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 2rh7_1_C DATA FIRST_RESID 7 DATA SEQUENCE GLKEVMPTKI NLEGLVGDHA FSMEGVGEGN ILEGTQEVKI SVTKGAPLPF DATA SEQUENCE AFDIVSVAFX XXNRAYTGYP EEISDYFLQS FPEGFTYERN IRYQDGGTAI DATA SEQUENCE VKSDISLEXG KFIVNVDFKA KDLRRMGPVM QQDIVGMQPS YESMYTNVTS DATA SEQUENCE VIGECIIAFK LQTGKHFTYH MRTVYKSKKP VETMPLYHFI QHRLVKTNVX DATA SEQUENCE XXXXYVVQHE TAIAAHSTIK 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 7 G C 0.000 174.869 174.900 -0.051 0.000 0.946 7 G CA 0.000 45.109 45.100 0.016 0.000 0.502 8 L N -0.052 121.129 121.223 -0.070 0.000 2.230 8 L HA 0.805 5.145 4.340 0.001 0.000 0.255 8 L C -0.019 176.789 176.870 -0.105 0.000 1.039 8 L CA -1.226 53.527 54.840 -0.145 0.000 0.846 8 L CB 2.682 44.642 42.059 -0.166 0.000 1.419 8 L HN 0.268 nan 8.230 nan 0.000 0.435 9 K N -0.244 120.080 120.400 -0.127 0.000 2.444 9 K HA 0.247 4.567 4.320 0.001 0.000 0.252 9 K C 0.374 176.942 176.600 -0.052 0.000 0.993 9 K CA -0.575 55.667 56.287 -0.074 0.000 0.847 9 K CB 2.280 34.735 32.500 -0.076 0.000 1.340 9 K HN 0.640 nan 8.250 nan 0.000 0.446 10 E N 0.497 120.689 120.200 -0.014 0.000 2.038 10 E HA -0.137 4.213 4.350 0.001 0.000 0.195 10 E C 0.307 176.932 176.600 0.042 0.000 1.000 10 E CA 1.591 58.002 56.400 0.019 0.000 0.803 10 E CB 0.090 29.807 29.700 0.027 0.000 0.750 10 E HN 0.368 nan 8.360 nan 0.000 0.448 11 V N 0.476 120.408 119.914 0.031 0.000 2.385 11 V HA 0.405 4.526 4.120 0.001 0.000 0.269 11 V C -0.310 175.796 176.094 0.020 0.000 1.043 11 V CA -0.659 61.676 62.300 0.059 0.000 0.906 11 V CB 1.270 33.122 31.823 0.048 0.000 0.995 11 V HN 0.076 nan 8.190 nan 0.000 0.467 12 M N 7.287 126.933 119.600 0.077 0.000 2.243 12 M HA 0.616 5.096 4.480 0.001 0.000 0.324 12 M C -2.736 173.635 176.300 0.118 0.000 1.031 12 M CA -2.528 52.746 55.300 -0.044 0.000 0.949 12 M CB 1.634 34.059 32.600 -0.292 0.000 1.615 12 M HN 0.446 nan 8.290 nan 0.000 0.430 13 P HA 0.531 nan 4.420 nan 0.000 0.278 13 P C -0.575 176.818 177.300 0.154 0.000 1.258 13 P CA -0.180 62.977 63.100 0.094 0.000 0.811 13 P CB 0.762 32.482 31.700 0.033 0.000 1.063 14 T N -2.063 112.623 114.554 0.219 0.000 2.864 14 T HA 0.670 5.020 4.350 0.001 0.000 0.299 14 T C -1.046 173.770 174.700 0.194 0.000 1.166 14 T CA -0.923 61.339 62.100 0.270 0.000 1.007 14 T CB 1.488 70.615 68.868 0.432 0.000 1.219 14 T HN 0.125 nan 8.240 nan 0.000 0.506 15 K N 1.679 122.192 120.400 0.188 0.000 2.471 15 K HA 0.587 4.907 4.320 0.001 0.000 0.252 15 K C -1.288 175.426 176.600 0.189 0.000 0.938 15 K CA -0.466 55.920 56.287 0.166 0.000 0.796 15 K CB 2.259 34.830 32.500 0.119 0.000 1.161 15 K HN 0.699 nan 8.250 nan 0.000 0.425 16 I N 2.283 122.998 120.570 0.242 0.000 2.406 16 I HA 0.271 4.441 4.170 0.001 0.000 0.290 16 I C -0.174 176.106 176.117 0.271 0.000 0.999 16 I CA -0.575 60.873 61.300 0.246 0.000 1.124 16 I CB 1.523 39.729 38.000 0.342 0.000 1.289 16 I HN 0.283 nan 8.210 nan 0.000 0.441 17 N N 6.885 125.666 118.700 0.134 0.000 2.399 17 N HA 0.603 5.343 4.740 0.001 0.000 0.295 17 N C -1.317 174.206 175.510 0.023 0.000 1.048 17 N CA -0.521 52.607 53.050 0.131 0.000 0.886 17 N CB 2.900 41.441 38.487 0.090 0.000 1.185 17 N HN 0.439 nan 8.380 nan 0.000 0.487 18 L N 1.286 122.556 121.223 0.079 0.000 2.385 18 L HA 0.440 4.780 4.340 0.001 0.000 0.273 18 L C -0.955 175.949 176.870 0.057 0.000 0.990 18 L CA -0.585 54.248 54.840 -0.013 0.000 0.821 18 L CB 1.574 43.560 42.059 -0.122 0.000 1.279 18 L HN 0.315 nan 8.230 nan 0.000 0.412 19 E N 3.662 123.848 120.200 -0.022 0.000 2.187 19 E HA 0.651 5.002 4.350 0.001 0.000 0.268 19 E C -0.643 175.836 176.600 -0.202 0.000 0.896 19 E CA -0.542 55.803 56.400 -0.092 0.000 0.766 19 E CB 2.153 31.810 29.700 -0.071 0.000 1.142 19 E HN 0.782 nan 8.360 nan 0.000 0.408 20 G N 1.585 110.046 108.800 -0.564 0.000 2.620 20 G HA2 0.666 4.626 3.960 0.001 0.000 0.301 20 G HA3 0.666 4.626 3.960 0.001 0.000 0.301 20 G C -1.406 172.974 174.900 -0.867 0.000 1.347 20 G CA -0.560 44.050 45.100 -0.816 0.000 0.971 20 G HN 0.356 nan 8.290 nan 0.000 0.488 21 L N 2.106 123.151 121.223 -0.297 0.000 2.504 21 L HA 0.521 4.862 4.340 0.001 0.000 0.265 21 L C -1.094 175.839 176.870 0.103 0.000 0.975 21 L CA -0.756 54.045 54.840 -0.065 0.000 0.864 21 L CB 1.903 43.928 42.059 -0.057 0.000 1.212 21 L HN 0.313 nan 8.230 nan 0.000 0.416 22 V N 4.993 125.059 119.914 0.255 0.000 2.384 22 V HA 0.702 4.822 4.120 0.001 0.000 0.287 22 V C 0.990 177.172 176.094 0.148 0.000 1.020 22 V CA 0.612 62.988 62.300 0.126 0.000 0.850 22 V CB 0.875 32.596 31.823 -0.169 0.000 0.987 22 V HN 1.038 nan 8.190 nan 0.000 0.436 23 G N 5.293 114.141 108.800 0.081 0.000 2.629 23 G HA2 -0.297 3.664 3.960 0.001 0.000 0.313 23 G HA3 -0.297 3.664 3.960 0.001 0.000 0.313 23 G C 0.339 175.301 174.900 0.103 0.000 1.217 23 G CA 0.747 45.898 45.100 0.085 0.000 0.994 23 G HN 0.656 nan 8.290 nan 0.000 0.549 24 D N 0.595 121.075 120.400 0.135 0.000 2.424 24 D HA 0.290 4.930 4.640 0.001 0.000 0.220 24 D C 0.263 176.670 176.300 0.177 0.000 1.150 24 D CA 0.038 54.111 54.000 0.122 0.000 0.831 24 D CB 0.122 40.977 40.800 0.092 0.000 0.981 24 D HN 0.460 nan 8.370 nan 0.000 0.500 25 H N 0.753 119.919 119.070 0.160 0.000 2.690 25 H HA 0.567 5.124 4.556 0.001 0.000 0.289 25 H C -0.211 175.299 175.328 0.303 0.000 1.089 25 H CA -0.479 55.715 56.048 0.242 0.000 1.299 25 H CB 0.476 30.440 29.762 0.337 0.000 1.405 25 H HN -0.028 nan 8.280 nan 0.000 0.463 26 A N 4.728 127.538 122.820 -0.016 0.000 2.322 26 A HA 0.553 4.873 4.320 0.001 0.000 0.269 26 A C -0.900 176.759 177.584 0.125 0.000 1.094 26 A CA -0.143 51.886 52.037 -0.013 0.000 0.807 26 A CB -0.059 18.905 19.000 -0.061 0.000 1.047 26 A HN 0.725 nan 8.150 nan 0.000 0.487 27 F N -1.601 118.401 119.950 0.087 0.000 2.773 27 F HA 0.751 5.278 4.527 0.001 0.000 0.314 27 F C -0.525 175.355 175.800 0.134 0.000 1.160 27 F CA -0.801 57.272 58.000 0.122 0.000 0.920 27 F CB 0.986 40.132 39.000 0.243 0.000 1.323 27 F HN 0.400 nan 8.300 nan 0.000 0.457 28 S N 1.589 117.496 115.700 0.345 0.000 2.549 28 S HA 0.860 5.330 4.470 0.001 0.000 0.280 28 S C -1.032 173.788 174.600 0.367 0.000 1.109 28 S CA -0.842 57.511 58.200 0.255 0.000 0.905 28 S CB 1.953 65.241 63.200 0.146 0.000 1.081 28 S HN 0.684 nan 8.310 nan 0.000 0.477 29 M N 1.655 121.492 119.600 0.395 0.000 2.575 29 M HA 0.520 5.000 4.480 0.001 0.000 0.284 29 M C -1.306 175.270 176.300 0.459 0.000 1.253 29 M CA -0.535 55.038 55.300 0.454 0.000 0.861 29 M CB 2.662 35.661 32.600 0.665 0.000 1.733 29 M HN 0.522 nan 8.290 nan 0.000 0.462 30 E N 0.182 120.570 120.200 0.313 0.000 2.272 30 E HA 0.671 5.021 4.350 0.001 0.000 0.269 30 E C -0.928 175.742 176.600 0.116 0.000 0.877 30 E CA -0.732 55.834 56.400 0.276 0.000 0.755 30 E CB 2.830 32.626 29.700 0.159 0.000 1.192 30 E HN 0.850 nan 8.360 nan 0.000 0.422 31 G N 0.744 109.704 108.800 0.267 0.000 2.495 31 G HA2 0.554 4.515 3.960 0.001 0.000 0.318 31 G HA3 0.554 4.515 3.960 0.001 0.000 0.318 31 G C -1.434 173.552 174.900 0.143 0.000 1.257 31 G CA -0.486 44.676 45.100 0.105 0.000 0.962 31 G HN 0.288 nan 8.290 nan 0.000 0.483 32 V N 1.740 121.694 119.914 0.066 