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 1ppv_1_A DATA FIRST_RESID 4 DATA SEQUENCE EHVILLNAQG VPTGTLEKYA AHTADTRLHL AFSSWLFNAK GQLLVTRRAL DATA SEQUENCE SKKAWPGVWT NSVCGHPQLG ESNEDAVIRR CRYELGVEIT PPESIYPDFR DATA SEQUENCE YRATDPSGIV ENEVCPVFAA RTTSALQIND DEVMDYQWCD LADVLHGIDA DATA SEQUENCE TPWAFSPWMV MQATNREARK RLSAFT 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.556 176.600 -0.073 0.000 1.382 4 E CA 0.000 56.324 56.400 -0.127 0.000 0.976 4 E CB 0.000 29.614 29.700 -0.144 0.000 0.812 5 H N 0.191 119.237 119.070 -0.040 0.000 2.864 5 H HA 0.799 5.338 4.556 -0.029 0.000 0.354 5 H C -0.501 174.770 175.328 -0.095 0.000 1.208 5 H CA -0.667 55.340 56.048 -0.070 0.000 1.191 5 H CB 1.409 31.141 29.762 -0.050 0.000 1.889 5 H HN 0.317 nan 8.280 nan 0.000 0.574 6 V N -0.861 119.070 119.914 0.028 0.000 2.919 6 V HA 0.554 4.646 4.120 -0.048 0.000 0.316 6 V C -0.194 175.969 176.094 0.116 0.000 1.077 6 V CA -1.132 61.160 62.300 -0.013 0.000 0.977 6 V CB 1.580 33.165 31.823 -0.397 0.000 1.039 6 V HN 0.665 nan 8.190 nan 0.000 0.441 7 I N 3.726 124.402 120.570 0.177 0.000 2.307 7 I HA 0.355 4.496 4.170 -0.048 0.000 0.289 7 I C -0.041 176.145 176.117 0.115 0.000 1.021 7 I CA -0.367 61.012 61.300 0.132 0.000 1.224 7 I CB 1.261 39.352 38.000 0.152 0.000 1.376 7 I HN 0.504 nan 8.210 nan 0.000 0.470 8 L N 7.179 128.433 121.223 0.050 0.000 2.453 8 L HA 0.259 4.571 4.340 -0.048 0.000 0.272 8 L C -0.272 176.621 176.870 0.038 0.000 1.182 8 L CA 0.077 54.943 54.840 0.043 0.000 0.858 8 L CB 0.346 42.404 42.059 -0.002 0.000 1.120 8 L HN 0.445 nan 8.230 nan 0.000 0.474 9 L N 3.713 124.957 121.223 0.035 0.000 2.346 9 L HA 0.420 4.731 4.340 -0.048 0.000 0.274 9 L C 0.229 177.100 176.870 0.002 0.000 1.007 9 L CA -0.663 54.188 54.840 0.017 0.000 0.818 9 L CB 1.767 43.833 42.059 0.011 0.000 1.284 9 L HN 0.719 nan 8.230 nan 0.000 0.424 10 N N 1.383 120.083 118.700 -0.001 0.000 2.374 10 N HA 0.277 4.988 4.740 -0.048 0.000 0.284 10 N C 1.041 176.545 175.510 -0.010 0.000 1.280 10 N CA -0.157 52.889 53.050 -0.006 0.000 0.963 10 N CB 0.957 39.441 38.487 -0.004 0.000 1.141 10 N HN 0.634 nan 8.380 nan 0.000 0.565 11 A N -0.635 122.179 122.820 -0.010 0.000 1.917 11 A HA -0.249 4.042 4.320 -0.048 0.000 0.219 11 A C 1.399 178.977 177.584 -0.010 0.000 1.182 11 A CA 1.349 53.378 52.037 -0.013 0.000 0.633 11 A CB -0.838 18.157 19.000 -0.009 0.000 0.819 11 A HN 0.839 nan 8.150 nan 0.000 0.448 12 Q N -0.944 118.853 119.800 -0.005 0.000 2.407 12 Q HA 0.376 4.687 4.340 -0.048 0.000 0.214 12 Q C 0.580 176.580 176.000 -0.000 0.000 1.043 12 Q CA 0.081 55.884 55.803 -0.001 0.000 0.983 12 Q CB 0.657 29.397 28.738 0.003 0.000 1.211 12 Q HN 0.225 nan 8.270 nan 0.000 0.564 13 G N 1.046 109.848 108.800 0.004 0.000 3.639 13 G HA2 0.296 4.227 3.960 -0.048 0.000 0.279 13 G HA3 0.296 4.227 3.960 -0.048 0.000 0.279 13 G C -0.467 174.441 174.900 0.014 0.000 1.312 13 G CA -0.316 44.787 45.100 0.006 0.000 1.355 13 G HN 0.306 nan 8.290 nan 0.000 0.595 14 V N 1.337 121.257 119.914 0.010 0.000 2.461 14 V HA 0.190 4.281 4.120 -0.048 0.000 0.275 14 V C -1.882 174.220 176.094 0.014 0.000 1.047 14 V CA -1.825 60.483 62.300 0.013 0.000 0.955 14 V CB 1.652 33.480 31.823 0.009 0.000 0.988 14 V HN 0.143 nan 8.190 nan 0.000 0.471 15 P HA 0.063 nan 4.420 nan 0.000 0.262 15 P C 0.694 177.997 177.300 0.005 0.000 1.182 15 P CA 0.462 63.573 63.100 0.019 0.000 0.761 15 P CB 0.464 32.178 31.700 0.023 0.000 0.795 16 T N -0.057 114.496 114.554 -0.001 0.000 3.058 16 T HA 0.543 4.864 4.350 -0.048 0.000 0.278 16 T C 0.562 175.248 174.700 -0.022 0.000 0.974 16 T CA 0.161 62.254 62.100 -0.011 0.000 0.893 16 T CB 0.047 68.910 68.868 -0.009 0.000 1.138 16 T HN 0.557 nan 8.240 nan 0.000 0.529 17 G N 0.856 109.639 108.800 -0.030 0.000 2.333 17 G HA2 0.463 4.394 3.960 -0.048 0.000 0.288 17 G HA3 0.463 4.394 3.960 -0.048 0.000 0.288 17 G C -1.178 173.681 174.900 -0.068 0.000 1.286 17 G CA -0.114 44.955 45.100 -0.053 0.000 0.865 17 G HN 0.872 nan 8.290 nan 0.000 0.506 18 T N -2.160 112.336 114.554 -0.097 0.000 2.841 18 T HA 0.825 5.146 4.350 -0.048 0.000 0.296 18 T C -0.895 173.752 174.700 -0.089 0.000 1.166 18 T CA -0.819 61.213 62.100 -0.113 0.000 1.007 18 T CB 2.013 70.715 68.868 -0.276 0.000 1.253 18 T HN 0.901 nan 8.240 nan 0.000 0.511 19 L N 0.506 121.685 121.223 -0.073 0.000 2.424 19 L HA 0.571 4.882 4.340 -0.048 0.000 0.258 19 L C -0.146 176.697 176.870 -0.046 0.000 0.995 19 L CA -1.185 53.607 54.840 -0.080 0.000 0.821 19 L CB 2.240 44.216 42.059 -0.137 0.000 1.383 19 L HN 0.782 nan 8.230 nan 0.000 0.410 20 E N 2.088 122.270 120.200 -0.029 0.000 2.398 20 E HA -0.037 4.284 4.350 -0.048 0.000 0.263 20 E C 0.328 176.907 176.600 -0.035 0.000 1.046 20 E CA 0.191 56.593 56.400 0.003 0.000 0.908 20 E CB 1.362 31.075 29.700 0.022 0.000 0.963 20 E HN 0.585 nan 8.360 nan 0.000 0.431 21 K N 3.832 124.217 120.400 -0.024 0.000 2.026 21 K HA -0.227 4.064 4.320 -0.048 0.000 0.208 21 K C 1.930 178.555 176.600 0.042 0.000 1.048 21 K CA 1.251 57.494 56.287 -0.074 0.000 0.929 21 K CB -0.294 32.161 32.500 -0.075 0.000 0.713 21 K HN 0.580 nan 8.250 nan 0.000 0.439 22 Y N 0.666 120.957 120.300 -0.015 0.000 2.145 22 Y HA -0.139 4.375 4.550 -0.060 0.000 0.286 22 Y C 1.952 177.859 175.900 0.012 0.000 1.145 22 Y CA 1.669 59.785 58.100 0.025 0.000 1.148 22 Y CB -0.322 38.141 38.460 0.005 0.000 0.981 22 Y HN 0.174 nan 8.280 nan 0.000 0.507 23 A N -0.109 122.772 122.820 0.102 0.000 2.172 23 A HA 0.005 4.296 4.320 -0.048 0.000 0.216 23 A C 2.207 179.718 177.584 -0.122 0.000 1.154 23 A CA 1.294 53.332 52.037 0.002 0.000 0.701 23 A CB -1.170 17.846 19.000 0.026 0.000 0.789 23 A HN 0.551 nan 8.150 nan 0.000 0.465 24 A N -1.075 121.615 122.820 -0.217 0.000 2.067 24 A HA 0.098 4.389 4.320 -0.048 0.000 0.217 24 A C 0.625 177.926 177.584 -0.473 0.000 1.156 24 A CA 0.429 52.222 52.037 -0.405 0.000 0.683 24 A CB -0.344 18.254 19.000 -0.669 0.000 0.808 24 A HN 0.612 nan 8.150 nan 0.000 0.455 25 H N 0.103 119.043 119.070 -0.216 0.000 2.623 25 H HA 0.487 5.015 4.556 -0.046 0.000 0.299 25 H C 0.430 175.657 175.328 -0.169 