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 3ls3_1_D DATA FIRST_RESID -8 DATA SEQUENCE HHHHHHTDPM SVIKPDMKIK LRMEGAVNGH PFAIEGVGLG KPFEGKQSMD DATA SEQUENCE LKVKEGGPLP FAYDILTMAF XXXNRVFAKY PENIVDYFKQ SFPEGYSWER DATA SEQUENCE SMIYEDGGIC NATNDITLDG DCYICEIRFD GVNFPANGPV MQKRTVKWEL DATA SEQUENCE STEKLYVRDG VLKSDGNYAL SLEGGGHYRC DFKTTYKAKK VVQLPDYHSV DATA SEQUENCE DHHIEIISHD KDYSNVNLHE HAEAHSE 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 -8 H HA 0.000 nan 4.556 nan 0.000 0.296 -8 H C 0.000 175.318 175.328 -0.017 0.000 0.993 -8 H CA 0.000 56.018 56.048 -0.050 0.000 1.023 -8 H CB 0.000 29.721 29.762 -0.069 0.000 1.292 -7 H N 1.319 120.386 119.070 -0.005 0.000 2.352 -7 H HA -0.064 4.492 4.556 0.001 0.000 0.299 -7 H C 0.107 175.339 175.328 -0.160 0.000 1.097 -7 H CA 1.707 57.673 56.048 -0.135 0.000 1.311 -7 H CB 0.435 30.033 29.762 -0.274 0.000 1.377 -7 H HN 0.360 nan 8.280 nan 0.000 0.504 -6 H N -0.625 118.491 119.070 0.076 0.000 2.488 -6 H HA 0.074 4.630 4.556 0.001 0.000 0.322 -6 H C 0.922 176.141 175.328 -0.181 0.000 1.078 -6 H CA 0.293 56.233 56.048 -0.179 0.000 1.260 -6 H CB 0.952 30.354 29.762 -0.599 0.000 1.425 -6 H HN 0.686 nan 8.280 nan 0.000 0.471 -5 H N 1.720 120.761 119.070 -0.048 0.000 2.491 -5 H HA -0.107 4.449 4.556 0.001 0.000 0.290 -5 H C 1.715 177.039 175.328 -0.007 0.000 1.050 -5 H CA 1.502 57.541 56.048 -0.014 0.000 1.309 -5 H CB -0.188 29.577 29.762 0.005 0.000 1.392 -5 H HN 0.738 nan 8.280 nan 0.000 0.554 -4 H N -0.376 118.463 119.070 -0.385 0.000 2.518 -4 H HA -0.154 4.402 4.556 0.001 0.000 0.292 -4 H C 0.973 176.235 175.328 -0.109 0.000 1.068 -4 H CA 1.275 57.153 56.048 -0.282 0.000 1.275 -4 H CB -0.469 29.104 29.762 -0.315 0.000 1.375 -4 H HN 0.561 nan 8.280 nan 0.000 0.563 -3 H N 1.191 120.210 119.070 -0.085 0.000 2.395 -3 H HA -0.037 4.519 4.556 0.001 0.000 0.299 -3 H C 1.884 177.057 175.328 -0.259 0.000 1.070 -3 H CA 2.264 58.158 56.048 -0.256 0.000 1.356 -3 H CB 0.357 29.678 29.762 -0.735 0.000 1.401 -3 H HN 0.668 nan 8.280 nan 0.000 0.524 -2 T N -2.397 112.156 114.554 -0.001 0.000 2.958 -2 T HA -0.001 4.349 4.350 0.001 0.000 0.256 -2 T C 0.549 175.288 174.700 0.066 0.000 0.983 -2 T CA -0.291 61.830 62.100 0.035 0.000 0.924 -2 T CB 0.235 69.165 68.868 0.103 0.000 1.136 -2 T HN -0.046 nan 8.240 nan 0.000 0.506 -1 D N 3.609 124.069 120.400 0.099 0.000 2.472 -1 D HA 0.137 4.777 4.640 0.001 0.000 0.248 -1 D C -1.382 174.968 176.300 0.083 0.000 1.174 -1 D CA -1.834 52.242 54.000 0.127 0.000 0.883 -1 D CB 1.393 42.333 40.800 0.233 0.000 1.149 -1 D HN 0.026 nan 8.370 nan 0.000 0.488 0 P HA -0.123 nan 4.420 nan 0.000 0.216 0 P C 1.161 178.491 177.300 0.050 0.000 1.150 0 P CA 1.281 64.410 63.100 0.048 0.000 0.843 0 P CB 0.079 31.802 31.700 0.039 0.000 0.787 1 M N -1.263 118.374 119.600 0.062 0.000 2.568 1 M HA 0.072 4.553 4.480 0.001 0.000 0.226 1 M C 0.697 177.037 176.300 0.066 0.000 1.148 1 M CA -0.085 55.250 55.300 0.058 0.000 1.007 1 M CB -0.217 32.419 32.600 0.059 0.000 1.651 1 M HN -0.174 nan 8.290 nan 0.000 0.488 2 S N 0.827 116.571 115.700 0.073 0.000 2.552 2 S HA 0.060 4.530 4.470 0.001 0.000 0.289 2 S C 1.204 175.829 174.600 0.041 0.000 1.304 2 S CA -0.450 57.788 58.200 0.063 0.000 1.063 2 S CB 0.791 64.039 63.200 0.080 0.000 0.848 2 S HN 0.359 nan 8.310 nan 0.000 0.499 3 V N 4.155 124.081 119.914 0.020 0.000 3.541 3 V HA 0.368 4.488 4.120 0.001 0.000 0.267 3 V C 0.466 176.517 176.094 -0.071 0.000 1.213 3 V CA 0.091 62.379 62.300 -0.020 0.000 1.149 3 V CB -0.474 31.343 31.823 -0.011 0.000 0.822 3 V HN 0.721 nan 8.190 nan 0.000 0.462 4 I N 2.696 123.239 120.570 -0.046 0.000 2.291 4 I HA 0.510 4.680 4.170 0.001 0.000 0.292 4 I C 0.096 176.253 176.117 0.066 0.000 1.064 4 I CA -0.063 61.168 61.300 -0.115 0.000 1.269 4 I CB 0.579 38.415 38.000 -0.274 0.000 1.418 4 I HN 0.203 nan 8.210 nan 0.000 0.485 5 K N 8.045 128.459 120.400 0.024 0.000 2.123 5 K HA 0.448 4.768 4.320 0.001 0.000 0.248 5 K C -1.651 175.074 176.600 0.209 0.000 0.969 5 K CA -2.250 54.112 56.287 0.126 0.000 0.882 5 K CB 0.947 33.470 32.500 0.038 0.000 1.080 5 K HN 0.077 nan 8.250 nan 0.000 0.441 6 P HA -0.056 nan 4.420 nan 0.000 0.220 6 P C -0.592 176.821 177.300 0.189 0.000 1.148 6 P CA 1.269 64.553 63.100 0.306 0.000 0.803 6 P CB 0.428 32.251 31.700 0.204 0.000 0.782 7 D N -0.305 120.170 120.400 0.126 0.000 2.492 7 D HA 0.386 5.026 4.640 0.001 0.000 0.248 7 D C 0.016 176.368 176.300 0.086 0.000 1.101 7 D CA -0.046 54.016 54.000 0.104 0.000 0.840 7 D CB 1.683 42.525 40.800 0.070 0.000 1.209 7 D HN -0.024 nan 8.370 nan 0.000 0.524 8 M N 1.064 120.747 119.600 0.138 0.000 2.631 8 M HA 0.395 4.875 4.480 0.001 0.000 0.288 8 M C -0.328 176.071 176.300 0.165 0.000 1.260 8 M CA -0.798 54.574 55.300 0.121 0.000 0.842 8 M CB 3.168 35.856 32.600 0.146 0.000 1.743 8 M HN -0.089 nan 8.290 nan 0.000 0.461 9 K N 0.869 121.326 120.400 0.096 0.000 2.280 9 K HA 0.874 5.195 4.320 0.001 0.000 0.234 9 K C -1.287 175.419 176.600 0.177 0.000 1.028 9 K CA -0.700 55.642 56.287 0.092 0.000 0.882 9 K CB 2.155 34.669 32.500 0.023 0.000 1.194 9 K HN 0.501 nan 8.250 nan 0.000 0.458 10 I N 0.982 121.629 120.570 0.128 0.000 2.656 10 I HA 0.344 4.514 4.170 0.001 0.000 0.292 10 I C -1.156 175.016 176.117 0.091 0.000 1.144 10 I CA -0.785 60.616 61.300 0.168 0.000 1.038 10 I CB 2.266 40.352 38.000 0.143 0.000 1.244 10 I HN 0.317 nan 8.210 nan 0.000 0.420 11 K N 6.101 126.561 120.400 0.101 0.000 2.443 11 K HA 0.804 5.124 4.320 0.001 0.000 0.252 11 K C -1.654 174.999 176.600 0.088 0.000 0.933 11 K CA -0.720 55.608 56.287 0.069 0.000 0.792 11 K CB 2.814 35.342 32.500 0.048 0.000 1.185 11 K HN 0.455 nan 8.250 nan 0.000 0.425 12 L N -0.874 120.397 121.223 0.081 0.000 2.465 12 L HA 0.688 5.028 4.340 0.001 0.000 0.257 12 L C -1.210 175.721 176.870 0.102 0.000 0.988 12 L CA -0.809 54.097 54.840 0.109 0.000 0.827 12 L CB 2.079 44.241 42.059 0.172 0.000 1.397 12 L HN 0.609 nan 8.230 nan 0.000 0.410 13 R N 2.622 123.187 120.500 0.109 0.000 2.574 13 R HA 0.745 5.085 4.340 0.001 0.000 0.288 13 R C -1.656 174.723 176.300 0.132 0.000 1.004 13 R CA -0.702 55.463 56.100 0.109 0.000 0.895 13 R CB 1.806 32.142 30.300 0.061 0.000 1.191 13 R HN 1.006 nan 8.270 nan 0.000 0.444 14 M N 3.884 123.599 119.600 0.192 0.000 2.227 14 M HA 0.375 4.855 4.480 0.001 0.000 0.335 14 M C -1.259 175.053 176.300 0.019 0.000 1.053 14 M CA -0.276 55.116 55.300 0.153 0.000 0.973 14 M CB 1.572 34.353 32.600 0.302 0.000 1.623 14 M HN 0.640 nan 8.290 nan 0.000 0.434 15 E N 2.977 123.132 120.200 -0.076 0.000 2.195 15 E HA 0.790 5.140 4.350 0.001 0.000 0.271 15 E C -0.417 175.988 176.600 -0.325 0.000 0.923 15 E CA -0.733 55.543 56.400 -0.207 0.000 0.790 15 E CB 2.304 31.930 29.700 -0.122 0.000 1.155 15 E HN 0.928 nan 8.360 nan 0.000 0.402 16 G N 0.547 108.949 108.800 -0.663 0.000 2.561 16 G HA2 0.711 4.672 3.960 0.001 0.000 0.310 16 G HA3 0.711 4.672 3.960 0.001 0.000 0.310 16 G C -1.795 172.853 174.900 -0.420 0.000 1.292 16 G CA -0.194 44.594 45.100 -0.519 0.000 0.811 16 G HN 0.600 nan 8.290 nan 0.000 0.482 17 A N -1.349 121.528 122.820 0.096 0.000 2.589 17 A HA 0.753 5.074 4.320 0.001 0.000 0.296 17 A C -1.673 176.151 177.584 0.400 0.000 1.062 17 A CA -0.448 51.777 52.037 0.313 0.000 0.686 17 A CB 1.856 20.938 19.000 0.137 0.000 1.282 17 A HN 1.584 nan 8.150 nan 0.000 0.404 18 V N 2.454 122.571 119.914 0.339 0.000 2.531 18 V HA 0.391 4.511 4.120 0.001 0.000 0.301 18 V C -0.072 176.114 176.094 0.154 0.000 1.034 18 V CA -0.622 61.725 62.300 0.079 0.000 0.865 18 V CB 1.424 32.909 31.823 -0.564 0.000 0.995 18 V HN 1.000 nan 8.190 nan 0.000 0.424 19 N N 3.893 122.692 118.700 0.164 0.000 2.710 19 N HA -0.221 4.520 4.740 0.001 0.000 0.249 19 N