0.000 2.668 32 V HA 0.972 5.093 4.120 0.001 0.000 0.304 32 V C 0.137 176.260 176.094 0.049 0.000 1.071 32 V CA 0.768 63.109 62.300 0.068 0.000 0.894 32 V CB 1.463 33.307 31.823 0.034 0.000 1.008 32 V HN 1.673 nan 8.190 nan 0.000 0.425 33 G N 5.210 114.051 108.800 0.068 0.000 2.450 33 G HA2 0.653 4.614 3.960 0.001 0.000 0.273 33 G HA3 0.653 4.614 3.960 0.001 0.000 0.273 33 G C -1.232 173.703 174.900 0.059 0.000 1.221 33 G CA 0.117 45.243 45.100 0.043 0.000 0.900 33 G HN 1.266 nan 8.290 nan 0.000 0.483 34 E N -1.897 118.313 120.200 0.017 0.000 2.429 34 E HA 0.677 5.028 4.350 0.001 0.000 0.280 34 E C -0.436 176.119 176.600 -0.076 0.000 1.068 34 E CA -0.743 55.684 56.400 0.045 0.000 0.837 34 E CB 1.662 31.395 29.700 0.055 0.000 1.357 34 E HN 1.684 nan 8.360 nan 0.000 0.455 35 G N 0.094 108.917 108.800 0.039 0.000 2.559 35 G HA2 0.396 4.356 3.960 0.001 0.000 0.291 35 G HA3 0.396 4.356 3.960 0.001 0.000 0.291 35 G C -1.921 173.168 174.900 0.316 0.000 1.424 35 G CA -0.977 44.100 45.100 -0.038 0.000 0.786 35 G HN 0.564 nan 8.290 nan 0.000 0.485 36 N N -0.181 118.682 118.700 0.271 0.000 2.476 36 N HA 0.368 5.109 4.740 0.001 0.000 0.257 36 N C 1.413 177.095 175.510 0.287 0.000 0.970 36 N CA -0.792 52.400 53.050 0.237 0.000 0.938 36 N CB 0.880 39.452 38.487 0.142 0.000 1.144 36 N HN 0.535 nan 8.380 nan 0.000 0.500 37 I N 0.719 121.432 120.570 0.240 0.000 3.444 37 I HA 0.074 4.244 4.170 0.001 0.000 0.287 37 I C 0.067 176.261 176.117 0.128 0.000 1.302 37 I CA 0.337 61.737 61.300 0.167 0.000 1.368 37 I CB 0.065 38.101 38.000 0.060 0.000 1.048 37 I HN 0.412 nan 8.210 nan 0.000 0.487 38 L N 0.270 121.564 121.223 0.118 0.000 2.425 38 L HA 0.211 4.551 4.340 0.001 0.000 0.215 38 L C 2.314 179.241 176.870 0.095 0.000 1.065 38 L CA 1.102 56.000 54.840 0.097 0.000 0.842 38 L CB -0.569 41.534 42.059 0.073 0.000 1.033 38 L HN 0.119 nan 8.230 nan 0.000 0.474 39 E N -0.050 120.212 120.200 0.103 0.000 2.340 39 E HA 0.191 4.541 4.350 0.001 0.000 0.194 39 E C 1.092 177.744 176.600 0.087 0.000 0.996 39 E CA 0.723 57.174 56.400 0.086 0.000 0.869 39 E CB 0.097 29.849 29.700 0.086 0.000 0.835 39 E HN 0.293 nan 8.360 nan 0.000 0.493 40 G N 2.624 111.499 108.800 0.126 0.000 2.298 40 G HA2 -0.247 3.713 3.960 0.001 0.000 0.287 40 G HA3 -0.247 3.713 3.960 0.001 0.000 0.287 40 G C 0.286 175.235 174.900 0.081 0.000 1.075 40 G CA 0.792 45.965 45.100 0.120 0.000 0.960 40 G HN 0.306 nan 8.290 nan 0.000 0.502 41 T N -2.810 111.794 114.554 0.083 0.000 2.924 41 T HA 0.853 5.203 4.350 0.001 0.000 0.291 41 T C -0.586 173.965 174.700 -0.248 0.000 1.045 41 T CA 0.053 62.128 62.100 -0.042 0.000 1.015 41 T CB 2.602 71.547 68.868 0.128 0.000 1.103 41 T HN 1.534 nan 8.240 nan 0.000 0.496 42 Q N 0.077 119.535 119.800 -0.571 0.000 2.545 42 Q HA 0.520 4.860 4.340 0.001 0.000 0.273 42 Q C -1.869 173.804 176.000 -0.545 0.000 0.975 42 Q CA -1.075 54.369 55.803 -0.599 0.000 0.876 42 Q CB 1.713 29.913 28.738 -0.898 0.000 1.472 42 Q HN 0.933 nan 8.270 nan 0.000 0.389 43 E N 0.793 120.871 120.200 -0.203 0.000 2.293 43 E HA 0.733 5.083 4.350 0.001 0.000 0.270 43 E C -1.599 174.984 176.600 -0.029 0.000 0.879 43 E CA -1.133 55.252 56.400 -0.026 0.000 0.756 43 E CB 2.827 32.623 29.700 0.160 0.000 1.208 43 E HN 0.487 nan 8.360 nan 0.000 0.428 44 V N 2.409 122.326 119.914 0.005 0.000 2.623 44 V HA 0.427 4.547 4.120 0.001 0.000 0.304 44 V C -1.426 174.660 176.094 -0.012 0.000 1.054 44 V CA -0.821 61.489 62.300 0.016 0.000 0.882 44 V CB 1.899 33.763 31.823 0.069 0.000 1.002 44 V HN 0.679 nan 8.190 nan 0.000 0.424 45 K N 6.669 127.048 120.400 -0.036 0.000 2.248 45 K HA 0.557 4.878 4.320 0.001 0.000 0.281 45 K C -0.808 175.708 176.600 -0.139 0.000 1.054 45 K CA -0.197 56.040 56.287 -0.084 0.000 0.903 45 K CB 0.794 33.247 32.500 -0.079 0.000 1.077 45 K HN 0.761 nan 8.250 nan 0.000 0.474 46 I N 2.272 122.719 120.570 -0.203 0.000 2.493 46 I HA 0.298 4.468 4.170 0.001 0.000 0.298 46 I C 0.041 176.057 176.117 -0.169 0.000 0.998 46 I CA -0.728 60.387 61.300 -0.308 0.000 1.137 46 I CB 2.061 39.781 38.000 -0.466 0.000 1.310 46 I HN 0.545 nan 8.210 nan 0.000 0.445 47 S N 3.843 119.500 115.700 -0.072 0.000 2.536 47 S HA 0.586 5.056 4.470 0.001 0.000 0.271 47 S C -0.915 173.816 174.600 0.218 0.000 1.134 47 S CA -0.847 57.459 58.200 0.177 0.000 0.897 47 S CB 1.715 64.918 63.200 0.005 0.000 1.094 47 S HN 0.247 nan 8.310 nan 0.000 0.473 48 V N 3.160 123.236 119.914 0.270 0.000 2.455 48 V HA 0.319 4.440 4.120 0.001 0.000 0.273 48 V C 1.637 177.848 176.094 0.196 0.000 1.045 48 V CA 0.313 62.721 62.300 0.180 0.000 0.976 48 V CB 0.445 32.289 31.823 0.035 0.000 0.993 48 V HN 1.173 nan 8.190 nan 0.000 0.475 49 T N 1.182 115.849 114.554 0.189 0.000 3.014 49 T HA 0.285 4.635 4.350 0.001 0.000 0.250 49 T C 0.480 175.255 174.700 0.125 0.000 1.060 49 T CA 0.102 62.291 62.100 0.149 0.000 1.040 49 T CB 0.285 69.235 68.868 0.136 0.000 0.971 49 T HN 0.511 nan 8.240 nan 0.000 0.497 50 K N -0.209 120.279 120.400 0.147 0.000 2.523 50 K HA 0.521 4.841 4.320 0.001 0.000 0.257 50 K C 0.007 176.701 176.600 0.156 0.000 0.932 50 K CA -0.381 55.978 56.287 0.120 0.000 0.812 50 K CB 2.044 34.603 32.500 0.099 0.000 1.326 50 K HN 0.152 nan 8.250 nan 0.000 0.433 51 G N 0.573 109.435 108.800 0.103 0.000 2.141 51 G HA2 -0.212 3.749 3.960 0.001 0.000 0.231 51 G HA3 -0.212 3.749 3.960 0.001 0.000 0.231 51 G C -0.014 174.980 174.900 0.158 0.000 0.984 51 G CA 0.001 45.165 45.100 0.107 0.000 0.660 51 G HN 0.766 nan 8.290 nan 0.000 0.525 52 A N 0.309 123.170 122.820 0.069 0.000 2.371 52 A HA 0.751 5.072 4.320 0.001 0.000 0.257 52 A C -1.200 176.385 177.584 0.001 0.000 1.089 52 A CA -0.670 51.359 52.037 -0.013 0.000 0.794 52 A CB 0.096 19.038 19.000 -0.096 0.000 1.029 52 A HN 0.279 nan 8.150 nan 0.000 0.488 53 P HA 0.415 nan 4.420 nan 0.000 0.285 53 P C -0.827 176.364 177.300 -0.182 0.000 1.259 53 P CA -0.375 62.642 63.100 -0.140 0.000 0.794 53 P CB 0.530 32.141 31.700 -0.148 0.000 0.940 54 L N 5.118 126.137 121.223 -0.341 0.000 2.455 54 L HA 0.129 4.469 4.340 0.001 0.000 0.272 54 L C -1.268 175.185 176.870 -0.696 0.000 1.174 54 L CA -1.248 53.198 54.840 -0.657 0.000 0.869 54 L CB 0.448 41.886 42.059 -1.035 0.000 1.130 54 L HN 0.336 nan 8.230 nan 0.000 0.474 55 P HA 0.057 nan 4.420 nan 0.000 0.249 55 P C -0.630 176.512 177.300 -0.264 0.000 1.229 55 P CA 0.438 63.282 63.100 -0.427 0.000 0.788 55 P CB 0.099 31.560 31.700 -0.398 0.000 1.072 56 F N -2.225 117.582 119.950 -0.238 0.000 2.611 56 F HA 0.831 5.359 4.527 0.001 0.000 0.324 56 F C -0.175 175.508 175.800 -0.196 0.000 1.061 56 F CA -2.670 55.210 58.000 -0.201 0.000 0.954 56 F CB 0.378 39.275 39.000 -0.171 0.000 1.301 56 F HN -0.294 nan 8.300 nan 0.000 0.482 57 A N 1.760 124.584 122.820 0.006 0.000 2.524 57 A HA 0.175 4.496 4.320 0.001 0.000 0.250 57 A C 0.719 178.321 177.584 0.029 0.000 1.078 57 A CA -0.243 51.750 52.037 -0.073 0.000 0.761 57 A CB -0.653 18.234 19.000 -0.189 0.000 1.012 57 A HN 0.992 nan 8.150 nan 0.000 0.500 58 F N 2.286 122.152 119.950 -0.140 0.000 2.192 58 F HA -0.230 4.297 4.527 0.001 0.000 0.301 58 F C 1.529 177.340 175.800 0.019 0.000 1.079 58 