0.000 1.052 25 H CA 0.465 56.420 56.048 -0.156 0.000 1.231 25 H CB 1.039 30.712 29.762 -0.148 0.000 1.389 25 H HN 0.384 nan 8.280 nan 0.000 0.469 26 T N -1.180 113.359 114.554 -0.025 0.000 2.618 26 T HA 0.552 4.873 4.350 -0.048 0.000 0.286 26 T C 1.276 175.958 174.700 -0.030 0.000 1.027 26 T CA -0.370 61.699 62.100 -0.052 0.000 1.063 26 T CB 0.765 69.597 68.868 -0.060 0.000 1.440 26 T HN 0.345 nan 8.240 nan 0.000 0.505 27 A N -0.307 122.492 122.820 -0.035 0.000 2.168 27 A HA 0.179 4.470 4.320 -0.048 0.000 0.215 27 A C 0.949 178.525 177.584 -0.013 0.000 1.152 27 A CA 1.038 53.060 52.037 -0.026 0.000 0.716 27 A CB -0.650 18.334 19.000 -0.027 0.000 0.794 27 A HN 0.727 nan 8.150 nan 0.000 0.465 28 D N -0.217 120.173 120.400 -0.017 0.000 2.720 28 D HA 0.139 4.750 4.640 -0.048 0.000 0.285 28 D C -0.454 175.835 176.300 -0.017 0.000 1.359 28 D CA 0.058 54.049 54.000 -0.015 0.000 0.818 28 D CB 0.136 40.924 40.800 -0.020 0.000 1.108 28 D HN 0.077 nan 8.370 nan 0.000 0.474 29 T N 1.222 115.773 114.554 -0.005 0.000 2.905 29 T HA 0.059 4.380 4.350 -0.048 0.000 0.299 29 T C 0.949 175.650 174.700 0.002 0.000 1.024 29 T CA 0.275 62.371 62.100 -0.008 0.000 1.151 29 T CB 0.989 69.894 68.868 0.061 0.000 0.987 29 T HN -0.029 nan 8.240 nan 0.000 0.535 30 R N 1.388 121.885 120.500 -0.006 0.000 2.528 30 R HA 0.419 4.730 4.340 -0.048 0.000 0.271 30 R C -0.046 176.300 176.300 0.078 0.000 1.056 30 R CA -1.058 55.048 56.100 0.010 0.000 1.117 30 R CB 0.496 30.786 30.300 -0.017 0.000 1.085 30 R HN 0.411 nan 8.270 nan 0.000 0.530 31 L N 4.139 125.371 121.223 0.015 0.000 2.499 31 L HA 0.019 4.330 4.340 -0.048 0.000 0.273 31 L C -0.146 176.754 176.870 0.050 0.000 1.195 31 L CA 1.065 55.888 54.840 -0.029 0.000 0.882 31 L CB -0.098 41.926 42.059 -0.058 0.000 1.133 31 L HN 0.658 nan 8.230 nan 0.000 0.483 32 H N 3.190 122.228 119.070 -0.053 0.000 2.960 32 H HA 0.388 4.923 4.556 -0.035 0.000 0.323 32 H C -1.566 173.779 175.328 0.029 0.000 1.326 32 H CA -1.309 54.733 56.048 -0.011 0.000 1.124 32 H CB 0.899 30.649 29.762 -0.020 0.000 1.853 32 H HN 0.531 nan 8.280 nan 0.000 0.536 33 L N 1.151 122.485 121.223 0.184 0.000 2.350 33 L HA 0.671 4.982 4.340 -0.048 0.000 0.275 33 L C -0.223 176.769 176.870 0.202 0.000 1.099 33 L CA 0.304 55.224 54.840 0.134 0.000 0.808 33 L CB 0.576 42.733 42.059 0.164 0.000 1.149 33 L HN 0.954 nan 8.230 nan 0.000 0.442 34 A N 3.650 126.517 122.820 0.079 0.000 2.567 34 A HA 0.836 5.127 4.320 -0.048 0.000 0.289 34 A C -1.445 176.204 177.584 0.108 0.000 1.177 34 A CA -0.449 51.577 52.037 -0.020 0.000 0.694 34 A CB 1.121 19.973 19.000 -0.247 0.000 1.292 34 A HN 0.715 nan 8.150 nan 0.000 0.425 35 F N -1.134 118.799 119.950 -0.029 0.000 2.629 35 F HA 0.890 5.384 4.527 -0.054 0.000 0.316 35 F C -0.278 175.550 175.800 0.046 0.000 1.081 35 F CA -0.719 57.347 58.000 0.110 0.000 0.954 35 F CB 1.633 40.772 39.000 0.232 0.000 1.337 35 F HN 0.664 nan 8.300 nan 0.000 0.474 36 S N 1.032 116.898 115.700 0.276 0.000 2.542 36 S HA 0.767 5.208 4.470 -0.048 0.000 0.293 36 S C -1.369 173.510 174.600 0.466 0.000 1.089 36 S CA -0.336 57.964 58.200 0.166 0.000 0.961 36 S CB 1.679 64.939 63.200 0.098 0.000 1.062 36 S HN 1.012 nan 8.310 nan 0.000 0.483 37 S N 2.136 118.047 115.700 0.350 0.000 2.569 37 S HA 0.768 5.209 4.470 -0.048 0.000 0.280 37 S C -2.252 172.466 174.600 0.196 0.000 1.111 37 S CA -0.566 57.882 58.200 0.413 0.000 0.887 37 S CB 0.644 64.078 63.200 0.388 0.000 1.095 37 S HN 0.676 nan 8.310 nan 0.000 0.476 38 W N 3.701 125.009 121.300 0.013 0.000 2.471 38 W HA 0.616 5.247 4.660 -0.049 0.000 0.318 38 W C -0.896 175.508 176.519 -0.192 0.000 1.034 38 W CA -0.578 56.686 57.345 -0.135 0.000 1.224 38 W CB 0.856 30.248 29.460 -0.113 0.000 1.335 38 W HN 0.375 nan 8.180 nan 0.000 0.452 39 L N 3.858 124.994 121.223 -0.144 0.000 2.317 39 L HA 0.643 4.955 4.340 -0.048 0.000 0.281 39 L C -0.782 175.991 176.870 -0.162 0.000 1.024 39 L CA -0.883 53.936 54.840 -0.036 0.000 0.810 39 L CB 0.963 43.030 42.059 0.014 0.000 1.240 39 L HN 0.178 nan 8.230 nan 0.000 0.427 40 F N 0.996 121.109 119.950 0.272 0.000 2.546 40 F HA 0.396 4.894 4.527 -0.048 0.000 0.320 40 F C 0.368 176.384 175.800 0.360 0.000 1.076 40 F CA -0.942 57.279 58.000 0.369 0.000 0.928 40 F CB 1.599 40.810 39.000 0.352 0.000 1.189 40 F HN 0.515 nan 8.300 nan 0.000 0.465 41 N N 1.089 120.048 118.700 0.432 0.000 2.476 41 N HA 0.414 5.125 4.740 -0.048 0.000 0.287 41 N C 0.762 176.342 175.510 0.118 0.000 1.262 41 N CA -0.174 52.939 53.050 0.106 0.000 0.980 41 N CB 0.043 38.288 38.487 -0.404 0.000 1.163 41 N HN 0.610 nan 8.380 nan 0.000 0.592 42 A N -0.716 122.120 122.820 0.025 0.000 2.024 42 A HA -0.145 4.147 4.320 -0.048 0.000 0.220 42 A C 1.629 179.225 177.584 0.019 0.000 1.164 42 A CA 1.306 53.359 52.037 0.027 0.000 0.643 42 A CB -0.551 18.445 19.000 -0.007 0.000 0.806 42 A HN 0.514 nan 8.150 nan 0.000 0.451 43 K N -1.481 118.918 120.400 -0.001 0.000 2.418 43 K HA 0.144 4.435 4.320 -0.048 0.000 0.195 43 K C 1.266 177.908 176.600 0.070 0.000 1.035 43 K CA 0.617 56.910 56.287 0.010 0.000 1.003 43 K CB -0.471 32.013 32.500 -0.028 0.000 0.793 43 K HN 0.824 nan 8.250 nan 0.000 0.494 44 G N 0.943 109.831 108.800 0.148 0.000 2.157 44 G HA2 -0.278 3.653 3.960 -0.048 0.000 0.239 44 G HA3 -0.278 3.653 3.960 -0.048 0.000 0.239 44 G C -0.205 174.922 174.900 0.378 0.000 0.982 44 G CA -0.029 45.211 45.100 0.234 0.000 0.650 44 G HN 0.387 nan 8.290 nan 0.000 0.527 45 Q N -0.468 119.526 119.800 0.323 0.000 2.327 45 Q HA 0.580 4.891 4.340 -0.048 0.000 0.254 45 Q C 0.159 176.467 176.000 0.512 0.000 0.952 45 Q CA -0.548 55.485 55.803 0.384 0.000 0.884 45 Q CB 1.697 30.630 28.738 0.324 0.000 1.224 45 Q HN 0.385 nan 8.270 nan 0.000 0.422 46 L N 3.088 124.496 121.223 0.310 0.000 2.305 46 L HA 0.287 4.598 4.340 -0.048 0.000 0.281 46 L C -1.194 175.645 176.870 -0.052 0.000 1.085 46 L CA -0.412 54.369 54.840 -0.099 0.000 0.813 46 L CB 0.782 42.749 42.059 -0.153 0.000 1.157 46 L HN 0.518 nan 8.230 nan 0.000 0.436 47 L N 6.623 127.636 121.223 -0.350 0.000 2.278 47 L HA 0.498 4.809 4.340 -0.048 0.000 0.287 47 L C -0.827 