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 1vz4_1_A DATA FIRST_RESID 13 DATA SEQUENCE LELDVHPVAG RIGAEIRGVK LSPDLDAATV EAIQAALVRH KVIFFRGQTH DATA SEQUENCE LDDQSQEGFA KLLGEPVAHX XXXXXXXXXX LLQLDXXXXQ RANSWHTDVT DATA SEQUENCE FVEAYPKASI LRSVVAPASG GDTVWANTAA AYQELPEPLR ELADKLWAVH DATA SEQUENCE SNEYDYAXXX XXXXXXXXXX XXXXXXXXXY ETEHPVVRVH PISGERALQL DATA SEQUENCE GHFVKRIKGY SLADSQHLFA VLQGHVTRLE NTVRWRWEAG DVAIWDNRAT DATA SEQUENCE QHYAVDDYGT QPRIVRRVTL AGEVPVGVDG QLSRTT 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.880 176.870 0.016 0.000 1.165 13 L CA 0.000 54.850 54.840 0.016 0.000 0.813 13 L CB 0.000 42.074 42.059 0.024 0.000 0.961 14 E N 3.257 123.465 120.200 0.013 0.000 2.014 14 E HA 0.680 5.030 4.350 0.000 0.000 0.275 14 E C -0.399 176.210 176.600 0.016 0.000 0.997 14 E CA -0.423 55.983 56.400 0.010 0.000 0.804 14 E CB 0.681 30.382 29.700 0.002 0.000 1.090 14 E HN 1.680 nan 8.360 nan 0.000 0.401 15 L N 0.384 121.623 121.223 0.026 0.000 2.475 15 L HA 0.416 4.756 4.340 0.000 0.000 0.250 15 L C 0.723 177.601 176.870 0.014 0.000 1.224 15 L CA -0.819 54.044 54.840 0.039 0.000 0.821 15 L CB 0.500 42.603 42.059 0.073 0.000 1.141 15 L HN 0.411 nan 8.230 nan 0.000 0.494 16 D N 0.176 120.596 120.400 0.034 0.000 2.468 16 D HA 0.315 4.955 4.640 0.000 0.000 0.218 16 D C -1.201 175.073 176.300 -0.043 0.000 1.155 16 D CA -0.038 53.965 54.000 0.006 0.000 0.924 16 D CB 0.288 41.157 40.800 0.115 0.000 1.029 16 D HN 0.250 nan 8.370 nan 0.000 0.515 17 V N 5.644 125.433 119.914 -0.209 0.000 2.334 17 V HA 0.242 4.362 4.120 0.000 0.000 0.281 17 V C -0.061 175.814 176.094 -0.365 0.000 1.016 17 V CA -0.754 61.431 62.300 -0.193 0.000 0.832 17 V CB 1.239 32.997 31.823 -0.108 0.000 0.999 17 V HN 0.480 nan 8.190 nan 0.000 0.439 18 H N 5.057 124.073 119.070 -0.090 0.000 2.673 18 H HA 0.307 4.863 4.556 0.000 0.000 0.293 18 H C -2.547 172.715 175.328 -0.111 0.000 1.065 18 H CA -2.126 53.879 56.048 -0.072 0.000 1.236 18 H CB 1.725 31.470 29.762 -0.028 0.000 1.389 18 H HN 0.406 nan 8.280 nan 0.000 0.481 19 P HA -0.131 nan 4.420 nan 0.000 0.261 19 P C 1.055 178.361 177.300 0.011 0.000 1.165 19 P CA 0.280 63.315 63.100 -0.108 0.000 0.759 19 P CB 1.178 32.838 31.700 -0.066 0.000 0.772 20 V N 2.378 122.318 119.914 0.043 0.000 2.492 20 V HA 0.123 4.243 4.120 0.000 0.000 0.241 20 V C 1.079 177.214 176.094 0.068 0.000 1.041 20 V CA 1.937 64.289 62.300 0.087 0.000 1.057 20 V CB -0.710 31.215 31.823 0.169 0.000 0.711 20 V HN 0.643 nan 8.190 nan 0.000 0.468 21 A N -0.489 122.379 122.820 0.080 0.000 2.387 21 A HA 0.688 5.008 4.320 0.000 0.000 0.303 21 A C 1.315 178.937 177.584 0.063 0.000 1.145 21 A CA 0.196 52.275 52.037 0.071 0.000 0.801 21 A CB 0.970 20.024 19.000 0.091 0.000 1.342 21 A HN 0.276 nan 8.150 nan 0.000 0.440 22 G N -0.663 108.168 108.800 0.052 0.000 2.450 22 G HA2 -0.116 3.844 3.960 0.000 0.000 0.220 22 G HA3 -0.116 3.844 3.960 0.000 0.000 0.220 22 G C 1.111 176.046 174.900 0.058 0.000 1.130 22 G CA 1.189 46.317 45.100 0.046 0.000 0.760 22 G HN 0.670 nan 8.290 nan 0.000 0.557 23 R N -1.471 119.070 120.500 0.068 0.000 2.541 23 R HA 0.508 4.848 4.340 0.000 0.000 0.332 23 R C -0.416 175.938 176.300 0.090 0.000 0.951 23 R CA -0.153 55.989 56.100 0.069 0.000 1.136 23 R CB 0.875 31.206 30.300 0.052 0.000 1.449 23 R HN 0.386 nan 8.270 nan 0.000 0.531 24 I N -1.503 119.134 120.570 0.111 0.000 2.842 24 I HA 0.553 4.723 4.170 0.000 0.000 0.296 24 I C -1.707 174.487 176.117 0.128 0.000 1.538 24 I CA -0.163 61.214 61.300 0.129 0.000 0.994 24 I CB 2.239 40.323 38.000 0.140 0.000 1.372 24 I HN 0.168 nan 8.210 nan 0.000 0.478 25 G N 4.229 113.084 108.800 0.091 0.000 2.907 25 G HA2 0.533 4.493 3.960 0.000 0.000 0.686 25 G HA3 0.533 4.493 3.960 0.000 0.000 0.686 25 G C -1.132 173.743 174.900 -0.042 0.000 1.115 25 G CA -0.263 44.870 45.100 0.054 0.000 0.760 25 G HN 1.763 nan 8.290 nan 0.000 0.620 26 A N 1.672 124.398 122.820 -0.155 0.000 2.459 26 A HA 0.804 5.124 4.320 0.000 0.000 0.296 26 A C -0.167 177.339 177.584 -0.129 0.000 1.039 26 A CA 0.091 51.980 52.037 -0.246 0.000 0.698 26 A CB 1.651 20.246 19.000 -0.676 0.000 1.261 26 A HN 1.172 nan 8.150 nan 0.000 0.405 27 E N 2.420 122.626 120.200 0.009 0.000 2.338 27 E HA 0.424 4.774 4.350 0.000 0.000 0.272 27 E C -0.907 175.639 176.600 -0.091 0.000 1.029 27 E CA -0.258 56.127 56.400 -0.024 0.000 0.872 27 E CB 0.555 30.329 29.700 0.123 0.000 1.015 27 E HN 0.565 nan 8.360 nan 0.000 0.417 28 I N 5.176 125.599 120.570 -0.245 0.000 2.328 28 I HA 0.291 4.461 4.170 0.000 0.000 0.287 28 I C 0.424 176.587 176.117 0.078 0.000 1.012 28 I CA -0.477 60.757 61.300 -0.111 0.000 1.195 28 I CB 1.180 39.009 38.000 -0.286 0.000 1.350 28 I HN 0.450 nan 8.210 nan 0.000 0.464 29 R N 2.913 123.506 120.500 0.155 0.000 2.549 29 R HA 0.532 4.872 4.340 0.000 0.000 0.259 29 R C 0.888 177.279 176.300 0.152 0.000 1.095 29 R CA 0.028 56.224 56.100 0.159 0.000 1.148 29 R CB 0.839 31.223 30.300 0.141 0.000 1.181 29 R HN 0.834 nan 8.270 nan 0.000 0.571 30 G N -0.135 108.739 108.800 0.123 0.000 2.273 30 G HA2 -0.219 3.741 3.960 0.000 0.000 0.280 30 G HA3 -0.219 3.741 3.960 0.000 0.000 0.280 30 G C -0.607 174.347 174.900 0.089 0.000 1.047 30 G CA 0.274 45.429 45.100 0.092 0.000 0.869 30 G HN 0.294 nan 8.290 nan 0.000 0.502 31 V N 0.189 120.170 119.914 0.111 0.000 2.532 31 V HA 0.424 4.544 4.120 0.000 0.000 0.294 31 V C 0.212 176.310 176.094 0.006 0.000 1.036 31 V CA -0.594 61.746 62.300 0.066 0.000 0.876 31 V CB 1.851 33.742 31.823 0.114 0.000 1.012 31 V HN 0.634 nan 8.190 nan 0.000 0.432 32 K N 6.297 126.668 120.400 -0.050 0.000 2.285 32 K HA 0.596 4.916 4.320 0.000 0.000 0.286 32 K C -0.691 175.811 176.600 -0.163 0.000 1.072 32 K CA -0.386 55.835 56.287 -0.111 0.000 0.913 32 K CB 0.928 33.284 32.500 -0.239 0.000 1.067 32 K HN 0.590 nan 8.250 nan 0.000 0.479 33 L N 3.549 124.663 121.223 -0.182 0.000 2.410 33 L HA 0.169 4.509 4.340 0.000 0.000 0.273 33 L C -0.204 176.630 176.870 -0.061 0.000 1.152 33 L CA 0.092 54.726 54.840 -0.344 0.000 0.855 33 L CB 1.019 42.581 42.059 -0.828 0.000 1.129 33 L HN 0.880 nan 8.230 nan 0.000 0.463 34 S N 2.310 118.054 115.700 0.073 0.000 2.656 34 S HA 0.399 4.869 4.470 0.000 0.000 0.273 34 S C -2.310 172.427 174.600 0.228 0.000 1.168 34 S CA -0.687 57.589 58.200 0.126 0.000 0.817 34 S CB 2.073 65.293 63.200 0.034 0.000 1.146 34 S HN 0.351 nan 8.310 nan 0.000 0.475 35 P HA 0.200 nan 4.420 nan 0.000 0.245 35 P C -0.469 176.860 177.300 0.048 0.000 1.212 35 P CA 0.550 63.707 63.100 0.095 0.000 0.774 35 P CB -0.057 31.682 31.700 0.065 0.000 0.999 36 D N -0.545 119.886 120.400 0.052 0.000 2.670 36 D HA 0.177 4.817 4.640 0.000 0.000 0.255 36 D C 0.212 176.526 176.300 0.023 0.000 1.286 36 D CA -0.040 53.974 54.000 0.023 0.000 0.830 36 D CB 0.329 41.136 40.800 0.011 0.000 1.065 36 D HN 0.171 nan 8.370 nan 0.000 0.486 37 L N 1.399 122.646 121.223 0.040 0.000 2.399 37 L HA 0.252 4.592 4.340 0.000 0.000 0.265 37 L C 0.801 177.677 176.870 0.010 0.000 1.089 37 L CA -0.735 54.125 54.840 0.033 0.000 0.802 37 L CB 0.955 43.056 42.059 0.070 0.000 1.180 37 L HN -0.027 nan 8.230 nan 0.000 0.454 38 D N 1.281 121.686 120.400 0.009 0.000 2.229 38 D HA 0.203 4.843 4.640 0.000 0.000 0.249 38 D C 0.783 177.081 176.300 -0.003 0.000 1.027 38 D CA -0.344 53.656 54.000 -0.000 0.000 0.923 38 D CB 1.771 42.573 40.800 0.002 0.000 1.174 38 D HN 0.581 nan 8.370 nan 0.000 0.443 39 A N 1.807 124.621 122.820 -0.011 0.000 2.117 39 A HA -0.196 4.125 4.320 0.000 0.000 0.224 39 A C 2.006 179.587 177.584 -0.005 0.000 1.167 39 A CA 2.545 54.574 52.037 -0.014 0.000 0.664 39 A CB -0.755 18.235 19.000 -0.016 0.000 0.811 39 A HN 0.745 nan 8.150 nan 0.000 0.470 40 A N -1.775 121.047 122.820 0.003 0.000 1.878 40 A HA 0.073 4.393 4.320 0.000 0.000 0.213 40 A C 2.272 179.868 177.584 0.020 0.000 1.192 40 A CA 1.872 53.914 52.037 0.009 0.000 0.619 40 A CB -1.061 17.945 19.000 0.010 0.000 0.837 40 A HN 0.403 nan 8.150 nan 0.000 0.446 41 T N 0.264 114.834 114.554 0.026 0.000 2.684 41 T HA -0.155 4.195 4.350 0.000 0.000 0.267 41 T C 1.896 176.628 174.700 0.053 0.000 1.036 41 T CA 1.828 63.956 62.100 0.046 0.000 1.148 41 T CB -0.544 68.354 68.868 0.049 0.000 0.863 41 T HN 0.136 nan 8.240 nan 0.000 0.436 42 V N 1.729 121.660 119.914 0.029 0.000 2.332 42 V HA -0.185 3.935 4.120 0.000 0.000 0.248 42 V C 2.597 178.696 176.094 0.008 0.000 1.055 42 V CA 1.948 64.252 62.300 0.007 0.000 1.038 42 V CB -0.615 31.181 31.823 -0.045 0.000 0.651 