C 1.190 176.791 175.510 0.153 0.000 1.059 19 N CA 1.813 54.955 53.050 0.154 0.000 0.720 19 N CB -1.059 37.520 38.487 0.153 0.000 0.983 19 N HN 1.549 nan 8.380 nan 0.000 0.544 20 G N -1.389 107.501 108.800 0.151 0.000 2.179 20 G HA2 -0.367 3.593 3.960 0.001 0.000 0.260 20 G HA3 -0.367 3.593 3.960 0.001 0.000 0.260 20 G C -0.204 174.804 174.900 0.180 0.000 0.977 20 G CA 0.539 45.719 45.100 0.134 0.000 0.641 20 G HN 0.816 nan 8.290 nan 0.000 0.533 21 H N 2.313 121.478 119.070 0.159 0.000 2.761 21 H HA 0.433 4.990 4.556 0.001 0.000 0.284 21 H C -2.283 173.221 175.328 0.294 0.000 1.105 21 H CA -1.087 55.082 56.048 0.202 0.000 1.352 21 H CB 1.593 31.491 29.762 0.227 0.000 1.423 21 H HN 0.245 nan 8.280 nan 0.000 0.464 22 P HA 0.171 nan 4.420 nan 0.000 0.277 22 P C -0.998 176.406 177.300 0.172 0.000 1.240 22 P CA -0.135 62.996 63.100 0.053 0.000 0.798 22 P CB 0.918 32.589 31.700 -0.049 0.000 0.979 23 F N -1.511 118.499 119.950 0.100 0.000 2.741 23 F HA 0.841 5.368 4.527 0.001 0.000 0.313 23 F C -1.987 173.886 175.800 0.122 0.000 1.153 23 F CA -1.441 56.642 58.000 0.139 0.000 0.931 23 F CB 0.897 40.056 39.000 0.265 0.000 1.335 23 F HN 0.504 nan 8.300 nan 0.000 0.460 24 A N 1.748 124.679 122.820 0.185 0.000 2.486 24 A HA 0.865 5.185 4.320 0.001 0.000 0.300 24 A C -1.721 176.022 177.584 0.264 0.000 1.048 24 A CA -0.735 51.364 52.037 0.103 0.000 0.696 24 A CB 1.461 20.486 19.000 0.041 0.000 1.278 24 A HN 0.830 nan 8.150 nan 0.000 0.405 25 I N 1.127 121.858 120.570 0.269 0.000 2.582 25 I HA 0.393 4.564 4.170 0.001 0.000 0.292 25 I C -0.477 175.747 176.117 0.178 0.000 1.066 25 I CA -0.299 61.163 61.300 0.271 0.000 1.053 25 I CB 2.488 40.740 38.000 0.421 0.000 1.241 25 I HN 0.748 nan 8.210 nan 0.000 0.421 26 E N 3.086 123.345 120.200 0.098 0.000 2.227 26 E HA 0.738 5.089 4.350 0.001 0.000 0.268 26 E C -0.508 176.085 176.600 -0.011 0.000 0.907 26 E CA -0.822 55.610 56.400 0.055 0.000 0.786 26 E CB 2.744 32.472 29.700 0.047 0.000 1.191 26 E HN 0.754 nan 8.360 nan 0.000 0.411 27 G N 0.329 109.117 108.800 -0.020 0.000 2.659 27 G HA2 0.564 4.524 3.960 0.001 0.000 0.296 27 G HA3 0.564 4.524 3.960 0.001 0.000 0.296 27 G C -1.368 173.520 174.900 -0.020 0.000 1.369 27 G CA -0.396 44.665 45.100 -0.065 0.000 0.937 27 G HN 0.297 nan 8.290 nan 0.000 0.485 28 V N 0.056 119.953 119.914 -0.030 0.000 2.709 28 V HA 0.958 5.078 4.120 0.001 0.000 0.308 28 V C 0.515 176.592 176.094 -0.029 0.000 1.062 28 V CA 0.140 62.432 62.300 -0.013 0.000 0.901 28 V CB 1.667 33.484 31.823 -0.010 0.000 1.003 28 V HN 1.311 nan 8.190 nan 0.000 0.425 29 G N 3.006 111.792 108.800 -0.024 0.000 2.687 29 G HA2 0.844 4.804 3.960 0.001 0.000 0.291 29 G HA3 0.844 4.804 3.960 0.001 0.000 0.291 29 G C -1.902 172.961 174.900 -0.061 0.000 1.420 29 G CA -0.622 44.440 45.100 -0.062 0.000 0.796 29 G HN 0.963 nan 8.290 nan 0.000 0.485 30 L N -2.576 118.572 121.223 -0.124 0.000 2.469 30 L HA 1.050 5.391 4.340 0.001 0.000 0.256 30 L C 0.037 176.770 176.870 -0.228 0.000 1.006 30 L CA -0.868 53.910 54.840 -0.102 0.000 0.832 30 L CB 1.524 43.547 42.059 -0.059 0.000 1.421 30 L HN 1.377 nan 8.230 nan 0.000 0.410 31 G N 0.079 108.802 108.800 -0.129 0.000 2.608 31 G HA2 0.618 4.578 3.960 0.001 0.000 0.291 31 G HA3 0.618 4.578 3.960 0.001 0.000 0.291 31 G C -1.835 173.170 174.900 0.174 0.000 1.425 31 G CA -0.941 44.031 45.100 -0.213 0.000 0.787 31 G HN 0.532 nan 8.290 nan 0.000 0.484 32 K N 1.486 122.007 120.400 0.201 0.000 2.527 32 K HA 0.297 4.617 4.320 0.001 0.000 0.240 32 K C -1.997 174.760 176.600 0.262 0.000 0.989 32 K CA -1.684 54.734 56.287 0.218 0.000 0.985 32 K CB 2.955 35.535 32.500 0.134 0.000 1.221 32 K HN 0.080 nan 8.250 nan 0.000 0.458 33 P HA -0.134 nan 4.420 nan 0.000 0.216 33 P C 0.562 177.718 177.300 -0.240 0.000 1.150 33 P CA 1.235 64.176 63.100 -0.266 0.000 0.837 33 P CB 0.142 31.423 31.700 -0.697 0.000 0.786 34 F N -0.528 119.459 119.950 0.061 0.000 2.456 34 F HA -0.024 4.504 4.527 0.001 0.000 0.298 34 F C 2.086 177.953 175.800 0.111 0.000 1.104 34 F CA 0.678 58.734 58.000 0.094 0.000 1.435 34 F CB -0.402 38.661 39.000 0.105 0.000 1.078 34 F HN -0.122 nan 8.300 nan 0.000 0.546 35 E N -0.097 120.254 120.200 0.252 0.000 2.447 35 E HA 0.124 4.474 4.350 0.001 0.000 0.195 35 E C 1.733 178.419 176.600 0.143 0.000 1.028 35 E CA 0.729 57.240 56.400 0.184 0.000 0.876 35 E CB -0.290 29.505 29.700 0.158 0.000 0.885 35 E HN 0.274 nan 8.360 nan 0.000 0.500 36 G N 2.068 110.950 108.800 0.137 0.000 2.272 36 G HA2 -0.304 3.656 3.960 0.001 0.000 0.280 36 G HA3 -0.304 3.656 3.960 0.001 0.000 0.280 36 G C -0.156 174.785 174.900 0.069 0.000 1.067 36 G CA 0.574 45.743 45.100 0.114 0.000 0.902 36 G HN 0.181 nan 8.290 nan 0.000 0.500 37 K N -0.168 120.246 120.400 0.024 0.000 2.427 37 K HA 0.645 4.965 4.320 0.001 0.000 0.252 37 K C 0.058 176.478 176.600 -0.299 0.000 0.931 37 K CA -0.791 55.375 56.287 -0.202 0.000 0.793 37 K CB 1.917 34.291 32.500 -0.211 0.000 1.211 37 K HN 0.563 nan 8.250 nan 0.000 0.426 38 Q N -0.113 119.415 119.800 -0.453 0.000 2.462 38 Q HA 0.622 4.962 4.340 0.001 0.000 0.285 38 Q C -1.452 174.255 176.000 -0.488 0.000 1.035 38 Q CA -1.005 54.455 55.803 -0.572 0.000 0.799 38 Q CB 2.282 30.485 28.738 -0.892 0.000 1.452 38 Q HN 0.396 nan 8.270 nan 0.000 0.404 39 S N 1.414 116.845 115.700 -0.448 0.000 2.541 39 S HA 0.827 5.298 4.470 0.001 0.000 0.280 39 S C -1.068 173.416 174.600 -0.194 0.000 1.112 39 S CA -0.700 57.266 58.200 -0.390 0.000 0.925 39 S CB 1.297 64.123 63.200 -0.624 0.000 1.067 39 S HN 0.719 nan 8.310 nan 0.000 0.479 40 M N 2.071 121.627 119.600 -0.073 0.000 2.575 40 M HA 0.705 5.185 4.480 0.001 0.000 0.284 40 M C -2.051 174.229 176.300 -0.033 0.000 1.253 40 M CA -0.740 54.523 55.300 -0.061 0.000 0.861 40 M CB 1.998 34.554 32.600 -0.074 0.000 1.733 40 M HN 0.287 nan 8.290 nan 0.000 0.462 41 D N 2.792 123.164 120.400 -0.048 0.000 2.256 41 D HA 0.696 5.336 4.640 0.001 0.000 0.240 41 D C -1.266 174.986 176.300 -0.079 0.000 1.062 41 D CA -0.017 53.954 54.000 -0.048 0.000 0.832 41 D CB 2.135 42.916 40.800 -0.033 0.000 1.135 41 D HN 0.584 nan 8.370 nan 0.000 0.484 42 L N 1.997 123.165 121.223 -0.091 0.000 2.362 42 L HA 0.463 4.803 4.340 0.001 0.000 0.275 42 L C 0.141 176.992 176.870 -0.031 0.000 0.998 42 L CA -0.673 54.096 54.840 -0.118 0.000 0.820 42 L CB 1.933 43.865 42.059 -0.212 0.000 1.270 42 L HN -0.043 nan 8.230 nan 0.000 0.415 43 K N 2.312 122.713 120.400 0.003 0.000 2.376 43 K HA 0.482 4.802 4.320 0.001 0.000 0.257 43 K C -1.094 175.565 176.600 0.098 0.000 0.939 43 K CA -0.822 55.490 56.287 0.042 0.000 0.809 43 K CB 2.747 35.263 32.500 0.025 0.000 1.121 43 K HN 0.221 nan 8.250 nan 0.000 0.425 44 V N 5.051 125.043 119.914 0.130 0.000 2.446 44 V HA -0.014 4.106 4.120 0.001 0.000 0.276 44 V C 0.963 177.134 176.094 0.128 0.000 1.030 44 V CA 0.395 62.797 62.300 0.169 0.000 1.033 44 V CB 0.566 32.491 31.823 0.169 0.000 0.993 44 V HN 0.688 nan 8.190 nan 0.000 0.477 45 K N 3.182 123.663 120.400 0.136 0.000 2.313 45 K HA 0.294 4.614 4.320 0.001 0.000 0.197 45 K C 0.395 177.053 176.600 0.098 0.000 1.061 45 K CA 0.464 56.809 56.287 0.097 0.000 0.980 45 K CB 0.710 33.259 32.500 0.081 0.000 0.888 45 K HN 0.708 nan 8.250 nan 0.000 0.502 46 E N -1.010 119.269 120.200 0.132 0.000 2.340 46 E HA 0.463 4.814 4.350 0.001 0.000 0.273 46 E C -0.249 176.465 176.600 0.189 0.000 0.891 46 E CA -0.275 56.197 56.400 0.120 0.000 0.757 46 E CB 2.112 31.860 29.700 0.081 0.000 1.231 46 E HN 0.175 nan 8.360 nan 0.000 0.439 47 G N 1.514 110.411 108.800 0.161 0.000 2.157 47 G HA2 -0.223 3.738 3.960 0.001 0.000 0.248 47 G HA3 -0.223 3.738 3.960 0.001 0.000 0.248 47 G C 0.464 175.544 174.900 0.301 0.000 0.979 47 G CA -0.229 45.015 45.100 0.240 