762 177.704 176.870 0.120 0.000 1.127 281 L CA -0.429 54.488 54.840 0.127 0.000 0.884 281 L CB -0.166 41.993 42.059 0.167 0.000 1.065 281 L HN 0.158 nan 8.230 nan 0.000 0.457 282 K N 1.055 121.507 120.400 0.086 0.000 2.527 282 K HA 0.075 4.394 4.320 -0.001 0.000 0.278 282 K C 1.307 177.949 176.600 0.071 0.000 0.981 282 K CA 1.094 57.422 56.287 0.069 0.000 1.009 282 K CB 0.341 32.872 32.500 0.051 0.000 0.895 282 K HN 0.204 nan 8.250 nan 0.000 0.493 283 G N 2.079 110.916 108.800 0.062 0.000 2.267 283 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.257 283 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.257 283 G C 0.297 175.245 174.900 0.080 0.000 0.998 283 G CA 0.827 45.963 45.100 0.060 0.000 0.620 283 G HN 0.954 nan 8.290 nan 0.000 0.529 284 T N -2.647 111.974 114.554 0.112 0.000 2.849 284 T HA 0.600 4.949 4.350 -0.001 0.000 0.276 284 T C 1.187 175.990 174.700 0.171 0.000 0.971 284 T CA 0.272 62.466 62.100 0.158 0.000 0.949 284 T CB 1.285 70.283 68.868 0.217 0.000 1.093 284 T HN 0.753 nan 8.240 nan 0.000 0.545 285 F N 0.362 120.317 119.950 0.008 0.000 2.192 285 F HA -0.058 4.469 4.527 -0.001 0.000 0.301 285 F C 1.320 177.103 175.800 -0.028 0.000 1.079 285 F CA 1.208 59.162 58.000 -0.076 0.000 1.303 285 F CB -0.400 38.447 39.000 -0.256 0.000 1.024 285 F HN 0.607 nan 8.300 nan 0.000 0.494 286 Y N 0.211 120.685 120.300 0.290 0.000 2.461 286 Y HA 0.084 4.634 4.550 -0.001 0.000 0.277 286 Y C 2.044 178.002 175.900 0.097 0.000 1.182 286 Y CA 0.339 58.582 58.100 0.238 0.000 1.276 286 Y CB -0.923 37.722 38.460 0.308 0.000 1.087 286 Y HN 0.240 nan 8.280 nan 0.000 0.519 287 E N 0.701 120.999 120.200 0.164 0.000 2.065 287 E HA -0.266 4.084 4.350 -0.001 0.000 0.201 287 E C 1.826 178.467 176.600 0.068 0.000 1.016 287 E CA 2.364 58.828 56.400 0.106 0.000 0.818 287 E CB 0.049 29.785 29.700 0.059 0.000 0.749 287 E HN 0.430 nan 8.360 nan 0.000 0.453 288 S N -1.497 114.210 115.700 0.012 0.000 2.520 288 S HA 0.203 4.673 4.470 -0.001 0.000 0.219 288 S C 1.572 176.139 174.600 -0.055 0.000 1.028 288 S CA -0.411 57.778 58.200 -0.019 0.000 0.921 288 S CB 0.388 63.561 63.200 -0.046 0.000 0.844 288 S HN 0.095 nan 8.310 nan 0.000 0.495 289 K N 1.246 121.580 120.400 -0.112 0.000 2.323 289 K HA 0.392 4.711 4.320 -0.001 0.000 0.197 289 K C 0.673 177.213 176.600 -0.100 0.000 1.043 289 K CA 0.426 56.536 56.287 -0.295 0.000 0.997 289 K CB 0.293 32.298 32.500 -0.825 0.000 0.807 289 K HN 0.445 nan 8.250 nan 0.000 0.497 290 A N 1.872 124.772 122.820 0.134 0.000 2.363 290 A HA 0.467 4.786 4.320 -0.001 0.000 0.270 290 A C -0.298 177.455 177.584 0.282 0.000 1.121 290 A CA -0.244 51.934 52.037 0.236 0.000 0.800 