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 3dge_1_D DATA FIRST_RESID 1 DATA SEQUENCE MSKKVLLVDD SAVLRKIVSF NLKKEGYEVI EAENGQIALE KLSEFTPDLI DATA SEQUENCE VLDIMMPVMD GFTVLKKLQE KEEWKRIPVI VLTAKGGEED ESLALSLGAR DATA SEQUENCE KVMRKPFSPS QFIEEVKHLL NE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.402 176.300 0.171 0.000 1.140 1 M CA 0.000 55.375 55.300 0.125 0.000 0.988 1 M CB 0.000 32.684 32.600 0.141 0.000 1.302 2 S N -0.698 115.066 115.700 0.108 0.000 2.767 2 S HA 0.402 4.872 4.470 -0.000 0.000 0.253 2 S C -0.013 174.645 174.600 0.097 0.000 1.082 2 S CA -0.565 57.689 58.200 0.090 0.000 1.148 2 S CB -0.843 62.383 63.200 0.043 0.000 0.808 2 S HN 0.517 nan 8.310 nan 0.000 0.466 3 K N 1.939 122.424 120.400 0.142 0.000 2.144 3 K HA 0.336 4.656 4.320 -0.000 0.000 0.270 3 K C 0.066 176.696 176.600 0.050 0.000 1.005 3 K CA -0.420 55.895 56.287 0.048 0.000 0.932 3 K CB 0.821 33.278 32.500 -0.072 0.000 1.021 3 K HN 0.298 nan 8.250 nan 0.000 0.462 4 K N 0.968 121.386 120.400 0.031 0.000 2.154 4 K HA 0.420 4.740 4.320 -0.000 0.000 0.264 4 K C -0.698 175.926 176.600 0.041 0.000 1.008 4 K CA -0.779 55.538 56.287 0.051 0.000 0.937 4 K CB 1.192 33.744 32.500 0.086 0.000 1.002 4 K HN 0.105 nan 8.250 nan 0.000 0.469 5 V N 2.789 122.745 119.914 0.070 0.000 2.623 5 V HA 0.194 4.314 4.120 -0.000 0.000 0.304 5 V C -1.221 174.937 176.094 0.107 0.000 1.054 5 V CA -0.984 61.350 62.300 0.057 0.000 0.882 5 V CB 1.774 33.614 31.823 0.029 0.000 1.002 5 V HN 0.557 nan 8.190 nan 0.000 0.424 6 L N 5.879 127.158 121.223 0.093 0.000 2.275 6 L HA 0.610 4.950 4.340 -0.000 0.000 0.288 6 L C -0.807 176.085 176.870 0.036 0.000 1.046 6 L CA 0.129 55.022 54.840 0.088 0.000 0.805 6 L CB 1.102 43.177 42.059 0.027 0.000 1.193 6 L HN 0.657 nan 8.230 nan 0.000 0.426 7 L N 6.690 127.938 121.223 0.041 0.000 2.294 7 L HA 0.546 4.886 4.340 -0.000 0.000 0.283 7 L C -1.293 175.574 176.870 -0.004 0.000 1.015 7 L CA -0.666 54.190 54.840 0.026 0.000 0.831 7 L CB 1.605 43.692 42.059 0.047 0.000 1.217 7 L HN 0.456 nan 8.230 nan 0.000 0.420 8 V N 4.400 124.295 119.914 -0.031 0.000 2.334 8 V HA 0.524 4.644 4.120 -0.000 0.000 0.281 8 V C -0.476 175.583 176.094 -0.057 0.000 1.016 8 V CA -0.507 61.764 62.300 -0.048 0.000 0.832 8 V CB 1.337 33.117 31.823 -0.071 0.000 0.999 8 V HN 0.674 nan 8.190 nan 0.000 0.439 9 D N 3.256 123.629 120.400 -0.046 0.000 2.871 9 D HA 0.082 4.722 4.640 -0.000 0.000 0.209 9 D C -0.000 176.278 176.300 -0.036 0.000 1.292 9 D CA -0.270 53.700 54.000 -0.051 0.000 0.869 9 D CB 2.501 43.269 40.800 -0.054 0.000 1.663 9 D HN 0.686 nan 8.370 nan 0.000 0.557 10 D N 1.200 121.578 120.400 -0.038 0.000 2.392 10 D HA -0.098 4.541 4.640 -0.000 0.000 0.228 10 D C 0.180 176.469 176.300 -0.019 0.000 1.003 10 D CA 0.103 54.087 54.000 -0.027 0.000 0.917 10 D CB 0.312 41.094 40.800 -0.029 0.000 0.890 10 D HN 0.006 nan 8.370 nan 0.000 0.532 11 S N -0.416 115.272 115.700 -0.019 0.000 2.404 11 S HA 0.511 4.981 4.470 -0.000 0.000 0.309 11 S C 1.108 175.707 174.600 -0.003 0.000 1.076 11 S CA -0.176 58.018 58.200 -0.010 0.000 1.095 11 S CB 1.039 64.235 63.200 -0.007 0.000 0.972 11 S HN 0.288 nan 8.310 nan 0.000 0.484 12 A N 5.357 128.177 122.820 -0.000 0.000 1.859 12 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 12 A C 2.150 179.740 177.584 0.010 0.000 1.198 12 A CA 2.079 54.119 52.037 0.006 0.000 0.629 12 A CB -1.190 17.813 19.000 0.005 0.000 0.830 12 A HN 0.740 nan 8.150 nan 0.000 0.446 13 V N -0.721 119.196 119.914 0.005 0.000 2.324 13 V HA -0.273 3.847 4.120 -0.000 0.000 0.250 13 V C 2.540 178.642 176.094 0.014 0.000 1.060 13 V CA 2.255 64.558 62.300 0.004 0.000 1.042 13 V CB -0.630 31.190 31.823 -0.005 0.000 0.650 13 V HN 0.534 nan 8.190 nan 0.000 0.450 14 L N -1.102 120.132 121.223 0.018 0.000 2.270 14 L HA 0.010 4.350 4.340 -0.000 0.000 0.210 14 L C 2.579 179.469 176.870 0.033 0.000 1.104 14 L CA 1.367 56.230 54.840 0.038 0.000 0.804 14 L CB -0.373 41.708 42.059 0.037 0.000 0.937 14 L HN 0.163 nan 8.230 nan 0.000 0.450 15 R N -0.496 120.016 120.500 0.021 0.000 2.073 15 R HA -0.195 4.145 4.340 -0.000 0.000 0.234 15 R C 2.248 178.583 176.300 0.058 0.000 1.134 15 R CA 1.428 57.544 56.100 0.027 0.000 0.952 15 R CB -0.346 29.967 30.300 0.021 0.000 