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 1v8n_1_A DATA FIRST_RESID 11 DATA SEQUENCE RTYLYRGRIL NLALEGRYEI VEHKPAVAVI ALREGRMLFV RQMRPAVGLA DATA SEQUENCE PLEIPAGLIE PGEDPLEAAR RELAEETGLS GDLTYLFSYF VSPGFTDEKT DATA SEQUENCE HVFLAENLKE VEXXXXXXXX IEVVWMRPEE ALERHQRGEV EFSATGLVGV DATA SEQUENCE LYYHAFLR 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.279 176.300 -0.035 0.000 0.893 11 R CA 0.000 56.071 56.100 -0.049 0.000 0.921 11 R CB 0.000 30.309 30.300 0.015 0.000 0.687 12 T N 3.547 118.055 114.554 -0.077 0.000 2.795 12 T HA 0.428 4.778 4.350 0.000 0.000 0.282 12 T C -0.668 173.977 174.700 -0.092 0.000 0.980 12 T CA -0.152 61.955 62.100 0.012 0.000 1.012 12 T CB 0.506 69.394 68.868 0.032 0.000 0.936 12 T HN 0.167 nan 8.240 nan 0.000 0.457 13 Y N 2.434 122.758 120.300 0.040 0.000 2.320 13 Y HA 0.348 4.898 4.550 0.000 0.000 0.334 13 Y C 0.638 176.575 175.900 0.062 0.000 1.055 13 Y CA -1.090 57.039 58.100 0.048 0.000 1.143 13 Y CB 0.893 39.370 38.460 0.027 0.000 1.193 13 Y HN 0.431 nan 8.280 nan 0.000 0.477 14 L N 2.843 124.182 121.223 0.194 0.000 2.609 14 L HA 0.217 4.558 4.340 0.000 0.000 0.230 14 L C -0.800 176.233 176.870 0.271 0.000 1.087 14 L CA -0.032 54.915 54.840 0.179 0.000 0.874 14 L CB -0.254 41.880 42.059 0.125 0.000 1.114 14 L HN 0.607 nan 8.230 nan 0.000 0.488 15 Y N -0.124 120.254 120.300 0.129 0.000 2.474 15 Y HA 0.505 5.055 4.550 0.000 0.000 0.326 15 Y C -1.063 174.916 175.900 0.131 0.000 1.160 15 Y CA -1.411 56.752 58.100 0.106 0.000 1.056 15 Y CB 1.191 39.700 38.460 0.080 0.000 1.330 15 Y HN -0.080 nan 8.280 nan 0.000 0.447 16 R N 4.406 124.513 120.500 -0.654 0.000 2.352 16 R HA 0.579 4.919 4.340 0.000 0.000 0.304 16 R C 0.052 175.845 176.300 -0.846 0.000 1.104 16 R CA -0.485 55.300 56.100 -0.525 0.000 0.991 16 R CB 1.417 31.555 30.300 -0.269 0.000 1.140 16 R HN 0.844 nan 8.270 nan 0.000 0.540 17 G N 1.003 109.315 108.800 -0.813 0.000 2.702 17 G HA2 0.167 4.128 3.960 0.000 0.000 0.254 17 G HA3 0.167 4.128 3.960 0.000 0.000 0.254 17 G C 0.458 175.278 174.900 -0.134 0.000 1.380 17 G CA -0.422 44.424 45.100 -0.424 0.000 1.042 17 G HN 0.341 nan 8.290 nan 0.000 0.557 18 R N -0.793 119.696 120.500 -0.018 0.000 2.052 18 R HA 0.096 4.437 4.340 0.000 0.000 0.226 18 R C 2.279 178.550 176.300 -0.047 0.000 1.145 18 R CA 1.634 57.720 56.100 -0.024 0.000 0.952 18 R CB -0.453 29.852 30.300 0.007 0.000 0.847 18 R HN 0.562 nan 8.270 nan 0.000 0.431 19 I N -1.692 118.853 120.570 -0.042 0.000 4.018 19 I HA 0.358 4.528 4.170 0.000 0.000 0.337 19 I C -0.734 175.259 176.117 -0.206 0.000 1.327 19 I CA -0.438 60.772 61.300 -0.151 0.000 1.100 19 I CB 0.334 38.239 38.000 -0.157 0.000 1.025 19 I HN -0.065 nan 8.210 nan 0.000 0.396 20 L N -1.822 119.381 121.223 -0.034 0.000 2.710 20 L HA 0.676 5.016 4.340 0.000 0.000 0.260 20 L C -1.945 174.989 176.870 0.106 0.000 0.993 20 L CA -0.784 54.088 54.840 0.053 0.000 0.877 20 L CB 1.289 43.446 42.059 0.163 0.000 1.461 20 L HN -0.112 nan 8.230 nan 0.000 0.413 21 N N 1.278 120.065 118.700 0.146 0.000 2.238 21 N HA 0.707 5.447 4.740 0.000 0.000 0.302 21 N C -1.745 173.908 175.510 0.239 0.000 1.072 21 N CA -0.349 52.807 53.050 0.176 0.000 0.792 21 N CB 2.823 41.442 38.487 0.220 0.000 1.425 21 N HN 0.809 nan 8.380 nan 0.000 0.478 22 L N 1.575 122.965 121.223 0.279 0.000 2.298 22 L HA 0.804 5.144 4.340 0.000 0.000 0.284 22 L C -0.578 176.345 176.870 0.089 0.000 1.013 22 L CA -0.447 54.515 54.840 0.203 0.000 0.824 22 L CB 0.615 42.813 42.059 0.232 0.000 1.221 22 L HN 0.693 nan 8.230 nan 0.000 0.418 23 A N 5.322 128.110 122.820 -0.053 0.000 2.387 23 A HA 0.933 5.253 4.320 0.000 0.000 0.298 23 A C -1.513 175.993 177.584 -0.130 0.000 1.165 23 A CA -0.688 51.188 52.037 -0.268 0.000 0.814 23 A CB 1.368 19.919 19.000 -0.748 0.000 1.357 23 A HN 0.658 nan 8.150 nan 0.000 0.443 24 L N 0.034 121.170 121.223 -0.146 0.000 2.431 24 L HA 0.464 