0.000 0.650 47 G HN 0.752 nan 8.290 nan 0.000 0.529 48 G N 0.405 109.313 108.800 0.180 0.000 2.507 48 G HA2 0.652 4.612 3.960 0.001 0.000 0.271 48 G HA3 0.652 4.612 3.960 0.001 0.000 0.271 48 G C -1.137 173.818 174.900 0.091 0.000 1.189 48 G CA -0.289 44.878 45.100 0.111 0.000 0.859 48 G HN 0.354 nan 8.290 nan 0.000 0.542 49 P HA 0.219 nan 4.420 nan 0.000 0.276 49 P C -0.114 177.128 177.300 -0.096 0.000 1.230 49 P CA -0.390 62.704 63.100 -0.010 0.000 0.776 49 P CB 1.206 32.896 31.700 -0.018 0.000 0.888 50 L N 5.402 126.503 121.223 -0.203 0.000 2.513 50 L HA 0.057 4.397 4.340 0.001 0.000 0.272 50 L C -1.003 175.522 176.870 -0.576 0.000 1.187 50 L CA -1.157 53.364 54.840 -0.532 0.000 0.895 50 L CB 0.134 41.651 42.059 -0.903 0.000 1.147 50 L HN 0.321 nan 8.230 nan 0.000 0.483 51 P HA 0.035 nan 4.420 nan 0.000 0.255 51 P C -0.594 176.552 177.300 -0.256 0.000 1.301 51 P CA 0.342 63.231 63.100 -0.351 0.000 0.817 51 P CB -0.122 31.388 31.700 -0.315 0.000 1.259 52 F N -2.200 117.569 119.950 -0.302 0.000 2.650 52 F HA 0.812 5.339 4.527 0.001 0.000 0.320 52 F C -0.435 175.157 175.800 -0.347 0.000 1.091 52 F CA -2.484 55.319 58.000 -0.329 0.000 0.962 52 F CB 0.343 39.112 39.000 -0.384 0.000 1.363 52 F HN -0.234 nan 8.300 nan 0.000 0.482 53 A N 1.136 123.893 122.820 -0.104 0.000 2.522 53 A HA 0.086 4.406 4.320 0.001 0.000 0.256 53 A C 0.362 177.871 177.584 -0.124 0.000 1.086 53 A CA -0.117 51.799 52.037 -0.202 0.000 0.763 53 A CB -0.804 18.087 19.000 -0.180 0.000 1.024 53 A HN 0.971 nan 8.150 nan 0.000 0.502 54 Y N 1.681 121.698 120.300 -0.472 0.000 2.315 54 Y HA -0.214 4.336 4.550 0.001 0.000 0.288 54 Y C 1.591 177.467 175.900 -0.040 0.000 1.154 54 Y CA 2.367 60.279 58.100 -0.313 0.000 1.229 54 Y CB 0.191 38.342 38.460 -0.514 0.000 0.980 54 Y HN 0.790 nan 8.280 nan 0.000 0.540 55 D N 0.352 120.824 120.400 0.120 0.000 2.265 55 D HA -0.198 4.442 4.640 0.001 0.000 0.208 55 D C 2.042 178.630 176.300 0.480 0.000 0.977 55 D CA 1.658 55.832 54.000 0.289 0.000 0.871 55 D CB -0.450 40.366 40.800 0.027 0.000 0.925 55 D HN 0.684 nan 8.370 nan 0.000 0.485 56 I N -2.388 118.343 120.570 0.269 0.000 3.176 56 I HA -0.065 4.105 4.170 0.001 0.000 0.275 56 I C 1.577 177.820 176.117 0.210 0.000 1.298 56 I CA 0.703 62.239 61.300 0.393 0.000 1.445 56 I CB -0.165 37.924 38.000 0.149 0.000 1.075 56 I HN -0.113 nan 8.210 nan 0.000 0.482 57 L N 0.961 122.134 121.223 -0.083 0.000 2.513 57 L HA 0.065 4.405 4.340 0.001 0.000 0.222 57 L C 2.662 179.385 176.870 -0.244 0.000 1.096 57 L CA 0.888 55.455 54.840 -0.456 0.000 0.857 57 L CB -0.489 41.144 42.059 -0.710 0.000 1.026 57 L HN 0.358 nan 8.230 nan 0.000 0.469 58 T N -2.541 112.103 114.554 0.149 0.000 2.821 58 T HA -0.153 4.197 4.350 0.001 0.000 0.267 58 T C 1.743 176.548 174.700 0.175 0.000 1.046 58 T CA 0.992 63.283 62.100 0.318 0.000 1.139 58 T CB -0.242 68.878 68.868 0.420 0.000 0.871 58 T HN 0.068 nan 8.240 nan 0.000 0.454 59 M N 1.611 121.243 119.600 0.054 0.000 2.374 59 M HA 0.284 4.765 4.480 0.001 0.000 0.264 59 M C 2.656 179.009 176.300 0.089 0.000 1.067 59 M CA 1.175 56.462 55.300 -0.021 0.000 1.103 59 M CB -0.571 31.940 32.600 -0.148 0.000 1.402 59 M HN 0.464 nan 8.290 nan 0.000 0.444 60 A N -0.028 122.859 122.820 0.111 0.000 1.930 60 A HA -0.015 4.306 4.320 0.001 0.000 0.217 60 A C 1.055 178.787 177.584 0.247 0.000 1.175 60 A CA 0.828 53.016 52.037 0.251 0.000 0.627 60 A CB -0.744 18.372 19.000 0.193 0.000 0.815 60 A HN 0.352 nan 8.150 nan 0.000 0.443 66 R N 1.851 122.277 120.500 -0.122 0.000 2.339 66 R HA 0.176 4.517 4.340 0.001 0.000 0.199 66 R C 1.416 177.419 176.300 -0.495 0.000 1.018 66 R CA 0.491 56.248 56.100 -0.573 0.000 1.036 66 R CB -0.483 28.853 30.300 -1.606 0.000 0.899 66 R HN 0.445 nan 8.270 nan 0.000 0.473 67 V N -0.042 119.682 119.914 -0.317 0.000 2.594 67 V HA -0.122 3.998 4.120 0.001 0.000 0.253 67 V C 0.086 175.832 176.094 -0.579 0.000 1.069 67 V CA 1.220 63.261 62.300 -0.432 0.000 1.082 67 V CB -0.281 31.138 31.823 -0.672 0.000 0.680 67 V HN 0.152 nan 8.190 nan 0.000 0.469 68 F N 1.228 121.050 119.950 -0.215 0.000 2.573 68 F HA 0.651 5.179 4.527 0.001 0.000 0.349 68 F C 0.341 176.084 175.800 -0.095 0.000 1.213 68 F CA 0.255 58.162 58.000 -0.155 0.000 1.300 68 F CB -0.118 38.798 39.000 -0.140 0.000 1.661 68 F HN 0.099 nan 8.300 nan 0.000 0.616 69 A N 1.802 124.650 122.820 0.047 0.000 2.488 69 A HA 0.500 4.820 4.320 0.001 0.000 0.298 69 A C -0.765 176.870 177.584 0.084 0.000 1.044 69 A CA -1.041 51.016 52.037 0.033 0.000 0.693 69 A CB 1.210 20.212 19.000 0.004 0.000 1.272 69 A HN 0.326 nan 8.150 nan 0.000 0.402 70 K N 2.333 122.743 120.400 0.016 0.000 2.292 70 K HA 0.342 4.663 4.320 0.001 0.000 0.290 70 K C -1.585 175.017 176.600 0.003 0.000 1.083 70 K CA 0.138 56.471 56.287 0.075 0.000 0.918 70 K CB 0.057 32.589 32.500 0.054 0.000 1.089 70 K HN 0.637 nan 8.250 nan 0.000 0.473 71 Y N 5.852 126.213 120.300 0.101 0.000 2.335 71 Y HA 0.237 4.787 4.550 0.001 0.000 0.339 71 Y C -1.592 174.396 175.900 0.147 0.000 0.987 71 Y CA -1.883 56.276 58.100 0.098 0.000 1.140 71 Y CB 0.999 39.548 38.460 0.150 0.000 1.173 71 Y HN 0.637 nan 8.280 nan 0.000 0.486 72 P HA 0.014 nan 4.420 nan 0.000 0.274 72 P C 0.327 177.733 177.300 0.177 0.000 1.256 72 P CA -0.142 63.041 63.100 0.139 0.000 0.795 72 P CB 1.158 32.895 31.700 0.060 0.000 1.038 73 E N 1.270 121.536 120.200 0.111 0.000 2.209 73 E HA -0.201 4.149 4.350 0.001 0.000 0.196 73 E C 1.224 177.850 176.600 0.044 0.000 0.993 73 E CA 1.490 57.940 56.400 0.082 0.000 0.819 73 E CB -0.610 29.098 29.700 0.013 0.000 0.745 73 E HN 0.440 nan 8.360 nan 0.000 0.477 74 N N 0.398 119.116 118.700 0.029 0.000 2.314 74 N HA 0.013 4.753 4.740 0.001 0.000 0.200 74 N C -0.159 175.341 175.510 -0.016 0.000 1.135 74 N CA 0.150 53.191 53.050 -0.016 0.000 0.835 74 N CB 0.206 38.694 38.487 0.001 0.000 0.989 74 N HN 0.189 nan 8.380 nan 0.000 0.478 75 I N 0.682 121.276 120.570 0.040 0.000 2.498 75 I HA 0.236 4.406 4.170 0.001 0.000 0.290 75 I C -0.329 175.851 176.117 0.106 0.000 1.032 75 I CA -1.225 60.100 61.300 0.043 0.000 1.073 75 I CB 2.740 40.769 38.000 0.047 0.000 1.251 75 I HN -0.305 nan 8.210 nan 0.000 0.426 76 V N 4.341 124.275 119.914 0.033 0.000 2.585 76 V HA -0.006 4.115 4.120 0.001 0.000 0.296 76 V C 0.116 176.227 176.094 0.028 0.000 1.035 76 V CA 0.301 62.715 62.300 0.189 0.000 1.084 76 V CB 0.902 32.803 31.823 0.129 0.000 0.953 76 V HN 0.651 nan 8.190 nan 0.000 0.483 77 D N 3.691 124.113 120.400 0.037 0.000 2.467 77 D HA 0.103 4.744 4.640 0.001 0.000 0.220 77 D C 0.478 176.455 176.300 -0.538 0.000 1.103 77 D CA -0.405 53.181 54.000 -0.690 0.000 0.886 77 D CB 0.635 41.088 40.800 -0.579 0.000 1.025 77 D HN 0.546 nan 8.370 nan 0.000 0.514 78 Y N 3.833 123.691 120.300 -0.736 0.000 2.224 78 Y HA -0.183 4.367 4.550 0.001 0.000 0.289 78 Y C 1.109 176.473 175.900 -0.894 0.000 1.146 78 Y CA 1.684 59.299 58.100 -0.809 0.000 1.182 78 Y CB -0.107 37.689 38.460 -1.108 0.000 0.983 78 Y HN 0.370 nan 8.280 nan 0.000 0.524 79 F N -0.330 119.336 119.950 -0.474 0.000 2.149 79 F HA -0.015 4.512 4.527 0.001 0.000 0.294 79 F C 2.260 177.830 175.800 -0.384 0.000 1.095 79 F CA 1.164 58.826 58.000 -0.565 0.000 1.276 79 F CB -0.494 38.203 39.000 -0.504 0.000 1.023 79 F HN -0.253 nan 8.300 nan 0.000 0.480 80 K N 0.242 120.436 120.400 -0.344 0.000 2.211 80 K HA -0.142 4.179 4.320 0.001 0.000 0.203 80 K C 1.913 178.243 176.600 -0.449 0.000 1.050 80 K CA 0.993 56.967 56.287 -0.520 0.000 0.945 80 K CB -0.249 31.523 32.500 -1.212 0.000 0.732 80 K HN 0.377 nan 8.250 nan 0.000 0.451 81 Q N -0.033 119.506 119.800 -0.434 0.000 2.291 81 Q HA -0.059 4.282 4.340 0.001 0.000 0.205 81 Q C 1.663 177.508 176.000 -0.258 0.000 0.970 81 Q CA 