0.850 15 R HN 0.227 nan 8.270 nan 0.000 0.433 16 K N 0.660 121.093 120.400 0.056 0.000 2.113 16 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 16 K C 1.934 178.604 176.600 0.118 0.000 1.047 16 K CA 1.384 57.718 56.287 0.078 0.000 0.928 16 K CB -0.072 32.457 32.500 0.049 0.000 0.716 16 K HN 0.063 nan 8.250 nan 0.000 0.446 17 I N 0.017 120.642 120.570 0.092 0.000 2.703 17 I HA -0.150 4.020 4.170 -0.000 0.000 0.259 17 I C 1.654 177.884 176.117 0.188 0.000 1.151 17 I CA 0.506 61.873 61.300 0.110 0.000 1.470 17 I CB 0.357 38.374 38.000 0.027 0.000 1.112 17 I HN -0.109 nan 8.210 nan 0.000 0.437 18 V N -0.573 119.427 119.914 0.143 0.000 2.307 18 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 18 V C 2.572 178.800 176.094 0.223 0.000 1.045 18 V CA 1.947 64.329 62.300 0.136 0.000 1.024 18 V CB -0.936 30.869 31.823 -0.029 0.000 0.651 18 V HN 0.476 nan 8.190 nan 0.000 0.449 19 S N -0.491 115.316 115.700 0.177 0.000 2.351 19 S HA -0.258 4.212 4.470 -0.000 0.000 0.220 19 S C 1.916 176.625 174.600 0.181 0.000 1.035 19 S CA 2.208 60.505 58.200 0.161 0.000 1.031 19 S CB -0.512 62.761 63.200 0.122 0.000 0.928 19 S HN 0.540 nan 8.310 nan 0.000 0.433 20 F N 2.953 122.946 119.950 0.071 0.000 2.063 20 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 20 F C 2.330 178.175 175.800 0.074 0.000 1.105 20 F CA 2.324 60.359 58.000 0.058 0.000 1.215 20 F CB -0.609 38.419 39.000 0.046 0.000 0.972 20 F HN 0.299 nan 8.300 nan 0.000 0.483 21 N N 0.348 119.304 118.700 0.428 0.000 2.120 21 N HA -0.180 4.560 4.740 -0.000 0.000 0.188 21 N C 1.817 177.430 175.510 0.172 0.000 1.024 21 N CA 1.363 54.608 53.050 0.326 0.000 0.852 21 N CB -0.355 38.372 38.487 0.401 0.000 1.003 21 N HN 0.231 nan 8.380 nan 0.000 0.424 22 L N 2.181 123.533 121.223 0.216 0.000 1.976 22 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 22 L C 2.134 179.007 176.870 0.006 0.000 1.071 22 L CA 1.671 56.635 54.840 0.207 0.000 0.746 22 L CB -0.932 41.296 42.059 0.281 0.000 0.890 22 L HN 0.076 nan 8.230 nan 0.000 0.432 23 K N -0.438 119.934 120.400 -0.047 0.000 2.211 23 K HA -0.239 4.081 4.320 -0.000 0.000 0.204 23 K C 1.882 178.327 176.600 -0.259 0.000 1.047 23 K CA 1.116 57.312 56.287 -0.151 0.000 0.935 23 K CB -0.181 32.225 32.500 -0.156 0.000 0.728 23 K HN 0.189 nan 8.250 nan 0.000 0.452 24 K N 1.239 121.457 120.400 -0.304 0.000 2.519 24 K HA -0.142 4.178 4.320 -0.000 0.000 0.196 24 K C 1.094 177.548 176.600 -0.244 0.000 1.041 24 K CA 1.117 57.229 56.287 -0.292 0.000 0.954 24 K CB 0.278 32.643 32.500 -0.226 0.000 0.774 24 K HN 0.043 nan 8.250 nan 0.000 0.480 25 E N -1.724 118.269 120.200 -0.344 0.000 2.539 25 E HA 0.116 4.466 4.350 -0.000 0.000 0.215 25 E C 0.940 177.190 176.600 -0.583 0.000 0.965 25 E CA 0.640 56.736 56.400 -0.506 0.000 1.019 25 E CB 1.501 30.723 29.700 -0.795 0.000 1.059 25 E HN 0.453 nan 8.360 nan 0.000 0.496 26 G N 1.028 109.576 108.800 -0.420 0.000 2.659 26 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.202 26 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.202 26 G C -0.105 174.718 174.900 -0.128 0.000 1.186 26 G CA -0.237 44.712 45.100 -0.251 0.000 0.783 26 G HN 0.125 nan 8.290 nan 0.000 0.521 27 Y N 2.466 122.749 120.300 -0.029 0.000 3.059 27 Y HA 0.399 4.949 4.550 -0.000 0.000 0.343 27 Y C 0.972 176.859 175.900 -0.022 0.000 1.273 27 Y CA 0.234 58.322 58.100 -0.019 0.000 1.572 27 Y CB 0.086 38.541 38.460 -0.008 0.000 1.228 27 Y HN 0.427 nan 8.280 nan 0.000 0.610 28 E N 1.815 122.098 120.200 0.138 0.000 2.250 28 E HA 0.630 4.980 4.350 -0.000 0.000 0.269 28 E C -1.224 175.414 176.600 0.063 0.000 1.018 28 E CA -0.808 55.626 56.400 0.056 0.000 0.873 28 E CB 1.541 31.240 29.700 -0.002 0.000 1.134 28 E HN 0.475 nan 8.360 nan 0.000 0.403 29 V N 1.586 121.525 119.914 0.041 0.000 2.760 29 V HA 0.655 4.775 4.120 -0.000 0.000 0.309 29 V C -1.279 174.837 176.094 0.037 0.000 1.077 29 V CA -0.776 61.560 62.300 0.060 0.000 0.910 29 V CB 1.562 33.436 31.823 0.086 0.000 1.008 29 V HN 0.539 nan 8.190 nan 0.000 0.424 30 I N 4.457 125.068 120.570 0.068 0.000 2.382 30 I HA 0.520 4.690 4.170 -0.000 0.000 0.286 30 I C 0.394 176.557 176.117 0.077 0.000 1.002 30 I CA -0.092 61.250 61.300 0.070 0.000 1.135 30 I CB 1.535 39.610 38.000 0.125 0.000 1.288 