4.805 4.340 0.000 0.000 0.266 24 L C -0.584 176.263 176.870 -0.039 0.000 0.978 24 L CA -0.189 54.625 54.840 -0.044 0.000 0.822 24 L CB 2.346 44.399 42.059 -0.011 0.000 1.310 24 L HN 0.824 nan 8.230 nan 0.000 0.409 25 E N 2.363 122.578 120.200 0.026 0.000 3.170 25 E HA 0.352 4.702 4.350 0.000 0.000 0.212 25 E C 0.648 177.304 176.600 0.094 0.000 1.143 25 E CA 0.234 56.656 56.400 0.037 0.000 1.139 25 E CB 1.177 30.888 29.700 0.019 0.000 1.346 25 E HN 0.921 nan 8.360 nan 0.000 0.432 26 G N 2.739 111.575 108.800 0.059 0.000 5.356 26 G HA2 -0.396 3.564 3.960 0.000 0.000 0.309 26 G HA3 -0.396 3.564 3.960 0.000 0.000 0.309 26 G C 1.189 176.116 174.900 0.046 0.000 1.451 26 G CA 0.523 45.658 45.100 0.058 0.000 0.978 26 G HN 0.423 nan 8.290 nan 0.000 0.771 27 R N 0.616 121.156 120.500 0.067 0.000 2.221 27 R HA 0.237 4.577 4.340 0.000 0.000 0.195 27 R C 0.253 176.494 176.300 -0.098 0.000 0.956 27 R CA 0.346 56.415 56.100 -0.052 0.000 1.064 27 R CB -0.022 30.189 30.300 -0.148 0.000 1.049 27 R HN 0.482 nan 8.270 nan 0.000 0.534 28 Y N 2.506 122.802 120.300 -0.006 0.000 2.335 28 Y HA 0.211 4.761 4.550 0.000 0.000 0.331 28 Y C 0.015 175.917 175.900 0.003 0.000 1.094 28 Y CA -0.108 57.993 58.100 0.002 0.000 1.253 28 Y CB 0.833 39.293 38.460 -0.000 0.000 1.203 28 Y HN -0.042 nan 8.280 nan 0.000 0.508 29 E N 4.408 124.696 120.200 0.147 0.000 2.200 29 E HA 0.471 4.822 4.350 0.000 0.000 0.283 29 E C -0.934 175.765 176.600 0.166 0.000 1.015 29 E CA -0.250 56.216 56.400 0.110 0.000 0.819 29 E CB 1.066 30.808 29.700 0.069 0.000 1.081 29 E HN 0.483 nan 8.360 nan 0.000 0.397 30 I N 2.760 123.402 120.570 0.120 0.000 2.498 30 I HA 0.270 4.440 4.170 0.000 0.000 0.290 30 I C -0.780 175.414 176.117 0.127 0.000 1.032 30 I CA -1.151 60.220 61.300 0.118 0.000 1.073 30 I CB 1.987 40.004 38.000 0.029 0.000 1.251 30 I HN 0.216 nan 8.210 nan 0.000 0.426 31 V N 5.766 125.788 119.914 0.179 0.000 2.328 31 V HA 0.241 4.361 4.120 0.000 0.000 0.278 31 V C 0.080 176.245 176.094 0.119 0.000 1.021 31 V CA -0.674 61.742 62.300 0.193 0.000 0.838 31 V CB 1.055 33.076 31.823 0.330 0.000 0.999 31 V HN 0.684 nan 8.190 nan 0.000 0.447 32 E N 4.341 124.621 120.200 0.134 0.000 2.338 32 E HA 0.363 4.713 4.350 0.000 0.000 0.272 32 E C -0.605 176.100 176.600 0.174 0.000 1.029 32 E CA -0.230 56.249 56.400 0.132 0.000 0.872 32 E CB 1.092 30.880 29.700 0.147 0.000 1.015 32 E HN 0.619 nan 8.360 nan 0.000 0.417 33 H N 2.233 121.331 119.070 0.046 0.000 2.974 33 H HA 0.238 4.794 4.556 0.000 0.000 0.366 33 H C -0.910 174.442 175.328 0.040 0.000 1.155 33 H CA -0.750 55.325 56.048 0.045 0.000 1.186 33 H CB 1.285 31.063 29.762 0.026 0.000 1.799 33 H HN 0.361 nan 8.280 nan 0.000 0.541 34 K N 4.110 124.537 120.400 0.045 0.000 2.380 34 K HA 0.137 4.457 4.320 0.000 0.000 0.267 34 K C -2.147 174.609 176.600 0.260 0.000 0.990 34 K CA -1.273 55.080 56.287 0.110 0.000 0.946 34 K CB 0.317 32.814 32.500 -0.006 0.000 0.937 34 K HN 0.415 nan 8.250 nan 0.000 0.491 35 P HA 0.085 nan 4.420 nan 0.000 0.274 35 P C -1.265 176.115 177.300 0.134 0.000 1.246 35 P CA -0.240 62.941 63.100 0.136 0.000 0.795 35 P CB 1.141 32.930 31.700 0.149 0.000 1.006 36 A N 0.905 123.789 122.820 0.107 0.000 2.486 36 A HA 0.784 5.104 4.320 0.000 0.000 0.289 36 A C -0.514 177.157 177.584 0.145 0.000 1.176 36 A CA -0.552 51.545 52.037 0.100 0.000 0.757 36 A CB 1.495 20.529 19.000 0.056 0.000 1.337 36 A HN 0.425 nan 8.150 nan 0.000 0.423 37 V N -3.636 116.356 119.914 0.130 0.000 3.040 37 V HA 1.012 5.133 4.120 0.000 0.000 0.312 37 V C -0.286 175.896 176.094 0.145 0.000 1.115 37 V CA -0.350 62.068 62.300 0.197 0.000 0.998 37 V CB 1.219 33.142 31.823 0.168 0.000 1.042 37 V HN 2.289 nan 8.190 nan 0.000 0.433 38 A N 1.725 124.661 122.820 0.192 0.000 2.520 38 A HA 0.883 5.203 4.320 0.000 0.000 0.298 38 A C -1.263 176.402 177.584 0.135 0.000 1.051 38 A CA -0.613 51.504 52.037 0.133 