42 V HN 0.570 nan 8.190 nan 0.000 0.450 43 E N 0.625 120.829 120.200 0.006 0.000 2.072 43 E HA -0.187 4.163 4.350 0.000 0.000 0.190 43 E C 2.253 178.865 176.600 0.020 0.000 0.982 43 E CA 1.351 57.754 56.400 0.005 0.000 0.803 43 E CB -0.133 29.566 29.700 -0.002 0.000 0.755 43 E HN 0.516 nan 8.360 nan 0.000 0.453 44 A N 1.678 124.517 122.820 0.032 0.000 1.908 44 A HA -0.172 4.148 4.320 0.000 0.000 0.218 44 A C 2.283 179.907 177.584 0.066 0.000 1.181 44 A CA 1.407 53.469 52.037 0.042 0.000 0.627 44 A CB -0.737 18.291 19.000 0.048 0.000 0.818 44 A HN 0.351 nan 8.150 nan 0.000 0.445 45 I N -0.485 120.143 120.570 0.096 0.000 2.151 45 I HA -0.319 3.851 4.170 0.000 0.000 0.243 45 I C 2.725 178.899 176.117 0.095 0.000 1.080 45 I CA 1.481 62.870 61.300 0.148 0.000 1.339 45 I CB -0.266 37.860 38.000 0.210 0.000 1.039 45 I HN 0.394 nan 8.210 nan 0.000 0.409 46 Q N 0.076 119.907 119.800 0.052 0.000 2.224 46 Q HA -0.123 4.217 4.340 0.000 0.000 0.203 46 Q C 2.319 178.329 176.000 0.017 0.000 0.970 46 Q CA 1.623 57.442 55.803 0.027 0.000 0.865 46 Q CB -0.165 28.576 28.738 0.005 0.000 0.922 46 Q HN 0.591 nan 8.270 nan 0.000 0.445 47 A N 0.761 123.588 122.820 0.011 0.000 1.903 47 A HA 0.110 4.430 4.320 0.000 0.000 0.213 47 A C 2.341 179.908 177.584 -0.027 0.000 1.185 47 A CA 1.223 53.250 52.037 -0.016 0.000 0.628 47 A CB -0.532 18.456 19.000 -0.021 0.000 0.830 47 A HN 0.318 nan 8.150 nan 0.000 0.446 48 A N 0.000 122.831 122.820 0.017 0.000 1.903 48 A HA -0.173 4.147 4.320 0.000 0.000 0.219 48 A C 2.153 179.759 177.584 0.037 0.000 1.191 48 A CA 1.959 54.037 52.037 0.069 0.000 0.638 48 A CB -0.738 18.325 19.000 0.106 0.000 0.823 48 A HN 0.765 nan 8.150 nan 0.000 0.451 49 L N -0.230 121.004 121.223 0.018 0.000 2.046 49 L HA -0.107 4.233 4.340 0.000 0.000 0.208 49 L C 2.355 179.220 176.870 -0.007 0.000 1.077 49 L CA 2.000 56.840 54.840 0.001 0.000 0.747 49 L CB -0.389 41.680 42.059 0.018 0.000 0.896 49 L HN 0.152 nan 8.230 nan 0.000 0.432 50 V N -0.289 119.609 119.914 -0.027 0.000 2.453 50 V HA -0.202 3.918 4.120 0.000 0.000 0.247 50 V C 2.745 178.756 176.094 -0.139 0.000 1.048 50 V CA 1.929 64.186 62.300 -0.071 0.000 1.049 50 V CB -0.724 31.045 31.823 -0.089 0.000 0.672 50 V HN 0.473 nan 8.190 nan 0.000 0.457 51 R N -0.761 119.626 120.500 -0.188 0.000 2.057 51 R HA -0.080 4.260 4.340 0.000 0.000 0.229 51 R C 2.133 178.230 176.300 -0.339 0.000 1.136 51 R CA 1.298 57.197 56.100 -0.335 0.000 0.952 51 R CB -0.092 29.897 30.300 -0.519 0.000 0.848 51 R HN 0.565 nan 8.270 nan 0.000 0.430 52 H N -0.314 118.721 119.070 -0.060 0.000 2.551 52 H HA 0.184 4.740 4.556 0.000 0.000 0.271 52 H C 0.559 175.847 175.328 -0.067 0.000 0.984 52 H CA 0.298 56.309 56.048 -0.062 0.000 1.164 52 H CB 0.938 30.648 29.762 -0.087 0.000 1.437 52 H HN 0.081 nan 8.280 nan 0.000 0.550 53 K N -0.513 119.905 120.400 0.031 0.000 3.658 53 K HA -0.165 4.155 4.320 0.000 0.000 0.372 53 K C 0.012 176.603 176.600 -0.014 0.000 0.598 53 K CA 1.216 57.530 56.287 0.046 0.000 1.635 53 K CB -1.036 31.517 32.500 0.088 0.000 1.178 53 K HN 0.230 nan 8.250 nan 0.000 0.470 54 V N 0.739 120.551 119.914 -0.170 0.000 2.932 54 V HA 0.730 4.850 4.120 0.000 0.000 0.307 54 V C -1.488 174.149 176.094 -0.763 0.000 1.147 54 V CA -0.542 61.448 62.300 -0.517 0.000 0.951 54 V CB 1.755 33.024 31.823 -0.923 0.000 1.031 54 V HN 0.289 nan 8.190 nan 0.000 0.426 55 I N 2.336 122.326 120.570 -0.967 0.000 2.730 55 I HA 0.751 4.922 4.170 0.000 0.000 0.298 55 I C -1.703 173.597 176.117 -1.361 0.000 1.089 55 I CA -0.631 60.089 61.300 -0.967 0.000 1.041 55 I CB 2.334 40.009 38.000 -0.542 0.000 1.235 55 I HN 0.428 nan 8.210 nan 0.000 0.423 56 F N 3.987 123.398 119.950 -0.898 0.000 2.551 56 F HA 0.668 5.195 4.527 0.000 0.000 0.316 56 F C -0.925 174.307 175.800 -0.948 0.000 1.089 56 F CA -0.680 56.720 58.000 -1.001 0.000 0.915 56 F CB 2.034 40.155 39.000 -1.466 0.000 1.186 56 F HN 0.247 nan 8.300 nan 0.000 0.456 57 F N 1.382 121.270 119.950 -0.103 0.000 2.499 57 F HA 0.731 5.258 4.527 0.000 0.000 0.333 57 F C 0.504 176.338 175.800 0.057 0.000 1.138 57 F CA -0.926 57.063 58.000 -0.018 0.000 0.945 57 F CB 0.786 39.750 39.000 -0.060 0.000 1.181 57 F HN 0.607 nan 8.300 nan 0.000 0.435 58 R N 0.931 121.585 120.500 0.257 0.000 2.652 58 R HA 0.585 4.925 4.340 0.000 0.000 0.271 58 R C 1.189 177.608 176.300 0.198 0.000 1.129 58 R CA -0.338 55.915 56.100 0.255 0.000 1.200 58 R CB -0.610 29.833 30.300 0.239 0.000 1.146 58 R HN 1.500 nan 8.270 nan 0.000 0.581 59 G N 0.633 109.533 108.800 0.167 0.000 2.424 59 G HA2 -0.221 3.739 3.960 0.000 0.000 0.290 59 G HA3 -0.221 3.739 3.960 0.000 0.000 0.290 59 G C 0.100 175.076 174.900 0.126 0.000 0.912 59 G CA 0.734 45.912 45.100 0.129 0.000 1.142 59 G HN 0.655 nan 8.290 nan 0.000 0.501 60 Q N 0.137 119.988 119.800 0.085 0.000 2.936 60 Q HA 0.146 4.486 4.340 0.000 0.000 0.383 60 Q C 1.584 177.442 176.000 -0.236 0.000 1.167 60 Q CA 0.585 56.360 55.803 -0.046 0.000 1.038 60 Q CB 0.023 28.702 28.738 -0.098 0.000 1.409 60 Q HN 0.635 nan 8.270 nan 0.000 0.448 61 T N -3.110 111.396 114.554 -0.080 0.000 3.113 61 T HA -0.071 4.279 4.350 0.000 0.000 0.256 61 T C 1.414 176.046 174.700 -0.114 0.000 1.131 61 T CA 0.574 62.632 62.100 -0.070 0.000 1.074 61 T CB -0.226 68.652 68.868 0.017 0.000 0.944 61 T HN 0.526 nan 8.240 nan 0.000 0.516 62 H N -0.197 118.874 119.070 0.002 0.000 2.547 62 H HA 0.265 4.821 4.556 0.000 0.000 0.272 62 H C 0.646 175.967 175.328 -0.011 0.000 0.989 62 H CA -0.413 55.633 56.048 -0.004 0.000 1.214 62 H CB -0.329 29.426 29.762 -0.011 0.000 1.389 62 H HN 0.257 nan 8.280 nan 0.000 0.577 63 L N 3.122 123.903 121.223 -0.737 0.000 2.418 63 L HA 0.218 4.558 4.340 0.000 0.000 0.265 63 L C -0.237 176.542 176.870 -0.151 0.000 1.143 63 L CA 0.264 54.862 54.840 -0.403 0.000 0.809 63 L CB 1.309 43.083 42.059 -0.476 0.000 1.124 63 L HN 0.585 nan 8.230 nan 0.000 0.456 64 D N -0.925 119.438 120.400 -0.062 0.000 2.759 64 D HA 0.243 4.883 4.640 0.000 0.000 0.321 64 D C 0.049 176.343 176.300 -0.009 0.000 1.267 64 D CA -0.496 53.486 54.000 -0.030 0.000 0.933 64 D CB 0.453 41.247 40.800 -0.011 0.000 1.431 64 D HN 0.353 nan 8.370 nan 0.000 0.504 65 D N -0.740 119.659 120.400 -0.002 0.000 2.158 65 D HA -0.161 4.479 4.640 0.000 0.000 0.197 65 D C 1.529 177.841 176.300 0.019 0.000 0.995 65 D CA 1.662 55.667 54.000 0.008 0.000 0.846 65 D CB 0.040 40.845 40.800 0.008 0.000 0.941 65 D HN 0.387 nan 8.370 nan 0.000 0.456 66 Q N -0.048 119.765 119.800 0.021 0.000 2.165 66 Q HA 0.002 4.342 4.340 0.000 0.000 0.197 66 Q C 2.354 178.380 176.000 0.043 0.000 0.952 66 Q CA 0.997 56.817 55.803 0.029 0.000 0.848 66 Q CB -0.109 28.643 28.738 0.024 0.000 0.931 66 Q HN 0.241 nan 8.270 nan 0.000 0.470 67 S N 0.731 116.460 115.700 0.048 0.000 2.353 67 S HA -0.302 4.168 4.470 0.000 0.000 0.222 67 S C 1.954 176.618 174.600 0.105 0.000 1.035 67 S CA 1.257 59.503 58.200 0.077 0.000 1.025 67 S CB -0.564 62.688 63.200 0.087 0.000 0.902 67 S HN 0.326 nan 8.310 nan 0.000 0.440 68 Q N 1.133 120.973 119.800 0.067 0.000 2.082 68 Q HA -0.276 4.064 4.340 0.000 0.000 0.211 68 Q C 2.333 178.414 176.000 0.135 0.000 1.002 68 Q CA 2.155 58.017 55.803 0.098 0.000 0.868 68 Q CB -0.248 28.517 28.738 0.046 0.000 0.931 68 Q HN 0.765 nan 8.270 nan 0.000 0.414 69 E N -1.573 118.674 120.200 0.077 0.000 2.072 69 E HA -0.137 4.213 4.350 0.000 0.000 0.191 69 E C 1.777 178.402 176.600 0.041 0.000 0.985 69 E CA 1.021 57.452 56.400 0.051 0.000 0.801 69 E CB -0.175 29.544 29.700 0.031 0.000 0.750 69 E HN 0.514 nan 8.360 nan 0.000 0.452 70 G N -0.023 108.810 108.800 0.056 0.000 2.430 70 G HA2 -0.235 3.725 3.960 0.000 0.000 0.216 70 G HA3 -0.235 3.725 3.960 0.000 0.000 0.216 70 G C 1.294 176.219 174.900 0.042 0.000 1.146 70 G CA 0.279 45.400 45.100 0.036 0.000 0.793 70 G HN 0.346 nan 8.290 nan 0.000 0.537 71 F N 2.478 122.413 119.950 -0.027 0.000 2.216 71 F HA 0.123 4.650 4.527 0.000 0.000 0.300 71 F C 2.619 178.388 175.800 -0.051 0.000 1.085 71 F CA 1.193 59.167 58.000 -0.043 0.000 1.326 71 F CB -0.075 38.892 39.000 -0.055 0.000 1.027 71 F HN 0.201 nan 8.300 nan 0.000 0.497 72 A N 0.716 123.474 122.820 -0.104 0.000 1.902 72 A HA -0.162 4.158 4.320 0.000 0.000 0.217 72 A C 2.266 179.681 177.584 -0.282 0.000 1.181 72 A CA 2.417 54.330 52.037 -0.207 0.000 0.623 72 A CB -1.385 17.598 19.000 -0.029 0.000 0.818 72 A HN 0.437 nan 8.150 nan 0.000 0.443 73 K N -0.105 120.181 120.400 -0.190 0.000 2.432 73 K HA 0.345 4.665 4.320 0.000 0.000 0.196 