30 I HN 0.717 nan 8.210 nan 0.000 0.448 31 E N 4.211 124.441 120.200 0.050 0.000 2.371 31 E HA 0.740 5.090 4.350 -0.000 0.000 0.257 31 E C -0.413 176.205 176.600 0.029 0.000 1.134 31 E CA -0.777 55.646 56.400 0.037 0.000 0.919 31 E CB 1.207 30.925 29.700 0.029 0.000 1.025 31 E HN 0.671 nan 8.360 nan 0.000 0.438 32 A N 1.616 124.443 122.820 0.012 0.000 2.513 32 A HA 0.133 4.453 4.320 -0.000 0.000 0.285 32 A C 0.073 177.650 177.584 -0.012 0.000 1.047 32 A CA -0.553 51.483 52.037 -0.002 0.000 0.864 32 A CB 1.021 20.012 19.000 -0.016 0.000 1.373 32 A HN 0.767 nan 8.150 nan 0.000 0.403 33 E N 1.266 121.460 120.200 -0.009 0.000 2.347 33 E HA -0.078 4.272 4.350 -0.000 0.000 0.196 33 E C 0.575 177.163 176.600 -0.020 0.000 1.008 33 E CA 1.459 57.852 56.400 -0.012 0.000 0.852 33 E CB 0.061 29.758 29.700 -0.006 0.000 0.783 33 E HN 0.844 nan 8.360 nan 0.000 0.505 34 N N -3.925 114.761 118.700 -0.024 0.000 3.308 34 N HA 0.144 4.884 4.740 -0.000 0.000 0.276 34 N C 0.721 176.208 175.510 -0.039 0.000 1.533 34 N CA -0.246 52.785 53.050 -0.032 0.000 0.878 34 N CB 0.054 38.527 38.487 -0.023 0.000 1.566 34 N HN -0.136 nan 8.380 nan 0.000 0.546 35 G N -0.443 108.333 108.800 -0.040 0.000 2.459 35 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 35 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 35 G C 0.953 175.832 174.900 -0.035 0.000 1.183 35 G CA 0.992 46.067 45.100 -0.043 0.000 0.776 35 G HN 0.616 nan 8.290 nan 0.000 0.552 36 Q N -0.386 119.403 119.800 -0.018 0.000 2.029 36 Q HA -0.165 4.175 4.340 -0.000 0.000 0.209 36 Q C 2.727 178.719 176.000 -0.014 0.000 0.999 36 Q CA 1.629 57.426 55.803 -0.009 0.000 0.857 36 Q CB -0.267 28.471 28.738 0.000 0.000 0.926 36 Q HN 0.444 nan 8.270 nan 0.000 0.415 37 I N 0.550 121.112 120.570 -0.015 0.000 2.194 37 I HA -0.271 3.899 4.170 -0.000 0.000 0.246 37 I C 2.431 178.530 176.117 -0.029 0.000 1.093 37 I CA 1.475 62.768 61.300 -0.012 0.000 1.355 37 I CB -1.930 36.066 38.000 -0.007 0.000 1.046 37 I HN 0.151 nan 8.210 nan 0.000 0.413 38 A N 0.939 123.728 122.820 -0.051 0.000 1.997 38 A HA -0.188 4.132 4.320 -0.000 0.000 0.221 38 A C 2.407 179.906 177.584 -0.142 0.000 1.172 38 A CA 1.830 53.811 52.037 -0.093 0.000 0.645 38 A CB -0.760 18.176 19.000 -0.108 0.000 0.813 38 A HN 0.494 nan 8.150 nan 0.000 0.454 39 L N -1.310 119.849 121.223 -0.107 0.000 2.316 39 L HA 0.007 4.347 4.340 -0.000 0.000 0.207 39 L C 1.941 178.787 176.870 -0.040 0.000 1.070 39 L CA 0.883 55.653 54.840 -0.117 0.000 0.820 39 L CB -0.423 41.607 42.059 -0.048 0.000 0.992 39 L HN 0.447 nan 8.230 nan 0.000 0.466 40 E N 0.440 120.636 120.200 -0.006 0.000 2.485 40 E HA -0.066 4.284 4.350 -0.000 0.000 0.194 40 E C 0.909 177.524 176.600 0.025 0.000 1.098 40 E CA 0.318 56.731 56.400 0.022 0.000 0.878 40 E CB -0.061 29.654 29.700 0.026 0.000 0.939 40 E HN 0.315 nan 8.360 nan 0.000 0.503 41 K N 0.267 120.667 120.400 0.001 0.000 2.414 41 K HA 0.243 4.563 4.320 -0.000 0.000 0.204 41 K C 0.898 177.483 176.600 -0.025 0.000 1.026 41 K CA -0.004 56.308 56.287 0.042 0.000 1.108 41 K CB 0.682 33.217 32.500 0.058 0.000 0.855 41 K HN 0.207 nan 8.250 nan 0.000 0.517 42 L N 0.093 121.249 121.223 -0.112 0.000 2.685 42 L HA -0.010 4.330 4.340 -0.000 0.000 0.235 42 L C 1.941 178.785 176.870 -0.043 0.000 1.070 42 L CA 0.367 55.041 54.840 -0.277 0.000 0.888 42 L CB 0.388 42.162 42.059 -0.476 0.000 1.203 42 L HN 0.069 nan 8.230 nan 0.000 0.499 43 S N -0.729 115.023 115.700 0.086 0.000 2.442 43 S HA -0.120 4.350 4.470 -0.000 0.000 0.236 43 S C 1.489 176.160 174.600 0.118 0.000 1.007 43 S CA 0.669 58.959 58.200 0.149 0.000 0.965 43 S CB -0.168 63.106 63.200 0.124 0.000 0.773 43 S HN 0.365 nan 8.310 nan 0.000 0.504 44 E N 1.086 121.357 120.200 0.118 0.000 2.028 44 E HA 0.103 4.453 4.350 -0.000 0.000 0.191 44 E C 0.675 177.437 176.600 0.269 0.000 0.988 44 E CA 0.992 57.506 56.400 0.190 0.000 0.799 44 E CB -0.146 29.712 29.700 0.263 0.000 0.755 44 E HN 0.821 nan 8.360 nan 0.000 0.447 45 F N -1.042 118.941 119.950 0.056 0.000 2.789 45 F HA 0.481 5.008 4.527 0.000 0.000 0.319 45 F C -0.995 174.845 175.800 0.066 0.000 1.168 45 F CA -1.196 56.837 58.000 0.054 0.000 0.934 45 F CB 1.335 40.351 39.000 0.028 0.000 1.375 45 F HN -0.247 nan 8.300 nan 0.000 0.480 