F CA 2.428 60.377 58.000 -0.085 0.000 1.303 58 F CB -0.027 38.902 39.000 -0.118 0.000 1.024 58 F HN 0.700 nan 8.300 nan 0.000 0.494 59 D N 1.202 121.492 120.400 -0.183 0.000 2.311 59 D HA -0.188 4.453 4.640 0.001 0.000 0.212 59 D C 2.289 178.570 176.300 -0.031 0.000 0.972 59 D CA 1.677 55.572 54.000 -0.175 0.000 0.887 59 D CB -0.470 40.291 40.800 -0.065 0.000 0.915 59 D HN 0.628 nan 8.370 nan 0.000 0.497 60 I N -0.969 119.576 120.570 -0.041 0.000 2.676 60 I HA -0.152 4.019 4.170 0.001 0.000 0.259 60 I C 2.113 178.239 176.117 0.014 0.000 1.194 60 I CA 0.720 62.151 61.300 0.218 0.000 1.473 60 I CB -0.304 37.814 38.000 0.196 0.000 1.096 60 I HN -0.134 nan 8.210 nan 0.000 0.443 61 V N -2.482 117.215 119.914 -0.363 0.000 3.649 61 V HA 0.187 4.308 4.120 0.001 0.000 0.275 61 V C 2.097 178.125 176.094 -0.111 0.000 1.281 61 V CA 0.744 62.803 62.300 -0.402 0.000 1.143 61 V CB -0.304 31.290 31.823 -0.382 0.000 0.892 61 V HN 0.325 nan 8.190 nan 0.000 0.441 62 S N 1.243 116.855 115.700 -0.146 0.000 2.370 62 S HA -0.138 4.333 4.470 0.001 0.000 0.226 62 S C 1.772 176.480 174.600 0.179 0.000 1.033 62 S CA 1.922 60.142 58.200 0.032 0.000 1.011 62 S CB -0.249 63.007 63.200 0.093 0.000 0.852 62 S HN 0.580 nan 8.310 nan 0.000 0.457 63 V N 1.234 121.267 119.914 0.199 0.000 3.217 63 V HA 0.029 4.149 4.120 0.001 0.000 0.264 63 V C 2.191 178.419 176.094 0.223 0.000 1.135 63 V CA 1.173 63.587 62.300 0.191 0.000 1.142 63 V CB -0.856 31.081 31.823 0.190 0.000 0.754 63 V HN 0.503 nan 8.190 nan 0.000 0.484 64 A N -1.026 121.930 122.820 0.226 0.000 2.021 64 A HA 0.213 4.533 4.320 0.001 0.000 0.216 64 A C 1.044 178.655 177.584 0.045 0.000 1.163 64 A CA 0.480 52.624 52.037 0.178 0.000 0.676 64 A CB -0.172 18.906 19.000 0.130 0.000 0.818 64 A HN 0.405 nan 8.150 nan 0.000 0.453 70 R N 1.476 121.958 120.500 -0.029 0.000 2.339 70 R HA 0.103 4.443 4.340 0.001 0.000 0.199 70 R C 1.442 177.544 176.300 -0.328 0.000 1.018 70 R CA 0.808 56.603 56.100 -0.507 0.000 1.036 70 R CB -0.224 29.007 30.300 -1.782 0.000 0.899 70 R HN 0.595 nan 8.270 nan 0.000 0.473 71 A N 0.226 122.978 122.820 -0.113 0.000 1.978 71 A HA -0.153 4.168 4.320 0.001 0.000 0.220 71 A C 0.758 178.237 177.584 -0.177 0.000 1.170 71 A CA 0.868 52.812 52.037 -0.154 0.000 0.636 71 A CB -0.416 18.227 19.000 -0.596 0.000 0.810 71 A HN 0.310 nan 8.150 nan 0.000 0.448 72 Y N 1.612 121.906 120.300 -0.009 0.000 2.735 72 Y HA 0.309 4.859 4.550 0.001 0.000 0.354 72 Y C 0.651 176.555 175.900 0.006 0.000 1.288 72 Y CA 0.296 58.415 58.100 0.030 0.000 1.836 72 Y CB -0.131 38.348 38.460 0.032 0.000 1.920 72 Y HN 0.259 nan 8.280 nan 0.000 0.438 73 T N -2.212 112.431 114.554 0.149 0.000 2.971 73 T HA 0.577 4.927 4.350 0.001 0.000 0.304 73 T C 0.120 174.921 174.700 0.168 0.000 1.038 73 T CA -0.974 61.194 62.100 0.113 0.000 1.007 73 T CB 1.470 70.418 68.868 0.134 0.000 1.055 73 T HN 0.473 nan 8.240 nan 0.000 0.451 74 G N 1.809 110.643 108.800 0.057 0.000 2.361 74 G HA2 0.474 4.434 3.960 0.001 0.000 0.260 74 G HA3 0.474 4.434 3.960 0.001 0.000 0.260 74 G C -1.336 173.561 174.900 -0.006 0.000 1.261 74 G CA -0.255 44.876 45.100 0.053 0.000 0.897 74 G HN 0.698 nan 8.290 nan 0.000 0.499 75 Y N 2.257 122.557 120.300 0.001 0.000 2.361 75 Y HA 0.387 4.937 4.550 0.001 0.000 0.337 75 Y C -1.775 174.111 175.900 -0.023 0.000 0.965 75 Y CA -1.651 56.435 58.100 -0.024 0.000 1.091 75 Y CB 2.416 40.861 38.460 -0.025 0.000 1.182 75 Y HN 0.455 nan 8.280 nan 0.000 0.450 76 P HA 0.132 nan 4.420 nan 0.000 0.271 76 P C -0.015 177.332 177.300 0.078 0.000 1.218 76 P CA -0.158 62.970 63.100 0.046 0.000 0.780 76 P CB 1.086 32.789 31.700 0.004 0.000 0.901 77 E N 0.527 120.763 120.200 0.060 0.000 2.160 77 E HA -0.195 4.155 4.350 0.001 0.000 0.195 77 E C 1.000 177.631 176.600 0.051 0.000 0.991 77 E CA 1.287 57.718 56.400 0.052 0.000 0.810 77 E CB -0.267 29.457 29.700 0.041 0.000 0.742 77 E HN 0.478 nan 8.360 nan 0.000 0.466 78 E N -0.225 120.010 120.200 0.058 0.000 2.476 78 E HA 0.157 4.507 4.350 0.001 0.000 0.191 78 E C -0.319 176.331 176.600 0.084 0.000 1.064 78 E CA 0.144 56.587 56.400 0.072 0.000 0.866 78 E CB 0.217 29.970 29.700 0.088 0.000 0.952 78 E HN 0.255 nan 8.360 nan 0.000 0.492 79 I N 0.430 121.029 120.570 0.048 0.000 2.436 79 I HA 0.223 4.394 4.170 0.001 0.000 0.289 79 I C -0.148 175.965 176.117 -0.007 0.000 1.010 79 I CA -0.888 60.408 61.300 -0.006 0.000 1.098 79 I CB 2.037 39.930 38.000 -0.179 0.000 1.266 79 I HN -0.250 nan 8.210 nan 0.000 0.434 80 S N 3.822 119.491 115.700 -0.052 0.000 2.544 80 S HA -0.040 4.431 4.470 0.001 0.000 0.290 80 S C 0.012 174.441 174.600 -0.285 0.000 1.276 80 S CA 0.047 58.183 58.200 -0.107 0.000 1.075 80 S CB 0.080 63.245 63.200 -0.059 0.000 0.849 80 S HN 0.533 nan 8.310 nan 0.000 0.494 81 D N 1.997 122.149 120.400 -0.414 0.000 2.485 81 D HA 0.101 4.741 4.640 0.001 0.000 0.221 81 D C 0.510 176.516 176.300 -0.491 0.000 1.112 81 D CA -0.658 52.842 54.000 -0.834 0.000 0.911 81 D CB 0.001 40.353 40.800 -0.746 0.000 1.019 81 D HN 0.581 nan 8.370 nan 0.000 0.516 82 Y N 3.435 123.320 120.300 -0.692 0.000 2.298 82 Y HA -0.211 4.339 4.550 0.001 0.000 0.287 82 Y C 0.876 176.315 175.900 -0.769 0.000 1.164 82 Y CA 1.701 59.358 58.100 -0.738 0.000 1.229 82 Y CB -0.128 37.751 38.460 -0.968 0.000 0.977 82 Y HN 0.358 nan 8.280 nan 0.000 0.538 83 F N -1.497 118.248 119.950 -0.341 0.000 2.179 83 F HA -0.070 4.457 4.527 0.001 0.000 0.292 83 F C 2.225 177.998 175.800 -0.044 0.000 1.089 83 F CA 0.731 58.511 58.000 -0.366 0.000 1.295 83 F CB -0.844 37.911 39.000 -0.409 0.000 1.041 83 F HN -0.125 nan 8.300 nan 0.000 0.487 84 L N 0.068 121.362 121.223 0.119 0.000 2.012 84 L HA -0.288 4.053 4.340 0.001 0.000 0.210 84 L C 2.327 179.290 176.870 0.155 0.000 1.073 84 L CA 1.587 56.534 54.840 0.178 0.000 0.748 84 L CB -0.694 41.396 42.059 0.051 0.000 0.891 84 L HN 0.234 nan 8.230 nan 0.000 0.431 85 Q N -0.796 118.975 119.800 -0.049 0.000 2.439 85 Q HA -0.152 4.189 4.340 0.001 0.000 0.211 85 Q C 2.039 177.944 176.000 -0.158 0.000 0.978 85 Q CA 1.400 57.141 55.803 -0.103 0.000 0.897 85 Q CB -0.101 28.532 28.738 -0.175 0.000 0.956 85 Q HN 0.585 nan 8.270 nan 0.000 0.483 86 S N -0.858 114.710 115.700 -0.221 0.000 2.558 86 S HA 0.068 4.538 4.470 0.001 0.000 0.217 86 S C 0.244 174.638 174.600 -0.343 0.000 0.975 86 S CA -0.348 57.637 58.200 -0.359 0.000 0.912 86 S CB 0.074 62.974 63.200 -0.500 0.000 0.776 86 S HN 0.078 nan 8.310 nan 0.000 0.526 87 F N 2.157 122.114 119.950 0.013 0.000 2.378 87 F HA 0.467 4.994 4.527 0.001 0.000 0.325 87 F C -1.502 174.311 175.800 0.022 0.000 1.097 87 F CA -2.350 55.683 58.000 0.056 0.000 1.079 87 F CB 0.624 39.694 39.000 0.118 0.000 1.240 87 F HN -0.106 nan 8.300 nan 0.000 0.519 88 P HA -0.031 nan 4.420 nan 0.000 0.231 88 P C 0.816 178.230 177.300 0.191 0.000 1.168 88 P CA 0.869 64.144 63.100 0.291 0.000 0.779 88 P CB 0.227 32.021 31.700 0.156 0.000 0.844 89 E N 0.102 120.310 120.200 0.014 0.000 2.085 89 E HA 0.105 4.455 4.350 0.001 0.000 0.194 89 E C 1.418 177.922 176.600 -0.160 0.000 0.994 89 E CA 1.605 57.970 56.400 -0.058 0.000 0.801 89 E CB -0.824 28.828 29.700 -0.080 0.000 