1.097 56.739 55.803 -0.268 0.000 0.876 81 Q CB 0.183 28.751 28.738 -0.284 0.000 0.935 81 Q HN 0.167 nan 8.270 nan 0.000 0.455 82 S N -0.052 115.417 115.700 -0.385 0.000 2.522 82 S HA 0.034 4.505 4.470 0.001 0.000 0.227 82 S C 0.171 174.491 174.600 -0.467 0.000 0.986 82 S CA 0.251 58.162 58.200 -0.483 0.000 0.929 82 S CB 0.036 62.844 63.200 -0.653 0.000 0.769 82 S HN 0.149 nan 8.310 nan 0.000 0.529 83 F N 2.157 122.059 119.950 -0.080 0.000 2.370 83 F HA 0.302 4.830 4.527 0.001 0.000 0.324 83 F C -1.198 174.580 175.800 -0.037 0.000 1.116 83 F CA -2.174 55.811 58.000 -0.024 0.000 1.123 83 F CB 0.441 39.443 39.000 0.004 0.000 1.238 83 F HN -0.119 nan 8.300 nan 0.000 0.536 84 P HA -0.023 nan 4.420 nan 0.000 0.236 84 P C 0.576 177.973 177.300 0.162 0.000 1.177 84 P CA 0.884 64.123 63.100 0.231 0.000 0.773 84 P CB 0.265 32.031 31.700 0.111 0.000 0.878 85 E N 0.532 120.737 120.200 0.008 0.000 2.058 85 E HA 0.097 4.447 4.350 0.001 0.000 0.194 85 E C 1.432 177.960 176.600 -0.119 0.000 0.997 85 E CA 1.620 57.991 56.400 -0.048 0.000 0.801 85 E CB -0.743 28.908 29.700 -0.082 0.000 0.746 85 E HN 0.340 nan 8.360 nan 0.000 0.450 86 G N -0.972 107.585 108.800 -0.406 0.000 2.548 86 G HA2 -0.067 3.893 3.960 0.001 0.000 0.208 86 G HA3 -0.067 3.893 3.960 0.001 0.000 0.208 86 G C -1.060 173.646 174.900 -0.325 0.000 1.308 86 G CA -0.454 44.234 45.100 -0.687 0.000 0.924 86 G HN 0.386 nan 8.290 nan 0.000 0.540 87 Y N -1.749 118.370 120.300 -0.301 0.000 2.689 87 Y HA 0.850 5.401 4.550 0.001 0.000 0.333 87 Y C -0.040 175.887 175.900 0.045 0.000 1.208 87 Y CA -0.471 57.573 58.100 -0.093 0.000 1.055 87 Y CB 0.925 39.368 38.460 -0.028 0.000 1.304 87 Y HN 1.806 nan 8.280 nan 0.000 0.455 88 S N 1.122 116.895 115.700 0.123 0.000 2.638 88 S HA 0.841 5.312 4.470 0.001 0.000 0.302 88 S C -1.337 173.432 174.600 0.281 0.000 1.096 88 S CA -0.670 57.516 58.200 -0.024 0.000 0.953 88 S CB 2.041 65.216 63.200 -0.043 0.000 1.107 88 S HN 1.358 nan 8.310 nan 0.000 0.503 89 W N -0.225 121.140 121.300 0.108 0.000 3.031 89 W HA 0.791 5.452 4.660 0.001 0.000 0.337 89 W C -1.561 174.939 176.519 -0.033 0.000 1.187 89 W CA -0.851 56.537 57.345 0.072 0.000 1.166 89 W CB 0.928 30.446 29.460 0.097 0.000 1.437 89 W HN 0.714 nan 8.180 nan 0.000 0.551 90 E N 1.696 122.124 120.200 0.381 0.000 2.314 90 E HA 0.560 4.910 4.350 0.001 0.000 0.272 90 E C -1.265 175.444 176.600 0.181 0.000 0.884 90 E CA -1.033 55.505 56.400 0.229 0.000 0.753 90 E CB 3.513 33.250 29.700 0.062 0.000 1.213 90 E HN 0.399 nan 8.360 nan 0.000 0.432 91 R N 1.448 122.031 120.500 0.139 0.000 2.566 91 R HA 0.460 4.800 4.340 0.001 0.000 0.271 91 R C -1.485 174.727 176.300 -0.147 0.000 1.071 91 R CA -0.351 55.716 56.100 -0.055 0.000 0.915 91 R CB 1.786 32.007 30.300 -0.132 0.000 1.228 91 R HN 0.554 nan 8.270 nan 0.000 0.449 92 S N 3.547 119.113 115.700 -0.223 0.000 2.578 92 S HA 0.630 5.100 4.470 0.001 0.000 0.301 92 S C -0.701 173.640 174.600 -0.432 0.000 1.091 92 S CA -0.737 57.303 58.200 -0.267 0.000 1.032 92 S CB 1.605 64.691 63.200 -0.190 0.000 1.064 92 S HN 0.542 nan 8.310 nan 0.000 0.508 93 M N 2.559 121.892 119.600 -0.446 0.000 2.124 93 M HA 0.467 4.947 4.480 0.001 0.000 0.280 93 M C -1.478 174.602 176.300 -0.367 0.000 0.954 93 M CA 0.026 54.945 55.300 -0.636 0.000 0.958 93 M CB 1.261 33.371 32.600 -0.817 0.000 1.611 93 M HN 0.434 nan 8.290 nan 0.000 0.449 94 I N 3.471 123.831 120.570 -0.350 0.000 2.354 94 I HA 0.365 4.535 4.170 0.001 0.000 0.286 94 I C -0.967 175.006 176.117 -0.240 0.000 1.007 94 I CA -0.670 60.507 61.300 -0.205 0.000 1.167 94 I CB 0.720 38.633 38.000 -0.146 0.000 1.320 94 I HN 0.536 nan 8.210 nan 0.000 0.458 95 Y N 3.897 124.152 120.300 -0.076 0.000 2.307 95 Y HA 0.060 4.610 4.550 0.001 0.000 0.324 95 Y C 1.675 177.526 175.900 -0.082 0.000 1.238 95 Y CA -0.433 57.606 58.100 -0.103 0.000 1.280 95 Y CB 0.853 39.312 38.460 -0.002 0.000 1.248 95 Y HN 0.606 nan 8.280 nan 0.000 0.508 96 E N -0.293 119.935 120.200 0.047 0.000 2.338 96 E HA -0.188 4.163 4.350 0.001 0.000 0.197 96 E C 0.236 176.927 176.600 0.152 0.000 1.007 96 E CA 1.444 57.893 56.400 0.082 0.000 0.849 96 E CB -0.145 29.602 29.700 0.079 0.000 0.774 96 E HN 0.749 nan 8.360 nan 0.000 0.506 97 D N -0.497 120.058 120.400 0.258 0.000 2.368 97 D HA 0.132 4.772 4.640 0.001 0.000 0.218 97 D C 1.257 177.611 176.300 0.090 0.000 1.112 97 D CA 0.316 54.435 54.000 0.197 0.000 0.834 97 D CB 0.565 41.524 40.800 0.265 0.000 0.953 97 D HN 0.324 nan 8.370 nan 0.000 0.505 98 G N -0.568 108.258 108.800 0.044 0.000 2.195 98 G HA2 -0.159 3.802 3.960 0.001 0.000 0.224 98 G HA3 -0.159 3.802 3.960 0.001 0.000 0.224 98 G C 0.699 175.489 174.900 -0.184 0.000 0.990 98 G CA -0.153 44.917 45.100 -0.050 0.000 0.639 98 G HN 0.754 nan 8.290 nan 0.000 0.514 99 G N 0.084 108.688 108.800 -0.327 0.000 2.380 99 G HA2 0.492 4.452 3.960 0.001 0.000 0.242 99 G HA3 0.492 4.452 3.960 0.001 0.000 0.242 99 G C -0.105 174.463 174.900 -0.552 0.000 1.298 99 G CA 0.157 44.622 45.100 -1.059 0.000 0.878 99 G HN 0.768 nan 8.290 nan 0.000 0.542 100 I N 1.074 121.348 120.570 -0.493 0.000 2.533 100 I HA 0.247 4.417 4.170 0.001 0.000 0.290 100 I C -0.489 175.586 176.117 -0.071 0.000 1.056 100 I CA -0.676 60.533 61.300 -0.151 0.000 1.057 100 I CB 2.269 40.183 38.000 -0.144 0.000 1.240 100 I HN 0.336 nan 8.210 nan 0.000 0.423 101 C N 4.390 123.695 119.300 0.008 0.000 2.382 101 C HA 0.556 5.016 4.460 0.001 0.000 0.327 101 C C -0.062 174.746 174.990 -0.303 0.000 1.250 101 C CA -0.692 58.227 59.018 -0.165 0.000 1.707 101 C CB 1.019 28.659 27.740 -0.167 0.000 2.272 101 C HN 0.619 nan 8.230 nan 0.000 0.506 102 N N 1.140 119.616 118.700 -0.373 0.000 2.321 102 N HA 0.818 5.558 4.740 0.001 0.000 0.299 102 N C -0.690 174.615 175.510 -0.342 0.000 1.048 102 N CA -0.040 52.838 53.050 -0.286 0.000 0.836 102 N CB 1.954 40.330 38.487 -0.186 0.000 1.269 102 N HN 0.943 nan 8.380 nan 0.000 0.486 103 A N 0.272 123.005 122.820 -0.145 0.000 2.556 103 A HA 0.840 5.160 4.320 0.001 0.000 0.294 103 A C -0.624 177.018 177.584 0.097 0.000 1.091 103 A CA -0.608 51.430 52.037 0.002 0.000 0.704 103 A CB 1.178 20.325 19.000 0.245 0.000 1.300 103 A HN 0.612 nan 8.150 nan 0.000 0.406 104 T N -0.756 113.721 114.554 -0.128 0.000 2.903 104 T HA 0.744 5.095 4.350 0.001 0.000 0.299 104 T C -1.106 173.090 174.700 -0.839 0.000 1.093 104 T CA -0.813 61.057 62.100 -0.384 0.000 1.002 104 T CB 1.871 70.607 68.868 -0.220 0.000 1.127 104 T HN 0.729 nan 8.240 nan 0.000 0.488 105 N N 0.534 118.493 118.700 -1.235 0.000 2.336 105 N HA 0.437 5.178 4.740 0.001 0.000 0.290 105 N C -2.349 172.755 175.510 -0.676 0.000 1.058 105 N CA -0.469 51.944 53.050 -1.062 0.000 0.865 105 N CB 2.534 40.027 38.487 -1.657 0.000 1.581 105 N HN 0.893 nan 8.380 nan 0.000 0.480 106 D N 2.591 122.756 120.400 -0.391 0.000 2.381 106 D HA 0.475 5.115 4.640 0.001 0.000 0.235 106 D C -0.648 175.530 176.300 -0.203 0.000 1.068 106 D CA -0.274 53.568 54.000 -0.263 0.000 0.832 106 D CB 0.724 41.427 40.800 -0.162 0.000 1.101 106 D HN 0.434 nan 8.370 nan 0.000 0.515 107 I N 3.697 124.131 120.570 -0.226 0.000 2.362 107 I HA 0.351 4.522 4.170 0.001 0.000 0.289 107 I C 0.375 176.545 176.117 0.088 0.000 0.994 107 I CA -0.534 60.720 61.300 -0.076 0.000 1.158 107 I CB 1.716 39.610 38.000 -0.175 0.000 1.315 107 I HN 0.383 nan 8.210 nan 0.000 0.451 108 T N 3.442 118.106 114.554 0.184 0.000 2.910 108 T HA 0.744 5.094 4.350 0.001 0.000 0.287 108 T C -0.887 173.992 174.700 0.300 0.000 1.050 108 T CA -0.864 61.374 62.100 0.229 0.000 1.011 108 T CB 2.221 71.146 68.868 0.094 0.000 1.195 108 T HN 0.285 nan 8.240 nan 0.000 0.540 109 L N 1.311 122.670 121.223 0.228 0.000 2.356 109 L HA 0.727 5.068 4.340 0.001 0.000 0.277 109 L C -1.573 175.283 176.870 -0.024 0.000 0.996 109 L CA -0.336 54.519 54.840 0.026 0.000 0.822 109 L CB 1.669 43.724 42.059 -0.006 0.000 1.256 109 L HN 0.876 nan 8.230 nan 0.000 0.413 110 D N 4.062 124.413 120.400 -0.081 0.000 2.462 110 D HA 0.610 5.250 4.640 0.001 0.000 0.245 110 D C 0.702 176.946 176.300 -0.093 0.000 1.122 110 D CA 0.896 54.861 54.000 -0.058 0.000 0.864 110 D CB 1.206 41.987 40.800 -0.030 0.000 1.098 110 D HN 0.916 nan 8.370 nan 0.000 0.541 111 G N 4.771 113.521 108.800 -0.084 0.000 2.574 111 G HA2 -0.341 3.619 3.960 0.001 0.000 0.301 111 G HA3 -0.341 3.619 3.960 0.001 0.000 0.301 111 G C 0.595 175.404 174.900 -0.151 0.000 1.166 111 G CA 0.671 45.718 45.100 -0.089 0.000 0.971 111 G HN 0.658 nan 8.290 nan 0.000 0.542 112 D N -0.002 120.308 120.400 -0.151 0.000 2.388 112 D HA 0.347 4.988 4.640 0.001 0.000 0.221 112 D C 0.425 176.559 176.300 -0.276 0.000 1.133 112 D CA 0.427 54.303 54.000 -0.208 0.000 0.831 112 D CB -0.257 40.475 40.800 -0.113 0.000 0.962 112 D HN 0.626 nan 8.370 nan 0.000 0.502 113 C N 1.521 120.657 119.300 -0.273 0.000 2.301 113 C HA 0.468 4.929 4.460 0.001 0.000 0.323 113 C C -0.618 174.208 174.990 -0.273 0.000 1.265 113 C CA -0.824 58.071 59.018 -0.205 0.000 1.503 113 C CB -1.170 26.523 27.740 -0.078 0.000 2.195 113 C HN 0.242 nan 8.230 nan 0.000 0.477 114 Y N 5.993 126.284 120.300 -0.016 0.000 2.442 114 Y HA 0.381 4.932 4.550 0.001 0.000 0.330 114 Y C 0.891 176.817 175.900 0.043 0.000 1.129 114 Y CA -0.110 57.988 58.100 -0.002 0.000 1.365 114 Y CB 0.328 38.799 38.460 0.019 0.000 1.233 114 Y HN 0.394 nan 8.280 nan 0.000 0.529 115 I N 4.030 124.708 120.570 0.179 0.000 2.330 115 I HA 0.211 4.381 4.170 0.001 0.000 0.289 115 I C -0.686 175.498 176.117 0.112 0.000 1.001 115 I CA -0.722 60.647 61.300 0.115 0.000 1.193 115 I CB 0.596 38.635 38.000 0.065 0.000 1.345 115 I HN 0.610 nan 8.210 nan 0.000 0.461 116 C N 5.212 124.571 119.300 0.097 0.000 2.345 116 C HA 0.463 4.923 4.460 0.001 0.000 0.323 116 C C 0.386 175.390 174.990 0.023 0.000 1.276 116 C CA -0.799 58.252 59.018 0.055 0.000 1.543 116 C CB 0.940 28.740 27.740 0.100 0.000 2.211 116 C HN 0.664 nan 8.230 nan 0.000 0.493 117 E N 2.545 122.720 120.200 -0.042 0.000 2.141 117 E HA 0.520 4.870 4.350 0.001 0.000 0.259 117 E C -0.980 175.556 176.600 -0.107 0.000 0.883 117 E CA -0.040 56.331 56.400 -0.049 0.000 0.744 117 E CB 1.176 30.842 29.700 -0.056 0.000 1.150 117 E HN 0.590 nan 8.360 nan 0.000 0.420 118 I N 2.705 123.239 120.570 -0.059 0.000 2.404 118 I HA 0.418 4.588 4.170 0.001 0.000 0.293 118 I C -0.127 175.959 176.117 -0.051 0.000 0.992 118 I CA -0.863 60.382 61.300 -0.091 0.000 1.149 118 I CB 1.457 39.463 38.000 0.009 0.000 1.315 118 I HN 0.225 nan 8.210 nan 0.000 0.446 119 R N 5.779 126.234 120.500 -0.075 0.000 2.562 119 R HA 0.606 4.946 4.340 0.001 0.000 0.298 119 R C -1.963 174.369 176.300 0.053 0.000 0.961 119 R CA -0.432 55.649 56.100 -0.032 0.000 0.881 119 R CB 1.160 31.416 30.300 -0.073 0.000 1.159 119 R HN 0.499 nan 8.270 nan 0.000 0.450 120 F N 3.189 123.087 119.950 -0.087 0.000 2.561 120 F HA 0.498 5.026 4.527 0.001 0.000 0.313 120 F C -1.428 174.365 175.800 -0.011 0.000 1.126 120 F CA -0.512 57.475 58.000 -0.021 0.000 0.918 120 F CB 2.034 41.056 39.000 0.037 0.000 1.199 120 F HN 0.528 nan 8.300 nan 0.000 0.444 121 D N 4.362 124.526 120.400 -0.394 0.000 2.736 121 D HA 0.356 4.997 4.640 0.001 0.000 0.243 121 D C -0.799 175.367 176.300 -0.224 0.000 1.304 121 D CA -0.403 53.507 54.000 -0.150 0.000 0.934 121 D CB 2.122 42.863 40.800 -0.098 0.000 1.382 121 D HN 0.776 nan 8.370 nan 0.000 0.571 122 G N 0.528 109.332 108.800 0.006 0.000 2.461 122 G HA2 0.637 4.598 3.960 0.001 0.000 0.323 122 G HA3 0.637 4.598 3.960 0.001 0.000 0.323 122 G C -0.184 174.823 174.900 0.179 0.000 1.229 122 G CA -0.592 44.605 45.100 0.161 0.000 0.941 122 G HN 0.323 nan 8.290 nan 0.000 0.477 123 V N -0.300 119.655 119.914 0.069 0.000 3.130 123 V HA 0.679 4.799 4.120 0.001 0.000 0.310 123 V C 0.283 176.288 176.094 -0.149 0.000 1.158 123 V CA -1.202 61.105 62.300 0.012 0.000 1.029 123 V CB 1.877 33.683 31.823 -0.027 0.000 1.057 123 V HN 0.746 nan 8.190 nan 0.000 0.436 124 N N -0.440 118.217 118.700 -0.072 0.000 2.741 124 N HA -0.190 4.550 4.740 0.001 0.000 0.250 124 N C -0.666 174.725 175.510 -0.198 0.000 1.115 124 N CA 1.106 54.084 53.050 -0.119 0.000 0.724 124 N CB -1.392 37.009 38.487 -0.143 0.000 1.090 124 N HN 0.755 nan 8.380 nan 0.000 0.558 125 F N 1.457 121.404 119.950 -0.004 0.000 2.472 125 F HA 0.254 4.782 4.527 0.001 0.000 0.364 125 F C -1.324 174.469 175.800 -0.011 0.000 1.090 125 F CA -1.579 56.412 58.000 -0.015 0.000 1.188 125 F CB 0.331 39.298 39.000 -0.055 0.000 1.105 125 F HN -0.109 nan 8.300 nan 0.000 0.536 126 P HA 0.086 nan 4.420 nan 0.000 0.271 126 P C 0.166 177.508 177.300 0.070 0.000 1.218 126 P CA -0.055 63.094 63.100 0.081 0.000 0.780 126 P CB 0.938 32.672 31.700 0.056 0.000 0.901 127 A N 3.541 126.388 122.820 0.044 0.000 1.978 127 A HA -0.238 4.083 4.320 0.001 0.000 0.220 127 A C 1.452 179.037 177.584 0.002 0.000 1.170 127 A CA 2.204 54.256 52.037 0.025 0.000 0.636 127 A CB -1.357 17.654 19.000 0.019 0.000 0.810 127 A HN 0.776 nan 8.150 nan 0.000 0.448 128 N N -1.087 117.612 118.700 -0.002 0.000 2.280 128 N HA 0.308 5.048 4.740 0.001 0.000 0.192 128 N C 0.743 176.227 175.510 -0.043 0.000 1.109 128 N CA 0.532 53.569 53.050 -0.020 0.000 0.855 128 N CB 0.000 38.481 38.487 -0.011 0.000 0.974 128 N HN 0.319 nan 8.380 nan 0.000 0.482 129 G N 0.610 109.384 108.800 -0.042 0.000 2.547 129 G HA2 0.303 4.264 3.960 0.001 0.000 0.291 129 G HA3 0.303 4.264 3.960 0.001 0.000 0.291 129 G C -1.564 173.220 174.900 -0.193 0.000 1.211 129 G CA -1.414 43.625 45.100 -0.102 0.000 0.950 129 G HN -0.044 nan 8.290 nan 0.000 0.504 130 P HA -0.038 nan 4.420 nan 0.000 0.223 130 P C 1.823 178.930 177.300 -0.322 0.000 1.151 130 P CA 0.273 63.146 63.100 -0.378 0.000 0.787 130 P CB 0.222 31.569 31.700 -0.589 0.000 0.788 131 V N -0.002 119.717 119.914 -0.325 0.000 2.255 131 V HA -0.170 3.950 4.120 0.001 0.000 0.243 131 V C 2.523 178.486 176.094 -0.218 0.000 1.038 131 V CA 1.671 63.785 62.300 -0.311 0.000 1.008 131 V CB -1.059 30.423 31.823 -0.569 0.000 0.645 131 V HN 0.022 nan 8.190 nan 0.000 0.449 132 M N -0.482 119.026 119.600 -0.153 0.000 2.394 132 M HA -0.039 4.441 4.480 0.001 0.000 0.264 132 M C 1.845 178.089 176.300 -0.093 0.000 1.073 132 M CA 1.208 56.456 55.300 -0.086 0.000 1.111 132 M CB -0.976 31.608 32.600 -0.026 0.000 1.401 132 M HN 0.343 nan 8.290 nan 0.000 0.448 133 Q N 0.520 120.253 119.800 -0.112 0.000 2.360 133 Q HA 0.098 4.438 4.340 0.001 0.000 0.202 133 Q C -0.043 175.886 176.000 -0.117 0.000 0.915 133 Q CA 0.018 55.760 55.803 -0.102 0.000 0.943 133 Q CB 0.185 28.865 28.738 -0.096 0.000 1.064 133 Q HN 0.458 nan 8.270 nan 0.000 0.511 134 K N 0.532 120.843 120.400 -0.147 0.000 3.257 134 K HA -0.214 4.107 4.320 0.001 0.000 0.270 134 K C 0.379 176.896 176.600 -0.139 0.000 0.984 134 K CA 0.350 56.539 56.287 -0.163 0.000 0.739 134 K CB -0.882 31.524 32.500 -0.156 0.000 1.351 134 K HN 0.139 nan 8.250 nan 0.000 0.463 135 R N 0.668 121.076 120.500 -0.154 0.000 2.507 135 R HA 0.010 4.351 4.340 0.001 0.000 0.298 135 R C 0.398 176.610 176.300 -0.146 0.000 0.999 135 R CA 0.422 56.441 56.100 -0.135 0.000 1.082 135 R CB 0.574 30.794 30.300 -0.135 0.000 1.246 135 R HN 0.393 nan 8.270 nan 0.000 0.553 136 T N -3.350 111.108 114.554 -0.160 0.000 2.909 136 T HA 0.272 4.623 4.350 0.001 0.000 0.289 136 T C 1.047 175.672 174.700 -0.125 0.000 1.005 136 T CA -0.761 61.243 62.100 -0.161 0.000 1.084 136 T CB 2.069 70.820 68.868 -0.196 0.000 0.975 136 T HN -0.207 nan 8.240 nan 0.000 0.509 137 V N 1.856 121.702 119.914 -0.114 0.000 2.840 137 V HA 0.363 4.484 4.120 0.001 0.000 0.234 137 V C 0.546 176.618 176.094 -0.036 0.000 1.159 137 V CA 0.965 63.231 62.300 -0.057 0.000 1.194 137 V CB -0.276 31.520 31.823 -0.046 0.000 0.971 137 V HN 1.147 nan 8.190 nan 0.000 0.494 138 K N -1.591 118.771 120.400 -0.064 0.000 2.607 138 K HA 0.271 4.591 4.320 0.001 0.000 0.287 138 K C -2.125 174.448 176.600 -0.045 0.000 0.996 138 K CA -0.831 55.455 56.287 -0.000 0.000 0.876 138 K CB 0.822 33.379 32.500 0.096 0.000 1.496 138 K HN 0.011 nan 8.250 nan 0.000 0.415 139 W N 2.275 123.638 121.300 0.105 0.000 2.272 139 W HA 0.210 4.870 4.660 0.001 0.000 0.318 139 W C 0.448 177.028 176.519 0.102 0.000 1.255 139 W CA -0.110 57.290 57.345 0.092 0.000 1.200 139 W CB 0.770 30.239 29.460 0.015 0.000 1.170 139 W HN 0.358 nan 8.180 nan 0.000 0.549 140 E N 1.810 122.225 120.200 0.359 0.000 2.409 140 E HA 0.026 4.377 4.350 0.001 0.000 0.257 140 E C -0.115 176.602 176.600 0.195 0.000 1.150 140 E CA -0.577 55.975 56.400 0.253 0.000 0.942 140 E CB 0.425 30.248 29.700 0.206 0.000 0.979 140 E HN 0.148 nan 8.360 nan 0.000 0.447 141 L N 1.593 122.900 121.223 0.140 0.000 2.578 141 L HA -0.082 4.258 4.340 0.001 0.000 0.279 141 L C 0.399 177.284 176.870 0.024 0.000 1.227 141 L CA 0.931 55.823 54.840 0.087 0.000 0.900 141 L CB -0.345 41.739 42.059 0.042 0.000 1.144 141 L HN 0.307 nan 8.230 nan 0.000 0.496 142 S N 1.670 117.336 115.700 -0.058 0.000 2.578 142 S HA 0.713 5.183 4.470 0.001 0.000 0.301 142 S C -0.189 174.420 174.600 0.014 0.000 1.091 142 S CA -0.642 57.441 58.200 -0.196 0.000 1.032 142 S CB 1.747 64.412 63.200 -0.893 0.000 1.064 142 S HN 0.618 nan 8.310 nan 0.000 0.508 143 T N 2.003 116.641 114.554 0.139 0.000 2.847 143 T HA 0.328 4.679 4.350 0.001 0.000 0.291 143 T C -0.680 174.182 174.700 0.269 0.000 0.998 143 T CA -0.558 61.643 62.100 0.169 0.000 0.967 143 T CB 1.178 70.117 68.868 0.118 0.000 0.954 143 T HN 0.630 nan 8.240 nan 0.000 0.441 144 E N 2.807 123.160 120.200 0.255 0.000 2.249 144 E HA 0.318 4.668 4.350 0.001 0.000 0.280 144 E C -0.603 176.032 176.600 0.059 0.000 1.016 144 E CA -0.883 55.652 56.400 0.224 0.000 0.830 144 E CB 0.537 30.428 29.700 0.319 0.000 1.081 144 E HN 0.196 nan 8.360 nan 0.000 0.395 145 K N 4.242 124.646 120.400 0.007 0.000 2.307 145 K HA 0.370 4.691 4.320 0.001 0.000 0.263 145 K C -0.959 175.514 176.600 -0.212 0.000 0.973 145 K CA -0.775 55.426 56.287 -0.144 0.000 0.846 145 K CB 1.186 33.676 32.500 -0.016 0.000 1.100 145 K HN 0.412 nan 8.250 nan 0.000 0.438 146 L N 4.182 125.105 121.223 -0.499 0.000 2.329 146 L HA 0.520 4.861 4.340 0.001 0.000 0.279 146 L C -0.562 176.067 176.870 -0.401 0.000 1.014 146 L CA -0.882 53.701 54.840 -0.428 0.000 0.814 146 L CB 0.775 42.484 42.059 -0.583 0.000 1.257 146 L HN 0.523 nan 8.230 nan 0.000 0.424 147 Y N 0.630 120.797 120.300 -0.223 0.000 2.571 147 Y HA 0.816 5.366 4.550 0.001 0.000 0.341 147 Y C -1.114 174.774 175.900 -0.019 0.000 1.076 147 Y CA -1.567 56.505 58.100 -0.047 0.000 1.029 147 Y CB 0.956 39.496 38.460 0.134 0.000 1.308 147 Y HN 0.175 nan 8.280 nan 0.000 0.461 148 V N 3.711 123.678 119.914 0.089 0.000 2.567 148 V HA 0.619 4.739 4.120 0.001 0.000 0.289 148 V C -0.227 175.917 176.094 0.085 0.000 1.049 148 V CA -0.508 61.781 62.300 -0.018 0.000 0.969 148 V CB 1.321 33.157 31.823 0.022 0.000 0.995 148 V HN 0.856 nan 8.190 nan 0.000 0.471 149 R N 2.591 123.088 120.500 -0.004 0.000 2.566 149 R HA 0.318 4.659 4.340 0.001 0.000 0.271 149 R C -1.121 175.192 176.300 0.022 0.000 1.071 149 R CA -0.489 55.652 56.100 0.069 0.000 0.915 149 R CB 1.308 31.697 30.300 0.148 0.000 1.228 149 R HN 0.767 nan 8.270 nan 0.000 0.449 150 D N 2.936 123.358 120.400 0.038 0.000 2.772 150 D HA -0.176 4.464 4.640 0.001 0.000 0.233 150 D C 0.662 176.976 176.300 0.023 0.000 1.143 150 D CA 2.065 56.083 54.000 0.028 0.000 0.700 150 D CB -1.049 39.765 40.800 0.025 0.000 1.076 150 D HN 1.071 nan 8.370 nan 0.000 0.430 151 G N -2.081 106.733 108.800 0.024 0.000 2.168 151 G HA2 -0.208 3.752 3.960 0.001 0.000 0.263 151 G HA3 -0.208 3.752 3.960 0.001 0.000 0.263 151 G C 0.482 175.401 174.900 0.032 0.000 0.977 151 G CA 1.295 46.414 45.100 0.033 0.000 0.659 151 G HN 1.313 nan 8.290 nan 0.000 0.533 152 V N -3.228 116.676 119.914 -0.015 0.000 3.155 152 V HA 0.929 5.049 4.120 0.001 0.000 0.313 152 V C -0.098 175.860 176.094 -0.226 0.000 1.162 152 V CA -1.485 60.778 62.300 -0.062 0.000 1.048 152 V CB 2.070 33.898 31.823 0.008 0.000 1.092 152 V HN 0.809 nan 8.190 nan 0.000 0.447 153 L N 2.130 123.125 121.223 -0.380 0.000 2.296 153 L HA 0.688 5.028 4.340 0.001 0.000 0.286 153 L C -0.168 176.568 176.870 -0.223 0.000 1.023 153 L CA -0.061 54.515 54.840 -0.440 0.000 0.812 153 L CB 0.986 42.535 42.059 -0.850 0.000 1.223 153 L HN 0.793 nan 8.230 nan 0.000 0.421 154 K N 2.800 122.946 120.400 -0.424 0.000 2.238 154 K HA 0.808 5.128 4.320 0.001 0.000 0.239 154 K C -0.805 175.556 176.600 -0.400 0.000 0.987 154 K CA -0.618 55.379 56.287 -0.484 0.000 0.857 154 K CB 1.990 33.931 32.500 -0.931 0.000 1.154 154 K HN 0.740 nan 8.250 nan 0.000 0.439 155 S N -0.448 115.138 115.700 -0.189 0.000 2.596 155 S HA 0.657 5.127 4.470 0.001 0.000 0.270 155 S C -1.798 172.818 174.600 0.027 0.000 1.155 155 S CA -0.881 57.306 58.200 -0.022 0.000 0.827 155 S CB 1.910 65.184 63.200 0.123 0.000 1.130 155 S HN 0.614 nan 8.310 nan 0.000 0.467 156 D N -1.039 119.398 120.400 0.062 0.000 2.602 156 D HA 0.754 5.395 4.640 0.001 0.000 0.236 156 D C -0.393 175.861 176.300 -0.078 0.000 1.209 156 D CA -0.646 53.350 54.000 -0.007 0.000 0.831 156 D CB 1.123 41.938 40.800 0.026 0.000 1.478 156 D HN 0.959 nan 8.370 nan 0.000 0.438 157 G N -0.309 108.320 108.800 -0.286 0.000 2.733 157 G HA2 0.459 4.419 3.960 0.001 0.000 0.297 157 G HA3 0.459 4.419 3.960 0.001 0.000 0.297 157 G C -1.439 173.088 174.900 -0.621 0.000 1.422 157 G CA -1.033 43.751 45.100 -0.526 0.000 0.942 157 G HN 0.391 nan 8.290 nan 0.000 0.510 158 N N 1.252 119.785 118.700 -0.279 0.000 2.699 158 N HA 0.315 5.055 4.740 0.001 0.000 0.232 158 N C -1.014 174.543 175.510 0.079 0.000 1.027 158 N CA -0.260 52.716 53.050 -0.123 0.000 0.920 158 N CB 1.020 39.497 38.487 -0.018 0.000 1.148 158 N HN 0.331 nan 8.380 nan 0.000 0.509 159 Y N 0.627 120.928 120.300 0.000 0.000 2.458 159 Y HA 0.726 5.276 4.550 0.001 0.000 0.322 159 Y C 0.481 176.531 175.900 0.250 0.000 1.259 159 Y CA -2.051 56.080 58.100 0.052 0.000 1.302 159 Y CB 0.983 39.309 38.460 -0.224 0.000 1.314 159 Y HN 0.372 nan 8.280 nan 0.000 0.509 160 A N 1.310 124.474 122.820 0.573 0.000 2.517 160 A HA 0.679 4.999 4.320 0.001 0.000 0.297 160 A C -1.756 176.032 177.584 0.340 0.000 1.050 160 A CA -0.687 51.589 52.037 0.400 0.000 0.694 160 A CB 0.872 20.023 19.000 0.251 0.000 1.277 160 A HN 0.682 nan 8.150 nan 0.000 0.400 161 L N 1.764 123.014 121.223 0.044 0.000 2.289 161 L HA 0.504 4.845 4.340 0.001 0.000 0.285 161 L C 0.961 177.841 176.870 0.017 0.000 1.049 161 L CA -0.435 54.277 54.840 -0.213 0.000 0.804 161 L CB 1.869 43.689 42.059 -0.398 0.000 1.195 161 L HN 0.765 nan 8.230 nan 0.000 0.428 162 S N 3.678 119.350 115.700 -0.046 0.000 2.564 162 S HA 0.512 4.983 4.470 0.001 0.000 0.278 162 S C -0.347 174.139 174.600 -0.191 0.000 1.333 162 S CA -0.498 57.558 58.200 -0.241 0.000 1.048 162 S CB 0.337 63.450 63.200 -0.145 0.000 0.900 162 S HN 0.400 nan 8.310 nan 0.000 0.505 163 L N 2.947 124.039 121.223 -0.218 0.000 2.330 163 L HA 0.516 4.857 4.340 0.001 0.000 0.271 163 L C 0.537 177.337 176.870 -0.117 0.000 1.013 163 L CA -0.968 53.787 54.840 -0.142 0.000 0.816 163 L CB 1.190 43.178 42.059 -0.119 0.000 1.287 163 L HN 0.610 nan 8.230 nan 0.000 0.435 164 E N 1.128 121.272 120.200 -0.092 0.000 2.417 164 E HA 0.073 4.424 4.350 