46 T N 0.697 115.249 114.554 -0.004 0.000 2.772 46 T HA 0.737 5.087 4.350 -0.000 0.000 0.288 46 T C -3.038 171.690 174.700 0.047 0.000 0.994 46 T CA -2.041 59.978 62.100 -0.135 0.000 0.951 46 T CB 1.200 70.103 68.868 0.058 0.000 0.933 46 T HN 0.512 nan 8.240 nan 0.000 0.447 47 P HA 0.405 nan 4.420 nan 0.000 0.276 47 P C -0.165 177.164 177.300 0.049 0.000 1.244 47 P CA -0.494 62.697 63.100 0.151 0.000 0.801 47 P CB 0.727 32.435 31.700 0.013 0.000 1.006 48 D N 0.044 120.474 120.400 0.051 0.000 2.348 48 D HA 0.187 4.827 4.640 -0.000 0.000 0.211 48 D C 0.046 176.312 176.300 -0.056 0.000 0.998 48 D CA 0.817 54.812 54.000 -0.008 0.000 0.873 48 D CB -0.036 40.748 40.800 -0.025 0.000 0.925 48 D HN 0.073 nan 8.370 nan 0.000 0.524 49 L N 0.165 121.351 121.223 -0.062 0.000 2.592 49 L HA 0.391 4.731 4.340 -0.000 0.000 0.258 49 L C -1.950 174.881 176.870 -0.064 0.000 0.926 49 L CA -0.520 54.268 54.840 -0.086 0.000 0.885 49 L CB 1.927 43.900 42.059 -0.144 0.000 1.380 49 L HN -0.210 nan 8.230 nan 0.000 0.415 50 I N 4.401 124.930 120.570 -0.069 0.000 2.441 50 I HA 0.568 4.738 4.170 -0.000 0.000 0.295 50 I C -0.801 175.298 176.117 -0.030 0.000 0.994 50 I CA -1.004 60.259 61.300 -0.063 0.000 1.144 50 I CB 2.021 39.955 38.000 -0.110 0.000 1.314 50 I HN 0.230 nan 8.210 nan 0.000 0.445 51 V N 7.020 126.932 119.914 -0.002 0.000 2.357 51 V HA 0.446 4.566 4.120 -0.000 0.000 0.284 51 V C -0.547 175.530 176.094 -0.029 0.000 1.018 51 V CA -0.539 61.778 62.300 0.029 0.000 0.841 51 V CB 1.707 33.608 31.823 0.130 0.000 0.991 51 V HN 0.412 nan 8.190 nan 0.000 0.437 52 L N 5.967 127.159 121.223 -0.052 0.000 2.408 52 L HA 0.754 5.094 4.340 -0.000 0.000 0.268 52 L C -0.564 176.241 176.870 -0.108 0.000 0.986 52 L CA -0.082 54.709 54.840 -0.082 0.000 0.820 52 L CB 2.127 44.136 42.059 -0.083 0.000 1.303 52 L HN 0.773 nan 8.230 nan 0.000 0.411 53 D N 3.279 123.605 120.400 -0.124 0.000 2.449 53 D HA 0.232 4.872 4.640 -0.000 0.000 0.250 53 D C 0.393 176.576 176.300 -0.195 0.000 1.050 53 D CA -0.507 53.405 54.000 -0.145 0.000 1.024 53 D CB 1.488 42.212 40.800 -0.126 0.000 1.218 53 D HN 0.338 nan 8.370 nan 0.000 0.566 54 I N -0.392 120.033 120.570 -0.242 0.000 2.364 54 I HA 0.085 4.255 4.170 -0.000 0.000 0.241 54 I C 1.331 177.263 176.117 -0.309 0.000 1.082 54 I CA 0.451 61.505 61.300 -0.410 0.000 1.401 54 I CB -0.892 36.758 38.000 -0.582 0.000 1.126 54 I HN 0.398 nan 8.210 nan 0.000 0.429 55 M N 1.787 121.272 119.600 -0.191 0.000 2.188 55 M HA 0.332 4.812 4.480 -0.000 0.000 0.354 55 M C -0.555 175.693 176.300 -0.088 0.000 1.342 55 M CA 0.897 56.127 55.300 -0.117 0.000 1.117 55 M CB 0.378 32.936 32.600 -0.070 0.000 1.670 55 M HN 0.118 nan 8.290 nan 0.000 0.466 56 M N 2.322 121.882 119.600 -0.068 0.000 2.694 56 M HA 0.432 4.912 4.480 -0.000 0.000 0.276 56 M C -2.603 173.680 176.300 -0.028 0.000 1.167 56 M CA -1.563 53.710 55.300 -0.046 0.000 0.849 56 M CB 0.612 33.180 32.600 -0.053 0.000 1.705 56 M HN 0.182 nan 8.290 nan 0.000 0.504 57 P HA -0.056 nan 4.420 nan 0.000 0.211 57 P C 1.578 178.875 177.300 -0.005 0.000 1.179 57 P CA 0.890 63.984 63.100 -0.010 0.000 0.910 57 P CB 0.214 31.909 31.700 -0.008 0.000 0.785 58 V N -1.822 118.088 119.914 -0.006 0.000 2.591 58 V HA 0.026 4.146 4.120 -0.000 0.000 0.249 58 V C 1.273 177.368 176.094 0.001 0.000 1.053 58 V CA 1.174 63.473 62.300 -0.001 0.000 1.068 58 V CB -0.356 31.466 31.823 -0.002 0.000 0.689 58 V HN 0.165 nan 8.190 nan 0.000 0.462 59 M N 0.520 120.117 119.600 -0.004 0.000 2.333 59 M HA 0.329 4.809 4.480 -0.000 0.000 0.286 59 M C -1.861 174.431 176.300 -0.013 0.000 1.113 59 M CA -0.779 54.521 55.300 0.000 0.000 0.959 59 M CB 1.890 34.491 32.600 0.002 0.000 1.776 59 M HN 0.268 nan 8.290 nan 0.000 0.492 60 D N 2.683 123.080 120.400 -0.004 0.000 2.383 60 D HA 0.496 5.136 4.640 -0.000 0.000 0.248 60 D C 1.018 177.282 176.300 -0.060 0.000 1.170 60 D CA -0.003 53.973 54.000 -0.040 0.000 0.977 60 D CB 1.123 41.913 40.800 -0.017 0.000 1.120 60 D HN 0.694 nan 8.370 nan 0.000 0.481 61 G N -0.878 107.824 108.800 -0.163 0.000 2.712 61 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.212 61 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.212 61 G C 1.018 175.848 174.900 -0.116 0.000 1.142 61 G CA -0.277 