73 K C 1.584 178.078 176.600 -0.177 0.000 1.038 73 K CA 1.004 57.208 56.287 -0.139 0.000 0.986 73 K CB -0.925 31.527 32.500 -0.079 0.000 0.782 73 K HN 0.530 nan 8.250 nan 0.000 0.485 74 L N -0.257 120.805 121.223 -0.269 0.000 2.551 74 L HA 0.090 4.430 4.340 0.000 0.000 0.228 74 L C 1.406 178.109 176.870 -0.280 0.000 1.153 74 L CA 0.687 55.366 54.840 -0.268 0.000 0.851 74 L CB -0.008 41.844 42.059 -0.345 0.000 0.959 74 L HN 0.286 nan 8.230 nan 0.000 0.451 75 L N -1.808 119.233 121.223 -0.304 0.000 2.966 75 L HA 0.455 4.795 4.340 0.000 0.000 0.262 75 L C 0.721 177.500 176.870 -0.152 0.000 1.165 75 L CA -0.033 54.668 54.840 -0.232 0.000 0.978 75 L CB 0.840 42.731 42.059 -0.279 0.000 1.337 75 L HN 0.157 nan 8.230 nan 0.000 0.563 76 G N -0.645 108.073 108.800 -0.137 0.000 2.333 76 G HA2 0.369 4.329 3.960 0.000 0.000 0.288 76 G HA3 0.369 4.329 3.960 0.000 0.000 0.288 76 G C -1.545 173.305 174.900 -0.083 0.000 1.286 76 G CA -0.175 44.868 45.100 -0.095 0.000 0.865 76 G HN -0.155 nan 8.290 nan 0.000 0.506 77 E N 0.819 120.980 120.200 -0.065 0.000 2.105 77 E HA 0.664 5.014 4.350 0.000 0.000 0.285 77 E C -2.330 174.242 176.600 -0.046 0.000 1.055 77 E CA -1.504 54.865 56.400 -0.051 0.000 0.843 77 E CB 0.092 29.768 29.700 -0.040 0.000 1.067 77 E HN 0.450 nan 8.360 nan 0.000 0.398 78 P HA 0.278 nan 4.420 nan 0.000 0.266 78 P C -0.375 176.916 177.300 -0.014 0.000 1.180 78 P CA 0.614 63.697 63.100 -0.027 0.000 0.765 78 P CB 0.872 32.561 31.700 -0.018 0.000 0.806 79 V N 0.559 120.470 119.914 -0.004 0.000 2.888 79 V HA 0.647 4.768 4.120 0.000 0.000 0.309 79 V C 0.655 176.766 176.094 0.028 0.000 1.114 79 V CA -0.330 61.972 62.300 0.004 0.000 0.940 79 V CB 1.842 33.658 31.823 -0.012 0.000 1.021 79 V HN 0.580 nan 8.190 nan 0.000 0.426 80 A N 2.578 125.423 122.820 0.043 0.000 2.028 80 A HA 0.479 4.799 4.320 0.000 0.000 0.213 80 A C 0.945 178.620 177.584 0.152 0.000 1.486 80 A CA 1.970 54.056 52.037 0.083 0.000 0.597 80 A CB -0.260 18.787 19.000 0.077 0.000 1.089 80 A HN 1.428 nan 8.150 nan 0.000 0.489 94 L N 3.747 125.006 121.223 0.059 0.000 2.307 94 L HA 0.648 4.988 4.340 0.000 0.000 0.282 94 L C -0.237 176.665 176.870 0.053 0.000 1.051 94 L CA 0.437 55.310 54.840 0.056 0.000 0.804 94 L CB 1.521 43.631 42.059 0.085 0.000 1.197 94 L HN 0.822 nan 8.230 nan 0.000 0.431 95 Q N 4.688 124.508 119.800 0.033 0.000 2.271 95 Q HA 0.573 4.913 4.340 0.000 0.000 0.258 95 Q C -1.850 174.176 176.000 0.043 0.000 0.936 95 Q CA -0.567 55.254 55.803 0.030 0.000 0.909 95 Q CB 1.274 30.020 28.738 0.013 0.000 1.253 95 Q HN 0.794 nan 8.270 nan 0.000 0.440 96 L N 3.961 125.217 121.223 0.054 0.000 2.325 96 L HA 0.562 4.902 4.340 0.000 0.000 0.281 96 L C -0.763 176.133 176.870 0.043 0.000 1.004 96 L CA -0.557 54.331 54.840 0.079 0.000 0.823 96 L CB 1.651 43.793 42.059 0.138 0.000 1.236 96 L HN 0.792 nan 8.230 nan 0.000 0.415 103 R N -0.112 120.419 120.500 0.051 0.000 2.538 103 R HA 0.731 5.071 4.340 0.000 0.000 0.292 103 R C -1.096 175.117 176.300 -0.144 0.000 1.008 103 R CA 0.136 56.228 56.100 -0.013 0.000 0.896 103 R CB 1.802 32.071 30.300 -0.052 0.000 1.187 103 R HN 0.116 nan 8.270 nan 0.000 0.440 104 A N 3.115 125.766 122.820 -0.281 0.000 3.117 104 A HA 0.042 4.362 4.320 0.000 0.000 0.255 104 A C -0.033 177.170 177.584 -0.635 0.000 1.583 104 A CA -0.513 51.179 52.037 -0.574 0.000 1.234 104 A CB -0.646 17.763 19.000 -0.986 0.000 1.076 104 A HN 0.706 nan 8.150 nan 0.000 0.653 105 N N 0.405 118.700 118.700 -0.676 0.000 3.245 105 N HA 0.165 4.905 4.740 0.000 0.000 0.296 105 N C -0.916 173.823 175.510 -1.285 0.000 1.254 105 N CA 0.079 52.361 53.050 -1.280 0.000 1.190 105 N CB 0.035 37.958 38.487 -0.941 0.000 1.460 105 N HN 0.056 nan 8.380 nan 0.000 0.538 106 S N 0.049 115.137 115.700 -1.019 0.000 2.537 106 S HA 0.269 4.739 4.470 0.000 0.000 0.270 106 S C -1.115 173.290 174.600 -0.325 0.000 1.142 106 S CA -0.901 56.947 58.200 -0.587 0.000 0.870 106 S CB 0.667 63.489 63.200 -0.631 0.000 1.112 106 S HN 0.402 nan 8.310 nan 0.000 0.466 107 W N 5.450 126.755 121.300 0.008 0.000 2.565 107 W HA 0.287 4.947 4.660 0.000 0.000 0.325 107 W C 1.051 177.544 176.519 -0.044 0.000 1.408 107 W CA 0.334 57.670 57.345 -0.015 0.000 1.350 107 W CB 0.162 29.639 29.460 0.028 0.000 1.426 107 W HN 0.614 nan 8.180 nan 0.000 0.538 108 H N 0.385 119.389 119.070 -0.110 0.000 2.985 108 H HA 0.569 5.125 4.556 0.000 0.000 0.360 108 H C -1.098 174.162 175.328 -0.114 0.000 1.221 108 H CA -1.183 54.794 56.048 -0.119 0.000 1.121 108 H CB 1.224 30.817 29.762 -0.282 0.000 1.854 108 H HN -0.021 nan 8.280 nan 0.000 0.551 109 T N 2.306 116.955 114.554 0.159 0.000 2.767 109 T HA 0.113 4.463 4.350 0.000 0.000 0.284 109 T C -0.322 174.639 174.700 0.436 0.000 0.973 109 T CA -0.681 61.533 62.100 0.190 0.000 0.996 109 T CB 0.608 69.483 68.868 0.011 0.000 0.927 109 T HN 0.412 nan 8.240 nan 0.000 0.456 110 D N 2.410 123.170 120.400 0.599 0.000 2.533 110 D HA 0.016 4.656 4.640 0.000 0.000 0.236 110 D C 1.005 177.383 176.300 0.130 0.000 1.137 110 D CA 0.470 54.840 54.000 0.616 0.000 0.867 110 D CB 0.485 41.675 40.800 0.651 0.000 1.170 110 D HN 0.499 nan 8.370 nan 0.000 0.474 111 V N 2.066 121.891 119.914 -0.149 0.000 5.117 111 V HA -0.308 3.812 4.120 0.000 0.000 0.285 111 V C 1.813 177.358 176.094 -0.915 0.000 0.490 111 V CA 1.730 63.470 62.300 -0.934 0.000 0.728 111 V CB -2.724 28.681 31.823 -0.695 0.000 0.597 111 V HN 0.824 nan 8.190 nan 0.000 1.265 112 T N -2.596 111.584 114.554 -0.623 0.000 3.160 112 T HA 0.039 4.389 4.350 0.000 0.000 0.257 112 T C 1.074 175.780 174.700 0.010 0.000 1.147 112 T CA 1.038 62.920 62.100 -0.363 0.000 1.064 112 T CB -0.443 68.233 68.868 -0.320 0.000 0.949 112 T HN 0.968 nan 8.240 nan 0.000 0.526 113 F N 2.255 122.162 119.950 -0.071 0.000 2.699 113 F HA 0.401 4.928 4.527 0.000 0.000 0.298 113 F C 0.566 176.402 175.800 0.061 0.000 1.154 113 F CA -1.250 56.767 58.000 0.030 0.000 1.457 113 F CB -1.302 37.611 39.000 -0.144 0.000 1.106 113 F HN 0.174 nan 8.300 nan 0.000 0.585 114 V N -2.042 117.805 119.914 -0.112 0.000 3.211 114 V HA 0.846 4.966 4.120 0.000 0.000 0.319 114 V C 1.079 177.277 176.094 0.174 0.000 1.096 114 V CA -0.113 62.226 62.300 0.064 0.000 1.029 114 V CB 0.710 32.457 31.823 -0.126 0.000 1.137 114 V HN 0.154 nan 8.190 nan 0.000 0.453 115 E N 0.906 121.180 120.200 0.123 0.000 2.060 115 E HA 0.365 4.715 4.350 0.000 0.000 0.189 115 E C 1.495 178.138 176.600 0.072 0.000 0.974 115 E CA 0.893 57.345 56.400 0.086 0.000 0.808 115 E CB -0.512 29.208 29.700 0.033 0.000 0.768 115 E HN 1.736 nan 8.360 nan 0.000 0.453 116 A N 1.214 124.029 122.820 -0.008 0.000 3.000 116 A HA 0.568 4.888 4.320 0.000 0.000 0.315 116 A C 0.018 177.531 177.584 -0.119 0.000 1.434 116 A CA -0.660 51.307 52.037 -0.118 0.000 1.108 116 A CB -1.193 17.758 19.000 -0.081 0.000 1.171 116 A HN 0.518 nan 8.150 nan 0.000 0.524 117 Y N -0.391 119.872 120.300 -0.062 0.000 2.314 117 Y HA 0.594 5.144 4.550 0.000 0.000 0.334 117 Y C -2.630 173.219 175.900 -0.086 0.000 1.266 117 Y CA -3.681 54.341 58.100 -0.131 0.000 1.391 117 Y CB -0.750 37.607 38.460 -0.171 0.000 1.306 117 Y HN 0.261 nan 8.280 nan 0.000 0.558 118 P HA -0.097 nan 4.420 nan 0.000 0.264 118 P C -0.042 177.333 177.300 0.125 0.000 1.173 118 P CA 0.612 63.775 63.100 0.105 0.000 0.761 118 P CB 0.570 32.345 31.700 0.126 0.000 0.794 119 K N 2.459 122.866 120.400 0.010 0.000 2.365 119 K HA 0.343 4.663 4.320 0.000 0.000 0.197 119 K C 0.402 177.021 176.600 0.033 0.000 1.042 119 K CA 0.303 56.590 56.287 -0.000 0.000 0.987 119 K CB 0.344 32.804 32.500 -0.066 0.000 0.779 119 K HN 0.388 nan 8.250 nan 0.000 0.484 120 A N 0.156 122.968 122.820 -0.014 0.000 2.597 120 A HA 0.585 4.905 4.320 0.000 0.000 0.292 120 A C -1.423 175.993 177.584 -0.279 0.000 1.057 120 A CA -0.861 51.099 52.037 -0.128 0.000 0.674 120 A CB 1.762 20.694 19.000 -0.112 0.000 1.278 120 A HN 0.074 nan 8.150 nan 0.000 0.416 121 S N -0.324 114.974 115.700 -0.670 0.000 2.548 121 S HA 0.786 5.257 4.470 0.000 0.000 0.286 121 S C -1.012 173.147 174.600 -0.735 0.000 1.098 121 S CA -0.352 57.386 58.200 -0.770 0.000 0.930 121 S CB 1.289 63.746 63.200 -1.239 0.000 1.070 121 S HN 0.587 nan 8.310 nan 0.000 0.480 122 I N 2.536 122.880 120.570 -0.376 0.000 2.447 122 I HA 0.490 4.660 4.170 0.000 0.000 0.287 122 I C -1.428 174.656 176.117 -0.056 0.000 1.023 122 I CA -0.644 60.566 61.300 -0.150 0.000 1.083 122 I CB 1.686 39.709 38.000 0.038 0.000 1.245 122 I HN 0.316 nan 8.210 nan 0.000 0.434 123 L N 