0.000 0.690 38 A CB 2.130 21.216 19.000 0.143 0.000 1.281 38 A HN 1.549 nan 8.150 nan 0.000 0.402 39 V N 2.988 122.936 119.914 0.056 0.000 2.444 39 V HA 0.395 4.515 4.120 0.000 0.000 0.294 39 V C -0.376 175.694 176.094 -0.039 0.000 1.022 39 V CA -0.209 62.106 62.300 0.025 0.000 0.850 39 V CB 1.387 33.203 31.823 -0.012 0.000 0.992 39 V HN 0.738 nan 8.190 nan 0.000 0.426 40 I N 4.337 124.873 120.570 -0.056 0.000 2.325 40 I HA 0.695 4.865 4.170 0.000 0.000 0.291 40 I C 0.400 176.490 176.117 -0.045 0.000 1.019 40 I CA -0.062 61.191 61.300 -0.077 0.000 1.302 40 I CB 1.398 39.340 38.000 -0.096 0.000 1.401 40 I HN 0.721 nan 8.210 nan 0.000 0.485 41 A N 7.297 130.076 122.820 -0.068 0.000 2.381 41 A HA 0.767 5.087 4.320 0.000 0.000 0.299 41 A C -1.451 176.181 177.584 0.080 0.000 1.049 41 A CA -0.439 51.604 52.037 0.011 0.000 0.715 41 A CB 1.512 20.505 19.000 -0.012 0.000 1.222 41 A HN 0.583 nan 8.150 nan 0.000 0.428 42 L N 1.917 123.238 121.223 0.162 0.000 2.365 42 L HA 0.851 5.191 4.340 0.000 0.000 0.273 42 L C -0.191 176.799 176.870 0.200 0.000 1.000 42 L CA -0.256 54.704 54.840 0.199 0.000 0.819 42 L CB 1.609 43.779 42.059 0.185 0.000 1.284 42 L HN 0.781 nan 8.230 nan 0.000 0.418 43 R N 3.587 124.186 120.500 0.166 0.000 2.510 43 R HA 0.330 4.670 4.340 0.000 0.000 0.287 43 R C -0.829 175.403 176.300 -0.114 0.000 1.084 43 R CA -0.300 55.785 56.100 -0.026 0.000 0.934 43 R CB 1.041 31.220 30.300 -0.203 0.000 1.201 43 R HN 0.811 nan 8.270 nan 0.000 0.431 44 E N 2.602 122.761 120.200 -0.069 0.000 2.360 44 E HA -0.272 4.078 4.350 0.000 0.000 0.238 44 E C 0.545 177.127 176.600 -0.030 0.000 1.186 44 E CA 0.850 57.211 56.400 -0.065 0.000 0.719 44 E CB -1.128 28.495 29.700 -0.127 0.000 1.236 44 E HN 1.161 nan 8.360 nan 0.000 0.386 45 G N -0.109 108.703 108.800 0.021 0.000 2.184 45 G HA2 -0.388 3.572 3.960 0.000 0.000 0.264 45 G HA3 -0.388 3.572 3.960 0.000 0.000 0.264 45 G C 0.249 175.148 174.900 -0.001 0.000 0.975 45 G CA 0.663 45.785 45.100 0.037 0.000 0.642 45 G HN 0.311 nan 8.290 nan 0.000 0.536 46 R N -0.322 120.202 120.500 0.039 0.000 2.474 46 R HA 0.684 5.024 4.340 0.000 0.000 0.295 46 R C 0.187 176.650 176.300 0.272 0.000 0.980 46 R CA -0.696 55.498 56.100 0.156 0.000 0.934 46 R CB 1.488 31.921 30.300 0.220 0.000 1.101 46 R HN 0.339 nan 8.270 nan 0.000 0.469 47 M N 2.825 122.510 119.600 0.141 0.000 2.367 47 M HA 0.241 4.721 4.480 0.000 0.000 0.339 47 M C -0.856 175.253 176.300 -0.317 0.000 1.177 47 M CA -0.976 54.235 55.300 -0.148 0.000 1.068 47 M CB 1.063 33.344 32.600 -0.532 0.000 1.602 47 M HN 0.440 nan 8.290 nan 0.000 0.457 48 L N 5.564 126.418 121.223 -0.616 0.000 2.334 48 L HA 0.419 4.759 4.340 0.000 0.000 0.286 48 L C -1.829 174.624 176.870 -0.695 0.000 1.108 48 L CA 0.533 54.773 54.840 -0.999 0.000 0.875 48 L CB -0.792 40.623 42.059 -1.073 0.000 1.246 48 L HN 0.563 nan 8.230 nan 0.000 0.439 49 F N 3.903 123.686 119.950 -0.279 0.000 2.408 49 F HA 0.726 5.253 4.527 0.000 0.000 0.325 49 F C 0.385 176.095 175.800 -0.149 0.000 1.082 49 F CA -0.467 57.456 58.000 -0.130 0.000 1.032 49 F CB 1.679 40.663 39.000 -0.027 0.000 1.259 49 F HN 0.292 nan 8.300 nan 0.000 0.503 50 V N -0.514 119.482 119.914 0.138 0.000 3.007 50 V HA 0.765 4.885 4.120 0.000 0.000 0.311 50 V C -0.986 175.155 176.094 0.079 0.000 1.120 50 V CA -1.095 61.237 62.300 0.053 0.000 0.980 50 V CB 2.238 34.065 31.823 0.006 0.000 1.033 50 V HN 0.821 nan 8.190 nan 0.000 0.429 51 R N 2.107 122.636 120.500 0.048 0.000 2.725 51 R HA 0.786 5.127 4.340 0.000 0.000 0.277 51 R C -1.396 174.924 176.300 0.033 0.000 0.987 51 R CA -0.691 55.435 56.100 0.042 0.000 0.901 51 R CB 2.574 32.890 30.300 0.027 0.000 1.207 51 R HN 1.039 nan 8.270 nan 0.000 0.463 52 Q N 1.330 121.151 119.800 0.035 0.000 2.522 52 Q HA 0.345 4.686 4.340 0.000 0.000 0.285 52 Q C -1.325 174.694 176.000 0.032 0.000 0.982 52 Q CA -1.122 54.700 55.803 0.031 0.000 