290 A CB -0.218 18.922 19.000 0.233 0.000 1.052 290 A HN 0.245 nan 8.150 nan 0.000 0.493 291 F N 0.509 120.503 119.950 0.072 0.000 2.668 291 F HA 0.730 5.256 4.527 -0.001 0.000 0.309 291 F C -0.839 175.041 175.800 0.132 0.000 1.117 291 F CA -1.601 56.441 58.000 0.071 0.000 0.951 291 F CB 0.947 39.968 39.000 0.035 0.000 1.323 291 F HN 0.641 nan 8.300 nan 0.000 0.451 292 I N -0.116 120.578 120.570 0.207 0.000 2.607 292 I HA 0.576 4.745 4.170 -0.001 0.000 0.305 292 I C 0.152 176.434 176.117 0.274 0.000 0.995 292 I CA -0.882 60.511 61.300 0.154 0.000 1.148 292 I CB 2.317 40.382 38.000 0.108 0.000 1.323 292 I HN 0.793 nan 8.210 nan 0.000 0.461 293 K N 2.719 123.247 120.400 0.213 0.000 2.400 293 K HA 0.135 4.454 4.320 -0.001 0.000 0.194 293 K C 0.054 176.729 176.600 0.126 0.000 1.033 293 K CA 0.403 56.797 56.287 0.179 0.000 1.021 293 K CB 0.201 32.733 32.500 0.053 0.000 0.808 293 K HN 0.691 nan 8.250 nan 0.000 0.505 294 R N -0.168 120.404 120.500 0.119 0.000 2.764 294 R HA 0.282 4.622 4.340 -0.001 0.000 0.270 294 R C -1.573 174.780 176.300 0.088 0.000 1.014 294 R CA -0.988 55.166 56.100 0.090 0.000 0.904 294 R CB 0.716 31.064 30.300 0.080 0.000 1.236 294 R HN -0.276 nan 8.270 nan 0.000 0.466 295 D N 1.326 121.771 120.400 0.075 0.000 2.443 295 D HA 0.186 4.826 4.640 -0.001 0.000 0.239 295 D C -0.078 176.272 176.300 0.083 0.000 1.136 295 D CA 0.365 54.410 54.000 0.075 0.000 0.879 295 D CB 0.797 41.636 40.800 0.065 0.000 1.195 295 D HN 0.349 nan 8.370 nan 0.000 0.443 296 I N 1.715 122.338 120.570 0.088 0.000 2.355 296 I HA 0.178 4.348 4.170 -0.001 0.000 0.288 296 I C 0.523 176.713 176.117 0.123 0.000 0.999 296 I CA -0.474 60.886 61.300 0.101 0.000 1.163 296 I CB 1.359 39.410 38.000 0.084 0.000 1.316 296 I HN 0.253 nan 8.210 nan 0.000 0.454 297 T N 2.180 116.824 114.554 0.150 0.000 2.924 297 T HA 0.684 5.034 4.350 -0.001 0.000 0.291 297 T C -1.055 173.813 174.700 0.280 0.000 1.045 297 T CA -0.856 61.348 62.100 0.174 0.000 1.015 297 T CB 2.354 71.289 68.868 0.112 0.000 1.103 297 T HN 0.401 nan 8.240 nan 0.000 0.496 298 Y N 0.247 120.599 120.300 0.088 0.000 2.521 298 Y HA 0.533 5.083 4.550 -0.001 0.000 0.332 298 Y C -1.659 174.311 175.900 0.117 0.000 1.121 298 Y CA -1.434 56.713 58.100 0.079 0.000 1.037 298 Y CB 1.811 40.296 38.460 0.043 0.000 1.330 298 Y HN 0.907 nan 8.280 nan 0.000 0.452 299 L N 6.088 127.222 121.223 -0.148 0.000 2.278 299 L HA 0.686 5.025 4.340 -0.001 0.000 0.287 299 L C -1.693 175.293 176.870 0.194 0.000 1.072 299 L CA 0.269 55.118 54.840 0.016 0.000 0.819 299 L CB -0.206 41.800 42.059 -0.087 0.000 1.176 299 L HN 0.549 nan 8.230 nan 0.000 0.435 300 L N 3.162 124.591 