0.743 89 E HN 0.293 nan 8.360 nan 0.000 0.453 90 G N -1.028 107.490 108.800 -0.470 0.000 2.466 90 G HA2 0.101 4.061 3.960 0.001 0.000 0.316 90 G HA3 0.101 4.061 3.960 0.001 0.000 0.316 90 G C -0.805 173.872 174.900 -0.372 0.000 1.270 90 G CA -0.579 44.099 45.100 -0.702 0.000 0.982 90 G HN 0.419 nan 8.290 nan 0.000 0.506 91 F N -1.923 117.837 119.950 -0.316 0.000 2.741 91 F HA 0.915 5.443 4.527 0.001 0.000 0.313 91 F C -0.035 175.770 175.800 0.008 0.000 1.153 91 F CA -0.112 57.816 58.000 -0.120 0.000 0.931 91 F CB 1.412 40.381 39.000 -0.052 0.000 1.335 91 F HN 1.399 nan 8.300 nan 0.000 0.460 92 T N -0.979 113.737 114.554 0.271 0.000 2.864 92 T HA 0.809 5.159 4.350 0.001 0.000 0.289 92 T C -1.459 173.487 174.700 0.410 0.000 1.082 92 T CA -0.721 61.456 62.100 0.128 0.000 1.009 92 T CB 2.117 70.994 68.868 0.014 0.000 1.234 92 T HN 1.454 nan 8.240 nan 0.000 0.526 93 Y N -1.595 118.807 120.300 0.170 0.000 2.571 93 Y HA 0.792 5.342 4.550 0.001 0.000 0.341 93 Y C -1.300 174.583 175.900 -0.027 0.000 1.076 93 Y CA -1.185 56.966 58.100 0.084 0.000 1.029 93 Y CB 1.689 40.193 38.460 0.074 0.000 1.308 93 Y HN 0.568 nan 8.280 nan 0.000 0.461 94 E N 3.227 123.533 120.200 0.176 0.000 2.176 94 E HA 0.349 4.700 4.350 0.001 0.000 0.267 94 E C -1.476 175.157 176.600 0.055 0.000 0.893 94 E CA -0.854 55.594 56.400 0.082 0.000 0.761 94 E CB 2.603 32.303 29.700 -0.001 0.000 1.133 94 E HN 0.748 nan 8.360 nan 0.000 0.409 95 R N 3.207 123.749 120.500 0.070 0.000 2.483 95 R HA 0.355 4.696 4.340 0.001 0.000 0.303 95 R C -1.242 175.001 176.300 -0.095 0.000 0.987 95 R CA -0.459 55.624 56.100 -0.028 0.000 0.881 95 R CB 0.783 31.108 30.300 0.043 0.000 1.177 95 R HN 0.377 nan 8.270 nan 0.000 0.451 96 N N 3.857 122.470 118.700 -0.145 0.000 2.362 96 N HA 0.484 5.224 4.740 0.001 0.000 0.298 96 N C -1.157 174.211 175.510 -0.238 0.000 1.048 96 N CA -0.452 52.486 53.050 -0.185 0.000 0.858 96 N CB 2.028 40.412 38.487 -0.171 0.000 1.218 96 N HN 0.399 nan 8.380 nan 0.000 0.488 97 I N 1.559 121.944 120.570 -0.308 0.000 2.582 97 I HA 0.445 4.616 4.170 0.001 0.000 0.292 97 I C -0.839 174.998 176.117 -0.466 0.000 1.066 97 I CA -0.831 60.206 61.300 -0.439 0.000 1.053 97 I CB 1.901 39.457 38.000 -0.741 0.000 1.241 97 I HN 0.313 nan 8.210 nan 0.000 0.421 98 R N 5.371 125.640 120.500 -0.386 0.000 2.422 98 R HA 0.459 4.799 4.340 0.001 0.000 0.307 98 R C -1.434 174.746 176.300 -0.199 0.000 1.004 98 R CA -0.643 55.307 56.100 -0.250 0.000 0.882 98 R CB 0.713 30.951 30.300 -0.104 0.000 1.164 98 R HN 0.341 nan 8.270 nan 0.000 0.489 99 Y N 1.506 121.845 120.300 0.066 0.000 2.379 99 Y HA -0.073 4.478 4.550 0.001 0.000 0.337 99 Y C 1.905 177.791 175.900 -0.024 0.000 1.238 99 Y CA -0.180 57.984 58.100 0.106 0.000 1.405 99 Y CB 0.882 39.521 38.460 0.298 0.000 1.310 99 Y HN 0.597 nan 8.280 nan 0.000 0.569 100 Q N 0.161 119.878 119.800 -0.139 0.000 2.437 100 Q HA -0.161 4.179 4.340 0.001 0.000 0.210 100 Q C 0.466 176.462 176.000 -0.006 0.000 0.972 100 Q CA 1.546 57.248 55.803 -0.167 0.000 0.903 100 Q CB -0.220 28.300 28.738 -0.362 0.000 0.967 100 Q HN 0.798 nan 8.270 nan 0.000 0.486 101 D N -0.633 119.860 120.400 0.155 0.000 2.350 101 D HA 0.094 4.734 4.640 0.001 0.000 0.213 101 D C 1.280 177.687 176.300 0.179 0.000 1.031 101 D CA 0.740 54.883 54.000 0.240 0.000 0.861 101 D CB 0.317 41.356 40.800 0.399 0.000 0.926 101 D HN 0.399 nan 8.370 nan 0.000 0.520 102 G N -0.398 108.503 108.800 0.169 0.000 2.238 102 G HA2 -0.158 3.802 3.960 0.001 0.000 0.217 102 G HA3 -0.158 3.802 3.960 0.001 0.000 0.217 102 G C 0.742 175.734 174.900 0.153 0.000 0.996 102 G CA 0.018 45.195 45.100 0.128 0.000 0.632 102 G HN 0.750 nan 8.290 nan 0.000 0.503 103 G N 0.248 109.192 108.800 0.240 0.000 2.630 103 G HA2 0.590 4.551 3.960 0.001 0.000 0.236 103 G HA3 0.590 4.551 3.960 0.001 0.000 0.236 103 G C 0.370 175.463 174.900 0.321 0.000 1.248 103 G CA 1.541 46.805 45.100 0.274 0.000 0.844 103 G HN 1.609 nan 8.290 nan 0.000 0.588 104 T N -2.573 112.113 114.554 0.220 0.000 2.883 104 T HA 0.773 5.124 4.350 0.001 0.000 0.301 104 T C -0.538 174.171 174.700 0.015 0.000 1.158 104 T CA -0.216 61.908 62.100 0.041 0.000 1.007 104 T CB 2.084 70.927 68.868 -0.041 0.000 1.186 104 T HN 1.653 nan 8.240 nan 0.000 0.499 105 A N 1.650 124.364 122.820 -0.178 0.000 2.475 105 A HA 0.790 5.110 4.320 0.001 0.000 0.301 105 A C -1.282 176.105 177.584 -0.329 0.000 1.059 105 A CA -0.941 50.916 52.037 -0.300 0.000 0.710 105 A CB 1.263 20.021 19.000 -0.403 0.000 1.288 105 A HN 0.789 nan 8.150 nan 0.000 0.408 106 I N 2.266 122.620 120.570 -0.360 0.000 2.439 106 I HA 0.427 4.598 4.170 0.001 0.000 0.285 106 I C -0.724 175.229 176.117 -0.274 0.000 1.021 106 I CA -0.672 60.475 61.300 -0.255 0.000 1.091 106 I CB 0.926 38.819 38.000 -0.179 0.000 1.242 106 I HN 0.270 nan 8.210 nan 0.000 0.439 107 V N 6.733 126.550 119.914 -0.162 0.000 2.448 107 V HA 0.479 4.599 4.120 0.001 0.000 0.295 107 V C -0.069 176.015 176.094 -0.016 0.000 1.025 107 V CA -0.791 61.477 62.300 -0.054 0.000 0.859 107 V CB 2.159 34.060 31.823 0.130 0.000 0.988 107 V HN 0.602 nan 8.190 nan 0.000 0.431 108 K N 2.662 122.998 120.400 -0.106 0.000 2.502 108 K HA 0.676 4.996 4.320 0.001 0.000 0.254 108 K C -0.666 175.741 176.600 -0.322 0.000 0.947 108 K CA -0.188 55.985 56.287 -0.191 0.000 0.834 108 K CB 2.082 34.506 32.500 -0.128 0.000 1.112 108 K HN 0.639 nan 8.250 nan 0.000 0.427 109 S N 1.757 117.086 115.700 -0.619 0.000 2.566 109 S HA 0.349 4.820 4.470 0.001 0.000 0.298 109 S C -1.711 172.625 174.600 -0.441 0.000 1.083 109 S CA -0.741 57.091 58.200 -0.614 0.000 0.978 109 S CB 1.170 63.763 63.200 -1.011 0.000 1.073 109 S HN 0.652 nan 8.310 nan 0.000 0.491 110 D N 2.759 122.977 120.400 -0.303 0.000 2.696 110 D HA 0.373 5.013 4.640 0.001 0.000 0.251 110 D C -1.389 174.759 176.300 -0.253 0.000 1.188 110 D CA -0.388 53.464 54.000 -0.247 0.000 0.876 110 D CB 1.099 41.806 40.800 -0.155 0.000 1.334 110 D HN 0.363 nan 8.370 nan 0.000 0.540 111 I N 2.688 123.022 120.570 -0.393 0.000 2.328 111 I HA 0.236 4.406 4.170 0.001 0.000 0.287 111 I C 0.351 176.362 176.117 -0.178 0.000 1.012 111 I CA -0.179 60.905 61.300 -0.360 0.000 1.195 111 I CB 1.472 38.998 38.000 -0.789 0.000 1.350 111 I HN 0.147 nan 8.210 nan 0.000 0.464 112 S N 5.603 121.314 115.700 0.019 0.000 2.689 112 S HA 0.763 5.234 4.470 0.001 0.000 0.306 112 S C -0.971 173.807 174.600 0.297 0.000 1.104 112 S CA -0.665 57.606 58.200 0.117 0.000 0.973 112 S CB 2.053 65.284 63.200 0.053 0.000 1.121 112 S HN 0.422 nan 8.310 nan 0.000 0.523 113 L N 1.659 123.054 121.223 0.287 0.000 2.341 113 L HA 0.628 4.968 4.340 0.001 0.000 0.278 113 L C -0.254 176.681 176.870 0.109 0.000 1.005 113 L CA 0.082 55.071 54.840 0.248 0.000 0.818 113 L CB 1.300 43.554 42.059 0.325 0.000 1.259 113 L HN 0.764 nan 8.230 nan 0.000 0.418 117 K N 0.879 121.172 120.400 -0.179 0.000 2.426 117 K HA 0.639 4.959 4.320 0.001 0.000 0.254 117 K C -0.613 175.939 176.600 -0.081 0.000 0.936 117 K CA -1.017 55.175 56.287 -0.158 0.000 0.801 117 K CB 1.176 33.653 32.500 -0.038 0.000 1.139 117 K HN 0.026 nan 8.250 nan 0.000 0.424 118 F N 5.263 125.226 119.950 