7.124 128.387 121.223 0.066 0.000 2.381 123 L HA 0.590 4.930 4.340 0.000 0.000 0.274 123 L C -0.624 176.349 176.870 0.172 0.000 0.988 123 L CA -0.256 54.685 54.840 0.169 0.000 0.824 123 L CB 1.571 43.891 42.059 0.436 0.000 1.263 123 L HN 0.608 nan 8.230 nan 0.000 0.410 124 R N 2.520 123.044 120.500 0.041 0.000 2.589 124 R HA 0.609 4.949 4.340 0.000 0.000 0.293 124 R C -0.942 175.285 176.300 -0.122 0.000 0.963 124 R CA -0.478 55.637 56.100 0.025 0.000 0.905 124 R CB 1.844 32.146 30.300 0.003 0.000 1.144 124 R HN 0.667 nan 8.270 nan 0.000 0.459 125 S N 2.464 118.097 115.700 -0.111 0.000 2.416 125 S HA 0.197 4.667 4.470 0.000 0.000 0.287 125 S C 0.622 175.181 174.600 -0.069 0.000 1.139 125 S CA -0.704 57.383 58.200 -0.188 0.000 1.058 125 S CB 1.004 64.221 63.200 0.028 0.000 0.967 125 S HN 0.488 nan 8.310 nan 0.000 0.495 126 V N 5.490 125.343 119.914 -0.102 0.000 2.521 126 V HA 0.205 4.325 4.120 0.000 0.000 0.239 126 V C 0.149 176.212 176.094 -0.052 0.000 1.053 126 V CA 0.559 62.823 62.300 -0.060 0.000 1.073 126 V CB 0.224 32.012 31.823 -0.059 0.000 0.746 126 V HN 0.695 nan 8.190 nan 0.000 0.476 127 V N 0.651 120.517 119.914 -0.080 0.000 2.487 127 V HA 0.829 4.949 4.120 0.000 0.000 0.298 127 V C -0.301 175.729 176.094 -0.106 0.000 1.028 127 V CA -0.604 61.653 62.300 -0.072 0.000 0.860 127 V CB 1.203 32.985 31.823 -0.068 0.000 0.991 127 V HN 0.311 nan 8.190 nan 0.000 0.427 128 A N 6.311 129.094 122.820 -0.062 0.000 2.273 128 A HA 0.878 5.198 4.320 0.000 0.000 0.315 128 A C -2.557 174.995 177.584 -0.054 0.000 1.256 128 A CA -1.651 50.357 52.037 -0.049 0.000 0.851 128 A CB 0.607 19.640 19.000 0.054 0.000 1.172 128 A HN 0.669 nan 8.150 nan 0.000 0.508 129 P HA 0.189 nan 4.420 nan 0.000 0.267 129 P C 1.031 178.325 177.300 -0.011 0.000 1.200 129 P CA 0.441 63.497 63.100 -0.074 0.000 0.772 129 P CB 0.895 32.511 31.700 -0.139 0.000 0.855 130 A N 2.231 125.054 122.820 0.005 0.000 1.930 130 A HA -0.002 4.318 4.320 0.000 0.000 0.217 130 A C 0.812 178.405 177.584 0.015 0.000 1.175 130 A CA 1.628 53.671 52.037 0.010 0.000 0.627 130 A CB -0.669 18.337 19.000 0.011 0.000 0.815 130 A HN 0.634 nan 8.150 nan 0.000 0.443 131 S N -2.688 113.031 115.700 0.032 0.000 2.541 131 S HA 0.660 5.130 4.470 0.000 0.000 0.280 131 S C 0.054 174.706 174.600 0.086 0.000 1.112 131 S CA -0.101 58.124 58.200 0.041 0.000 0.925 131 S CB 1.360 64.579 63.200 0.032 0.000 1.067 131 S HN 2.124 nan 8.310 nan 0.000 0.479 132 G N 0.734 109.590 108.800 0.093 0.000 2.698 132 G HA2 0.376 4.336 3.960 0.000 0.000 0.225 132 G HA3 0.376 4.336 3.960 0.000 0.000 0.225 132 G C 0.623 175.636 174.900 0.188 0.000 1.345 132 G CA 0.324 45.524 45.100 0.167 0.000 0.871 132 G HN 2.526 nan 8.290 nan 0.000 0.540 133 G N -1.282 107.711 108.800 0.323 0.000 2.157 133 G HA2 -0.044 3.916 3.960 0.000 0.000 0.239 133 G HA3 -0.044 3.916 3.960 0.000 0.000 0.239 133 G C 0.159 175.231 174.900 0.288 0.000 0.982 133 G CA 1.173 46.393 45.100 0.200 0.000 0.650 133 G HN 1.265 nan 8.290 nan 0.000 0.527 134 D N 0.396 120.965 120.400 0.283 0.000 2.384 134 D HA 0.601 5.241 4.640 0.000 0.000 0.244 134 D C 0.735 177.213 176.300 0.297 0.000 1.251 134 D CA 0.797 54.973 54.000 0.293 0.000 0.961 134 D CB 0.648 41.521 40.800 0.121 0.000 1.116 134 D HN 0.107 nan 8.370 nan 0.000 0.484 135 T N -0.367 114.333 114.554 0.243 0.000 2.906 135 T HA 0.592 4.942 4.350 0.000 0.000 0.295 135 T C -0.850 173.706 174.700 -0.240 0.000 1.061 135 T CA -0.644 61.435 62.100 -0.036 0.000 1.000 135 T CB 1.648 70.620 68.868 0.174 0.000 1.103 135 T HN 0.033 nan 8.240 nan 0.000 0.486 136 V N 1.913 121.505 119.914 -0.536 0.000 2.709 136 V HA 0.584 4.704 4.120 0.000 0.000 0.308 136 V C -1.075 174.728 176.094 -0.485 0.000 1.062 136 V CA -1.006 61.131 62.300 -0.272 0.000 0.901 136 V CB 2.159 33.876 31.823 -0.176 0.000 1.003 136 V HN 0.777 nan 8.190 nan 0.000 0.425 137 W N 1.830 123.240 121.300 0.184 0.000 2.689 137 W HA 0.826 5.486 4.660 0.000 0.000 0.340 137 W C -0.201 176.502 176.519 0.307 0.000 1.060 137 W CA -0.783 56.683 57.345 0.201 0.000 1.218 137 W CB 2.512 32.021 29.460 0.081 0.000 1.410 137 W HN 0.663 nan 8.180 nan 0.000 0.528 138 A N 2.826 125.923 122.820 0.462 0.000 2.356 138 A HA 0.325 4.645 4.320 0.000 0.000 0.310 138 A C -0.559 177.131 177.584 0.177 0.000 1.075 138 A CA -0.712 51.451 52.037 0.209 0.000 0.746 138 A CB 1.173 20.102 19.000 -0.119 0.000 1.221 138 A HN 0.506 nan 8.150 nan 0.000 0.443 139 N N 2.104 120.882 118.700 0.130 0.000 2.401 139 N HA 0.088 4.828 4.740 0.000 0.000 0.255 139 N C 1.130 176.688 175.510 0.079 0.000 1.110 139 N CA 0.647 53.767 53.050 0.116 0.000 0.949 139 N CB 1.027 39.574 38.487 0.098 0.000 1.110 139 N HN 0.651 nan 8.380 nan 0.000 0.490 140 T N 0.591 115.201 114.554 0.093 0.000 3.088 140 T HA 0.101 4.451 4.350 0.000 0.000 0.259 140 T C 1.656 176.406 174.700 0.083 0.000 1.122 140 T CA 0.551 62.695 62.100 0.073 0.000 1.095 140 T CB 0.021 68.936 68.868 0.078 0.000 0.930 140 T HN 0.378 nan 8.240 nan 0.000 0.508 141 A N 1.724 124.593 122.820 0.081 0.000 1.898 141 A HA 0.417 4.737 4.320 0.000 0.000 0.216 141 A C 2.716 180.362 177.584 0.104 0.000 1.181 141 A CA 1.488 53.571 52.037 0.075 0.000 0.620 141 A CB -1.219 17.805 19.000 0.039 0.000 0.819 141 A HN 0.667 nan 8.150 nan 0.000 0.442 142 A N -0.278 122.587 122.820 0.074 0.000 1.898 142 A HA 0.309 4.629 4.320 0.000 0.000 0.214 142 A C 2.488 180.104 177.584 0.054 0.000 1.183 142 A CA 1.664 53.736 52.037 0.059 0.000 0.622 142 A CB -1.094 17.933 19.000 0.046 0.000 0.824 142 A HN 1.074 nan 8.150 nan 0.000 0.444 143 A N -0.703 122.150 122.820 0.054 0.000 1.894 143 A HA -0.303 4.017 4.320 0.000 0.000 0.220 143 A C 2.156 179.751 177.584 0.019 0.000 1.237 143 A CA 2.185 54.249 52.037 0.045 0.000 0.660 143 A CB -1.210 17.809 19.000 0.032 0.000 0.835 143 A HN 0.818 nan 8.150 nan 0.000 0.461 144 Y N -0.177 120.087 120.300 -0.060 0.000 2.097 144 Y HA -0.270 4.280 4.550 0.000 0.000 0.282 144 Y C 2.684 178.537 175.900 -0.078 0.000 1.152 144 Y CA 2.572 60.626 58.100 -0.077 0.000 1.136 144 Y CB -0.516 37.917 38.460 -0.045 0.000 0.975 144 Y HN 0.373 nan 8.280 nan 0.000 0.498 145 Q N 0.716 120.582 119.800 0.109 0.000 2.133 145 Q HA -0.267 4.073 4.340 0.000 0.000 0.208 145 Q C 1.981 177.900 176.000 -0.134 0.000 0.991 145 Q CA 2.478 58.280 55.803 -0.001 0.000 0.867 145 Q CB -0.402 28.367 28.738 0.052 0.000 0.911 145 Q HN 0.833 nan 8.270 nan 0.000 0.417 146 E N -1.002 119.128 120.200 -0.117 0.000 2.427 146 E HA -0.013 4.338 4.350 0.000 0.000 0.196 146 E C -0.108 176.364 176.600 -0.213 0.000 1.028 146 E CA -0.123 56.211 56.400 -0.110 0.000 0.864 146 E CB -0.217 29.469 29.700 -0.023 0.000 0.813 146 E HN 0.233 nan 8.360 nan 0.000 0.514 147 L N 2.701 123.699 121.223 -0.374 0.000 2.499 147 L HA 0.144 4.484 4.340 0.000 0.000 0.273 147 L C -1.956 174.734 176.870 -0.300 0.000 1.195 147 L CA -1.840 52.729 54.840 -0.452 0.000 0.882 147 L CB -0.243 41.499 42.059 -0.528 0.000 1.133 147 L HN -0.119 nan 8.230 nan 0.000 0.483 148 P HA -0.090 nan 4.420 nan 0.000 0.266 148 P C 0.692 177.897 177.300 -0.157 0.000 1.186 148 P CA 0.144 63.161 63.100 -0.140 0.000 0.767 148 P CB 0.532 32.175 31.700 -0.094 0.000 0.820 149 E N 3.502 123.631 120.200 -0.119 0.000 2.065 149 E HA -0.227 4.123 4.350 0.000 0.000 0.201 149 E C -0.780 175.765 176.600 -0.091 0.000 1.016 149 E CA 2.369 58.705 56.400 -0.108 0.000 0.818 149 E CB -1.508 28.155 29.700 -0.062 0.000 0.749 149 E HN 0.459 nan 8.360 nan 0.000 0.453 150 P HA -0.162 nan 4.420 nan 0.000 0.215 150 P C 1.555 178.826 177.300 -0.048 0.000 1.153 150 P CA 0.967 64.044 63.100 -0.038 0.000 0.853 150 P CB -0.080 31.604 31.700 -0.027 0.000 0.788 151 L N -0.604 120.569 121.223 -0.082 0.000 2.217 151 L HA -0.050 4.290 4.340 0.000 0.000 0.211 151 L C 2.089 178.877 176.870 -0.137 0.000 1.107 151 L CA 1.599 56.382 54.840 -0.096 0.000 0.783 151 L CB -0.615 41.377 42.059 -0.112 0.000 0.919 151 L HN -0.189 nan 8.230 nan 0.000 0.442 152 R N -0.274 120.097 120.500 -0.214 0.000 2.090 152 R HA -0.088 4.252 4.340 0.000 0.000 0.228 152 R C 2.008 178.299 176.300 -0.015 0.000 1.110 152 R CA 1.504 57.440 56.100 -0.275 0.000 0.973 152 R CB -0.432 29.544 30.300 -0.540 0.000 0.869 152 R HN 0.521 nan 8.270 nan 0.000 0.440 153 E N 0.993 121.187 120.200 -0.010 0.000 2.153 153 E HA -0.201 4.149 4.350 0.000 0.000 0.194 153 E C 1.959 178.601 176.600 0.070 0.000 0.988 153 E CA 1.025 57.455 56.400 0.049 0.000 0.811 153 E CB -0.101 29.619 29.700 0.034 0.000 0.746 153 E HN 