44.724 45.100 -0.164 0.000 0.789 61 G HN 0.508 nan 8.290 nan 0.000 0.535 62 F N 1.728 121.671 119.950 -0.012 0.000 2.146 62 F HA -0.122 4.405 4.527 0.000 0.000 0.298 62 F C 3.231 179.029 175.800 -0.004 0.000 1.096 62 F CA 1.374 59.370 58.000 -0.007 0.000 1.275 62 F CB -0.238 38.760 39.000 -0.004 0.000 1.008 62 F HN 0.220 nan 8.300 nan 0.000 0.480 63 T N -1.721 112.945 114.554 0.187 0.000 2.614 63 T HA -0.176 4.174 4.350 -0.000 0.000 0.263 63 T C 1.946 176.690 174.700 0.074 0.000 1.055 63 T CA 1.520 63.685 62.100 0.109 0.000 1.162 63 T CB -1.174 67.740 68.868 0.075 0.000 0.863 63 T HN 0.039 nan 8.240 nan 0.000 0.414 64 V N 2.173 122.107 119.914 0.033 0.000 2.280 64 V HA -0.243 3.877 4.120 -0.000 0.000 0.258 64 V C 2.850 178.949 176.094 0.009 0.000 1.081 64 V CA 2.293 64.590 62.300 -0.006 0.000 1.070 64 V CB -1.021 30.769 31.823 -0.054 0.000 0.666 64 V HN 0.474 nan 8.190 nan 0.000 0.450 65 L N -0.758 120.486 121.223 0.035 0.000 2.017 65 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 65 L C 2.681 179.592 176.870 0.069 0.000 1.073 65 L CA 2.019 56.889 54.840 0.050 0.000 0.745 65 L CB -0.508 41.606 42.059 0.092 0.000 0.894 65 L HN 0.316 nan 8.230 nan 0.000 0.432 66 K N 0.246 120.697 120.400 0.084 0.000 2.044 66 K HA -0.244 4.076 4.320 -0.000 0.000 0.210 66 K C 2.061 178.714 176.600 0.089 0.000 1.049 66 K CA 1.682 58.014 56.287 0.076 0.000 0.927 66 K CB 0.036 32.579 32.500 0.071 0.000 0.713 66 K HN 0.302 nan 8.250 nan 0.000 0.443 67 K N 0.411 120.877 120.400 0.110 0.000 2.155 67 K HA -0.054 4.266 4.320 -0.000 0.000 0.203 67 K C 2.123 178.898 176.600 0.292 0.000 1.052 67 K CA 0.873 57.266 56.287 0.178 0.000 0.948 67 K CB -0.030 32.584 32.500 0.191 0.000 0.728 67 K HN 0.178 nan 8.250 nan 0.000 0.448 68 L N 0.658 122.012 121.223 0.219 0.000 2.093 68 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 68 L C 2.386 179.389 176.870 0.222 0.000 1.085 68 L CA 1.192 56.193 54.840 0.270 0.000 0.755 68 L CB -0.394 41.706 42.059 0.068 0.000 0.904 68 L HN 0.251 nan 8.230 nan 0.000 0.435 69 Q N 0.873 120.751 119.800 0.130 0.000 2.322 69 Q HA -0.091 4.249 4.340 -0.000 0.000 0.203 69 Q C 0.813 176.851 176.000 0.064 0.000 0.923 69 Q CA 0.199 56.053 55.803 0.084 0.000 0.949 69 Q CB 0.375 29.147 28.738 0.056 0.000 1.039 69 Q HN 0.627 nan 8.270 nan 0.000 0.496 70 E N -1.364 118.881 120.200 0.075 0.000 2.660 70 E HA 0.184 4.534 4.350 -0.000 0.000 0.216 70 E C -0.455 176.134 176.600 -0.019 0.000 0.986 70 E CA -0.362 56.055 56.400 0.028 0.000 1.037 70 E CB 0.552 30.269 29.700 0.029 0.000 1.041 70 E HN -0.088 nan 8.360 nan 0.000 0.480 71 K N 0.466 120.852 120.400 -0.022 0.000 2.281 71 K HA 0.236 4.556 4.320 -0.000 0.000 0.242 71 K C 0.259 176.793 176.600 -0.110 0.000 0.971 71 K CA -0.618 55.564 56.287 -0.175 0.000 0.834 71 K CB 1.897 34.106 32.500 -0.486 0.000 1.181 71 K HN -0.073 nan 8.250 nan 0.000 0.435 72 E N 1.595 121.699 120.200 -0.161 0.000 2.086 72 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 72 E C 0.942 177.504 176.600 -0.065 0.000 0.975 72 E CA 1.592 57.937 56.400 -0.091 0.000 0.813 72 E CB 0.241 29.885 29.700 -0.094 0.000 0.768 72 E HN 0.563 nan 8.360 nan 0.000 0.457 73 E N -0.376 119.744 120.200 -0.133 0.000 2.072 73 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 73 E C 1.693 178.381 176.600 0.146 0.000 0.985 73 E CA 1.282 57.656 56.400 -0.043 0.000 0.801 73 E CB -0.571 29.053 29.700 -0.125 0.000 0.750 73 E HN 0.364 nan 8.360 nan 0.000 0.452 74 W N 1.448 122.723 121.300 -0.042 0.000 2.453 74 W HA 0.186 4.846 4.660 -0.000 0.000 0.289 74 W C 2.015 178.511 176.519 -0.038 0.000 1.215 74 W CA 0.052 57.368 57.345 -0.049 0.000 1.297 74 W CB -0.897 28.531 29.460 -0.052 0.000 1.113 74 W HN 0.100 nan 8.180 nan 0.000 0.551 75 K N 0.620 121.130 120.400 0.185 0.000 2.163 75 K HA -0.273 4.047 4.320 -0.000 0.000 0.210 75 K C 1.806 178.447 176.600 0.068 0.000 1.048 75 K CA 2.245 58.591 56.287 0.098 0.000 0.928 75 K CB -0.005 32.524 32.500 0.049 0.000 0.716 75 K HN -0.083 nan 8.250 nan 0.000 0.459 76 R N 0.351 120.890 120.500 0.065 0.000 2.300 76 R HA 0.186 4.526 4.340 -0.000 0.000 0.199 76 R C 0.300 176.615 176.300 0.025 0.000 0.920 76 R CA 0.207 56.328 56.100 0.035 0.000 1.046 76 R CB -0.012 30.305 30.300 0.028 0.000 0.984 