0.001 0.000 0.261 164 E C 0.927 177.491 176.600 -0.059 0.000 1.000 164 E CA 1.204 57.564 56.400 -0.066 0.000 0.919 164 E CB 0.790 30.456 29.700 -0.056 0.000 0.955 164 E HN 0.779 nan 8.360 nan 0.000 0.455 165 G N 2.853 111.625 108.800 -0.047 0.000 2.284 165 G HA2 -0.241 3.720 3.960 0.001 0.000 0.247 165 G HA3 -0.241 3.720 3.960 0.001 0.000 0.247 165 G C 0.565 175.440 174.900 -0.041 0.000 1.012 165 G CA 0.172 45.250 45.100 -0.038 0.000 0.618 165 G HN 1.351 nan 8.290 nan 0.000 0.521 166 G N -1.891 106.870 108.800 -0.065 0.000 2.334 166 G HA2 0.616 4.576 3.960 0.001 0.000 0.566 166 G HA3 0.616 4.576 3.960 0.001 0.000 0.566 166 G C 0.787 175.634 174.900 -0.090 0.000 1.413 166 G CA 1.134 46.190 45.100 -0.072 0.000 0.993 166 G HN 2.589 nan 8.290 nan 0.000 0.642 167 G N -0.535 108.204 108.800 -0.102 0.000 2.757 167 G HA2 0.393 4.354 3.960 0.001 0.000 0.638 167 G HA3 0.393 4.354 3.960 0.001 0.000 0.638 167 G C -0.619 174.134 174.900 -0.244 0.000 1.344 167 G CA 0.450 45.525 45.100 -0.042 0.000 0.855 167 G HN 1.916 nan 8.290 nan 0.000 0.537 168 H N -1.687 117.432 119.070 0.081 0.000 2.865 168 H HA 0.680 5.237 4.556 0.001 0.000 0.372 168 H C -1.091 174.355 175.328 0.196 0.000 1.173 168 H CA -0.406 55.710 56.048 0.114 0.000 1.147 168 H CB 1.986 31.809 29.762 0.101 0.000 1.805 168 H HN 0.787 nan 8.280 nan 0.000 0.553 169 Y N 1.635 122.035 120.300 0.168 0.000 2.329 169 Y HA 0.433 4.983 4.550 0.001 0.000 0.328 169 Y C -1.129 174.905 175.900 0.223 0.000 0.992 169 Y CA -0.949 57.244 58.100 0.156 0.000 1.151 169 Y CB 0.774 39.290 38.460 0.093 0.000 1.150 169 Y HN 0.484 nan 8.280 nan 0.000 0.450 170 R N 4.236 124.729 120.500 -0.012 0.000 2.486 170 R HA 0.614 4.955 4.340 0.001 0.000 0.286 170 R C -1.243 174.970 176.300 -0.145 0.000 0.999 170 R CA -0.467 55.628 56.100 -0.008 0.000 0.993 170 R CB 1.485 31.808 30.300 0.038 0.000 1.084 170 R HN 0.798 nan 8.270 nan 0.000 0.487 171 C N 2.174 121.448 119.300 -0.043 0.000 2.608 171 C HA 0.367 4.828 4.460 0.001 0.000 0.325 171 C C -1.382 173.568 174.990 -0.067 0.000 1.147 171 C CA -0.698 58.195 59.018 -0.209 0.000 1.359 171 C CB 1.394 28.909 27.740 -0.375 0.000 1.912 171 C HN 0.698 nan 8.230 nan 0.000 0.466 172 D N 3.801 124.115 120.400 -0.143 0.000 2.232 172 D HA 0.446 5.086 4.640 0.001 0.000 0.242 172 D C -0.753 175.474 176.300 -0.121 0.000 1.093 172 D CA 0.215 54.139 54.000 -0.127 0.000 0.845 172 D CB 0.941 41.669 40.800 -0.121 0.000 1.124 172 D HN 0.378 nan 8.370 nan 0.000 0.467 173 F N 2.236 121.905 119.950 -0.468 0.000 2.436 173 F HA 0.337 4.865 4.527 0.001 0.000 0.340 173 F C 0.532 176.144 175.800 -0.313 0.000 1.113 173 F CA -0.528 57.221 58.000 -0.418 0.000 1.022 173 F CB 1.270 39.918 39.000 -0.587 0.000 1.128 173 F HN -0.193 nan 8.300 nan 0.000 0.466 174 K N 3.058 123.366 120.400 -0.153 0.000 2.545 174 K HA 0.500 4.820 4.320 0.001 0.000 0.252 174 K C -0.932 175.572 176.600 -0.159 0.000 0.948 174 K CA -0.542 55.675 56.287 -0.117 0.000 0.827 174 K CB 1.852 34.292 32.500 -0.099 0.000 1.128 174 K HN 0.516 nan 8.250 nan 0.000 0.429 175 T N 1.063 115.507 114.554 -0.184 0.000 2.887 175 T HA 0.508 4.859 4.350 0.001 0.000 0.288 175 T C -0.449 174.050 174.700 -0.335 0.000 1.021 175 T CA -0.510 61.398 62.100 -0.320 0.000 1.000 175 T CB 1.690 70.226 68.868 -0.554 0.000 1.034 175 T HN 0.316 nan 8.240 nan 0.000 0.467 176 T N 2.621 116.994 114.554 -0.301 0.000 2.792 176 T HA 0.537 4.888 4.350 0.001 0.000 0.280 176 T C -1.255 173.335 174.700 -0.185 0.000 0.990 176 T CA -0.486 61.486 62.100 -0.212 0.000 0.960 176 T CB 0.376 69.200 68.868 -0.075 0.000 0.939 176 T HN 0.405 nan 8.240 nan 0.000 0.439 177 Y N 1.921 122.308 120.300 0.145 0.000 2.341 177 Y HA 0.522 5.073 4.550 0.001 0.000 0.337 177 Y C 0.640 176.723 175.900 0.305 0.000 1.014 177 Y CA -1.002 57.308 58.100 0.350 0.000 1.111 177 Y CB 1.371 40.065 38.460 0.390 0.000 1.194 177 Y HN 0.347 nan 8.280 nan 0.000 0.462 178 K N 2.541 123.275 120.400 0.557 0.000 2.572 178 K HA 0.665 4.986 4.320 0.001 0.000 0.244 178 K C -0.708 176.090 176.600 0.330 0.000 0.965 178 K CA -0.701 55.815 56.287 0.382 0.000 0.943 178 K CB 1.691 34.319 32.500 0.213 0.000 1.154 178 K HN 0.754 nan 8.250 nan 0.000 0.447 179 A N 2.540 125.491 122.820 0.219 0.000 2.498 179 A HA 0.060 4.380 4.320 0.001 0.000 0.239 179 A C 0.287 177.852 177.584 -0.032 0.000 1.068 179 A CA 0.046 52.027 52.037 -0.093 0.000 0.766 179 A CB 0.172 18.860 19.000 -0.519 0.000 1.003 179 A HN 0.757 nan 8.150 nan 0.000 0.497 180 K N 0.965 121.322 120.400 -0.071 0.000 2.596 180 K HA 0.095 4.415 4.320 0.001 0.000 0.211 180 K C 0.197 176.752 176.600 -0.075 0.000 1.046 180 K CA 0.283 56.536 56.287 -0.057 0.000 1.202 180 K CB -0.181 32.286 32.500 -0.056 0.000 0.925 180 K HN 0.734 nan 8.250 nan 0.000 0.486 181 K N -1.791 118.548 120.400 -0.101 0.000 2.578 181 K HA 0.218 4.538 4.320 0.001 0.000 0.287 181 K C -1.111 175.438 176.600 -0.086 0.000 1.010 181 K CA -0.837 55.401 56.287 -0.083 0.000 0.889 181 K CB 1.281 33.727 32.500 -0.089 0.000 1.514 181 K HN -0.235 nan 8.250 nan 0.000 0.424 182 V N 2.278 122.161 119.914 -0.051 0.000 2.470 182 V HA 0.227 4.347 4.120 0.001 0.000 0.276 182 V C 0.196 176.259 176.094 -0.052 0.000 1.040 182 V CA -0.197 62.083 62.300 -0.033 0.000 1.008 182 V CB 0.391 32.209 31.823 -0.008 0.000 0.990 182 V HN 0.544 nan 8.190 nan 0.000 0.477 183 V N 2.573 122.449 119.914 -0.064 0.000 3.102 183 V HA 0.611 4.731 4.120 0.001 0.000 0.312 183 V C -0.439 175.669 176.094 0.023 0.000 1.135 183 V CA -1.115 61.138 62.300 -0.078 0.000 1.022 183 V CB 1.852 33.505 31.823 -0.282 0.000 1.056 183 V HN 0.752 nan 8.190 nan 0.000 0.436 184 Q N 1.135 120.976 119.800 0.068 0.000 2.314 184 Q HA 0.523 4.864 4.340 0.001 0.000 0.258 184 Q C -1.035 175.063 176.000 0.164 0.000 0.954 184 Q CA -0.431 55.449 55.803 0.129 0.000 0.890 184 Q CB 1.092 29.944 28.738 0.190 0.000 1.210 184 Q HN 0.764 nan 8.270 nan 0.000 0.410 185 L N 6.529 127.840 121.223 0.147 0.000 2.326 185 L HA 0.490 4.830 4.340 0.001 0.000 0.278 185 L C -1.860 175.071 176.870 0.101 0.000 1.092 185 L CA -2.047 52.868 54.840 0.125 0.000 0.810 185 L CB 0.721 42.825 42.059 0.074 0.000 1.153 185 L HN 0.633 nan 8.230 nan 0.000 0.439 186 P HA 0.209 nan 4.420 nan 0.000 0.278 186 P C -1.154 176.230 177.300 0.140 0.000 1.258 186 P CA -0.595 62.569 63.100 0.106 0.000 0.811 186 P CB 1.058 32.842 31.700 0.140 0.000 1.063 187 D N -0.592 119.904 120.400 0.160 0.000 2.383 187 D HA 0.103 4.744 4.640 0.001 0.000 0.248 187 D C -0.087 176.416 176.300 0.338 0.000 1.170 187 D CA -0.061 54.063 54.000 0.206 0.000 0.977 187 D CB 0.116 41.010 40.800 0.157 0.000 1.120 187 D HN 0.320 nan 8.370 nan 0.000 0.481 188 Y N 2.141 122.557 120.300 0.193 0.000 2.810 188 Y HA -0.036 4.515 4.550 0.001 0.000 0.332 188 Y C 0.689 176.748 175.900 0.265 0.000 1.243 188 Y CA 0.936 59.151 58.100 0.193 0.000 1.537 188 Y CB 0.003 38.540 38.460 0.127 0.000 1.265 188 Y HN 0.351 nan 8.280 nan 0.000 0.572 189 H N 0.887 119.855 119.070 -0.170 0.000 2.918 189 H HA 0.610 5.166 4.556 0.001 0.000 0.303 189 H C -1.519 173.723 175.328 -0.144 0.000 1.380 189 H CA -1.092 54.938 56.048 -0.031 0.000 1.134 189 H CB 0.759 30.554 29.762 0.056 0.000 1.842 189 H HN 0.477 nan 8.280 nan 0.000 0.533 190 S N -0.087 115.651 115.700 0.063 0.000 2.600 190 S HA 0.621 5.091 4.470 0.001 0.000 0.300 190 S C -0.641 173.965 174.600 0.010 0.000 1.087 190 S CA -0.742 57.456 58.200 -0.004 0.000 0.965 190 S CB 2.158 65.413 63.200 0.092 0.000 1.089 190 S HN 0.448 nan 8.310 nan 0.000 0.496 191 V N 2.111 121.994 119.914 -0.052 0.000 2.525 191 V HA 0.377 4.497 4.120 0.001 0.000 0.299 191 V C -1.191 174.771 176.094 -0.221 0.000 1.034 191 V CA -0.832 61.347 62.300 -0.202 0.000 0.863 191 V CB 2.012 