175.789 176.870 -0.423 0.000 1.072 47 L CA 0.170 54.591 54.840 -0.697 0.000 0.819 47 L CB 0.958 42.360 42.059 -1.095 0.000 1.176 47 L HN 0.447 nan 8.230 nan 0.000 0.435 48 V N 4.057 123.819 119.914 -0.253 0.000 2.547 48 V HA 0.693 4.784 4.120 -0.048 0.000 0.299 48 V C 0.319 176.464 176.094 0.085 0.000 1.040 48 V CA -0.282 61.960 62.300 -0.097 0.000 0.913 48 V CB 1.827 33.648 31.823 -0.004 0.000 0.992 48 V HN 0.908 nan 8.190 nan 0.000 0.449 49 T N 1.809 116.397 114.554 0.057 0.000 2.924 49 T HA 0.684 5.006 4.350 -0.048 0.000 0.291 49 T C -0.579 174.008 174.700 -0.189 0.000 1.045 49 T CA -0.932 61.164 62.100 -0.007 0.000 1.015 49 T CB 2.053 70.854 68.868 -0.112 0.000 1.103 49 T HN 0.613 nan 8.240 nan 0.000 0.496 50 R N 0.827 120.983 120.500 -0.573 0.000 2.343 50 R HA 0.430 4.741 4.340 -0.048 0.000 0.320 50 R C -0.199 175.848 176.300 -0.423 0.000 0.956 50 R CA -0.740 54.822 56.100 -0.896 0.000 0.836 50 R CB 0.805 30.097 30.300 -1.680 0.000 1.151 50 R HN 0.640 nan 8.270 nan 0.000 0.450 51 R N 2.274 122.616 120.500 -0.264 0.000 2.570 51 R HA 0.096 4.407 4.340 -0.048 0.000 0.277 51 R C 0.170 176.405 176.300 -0.107 0.000 1.039 51 R CA 0.204 56.240 56.100 -0.107 0.000 1.065 51 R CB 0.669 30.979 30.300 0.015 0.000 0.964 51 R HN 0.649 nan 8.270 nan 0.000 0.428 52 A N 3.233 126.016 122.820 -0.060 0.000 2.507 52 A HA -0.019 4.272 4.320 -0.048 0.000 0.235 52 A C 1.312 178.882 177.584 -0.024 0.000 1.070 52 A CA -0.140 51.870 52.037 -0.046 0.000 0.768 52 A CB 0.125 19.115 19.000 -0.017 0.000 1.011 52 A HN 0.861 nan 8.150 nan 0.000 0.502 53 L N 1.624 122.831 121.223 -0.026 0.000 2.456 53 L HA -0.132 4.180 4.340 -0.048 0.000 0.224 53 L C 2.342 179.218 176.870 0.011 0.000 1.148 53 L CA 1.400 56.234 54.840 -0.011 0.000 0.825 53 L CB -0.406 41.644 42.059 -0.015 0.000 0.937 53 L HN 0.908 nan 8.230 nan 0.000 0.450 54 S N -2.218 113.493 115.700 0.019 0.000 2.558 54 S HA 0.055 4.496 4.470 -0.048 0.000 0.217 54 S C 0.861 175.502 174.600 0.069 0.000 0.975 54 S CA -0.218 58.007 58.200 0.041 0.000 0.912 54 S CB -0.114 63.107 63.200 0.035 0.000 0.776 54 S HN 0.103 nan 8.310 nan 0.000 0.526 55 K N 2.363 122.800 120.400 0.062 0.000 2.448 55 K HA 0.152 4.443 4.320 -0.048 0.000 0.278 55 K C 0.914 177.557 176.600 0.072 0.000 1.009 55 K CA 0.014 56.349 56.287 0.079 0.000 0.995 55 K CB 0.675 33.226 32.500 0.085 0.000 0.917 55 K HN 0.251 nan 8.250 nan 0.000 0.481 56 K N 0.926 121.362 120.400 0.060 0.000 2.148 56 K HA -0.059 4.232 4.320 -0.048 0.000 0.204 56 K C 0.169 176.746 176.600 -0.038 0.000 1.050 56 K CA 0.934 57.213 56.287 -0.013 0.000 0.942 56 K CB 0.284 32.676 32.500 -0.181 0.000 0.724 56 K HN 0.626 nan 8.250 nan 0.000 0.446 57 A N 0.016 122.851 122.820 0.025 0.000 2.355 57 A HA 0.336 4.628 4.320 -0.048 0.000 0.317 57 A C -0.930 176.868 177.584 0.356 0.000 1.094 57 A CA -0.596 51.506 52.037 0.108 0.000 0.764 57 A CB 0.327 19.468 19.000 0.235 0.000 1.230 57 A HN 0.442 nan 8.150 nan 0.000 0.448 58 W N 0.972 122.345 121.300 0.122 0.000 6.486 58 W HA -0.124 4.504 4.660 -0.053 0.000 0.411 58 W C -2.184 174.371 176.519 0.061 0.000 1.595 58 W CA 0.487 57.907 57.345 0.125 0.000 1.075 58 W CB -1.961 27.644 29.460 0.242 0.000 2.798 58 W HN 0.533 nan 8.180 nan 0.000 1.534 59 P HA 0.181 nan 4.420 nan 0.000 0.269 59 P C 1.003 178.325 177.300 0.037 0.000 1.209 59 P CA 1.749 64.890 63.100 0.069 0.000 0.776 59 P CB 0.699 32.414 31.700 0.025 0.000 0.876 60 G N 0.919 109.704 108.800 -0.025 0.000 2.168 60 G HA2 -0.195 3.736 3.960 -0.048 0.000 0.257 60 G HA3 -0.195 3.736 3.960 -0.048 0.000 0.257 60 G C -0.054 174.767 174.900 -0.132 0.000 0.997 60 G CA 0.004 45.047 45.100 -0.095 0.000 0.708 60 G HN 0.531 nan 8.290 nan 0.000 0.520 61 V N -0.211 119.655 119.914 -0.080 0.000 2.472 61 V HA 0.612 4.703 4.120 -0.048 0.000 0.290 61 V C 0.485 176.467 176.094 -0.186 0.000 1.037 61 V CA -0.965 61.302 62.300 -0.055 0.000 0.908 61 V CB 1.227 33.120 31.823 0.118 0.000 0.985 61 V HN 0.302 nan 8.190 nan 0.000 0.454 62 W N 2.944 124.185 121.300 -0.099 0.000 2.266 62 W HA 0.525 5.157 4.660 -0.046 0.000 0.317 62 W C 0.731 177.188 176.519 -0.103 0.000 1.310 62 W CA 0.633 57.925 57.345 -0.089 0.000 1.207 62 W CB 1.037 30.423 29.460 -0.124 0.000 1.199 62 W HN 0.651 nan 8.180 nan 0.000 0.544 63 T N 1.794 116.406 114.554 0.097 0.000 2.671 63 T HA 0.273 4.594 4.350 -0.048 0.000 0.300 63 T C -0.201 174.339 174.700 -0.267 0.000 1.238 63 T CA -0.879 61.117 62.100 -0.173 0.000 1.020 63 T CB 0.354 69.086 68.868 -0.227 0.000 1.503 63 T HN 0.486 nan 8.240 nan 0.000 0.497 64 N N 0.373 118.770 118.700 -0.505 0.000 2.290 64 N HA 0.257 4.968 4.740 -0.048 0.000 0.269 64 N C 1.249 176.464 175.510 -0.490 0.000 1.295 64 N CA 0.106 52.659 53.050 -0.828 0.000 0.932 64 N CB 0.103 37.565 38.487 -1.709 0.000 1.128 64 N HN 0.365 nan 8.380 nan 0.000 0.532 65 S N -1.461 113.933 115.700 -0.510 0.000 2.355 65 S HA -0.034 4.408 4.470 -0.048 0.000 0.222 65 S C 0.634 175.129 174.600 -0.176 0.000 1.031 65 S CA 0.745 58.763 58.200 -0.304 0.000 0.993 65 S CB -0.199 62.837 63.200 -0.274 0.000 0.859 65 S HN 0.504 nan 8.310 nan 0.000 0.453 66 V N 0.137 119.985 119.914 -0.110 0.000 2.924 66 V HA 0.524 4.615 4.120 -0.048 0.000 0.300 66 V C -1.811 174.249 176.094 -0.056 0.000 1.227 66 V CA -0.888 61.397 62.300 -0.025 0.000 0.954 66 V CB 1.398 33.270 31.823 0.081 0.000 1.055 66 V HN 0.383 nan 8.190 nan 0.000 0.429 67 C N 4.586 123.748 119.300 -0.230 0.000 2.707 67 C HA 1.087 5.518 4.460 -0.048 0.000 0.313 67 C C 0.630 175.094 174.990 -0.876 0.000 1.209 67 C CA 0.350 58.998 59.018 -0.617 0.000 1.635 67 C CB 1.099 28.530 27.740 -0.515 0.000 2.206 67 C HN 1.481 nan 8.230 nan 0.000 0.485 68 G N 0.446 108.313 108.800 -1.555 0.000 2.489 68 G HA2 0.549 4.480 3.960 -0.048 0.000 0.305 68 G HA3 0.549 4.480 3.960 -0.048 0.000 0.305 68 G C -2.202 172.235 174.900 -0.771 0.000 1.311 68 G CA -0.486 44.056 45.100 -0.930 0.000 0.813 68 G HN 0.724 nan 8.290 nan 0.000 0.480 69 H N 0.727 119.818 119.070 0.034 0.000 2.887 69 H HA 0.478 5.013 4.556 -0.036 0.000 0.300 69 H C -2.464 172.975 175.328 0.184 0.000 1.038 69 H CA -1.205 54.923 