121.223 0.344 0.000 2.465 300 L HA 0.569 4.909 4.340 -0.001 0.000 0.257 300 L C 0.170 177.134 176.870 0.158 0.000 0.988 300 L CA -0.846 54.154 54.840 0.268 0.000 0.827 300 L CB 2.399 44.547 42.059 0.149 0.000 1.397 300 L HN 0.612 nan 8.230 nan 0.000 0.410 301 T N -3.464 110.962 114.554 -0.214 0.000 2.828 301 T HA 0.187 4.537 4.350 -0.001 0.000 0.290 301 T C 0.821 175.512 174.700 -0.015 0.000 1.019 301 T CA -0.416 61.529 62.100 -0.260 0.000 1.031 301 T CB 1.000 69.625 68.868 -0.405 0.000 1.001 301 T HN 0.703 nan 8.240 nan 0.000 0.531 302 E N 1.013 121.229 120.200 0.027 0.000 2.058 302 E HA -0.170 4.179 4.350 -0.001 0.000 0.194 302 E C 2.695 179.272 176.600 -0.038 0.000 0.997 302 E CA 1.645 58.059 56.400 0.023 0.000 0.801 302 E CB -0.464 29.268 29.700 0.052 0.000 0.746 302 E HN 0.933 nan 8.360 nan 0.000 0.450 303 E N 1.692 121.883 120.200 -0.015 0.000 2.106 303 E HA -0.220 4.130 4.350 -0.001 0.000 0.192 303 E C 1.687 178.310 176.600 0.039 0.000 0.984 303 E CA 1.372 57.778 56.400 0.010 0.000 0.806 303 E CB -0.663 29.053 29.700 0.026 0.000 0.750 303 E HN 0.397 nan 8.360 nan 0.000 0.458 304 E N -0.411 119.814 120.200 0.041 0.000 2.106 304 E HA -0.151 4.199 4.350 -0.001 0.000 0.192 304 E C 2.263 178.863 176.600 -0.001 0.000 0.984 304 E CA 1.366 57.842 56.400 0.126 0.000 0.806 304 E CB -0.044 29.659 29.700 0.005 0.000 0.750 304 E HN 0.371 nan 8.360 nan 0.000 0.458 305 K N 1.288 121.601 120.400 -0.145 0.000 2.209 305 K HA -0.152 4.167 4.320 -0.001 0.000 0.204 305 K C 1.628 178.137 176.600 -0.152 0.000 1.048 305 K CA 1.118 57.239 56.287 -0.276 0.000 0.940 305 K CB 0.165 32.265 32.500 -0.666 0.000 0.729 305 K HN -0.077 nan 8.250 nan 0.000 0.451 306 E N 0.321 120.476 120.200 -0.075 0.000 2.427 306 E HA -0.032 4.317 4.350 -0.001 0.000 0.196 306 E C 0.480 177.093 176.600 0.021 0.000 1.028 306 E CA 0.415 56.797 56.400 -0.031 0.000 0.864 306 E CB -0.038 29.650 29.700 -0.019 0.000 0.813 306 E HN 0.352 nan 8.360 nan 0.000 0.514 307 N N 0.231 118.983 118.700 0.086 0.000 2.268 307 N HA 0.032 4.771 4.740 -0.001 0.000 0.204 307 N C -0.211 175.413 175.510 0.190 0.000 1.124 307 N CA 0.033 53.166 53.050 0.138 0.000 0.838 307 N CB 1.138 39.738 38.487 0.189 0.000 0.994 307 N HN -0.084 nan 8.380 nan 0.000 0.489 308 V N 1.386 121.372 119.914 0.121 0.000 2.546 308 V HA 0.215 4.334 4.120 -0.001 0.000 0.284 308 V C 0.262 176.379 176.094 0.038 0.000 1.050 308 V CA -0.239 62.113 62.300 0.086 0.000 0.981 308 V CB 1.331 33.142 31.823 -0.021 0.000 0.990 308 V HN -0.022 nan 8.190 nan 0.000 0.474 309 K N 5.035 125.457 120.400 0.037 0.000 2.378 309 K HA 0.618 4.937 4.320 -0.001 0.000 0.252 309 K C -1.190 175.416 176.600 