76 R HN 0.356 nan 8.270 nan 0.000 0.493 77 I N 0.164 120.756 120.570 0.035 0.000 2.347 77 I HA 0.349 4.519 4.170 -0.000 0.000 0.294 77 I C -2.328 173.775 176.117 -0.024 0.000 1.090 77 I CA -2.439 58.860 61.300 -0.001 0.000 1.314 77 I CB 0.533 38.523 38.000 -0.017 0.000 1.423 77 I HN -0.259 nan 8.210 nan 0.000 0.503 78 P HA 0.214 nan 4.420 nan 0.000 0.276 78 P C -0.549 176.721 177.300 -0.050 0.000 1.230 78 P CA -0.200 62.876 63.100 -0.041 0.000 0.776 78 P CB 1.344 33.013 31.700 -0.052 0.000 0.888 79 V N 4.808 124.698 119.914 -0.040 0.000 2.459 79 V HA 0.364 4.484 4.120 -0.000 0.000 0.295 79 V C 0.358 176.435 176.094 -0.028 0.000 1.029 79 V CA -0.609 61.667 62.300 -0.039 0.000 0.874 79 V CB 1.487 33.289 31.823 -0.035 0.000 0.985 79 V HN 0.401 nan 8.190 nan 0.000 0.438 80 I N 4.772 125.331 120.570 -0.019 0.000 2.331 80 I HA 0.386 4.556 4.170 -0.000 0.000 0.292 80 I C -0.315 175.804 176.117 0.004 0.000 0.998 80 I CA -0.597 60.708 61.300 0.008 0.000 1.267 80 I CB 1.738 39.766 38.000 0.047 0.000 1.386 80 I HN 0.257 nan 8.210 nan 0.000 0.476 81 V N 7.580 127.491 119.914 -0.005 0.000 2.439 81 V HA 0.325 4.445 4.120 -0.000 0.000 0.282 81 V C 0.212 176.277 176.094 -0.048 0.000 1.039 81 V CA -0.516 61.764 62.300 -0.032 0.000 0.913 81 V CB 1.955 33.763 31.823 -0.024 0.000 0.983 81 V HN 0.481 nan 8.190 nan 0.000 0.460 82 L N 4.843 126.003 121.223 -0.105 0.000 2.313 82 L HA 0.436 4.776 4.340 -0.000 0.000 0.273 82 L C 0.050 176.849 176.870 -0.119 0.000 1.028 82 L CA 0.179 54.921 54.840 -0.163 0.000 0.871 82 L CB 1.426 43.280 42.059 -0.341 0.000 1.242 82 L HN 0.688 nan 8.230 nan 0.000 0.434 83 T N 0.742 115.256 114.554 -0.066 0.000 2.912 83 T HA 0.512 4.862 4.350 -0.000 0.000 0.288 83 T C 0.971 175.666 174.700 -0.008 0.000 1.030 83 T CA 0.088 62.157 62.100 -0.052 0.000 1.020 83 T CB 1.965 70.795 68.868 -0.062 0.000 1.056 83 T HN 0.568 nan 8.240 nan 0.000 0.480 84 A N 2.937 125.754 122.820 -0.005 0.000 2.119 84 A HA 0.174 4.494 4.320 -0.000 0.000 0.217 84 A C 0.955 178.552 177.584 0.021 0.000 1.153 84 A CA 0.898 52.945 52.037 0.016 0.000 0.692 84 A CB -0.328 18.678 19.000 0.010 0.000 0.799 84 A HN 0.686 nan 8.150 nan 0.000 0.458 85 K N 0.494 120.905 120.400 0.020 0.000 2.220 85 K HA 0.353 4.673 4.320 -0.000 0.000 0.283 85 K C 1.114 177.741 176.600 0.045 0.000 1.098 85 K CA 0.402 56.713 56.287 0.040 0.000 0.928 85 K CB 0.616 33.154 32.500 0.063 0.000 1.214 85 K HN 0.220 nan 8.250 nan 0.000 0.442 86 G N 2.104 110.929 108.800 0.041 0.000 2.939 86 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.210 86 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.210 86 G C 0.690 175.614 174.900 0.040 0.000 1.160 86 G CA -0.292 44.833 45.100 0.041 0.000 0.770 86 G HN 0.645 nan 8.290 nan 0.000 0.543 87 G N 0.841 109.665 108.800 0.040 0.000 2.192 87 G HA2 0.243 4.203 3.960 -0.000 0.000 0.258 87 G HA3 0.243 4.203 3.960 -0.000 0.000 0.258 87 G C 0.428 175.350 174.900 0.037 0.000 1.185 87 G CA -0.267 44.855 45.100 0.036 0.000 0.976 87 G HN 0.330 nan 8.290 nan 0.000 0.446 88 E N 1.148 121.366 120.200 0.030 0.000 2.520 88 E HA -0.012 4.338 4.350 -0.000 0.000 0.201 88 E C 1.826 178.441 176.600 0.025 0.000 1.122 88 E CA 0.977 57.394 56.400 0.028 0.000 0.896 88 E CB 0.155 29.869 29.700 0.023 0.000 0.891 88 E HN 0.920 nan 8.360 nan 0.000 0.533 89 E N -0.625 119.590 120.200 0.024 0.000 2.372 89 E HA 0.025 4.375 4.350 -0.000 0.000 0.201 89 E C 1.029 177.642 176.600 0.022 0.000 0.938 89 E CA -0.053 56.356 56.400 0.015 0.000 0.944 89 E CB 0.030 29.733 29.700 0.004 0.000 0.937 89 E HN 0.076 nan 8.360 nan 0.000 0.495 90 D N 1.609 122.038 120.400 0.048 0.000 2.221 90 D HA -0.203 4.437 4.640 -0.000 0.000 0.204 90 D C 1.748 178.115 176.300 0.112 0.000 0.982 90 D CA 1.185 55.244 54.000 0.099 0.000 0.857 90 D CB 0.155 41.032 40.800 0.128 0.000 0.934 90 D HN 0.357 nan 8.370 nan 0.000 0.475 91 E N 0.547 120.790 120.200 0.072 0.000 2.051 91 E HA -0.099 4.251 4.350 -0.000 0.000 0.189 91 E C 2.053 178.681 176.600 0.048 0.000 0.979 91 E CA 0.494 56.931 56.400 0.062 0.000 0.803 91 E CB 0.251 29.978 29.700 0.045 0.000 0.761 91 E HN -0.024 nan 8.360 nan 0.000 0.451 92 S N 1.516 117.234 115.700 0.030 0.000 2.359 92 S HA -0.213 4.257 4.470 -0.000 0.000 0.223 92 S C 1.932 