0.805 52 Q CB 1.597 30.356 28.738 0.034 0.000 1.457 52 Q HN 0.352 nan 8.270 nan 0.000 0.394 53 M N 2.089 121.706 119.600 0.028 0.000 2.238 53 M HA 0.230 4.710 4.480 0.000 0.000 0.350 53 M C -1.023 175.297 176.300 0.035 0.000 1.321 53 M CA 0.388 55.705 55.300 0.028 0.000 1.097 53 M CB 0.189 32.803 32.600 0.023 0.000 1.713 53 M HN 0.568 nan 8.290 nan 0.000 0.455 54 R N 7.486 128.009 120.500 0.037 0.000 2.363 54 R HA 0.317 4.658 4.340 0.000 0.000 0.297 54 R C -2.002 174.323 176.300 0.042 0.000 1.208 54 R CA -1.726 54.402 56.100 0.046 0.000 1.121 54 R CB 0.455 30.787 30.300 0.054 0.000 1.124 54 R HN 0.522 nan 8.270 nan 0.000 0.561 55 P HA -0.202 nan 4.420 nan 0.000 0.217 55 P C 1.011 178.333 177.300 0.037 0.000 1.148 55 P CA 1.184 64.305 63.100 0.035 0.000 0.828 55 P CB 0.384 32.104 31.700 0.033 0.000 0.783 56 A N 0.062 122.911 122.820 0.049 0.000 2.019 56 A HA -0.087 4.233 4.320 0.000 0.000 0.219 56 A C 2.211 179.822 177.584 0.045 0.000 1.164 56 A CA 2.176 54.244 52.037 0.052 0.000 0.644 56 A CB -1.211 17.833 19.000 0.073 0.000 0.805 56 A HN 0.266 nan 8.150 nan 0.000 0.449 57 V N -5.238 114.703 119.914 0.044 0.000 3.645 57 V HA 0.557 4.677 4.120 0.000 0.000 0.275 57 V C 1.399 177.510 176.094 0.029 0.000 1.356 57 V CA 0.789 63.112 62.300 0.039 0.000 1.051 57 V CB -0.555 31.296 31.823 0.048 0.000 0.828 57 V HN 1.458 nan 8.190 nan 0.000 0.441 58 G N 1.316 110.132 108.800 0.027 0.000 2.143 58 G HA2 -0.166 3.794 3.960 0.000 0.000 0.248 58 G HA3 -0.166 3.794 3.960 0.000 0.000 0.248 58 G C -0.281 174.628 174.900 0.016 0.000 0.991 58 G CA 0.888 45.999 45.100 0.019 0.000 0.689 58 G HN 1.541 nan 8.290 nan 0.000 0.522 59 L N -4.732 116.503 121.223 0.020 0.000 2.765 59 L HA 0.986 5.326 4.340 0.000 0.000 0.263 59 L C -0.229 176.653 176.870 0.020 0.000 1.068 59 L CA -1.218 53.631 54.840 0.015 0.000 0.903 59 L CB 1.015 43.080 42.059 0.010 0.000 1.512 59 L HN 1.134 nan 8.230 nan 0.000 0.404 60 A N 1.169 123.997 122.820 0.013 0.000 2.394 60 A HA 0.842 5.162 4.320 0.000 0.000 0.333 60 A C -2.453 175.138 177.584 0.011 0.000 1.397 60 A CA -1.305 50.743 52.037 0.018 0.000 0.884 60 A CB -0.503 18.506 19.000 0.014 0.000 1.147 60 A HN 0.624 nan 8.150 nan 0.000 0.505 61 P HA 0.258 nan 4.420 nan 0.000 0.276 61 P C -0.524 176.797 177.300 0.035 0.000 1.252 61 P CA -0.493 62.622 63.100 0.025 0.000 0.802 61 P CB 0.969 32.708 31.700 0.066 0.000 1.035 62 L N 1.498 122.730 121.223 0.015 0.000 2.315 62 L HA 0.214 4.555 4.340 0.000 0.000 0.283 62 L C 0.472 177.482 176.870 0.233 0.000 1.089 62 L CA 0.636 55.503 54.840 0.046 0.000 0.833 62 L CB -0.429 41.536 42.059 -0.157 0.000 1.170 62 L HN 0.377 nan 8.230 nan 0.000 0.442 63 E N 4.806 125.155 120.200 0.248 0.000 2.449 63 E HA 0.630 4.980 4.350 0.000 0.000 0.254 63 E C -1.027 175.742 176.600 0.283 0.000 0.907 63 E CA -0.991 55.559 56.400 0.251 0.000 0.840 63 E CB 2.022 31.814 29.700 0.154 0.000 1.459 63 E HN 0.574 nan 8.360 nan 0.000 0.407 64 I N -2.890 117.771 120.570 0.153 0.000 3.002 64 I HA 0.537 4.708 4.170 0.000 0.000 0.310 64 I C -2.722 173.402 176.117 0.012 0.000 1.087 64 I CA -3.120 58.198 61.300 0.031 0.000 1.017 64 I CB 1.675 39.651 38.000 -0.040 0.000 1.226 64 I HN 0.098 nan 8.210 nan 0.000 0.443 65 P HA 0.155 nan 4.420 nan 0.000 0.260 65 P C -0.801 176.504 177.300 0.007 0.000 1.172 65 P CA 0.529 63.611 63.100 -0.030 0.000 0.760 65 P CB 0.393 32.051 31.700 -0.069 0.000 0.773 66 A N 2.703 125.536 122.820 0.023 0.000 2.586 66 A HA 0.901 5.221 4.320 0.000 0.000 0.290 66 A C -0.573 177.036 177.584 0.042 0.000 1.086 66 A CA -0.026 52.037 52.037 0.045 0.000 0.665 66 A CB 1.628 20.670 19.000 0.070 0.000 1.279 66 A HN 0.666 nan 8.150 nan 0.000 0.423 67 G N -1.024 107.806 108.800 0.051 0.000 2.356 67 G HA2 0.598 4.558 3.960 0.000 0.000 0.294 67 G HA3 0.598 4.558 3.960 0.000 0.000 0.294 67 G C -2.059 172.878 174.900 0.063 0.000 1.423 67 G CA -0.749 44.382 