0.011 0.000 0.931 309 K CA -0.621 55.678 56.287 0.019 0.000 0.794 309 K CB 2.515 35.027 32.500 0.019 0.000 1.181 309 K HN 0.494 nan 8.250 nan 0.000 0.425 310 I N 3.218 123.793 120.570 0.009 0.000 2.297 310 I HA 0.177 4.347 4.170 -0.001 0.000 0.291 310 I C -0.516 175.608 176.117 0.012 0.000 1.033 310 I CA -0.680 60.626 61.300 0.010 0.000 1.253 310 I CB 0.686 38.695 38.000 0.014 0.000 1.396 310 I HN 0.389 nan 8.210 nan 0.000 0.476 311 N N 4.627 123.333 118.700 0.010 0.000 2.400 311 N HA 0.441 5.181 4.740 -0.001 0.000 0.288 311 N C -0.474 175.043 175.510 0.010 0.000 1.024 311 N CA -0.443 52.613 53.050 0.010 0.000 0.894 311 N CB 2.172 40.664 38.487 0.008 0.000 1.173 311 N HN 0.536 nan 8.380 nan 0.000 0.487 312 T N -1.716 112.843 114.554 0.008 0.000 2.829 312 T HA 0.595 4.945 4.350 -0.001 0.000 0.280 312 T C -0.313 174.385 174.700 -0.003 0.000 0.999 312 T CA -0.669 61.429 62.100 -0.003 0.000 0.983 312 T CB 1.191 70.050 68.868 -0.015 0.000 0.968 312 T HN 0.192 nan 8.240 nan 0.000 0.446 313 T N 4.040 118.592 114.554 -0.003 0.000 2.786 313 T HA 0.616 4.966 4.350 -0.001 0.000 0.283 313 T C -0.482 174.197 174.700 -0.034 0.000 0.992 313 T CA -0.583 61.518 62.100 0.002 0.000 0.954 313 T CB 0.493 69.379 68.868 0.029 0.000 0.934 313 T HN 0.545 nan 8.240 nan 0.000 0.440 314 L N 2.864 124.061 121.223 -0.043 0.000 2.370 314 L HA 0.573 4.912 4.340 -0.001 0.000 0.266 314 L C -0.100 176.788 176.870 0.030 0.000 1.002 314 L CA -1.205 53.578 54.840 -0.095 0.000 0.818 314 L CB 1.711 43.616 42.059 -0.257 0.000 1.325 314 L HN 0.437 nan 8.230 nan 0.000 0.418 315 L N 1.953 123.231 121.223 0.091 0.000 2.529 315 L HA 0.028 4.368 4.340 -0.001 0.000 0.287 315 L C 0.246 177.213 176.870 0.163 0.000 1.241 315 L CA 0.087 55.028 54.840 0.169 0.000 0.857 315 L CB -0.099 42.165 42.059 0.341 0.000 1.113 315 L HN 0.511 nan 8.230 nan 0.000 0.504 316 K N 3.585 123.972 120.400 -0.022 0.000 2.349 316 K HA 0.239 4.558 4.320 -0.001 0.000 0.288 316 K C -2.252 174.024 176.600 -0.539 0.000 1.058 316 K CA -1.657 54.532 56.287 -0.164 0.000 0.953 316 K CB 0.143 32.538 32.500 -0.175 0.000 0.997 316 K HN 0.261 nan 8.250 nan 0.000 0.477 317 P HA -0.012 nan 4.420 nan 0.000 0.265 317 P C -0.690 175.851 177.300 -1.265 0.000 1.193 317 P CA 0.086 62.336 63.100 -1.416 0.000 0.765 317 P CB 0.561 31.346 31.700 -1.524 0.000 0.823 318 K N 2.654 122.000 120.400 -1.757 0.000 2.156 318 K HA 0.200 4.520 4.320 -0.001 0.000 0.254 318 K C 0.990 177.213 176.600 -0.628 0.000 0.950 318 K CA -0.826 54.840 56.287 -1.036 0.000 0.849 318 K CB 1.725 33.632 32.500 -0.987 0.000 1.100 318 K HN 0.144 nan 8.250 nan 0.000 0.434 319 K N 2.084 122.281 120.400 -0.337 0.000 