176.539 174.600 0.011 0.000 1.039 92 S CA 1.332 59.541 58.200 0.015 0.000 1.042 92 S CB -0.535 62.668 63.200 0.004 0.000 0.915 92 S HN 0.303 nan 8.310 nan 0.000 0.439 93 L N 1.896 123.119 121.223 -0.001 0.000 2.081 93 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 93 L C 2.212 179.095 176.870 0.021 0.000 1.080 93 L CA 1.996 56.812 54.840 -0.041 0.000 0.754 93 L CB -1.094 40.881 42.059 -0.140 0.000 0.893 93 L HN 0.259 nan 8.230 nan 0.000 0.433 94 A N -0.908 121.970 122.820 0.097 0.000 1.897 94 A HA -0.046 4.274 4.320 -0.000 0.000 0.215 94 A C 2.219 179.849 177.584 0.076 0.000 1.181 94 A CA 1.554 53.676 52.037 0.141 0.000 0.620 94 A CB -0.666 18.422 19.000 0.147 0.000 0.821 94 A HN 0.492 nan 8.150 nan 0.000 0.443 95 L N 0.460 121.711 121.223 0.047 0.000 2.027 95 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 95 L C 3.045 179.927 176.870 0.021 0.000 1.074 95 L CA 1.571 56.427 54.840 0.027 0.000 0.745 95 L CB -0.554 41.516 42.059 0.018 0.000 0.898 95 L HN 0.566 nan 8.230 nan 0.000 0.433 96 S N 0.105 115.814 115.700 0.015 0.000 2.370 96 S HA -0.196 4.274 4.470 -0.000 0.000 0.226 96 S C 1.814 176.422 174.600 0.013 0.000 1.033 96 S CA 0.894 59.098 58.200 0.006 0.000 1.011 96 S CB -0.705 62.491 63.200 -0.006 0.000 0.852 96 S HN 0.228 nan 8.310 nan 0.000 0.457 97 L N 1.703 122.940 121.223 0.024 0.000 2.622 97 L HA 0.325 4.665 4.340 -0.000 0.000 0.233 97 L C 1.690 178.589 176.870 0.049 0.000 1.156 97 L CA 0.910 55.774 54.840 0.040 0.000 0.866 97 L CB -0.526 41.575 42.059 0.071 0.000 0.980 97 L HN 0.678 nan 8.230 nan 0.000 0.448 98 G N -2.270 106.553 108.800 0.037 0.000 2.481 98 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.200 98 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.200 98 G C 0.574 175.487 174.900 0.023 0.000 1.012 98 G CA -0.157 44.962 45.100 0.032 0.000 0.676 98 G HN 0.641 nan 8.290 nan 0.000 0.488 99 A N 1.019 123.855 122.820 0.026 0.000 2.511 99 A HA 0.589 4.909 4.320 -0.000 0.000 0.242 99 A C 1.418 179.004 177.584 0.003 0.000 1.069 99 A CA 0.857 52.902 52.037 0.013 0.000 0.763 99 A CB 0.184 19.196 19.000 0.020 0.000 1.001 99 A HN 0.389 nan 8.150 nan 0.000 0.498 100 R N -0.019 120.475 120.500 -0.011 0.000 2.148 100 R HA -0.019 4.321 4.340 -0.000 0.000 0.223 100 R C -0.048 176.238 176.300 -0.024 0.000 1.088 100 R CA 1.118 57.204 56.100 -0.022 0.000 0.985 100 R CB 0.025 30.303 30.300 -0.038 0.000 0.880 100 R HN 0.623 nan 8.270 nan 0.000 0.451 101 K N -0.377 120.015 120.400 -0.015 0.000 2.542 101 K HA 0.255 4.575 4.320 -0.000 0.000 0.259 101 K C -1.746 174.859 176.600 0.009 0.000 0.932 101 K CA -0.486 55.797 56.287 -0.007 0.000 0.820 101 K CB 2.172 34.661 32.500 -0.018 0.000 1.345 101 K HN -0.256 nan 8.250 nan 0.000 0.432 102 V N 5.049 124.975 119.914 0.019 0.000 2.448 102 V HA 0.564 4.684 4.120 -0.000 0.000 0.295 102 V C -0.441 175.675 176.094 0.036 0.000 1.025 102 V CA -0.607 61.708 62.300 0.026 0.000 0.859 102 V CB 1.616 33.459 31.823 0.033 0.000 0.988 102 V HN 0.764 nan 8.190 nan 0.000 0.431 103 M N 4.830 124.449 119.600 0.032 0.000 2.181 103 M HA 0.510 4.990 4.480 -0.000 0.000 0.323 103 M C -0.091 176.230 176.300 0.036 0.000 1.004 103 M CA -0.495 54.835 55.300 0.050 0.000 0.941 103 M CB 1.876 34.522 32.600 0.077 0.000 1.579 103 M HN 0.560 nan 8.290 nan 0.000 0.427 104 R N 2.580 123.121 120.500 0.068 0.000 2.590 104 R HA 0.185 4.525 4.340 -0.000 0.000 0.274 104 R C -0.803 175.572 176.300 0.126 0.000 1.061 104 R CA 0.415 56.560 56.100 0.074 0.000 1.081 104 R CB 0.747 31.090 30.300 0.072 0.000 0.984 104 R HN 0.551 nan 8.270 nan 0.000 0.448 105 K N 4.531 125.001 120.400 0.116 0.000 2.206 105 K HA 0.360 4.680 4.320 -0.000 0.000 0.264 105 K C -2.285 174.376 176.600 0.101 0.000 0.967 105 K CA -1.789 54.606 56.287 0.180 0.000 0.844 105 K CB 1.726 34.315 32.500 0.148 0.000 1.099 105 K HN 0.453 nan 8.250 nan 0.000 0.441 106 P HA 0.118 nan 4.420 nan 0.000 0.272 106 P C -1.122 176.247 177.300 0.115 0.000 1.223 106 P CA -0.297 62.834 63.100 0.052 0.000 0.784 106 P CB 0.327 31.999 31.700 -0.047 0.000 0.923 107 F N -1.692 118.245 119.950 -0.022 0.000 2.579 107 F HA 0.676 5.203 4.527 -0.000 0.000 0.324 107 F C 0.026 175.833 175.800 0.012 0.000 1.058 107 F CA -1.397 56.603 58.000 0.001 0.000 0.944 