56.048 0.134 0.000 1.352 69 H CB 1.892 31.709 29.762 0.092 0.000 1.473 69 H HN 0.226 nan 8.280 nan 0.000 0.503 70 P HA -0.033 nan 4.420 nan 0.000 0.269 70 P C -0.207 177.171 177.300 0.130 0.000 1.209 70 P CA -0.187 63.028 63.100 0.193 0.000 0.776 70 P CB 0.861 32.666 31.700 0.175 0.000 0.876 71 Q N 1.165 120.994 119.800 0.049 0.000 2.199 71 Q HA 0.302 4.613 4.340 -0.048 0.000 0.232 71 Q C -0.177 175.956 176.000 0.223 0.000 0.969 71 Q CA -1.090 54.732 55.803 0.031 0.000 0.925 71 Q CB 0.276 28.929 28.738 -0.142 0.000 1.198 71 Q HN 0.287 nan 8.270 nan 0.000 0.494 72 L N 1.273 122.763 121.223 0.445 0.000 2.628 72 L HA 0.022 4.333 4.340 -0.048 0.000 0.274 72 L C 1.412 178.352 176.870 0.116 0.000 1.209 72 L CA 2.293 57.253 54.840 0.201 0.000 0.930 72 L CB -0.883 41.237 42.059 0.102 0.000 1.183 72 L HN 0.990 nan 8.230 nan 0.000 0.492 73 G N 2.626 111.471 108.800 0.075 0.000 2.199 73 G HA2 -0.270 3.661 3.960 -0.048 0.000 0.254 73 G HA3 -0.270 3.661 3.960 -0.048 0.000 0.254 73 G C 0.397 175.320 174.900 0.037 0.000 0.982 73 G CA 0.306 45.435 45.100 0.048 0.000 0.632 73 G HN 0.611 nan 8.290 nan 0.000 0.529 74 E N 1.354 121.580 120.200 0.042 0.000 2.216 74 E HA 0.558 4.879 4.350 -0.048 0.000 0.279 74 E C 0.926 177.527 176.600 0.000 0.000 0.997 74 E CA 0.066 56.473 56.400 0.012 0.000 0.817 74 E CB 0.783 30.486 29.700 0.006 0.000 1.096 74 E HN 0.466 nan 8.360 nan 0.000 0.393 75 S N 2.943 118.626 115.700 -0.029 0.000 2.585 75 S HA 0.053 4.495 4.470 -0.048 0.000 0.273 75 S C 0.768 175.303 174.600 -0.107 0.000 1.339 75 S CA -0.102 58.071 58.200 -0.045 0.000 1.028 75 S CB 0.929 64.095 63.200 -0.056 0.000 0.906 75 S HN 0.708 nan 8.310 nan 0.000 0.528 76 N N 1.402 120.043 118.700 -0.098 0.000 2.094 76 N HA -0.168 4.543 4.740 -0.048 0.000 0.191 76 N C 1.440 176.610 175.510 -0.567 0.000 1.023 76 N CA 1.744 54.663 53.050 -0.217 0.000 0.857 76 N CB -0.216 38.269 38.487 -0.003 0.000 1.013 76 N HN 0.711 nan 8.380 nan 0.000 0.426 77 E N 0.718 120.619 120.200 -0.499 0.000 2.072 77 E HA -0.130 4.192 4.350 -0.048 0.000 0.191 77 E C 1.236 177.610 176.600 -0.377 0.000 0.985 77 E CA 0.920 57.008 56.400 -0.520 0.000 0.801 77 E CB -0.056 29.459 29.700 -0.309 0.000 0.750 77 E HN 0.297 nan 8.360 nan 0.000 0.452 78 D N -0.081 120.165 120.400 -0.256 0.000 2.178 78 D HA -0.060 4.551 4.640 -0.048 0.000 0.202 78 D C 1.748 177.910 176.300 -0.231 0.000 0.974 78 D CA 1.226 55.113 54.000 -0.188 0.000 0.841 78 D CB -0.209 40.525 40.800 -0.111 0.000 0.953 78 D HN 0.202 nan 8.370 nan 0.000 0.478 79 A N 0.453 123.080 122.820 -0.323 0.000 1.898 79 A HA -0.110 4.181 4.320 -0.048 0.000 0.216 79 A C 2.483 179.694 177.584 -0.622 0.000 1.181 79 A CA 0.989 52.814 52.037 -0.354 0.000 0.620 79 A CB -0.645 18.179 19.000 -0.293 0.000 0.819 79 A HN 0.130 nan 8.150 nan 0.000 0.442 80 V N 0.353 119.671 119.914 -0.993 0.000 2.287 80 V HA -0.300 3.791 4.120 -0.048 0.000 0.248 80 V C 2.421 178.347 176.094 -0.280 0.000 1.053 80 V CA 2.170 63.977 62.300 -0.822 0.000 1.027 80 V CB -0.755 30.663 31.823 -0.675 0.000 0.646 80 V HN 0.579 nan 8.190 nan 0.000 0.447 81 I N -0.333 120.096 120.570 -0.235 0.000 2.208 81 I HA -0.283 3.858 4.170 -0.048 0.000 0.245 81 I C 2.752 178.843 176.117 -0.042 0.000 1.097 81 I CA 1.892 63.132 61.300 -0.100 0.000 1.363 81 I CB -0.415 37.529 38.000 -0.093 0.000 1.051 81 I HN 0.251 nan 8.210 nan 0.000 0.413 82 R N 0.797 121.266 120.500 -0.053 0.000 2.070 82 R HA -0.154 4.157 4.340 -0.048 0.000 0.233 82 R C 2.414 178.766 176.300 0.087 0.000 1.137 82 R CA 1.391 57.497 56.100 0.009 0.000 0.945 82 R CB -0.029 30.262 30.300 -0.014 0.000 0.845 82 R HN 0.132 nan 8.270 nan 0.000 0.430 83 R N 0.048 120.622 120.500 0.122 0.000 2.153 83 R HA -0.013 4.298 4.340 -0.048 0.000 0.218 83 R C 2.264 178.670 176.300 0.177 0.000 1.072 83 R CA 0.800 57.032 56.100 0.220 0.000 0.990 83 R CB -1.028 29.487 30.300 0.358 0.000 0.889 83 R HN 0.373 nan 8.270 nan 0.000 0.452 84 C N 0.294 119.663 119.300 0.115 0.000 2.413 84 C HA -0.060 4.372 4.460 -0.048 0.000 0.276 84 C C 2.693 177.719 174.990 0.060 0.000 1.248 84 C CA 0.646 59.707 59.018 0.072 0.000 1.742 84 C CB -0.690 27.080 27.740 0.049 0.000 2.017 84 C HN 0.467 nan 8.230 nan 0.000 0.481 85 R N -0.991 119.553 120.500 0.072 0.000 2.075 85 R HA -0.133 4.178 4.340 -0.048 0.000 0.232 85 R C 2.213 178.562 176.300 0.081 0.000 1.126 85 R CA 1.722 57.861 56.100 0.065 0.000 0.963 85 R CB -0.505 29.836 30.300 0.069 0.000 0.858 85 R HN 0.668 nan 8.270 nan 0.000 0.435 86 Y N 1.633 121.941 120.300 0.013 0.000 2.220 86 Y HA -0.125 4.403 4.550 -0.037 0.000 0.291 86 Y C 1.758 177.661 175.900 0.005 0.000 1.129 86 Y CA 1.545 59.653 58.100 0.013 0.000 1.161 86 Y CB 0.231 38.705 38.460 0.023 0.000 0.997 86 Y HN 0.031 nan 8.280 nan 0.000 0.522 87 E N -0.639 119.601 120.200 0.067 0.000 2.140 87 E HA 0.030 4.352 4.350 -0.048 0.000 0.191 87 E C 1.425 177.972 176.600 -0.089 0.000 0.973 87 E CA 0.992 57.378 56.400 -0.023 0.000 0.829 87 E CB 0.186 29.923 29.700 0.063 0.000 0.781 87 E HN 0.429 nan 8.360 nan 0.000 0.466 88 L N -0.729 120.455 121.223 -0.065 0.000 2.966 88 L HA 0.312 4.623 4.340 -0.048 0.000 0.262 88 L C 0.988 177.817 176.870 -0.068 0.000 1.165 88 L CA -0.015 54.768 54.840 -0.096 0.000 0.978 88 L CB 0.845 42.843 42.059 -0.102 0.000 1.337 88 L HN 0.176 nan 8.230 nan 0.000 0.563 89 G N 1.739 110.511 108.800 -0.047 0.000 2.321 89 G HA2 -0.272 3.660 3.960 -0.048 0.000 0.287 89 G HA3 -0.272 3.660 3.960 -0.048 0.000 0.287 89 G C -0.103 174.797 174.900 0.001 0.000 1.018 89 G CA 0.765 45.850 45.100 -0.025 0.000 0.855 89 G HN 0.207 nan 8.290 nan 0.000 0.507 90 V N -0.419 119.502 119.914 0.013 0.000 2.555 90 V HA 0.647 4.738 4.120 -0.048 0.000 0.302 90 V C -0.209 175.910 176.094 0.042 0.000 1.038 90 V CA -1.136 61.185 62.300 0.035 0.000 0.887 90 V CB 1.833 33.686 31.823 0.050 0.000 0.991 90 V HN 0.280 nan 8.190 nan 0.000 0.434 91 E N 5.563 125.791 120.200 0.047 0.000 2.313 91 E HA 0.516 4.837 4.350 -0.048 0.000 0.272 91 E C -0.420 176.218 176.600 0.063 0.000 1.038 91 E CA -0.031 56.396 56.400 0.045 0.000 0.863 91 E CB 1.868 31.591 29.700 0.039 