2.074 319 K HA -0.158 4.161 4.320 -0.001 0.000 0.209 319 K C 1.653 178.221 176.600 -0.054 0.000 1.048 319 K CA 1.968 58.158 56.287 -0.162 0.000 0.926 319 K CB -0.396 32.040 32.500 -0.107 0.000 0.713 319 K HN 0.698 nan 8.250 nan 0.000 0.444 320 A N -0.500 122.302 122.820 -0.031 0.000 2.076 320 A HA -0.144 4.175 4.320 -0.001 0.000 0.220 320 A C 1.517 179.250 177.584 0.248 0.000 1.160 320 A CA 1.427 53.522 52.037 0.097 0.000 0.653 320 A CB -0.898 18.168 19.000 0.110 0.000 0.801 320 A HN 0.492 nan 8.150 nan 0.000 0.455 321 W N 0.614 121.881 121.300 -0.055 0.000 2.519 321 W HA 0.010 4.669 4.660 -0.001 0.000 0.266 321 W C 1.964 178.529 176.519 0.077 0.000 1.253 321 W CA 0.433 57.766 57.345 -0.020 0.000 1.274 321 W CB -0.626 28.767 29.460 -0.111 0.000 1.114 321 W HN 0.417 nan 8.180 nan 0.000 0.596 322 E N 0.583 120.952 120.200 0.282 0.000 2.038 322 E HA -0.214 4.136 4.350 -0.001 0.000 0.195 322 E C 2.386 179.089 176.600 0.172 0.000 1.000 322 E CA 2.539 59.080 56.400 0.236 0.000 0.803 322 E CB -0.647 29.140 29.700 0.145 0.000 0.750 322 E HN 0.407 nan 8.360 nan 0.000 0.448 323 K N 1.110 121.589 120.400 0.131 0.000 2.062 323 K HA -0.075 4.244 4.320 -0.001 0.000 0.205 323 K C 0.969 177.625 176.600 0.092 0.000 1.051 323 K CA 1.512 57.856 56.287 0.095 0.000 0.941 323 K CB -0.080 32.463 32.500 0.072 0.000 0.719 323 K HN 0.009 nan 8.250 nan 0.000 0.440 324 D N -1.221 119.243 120.400 0.107 0.000 2.440 324 D HA 0.577 5.216 4.640 -0.001 0.000 0.252 324 D C 0.667 176.996 176.300 0.048 0.000 1.180 324 D CA 0.105 54.148 54.000 0.072 0.000 0.894 324 D CB 1.293 42.130 40.800 0.061 0.000 1.111 324 D HN 0.130 nan 8.370 nan 0.000 0.544 325 A N 2.520 125.365 122.820 0.041 0.000 2.067 325 A HA -0.124 4.195 4.320 -0.001 0.000 0.219 325 A C 2.039 179.579 177.584 -0.074 0.000 1.158 325 A CA 1.630 53.671 52.037 0.007 0.000 0.661 325 A CB -0.316 18.731 19.000 0.078 0.000 0.801 325 A HN 0.553 nan 8.150 nan 0.000 0.452 326 S N -0.007 115.666 115.700 -0.044 0.000 2.442 326 S HA -0.136 4.334 4.470 -0.001 0.000 0.236 326 S C 1.582 176.113 174.600 -0.114 0.000 1.007 326 S CA 1.426 59.593 58.200 -0.055 0.000 0.965 326 S CB -0.355 62.834 63.200 -0.019 0.000 0.773 326 S HN 0.622 nan 8.310 nan 0.000 0.504 327 K N 0.457 120.758 120.400 -0.166 0.000 2.459 327 K HA 0.266 4.586 4.320 -0.001 0.000 0.193 327 K C -0.001 176.272 176.600 -0.545 0.000 1.030 327 K CA 0.238 56.393 56.287 -0.221 0.000 1.026 327 K CB -0.091 32.366 32.500 -0.071 0.000 0.809 327 K HN 0.504 nan 8.250 nan 0.000 0.504 328 I N 3.539 123.671 120.570 -0.730 0.000 2.352 328 I HA 0.118 4.287 4.170 -0.001 0.000 0.290 328 I C -2.115 173.703 176.117 -0.498 0.000 