33.661 31.823 -0.291 0.000 0.999 191 V HN 0.777 nan 8.190 nan 0.000 0.423 192 D N 3.191 123.486 120.400 -0.175 0.000 2.210 192 D HA 0.508 5.148 4.640 0.001 0.000 0.249 192 D C -0.340 175.809 176.300 -0.252 0.000 1.078 192 D CA 0.024 53.969 54.000 -0.092 0.000 0.875 192 D CB 0.779 41.618 40.800 0.064 0.000 1.175 192 D HN 0.561 nan 8.370 nan 0.000 0.440 193 H N 0.587 119.638 119.070 -0.032 0.000 2.821 193 H HA 0.314 4.870 4.556 0.001 0.000 0.373 193 H C -0.724 174.633 175.328 0.049 0.000 1.165 193 H CA -0.585 55.448 56.048 -0.026 0.000 1.154 193 H CB 2.516 32.185 29.762 -0.155 0.000 1.765 193 H HN 0.475 nan 8.280 nan 0.000 0.549 194 H N 2.148 121.300 119.070 0.138 0.000 2.744 194 H HA 0.404 4.960 4.556 0.001 0.000 0.339 194 H C -1.439 173.977 175.328 0.146 0.000 1.004 194 H CA -0.589 55.524 56.048 0.108 0.000 1.257 194 H CB 1.921 31.738 29.762 0.090 0.000 1.552 194 H HN 0.538 nan 8.280 nan 0.000 0.522 195 I N 4.227 124.706 120.570 -0.151 0.000 2.569 195 I HA 0.343 4.514 4.170 0.001 0.000 0.296 195 I C -1.249 174.773 176.117 -0.159 0.000 1.028 195 I CA -0.465 60.751 61.300 -0.140 0.000 1.082 195 I CB 1.891 39.862 38.000 -0.048 0.000 1.264 195 I HN 0.724 nan 8.210 nan 0.000 0.429 196 E N 7.046 127.188 120.200 -0.097 0.000 2.304 196 E HA 0.397 4.748 4.350 0.001 0.000 0.277 196 E C -1.504 175.124 176.600 0.046 0.000 0.898 196 E CA -0.708 55.674 56.400 -0.029 0.000 0.764 196 E CB 1.985 31.618 29.700 -0.112 0.000 1.216 196 E HN 0.556 nan 8.360 nan 0.000 0.419 197 I N 6.079 126.705 120.570 0.095 0.000 2.379 197 I HA 0.035 4.205 4.170 0.001 0.000 0.290 197 I C 1.082 177.215 176.117 0.028 0.000 1.063 197 I CA -0.287 61.066 61.300 0.089 0.000 1.351 197 I CB 0.580 38.666 38.000 0.145 0.000 1.410 197 I HN 0.645 nan 8.210 nan 0.000 0.505 198 I N 3.851 124.385 120.570 -0.061 0.000 2.494 198 I HA -0.008 4.162 4.170 0.001 0.000 0.250 198 I C 1.028 177.088 176.117 -0.095 0.000 1.112 198 I CA 1.065 62.278 61.300 -0.145 0.000 1.438 198 I CB -0.667 37.106 38.000 -0.379 0.000 1.111 198 I HN 0.635 nan 8.210 nan 0.000 0.431 199 S N 0.363 116.016 115.700 -0.079 0.000 2.550 199 S HA 0.674 5.144 4.470 0.001 0.000 0.270 199 S C -0.852 173.678 174.600 -0.117 0.000 1.145 199 S CA -0.719 57.403 58.200 -0.131 0.000 0.852 199 S CB 2.283 65.396 63.200 -0.146 0.000 1.119 199 S HN 0.469 nan 8.310 nan 0.000 0.465 200 H N -1.566 117.337 119.070 -0.278 0.000 3.064 200 H HA 0.707 5.263 4.556 0.001 0.000 0.352 200 H C -1.528 173.561 175.328 -0.398 0.000 1.260 200 H CA -0.891 54.903 56.048 -0.423 0.000 1.160 200 H CB 0.418 29.704 29.762 -0.792 0.000 1.879 200 H HN 0.612 nan 8.280 nan 0.000 0.544 201 D N 0.603 120.835 120.400 -0.279 0.000 2.411 201 D HA 0.102 4.743 4.640 0.001 0.000 0.251 201 D C 1.054 177.243 176.300 -0.184 0.000 1.201 201 D CA -0.853 53.008 54.000 -0.232 0.000 0.996 201 D CB 1.160 41.877 40.800 -0.140 0.000 1.101 201 D HN 0.584 nan 8.370 nan 0.000 0.504 202 K N -0.414 119.912 120.400 -0.124 0.000 2.089 202 K HA -0.201 4.120 4.320 0.001 0.000 0.210 202 K C 0.805 177.412 176.600 0.011 0.000 1.048 202 K CA 2.098 58.354 56.287 -0.052 0.000 0.926 202 K CB -0.291 32.188 32.500 -0.035 0.000 0.714 202 K HN 0.626 nan 8.250 nan 0.000 0.448 203 D N -2.274 118.136 120.400 0.017 0.000 2.424 203 D HA -0.037 4.603 4.640 0.001 0.000 0.220 203 D C -0.487 175.928 176.300 0.193 0.000 1.150 203 D CA -0.491 53.571 54.000 0.103 0.000 0.831 203 D CB -0.383 40.439 40.800 0.038 0.000 0.981 203 D HN 0.256 nan 8.370 nan 0.000 0.500 204 Y N -0.211 120.043 120.300 -0.075 0.000 4.409 204 Y HA -0.312 4.238 4.550 0.001 0.000 0.228 204 Y C 1.706 177.536 175.900 -0.117 0.000 1.108 204 Y CA 0.580 58.570 58.100 -0.183 0.000 1.955 204 Y CB -2.690 35.579 38.460 -0.319 0.000 1.615 204 Y HN 0.043 nan 8.280 nan 0.000 0.665 205 S N -0.415 115.310 115.700 0.042 0.000 2.442 205 S HA -0.072 4.398 4.470 0.001 0.000 0.236 205 S C 0.705 175.315 174.600 0.017 0.000 1.007 205 S CA 1.069 59.297 58.200 0.047 0.000 0.965 205 S CB -0.041 63.175 63.200 0.027 0.000 0.773 205 S HN 0.475 nan 8.310 nan 0.000 0.504 206 N N 0.774 119.447 118.700 -0.045 0.000 2.430 206 N HA 0.446 5.186 4.740 0.001 0.000 0.290 206 N C -1.621 173.816 175.510 -0.122 0.000 1.063 206 N CA -0.101 52.910 53.050 -0.066 0.000 0.883 206 N CB 2.429 40.878 38.487 -0.063 0.000 1.465 206 N HN -0.107 nan 8.380 nan 0.000 0.493 207 V N 2.128 121.967 119.914 -0.124 0.000 2.760 207 V HA 0.403 4.523 4.120 0.001 0.000 0.309 207 V C -0.239 175.807 176.094 -0.079 0.000 1.077 207 V CA -0.961 61.246 62.300 -0.155 0.000 0.910 207 V CB 2.560 34.183 31.823 -0.333 0.000 1.008 207 V HN 0.628 nan 8.190 nan 0.000 0.424 208 N N 3.613 122.283 118.700 -0.049 0.000 2.392 208 N HA 0.582 5.322 4.740 0.001 0.000 0.283 208 N C -1.769 173.765 175.510 0.040 0.000 1.003 208 N CA -0.472 52.578 53.050 0.001 0.000 0.892 208 N CB 1.971 40.458 38.487 0.000 0.000 1.193 208 N HN 0.533 nan 8.380 nan 0.000 0.487 209 L N 3.850 125.140 121.223 0.111 0.000 2.365 209 L HA 0.485 4.825 4.340 0.001 0.000 0.273 209 L C -1.146 175.889 176.870 0.275 0.000 1.000 209 L CA -0.533 54.396 54.840 0.149 0.000 0.819 209 L CB 1.531 43.679 42.059 0.148 0.000 1.284 209 L HN 0.632 nan 8.230 nan 0.000 0.418 210 H N 3.180 122.241 119.070 -0.015 0.000 2.679 210 H HA 0.548 5.105 4.556 0.001 0.000 0.367 210 H C -1.230 174.056 175.328 -0.071 0.000 1.162 210 H CA -0.919 55.092 56.048 -0.061 0.000 1.181 210 H CB 2.564 32.314 29.762 -0.020 0.000 1.693 210 H HN 0.535 nan 8.280 nan 0.000 0.538 211 E N 1.898 122.073 120.200 -0.042 0.000 2.331 211 E HA 0.219 4.570 4.350 0.001 0.000 0.275 211 E C -1.511 175.012 176.600 -0.129 0.000 0.895 211 E CA -0.689 55.696 56.400 -0.025 0.000 0.753 211 E CB 2.031 31.726 29.700 -0.007 0.000 1.216 211 E HN 0.693 nan 8.360 nan 0.000 0.434 212 H N 0.660 119.772 119.070 0.070 0.000 2.572 212 H HA 0.715 5.271 4.556 0.001 0.000 0.359 212 H C -0.946 174.425 175.328 0.070 0.000 1.134 212 H CA -0.793 55.306 56.048 0.087 0.000 1.187 212 H CB 2.095 31.941 29.762 0.139 0.000 1.597 212 H HN 0.555 nan 8.280 nan 0.000 0.524 213 A N 2.444 125.331 122.820 0.113 0.000 2.520 213 A HA 0.476 4.797 4.320 0.001 0.000 0.298 213 A C -1.009 176.508 177.584 -0.112 0.000 1.051 213 A CA -0.680 51.318 52.037 -0.065 0.000 0.690 213 A CB 2.454 21.376 19.000 -0.130 0.000 1.281 213 A HN 0.767 nan 8.150 nan 0.000 0.402 214 E N 1.258 121.326 120.200 -0.220 0.000 2.290 214 E HA 0.629 4.979 4.350 0.001 0.000 0.274 214 E C -0.521 175.754 176.600 -0.542 0.000 0.889 214 E CA -0.658 55.559 56.400 -0.306 0.000 0.760 214 E CB 1.907 31.483 29.700 -0.207 0.000 1.206 214 E HN 1.113 nan 8.360 nan 0.000 0.419 215 A N 4.168 126.587 122.820 -0.668 0.000 2.316 215 A HA 0.532 4.853 4.320 0.001 0.000 0.284 215 A C -0.845 176.314 177.584 -0.708 0.000 1.115 215 A CA -0.219 51.411 52.037 -0.677 0.000 0.812 215 A CB 0.486 18.820 19.000 -1.110 0.000 1.064 215 A HN 0.679 nan 8.150 nan 0.000 0.489 216 H N 0.344 119.372 119.070 -0.070 0.000 2.961 216 H HA 0.507 5.063 4.556 0.001 0.000 0.371 216 H C -0.156 175.210 175.328 0.063 0.000 1.190 216 H CA 0.051 56.096 56.048 -0.005 0.000 1.138 216 H CB 2.080 31.842 29.762 0.000 0.000 1.816 216 H HN 0.751 nan 8.280 nan 0.000 0.551 217 S N -0.326 115.497 115.700 0.205 0.000 2.993 217 S HA 0.209 4.680 4.470 0.001 0.000 0.257 217 S C -0.195 174.489 174.600 0.140 0.000 0.997 217 S CA -0.543 57.767 58.200 0.185 0.000 1.191 217 S CB 0.604 63.905 63.200 0.169 0.000 1.143 217 S HN 0.477 nan 8.310 nan 0.000 0.655 218 E N 0.000 120.273 120.200 0.122 0.000 2.725 218 E HA 0.000 4.350 4.350 0.001 0.000 0.291 218 E CA 0.000 56.444 56.400 0.073 0.000 0.976 218 E CB 0.000 29.741 29.700 0.067 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440