0.000 1.060 91 E HN 0.739 nan 8.360 nan 0.000 0.402 92 I N -2.563 118.043 120.570 0.059 0.000 3.174 92 I HA 0.502 4.643 4.170 -0.048 0.000 0.313 92 I C 0.214 176.376 176.117 0.075 0.000 1.155 92 I CA -1.105 60.245 61.300 0.083 0.000 0.977 92 I CB 2.021 40.072 38.000 0.084 0.000 1.248 92 I HN 0.321 nan 8.210 nan 0.000 0.453 93 T N -0.302 114.315 114.554 0.106 0.000 2.828 93 T HA 0.456 4.777 4.350 -0.048 0.000 0.290 93 T C -2.544 172.209 174.700 0.088 0.000 1.019 93 T CA -1.428 60.731 62.100 0.099 0.000 1.031 93 T CB 0.207 69.153 68.868 0.131 0.000 1.001 93 T HN 0.501 nan 8.240 nan 0.000 0.531 94 P HA 0.223 nan 4.420 nan 0.000 0.262 94 P C -2.352 174.997 177.300 0.082 0.000 1.199 94 P CA -0.816 62.312 63.100 0.048 0.000 0.763 94 P CB -0.692 31.034 31.700 0.042 0.000 0.790 95 P HA 0.017 nan 4.420 nan 0.000 0.265 95 P C -0.286 177.134 177.300 0.201 0.000 1.193 95 P CA 0.275 63.426 63.100 0.086 0.000 0.765 95 P CB 0.473 32.084 31.700 -0.148 0.000 0.823 96 E N 1.890 122.285 120.200 0.324 0.000 2.183 96 E HA 0.318 4.639 4.350 -0.048 0.000 0.271 96 E C -0.731 176.091 176.600 0.371 0.000 0.919 96 E CA -0.793 55.806 56.400 0.332 0.000 0.781 96 E CB 1.064 30.966 29.700 0.337 0.000 1.140 96 E HN 0.246 nan 8.360 nan 0.000 0.402 97 S N 3.440 119.304 115.700 0.273 0.000 2.531 97 S HA 0.142 4.583 4.470 -0.048 0.000 0.279 97 S C 0.748 175.347 174.600 -0.001 0.000 1.305 97 S CA -0.231 57.999 58.200 0.050 0.000 1.058 97 S CB 0.136 63.359 63.200 0.038 0.000 0.899 97 S HN 0.570 nan 8.310 nan 0.000 0.493 98 I N 2.669 123.185 120.570 -0.090 0.000 4.456 98 I HA 0.530 4.671 4.170 -0.048 0.000 0.329 98 I C -0.495 175.602 176.117 -0.032 0.000 1.313 98 I CA -0.181 61.081 61.300 -0.062 0.000 1.205 98 I CB 0.634 38.570 38.000 -0.108 0.000 1.179 98 I HN 0.570 nan 8.210 nan 0.000 0.419 99 Y N 3.394 123.577 120.300 -0.195 0.000 2.532 99 Y HA 0.466 4.989 4.550 -0.045 0.000 0.318 99 Y C -2.604 173.234 175.900 -0.104 0.000 1.138 99 Y CA -3.013 55.008 58.100 -0.131 0.000 1.306 99 Y CB 0.715 39.086 38.460 -0.149 0.000 1.106 99 Y HN -0.050 nan 8.280 nan 0.000 0.588 100 P HA -0.050 nan 4.420 nan 0.000 0.223 100 P C 0.439 177.775 177.300 0.061 0.000 1.151 100 P CA 1.399 64.510 63.100 0.019 0.000 0.787 100 P CB 0.459 32.180 31.700 0.034 0.000 0.788 101 D N -1.799 118.694 120.400 0.155 0.000 2.402 101 D HA 0.007 4.618 4.640 -0.048 0.000 0.216 101 D C 0.264 176.574 176.300 0.016 0.000 1.128 101 D CA -0.890 53.172 54.000 0.103 0.000 0.833 101 D CB -0.991 39.901 40.800 0.152 0.000 0.971 101 D HN 0.031 nan 8.370 nan 0.000 0.503 102 F N 3.264 122.959 119.950 -0.425 0.000 2.572 102 F HA 0.211 4.710 4.527 -0.048 0.000 0.370 102 F C 0.570 176.230 175.800 -0.233 0.000 1.103 102 F CA -0.367 57.230 58.000 -0.672 0.000 1.286 102 F CB 0.550 38.865 39.000 -1.142 0.000 1.105 102 F HN -0.042 nan 8.300 nan 0.000 0.583 103 R N 6.980 126.987 120.500 -0.823 0.000 2.604 103 R HA 0.489 4.800 4.340 -0.048 0.000 0.270 103 R C -2.303 173.630 176.300 -0.613 0.000 1.052 103 R CA -0.647 55.075 56.100 -0.630 0.000 0.902 103 R CB 1.765 31.893 30.300 -0.288 0.000 1.233 103 R HN 0.841 nan 8.270 nan 0.000 0.455 104 Y N -0.124 119.786 120.300 -0.650 0.000 2.656 104 Y HA 0.622 5.144 4.550 -0.047 0.000 0.334 104 Y C -1.896 173.900 175.900 -0.175 0.000 1.179 104 Y CA -1.230 56.645 58.100 -0.376 0.000 1.050 104 Y CB 1.710 39.959 38.460 -0.351 0.000 1.308 104 Y HN 0.809 nan 8.280 nan 0.000 0.456 105 R N 2.506 122.869 120.500 -0.229 0.000 2.621 105 R HA 0.919 5.230 4.340 -0.048 0.000 0.284 105 R C -1.934 174.419 176.300 0.088 0.000 0.998 105 R CA -0.605 55.346 56.100 -0.250 0.000 0.895 105 R CB 2.032 32.255 30.300 -0.128 0.000 1.195 105 R HN 1.222 nan 8.270 nan 0.000 0.450 106 A N 1.913 124.856 122.820 0.205 0.000 2.609 106 A HA 0.665 4.956 4.320 -0.048 0.000 0.291 106 A C -1.363 176.541 177.584 0.534 0.000 1.096 106 A CA -0.674 51.638 52.037 0.458 0.000 0.684 106 A CB 2.284 21.680 19.000 0.661 0.000 1.282 106 A HN 0.584 nan 8.150 nan 0.000 0.412 107 T N 1.872 116.694 114.554 0.446 0.000 2.824 107 T HA 0.535 4.856 4.350 -0.048 0.000 0.282 107 T C -0.737 173.975 174.700 0.019 0.000 0.993 107 T CA -0.425 61.786 62.100 0.186 0.000 0.967 107 T CB 1.248 70.171 68.868 0.092 0.000 0.960 107 T HN 0.838 nan 8.240 nan 0.000 0.441 108 D N 2.683 122.745 120.400 -0.563 0.000 2.423 108 D HA 0.273 4.884 4.640 -0.048 0.000 0.255 108 D C -1.833 174.223 176.300 -0.406 0.000 1.174 108 D CA -2.203 51.215 54.000 -0.970 0.000 1.008 108 D CB 0.502 40.117 40.800 -1.975 0.000 1.101 108 D HN 0.103 nan 8.370 nan 0.000 0.516 109 P HA -0.074 nan 4.420 nan 0.000 0.221 109 P C 1.020 178.242 177.300 -0.130 0.000 1.145 109 P CA 1.541 64.559 63.100 -0.138 0.000 0.795 109 P CB 0.062 31.709 31.700 -0.089 0.000 0.775 110 S N -2.268 113.327 115.700 -0.175 0.000 2.556 110 S HA 0.346 4.787 4.470 -0.048 0.000 0.216 110 S C 1.521 176.052 174.600 -0.115 0.000 0.970 110 S CA 0.447 58.574 58.200 -0.122 0.000 0.912 110 S CB -0.719 62.412 63.200 -0.114 0.000 0.790 110 S HN 0.252 nan 8.310 nan 0.000 0.504 111 G N 0.932 109.647 108.800 -0.142 0.000 2.179 111 G HA2 -0.163 3.769 3.960 -0.048 0.000 0.220 111 G HA3 -0.163 3.769 3.960 -0.048 0.000 0.220 111 G C -0.071 174.758 174.900 -0.118 0.000 0.990 111 G CA -0.068 44.971 45.100 -0.103 0.000 0.646 111 G HN 0.459 nan 8.290 nan 0.000 0.517 112 I N 1.593 122.052 120.570 -0.185 0.000 2.529 112 I HA 0.373 4.514 4.170 -0.048 0.000 0.284 112 I C 0.950 176.985 176.117 -0.137 0.000 1.082 112 I CA -0.474 60.735 61.300 -0.151 0.000 1.406 112 I CB 1.146 39.045 38.000 -0.169 0.000 1.405 112 I HN -0.087 nan 8.210 nan 0.000 0.548 113 V N 6.529 126.454 119.914 0.017 0.000 2.547 113 V HA 0.373 4.465 4.120 -0.048 0.000 0.299 113 V C 0.218 176.479 176.094 0.279 0.000 1.040 113 V CA -0.759 61.621 62.300 0.133 0.000 0.913 113 V CB 2.118 33.991 31.823 0.083 0.000 0.992 113 V HN 0.619 nan 8.190 nan 0.000 0.449 114 E N 3.067 123.500 120.200 0.388 0.000 2.199 114 E HA 0.440 4.762 4.350 -0.048 0.000 0.269 114 E C -1.123 175.385 176.600 -0.154 0.000 0.899 114 E CA -0.543 55.998 56.400 0.235 0.000 0.772 114 E CB 2.120 