0.147 nan 8.360 nan 0.000 0.466 154 L N 0.526 121.778 121.223 0.047 0.000 2.131 154 L HA 0.051 4.391 4.340 0.000 0.000 0.206 154 L C 2.218 179.136 176.870 0.080 0.000 1.087 154 L CA 1.615 56.494 54.840 0.066 0.000 0.767 154 L CB -0.369 41.713 42.059 0.039 0.000 0.917 154 L HN -0.001 nan 8.230 nan 0.000 0.441 155 A N -0.321 122.542 122.820 0.072 0.000 1.908 155 A HA -0.249 4.071 4.320 0.000 0.000 0.218 155 A C 1.936 179.593 177.584 0.122 0.000 1.181 155 A CA 1.957 54.056 52.037 0.103 0.000 0.627 155 A CB -0.994 18.093 19.000 0.146 0.000 0.818 155 A HN 0.552 nan 8.150 nan 0.000 0.445 156 D N -0.377 120.118 120.400 0.157 0.000 2.228 156 D HA -0.124 4.516 4.640 0.000 0.000 0.203 156 D C 1.551 177.909 176.300 0.095 0.000 0.988 156 D CA 1.357 55.424 54.000 0.112 0.000 0.864 156 D CB -0.117 40.762 40.800 0.132 0.000 0.928 156 D HN 0.561 nan 8.370 nan 0.000 0.469 157 K N -0.595 119.885 120.400 0.133 0.000 2.358 157 K HA 0.210 4.530 4.320 0.000 0.000 0.200 157 K C 0.413 177.183 176.600 0.284 0.000 1.030 157 K CA -0.131 56.275 56.287 0.198 0.000 1.097 157 K CB 1.036 33.647 32.500 0.185 0.000 0.862 157 K HN 0.074 nan 8.250 nan 0.000 0.534 158 L N 0.589 121.936 121.223 0.205 0.000 2.379 158 L HA 0.318 4.658 4.340 0.000 0.000 0.269 158 L C -0.609 176.393 176.870 0.219 0.000 1.084 158 L CA -0.709 54.293 54.840 0.270 0.000 0.802 158 L CB 0.488 42.640 42.059 0.154 0.000 1.175 158 L HN -0.046 nan 8.230 nan 0.000 0.448 159 W N 0.836 122.249 121.300 0.188 0.000 2.864 159 W HA 0.735 5.395 4.660 0.000 0.000 0.343 159 W C -0.386 176.269 176.519 0.227 0.000 1.109 159 W CA -0.299 57.166 57.345 0.200 0.000 1.192 159 W CB 1.926 31.488 29.460 0.169 0.000 1.426 159 W HN 0.459 nan 8.180 nan 0.000 0.529 160 A N 0.858 123.982 122.820 0.508 0.000 2.515 160 A HA 0.838 5.158 4.320 0.000 0.000 0.296 160 A C -1.833 176.059 177.584 0.512 0.000 1.094 160 A CA -0.777 51.520 52.037 0.433 0.000 0.718 160 A CB 1.343 20.563 19.000 0.368 0.000 1.307 160 A HN 0.371 nan 8.150 nan 0.000 0.408 161 V N 2.955 123.078 119.914 0.348 0.000 2.370 161 V HA 0.322 4.442 4.120 0.000 0.000 0.279 161 V C -0.298 175.980 176.094 0.307 0.000 1.029 161 V CA -0.347 62.151 62.300 0.330 0.000 0.870 161 V CB 0.791 32.730 31.823 0.194 0.000 0.984 161 V HN 0.860 nan 8.190 nan 0.000 0.451 162 H N 2.913 122.154 119.070 0.285 0.000 2.473 162 H HA 0.612 5.168 4.556 0.000 0.000 0.327 162 H C 0.072 175.572 175.328 0.286 0.000 1.105 162 H CA -0.230 56.013 56.048 0.325 0.000 1.280 162 H CB 2.144 32.161 29.762 0.425 0.000 1.450 162 H HN 0.694 nan 8.280 nan 0.000 0.492 163 S N 1.889 117.791 115.700 0.336 0.000 2.595 163 S HA 0.089 4.559 4.470 0.000 0.000 0.281 163 S C 0.456 175.142 174.600 0.144 0.000 1.117 163 S CA -1.050 57.279 58.200 0.215 0.000 0.873 163 S CB 1.602 64.867 63.200 0.108 0.000 1.108 163 S HN 0.854 nan 8.310 nan 0.000 0.477 164 N N 0.261 118.848 118.700 -0.188 0.000 2.276 164 N HA 0.086 4.826 4.740 0.000 0.000 0.212 164 N C 1.102 176.525 175.510 -0.146 0.000 1.127 164 N CA 0.662 53.445 53.050 -0.444 0.000 0.834 164 N CB -0.326 37.301 38.487 -1.433 0.000 1.014 164 N HN 0.870 nan 8.380 nan 0.000 0.491 165 E N 0.215 120.392 120.200 -0.038 0.000 2.352 165 E HA -0.239 4.111 4.350 0.000 0.000 0.203 165 E C 1.515 178.127 176.600 0.020 0.000 1.024 165 E CA 2.061 58.454 56.400 -0.011 0.000 0.842 165 E CB -1.650 28.043 29.700 -0.012 0.000 0.753 165 E HN 0.843 nan 8.360 nan 0.000 0.508 166 Y N -0.597 119.760 120.300 0.095 0.000 2.444 166 Y HA 0.411 4.961 4.550 0.000 0.000 0.252 166 Y C 1.179 177.206 175.900 0.212 0.000 1.091 166 Y CA -0.046 58.138 58.100 0.141 0.000 1.276 166 Y CB 0.022 38.522 38.460 0.067 0.000 1.170 166 Y HN 0.229 nan 8.280 nan 0.000 0.517 167 D N 1.185 121.731 120.400 0.242 0.000 2.752 167 D HA -0.110 4.530 4.640 0.000 0.000 0.225 167 D C 0.809 177.139 176.300 0.050 0.000 1.104 167 D CA 0.947 55.051 54.000 0.174 0.000 0.832 167 D CB 0.271 41.102 40.800 0.051 0.000 1.161 167 D HN 0.740 nan 8.370 nan 0.000 0.505 168 Y N 1.861 122.230 120.300 0.115 0.000 2.490 168 Y HA 0.459 5.009 4.550 0.000 0.000 0.281 168 Y C 0.679 176.601 175.900 0.037 0.000 1.174 168 Y CA -0.424 57.694 58.100 0.030 0.000 1.295 168 Y CB -0.283 38.153 38.460 -0.040 0.000 1.062 168 Y HN 0.268 nan 8.280 nan 0.000 0.522 193 E N 2.489 122.829 120.200 0.234 0.000 2.313 193 E HA 0.532 4.882 4.350 0.000 0.000 0.280 193 E C -1.446 175.271 176.600 0.194 0.000 0.898 193 E CA -0.582 55.938 56.400 0.201 0.000 0.803 193 E CB 2.237 32.007 29.700 0.116 0.000 1.286 193 E HN 0.493 nan 8.360 nan 0.000 0.401 194 T N 1.975 116.666 114.554 0.229 0.000 2.908 194 T HA 0.363 4.713 4.350 0.000 0.000 0.290 194 T C -0.696 174.075 174.700 0.117 0.000 1.034 194 T CA -0.815 61.349 62.100 0.106 0.000 1.010 194 T CB 1.696 70.583 68.868 0.031 0.000 1.068 194 T HN 0.278 nan 8.240 nan 0.000 0.481 195 E N 1.944 122.171 120.200 0.046 0.000 2.145 195 E HA 0.332 4.682 4.350 0.000 0.000 0.270 195 E C -0.758 175.971 176.600 0.216 0.000 0.906 195 E CA -0.764 55.792 56.400 0.260 0.000 0.761 195 E CB 1.049 30.911 29.700 0.270 0.000 1.116 195 E HN 0.522 nan 8.360 nan 0.000 0.408 196 H N 2.171 121.456 119.070 0.359 0.000 2.679 196 H HA 0.357 4.914 4.556 0.000 0.000 0.367 196 H C -2.335 172.812 175.328 -0.300 0.000 1.162 196 H CA -2.243 53.820 56.048 0.026 0.000 1.181 196 H CB 1.886 31.567 29.762 -0.135 0.000 1.693 196 H HN 0.307 nan 8.280 nan 0.000 0.538 197 P HA 0.008 nan 4.420 nan 0.000 0.274 197 P C 0.981 178.087 177.300 -0.324 0.000 1.231 197 P CA -0.245 62.213 63.100 -1.070 0.000 0.790 197 P CB 1.387 32.473 31.700 -1.023 0.000 0.951 198 V N 1.742 121.547 119.914 -0.181 0.000 2.809 198 V HA -0.081 4.039 4.120 0.000 0.000 0.256 198 V C 0.989 177.065 176.094 -0.030 0.000 1.080 198 V CA 1.327 63.627 62.300 -0.000 0.000 1.102 198 V CB -0.035 31.828 31.823 0.066 0.000 0.705 198 V HN 0.302 nan 8.190 nan 0.000 0.475 199 V N 1.527 121.376 119.914 -0.109 0.000 2.357 199 V HA 0.414 4.535 4.120 0.000 0.000 0.284 199 V C 0.151 176.136 176.094 -0.182 0.000 1.018 199 V CA -0.687 61.523 62.300 -0.150 0.000 0.841 199 V CB 1.561 33.289 31.823 -0.159 0.000 0.991 199 V HN 0.231 nan 8.190 nan 0.000 0.437 200 R N 3.660 124.071 120.500 -0.148 0.000 2.255 200 R HA 0.521 4.861 4.340 0.000 0.000 0.326 200 R C -1.082 175.149 176.300 -0.115 0.000 0.986 200 R CA -0.394 55.639 56.100 -0.112 0.000 0.847 200 R CB 1.746 32.018 30.300 -0.047 0.000 1.111 200 R HN 0.518 nan 8.270 nan 0.000 0.452 201 V N 5.543 125.396 119.914 -0.103 0.000 2.455 201 V HA 0.041 4.161 4.120 0.000 0.000 0.273 201 V C 0.695 176.781 176.094 -0.014 0.000 1.045 201 V CA -0.387 61.870 62.300 -0.071 0.000 0.976 201 V CB 0.748 32.535 31.823 -0.060 0.000 0.993 201 V HN 0.596 nan 8.190 nan 0.000 0.475 202 H N 9.353 128.376 119.070 -0.077 0.000 2.819 202 H HA 0.166 4.722 4.556 0.000 0.000 0.303 202 H C -1.568 173.731 175.328 -0.047 0.000 1.058 202 H CA -1.845 54.171 56.048 -0.052 0.000 1.471 202 H CB 1.910 31.649 29.762 -0.039 0.000 1.480 202 H HN 0.407 nan 8.280 nan 0.000 0.517 203 P HA -0.100 nan 4.420 nan 0.000 0.226 203 P C 1.009 178.352 177.300 0.071 0.000 1.146 203 P CA 1.045 64.121 63.100 -0.041 0.000 0.773 203 P CB 0.673 32.292 31.700 -0.135 0.000 0.772 204 I N -0.527 120.223 120.570 0.300 0.000 3.534 204 I HA -0.058 4.112 4.170 0.000 0.000 0.251 204 I C 2.425 178.615 176.117 0.120 0.000 1.136 204 I CA 0.903 62.325 61.300 0.204 0.000 1.475 204 I CB -0.651 37.467 38.000 0.196 0.000 1.526 204 I HN -0.113 nan 8.210 nan 0.000 0.454 205 S N 1.151 116.868 115.700 0.029 0.000 2.442 205 S HA -0.041 4.429 4.470 0.000 0.000 0.236 205 S C 1.871 176.447 174.600 -0.040 0.000 1.007 205 S CA 0.914 59.038 58.200 -0.126 0.000 0.965 205 S CB -0.450 62.522 63.200 -0.380 0.000 0.773 205 S HN 0.704 nan 8.310 nan 0.000 0.504 206 G N 0.831 109.653 108.800 0.037 0.000 2.189 206 G HA2 -0.298 3.662 3.960 0.000 0.000 0.267 206 G HA3 -0.298 3.662 3.960 0.000 0.000 0.267 206 G C -0.178 174.715 174.900 -0.010 0.000 0.975 206 G CA 0.456 45.567 45.100 0.019 0.000 0.644 206 G HN 0.652 nan 8.290 nan 0.000 0.537 207 E N 0.551 120.728 120.200 -0.038 0.000 2.360 207 E HA 0.356 4.706 4.350 0.000 0.000 0.269 207 E C 0.752 177.317 176.600 -0.059 0.000 1.022 207 E CA -0.373 55.992 56.400 -0.058 0.000 0.887 207 E CB 0.516 30.154 29.700 -0.102 0.000 0.990 207 E HN 0.422 nan 8.360 nan 0.000 0.426 208 R N 1.311 121.716 120.500 -0.157 0.000 2.441 208 R HA 0.525 4.865 4.340 0.000 0.000 0.284 208 R C -0.566 175.546 176.300 -0.313 