45.100 0.051 0.000 0.806 67 G HN 0.869 nan 8.290 nan 0.000 0.527 68 L N 0.550 121.811 121.223 0.063 0.000 2.395 68 L HA 0.505 4.845 4.340 0.000 0.000 0.269 68 L C 0.863 177.753 176.870 0.033 0.000 1.133 68 L CA -0.428 54.453 54.840 0.068 0.000 0.812 68 L CB 1.150 43.244 42.059 0.057 0.000 1.125 68 L HN 0.420 nan 8.230 nan 0.000 0.452 69 I N 2.816 123.406 120.570 0.033 0.000 2.471 69 I HA 0.104 4.274 4.170 0.000 0.000 0.286 69 I C 0.592 176.704 176.117 -0.008 0.000 1.079 69 I CA -0.428 60.873 61.300 0.001 0.000 1.398 69 I CB 0.401 38.397 38.000 -0.006 0.000 1.403 69 I HN 0.522 nan 8.210 nan 0.000 0.530 70 E N 7.891 128.079 120.200 -0.021 0.000 2.345 70 E HA 0.295 4.646 4.350 0.000 0.000 0.259 70 E C -2.175 174.409 176.600 -0.026 0.000 1.117 70 E CA -1.710 54.677 56.400 -0.022 0.000 0.913 70 E CB 0.328 30.014 29.700 -0.025 0.000 1.057 70 E HN 0.331 nan 8.360 nan 0.000 0.432 71 P HA -0.015 nan 4.420 nan 0.000 0.265 71 P C 0.641 177.924 177.300 -0.029 0.000 1.193 71 P CA 0.650 63.735 63.100 -0.026 0.000 0.765 71 P CB 0.508 32.194 31.700 -0.024 0.000 0.823 72 G N 1.742 110.524 108.800 -0.031 0.000 2.199 72 G HA2 -0.224 3.737 3.960 0.000 0.000 0.254 72 G HA3 -0.224 3.737 3.960 0.000 0.000 0.254 72 G C 0.061 174.936 174.900 -0.041 0.000 0.982 72 G CA -0.082 44.998 45.100 -0.033 0.000 0.632 72 G HN 0.598 nan 8.290 nan 0.000 0.529 73 E N 1.254 121.427 120.200 -0.046 0.000 2.242 73 E HA 0.488 4.838 4.350 0.000 0.000 0.275 73 E C -0.363 176.194 176.600 -0.072 0.000 1.002 73 E CA -0.241 56.123 56.400 -0.059 0.000 0.841 73 E CB 0.896 30.561 29.700 -0.059 0.000 1.109 73 E HN 0.476 nan 8.360 nan 0.000 0.394 74 D N 1.646 121.993 120.400 -0.088 0.000 2.384 74 D HA 0.217 4.857 4.640 0.000 0.000 0.250 74 D C -2.189 174.031 176.300 -0.133 0.000 1.029 74 D CA -2.014 51.920 54.000 -0.111 0.000 0.990 74 D CB 0.687 41.425 40.800 -0.102 0.000 1.175 74 D HN -0.015 nan 8.370 nan 0.000 0.532 75 P HA -0.173 nan 4.420 nan 0.000 0.216 75 P C 1.574 178.753 177.300 -0.201 0.000 1.157 75 P CA 0.832 63.870 63.100 -0.104 0.000 0.880 75 P CB 0.054 31.672 31.700 -0.137 0.000 0.791 76 L N 0.225 121.332 121.223 -0.193 0.000 2.042 76 L HA -0.199 4.141 4.340 0.000 0.000 0.210 76 L C 1.978 178.607 176.870 -0.403 0.000 1.076 76 L CA 1.961 56.509 54.840 -0.487 0.000 0.749 76 L CB -1.337 40.634 42.059 -0.147 0.000 0.893 76 L HN -0.024 nan 8.230 nan 0.000 0.432 77 E N -0.456 119.607 120.200 -0.229 0.000 2.072 77 E HA -0.167 4.184 4.350 0.000 0.000 0.191 77 E C 2.184 178.681 176.600 -0.172 0.000 0.985 77 E CA 1.057 57.355 56.400 -0.170 0.000 0.801 77 E CB -0.356 29.276 29.700 -0.114 0.000 0.750 77 E HN 0.656 nan 8.360 nan 0.000 0.452 78 A N 1.571 124.288 122.820 -0.172 0.000 1.933 78 A HA -0.092 4.228 4.320 0.000 0.000 0.218 78 A C 2.397 179.883 177.584 -0.164 0.000 1.175 78 A CA 1.586 53.545 52.037 -0.130 0.000 0.628 78 A CB -0.612 18.336 19.000 -0.086 0.000 0.814 78 A HN 0.287 nan 8.150 nan 0.000 0.444 79 A N -0.104 122.535 122.820 -0.301 0.000 1.877 79 A HA -0.181 4.139 4.320 0.000 0.000 0.216 79 A C 2.279 179.718 177.584 -0.241 0.000 1.186 79 A CA 1.743 53.577 52.037 -0.339 0.000 0.620 79 A CB -0.560 17.954 19.000 -0.809 0.000 0.822 79 A HN 0.560 nan 8.150 nan 0.000 0.443 80 R N -0.286 120.064 120.500 -0.250 0.000 2.083 80 R HA -0.191 4.149 4.340 0.000 0.000 0.237 80 R C 2.438 178.674 176.300 -0.107 0.000 1.137 80 R CA 1.895 57.900 56.100 -0.159 0.000 0.951 80 R CB -0.383 29.832 30.300 -0.142 0.000 0.851 80 R HN 0.562 nan 8.270 nan 0.000 0.434 81 R N 0.224 120.663 120.500 -0.102 0.000 2.073 81 R HA -0.126 4.215 4.340 0.000 0.000 0.234 81 R C 1.995 178.262 176.300 -0.056 0.000 1.134 81 R CA 1.756 57.815 56.100 -0.068 0.000 0.952 81 R CB -0.089 30.174 30.300 -0.062 0.000 0.850 81 R HN 0.251 nan 8.270 nan 0.000 0.433 82 E N 0.733 120.897 120.200 -0.060 0.000 2.110 82 E HA -0.195 4.155 4.350 0.000 0.000 0.193 82 E C 