31.969 29.700 0.248 0.000 1.155 114 E HN 0.577 nan 8.360 nan 0.000 0.408 115 N N 2.608 121.152 118.700 -0.259 0.000 2.621 115 N HA 0.168 4.880 4.740 -0.048 0.000 0.271 115 N C -1.614 173.577 175.510 -0.530 0.000 1.181 115 N CA -0.046 52.781 53.050 -0.373 0.000 0.805 115 N CB 0.740 39.138 38.487 -0.149 0.000 1.351 115 N HN 0.379 nan 8.380 nan 0.000 0.539 116 E N 0.668 120.484 120.200 -0.641 0.000 2.331 116 E HA 0.362 4.683 4.350 -0.048 0.000 0.275 116 E C -0.894 175.489 176.600 -0.361 0.000 0.895 116 E CA -0.946 55.129 56.400 -0.542 0.000 0.753 116 E CB 2.639 32.057 29.700 -0.470 0.000 1.216 116 E HN 0.059 nan 8.360 nan 0.000 0.434 117 V N 1.786 121.555 119.914 -0.242 0.000 2.432 117 V HA 0.135 4.226 4.120 -0.048 0.000 0.271 117 V C -0.360 175.681 176.094 -0.088 0.000 1.046 117 V CA -0.242 61.967 62.300 -0.153 0.000 0.945 117 V CB 0.824 32.598 31.823 -0.082 0.000 0.992 117 V HN 0.806 nan 8.190 nan 0.000 0.471 118 C N 9.020 128.280 119.300 -0.065 0.000 3.418 118 C HA 0.444 4.875 4.460 -0.048 0.000 0.238 118 C C -2.474 172.594 174.990 0.130 0.000 1.205 118 C CA -1.837 57.215 59.018 0.057 0.000 1.376 118 C CB 0.465 28.265 27.740 0.101 0.000 1.826 118 C HN 0.727 nan 8.230 nan 0.000 0.513 119 P HA 0.180 nan 4.420 nan 0.000 0.267 119 P C -0.486 176.736 177.300 -0.131 0.000 1.200 119 P CA 0.566 63.643 63.100 -0.038 0.000 0.772 119 P CB 0.899 32.593 31.700 -0.010 0.000 0.855 120 V N 3.394 123.103 119.914 -0.340 0.000 2.581 120 V HA 0.512 4.603 4.120 -0.048 0.000 0.303 120 V C 0.034 175.809 176.094 -0.531 0.000 1.041 120 V CA -0.283 61.899 62.300 -0.197 0.000 0.907 120 V CB 0.998 32.803 31.823 -0.029 0.000 0.994 120 V HN 0.395 nan 8.190 nan 0.000 0.442 121 F N 1.145 121.215 119.950 0.201 0.000 2.640 121 F HA 0.899 5.397 4.527 -0.049 0.000 0.324 121 F C 0.269 176.142 175.800 0.120 0.000 1.077 121 F CA -0.739 57.344 58.000 0.138 0.000 0.965 121 F CB 2.106 41.177 39.000 0.118 0.000 1.351 121 F HN 0.620 nan 8.300 nan 0.000 0.487 122 A N 0.663 123.613 122.820 0.216 0.000 2.498 122 A HA 1.001 5.292 4.320 -0.048 0.000 0.298 122 A C -1.485 176.089 177.584 -0.017 0.000 1.075 122 A CA -0.317 51.680 52.037 -0.066 0.000 0.714 122 A CB 1.611 20.224 19.000 -0.644 0.000 1.299 122 A HN 1.352 nan 8.150 nan 0.000 0.407 123 A N 1.017 123.850 122.820 0.021 0.000 2.599 123 A HA 0.825 5.116 4.320 -0.048 0.000 0.290 123 A C -1.025 176.811 177.584 0.420 0.000 1.101 123 A CA -0.753 51.457 52.037 0.289 0.000 0.674 123 A CB 1.125 20.248 19.000 0.205 0.000 1.277 123 A HN 0.754 nan 8.150 nan 0.000 0.419 124 R N 0.747 121.509 120.500 0.437 0.000 2.532 124 R HA 0.554 4.865 4.340 -0.048 0.000 0.295 124 R C -0.232 176.220 176.300 0.253 0.000 0.968 124 R CA -0.140 56.190 56.100 0.383 0.000 0.916 124 R CB 1.663 32.151 30.300 0.314 0.000 1.124 124 R HN 0.920 nan 8.270 nan 0.000 0.463 125 T N -1.401 113.302 114.554 0.249 0.000 2.919 125 T HA 0.084 4.405 4.350 -0.048 0.000 0.302 125 T C 1.135 175.911 174.700 0.126 0.000 1.031 125 T CA -0.399 61.814 62.100 0.188 0.000 1.127 125 T CB 1.123 70.136 68.868 0.242 0.000 0.952 125 T HN 0.734 nan 8.240 nan 0.000 0.540 126 T N -1.657 112.953 114.554 0.094 0.000 3.091 126 T HA 0.393 4.714 4.350 -0.048 0.000 0.277 126 T C 0.566 175.294 174.700 0.047 0.000 0.996 126 T CA -0.013 62.124 62.100 0.063 0.000 0.897 126 T CB -0.250 68.651 68.868 0.055 0.000 1.109 126 T HN 0.937 nan 8.240 nan 0.000 0.534 127 S N 0.326 116.060 115.700 0.056 0.000 2.685 127 S HA 0.863 5.305 4.470 -0.048 0.000 0.282 127 S C -0.266 174.368 174.600 0.057 0.000 1.159 127 S CA -0.746 57.481 58.200 0.044 0.000 0.833 127 S CB 1.217 64.441 63.200 0.040 0.000 1.151 127 S HN 0.593 nan 8.310 nan 0.000 0.485 128 A N 0.653 123.502 122.820 0.048 0.000 2.366 128 A HA 0.614 4.905 4.320 -0.048 0.000 0.249 128 A C 0.165 177.795 177.584 0.078 0.000 1.084 128 A CA -0.678 51.399 52.037 0.066 0.000 0.794 128 A CB -0.413 18.619 19.000 0.053 0.000 1.034 128 A HN 0.797 nan 8.150 nan 0.000 0.491 129 L N 0.510 121.795 121.223 0.104 0.000 2.417 129 L HA 0.359 4.670 4.340 -0.048 0.000 0.268 129 L C 0.619 177.495 176.870 0.010 0.000 1.158 129 L CA 0.030 54.887 54.840 0.028 0.000 0.819 129 L CB 0.437 42.448 42.059 -0.080 0.000 1.112 129 L HN 0.832 nan 8.230 nan 0.000 0.458 130 Q N 2.585 122.371 119.800 -0.024 0.000 2.397 130 Q HA 0.376 4.688 4.340 -0.048 0.000 0.260 130 Q C -1.338 174.630 176.000 -0.054 0.000 1.002 130 Q CA -0.789 55.002 55.803 -0.020 0.000 0.716 130 Q CB 1.340 30.071 28.738 -0.011 0.000 1.258 130 Q HN 0.442 nan 8.270 nan 0.000 0.477 131 I N 3.123 123.667 120.570 -0.043 0.000 2.529 131 I HA 0.105 4.246 4.170 -0.048 0.000 0.284 131 I C 0.376 176.450 176.117 -0.072 0.000 1.082 131 I CA -0.141 61.119 61.300 -0.067 0.000 1.406 131 I CB 0.741 38.736 38.000 -0.009 0.000 1.405 131 I HN 0.497 nan 8.210 nan 0.000 0.548 132 N N 5.259 123.892 118.700 -0.111 0.000 2.469 132 N HA 0.036 4.747 4.740 -0.048 0.000 0.239 132 N C 0.381 175.838 175.510 -0.088 0.000 1.053 132 N CA -0.386 52.579 53.050 -0.141 0.000 0.937 132 N CB 0.528 38.856 38.487 -0.265 0.000 1.163 132 N HN 0.518 nan 8.380 nan 0.000 0.509 133 D N 1.739 122.104 120.400 -0.058 0.000 2.363 133 D HA -0.075 4.536 4.640 -0.048 0.000 0.226 133 D C 0.085 176.368 176.300 -0.029 0.000 1.020 133 D CA 0.446 54.426 54.000 -0.033 0.000 0.892 133 D CB 0.169 40.959 40.800 -0.017 0.000 0.900 133 D HN 0.375 nan 8.370 nan 0.000 0.531 134 D N 0.285 120.665 120.400 -0.034 0.000 2.347 134 D HA -0.048 4.563 4.640 -0.048 0.000 0.215 134 D C 1.363 177.672 176.300 0.015 0.000 0.976 134 D CA 0.524 54.521 54.000 -0.004 0.000 0.884 134 D CB 0.453 41.260 40.800 0.011 0.000 0.915 134 D HN 0.325 nan 8.370 nan 0.000 0.526 135 E N -0.184 120.014 120.200 -0.003 0.000 2.306 135 E HA 0.116 4.438 4.350 -0.048 0.000 0.201 135 E C 0.359 176.948 176.600 -0.018 0.000 0.874 135 E CA 0.293 56.703 56.400 0.016 0.000 0.972 135 E CB 1.331 31.050 29.700 0.031 0.000 0.957 135 E HN -0.028 nan 8.360 nan 0.000 0.492 136 V N 3.341 123.230 119.914 -0.041 0.000 2.487 136 V HA 0.205 4.296 4.120 -0.048 0.000 0.298 136 V C 0.818 176.881 176.094 -0.052 0.000 1.028 