0.000 1.070 208 R CA -0.324 55.563 56.100 -0.354 0.000 1.047 208 R CB 1.166 31.019 30.300 -0.745 0.000 1.016 208 R HN 0.425 nan 8.270 nan 0.000 0.477 209 A N 3.283 125.967 122.820 -0.227 0.000 2.449 209 A HA 0.419 4.739 4.320 0.000 0.000 0.302 209 A C -0.600 176.960 177.584 -0.041 0.000 1.048 209 A CA -0.862 51.138 52.037 -0.062 0.000 0.708 209 A CB 1.068 20.091 19.000 0.038 0.000 1.274 209 A HN 0.613 nan 8.150 nan 0.000 0.410 210 L N 1.218 122.464 121.223 0.039 0.000 2.499 210 L HA 0.408 4.748 4.340 0.000 0.000 0.273 210 L C 1.042 177.939 176.870 0.045 0.000 1.195 210 L CA 0.301 55.169 54.840 0.046 0.000 0.882 210 L CB 0.353 42.441 42.059 0.048 0.000 1.133 210 L HN 0.935 nan 8.230 nan 0.000 0.483 211 Q N 5.656 125.488 119.800 0.053 0.000 2.571 211 Q HA 0.607 4.947 4.340 0.000 0.000 0.243 211 Q C -0.703 175.418 176.000 0.202 0.000 1.055 211 Q CA -0.200 55.646 55.803 0.071 0.000 0.815 211 Q CB 1.098 29.839 28.738 0.006 0.000 1.151 211 Q HN 0.737 nan 8.270 nan 0.000 0.519 212 L N 0.231 121.582 121.223 0.214 0.000 3.136 212 L HA 0.944 5.284 4.340 0.000 0.000 0.225 212 L C 0.952 178.006 176.870 0.307 0.000 2.010 212 L CA -0.521 54.476 54.840 0.262 0.000 2.244 212 L CB 1.183 43.275 42.059 0.054 0.000 2.217 212 L HN 1.019 nan 8.230 nan 0.000 0.579 213 G N -0.999 107.976 108.800 0.292 0.000 2.710 213 G HA2 -0.234 3.726 3.960 0.000 0.000 0.668 213 G HA3 -0.234 3.726 3.960 0.000 0.000 0.668 213 G C -0.084 175.052 174.900 0.394 0.000 1.320 213 G CA 0.220 45.520 45.100 0.333 0.000 0.860 213 G HN 0.813 nan 8.290 nan 0.000 0.538 214 H N -0.424 118.723 119.070 0.128 0.000 2.546 214 H HA 0.062 4.618 4.556 0.000 0.000 0.277 214 H C 2.102 177.376 175.328 -0.092 0.000 1.004 214 H CA 1.198 57.242 56.048 -0.005 0.000 1.231 214 H CB 0.000 29.698 29.762 -0.107 0.000 1.382 214 H HN 0.376 nan 8.280 nan 0.000 0.580 215 F N 0.482 120.536 119.950 0.173 0.000 2.502 215 F HA -0.023 4.504 4.527 0.000 0.000 0.298 215 F C 1.196 176.944 175.800 -0.086 0.000 1.111 215 F CA 0.132 58.198 58.000 0.109 0.000 1.445 215 F CB -0.195 38.991 39.000 0.309 0.000 1.081 215 F HN -0.148 nan 8.300 nan 0.000 0.558 216 V N 1.316 121.160 119.914 -0.117 0.000 2.485 216 V HA 0.121 4.241 4.120 0.000 0.000 0.287 216 V C 1.280 177.230 176.094 -0.239 0.000 1.022 216 V CA 0.595 62.700 62.300 -0.324 0.000 1.067 216 V CB 0.358 32.039 31.823 -0.236 0.000 0.967 216 V HN 0.363 nan 8.190 nan 0.000 0.479 217 K N 5.868 126.194 120.400 -0.123 0.000 2.044 217 K HA 0.125 4.445 4.320 0.000 0.000 0.204 217 K C 0.923 177.450 176.600 -0.122 0.000 1.049 217 K CA 1.499 57.725 56.287 -0.101 0.000 0.945 217 K CB 0.044 32.537 32.500 -0.011 0.000 0.724 217 K HN 0.908 nan 8.250 nan 0.000 0.440 218 R N -2.042 118.424 120.500 -0.056 0.000 2.741 218 R HA 0.497 4.837 4.340 0.000 0.000 0.276 218 R C -1.479 174.873 176.300 0.086 0.000 1.028 218 R CA -0.812 55.276 56.100 -0.020 0.000 0.865 218 R CB 0.500 30.809 30.300 0.016 0.000 1.268 218 R HN 0.016 nan 8.270 nan 0.000 0.475 219 I N 1.741 122.387 120.570 0.128 0.000 2.416 219 I HA 0.278 4.448 4.170 0.000 0.000 0.288 219 I C 0.695 176.989 176.117 0.295 0.000 1.051 219 I CA -0.388 61.040 61.300 0.214 0.000 1.375 219 I CB 0.985 39.066 38.000 0.135 0.000 1.407 219 I HN 0.865 nan 8.210 nan 0.000 0.516 220 K N 4.144 124.743 120.400 0.330 0.000 2.350 220 K HA 0.461 4.781 4.320 0.000 0.000 0.279 220 K C 0.992 177.783 176.600 0.319 0.000 1.027 220 K CA 0.166 56.616 56.287 0.272 0.000 0.969 220 K CB 0.332 32.967 32.500 0.224 0.000 0.954 220 K HN 1.081 nan 8.250 nan 0.000 0.474 221 G N 0.205 109.100 108.800 0.158 0.000 2.159 221 G HA2 -0.142 3.818 3.960 0.000 0.000 0.227 221 G HA3 -0.142 3.818 3.960 0.000 0.000 0.227 221 G C -0.340 174.354 174.900 -0.343 0.000 0.986 221 G CA 0.368 45.431 45.100 -0.063 0.000 0.651 221 G HN 0.895 nan 8.290 nan 0.000 0.523 222 Y N 0.765 121.108 120.300 0.071 0.000 2.553 222 Y HA 0.621 5.171 4.550 0.000 0.000 0.347 222 Y C 0.948 176.885 175.900 0.061 0.000 1.019 222 Y CA -0.507 57.635 58.100 0.071 0.000 1.032 222 Y CB 1.565 40.080 38.460 0.090 0.000 1.284 222 Y HN 0.377 nan 8.280 nan 0.000 0.466 223 S N 1.429 117.239 115.700 0.183 0.000 2.572 223 S HA -0.034 4.436 4.470 0.000 0.000 0.262 223 S C 1.255 175.936 174.600 0.136 0.000 1.375 223 S CA -0.228 58.049 58.200 0.128 0.000 0.996 223 S CB 0.301 63.567 63.200 0.111 0.000 0.892 223 S HN 0.804 nan 8.310 nan 0.000 0.562 224 L N 0.884 122.159 121.223 0.087 0.000 1.997 224 L HA -0.138 4.202 4.340 0.000 0.000 0.216 224 L C 2.421 179.332 176.870 0.068 0.000 1.074 224 L CA 2.682 57.558 54.840 0.060 0.000 0.763 224 L CB -1.408 40.673 42.059 0.035 0.000 0.890 224 L HN 0.858 nan 8.230 nan 0.000 0.434 225 A N -1.058 121.818 122.820 0.094 0.000 1.897 225 A HA -0.137 4.183 4.320 0.000 0.000 0.215 225 A C 1.977 179.682 177.584 0.202 0.000 1.181 225 A CA 1.566 53.672 52.037 0.115 0.000 0.620 225 A CB -0.815 18.273 19.000 0.146 0.000 0.821 225 A HN 0.572 nan 8.150 nan 0.000 0.443 226 D N -0.585 119.946 120.400 0.218 0.000 2.103 226 D HA -0.102 4.538 4.640 0.000 0.000 0.199 226 D C 2.322 178.717 176.300 0.159 0.000 0.978 226 D CA 1.591 55.734 54.000 0.237 0.000 0.829 226 D CB -0.477 40.491 40.800 0.280 0.000 0.981 226 D HN 0.386 nan 8.370 nan 0.000 0.464 227 S N 0.414 116.203 115.700 0.149 0.000 2.372 227 S HA -0.284 4.186 4.470 0.000 0.000 0.227 227 S C 1.831 176.485 174.600 0.090 0.000 1.044 227 S CA 1.662 59.918 58.200 0.093 0.000 1.050 227 S CB -0.254 63.012 63.200 0.110 0.000 0.901 227 S HN 0.296 nan 8.310 nan 0.000 0.447 228 Q N -0.731 119.098 119.800 0.048 0.000 2.124 228 Q HA -0.146 4.195 4.340 0.000 0.000 0.202 228 Q C 2.209 178.237 176.000 0.046 0.000 0.977 228 Q CA 1.518 57.330 55.803 0.015 0.000 0.850 228 Q CB -0.399 28.284 28.738 -0.092 0.000 0.901 228 Q HN 0.718 nan 8.270 nan 0.000 0.429 229 H N 0.598 119.719 119.070 0.085 0.000 2.317 229 H HA 0.026 4.582 4.556 0.000 0.000 0.304 229 H C 2.286 177.652 175.328 0.063 0.000 1.067 229 H CA 1.019 57.107 56.048 0.068 0.000 1.352 229 H CB 0.009 29.799 29.762 0.047 0.000 1.398 229 H HN 0.184 nan 8.280 nan 0.000 0.510 230 L N -0.141 121.179 121.223 0.161 0.000 2.083 230 L HA -0.188 4.152 4.340 0.000 0.000 0.209 230 L C 2.545 179.479 176.870 0.107 0.000 1.083 230 L CA 1.087 55.970 54.840 0.072 0.000 0.752 230 L CB -0.519 41.511 42.059 -0.050 0.000 0.899 230 L HN 0.123 nan 8.230 nan 0.000 0.433 231 F N 0.996 120.944 119.950 -0.002 0.000 2.113 231 F HA -0.151 4.377 4.527 0.000 0.000 0.297 231 F C 2.481 178.287 175.800 0.011 0.000 1.103 231 F CA 1.109 59.113 58.000 0.005 0.000 1.248 231 F CB -0.295 38.708 39.000 0.004 0.000 0.999 231 F HN -0.025 nan 8.300 nan 0.000 0.475 232 A N 0.137 123.078 122.820 0.202 0.000 1.948 232 A HA -0.183 4.137 4.320 0.000 0.000 0.220 232 A C 2.302 179.862 177.584 -0.041 0.000 1.177 232 A CA 2.251 54.322 52.037 0.057 0.000 0.636 232 A CB -1.469 17.582 19.000 0.086 0.000 0.815 232 A HN 0.324 nan 8.150 nan 0.000 0.449 233 V N -0.159 119.762 119.914 0.011 0.000 2.270 233 V HA -0.239 3.881 4.120 0.000 0.000 0.245 233 V C 2.576 178.694 176.094 0.039 0.000 1.043 233 V CA 2.039 64.360 62.300 0.036 0.000 1.014 233 V CB -0.728 31.135 31.823 0.067 0.000 0.645 233 V HN 0.576 nan 8.190 nan 0.000 0.447 234 L N -0.608 120.590 121.223 -0.043 0.000 2.044 234 L HA -0.165 4.175 4.340 0.000 0.000 0.205 234 L C 2.626 179.394 176.870 -0.170 0.000 1.075 234 L CA 1.428 56.230 54.840 -0.064 0.000 0.747 234 L CB -0.669 41.338 42.059 -0.087 0.000 0.903 234 L HN 0.323 nan 8.230 nan 0.000 0.435 235 Q N 0.714 120.268 119.800 -0.411 0.000 2.181 235 Q HA -0.161 4.179 4.340 0.000 0.000 0.205 235 Q C 1.982 177.769 176.000 -0.355 0.000 0.980 235 Q CA 1.944 57.428 55.803 -0.531 0.000 0.862 235 Q CB -0.447 27.672 28.738 -1.033 0.000 0.905 235 Q HN 0.424 nan 8.270 nan 0.000 0.429 236 G N -1.640 107.003 108.800 -0.262 0.000 2.683 236 G HA2 -0.145 3.815 3.960 0.000 0.000 0.213 236 G HA3 -0.145 3.815 3.960 0.000 0.000 0.213 236 G C 1.155 175.867 174.900 -0.314 0.000 1.142 236 G CA 0.192 45.130 45.100 -0.271 0.000 0.793 236 G HN 0.377 nan 8.290 nan 0.000 0.534 237 H N 0.150 119.104 119.070 -0.194 0.000 2.357 237 H HA -0.004 4.552 4.556 0.000 0.000 0.301 237 H C 2.753 177.967 175.328 -0.191 0.000 1.082 237 H CA 1.225 57.175 56.048 -0.163 0.000 1.342 237 H CB -0.020 29.665 29.762 -0.127 0.000 1.389 237 H HN 0.159 nan 8.280 nan 0.000 0.511 238 V N 0.938 120.775 119.914 -0.128 0.000 2.255 238 V HA -0.225 3.895 4.120 0.000 0.000 0.247 238 V C 