1.967 178.541 176.600 -0.044 0.000 0.988 82 E CA 0.811 57.186 56.400 -0.042 0.000 0.804 82 E CB -0.284 29.397 29.700 -0.032 0.000 0.745 82 E HN 0.265 nan 8.360 nan 0.000 0.458 83 L N 0.865 122.053 121.223 -0.058 0.000 2.046 83 L HA -0.100 4.240 4.340 0.000 0.000 0.208 83 L C 2.167 179.013 176.870 -0.039 0.000 1.077 83 L CA 2.074 56.882 54.840 -0.055 0.000 0.747 83 L CB -0.669 41.353 42.059 -0.060 0.000 0.896 83 L HN 0.036 nan 8.230 nan 0.000 0.432 84 A N -0.958 121.840 122.820 -0.036 0.000 1.897 84 A HA -0.162 4.159 4.320 0.000 0.000 0.215 84 A C 2.152 179.726 177.584 -0.017 0.000 1.181 84 A CA 1.550 53.573 52.037 -0.023 0.000 0.620 84 A CB -0.548 18.437 19.000 -0.025 0.000 0.821 84 A HN 0.587 nan 8.150 nan 0.000 0.443 85 E N -0.222 119.966 120.200 -0.021 0.000 2.106 85 E HA -0.160 4.191 4.350 0.000 0.000 0.192 85 E C 1.832 178.425 176.600 -0.011 0.000 0.984 85 E CA 1.280 57.671 56.400 -0.014 0.000 0.806 85 E CB -0.132 29.560 29.700 -0.014 0.000 0.750 85 E HN 0.728 nan 8.360 nan 0.000 0.458 86 E N -0.311 119.878 120.200 -0.018 0.000 2.250 86 E HA -0.049 4.301 4.350 0.000 0.000 0.192 86 E C 1.729 178.314 176.600 -0.026 0.000 0.986 86 E CA 1.382 57.771 56.400 -0.019 0.000 0.849 86 E CB 0.388 30.074 29.700 -0.023 0.000 0.797 86 E HN 0.244 nan 8.360 nan 0.000 0.482 87 T N -4.152 110.384 114.554 -0.029 0.000 3.016 87 T HA 0.292 4.642 4.350 0.000 0.000 0.271 87 T C 1.400 176.107 174.700 0.010 0.000 0.968 87 T CA 0.366 62.451 62.100 -0.025 0.000 0.891 87 T CB 0.969 69.796 68.868 -0.068 0.000 1.149 87 T HN 0.178 nan 8.240 nan 0.000 0.524 88 G N 1.657 110.461 108.800 0.007 0.000 2.160 88 G HA2 -0.184 3.776 3.960 0.000 0.000 0.251 88 G HA3 -0.184 3.776 3.960 0.000 0.000 0.251 88 G C -0.182 174.734 174.900 0.026 0.000 1.008 88 G CA 0.552 45.663 45.100 0.017 0.000 0.724 88 G HN 0.690 nan 8.290 nan 0.000 0.514 89 L N 0.054 121.290 121.223 0.022 0.000 2.303 89 L HA 0.860 5.200 4.340 0.000 0.000 0.266 89 L C 0.562 177.439 176.870 0.012 0.000 1.011 89 L CA -0.502 54.358 54.840 0.034 0.000 0.818 89 L CB 2.273 44.371 42.059 0.064 0.000 1.326 89 L HN 0.401 nan 8.230 nan 0.000 0.435 90 S N -0.492 115.218 115.700 0.016 0.000 2.595 90 S HA 0.996 5.466 4.470 0.000 0.000 0.281 90 S C -0.560 174.046 174.600 0.010 0.000 1.117 90 S CA -0.345 57.855 58.200 -0.000 0.000 0.873 90 S CB 2.482 65.679 63.200 -0.005 0.000 1.108 90 S HN 0.997 nan 8.310 nan 0.000 0.477 91 G N 0.079 108.878 108.800 -0.001 0.000 2.488 91 G HA2 0.494 4.455 3.960 0.000 0.000 0.301 91 G HA3 0.494 4.455 3.960 0.000 0.000 0.301 91 G C -2.307 172.594 174.900 0.002 0.000 1.339 91 G CA -0.801 44.306 45.100 0.011 0.000 0.803 91 G HN 0.639 nan 8.290 nan 0.000 0.482 92 D N 1.183 121.591 120.400 0.013 0.000 2.316 92 D HA 0.376 5.017 4.640 0.000 0.000 0.245 92 D C 0.114 176.428 176.300 0.024 0.000 1.171 92 D CA 0.248 54.256 54.000 0.014 0.000 0.856 92 D CB 1.702 42.513 40.800 0.019 0.000 1.090 92 D HN 0.177 nan 8.370 nan 0.000 0.476 93 L N 1.836 123.072 121.223 0.022 0.000 2.307 93 L HA 0.409 4.749 4.340 0.000 0.000 0.282 93 L C 0.522 177.473 176.870 0.135 0.000 1.051 93 L CA -0.316 54.562 54.840 0.064 0.000 0.804 93 L CB 1.413 43.466 42.059 -0.011 0.000 1.197 93 L HN 0.135 nan 8.230 nan 0.000 0.431 94 T N 1.009 115.668 114.554 0.176 0.000 2.879 94 T HA 0.237 4.587 4.350 0.000 0.000 0.290 94 T C -0.874 173.878 174.700 0.086 0.000 0.993 94 T CA -0.456 61.722 62.100 0.130 0.000 0.975 94 T CB 0.957 69.836 68.868 0.019 0.000 0.981 94 T HN 0.268 nan 8.240 nan 0.000 0.439 95 Y N 3.804 124.042 120.300 -0.103 0.000 2.526 95 Y HA 0.281 4.831 4.550 0.000 0.000 0.330 95 Y C 0.333 175.928 175.900 -0.509 0.000 1.156 95 Y CA -0.303 57.457 58.100 -0.567 0.000 1.419 95 Y CB 0.251 38.446 38.460 -0.442 0.000 1.250 95 Y HN 0.660 nan 8.280 nan 0.000 0.540 96 L N 5.656 126.012 121.223 -1.445 0.000 2.488 96 L HA 0.300 4.641 4.340 0.000 0.000 0.186 96 L C -0.529 175.456 176.870 -1.474 0.000 1.124 96 L CA 0.170 54.152 54.840 -1.431 0.000 0.838 96 L CB 0.060 40.988 42.059 -1.884 0.000 1.107 96 L HN 0.677 nan 8.230 nan 0.000 0.494 97 F N -2.794 116.475 119.950 -1.135 0.000 2.978 97 F HA 0.541 5.068 4.527 0.000 0.000 0.324 97 F C -0.770 174.797 175.800 -0.388 0.000 1.157 97 F CA -1.123 56.476 58.000 -0.668 0.000 0.879 97 F CB 1.051 39.875 39.000 -0.293 0.000 1.364 97 F HN -0.160 nan 8.300 nan 0.000 0.465 98 S N -0.069 115.734 115.700 0.171 0.000 2.627 98 S HA 0.911 5.381 4.470 0.000 0.000 0.283 98 S C -1.669 172.924 174.600 -0.011 0.000 1.127 98 S CA -0.674 57.506 58.200 -0.033 0.000 0.863 98 S CB 2.499 65.532 63.200 -0.277 0.000 1.121 98 S HN 1.667 nan 8.310 nan 0.000 0.479 99 Y N -1.833 118.292 120.300 -0.291 0.000 2.592 99 Y HA 0.746 5.297 4.550 0.000 0.000 0.334 99 Y C -2.034 173.662 175.900 -0.341 0.000 1.136 99 Y CA -1.887 56.062 58.100 -0.252 0.000 1.042 99 Y CB 0.450 38.834 38.460 -0.127 0.000 1.325 99 Y HN 0.582 nan 8.280 nan 0.000 0.457 100 F N 3.016 122.980 119.950 0.024 0.000 2.411 100 F HA 0.344 4.871 4.527 0.000 0.000 0.355 100 F C 1.551 177.400 175.800 0.082 0.000 1.117 100 F CA -0.361 57.606 58.000 -0.056 0.000 1.139 100 F CB 1.800 40.775 39.000 -0.043 0.000 1.120 100 F HN 0.668 nan 8.300 nan 0.000 0.493 101 V N 0.363 120.360 119.914 0.139 0.000 2.469 101 V HA -0.148 3.972 4.120 0.000 0.000 0.251 101 V C 0.744 176.928 176.094 0.151 0.000 1.064 101 V CA 1.930 64.355 62.300 0.208 0.000 1.066 101 V CB -0.302 31.554 31.823 0.055 0.000 0.667 101 V HN 0.704 nan 8.190 nan 0.000 0.461 102 S N 0.635 116.371 115.700 0.061 0.000 2.769 102 S HA 0.365 4.835 4.470 0.000 0.000 0.150 102 S C -1.750 172.818 174.600 -0.052 0.000 1.034 102 S CA -0.111 58.118 58.200 0.048 0.000 1.096 102 S CB 1.170 64.436 63.200 0.110 0.000 1.567 102 S HN 0.440 nan 8.310 nan 0.000 0.435 103 P HA 0.020 nan 4.420 nan 0.000 0.226 103 P C 1.443 178.711 177.300 -0.053 0.000 1.146 103 P CA 0.917 63.953 63.100 -0.105 0.000 0.773 103 P CB -0.284 31.336 31.700 -0.133 0.000 0.772 104 G N -0.729 108.108 108.800 0.061 0.000 2.534 104 G HA2 -0.112 3.848 3.960 0.000 0.000 0.217 104 G HA3 -0.112 3.848 3.960 0.000 0.000 0.217 104 G C 0.942 175.996 174.900 0.256 0.000 1.128 104 G CA 0.532 45.722 45.100 0.150 0.000 0.784 104 G HN 0.464 nan 8.290 nan 0.000 0.542 105 F N -1.919 118.056 119.950 0.041 0.000 2.953 105 F HA 0.425 4.952 4.527 0.000 0.000 0.382 105 F C -0.231 175.596 175.800 0.046 0.000 0.965 105 F CA 0.167 58.198 58.000 0.052 0.000 1.081 105 F CB 0.693 39.726 39.000 0.055 0.000 1.132 105 F HN -0.036 nan 8.300 nan 0.000 0.567 106 T N 0.950 115.080 114.554 -0.705 0.000 2.906 106 T HA 0.343 4.694 4.350 0.000 0.000 0.295 106 T C -0.443 174.104 174.700 -0.255 0.000 1.075 106 T CA 0.070 61.844 62.100 -0.542 0.000 1.005 106 T CB 1.583 69.934 68.868 -0.862 0.000 1.136 106 T HN 0.294 nan 8.240 nan 0.000 0.498 107 D N 1.380 121.722 120.400 -0.097 0.000 2.342 107 D HA 0.076 4.716 4.640 0.000 0.000 0.221 107 D C 0.473 176.868 176.300 0.157 0.000 1.101 107 D CA -0.244 53.773 54.000 0.029 0.000 0.837 107 D CB -0.114 40.714 40.800 0.045 0.000 0.938 107 D HN 0.683 nan 8.370 nan 0.000 0.508 108 E N 1.331 121.545 120.200 0.022 0.000 2.493 108 E HA -0.037 4.314 4.350 0.000 0.000 0.255 108 E C -0.454 176.118 176.600 -0.047 0.000 0.999 108 E CA 0.082 56.456 56.400 -0.043 0.000 0.934 108 E CB 0.465 29.963 29.700 -0.338 0.000 0.940 108 E HN 0.061 nan 8.360 nan 0.000 0.473 109 K N 3.195 123.510 120.400 -0.142 0.000 2.292 109 K HA 0.295 4.616 4.320 0.000 0.000 0.257 109 K C -1.379 174.930 176.600 -0.484 0.000 0.940 109 K CA -0.589 55.402 56.287 -0.493 0.000 0.811 109 K CB 1.681 33.812 32.500 -0.616 0.000 1.120 109 K HN 0.380 nan 8.250 nan 0.000 0.428 110 T N 3.315 117.407 114.554 -0.770 0.000 2.779 110 T HA 0.279 4.629 4.350 0.000 0.000 0.280 110 T C -1.151 173.224 174.700 -0.541 