1.036 328 I CA -2.409 58.262 61.300 -1.048 0.000 1.336 328 I CB 0.454 37.765 38.000 -1.149 0.000 1.407 328 I HN -0.170 nan 8.210 nan 0.000 0.497 329 P HA 0.011 nan 4.420 nan 0.000 0.271 329 P C 0.222 177.469 177.300 -0.087 0.000 1.233 329 P CA -0.095 62.907 63.100 -0.163 0.000 0.789 329 P CB 0.843 32.478 31.700 -0.108 0.000 0.951 330 D N -0.045 120.350 120.400 -0.007 0.000 2.117 330 D HA -0.051 4.588 4.640 -0.001 0.000 0.198 330 D C 0.340 176.670 176.300 0.049 0.000 0.982 330 D CA 1.074 55.127 54.000 0.088 0.000 0.828 330 D CB -0.058 40.817 40.800 0.126 0.000 0.967 330 D HN 0.254 nan 8.370 nan 0.000 0.464 331 I N 0.747 121.254 120.570 -0.105 0.000 2.339 331 I HA 0.100 4.270 4.170 -0.001 0.000 0.290 331 I C 0.790 176.767 176.117 -0.233 0.000 0.994 331 I CA -0.595 60.508 61.300 -0.328 0.000 1.191 331 I CB 2.183 39.924 38.000 -0.431 0.000 1.343 331 I HN -0.123 nan 8.210 nan 0.000 0.458 332 V N 2.173 121.944 119.914 -0.238 0.000 3.578 332 V HA 0.685 4.804 4.120 -0.001 0.000 0.290 332 V C 0.616 176.581 176.094 -0.216 0.000 1.376 332 V CA 0.431 62.655 62.300 -0.127 0.000 1.083 332 V CB -0.324 31.509 31.823 0.018 0.000 0.911 332 V HN 0.928 nan 8.190 nan 0.000 0.433 333 G N -0.716 107.847 108.800 -0.395 0.000 2.360 333 G HA2 0.447 4.407 3.960 -0.001 0.000 0.276 333 G HA3 0.447 4.407 3.960 -0.001 0.000 0.276 333 G C -1.526 172.931 174.900 -0.738 0.000 1.256 333 G CA -0.392 44.476 45.100 -0.387 0.000 0.890 333 G HN 0.381 nan 8.290 nan 0.000 0.486 340 N N 3.307 121.830 118.700 -0.295 0.000 1.241 340 N HA -0.324 4.415 4.740 -0.001 0.000 0.135 340 N C 0.174 175.598 175.510 -0.142 0.000 0.723 340 N CA 2.054 54.940 53.050 -0.273 0.000 0.950 340 N CB -0.734 37.487 38.487 -0.443 0.000 1.215 340 N HN 0.756 nan 8.380 nan 0.000 0.520 341 D N 1.106 121.425 120.400 -0.136 0.000 2.368 341 D HA 0.495 5.134 4.640 -0.001 0.000 0.218 341 D C -0.083 176.189 176.300 -0.047 0.000 1.112 341 D CA 0.325 54.282 54.000 -0.071 0.000 0.834 341 D CB 0.217 40.980 40.800 -0.062 0.000 0.953 341 D HN 0.631 nan 8.370 nan 0.000 0.505 342 A N 0.337 123.129 122.820 -0.046 0.000 2.331 342 A HA 0.462 4.781 4.320 -0.001 0.000 0.283 342 A C 0.403 178.006 177.584 0.031 0.000 1.142 342 A CA -0.363 51.684 52.037 0.016 0.000 0.812 342 A CB 0.440 19.486 19.000 0.076 0.000 1.074 342 A HN 0.054 nan 8.150 nan 0.000 0.497 343 T N 3.410 117.979 114.554 0.025 0.000 2.747 343 T HA 0.321 4.671 4.350 -0.001 0.000 0.301 343 T C 1.380 176.087 174.700 0.012 0.000 0.952 343 T CA 0.046 62.153 62.100 0.011 0.000 0.983 343 T CB -0.113 68.757 68.868 0.004 0.000 0.930 343 T HN 0.584 nan 8.240 nan 0.000 0.494 344 I N 0.282 120.827 120.570 -0.042 0.000 3.228 