0.021 0.000 2.538 118 F HA 0.105 4.633 4.527 0.001 0.000 0.382 118 F C 0.458 176.297 175.800 0.066 0.000 1.069 118 F CA -0.669 57.355 58.000 0.040 0.000 1.138 118 F CB 0.311 39.328 39.000 0.029 0.000 1.068 118 F HN 0.222 nan 8.300 nan 0.000 0.556 119 I N 5.734 126.445 120.570 0.236 0.000 2.301 119 I HA 0.187 4.357 4.170 0.001 0.000 0.292 119 I C -0.162 176.016 176.117 0.101 0.000 1.046 119 I CA -0.555 60.830 61.300 0.143 0.000 1.282 119 I CB 0.715 38.771 38.000 0.093 0.000 1.409 119 I HN 0.136 nan 8.210 nan 0.000 0.484 120 V N 7.316 127.285 119.914 0.093 0.000 2.448 120 V HA 0.459 4.580 4.120 0.001 0.000 0.295 120 V C -0.197 175.896 176.094 -0.002 0.000 1.025 120 V CA -0.804 61.512 62.300 0.027 0.000 0.859 120 V CB 1.789 33.645 31.823 0.055 0.000 0.988 120 V HN 0.675 nan 8.190 nan 0.000 0.431 121 N N 2.566 121.232 118.700 -0.056 0.000 2.284 121 N HA 0.816 5.556 4.740 0.001 0.000 0.300 121 N C -1.366 174.071 175.510 -0.122 0.000 1.047 121 N CA -0.531 52.480 53.050 -0.065 0.000 0.821 121 N CB 2.615 41.074 38.487 -0.046 0.000 1.337 121 N HN 0.469 nan 8.380 nan 0.000 0.482 122 V N 0.828 120.667 119.914 -0.124 0.000 2.777 122 V HA 0.341 4.462 4.120 0.001 0.000 0.306 122 V C -1.200 174.840 176.094 -0.090 0.000 1.112 122 V CA -0.770 61.441 62.300 -0.148 0.000 0.917 122 V CB 2.115 33.828 31.823 -0.184 0.000 1.018 122 V HN 0.601 nan 8.190 nan 0.000 0.426 123 D N 2.902 123.256 120.400 -0.077 0.000 2.233 123 D HA 0.549 5.189 4.640 0.001 0.000 0.240 123 D C -1.135 175.173 176.300 0.014 0.000 1.074 123 D CA 0.144 54.118 54.000 -0.044 0.000 0.838 123 D CB 1.530 42.286 40.800 -0.074 0.000 1.124 123 D HN 0.445 nan 8.370 nan 0.000 0.475 124 F N 3.093 122.976 119.950 -0.113 0.000 2.434 124 F HA 0.369 4.897 4.527 0.001 0.000 0.355 124 F C -0.591 175.154 175.800 -0.091 0.000 1.115 124 F CA -0.846 57.113 58.000 -0.068 0.000 1.010 124 F CB 0.764 39.766 39.000 0.002 0.000 1.234 124 F HN 0.023 nan 8.300 nan 0.000 0.439 125 K N 5.214 125.366 120.400 -0.415 0.000 2.413 125 K HA 0.842 5.162 4.320 0.001 0.000 0.257 125 K C -1.637 174.750 176.600 -0.355 0.000 0.946 125 K CA -0.637 55.495 56.287 -0.258 0.000 0.823 125 K CB 1.509 33.910 32.500 -0.163 0.000 1.109 125 K HN 0.661 nan 8.250 nan 0.000 0.427 126 A N 3.892 126.609 122.820 -0.172 0.000 2.386 126 A HA 0.754 5.075 4.320 0.001 0.000 0.311 126 A C -1.330 176.243 177.584 -0.019 0.000 1.068 126 A CA -0.814 51.164 52.037 -0.098 0.000 0.743 126 A CB 1.387 20.390 19.000 0.005 0.000 1.258 126 A HN 0.557 nan 8.150 nan 0.000 0.429 127 K N 0.661 121.065 120.400 0.007 0.000 2.480 127 K HA 0.496 4.817 4.320 0.001 0.000 0.258 127 K C -1.134 175.493 176.600 0.045 0.000 0.990 127 K CA -0.460 55.838 56.287 0.020 0.000 0.857 127 K CB 1.550 34.055 32.500 0.008 0.000 1.384 127 K HN 0.741 nan 8.250 nan 0.000 0.446 128 D N 0.470 120.894 120.400 0.039 0.000 2.947 128 D HA -0.171 4.470 4.640 0.001 0.000 0.224 128 D C -0.500 175.838 176.300 0.064 0.000 1.132 128 D CA 0.508 54.539 54.000 0.052 0.000 0.801 128 D CB -0.873 39.963 40.800 0.060 0.000 1.097 128 D HN 0.091 nan 8.370 nan 0.000 0.431 129 L N 0.856 122.098 121.223 0.032 0.000 2.349 129 L HA 0.213 4.553 4.340 0.001 0.000 0.275 129 L C 1.019 177.898 176.870 0.016 0.000 1.115 129 L CA -0.033 54.811 54.840 0.007 0.000 0.820 129 L CB 0.566 42.583 42.059 -0.071 0.000 1.135 129 L HN -0.153 nan 8.230 nan 0.000 0.445 130 R N 2.488 123.007 120.500 0.032 0.000 2.480 130 R HA -0.037 4.303 4.340 0.001 0.000 0.303 130 R C 1.276 177.570 176.300 -0.011 0.000 0.985 130 R CA 0.105 56.219 56.100 0.024 0.000 1.051 130 R CB -0.399 29.924 30.300 0.039 0.000 0.935 130 R HN 0.378 nan 8.270 nan 0.000 0.410 131 R N 2.413 122.912 120.500 -0.002 0.000 2.133 131 R HA -0.107 4.233 4.340 0.001 0.000 0.247 131 R C 1.113 177.396 176.300 -0.027 0.000 1.151 131 R CA 1.740 57.834 56.100 -0.011 0.000 0.971 131 R CB 0.056 30.355 30.300 -0.001 0.000 0.866 131 R HN 0.428 nan 8.270 nan 0.000 0.447 132 M N -0.527 119.059 119.600 -0.023 0.000 2.383 132 M HA 0.269 4.750 4.480 0.001 0.000 0.247 132 M C 0.713 176.980 176.300 -0.055 0.000 1.117 132 M CA 0.011 55.291 55.300 -0.033 0.000 0.995 132 M CB 0.050 32.641 32.600 -0.015 0.000 1.480 132 M HN 0.060 nan 8.290 nan 0.000 0.485 133 G N 1.679 110.432 108.800 -0.079 0.000 2.653 133 G HA2 0.282 4.243 3.960 0.001 0.000 0.265 133 G HA3 0.282 4.243 3.960 0.001 0.000 0.265 133 G C -1.833 172.926 174.900 -0.234 0.000 1.237 133 G CA -0.748 44.261 45.100 -0.153 0.000 0.946 133 G HN 0.151 nan 8.290 nan 0.000 0.522 134 P HA 0.018 nan 4.420 nan 0.000 0.229 134 P C 1.727 178.816 177.300 -0.351 0.000 1.160 134 P CA 0.044 62.935 63.100 -0.349 0.000 0.777 134 P CB 0.235 31.686 31.700 -0.414 0.000 0.814 135 V N -0.573 119.098 119.914 -0.404 0.000 2.346 135 V HA -0.152 3.969 4.120 0.001 0.000 0.244 135 V C 2.306 178.305 176.094 -0.158 0.000 1.037 135 V CA 1.613 63.734 62.300 -0.299 0.000 1.029 135 V CB -0.903 30.732 31.823 -0.314 0.000 0.663 135 V HN 0.040 nan 8.190 nan 0.000 0.454 136 M N -0.735 118.786 119.600 -0.132 0.000 2.288 136 M HA -0.020 4.460 4.480 0.001 0.000 0.266 136 M C 1.995 178.240 176.300 -0.091 0.000 1.072 136 M CA 1.243 56.500 55.300 -0.070 0.000 1.132 136 M CB -1.045 31.523 32.600 -0.053 0.000 1.386 136 M HN 0.299 nan 8.290 nan 0.000 0.432 137 Q N 0.557 120.289 119.800 -0.114 0.000 2.451 137 Q HA 0.055 4.395 4.340 0.001 0.000 0.206 137 Q C 0.013 175.944 176.000 -0.114 0.000 0.947 137 Q CA 0.158 55.899 55.803 -0.104 0.000 0.937 137 Q CB 0.056 28.736 28.738 -0.097 0.000 1.025 137 Q HN 0.573 nan 8.270 nan 0.000 0.511 138 Q N 0.839 120.557 119.800 -0.137 0.000 2.459 138 Q HA -0.153 4.187 4.340 0.001 0.000 0.314 138 Q C -0.808 175.117 176.000 -0.124 0.000 1.432 138 Q CA 0.573 56.293 55.803 -0.138 0.000 0.823 138 Q CB -1.270 27.391 28.738 -0.128 0.000 1.124 138 Q HN 0.372 nan 8.270 nan 0.000 0.392 139 D N 0.063 120.379 120.400 -0.139 0.000 2.395 139 D HA 0.178 4.818 4.640 0.001 0.000 0.213 139 D C 0.521 176.757 176.300 -0.107 0.000 1.110 139 D CA 0.120 54.054 54.000 -0.109 0.000 0.835 139 D CB 0.448 41.188 40.800 -0.100 0.000 0.965 139 D HN 0.428 nan 8.370 nan 0.000 0.505 140 I N 1.447 121.930 120.570 -0.145 0.000 2.352 140 I HA -0.010 4.160 4.170 0.001 0.000 0.290 140 I C 1.639 177.711 176.117 -0.076 0.000 1.036 140 I CA -0.415 60.801 61.300 -0.141 0.000 1.336 140 I CB 1.942 39.746 38.000 -0.326 0.000 1.407 140 I HN -0.272 nan 8.210 nan 0.000 0.497 141 V N 5.926 125.825 119.914 -0.025 0.000 2.302 141 V HA 0.117 4.238 4.120 0.001 0.000 0.243 141 V C 1.129 177.253 176.094 0.050 0.000 1.036 141 V CA 1.611 63.914 62.300 0.006 0.000 1.020 141 V CB -0.628 31.200 31.823 0.009 0.000 0.657 141 V HN 1.010 nan 8.190 nan 0.000 0.453 142 G N -1.702 107.161 108.800 0.106 0.000 2.435 142 G HA2 0.459 4.419 3.960 0.001 0.000 0.296 142 G HA3 0.459 4.419 3.960 0.001 0.000 0.296 142 G C -1.436 173.654 174.900 0.317 0.000 1.240 142 G CA -0.841 44.368 45.100 0.182 0.000 0.872 142 G HN 0.028 nan 8.290 nan 0.000 0.480 143 M N 0.590 120.366 119.600 0.293 0.000 2.363 143 M HA 0.490 4.970 4.480 0.001 0.000 0.343 143 M C -0.008 176.392 176.300 0.166 0.000 1.165 