2.512 178.364 176.094 -0.403 0.000 1.051 238 V CA 2.376 64.545 62.300 -0.219 0.000 1.018 238 V CB -0.756 30.915 31.823 -0.253 0.000 0.641 238 V HN 0.590 nan 8.190 nan 0.000 0.445 239 T N -1.953 112.246 114.554 -0.593 0.000 3.252 239 T HA 0.041 4.391 4.350 0.000 0.000 0.250 239 T C 0.818 175.259 174.700 -0.432 0.000 1.123 239 T CA -0.155 61.462 62.100 -0.806 0.000 1.006 239 T CB -0.397 67.831 68.868 -1.066 0.000 0.992 239 T HN 0.297 nan 8.240 nan 0.000 0.547 240 R N 0.682 121.005 120.500 -0.295 0.000 2.570 240 R HA 0.224 4.564 4.340 0.000 0.000 0.277 240 R C 1.347 177.562 176.300 -0.142 0.000 1.039 240 R CA -0.257 55.722 56.100 -0.201 0.000 1.065 240 R CB 0.279 30.479 30.300 -0.168 0.000 0.964 240 R HN 0.328 nan 8.270 nan 0.000 0.428 241 L N 2.971 124.135 121.223 -0.097 0.000 2.013 241 L HA -0.270 4.070 4.340 0.000 0.000 0.212 241 L C 1.859 178.717 176.870 -0.021 0.000 1.073 241 L CA 1.575 56.388 54.840 -0.045 0.000 0.753 241 L CB -0.317 41.722 42.059 -0.032 0.000 0.890 241 L HN 0.687 nan 8.230 nan 0.000 0.432 242 E N 0.008 120.191 120.200 -0.027 0.000 2.233 242 E HA -0.205 4.145 4.350 0.000 0.000 0.199 242 E C 1.552 178.158 176.600 0.010 0.000 1.004 242 E CA 1.001 57.398 56.400 -0.006 0.000 0.819 242 E CB -0.166 29.527 29.700 -0.012 0.000 0.738 242 E HN 0.378 nan 8.360 nan 0.000 0.478 243 N N -0.247 118.449 118.700 -0.006 0.000 2.280 243 N HA 0.013 4.753 4.740 0.000 0.000 0.192 243 N C -0.212 175.328 175.510 0.049 0.000 1.109 243 N CA 0.511 53.567 53.050 0.011 0.000 0.855 243 N CB 0.521 38.993 38.487 -0.024 0.000 0.974 243 N HN 0.222 nan 8.380 nan 0.000 0.482 244 T N -2.838 111.758 114.554 0.069 0.000 2.949 244 T HA 0.663 5.013 4.350 0.000 0.000 0.287 244 T C -0.250 174.570 174.700 0.200 0.000 1.034 244 T CA -0.834 61.362 62.100 0.161 0.000 1.018 244 T CB 2.380 71.351 68.868 0.172 0.000 1.135 244 T HN -0.218 nan 8.240 nan 0.000 0.532 245 V N 0.272 120.366 119.914 0.300 0.000 2.777 245 V HA 0.675 4.795 4.120 0.000 0.000 0.306 245 V C -1.124 175.199 176.094 0.382 0.000 1.112 245 V CA -0.986 61.492 62.300 0.296 0.000 0.917 245 V CB 2.089 34.103 31.823 0.320 0.000 1.018 245 V HN 1.110 nan 8.190 nan 0.000 0.426 246 R N 6.081 126.725 120.500 0.241 0.000 2.393 246 R HA 0.441 4.781 4.340 0.000 0.000 0.310 246 R C -1.468 174.917 176.300 0.142 0.000 0.968 246 R CA -0.617 55.594 56.100 0.185 0.000 0.867 246 R CB 1.243 31.578 30.300 0.058 0.000 1.124 246 R HN 0.796 nan 8.270 nan 0.000 0.450 247 W N 6.743 127.998 121.300 -0.075 0.000 2.471 247 W HA 0.345 5.005 4.660 -0.000 0.000 0.318 247 W C -0.972 175.339 176.519 -0.346 0.000 1.034 247 W CA -0.995 56.118 57.345 -0.386 0.000 1.224 247 W CB 1.298 30.373 29.460 -0.642 0.000 1.335 247 W HN 0.513 nan 8.180 nan 0.000 0.452 248 R N 5.053 125.085 120.500 -0.780 0.000 2.234 248 R HA 0.162 4.502 4.340 0.000 0.000 0.324 248 R C -0.970 174.998 176.300 -0.553 0.000 1.054 248 R CA -0.291 55.523 56.100 -0.476 0.000 0.912 248 R CB 0.576 30.641 30.300 -0.391 0.000 1.030 248 R HN 0.435 nan 8.270 nan 0.000 0.455 249 W N 3.197 124.460 121.300 -0.061 0.000 2.315 249 W HA 0.211 4.872 4.660 0.000 0.000 0.316 249 W C 0.134 176.686 176.519 0.056 0.000 1.211 249 W CA -0.251 57.191 57.345 0.161 0.000 1.201 249 W CB 0.968 30.573 29.460 0.241 0.000 1.184 249 W HN 0.425 nan 8.180 nan 0.000 0.544 250 E N 1.961 122.395 120.200 0.390 0.000 2.202 250 E HA 0.509 4.859 4.350 0.000 0.000 0.272 250 E C -0.324 176.445 176.600 0.282 0.000 0.951 250 E CA -1.077 55.473 56.400 0.250 0.000 0.813 250 E CB 1.430 31.217 29.700 0.145 0.000 1.151 250 E HN 0.501 nan 8.360 nan 0.000 0.398 251 A N 2.045 124.964 122.820 0.164 0.000 2.573 251 A HA 0.170 4.490 4.320 0.000 0.000 0.266 251 A C 1.338 178.994 177.584 0.121 0.000 1.007 251 A CA 1.298 53.399 52.037 0.106 0.000 0.878 251 A CB -1.167 17.867 19.000 0.056 0.000 0.886 251 A HN 0.944 nan 8.150 nan 0.000 0.507 252 G N 2.363 111.233 108.800 0.117 0.000 2.258 252 G HA2 -0.219 3.741 3.960 0.000 0.000 0.233 252 G HA3 -0.219 3.741 3.960 0.000 0.000 0.233 252 G C 0.019 175.028 174.900 0.182 0.000 1.006 252 G CA 0.259 45.417 45.100 0.098 0.000 0.620 252 G HN 0.885 nan 8.290 nan 0.000 0.511 253 D N 0.733 121.331 120.400 0.331 0.000 2.571 253 D HA 0.380 5.020 4.640 0.000 0.000 0.231 253 D C 0.529 177.136 176.300 0.512 0.000 1.133 253 D CA 0.568 54.850 54.000 0.471 0.000 0.862 253 D CB 1.490 42.725 40.800 0.725 0.000 1.179 253 D HN 0.315 nan 8.370 nan 0.000 0.474 254 V N 1.179 121.320 119.914 0.378 0.000 2.555 254 V HA 0.721 4.841 4.120 0.000 0.000 0.302 254 V C 0.138 176.400 176.094 0.280 0.000 1.038 254 V CA -0.826 61.694 62.300 0.367 0.000 0.887 254 V CB 1.779 33.712 31.823 0.183 0.000 0.991 254 V HN 0.689 nan 8.190 nan 0.000 0.434 255 A N 5.609 128.644 122.820 0.359 0.000 2.365 255 A HA 0.939 5.259 4.320 0.000 0.000 0.318 255 A C -0.998 176.622 177.584 0.061 0.000 1.091 255 A CA -0.570 51.489 52.037 0.036 0.000 0.763 255 A CB 1.209 20.223 19.000 0.024 0.000 1.248 255 A HN 0.715 nan 8.150 nan 0.000 0.442 256 I N 1.588 122.065 120.570 -0.155 0.000 2.499 256 I HA 0.459 4.629 4.170 0.000 0.000 0.288 256 I C -1.099 174.930 176.117 -0.145 0.000 1.048 256 I CA -0.323 60.899 61.300 -0.131 0.000 1.062 256 I CB 1.671 39.682 38.000 0.018 0.000 1.238 256 I HN 0.959 nan 8.210 nan 0.000 0.426 257 W N 4.577 125.789 121.300 -0.146 0.000 2.781 257 W HA 0.569 5.229 4.660 -0.000 0.000 0.345 257 W C -0.804 175.723 176.519 0.012 0.000 1.085 257 W CA -0.979 56.280 57.345 -0.143 0.000 1.198 257 W CB 0.549 29.949 29.460 -0.101 0.000 1.423 257 W HN 0.298 nan 8.180 nan 0.000 0.532 258 D N 2.199 122.775 120.400 0.293 0.000 2.422 258 D HA 0.023 4.663 4.640 0.000 0.000 0.227 258 D C 0.561 177.099 176.300 0.397 0.000 1.190 258 D CA 0.156 54.309 54.000 0.255 0.000 0.905 258 D CB 0.335 41.270 40.800 0.225 0.000 1.034 258 D HN 0.597 nan 8.370 nan 0.000 0.507 259 N N 2.714 121.666 118.700 0.421 0.000 2.520 259 N HA -0.059 4.682 4.740 0.000 0.000 0.185 259 N C 1.237 176.989 175.510 0.402 0.000 1.068 259 N CA 0.586 53.945 53.050 0.514 0.000 0.911 259 N CB 0.192 38.963 38.487 0.473 0.000 0.961 259 N HN 0.339 nan 8.380 nan 0.000 0.446 260 R N -0.915 119.766 120.500 0.301 0.000 2.316 260 R HA 0.139 4.479 4.340 0.000 0.000 0.202 260 R C 0.607 177.052 176.300 0.243 0.000 1.029 260 R CA 0.988 57.230 56.100 0.236 0.000 1.018 260 R CB 0.274 30.545 30.300 -0.048 0.000 0.888 260 R HN 0.140 nan 8.270 nan 0.000 0.471 261 A N 0.392 123.375 122.820 0.271 0.000 2.716 261 A HA 0.122 4.442 4.320 0.000 0.000 0.252 261 A C 0.129 177.843 177.584 0.217 0.000 1.144 261 A CA -0.286 51.892 52.037 0.235 0.000 0.995 261 A CB 0.554 19.709 19.000 0.258 0.000 1.252 261 A HN 0.201 nan 8.150 nan 0.000 0.593 262 T N -2.599 112.114 114.554 0.265 0.000 2.865 262 T HA 0.734 5.084 4.350 0.000 0.000 0.294 262 T C -0.689 174.155 174.700 0.240 0.000 1.119 262 T CA -0.647 61.615 62.100 0.270 0.000 1.007 262 T CB 1.616 70.704 68.868 0.366 0.000 1.225 262 T HN 0.222 nan 8.240 nan 0.000 0.515 263 Q N 0.230 120.160 119.800 0.217 0.000 2.418 263 Q HA 0.605 4.945 4.340 0.000 0.000 0.276 263 Q C -0.700 175.355 176.000 0.092 0.000 1.081 263 Q CA -1.180 54.704 55.803 0.134 0.000 0.864 263 Q CB 1.827 30.680 28.738 0.192 0.000 1.384 263 Q HN 0.916 nan 8.270 nan 0.000 0.467 264 H N -1.405 117.461 119.070 -0.339 0.000 2.990 264 H HA 0.501 5.057 4.556 0.000 0.000 0.343 264 H C -1.881 172.904 175.328 -0.904 0.000 1.270 264 H CA -0.780 54.823 56.048 -0.741 0.000 1.118 264 H CB 1.494 30.425 29.762 -1.385 0.000 1.861 264 H HN 0.832 nan 8.280 nan 0.000 0.544 265 Y N 0.484 120.067 120.300 -1.195 0.000 2.479 265 Y HA 0.578 5.128 4.550 0.000 0.000 0.338 265 Y C -1.728 173.748 175.900 -0.706 0.000 1.055 265 Y CA -0.761 56.681 58.100 -1.097 0.000 1.023 265 Y CB 1.924 39.269 38.460 -1.858 0.000 1.287 265 Y HN 0.997 nan 8.280 nan 0.000 0.447 266 A N 5.613 128.222 122.820 -0.352 0.000 2.253 266 A HA 0.583 4.903 4.320 0.000 0.000 0.316 266 A C -1.078 176.504 177.584 -0.004 0.000 1.327 266 A CA -0.659 51.308 52.037 -0.117 0.000 0.917 266 A CB 0.215 19.150 19.000 -0.109 0.000 1.162 266 A HN 0.601 nan 8.150 nan 0.000 0.535 267 V N 2.932 122.962 119.914 0.195 0.000 2.458 267 V HA 0.005 4.125 4.120 0.000 0.000 0.287 267 V C 0.505 176.685 176.094 0.143 0.000 1.009 267 V CA 0.095 62.538 62.300 0.239 0.000 1.091 267 V CB 0.454 32.368 31.823 0.153 0.000 0.960 267 V HN 0.860 nan 8.190 nan 0.000 0.476 268 D N 4.669 125.069 120.400 0.001 0.000 2.619 268 D HA 0.118 4.758 4.640 