344 I HA 0.598 4.768 4.170 -0.001 0.000 0.279 344 I C 0.740 176.802 176.117 -0.092 0.000 1.221 344 I CA -0.211 61.011 61.300 -0.130 0.000 1.458 344 I CB 0.184 37.864 38.000 -0.532 0.000 1.105 344 I HN 0.471 nan 8.210 nan 0.000 0.445 345 A N 1.298 124.082 122.820 -0.060 0.000 2.589 345 A HA 0.713 5.032 4.320 -0.001 0.000 0.296 345 A C -1.152 176.436 177.584 0.007 0.000 1.062 345 A CA -0.670 51.366 52.037 -0.001 0.000 0.686 345 A CB 1.648 20.652 19.000 0.006 0.000 1.282 345 A HN 0.205 nan 8.150 nan 0.000 0.404 346 K N 1.011 121.426 120.400 0.025 0.000 2.553 346 K HA 0.656 4.976 4.320 -0.001 0.000 0.250 346 K C -1.560 175.070 176.600 0.051 0.000 0.953 346 K CA -0.444 55.858 56.287 0.025 0.000 0.800 346 K CB 2.140 34.638 32.500 -0.004 0.000 1.243 346 K HN 1.458 nan 8.250 nan 0.000 0.435 347 V N 0.412 120.369 119.914 0.072 0.000 3.007 347 V HA 0.701 4.821 4.120 -0.001 0.000 0.311 347 V C -2.981 173.171 176.094 0.096 0.000 1.120 347 V CA -2.448 59.906 62.300 0.089 0.000 0.980 347 V CB 1.533 33.404 31.823 0.080 0.000 1.033 347 V HN 0.621 nan 8.190 nan 0.000 0.429 348 P HA 0.517 nan 4.420 nan 0.000 0.274 348 P C -0.729 176.323 177.300 -0.412 0.000 1.231 348 P CA -0.139 62.789 63.100 -0.288 0.000 0.790 348 P CB 0.566 31.972 31.700 -0.490 0.000 0.951 349 I N 2.378 122.614 120.570 -0.558 0.000 2.354 349 I HA 0.303 4.472 4.170 -0.001 0.000 0.292 349 I C -0.122 175.642 176.117 -0.587 0.000 0.989 349 I CA -0.692 60.349 61.300 -0.432 0.000 1.188 349 I CB 0.618 38.437 38.000 -0.303 0.000 1.342 349 I HN 0.295 nan 8.210 nan 0.000 0.457 350 Y N 4.939 124.918 120.300 -0.535 0.000 2.488 350 Y HA 0.411 4.961 4.550 -0.001 0.000 0.325 350 Y C -0.570 175.144 175.900 -0.309 0.000 1.204 350 Y CA -0.466 57.300 58.100 -0.557 0.000 1.229 350 Y CB 1.232 39.076 38.460 -1.026 0.000 1.274 350 Y HN 0.380 nan 8.280 nan 0.000 0.493 351 Y N 1.064 121.388 120.300 0.039 0.000 2.361 351 Y HA 0.256 4.805 4.550 -0.001 0.000 0.337 351 Y C -0.160 175.931 175.900 0.317 0.000 0.965 351 Y CA -1.159 57.063 58.100 0.203 0.000 1.091 351 Y CB 1.070 39.624 38.460 0.156 0.000 1.182 351 Y HN 0.620 nan 8.280 nan 0.000 0.450 352 E N 4.579 124.831 120.200 0.087 0.000 2.465 352 E HA -0.065 4.285 4.350 -0.001 0.000 0.260 352 E C -0.286 176.382 176.600 0.114 0.000 0.980 352 E CA 0.055 56.532 56.400 0.129 0.000 0.927 352 E CB 0.355 29.985 29.700 -0.117 0.000 0.934 352 E HN 0.864 nan 8.360 nan 0.000 0.459 353 N N 0.000 118.781 118.700 0.134 0.000 1.763 353 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 353 N CA 0.000 53.118 53.050 0.114 0.000 0.885 353 N CB 0.000 38.541 38.487 0.090 0.000 1.341 353 N HN 0.000 nan 8.380 nan 0.000 0.667