143 M CA -0.657 54.800 55.300 0.263 0.000 1.046 143 M CB 1.993 34.715 32.600 0.203 0.000 1.648 143 M HN 0.496 nan 8.290 nan 0.000 0.452 144 Q N 2.892 122.775 119.800 0.138 0.000 2.312 144 Q HA 0.415 4.756 4.340 0.001 0.000 0.236 144 Q C -2.301 173.724 176.000 0.041 0.000 0.965 144 Q CA -1.205 54.661 55.803 0.105 0.000 0.894 144 Q CB 0.740 29.547 28.738 0.115 0.000 1.225 144 Q HN 0.239 nan 8.270 nan 0.000 0.478 145 P HA 0.115 nan 4.420 nan 0.000 0.270 145 P C -1.358 175.922 177.300 -0.033 0.000 1.223 145 P CA -0.116 62.980 63.100 -0.006 0.000 0.785 145 P CB 0.833 32.518 31.700 -0.026 0.000 0.923 146 S N 0.074 115.739 115.700 -0.058 0.000 2.661 146 S HA 0.628 5.098 4.470 0.001 0.000 0.285 146 S C -1.616 172.943 174.600 -0.068 0.000 1.138 146 S CA -0.700 57.483 58.200 -0.028 0.000 0.855 146 S CB 0.951 64.119 63.200 -0.055 0.000 1.136 146 S HN 0.262 nan 8.310 nan 0.000 0.484 147 Y N 0.542 120.871 120.300 0.049 0.000 2.338 147 Y HA 0.474 5.024 4.550 0.001 0.000 0.328 147 Y C 0.235 176.228 175.900 0.155 0.000 0.965 147 Y CA -0.439 57.703 58.100 0.069 0.000 1.208 147 Y CB 1.479 39.892 38.460 -0.079 0.000 1.132 147 Y HN 0.841 nan 8.280 nan 0.000 0.469 148 E N 2.073 122.474 120.200 0.335 0.000 2.227 148 E HA 0.352 4.702 4.350 0.001 0.000 0.282 148 E C -0.735 176.008 176.600 0.239 0.000 1.015 148 E CA -0.350 56.215 56.400 0.275 0.000 0.823 148 E CB 0.813 30.701 29.700 0.315 0.000 1.081 148 E HN 0.489 nan 8.360 nan 0.000 0.396 149 S N 5.221 121.019 115.700 0.162 0.000 2.439 149 S HA 0.292 4.763 4.470 0.001 0.000 0.282 149 S C -0.291 174.195 174.600 -0.190 0.000 1.170 149 S CA -0.583 57.563 58.200 -0.090 0.000 1.054 149 S CB 0.382 63.642 63.200 0.101 0.000 0.956 149 S HN 0.437 nan 8.310 nan 0.000 0.490 150 M N 4.706 123.979 119.600 -0.546 0.000 2.227 150 M HA 0.463 4.944 4.480 0.001 0.000 0.335 150 M C -0.900 175.152 176.300 -0.413 0.000 1.053 150 M CA -0.777 54.223 55.300 -0.499 0.000 0.973 150 M CB 0.489 32.639 32.600 -0.750 0.000 1.623 150 M HN 0.688 nan 8.290 nan 0.000 0.434 151 Y N -1.257 118.901 120.300 -0.236 0.000 2.544 151 Y HA 0.675 5.226 4.550 0.001 0.000 0.342 151 Y C -0.020 175.837 175.900 -0.072 0.000 1.062 151 Y CA -1.358 56.687 58.100 -0.092 0.000 1.023 151 Y CB 0.578 39.075 38.460 0.062 0.000 1.308 151 Y HN 0.690 nan 8.280 nan 0.000 0.457 152 T N 1.879 116.468 114.554 0.059 0.000 2.930 152 T HA 0.212 4.562 4.350 0.001 0.000 0.306 152 T C -0.566 174.157 174.700 0.038 0.000 1.045 152 T CA 0.024 62.096 62.100 -0.047 0.000 1.134 152 T CB -0.109 68.739 68.868 -0.033 0.000 0.961 152 T HN 0.776 nan 8.240 nan 0.000 0.545 153 N N 4.094 122.764 118.700 -0.050 0.000 2.623 153 N HA 0.428 5.168 4.740 0.001 0.000 0.256 153 N C 0.529 176.026 175.510 -0.022 0.000 1.045 153 N CA -0.034 53.020 53.050 0.005 0.000 0.863 153 N CB 0.124 38.615 38.487 0.007 0.000 1.182 153 N HN 0.608 nan 8.380 nan 0.000 0.523 154 V N 2.003 121.915 119.914 -0.004 0.000 0.683 154 V HA -0.474 3.646 4.120 0.001 0.000 0.092 154 V C 1.617 177.702 176.094 -0.014 0.000 0.896 154 V CA 2.365 64.663 62.300 -0.004 0.000 3.121 154 V CB -1.755 30.070 31.823 0.003 0.000 0.258 154 V HN 0.695 nan 8.190 nan 0.000 0.207 155 T N 0.168 114.718 114.554 -0.006 0.000 3.065 155 T HA 0.237 4.588 4.350 0.001 0.000 0.252 155 T C 0.540 175.242 174.700 0.004 0.000 1.099 155 T CA 1.083 63.197 62.100 0.023 0.000 1.063 155 T CB 0.190 69.084 68.868 0.043 0.000 0.948 155 T HN 0.581 nan 8.240 nan 0.000 0.506 156 S N 0.566 116.213 115.700 -0.088 0.000 2.722 156 S HA 0.673 5.144 4.470 0.001 0.000 0.292 156 S C -0.353 173.984 174.600 -0.439 0.000 1.135 156 S CA -0.719 57.373 58.200 -0.181 0.000 1.003 156 S CB 1.843 64.995 63.200 -0.080 0.000 1.067 156 S HN 0.026 nan 8.310 nan 0.000 0.546 157 V N 1.665 121.254 119.914 -0.543 0.000 2.715 157 V HA 0.542 4.663 4.120 0.001 0.000 0.310 157 V C -0.634 175.349 176.094 -0.185 0.000 1.054 157 V CA -0.611 61.414 62.300 -0.457 0.000 0.928 157 V CB 1.612 33.036 31.823 -0.666 0.000 1.007 157 V HN 0.701 nan 8.190 nan 0.000 0.437 158 I N 2.510 122.855 120.570 -0.375 0.000 2.433 158 I HA 0.657 4.827 4.170 0.001 0.000 0.292 158 I C 0.504 176.411 176.117 -0.350 0.000 1.001 158 I CA -0.336 60.699 61.300 -0.442 0.000 1.119 158 I CB 2.003 39.513 38.000 -0.816 0.000 1.289 158 I HN 0.750 nan 8.210 nan 0.000 0.438 159 G N 4.857 113.637 108.800 -0.032 0.000 2.470 159 G HA2 0.637 4.597 3.960 0.001 0.000 0.320 159 G HA3 0.637 4.597 3.960 0.001 0.000 0.320 159 G C -1.050 173.879 174.900 0.049 0.000 1.245 159 G CA -0.277 44.874 45.100 0.085 0.000 0.935 159 G HN 0.599 nan 8.290 nan 0.000 0.476 160 E N 0.028 120.299 120.200 0.118 0.000 2.293 160 E HA 0.567 4.917 4.350 0.001 0.000 0.270 160 E C -1.508 175.198 176.600 0.178 0.000 0.879 160 E CA -0.637 55.873 56.400 0.183 0.000 0.756 160 E CB 2.846 32.716 29.700 0.284 0.000 1.208 160 E HN 0.514 nan 8.360 nan 0.000 0.428 161 C N 3.115 122.521 119.300 0.176 0.000 3.181 161 C HA 0.397 4.858 4.460 0.001 0.000 0.362 161 C C -1.865 173.154 174.990 0.048 0.000 1.125 161 C CA -0.640 58.437 59.018 0.098 0.000 1.265 161 C CB 0.768 28.541 27.740 0.055 0.000 1.632 161 C HN 0.621 nan 8.230 nan 0.000 0.525 162 I N 6.226 126.770 120.570 -0.042 0.000 2.315 162 I HA 0.423 4.593 4.170 0.001 0.000 0.291 162 I C 0.168 176.150 176.117 -0.226 0.000 1.006 162 I CA -0.429 60.795 61.300 -0.127 0.000 1.265 162 I CB 0.846 38.771 38.000 -0.125 0.000 1.387 162 I HN 0.412 nan 8.210 nan 0.000 0.475 163 I N 5.226 125.517 120.570 -0.464 0.000 2.392 163 I HA 0.481 4.651 4.170 0.001 0.000 0.295 163 I C 0.489 176.242 176.117 -0.606 0.000 0.985 163 I CA -0.604 60.312 61.300 -0.639 0.000 1.221 163 I CB 1.606 38.931 38.000 -1.125 0.000 1.366 163 I HN 0.569 nan 8.210 nan 0.000 0.467 164 A N 6.880 129.485 122.820 -0.358 0.000 2.291 164 A HA 0.677 4.997 4.320 0.001 0.000 0.311 164 A C -0.889 176.699 177.584 0.007 0.000 1.224 164 A CA -0.435 51.520 52.037 -0.137 0.000 0.821 164 A CB 0.272 19.267 19.000 -0.009 0.000 1.172 164 A HN 0.402 nan 8.150 nan 0.000 0.494 165 F N 1.801 121.887 119.950 0.227 0.000 2.427 165 F HA 0.321 4.848 4.527 0.001 0.000 0.352 165 F C 0.975 176.862 175.800 0.145 0.000 1.100 165 F CA -0.134 57.994 58.000 0.214 0.000 1.191 165 F CB 1.109 40.268 39.000 0.266 0.000 1.128 165 F HN 0.548 nan 8.300 nan 0.000 0.533 166 K N 4.130 124.654 120.400 0.207 0.000 2.218 166 K HA 0.491 4.811 4.320 0.001 0.000 0.276 166 K C -0.683 175.871 176.600 -0.077 0.000 1.022 166 K CA -0.360 55.793 56.287 -0.224 0.000 0.946 166 K CB 0.631 33.035 32.500 -0.159 0.000 1.000 166 K HN 0.616 nan 8.250 nan 0.000 0.468 167 L N 2.646 123.782 121.223 -0.145 0.000 2.376 167 L HA 0.220 4.560 4.340 0.001 0.000 0.267 167 L C 1.635 178.466 176.870 -0.065 0.000 1.035 167 L CA -0.646 54.156 54.840 -0.063 0.000 0.800 167 L CB 1.049 43.091 42.059 -0.028 0.000 1.290 167 L HN 0.755 nan 8.230 nan 0.000 0.462 168 Q N -0.033 119.739 119.800 -0.047 0.000 2.224 168 Q HA -0.139 4.201 4.340 0.001 0.000 0.203 168 Q C 1.692 177.676 176.000 -0.027 0.000 0.970 168 Q CA 1.850 57.631 55.803 -0.036 0.000 0.865 168 Q CB 0.184 28.899 28.738 -0.037 0.000 0.922 168 Q HN 0.932 nan 8.270 