0.000 0.000 0.224 268 D C 0.408 176.548 176.300 -0.266 0.000 1.133 268 D CA -0.469 53.387 54.000 -0.240 0.000 1.017 268 D CB 0.187 40.832 40.800 -0.259 0.000 1.077 268 D HN 0.746 nan 8.370 nan 0.000 0.503 269 D N 0.906 121.192 120.400 -0.190 0.000 2.599 269 D HA -0.028 4.613 4.640 0.000 0.000 0.249 269 D C 0.283 176.568 176.300 -0.025 0.000 1.313 269 D CA -0.341 53.606 54.000 -0.090 0.000 0.815 269 D CB -1.030 39.780 40.800 0.017 0.000 1.077 269 D HN 0.503 nan 8.370 nan 0.000 0.492 270 Y N -1.736 118.567 120.300 0.006 0.000 2.584 270 Y HA 0.558 5.108 4.550 0.000 0.000 0.254 270 Y C 1.523 177.424 175.900 0.002 0.000 1.177 270 Y CA -0.764 57.340 58.100 0.007 0.000 1.216 270 Y CB 0.164 38.631 38.460 0.012 0.000 1.172 270 Y HN 0.039 nan 8.280 nan 0.000 0.529 271 G N 2.077 110.807 108.800 -0.116 0.000 2.665 271 G HA2 -0.470 3.490 3.960 0.000 0.000 0.326 271 G HA3 -0.470 3.490 3.960 0.000 0.000 0.326 271 G C 1.115 176.026 174.900 0.019 0.000 1.231 271 G CA 2.050 47.114 45.100 -0.060 0.000 0.992 271 G HN 0.868 nan 8.290 nan 0.000 0.549 272 T N -0.993 113.601 114.554 0.067 0.000 3.054 272 T HA 0.432 4.782 4.350 0.000 0.000 0.255 272 T C 0.913 175.681 174.700 0.114 0.000 1.035 272 T CA 0.995 63.145 62.100 0.084 0.000 0.941 272 T CB 0.142 69.035 68.868 0.042 0.000 1.026 272 T HN 0.776 nan 8.240 nan 0.000 0.533 273 Q N 2.619 122.507 119.800 0.146 0.000 2.326 273 Q HA 0.140 4.480 4.340 0.000 0.000 0.314 273 Q C -2.505 173.549 176.000 0.090 0.000 1.091 273 Q CA -0.837 55.032 55.803 0.110 0.000 0.974 273 Q CB -0.164 28.641 28.738 0.111 0.000 1.220 273 Q HN 0.303 nan 8.270 nan 0.000 0.398 274 P HA 0.218 nan 4.420 nan 0.000 0.279 274 P C -1.145 176.081 177.300 -0.123 0.000 1.239 274 P CA -0.314 62.775 63.100 -0.018 0.000 0.789 274 P CB 0.773 32.465 31.700 -0.013 0.000 0.933 275 R N 3.179 123.582 120.500 -0.162 0.000 2.510 275 R HA 0.602 4.942 4.340 0.000 0.000 0.294 275 R C -1.611 174.589 176.300 -0.167 0.000 1.056 275 R CA -0.453 55.475 56.100 -0.288 0.000 0.918 275 R CB 0.769 30.681 30.300 -0.648 0.000 1.187 275 R HN 0.442 nan 8.270 nan 0.000 0.437 276 I N 5.334 125.810 120.570 -0.156 0.000 2.533 276 I HA 0.414 4.584 4.170 0.000 0.000 0.290 276 I C -0.541 175.482 176.117 -0.156 0.000 1.056 276 I CA -1.090 60.144 61.300 -0.110 0.000 1.057 276 I CB 2.261 40.222 38.000 -0.065 0.000 1.240 276 I HN 0.402 nan 8.210 nan 0.000 0.423 277 V N 3.171 123.000 119.914 -0.142 0.000 2.914 277 V HA 0.723 4.843 4.120 0.000 0.000 0.314 277 V C -0.811 175.244 176.094 -0.066 0.000 1.084 277 V CA -0.750 61.446 62.300 -0.173 0.000 0.963 277 V CB 2.200 33.854 31.823 -0.282 0.000 1.025 277 V HN 0.736 nan 8.190 nan 0.000 0.432 278 R N 2.554 123.025 120.500 -0.048 0.000 2.686 278 R HA 0.678 5.018 4.340 0.000 0.000 0.286 278 R C -0.971 175.348 176.300 0.032 0.000 0.969 278 R CA -0.850 55.253 56.100 0.005 0.000 0.898 278 R CB 2.762 33.062 30.300 -0.000 0.000 1.183 278 R HN 0.809 nan 8.270 nan 0.000 0.456 279 R N 2.188 122.725 120.500 0.061 0.000 2.621 279 R HA 0.497 4.837 4.340 0.000 0.000 0.292 279 R C -1.515 174.817 176.300 0.054 0.000 0.969 279 R CA -0.633 55.513 56.100 0.076 0.000 0.887 279 R CB 2.187 32.581 30.300 0.158 0.000 1.180 279 R HN 0.394 nan 8.270 nan 0.000 0.450 280 V N 3.173 123.098 119.914 0.020 0.000 2.540 280 V HA 0.399 4.519 4.120 0.000 0.000 0.302 280 V C 0.062 176.139 176.094 -0.030 0.000 1.035 280 V CA -0.653 61.655 62.300 0.012 0.000 0.873 280 V CB 2.084 33.916 31.823 0.017 0.000 0.992 280 V HN 0.965 nan 8.190 nan 0.000 0.428 281 T N 3.208 117.757 114.554 -0.009 0.000 2.945 281 T HA 0.849 5.199 4.350 0.000 0.000 0.286 281 T C -0.657 174.020 174.700 -0.038 0.000 1.025 281 T CA -0.772 61.309 62.100 -0.033 0.000 1.039 281 T CB 1.667 70.548 68.868 0.022 0.000 1.068 281 T HN 0.345 nan 8.240 nan 0.000 0.497 282 L N 1.199 122.391 121.223 -0.052 0.000 2.346 282 L HA 0.700 5.040 4.340 0.000 0.000 0.274 282 L C 0.687 177.530 176.870 -0.045 0.000 1.007 282 L CA -1.539 53.269 54.840 -0.054 0.000 0.818 282 L CB 1.642 43.656 42.059 -0.076 0.000 1.284 282 L HN 0.968 nan 8.230 nan 0.000 0.424 283 A N 1.573 124.365 122.820 -0.047 0.000 2.466 283 A HA 0.569 4.889 4.320 0.000 0.000 0.238 283 A C 0.448 177.991 177.584 -0.068 0.000 1.074 283 A CA 0.532 52.539 52.037 -0.050 0.000 0.774 283 A CB 0.195 19.167 19.000 -0.046 0.000 1.015 283 A HN 0.838 nan 8.150 nan 0.000 0.498 284 G N -0.869 107.876 108.800 -0.093 0.000 2.735 284 G HA2 0.679 4.639 3.960 0.000 0.000 0.301 284 G HA3 0.679 4.639 3.960 0.000 0.000 0.301 284 G C -0.120 174.681 174.900 -0.166 0.000 1.279 284 G CA 0.232 45.246 45.100 -0.144 0.000 1.019 284 G HN 1.175 nan 8.290 nan 0.000 0.497 285 E N -1.178 118.904 120.200 -0.197 0.000 2.376 285 E HA 0.520 4.871 4.350 0.000 0.000 0.254 285 E C 0.014 176.495 176.600 -0.198 0.000 1.213 285 E CA -0.600 55.701 56.400 -0.166 0.000 0.945 285 E CB 0.608 30.214 29.700 -0.156 0.000 1.057 285 E HN 0.717 nan 8.360 nan 0.000 0.479 286 V N 2.659 122.493 119.914 -0.133 0.000 2.455 286 V HA 0.258 4.378 4.120 0.000 0.000 0.273 286 V C -2.114 173.911 176.094 -0.116 0.000 1.045 286 V CA -1.265 60.969 62.300 -0.110 0.000 0.976 286 V CB 0.661 32.460 31.823 -0.040 0.000 0.993 286 V HN 0.659 nan 8.190 nan 0.000 0.475 287 P HA -0.005 nan 4.420 nan 0.000 0.261 287 P C -0.633 176.639 177.300 -0.047 0.000 1.165 287 P CA 0.460 63.500 63.100 -0.100 0.000 0.759 287 P CB 0.257 31.955 31.700 -0.003 0.000 0.772 288 V N 3.710 123.585 119.914 -0.065 0.000 2.540 288 V HA 0.623 4.743 4.120 0.000 0.000 0.302 288 V C 0.915 176.968 176.094 -0.068 0.000 1.035 288 V CA -0.456 61.822 62.300 -0.037 0.000 0.873 288 V CB 1.754 33.557 31.823 -0.033 0.000 0.992 288 V HN 0.709 nan 8.190 nan 0.000 0.428 289 G N 2.120 110.880 108.800 -0.067 0.000 2.543 289 G HA2 0.423 4.383 3.960 0.000 0.000 0.290 289 G HA3 0.423 4.383 3.960 0.000 0.000 0.290 289 G C 0.984 175.854 174.900 -0.050 0.000 1.310 289 G CA -0.291 44.742 45.100 -0.113 0.000 1.025 289 G HN 0.495 nan 8.290 nan 0.000 0.502 290 V N 0.401 120.287 119.914 -0.047 0.000 2.490 290 V HA -0.050 4.070 4.120 0.000 0.000 0.250 290 V C 2.653 178.759 176.094 0.020 0.000 1.061 290 V CA 2.748 65.036 62.300 -0.021 0.000 1.064 290 V CB -0.912 30.910 31.823 -0.001 0.000 0.670 290 V HN 0.878 nan 8.190 nan 0.000 0.461 291 D N -1.472 118.958 120.400 0.051 0.000 2.427 291 D HA 0.410 5.050 4.640 0.000 0.000 0.224 291 D C 1.706 178.051 176.300 0.075 0.000 1.157 291 D CA 0.817 54.861 54.000 0.073 0.000 0.828 291 D CB -0.004 40.861 40.800 0.108 0.000 0.974 291 D HN 0.659 nan 8.370 nan 0.000 0.498 292 G N -1.999 106.835 108.800 0.056 0.000 2.220 292 G HA2 0.027 3.987 3.960 0.000 0.000 0.269 292 G HA3 0.027 3.987 3.960 0.000 0.000 0.269 292 G C 0.953 175.907 174.900 0.090 0.000 0.977 292 G CA 1.359 46.492 45.100 0.055 0.000 0.634 292 G HN 1.582 nan 8.290 nan 0.000 0.539 293 Q N -0.087 119.805 119.800 0.155 0.000 2.492 293 Q HA 0.738 5.079 4.340 0.000 0.000 0.238 293 Q C 0.575 176.722 176.000 0.245 0.000 1.045 293 Q CA 0.728 56.676 55.803 0.242 0.000 0.934 293 Q CB 0.368 29.351 28.738 0.408 0.000 1.276 293 Q HN 1.044 nan 8.270 nan 0.000 0.521 294 L N 0.403 121.789 121.223 0.271 0.000 2.322 294 L HA 0.563 4.903 4.340 0.000 0.000 0.269 294 L C 0.324 177.404 176.870 0.351 0.000 1.012 294 L CA -1.211 53.756 54.840 0.211 0.000 0.815 294 L CB 2.339 44.467 42.059 0.115 0.000 1.295 294 L HN 0.770 nan 8.230 nan 0.000 0.438 295 S N 0.274 116.107 115.700 0.221 0.000 2.579 295 S HA 0.607 5.077 4.470 0.000 0.000 0.275 295 S C 0.180 174.849 174.600 0.114 0.000 1.345 295 S CA -0.595 57.728 58.200 0.206 0.000 1.031 295 S CB 0.883 64.089 63.200 0.010 0.000 0.892 295 S HN 0.666 nan 8.310 nan 0.000 0.529 296 R N 0.873 121.418 120.500 0.075 0.000 2.515 296 R HA 0.612 4.952 4.340 0.000 0.000 0.291 296 R C -0.437 175.869 176.300 0.010 0.000 1.046 296 R CA -0.864 55.256 56.100 0.033 0.000 0.914 296 R CB 0.058 30.370 30.300 0.020 0.000 1.191 296 R HN 0.692 nan 8.270 nan 0.000 0.435 297 T N 2.588 117.154 114.554 0.020 0.000 2.901 297 T HA 0.465 4.815 4.350 0.000 0.000 0.301 297 T C 0.845 175.565 174.700 0.032 0.000 1.012 297 T CA 0.778 62.907 62.100 0.049 0.000 1.135 297 T CB 0.915 69.833 68.868 0.083 0.000 0.936 297 T HN 0.938 nan 8.240 nan 0.000 0.539 298 T N 0.000 114.577 114.554 0.039 0.000 3.816 298 T HA 0.000 4.350 4.350 0.000 0.000 0.228 298 T CA 0.000 62.109 62.100 0.016 0.000 1.349 298 T CB 0.000 68.879 68.868 0.019 0.000 0.612 298 T HN 0.000 nan 8.240 nan 0.000 0.658