107 F CB 1.199 40.189 39.000 -0.016 0.000 1.245 107 F HN 0.200 nan 8.300 nan 0.000 0.477 108 S N 2.091 117.867 115.700 0.126 0.000 2.465 108 S HA 0.385 4.855 4.470 -0.000 0.000 0.279 108 S C -1.881 172.861 174.600 0.236 0.000 1.201 108 S CA -1.263 56.968 58.200 0.052 0.000 1.053 108 S CB 0.928 64.180 63.200 0.086 0.000 0.953 108 S HN 0.529 nan 8.310 nan 0.000 0.488 109 P HA -0.150 nan 4.420 nan 0.000 0.217 109 P C 1.715 179.228 177.300 0.354 0.000 1.148 109 P CA 1.439 64.748 63.100 0.349 0.000 0.828 109 P CB -0.047 31.767 31.700 0.191 0.000 0.783 110 S N -0.794 115.034 115.700 0.214 0.000 2.355 110 S HA -0.215 4.255 4.470 -0.000 0.000 0.222 110 S C 2.084 176.793 174.600 0.183 0.000 1.031 110 S CA 0.997 59.300 58.200 0.172 0.000 0.993 110 S CB -1.230 62.033 63.200 0.106 0.000 0.859 110 S HN 0.140 nan 8.310 nan 0.000 0.453 111 Q N -0.257 119.659 119.800 0.194 0.000 2.096 111 Q HA -0.087 4.253 4.340 -0.000 0.000 0.204 111 Q C 1.946 178.073 176.000 0.212 0.000 0.982 111 Q CA 1.753 57.662 55.803 0.177 0.000 0.850 111 Q CB -0.399 28.444 28.738 0.175 0.000 0.901 111 Q HN 0.724 nan 8.270 nan 0.000 0.422 112 F N 1.412 121.459 119.950 0.162 0.000 2.069 112 F HA -0.273 4.254 4.527 -0.000 0.000 0.298 112 F C 1.866 177.731 175.800 0.108 0.000 1.113 112 F CA 1.268 59.346 58.000 0.130 0.000 1.214 112 F CB -0.257 38.851 39.000 0.180 0.000 0.978 112 F HN -0.022 nan 8.300 nan 0.000 0.474 113 I N 0.805 121.365 120.570 -0.017 0.000 2.163 113 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 113 I C 2.466 178.547 176.117 -0.060 0.000 1.085 113 I CA 1.882 63.121 61.300 -0.103 0.000 1.347 113 I CB -1.535 36.520 38.000 0.091 0.000 1.044 113 I HN 0.368 nan 8.210 nan 0.000 0.408 114 E N 0.520 120.731 120.200 0.017 0.000 2.219 114 E HA -0.285 4.065 4.350 -0.000 0.000 0.198 114 E C 1.968 178.583 176.600 0.024 0.000 0.998 114 E CA 1.468 57.883 56.400 0.026 0.000 0.818 114 E CB 0.187 29.916 29.700 0.049 0.000 0.741 114 E HN 0.339 nan 8.360 nan 0.000 0.477 115 E N -0.511 119.684 120.200 -0.009 0.000 2.060 115 E HA -0.060 4.290 4.350 -0.000 0.000 0.189 115 E C 1.966 178.519 176.600 -0.078 0.000 0.974 115 E CA 0.735 57.133 56.400 -0.003 0.000 0.808 115 E CB -0.054 29.639 29.700 -0.010 0.000 0.768 115 E HN 0.079 nan 8.360 nan 0.000 0.453 116 V N 1.018 120.780 119.914 -0.253 0.000 2.380 116 V HA -0.298 3.821 4.120 -0.000 0.000 0.251 116 V C 2.291 178.298 176.094 -0.145 0.000 1.063 116 V CA 2.066 64.185 62.300 -0.301 0.000 1.055 116 V CB -0.418 31.093 31.823 -0.520 0.000 0.657 116 V HN 0.204 nan 8.190 nan 0.000 0.455 117 K N -0.840 119.536 120.400 -0.041 0.000 1.991 117 K HA -0.236 4.084 4.320 -0.000 0.000 0.212 117 K C 2.389 179.023 176.600 0.055 0.000 1.049 117 K CA 1.723 58.032 56.287 0.036 0.000 0.932 117 K CB -0.379 32.152 32.500 0.051 0.000 0.717 117 K HN 0.444 nan 8.250 nan 0.000 0.441 118 H N 0.588 119.632 119.070 -0.043 0.000 2.394 118 H HA -0.136 4.420 4.556 -0.000 0.000 0.297 118 H C 1.693 176.993 175.328 -0.047 0.000 1.113 118 H CA 1.653 57.680 56.048 -0.035 0.000 1.277 118 H CB -0.121 29.624 29.762 -0.029 0.000 1.370 118 H HN 0.173 nan 8.280 nan 0.000 0.506 119 L N -0.565 120.680 121.223 0.036 0.000 2.341 119 L HA -0.047 4.293 4.340 -0.000 0.000 0.214 119 L C 2.454 179.295 176.870 -0.049 0.000 1.115 119 L CA 0.268 55.079 54.840 -0.048 0.000 0.820 119 L CB -0.105 41.900 42.059 -0.090 0.000 0.944 119 L HN 0.213 nan 8.230 nan 0.000 0.452 120 L N 0.185 121.371 121.223 -0.062 0.000 2.240 120 L HA -0.095 4.245 4.340 -0.000 0.000 0.211 120 L C 1.374 178.231 176.870 -0.022 0.000 1.106 120 L CA 0.850 55.638 54.840 -0.088 0.000 0.793 120 L CB -0.225 41.719 42.059 -0.191 0.000 0.927 120 L HN 0.513 nan 8.230 nan 0.000 0.446 121 N N -0.468 118.246 118.700 0.024 0.000 2.714 121 N HA 0.060 4.800 4.740 -0.000 0.000 0.298 121 N C 0.269 175.816 175.510 0.061 0.000 1.298 121 N CA -0.283 52.792 53.050 0.042 0.000 1.007 121 N CB 0.447 38.960 38.487 0.043 0.000 1.318 121 N HN 0.244 nan 8.380 nan 0.000 0.516 122 E N 0.000 120.221 120.200 0.034 0.000 2.725 122 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 122 E CA 0.000 56.414 56.400 0.024 0.000 0.976 122 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 122 E HN 0.000 nan 8.360 nan 0.000 0.440