nan 0.000 0.445 169 T N -4.324 110.216 114.554 -0.023 0.000 3.055 169 T HA 0.128 4.479 4.350 0.001 0.000 0.265 169 T C 1.310 176.008 174.700 -0.003 0.000 1.111 169 T CA 0.970 63.065 62.100 -0.008 0.000 1.118 169 T CB 0.284 69.154 68.868 0.003 0.000 0.909 169 T HN 0.459 nan 8.240 nan 0.000 0.501 170 G N 0.521 109.305 108.800 -0.026 0.000 2.176 170 G HA2 -0.207 3.753 3.960 0.001 0.000 0.232 170 G HA3 -0.207 3.753 3.960 0.001 0.000 0.232 170 G C 0.033 174.927 174.900 -0.011 0.000 0.986 170 G CA 0.119 45.208 45.100 -0.019 0.000 0.643 170 G HN 0.784 nan 8.290 nan 0.000 0.522 171 K N 0.591 120.985 120.400 -0.010 0.000 2.102 171 K HA 0.694 5.014 4.320 0.001 0.000 0.244 171 K C 0.020 176.602 176.600 -0.030 0.000 1.021 171 K CA -0.449 55.877 56.287 0.065 0.000 0.913 171 K CB 0.270 32.819 32.500 0.082 0.000 1.062 171 K HN 0.405 nan 8.250 nan 0.000 0.485 172 H N -0.223 118.930 119.070 0.139 0.000 2.679 172 H HA 0.496 5.053 4.556 0.001 0.000 0.367 172 H C -1.482 174.009 175.328 0.272 0.000 1.162 172 H CA -0.496 55.663 56.048 0.185 0.000 1.181 172 H CB 1.214 31.046 29.762 0.117 0.000 1.693 172 H HN 0.410 nan 8.280 nan 0.000 0.538 173 F N 1.903 122.016 119.950 0.271 0.000 2.539 173 F HA 0.475 5.002 4.527 0.001 0.000 0.318 173 F C -0.624 175.324 175.800 0.247 0.000 1.135 173 F CA -0.419 57.739 58.000 0.263 0.000 0.915 173 F CB 1.428 40.612 39.000 0.307 0.000 1.176 173 F HN 0.610 nan 8.300 nan 0.000 0.440 174 T N 2.549 116.977 114.554 -0.209 0.000 2.942 174 T HA 0.722 5.072 4.350 0.001 0.000 0.289 174 T C -1.138 173.474 174.700 -0.147 0.000 1.044 174 T CA -0.604 61.387 62.100 -0.181 0.000 1.023 174 T CB 1.932 70.708 68.868 -0.153 0.000 1.123 174 T HN 0.667 nan 8.240 nan 0.000 0.512 175 Y N -1.435 118.765 120.300 -0.167 0.000 2.581 175 Y HA 0.654 5.204 4.550 0.001 0.000 0.345 175 Y C -0.586 175.261 175.900 -0.087 0.000 1.036 175 Y CA -1.409 56.595 58.100 -0.160 0.000 1.042 175 Y CB 1.408 39.700 38.460 -0.281 0.000 1.289 175 Y HN 1.030 nan 8.280 nan 0.000 0.471 176 H N 4.305 123.404 119.070 0.048 0.000 2.504 176 H HA 0.525 5.081 4.556 0.001 0.000 0.322 176 H C -1.406 173.960 175.328 0.062 0.000 1.055 176 H CA -0.974 55.076 56.048 0.005 0.000 1.231 176 H CB 1.234 30.984 29.762 -0.021 0.000 1.417 176 H HN 0.887 nan 8.280 nan 0.000 0.472 177 M N 5.741 125.483 119.600 0.237 0.000 2.383 177 M HA 0.334 4.815 4.480 0.001 0.000 0.325 177 M C -1.223 175.077 176.300 -0.000 0.000 1.092 177 M CA -0.789 54.554 55.300 0.072 0.000 0.961 177 M CB 1.272 33.965 32.600 0.154 0.000 1.672 177 M HN 0.646 nan 8.290 nan 0.000 0.438 178 R N 2.886 123.307 120.500 -0.131 0.000 2.502 178 R HA 0.547 4.887 4.340 0.001 0.000 0.300 178 R C -1.760 174.440 176.300 -0.167 0.000 0.984 178 R CA -0.295 55.739 56.100 -0.110 0.000 0.882 178 R CB 1.799 32.016 30.300 -0.139 0.000 1.180 178 R HN 0.731 nan 8.270 nan 0.000 0.444 179 T N 3.268 117.685 114.554 -0.228 0.000 2.824 179 T HA 0.209 4.560 4.350 0.001 0.000 0.282 179 T C -1.091 173.311 174.700 -0.496 0.000 0.993 179 T CA -0.553 61.279 62.100 -0.447 0.000 0.967 179 T CB 1.799 70.188 68.868 -0.799 0.000 0.960 179 T HN 0.342 nan 8.240 nan 0.000 0.441 180 V N 5.526 125.226 119.914 -0.357 0.000 2.333 180 V HA 0.482 4.603 4.120 0.001 0.000 0.274 180 V C -1.476 174.532 176.094 -0.143 0.000 1.028 180 V CA -0.610 61.561 62.300 -0.215 0.000 0.851 180 V CB -0.262 31.504 31.823 -0.094 0.000 1.000 180 V HN 0.825 nan 8.190 nan 0.000 0.456 181 Y N 5.548 125.910 120.300 0.104 0.000 2.326 181 Y HA 0.553 5.104 4.550 0.001 0.000 0.337 181 Y C 0.599 176.645 175.900 0.243 0.000 1.023 181 Y CA -0.396 57.868 58.100 0.274 0.000 1.143 181 Y CB 1.274 39.941 38.460 0.345 0.000 1.183 181 Y HN 0.445 nan 8.280 nan 0.000 0.485 182 K N 2.173 122.851 120.400 0.464 0.000 2.463 182 K HA 0.329 4.649 4.320 0.001 0.000 0.255 182 K C -0.514 176.279 176.600 0.321 0.000 0.942 182 K CA -0.693 55.801 56.287 0.346 0.000 0.814 182 K CB 2.045 34.660 32.500 0.193 0.000 1.122 182 K HN 0.592 nan 8.250 nan 0.000 0.425 183 S N 1.846 117.678 115.700 0.220 0.000 2.562 183 S HA 0.065 4.535 4.470 0.001 0.000 0.281 183 S C 0.367 174.968 174.600 0.001 0.000 1.333 183 S CA -0.126 58.046 58.200 -0.047 0.000 1.052 183 S CB 0.391 63.377 63.200 -0.356 0.000 0.884 183 S HN 0.476 nan 8.310 nan 0.000 0.506 184 K N 2.789 123.164 120.400 -0.041 0.000 2.862 184 K HA 0.207 4.528 4.320 0.001 0.000 0.229 184 K C -0.123 176.439 176.600 -0.064 0.000 1.107 184 K CA -0.014 56.248 56.287 -0.043 0.000 1.222 184 K CB -0.068 32.397 32.500 -0.059 0.000 1.067 184 K HN 0.455 nan 8.250 nan 0.000 0.464 185 K N 0.791 121.146 120.400 -0.074 0.000 2.636 185 K HA 0.174 4.495 4.320 0.001 0.000 0.268 185 K C -3.167 173.387 176.600 -0.076 0.000 0.958 185 K CA -1.439 54.804 56.287 -0.074 0.000 0.875 185 K CB 1.404 33.847 32.500 -0.095 0.000 1.382 185 K HN -0.242 nan 8.250 nan 0.000 0.405 186 P HA -0.016 nan 4.420 nan 0.000 0.264 186 P C -1.026 176.240 177.300 -0.056 0.000 1.193 186 P CA -0.430 62.651 63.100 -0.031 0.000 0.763 186 P CB 0.837 32.526 31.700 -0.018 0.000 0.810 187 V N 3.844 123.731 119.914 -0.046 0.000 2.435 187 V HA 0.105 4.226 4.120 0.001 0.000 0.290 187 V C 0.983 177.069 176.094 -0.013 0.000 1.030 187 V CA -0.399 61.860 62.300 -0.067 0.000 0.881 187 V CB 1.229 32.966 31.823 -0.142 0.000 0.983 187 V HN 0.476 nan 8.190 nan 0.000 0.445 188 E N 3.856 124.042 120.200 -0.024 0.000 2.013 188 E HA -0.101 4.250 4.350 0.001 0.000 0.202 188 E C 0.567 177.169 176.600 0.003 0.000 1.018 188 E CA 1.697 58.092 56.400 -0.009 0.000 0.834 188 E CB -0.612 29.079 29.700 -0.014 0.000 0.770 188 E HN 0.689 nan 8.360 nan 0.000 0.459 189 T N 2.026 116.580 114.554 -0.000 0.000 2.758 189 T HA 0.411 4.761 4.350 0.001 0.000 0.285 189 T C -0.104 174.606 174.700 0.015 0.000 0.981 189 T CA -0.670 61.433 62.100 0.006 0.000 0.965 189 T CB 0.798 69.665 68.868 -0.001 0.000 0.927 189 T HN -0.013 nan 8.240 nan 0.000 0.448 190 M N 4.903 124.515 119.600 0.020 0.000 2.264 190 M HA 0.371 4.851 4.480 0.001 0.000 0.352 190 M C -2.137 174.171 176.300 0.013 0.000 1.173 190 M CA -3.121 52.185 55.300 0.011 0.000 1.075 190 M CB 0.747 33.343 32.600 -0.007 0.000 1.621 190 M HN 0.315 nan 8.290 nan 0.000 0.457 191 P HA 0.255 nan 4.420 nan 0.000 0.272 191 P C -0.530 176.850 177.300 0.133 0.000 1.223 191 P CA -0.245 62.894 63.100 0.066 0.000 0.784 191 P CB 0.764 32.536 31.700 0.120 0.000 0.923 192 L N 1.472 122.810 121.223 0.191 0.000 2.475 192 L HA 0.203 4.543 4.340 0.001 0.000 0.253 192 L C 1.037 178.136 176.870 0.381 0.000 1.198 192 L CA -0.920 54.070 54.840 0.251 0.000 0.814 192 L CB -0.118 42.085 42.059 0.240 0.000 1.134 192 L HN 0.366 nan 8.230 nan 0.000 0.478 193 Y N 2.609 123.018 120.300 0.181 0.000 2.805 193 Y HA -0.011 4.539 4.550 0.001 0.000 0.331 193 Y C 0.355 176.335 175.900 0.132 0.000 1.241 193 Y CA 0.282 58.432 58.100 0.085 0.000 1.546 193 Y CB -0.146 38.301 38.460 -0.020 0.000 1.248 193 Y HN 0.470 nan 8.280 nan 0.000 0.559 194 H N 3.595 122.342 119.070 -0.538 0.000 2.950 194 H HA 0.439 4.995 4.556 0.001 0.000 0.272 194 H C -1.945 172.889 175.328 -0.823 0.000 1.495 194 H CA -1.284 54.451 56.048 -0.522 0.000 1.183 