136 V CA -0.235 62.029 62.300 -0.061 0.000 0.860 136 V CB 1.621 33.407 31.823 -0.062 0.000 0.991 136 V HN 0.210 nan 8.190 nan 0.000 0.427 137 M N 0.794 120.336 119.600 -0.097 0.000 2.414 137 M HA 0.534 4.985 4.480 -0.048 0.000 0.251 137 M C -0.092 176.155 176.300 -0.089 0.000 1.116 137 M CA 0.721 55.969 55.300 -0.086 0.000 1.056 137 M CB 0.725 33.258 32.600 -0.112 0.000 1.388 137 M HN 0.550 nan 8.290 nan 0.000 0.487 138 D N 0.082 120.409 120.400 -0.122 0.000 2.694 138 D HA 0.411 5.022 4.640 -0.048 0.000 0.260 138 D C -1.959 174.341 176.300 0.001 0.000 1.250 138 D CA -0.237 53.708 54.000 -0.092 0.000 0.763 138 D CB 1.658 42.365 40.800 -0.155 0.000 1.311 138 D HN 0.297 nan 8.370 nan 0.000 0.420 139 Y N -0.525 119.809 120.300 0.057 0.000 2.677 139 Y HA 0.715 5.237 4.550 -0.047 0.000 0.334 139 Y C -1.854 174.136 175.900 0.151 0.000 1.196 139 Y CA -0.879 57.276 58.100 0.091 0.000 1.059 139 Y CB 1.170 39.559 38.460 -0.118 0.000 1.315 139 Y HN 0.212 nan 8.280 nan 0.000 0.455 140 Q N 1.150 121.067 119.800 0.196 0.000 2.281 140 Q HA 0.386 4.697 4.340 -0.048 0.000 0.263 140 Q C -2.480 173.525 176.000 0.007 0.000 0.989 140 Q CA -0.823 55.010 55.803 0.049 0.000 0.852 140 Q CB 1.490 30.215 28.738 -0.021 0.000 1.337 140 Q HN 0.767 nan 8.270 nan 0.000 0.418 141 W N 4.184 125.571 121.300 0.145 0.000 2.335 141 W HA 0.580 5.212 4.660 -0.047 0.000 0.306 141 W C -0.254 176.294 176.519 0.049 0.000 1.216 141 W CA -0.192 57.214 57.345 0.101 0.000 1.237 141 W CB 0.808 30.338 29.460 0.118 0.000 1.243 141 W HN 0.649 nan 8.180 nan 0.000 0.493 142 C N 0.888 120.345 119.300 0.262 0.000 3.236 142 C HA 0.442 4.874 4.460 -0.048 0.000 0.312 142 C C -0.537 174.542 174.990 0.148 0.000 1.374 142 C CA -1.251 57.853 59.018 0.143 0.000 1.455 142 C CB 1.254 29.022 27.740 0.047 0.000 1.834 142 C HN 0.438 nan 8.230 nan 0.000 0.460 143 D N 0.849 121.309 120.400 0.100 0.000 2.390 143 D HA 0.268 4.879 4.640 -0.048 0.000 0.249 143 D C 0.866 177.211 176.300 0.076 0.000 1.144 143 D CA -0.289 53.769 54.000 0.097 0.000 0.880 143 D CB 0.937 41.770 40.800 0.056 0.000 1.182 143 D HN 0.561 nan 8.370 nan 0.000 0.451 144 L N 3.737 125.040 121.223 0.135 0.000 2.079 144 L HA -0.164 4.147 4.340 -0.048 0.000 0.210 144 L C 1.928 178.780 176.870 -0.030 0.000 1.081 144 L CA 1.941 56.852 54.840 0.117 0.000 0.752 144 L CB -0.558 41.651 42.059 0.249 0.000 0.896 144 L HN 0.495 nan 8.230 nan 0.000 0.433 145 A N -0.752 122.016 122.820 -0.087 0.000 1.908 145 A HA -0.231 4.060 4.320 -0.048 0.000 0.218 145 A C 2.002 179.318 177.584 -0.447 0.000 1.181 145 A CA 1.972 53.837 52.037 -0.286 0.000 0.627 145 A CB -0.799 18.066 19.000 -0.225 0.000 0.818 145 A HN 0.557 nan 8.150 nan 0.000 0.445 146 D N -0.337 119.951 120.400 -0.187 0.000 2.144 146 D HA -0.081 4.530 4.640 -0.048 0.000 0.200 146 D C 2.061 178.300 176.300 -0.102 0.000 0.978 146 D CA 1.351 55.297 54.000 -0.090 0.000 0.833 146 D CB -0.387 40.413 40.800 -0.001 0.000 0.961 146 D HN 0.238 nan 8.370 nan 0.000 0.470 147 V N 1.223 121.066 119.914 -0.118 0.000 2.427 147 V HA -0.191 3.900 4.120 -0.048 0.000 0.248 147 V C 2.609 178.561 176.094 -0.236 0.000 1.051 147 V CA 1.040 63.234 62.300 -0.176 0.000 1.048 147 V CB -0.394 31.349 31.823 -0.134 0.000 0.666 147 V HN 0.176 nan 8.190 nan 0.000 0.456 148 L N -0.902 120.205 121.223 -0.194 0.000 2.093 148 L HA -0.167 4.144 4.340 -0.048 0.000 0.208 148 L C 2.464 179.272 176.870 -0.103 0.000 1.085 148 L CA 1.698 56.432 54.840 -0.177 0.000 0.755 148 L CB -0.818 41.139 42.059 -0.171 0.000 0.904 148 L HN 0.430 nan 8.230 nan 0.000 0.435 149 H N -0.705 118.314 119.070 -0.084 0.000 2.352 149 H HA -0.141 4.387 4.556 -0.048 0.000 0.299 149 H C 2.310 177.591 175.328 -0.078 0.000 1.097 149 H CA 0.749 56.758 56.048 -0.065 0.000 1.311 149 H CB -0.138 29.599 29.762 -0.042 0.000 1.377 149 H HN 0.400 nan 8.280 nan 0.000 0.504 150 G N 0.671 109.484 108.800 0.022 0.000 2.418 150 G HA2 -0.210 3.721 3.960 -0.048 0.000 0.217 150 G HA3 -0.210 3.721 3.960 -0.048 0.000 0.217 150 G C 1.667 176.546 174.900 -0.036 0.000 1.158 150 G CA 0.823 45.934 45.100 0.018 0.000 0.771 150 G HN 0.288 nan 8.290 nan 0.000 0.545 151 I N 1.063 121.451 120.570 -0.303 0.000 2.286 151 I HA -0.142 3.999 4.170 -0.048 0.000 0.248 151 I C 2.080 178.133 176.117 -0.108 0.000 1.115 151 I CA 1.166 62.288 61.300 -0.296 0.000 1.392 151 I CB -0.096 37.672 38.000 -0.387 0.000 1.065 151 I HN 0.058 nan 8.210 nan 0.000 0.418 152 D N 0.708 121.070 120.400 -0.063 0.000 2.183 152 D HA -0.071 4.541 4.640 -0.048 0.000 0.203 152 D C 2.148 178.443 176.300 -0.008 0.000 0.969 152 D CA 1.338 55.327 54.000 -0.018 0.000 0.842 152 D CB -0.007 40.801 40.800 0.013 0.000 0.957 152 D HN 0.360 nan 8.370 nan 0.000 0.484 153 A N 0.112 122.923 122.820 -0.015 0.000 1.911 153 A HA 0.038 4.329 4.320 -0.048 0.000 0.212 153 A C 1.368 178.923 177.584 -0.048 0.000 1.189 153 A CA 1.280 53.312 52.037 -0.009 0.000 0.639 153 A CB -0.012 18.984 19.000 -0.006 0.000 0.839 153 A HN 0.244 nan 8.150 nan 0.000 0.449 154 T N -3.266 111.167 114.554 -0.202 0.000 3.504 154 T HA 0.400 4.721 4.350 -0.048 0.000 0.286 154 T C -2.075 172.198 174.700 -0.712 0.000 1.530 154 T CA -1.170 60.515 62.100 -0.693 0.000 1.652 154 T CB 1.278 69.508 68.868 -1.063 0.000 0.895 154 T HN 0.130 nan 8.240 nan 0.000 0.674 155 P HA -0.109 nan 4.420 nan 0.000 0.218 155 P C 1.803 179.065 177.300 -0.065 0.000 1.148 155 P CA 1.018 64.076 63.100 -0.070 0.000 0.822 155 P CB -0.255 31.459 31.700 0.022 0.000 0.784 156 W N 0.170 121.527 121.300 0.095 0.000 2.480 156 W HA 0.119 4.750 4.660 -0.049 0.000 0.257 156 W C 1.339 177.852 176.519 -0.010 0.000 1.235 156 W CA 0.553 57.930 57.345 0.053 0.000 1.218 156 W CB -1.766 27.717 29.460 0.040 0.000 1.131 156 W HN -0.055 nan 8.180 nan 0.000 0.606 157 A N -0.162 122.400 122.820 -0.430 0.000 2.238 157 A HA 0.272 4.563 4.320 -0.048 0.000 0.208 157 A C 0.022 177.187 177.584 -0.698 0.000 1.177 157 A CA 0.275 51.974 52.037 -0.564 0.000 0.804 157 A CB -0.587 17.757 19.000 -1.094 0.000 0.823 157 A HN 0.148 nan 8.150 nan 0.000 0.482 158 F N -0.899 118.983 119.950 -0.115 0.000 2.611 158 F HA 