194 H CB 0.626 30.158 29.762 -0.384 0.000 1.867 194 H HN 0.512 nan 8.280 nan 0.000 0.597 195 F N -0.052 119.831 119.950 -0.112 0.000 2.538 195 F HA 0.586 5.114 4.527 0.001 0.000 0.325 195 F C 0.224 175.990 175.800 -0.057 0.000 1.066 195 F CA -0.936 57.005 58.000 -0.099 0.000 0.946 195 F CB 2.140 41.193 39.000 0.090 0.000 1.199 195 F HN 0.236 nan 8.300 nan 0.000 0.473 196 I N 1.981 122.607 120.570 0.093 0.000 2.382 196 I HA 0.233 4.403 4.170 0.001 0.000 0.286 196 I C -0.636 175.359 176.117 -0.203 0.000 1.002 196 I CA -0.597 60.630 61.300 -0.122 0.000 1.135 196 I CB 1.695 39.549 38.000 -0.243 0.000 1.288 196 I HN 0.570 nan 8.210 nan 0.000 0.448 197 Q N 6.754 126.377 119.800 -0.295 0.000 2.274 197 Q HA 0.313 4.654 4.340 0.001 0.000 0.256 197 Q C -1.139 174.615 176.000 -0.409 0.000 0.927 197 Q CA -0.376 55.139 55.803 -0.479 0.000 0.939 197 Q CB 0.871 29.240 28.738 -0.615 0.000 1.201 197 Q HN 0.583 nan 8.270 nan 0.000 0.426 198 H N 3.492 122.412 119.070 -0.249 0.000 2.569 198 H HA 0.462 5.018 4.556 0.001 0.000 0.357 198 H C -0.751 174.508 175.328 -0.115 0.000 1.153 198 H CA -0.852 55.116 56.048 -0.132 0.000 1.193 198 H CB 1.760 31.477 29.762 -0.076 0.000 1.602 198 H HN 0.469 nan 8.280 nan 0.000 0.523 199 R N 2.648 123.195 120.500 0.078 0.000 2.435 199 R HA 0.301 4.641 4.340 0.001 0.000 0.308 199 R C -1.488 174.880 176.300 0.114 0.000 0.975 199 R CA -0.700 55.445 56.100 0.075 0.000 0.867 199 R CB 1.192 31.522 30.300 0.050 0.000 1.171 199 R HN 0.519 nan 8.270 nan 0.000 0.470 200 L N 5.424 126.713 121.223 0.110 0.000 2.287 200 L HA 0.559 4.900 4.340 0.001 0.000 0.287 200 L C -1.276 175.679 176.870 0.140 0.000 1.022 200 L CA -0.641 54.276 54.840 0.128 0.000 0.814 200 L CB 1.676 43.807 42.059 0.119 0.000 1.217 200 L HN 0.384 nan 8.230 nan 0.000 0.420 201 V N 4.939 124.947 119.914 0.156 0.000 2.709 201 V HA 0.446 4.566 4.120 0.001 0.000 0.308 201 V C -0.885 175.294 176.094 0.142 0.000 1.062 201 V CA -0.795 61.587 62.300 0.138 0.000 0.901 201 V CB 2.384 34.271 31.823 0.107 0.000 1.003 201 V HN 0.715 nan 8.190 nan 0.000 0.425 202 K N 3.348 123.824 120.400 0.127 0.000 2.316 202 K HA 0.345 4.665 4.320 0.001 0.000 0.289 202 K C 1.082 177.717 176.600 0.058 0.000 1.070 202 K CA 0.457 56.805 56.287 0.101 0.000 0.928 202 K CB 1.054 33.613 32.500 0.098 0.000 1.039 202 K HN 0.858 nan 8.250 nan 0.000 0.480 203 T N -0.981 113.600 114.554 0.046 0.000 3.044 203 T HA 0.037 4.388 4.350 0.001 0.000 0.255 203 T C 0.393 175.093 174.700 -0.001 0.000 1.073 203 T CA 0.039 62.150 62.100 0.020 0.000 1.125 203 T CB -0.068 68.810 68.868 0.017 0.000 0.908 203 T HN 0.441 nan 8.240 nan 0.000 0.480 204 N N 0.171 118.864 118.700 -0.012 0.000 2.455 204 N HA 0.363 5.103 4.740 0.001 0.000 0.285 204 N C -0.839 174.638 175.510 -0.055 0.000 1.080 204 N CA -0.536 52.495 53.050 -0.030 0.000 0.932 204 N CB 1.975 40.443 38.487 -0.032 0.000 1.610 204 N HN -0.025 nan 8.380 nan 0.000 0.493 212 V N 4.115 123.888 119.914 -0.235 0.000 2.532 212 V HA 0.648 4.768 4.120 0.001 0.000 0.295 212 V C -0.318 175.654 176.094 -0.204 0.000 1.041 212 V CA -1.034 61.074 62.300 -0.321 0.000 0.926 212 V CB 2.042 33.441 31.823 -0.707 0.000 0.992 212 V HN 0.352 nan 8.190 nan 0.000 0.457 213 V N 5.249 125.093 119.914 -0.116 0.000 2.459 213 V HA 0.606 4.726 4.120 0.001 0.000 0.295 213 V C -0.274 175.828 176.094 0.014 0.000 1.029 213 V CA -0.163 62.108 62.300 -0.049 0.000 0.874 213 V CB 1.614 33.419 31.823 -0.031 0.000 0.985 213 V HN 1.102 nan 8.190 nan 0.000 0.438 214 Q N 4.725 124.564 119.800 0.064 0.000 2.413 214 Q HA 0.591 4.932 4.340 0.001 0.000 0.276 214 Q C -1.560 174.524 176.000 0.139 0.000 1.099 214 Q CA -0.890 54.991 55.803 0.129 0.000 0.814 214 Q CB 2.444 31.300 28.738 0.198 0.000 1.379 214 Q HN 0.898 nan 8.270 nan 0.000 0.436 215 H N 0.094 119.196 119.070 0.054 0.000 2.609 215 H HA 0.352 4.909 4.556 0.001 0.000 0.344 215 H C -1.652 173.704 175.328 0.046 0.000 1.040 215 H CA -0.507 55.559 56.048 0.030 0.000 1.216 215 H CB 1.902 31.673 29.762 0.015 0.000 1.529 215 H HN 0.753 nan 8.280 nan 0.000 0.519 216 E N 4.039 124.029 120.200 -0.351 0.000 2.171 216 E HA 0.317 4.667 4.350 0.001 0.000 0.271 216 E C -1.015 175.461 176.600 -0.207 0.000 0.916 216 E CA -0.833 55.486 56.400 -0.135 0.000 0.774 216 E CB 1.248 30.931 29.700 -0.028 0.000 1.128 216 E HN 0.658 nan 8.360 nan 0.000 0.403 217 T N 2.123 116.693 114.554 0.027 0.000 2.823 217 T HA 0.687 5.037 4.350 0.001 0.000 0.279 217 T C -0.958 173.738 174.700 -0.005 0.000 0.998 217 T CA -0.603 61.522 62.100 0.042 0.000 0.994 217 T CB 1.453 70.387 68.868 0.109 0.000 0.960 217 T HN 0.507 nan 8.240 nan 0.000 0.448 218 A N 2.930 125.716 122.820 -0.056 0.000 2.408 218 A HA 0.780 5.101 4.320 0.001 0.000 0.295 218 A C -1.405 176.079 177.584 -0.167 0.000 1.040 218 A CA -0.612 51.311 52.037 -0.190 0.000 0.707 218 A CB 0.958 19.827 19.000 -0.219 0.000 1.235 218 A HN 0.714 nan 8.150 nan 0.000 0.418 219 I N 1.844 122.281 120.570 -0.221 0.000 2.534 219 I HA 0.709 4.880 4.170 0.001 0.000 0.288 219 I C 0.097 176.054 176.117 -0.266 0.000 1.077 219 I CA -0.438 60.742 61.300 -0.199 0.000 1.051 219 I CB 1.717 39.645 38.000 -0.119 0.000 1.234 219 I HN 0.926 nan 8.210 nan 0.000 0.425 220 A N 5.951 128.510 122.820 -0.434 0.000 2.354 220 A HA 0.957 5.277 4.320 0.001 0.000 0.269 220 A C -0.369 177.046 177.584 -0.281 0.000 1.109 220 A CA 0.339 52.078 52.037 -0.496 0.000 0.800 220 A CB 0.444 18.629 19.000 -1.359 0.000 1.045 220 A HN 1.497 nan 8.150 nan 0.000 0.489 221 A N 1.556 124.317 122.820 -0.100 0.000 2.605 221 A HA 0.626 4.946 4.320 0.001 0.000 0.294 221 A C -0.710 176.930 177.584 0.092 0.000 1.062 221 A CA -0.756 51.268 52.037 -0.021 0.000 0.682 221 A CB 0.536 19.576 19.000 0.067 0.000 1.278 221 A HN 0.897 nan 8.150 nan 0.000 0.410 222 H N 0.491 119.689 119.070 0.214 0.000 2.597 222 H HA 0.419 4.976 4.556 0.001 0.000 0.370 222 H C 1.234 176.772 175.328 0.350 0.000 1.281 222 H CA 0.807 57.028 56.048 0.289 0.000 1.422 222 H CB 1.316 31.189 29.762 0.185 0.000 1.524 222 H HN 0.787 nan 8.280 nan 0.000 0.607 223 S N -0.010 116.041 115.700 0.585 0.000 2.558 223 S HA -0.062 4.409 4.470 0.001 0.000 0.287 223 S C 1.279 175.990 174.600 0.186 0.000 1.321 223 S CA 0.249 58.656 58.200 0.344 0.000 1.048 223 S CB 0.295 63.697 63.200 0.337 0.000 0.844 223 S HN 0.776 nan 8.310 nan 0.000 0.512 224 T N 2.661 117.262 114.554 0.079 0.000 3.057 224 T HA 0.265 4.615 4.350 0.001 0.000 0.254 224 T C 0.832 175.554 174.700 0.036 0.000 1.094 224 T CA -0.017 62.117 62.100 0.057 0.000 1.088 224 T CB -0.437 68.447 68.868 0.028 0.000 0.934 224 T HN 0.588 nan 8.240 nan 0.000 0.497 225 I N 2.466 123.050 120.570 0.023 0.000 2.533 225 I HA 0.188 4.359 4.170 0.001 0.000 0.284 225 I C 0.723 176.856 176.117 0.027 0.000 1.109 225 I CA -0.332 60.977 61.300 0.015 0.000 1.412 225 I CB 0.703 38.704 38.000 0.001 0.000 1.396 225 I HN 0.146 nan 8.210 nan 0.000 0.543 226 K N 0.000 120.411 120.400 0.018 0.000 2.780 226 K HA 0.000 4.320 4.320 0.001 0.000 0.191 226 K CA 0.000 56.296 56.287 0.016 0.000 0.838 226 K CB 0.000 32.507 32.500 0.012 0.000 1.064 226 K HN 0.000 nan 8.250 nan 0.000 0.543