0.458 4.956 4.527 -0.049 0.000 0.324 158 F C 0.931 176.576 175.800 -0.257 0.000 1.061 158 F CA -0.726 57.180 58.000 -0.156 0.000 0.954 158 F CB 1.261 40.132 39.000 -0.216 0.000 1.301 158 F HN -0.002 nan 8.300 nan 0.000 0.482 159 S N 1.580 117.092 115.700 -0.313 0.000 2.568 159 S HA 0.154 4.595 4.470 -0.048 0.000 0.282 159 S C -1.924 172.232 174.600 -0.740 0.000 1.338 159 S CA -0.853 56.831 58.200 -0.859 0.000 1.045 159 S CB 0.866 62.911 63.200 -1.924 0.000 0.873 159 S HN 0.443 nan 8.310 nan 0.000 0.516 160 P HA -0.049 nan 4.420 nan 0.000 0.218 160 P C 1.283 178.442 177.300 -0.235 0.000 1.149 160 P CA 1.242 64.210 63.100 -0.219 0.000 0.817 160 P CB -0.271 31.444 31.700 0.025 0.000 0.785 161 W N -0.714 120.347 121.300 -0.399 0.000 2.436 161 W HA 0.142 4.778 4.660 -0.040 0.000 0.284 161 W C 2.265 178.602 176.519 -0.304 0.000 1.225 161 W CA 0.359 57.424 57.345 -0.467 0.000 1.271 161 W CB -1.573 27.432 29.460 -0.759 0.000 1.114 161 W HN -0.208 nan 8.180 nan 0.000 0.559 162 M N 1.053 120.252 119.600 -0.667 0.000 2.117 162 M HA -0.186 4.266 4.480 -0.048 0.000 0.262 162 M C 1.749 177.981 176.300 -0.114 0.000 1.065 162 M CA 2.085 57.195 55.300 -0.316 0.000 1.114 162 M CB -0.394 31.910 32.600 -0.492 0.000 1.361 162 M HN 0.019 nan 8.290 nan 0.000 0.408 163 V N 1.148 120.960 119.914 -0.171 0.000 2.261 163 V HA -0.332 3.760 4.120 -0.048 0.000 0.246 163 V C 2.405 178.473 176.094 -0.043 0.000 1.047 163 V CA 2.279 64.527 62.300 -0.087 0.000 1.015 163 V CB -0.678 31.114 31.823 -0.052 0.000 0.642 163 V HN 0.569 nan 8.190 nan 0.000 0.446 164 M N -0.776 118.809 119.600 -0.026 0.000 2.108 164 M HA -0.265 4.187 4.480 -0.048 0.000 0.261 164 M C 2.332 178.600 176.300 -0.053 0.000 1.066 164 M CA 1.928 57.252 55.300 0.040 0.000 1.107 164 M CB -0.553 32.178 32.600 0.217 0.000 1.356 164 M HN 0.371 nan 8.290 nan 0.000 0.406 165 Q N 0.171 119.832 119.800 -0.233 0.000 2.050 165 Q HA -0.121 4.190 4.340 -0.048 0.000 0.202 165 Q C 2.229 178.157 176.000 -0.121 0.000 0.980 165 Q CA 1.684 57.367 55.803 -0.200 0.000 0.840 165 Q CB -0.335 28.316 28.738 -0.147 0.000 0.898 165 Q HN 0.609 nan 8.270 nan 0.000 0.424 166 A N 0.828 123.599 122.820 -0.081 0.000 2.119 166 A HA -0.093 4.199 4.320 -0.048 0.000 0.217 166 A C 1.996 179.498 177.584 -0.138 0.000 1.153 166 A CA 1.489 53.431 52.037 -0.158 0.000 0.692 166 A CB -0.395 18.576 19.000 -0.048 0.000 0.799 166 A HN 0.472 nan 8.150 nan 0.000 0.458 167 T N -2.704 111.798 114.554 -0.087 0.000 3.105 167 T HA 0.106 4.428 4.350 -0.048 0.000 0.253 167 T C 0.376 175.032 174.700 -0.073 0.000 1.047 167 T CA -0.264 61.797 62.100 -0.066 0.000 0.944 167 T CB -0.538 68.317 68.868 -0.022 0.000 1.016 167 T HN 0.354 nan 8.240 nan 0.000 0.544 168 N N 2.046 120.673 118.700 -0.122 0.000 2.430 168 N HA 0.076 4.787 4.740 -0.048 0.000 0.265 168 N C 1.404 176.768 175.510 -0.243 0.000 1.100 168 N CA -0.350 52.570 53.050 -0.217 0.000 0.961 168 N CB 0.947 39.142 38.487 -0.487 0.000 1.075 168 N HN 0.184 nan 8.380 nan 0.000 0.478 169 R N 3.963 124.353 120.500 -0.184 0.000 2.096 169 R HA -0.198 4.113 4.340 -0.048 0.000 0.240 169 R C 0.577 176.767 176.300 -0.183 0.000 1.139 169 R CA 1.932 57.941 56.100 -0.151 0.000 0.952 169 R CB -0.041 30.195 30.300 -0.108 0.000 0.854 169 R HN 0.635 nan 8.270 nan 0.000 0.436 170 E N 0.404 120.468 120.200 -0.227 0.000 2.072 170 E HA -0.051 4.271 4.350 -0.048 0.000 0.191 170 E C 1.986 178.439 176.600 -0.245 0.000 0.985 170 E CA 1.451 57.722 56.400 -0.215 0.000 0.801 170 E CB -0.350 29.216 29.700 -0.222 0.000 0.750 170 E HN 0.489 nan 8.360 nan 0.000 0.452 171 A N 1.116 123.724 122.820 -0.354 0.000 1.940 171 A HA -0.229 4.062 4.320 -0.048 0.000 0.219 171 A C 2.158 179.556 177.584 -0.309 0.000 1.176 171 A CA 1.813 53.647 52.037 -0.338 0.000 0.631 171 A CB -0.476 18.288 19.000 -0.393 0.000 0.814 171 A HN 0.137 nan 8.150 nan 0.000 0.446 172 R N 0.073 120.407 120.500 -0.277 0.000 2.075 172 R HA -0.134 4.177 4.340 -0.048 0.000 0.232 172 R C 2.295 178.488 176.300 -0.179 0.000 1.126 172 R CA 1.721 57.677 56.100 -0.241 0.000 0.963 172 R CB -0.265 29.921 30.300 -0.190 0.000 0.858 172 R HN 0.579 nan 8.270 nan 0.000 0.435 173 K N 0.642 120.951 120.400 -0.152 0.000 2.026 173 K HA -0.181 4.110 4.320 -0.048 0.000 0.208 173 K C 1.971 178.510 176.600 -0.102 0.000 1.048 173 K CA 1.533 57.753 56.287 -0.113 0.000 0.929 173 K CB -0.082 32.359 32.500 -0.098 0.000 0.713 173 K HN 0.185 nan 8.250 nan 0.000 0.439 174 R N 0.495 120.927 120.500 -0.113 0.000 2.115 174 R HA -0.028 4.283 4.340 -0.048 0.000 0.230 174 R C 2.507 178.782 176.300 -0.042 0.000 1.111 174 R CA 1.192 57.253 56.100 -0.064 0.000 0.976 174 R CB -0.316 29.948 30.300 -0.060 0.000 0.870 174 R HN 0.230 nan 8.270 nan 0.000 0.445 175 L N 0.170 121.310 121.223 -0.138 0.000 2.046 175 L HA -0.152 4.159 4.340 -0.048 0.000 0.208 175 L C 2.207 179.024 176.870 -0.089 0.000 1.077 175 L CA 1.138 55.899 54.840 -0.131 0.000 0.747 175 L CB -0.345 41.558 42.059 -0.261 0.000 0.896 175 L HN 0.119 nan 8.230 nan 0.000 0.432 176 S N -0.130 115.518 115.700 -0.086 0.000 2.465 176 S HA -0.167 4.274 4.470 -0.048 0.000 0.241 176 S C 1.963 176.514 174.600 -0.082 0.000 1.000 176 S CA 1.053 59.210 58.200 -0.072 0.000 0.964 176 S CB -0.231 62.925 63.200 -0.073 0.000 0.763 176 S HN 0.507 nan 8.310 nan 0.000 0.512 177 A N -0.207 122.570 122.820 -0.072 0.000 2.123 177 A HA 0.214 4.506 4.320 -0.048 0.000 0.214 177 A C 1.367 178.830 177.584 -0.201 0.000 1.152 177 A CA 0.439 52.408 52.037 -0.113 0.000 0.728 177 A CB -0.464 18.473 19.000 -0.106 0.000 0.814 177 A HN 0.468 nan 8.150 nan 0.000 0.464 178 F N 0.921 120.600 119.950 -0.452 0.000 2.811 178 F HA 0.067 4.566 4.527 -0.047 0.000 0.301 178 F C 1.668 177.167 175.800 -0.501 0.000 1.151 178 F CA 0.977 58.600 58.000 -0.628 0.000 1.412 178 F CB -0.057 38.116 39.000 -1.379 0.000 1.113 178 F HN 0.258 nan 8.300 nan 0.000 0.579 179 T N 0.000 114.443 114.554 -0.185 0.000 3.816 179 T HA 0.000 4.321 4.350 -0.048 0.000 0.228 179 T CA 0.000 62.073 62.100 -0.046 0.000 1.349 179 T CB 0.000 68.884 68.868 0.026 0.000 0.612 179 T HN 0.000 nan 8.240 nan 0.000 0.658