0.000 0.987 110 T CA -0.608 61.123 62.100 -0.616 0.000 0.966 110 T CB 0.498 68.827 68.868 -0.899 0.000 0.933 110 T HN 0.498 nan 8.240 nan 0.000 0.442 111 H N 0.974 120.001 119.070 -0.072 0.000 2.556 111 H HA 0.516 5.072 4.556 0.000 0.000 0.310 111 H C -0.253 175.119 175.328 0.074 0.000 1.057 111 H CA -0.491 55.596 56.048 0.065 0.000 1.264 111 H CB 0.658 30.538 29.762 0.197 0.000 1.404 111 H HN 0.292 nan 8.280 nan 0.000 0.462 112 V N 4.998 124.881 119.914 -0.052 0.000 2.427 112 V HA 0.302 4.422 4.120 0.000 0.000 0.286 112 V C -0.355 175.404 176.094 -0.559 0.000 1.034 112 V CA -0.529 61.681 62.300 -0.150 0.000 0.893 112 V CB 0.244 32.006 31.823 -0.102 0.000 0.982 112 V HN 0.519 nan 8.190 nan 0.000 0.452 113 F N 3.825 123.649 119.950 -0.210 0.000 2.579 113 F HA 0.712 5.240 4.527 0.001 0.000 0.324 113 F C -0.250 175.393 175.800 -0.263 0.000 1.058 113 F CA -0.975 56.893 58.000 -0.221 0.000 0.944 113 F CB 1.855 40.809 39.000 -0.077 0.000 1.245 113 F HN 0.315 nan 8.300 nan 0.000 0.477 114 L N 2.101 123.287 121.223 -0.061 0.000 2.317 114 L HA 0.870 5.210 4.340 0.000 0.000 0.281 114 L C -0.795 176.088 176.870 0.023 0.000 1.024 114 L CA -0.470 54.323 54.840 -0.079 0.000 0.810 114 L CB 1.203 43.191 42.059 -0.119 0.000 1.240 114 L HN 0.665 nan 8.230 nan 0.000 0.427 115 A N 4.553 127.388 122.820 0.025 0.000 2.318 115 A HA 0.793 5.113 4.320 0.000 0.000 0.317 115 A C -0.705 176.910 177.584 0.051 0.000 1.159 115 A CA -0.511 51.547 52.037 0.034 0.000 0.799 115 A CB 0.676 19.687 19.000 0.018 0.000 1.194 115 A HN 0.804 nan 8.150 nan 0.000 0.479 116 E N 1.222 121.451 120.200 0.048 0.000 2.378 116 E HA 0.420 4.771 4.350 0.000 0.000 0.265 116 E C -0.769 175.859 176.600 0.046 0.000 0.932 116 E CA -1.266 55.167 56.400 0.055 0.000 0.795 116 E CB 1.049 30.778 29.700 0.049 0.000 1.296 116 E HN 0.642 nan 8.360 nan 0.000 0.438 117 N N 1.039 119.767 118.700 0.045 0.000 2.696 117 N HA -0.197 4.543 4.740 0.000 0.000 0.256 117 N C -0.849 174.685 175.510 0.039 0.000 1.031 117 N CA 0.628 53.699 53.050 0.035 0.000 0.730 117 N CB -1.390 37.112 38.487 0.025 0.000 0.894 117 N HN 0.448 nan 8.380 nan 0.000 0.544 118 L N 0.235 121.494 121.223 0.059 0.000 2.453 118 L HA 0.098 4.438 4.340 0.000 0.000 0.272 118 L C 1.151 178.055 176.870 0.056 0.000 1.182 118 L CA 0.447 55.331 54.840 0.073 0.000 0.858 118 L CB 0.358 42.499 42.059 0.136 0.000 1.120 118 L HN 0.233 nan 8.230 nan 0.000 0.474 119 K N 1.960 122.389 120.400 0.048 0.000 2.464 119 K HA 0.456 4.777 4.320 0.000 0.000 0.253 119 K C -1.128 175.497 176.600 0.041 0.000 0.933 119 K CA -0.931 55.378 56.287 0.037 0.000 0.801 119 K CB 2.244 34.757 32.500 0.022 0.000 1.271 119 K HN 0.387 nan 8.250 nan 0.000 0.430 120 E N 2.029 122.253 120.200 0.041 0.000 2.223 120 E HA 0.062 4.412 4.350 0.000 0.000 0.282 120 E C 0.428 177.043 176.600 0.026 0.000 1.046 120 E CA -0.578 55.847 56.400 0.042 0.000 0.857 120 E CB 0.994 30.721 29.700 0.045 0.000 1.055 120 E HN 0.576 nan 8.360 nan 0.000 0.409 121 V N 1.065 120.992 119.914 0.022 0.000 3.661 121 V HA 0.272 4.392 4.120 0.000 0.000 0.271 121 V C 0.124 176.224 176.094 0.011 0.000 1.315 121 V CA 0.440 62.747 62.300 0.012 0.000 1.072 121 V CB -0.785 31.042 31.823 0.005 0.000 0.830 121 V HN 0.721 nan 8.190 nan 0.000 0.443 132 E N 3.424 123.633 120.200 0.016 0.000 2.167 132 E HA 0.420 4.771 4.350 0.000 0.000 0.284 132 E C -0.911 175.693 176.600 0.007 0.000 1.016 132 E CA -0.090 56.321 56.400 0.017 0.000 0.817 132 E CB 1.586 31.300 29.700 0.023 0.000 1.080 132 E HN 0.049 nan 8.360 nan 0.000 0.397 133 V N 5.384 125.298 119.914 0.000 0.000 2.432 133 V HA 0.123 4.244 4.120 0.000 0.000 0.271 133 V C -0.139 175.949 176.094 -0.011 0.000 1.046 133 V CA -0.409 61.863 62.300 -0.048 0.000 0.945 133 V CB 1.344 33.136 31.823 -0.052 0.000 0.992 133 V HN 0.507 nan 8.190 nan 0.000 0.471 134 V N 5.298 125.197 119.914 -0.026 0.000 2.276 134 V HA 0.293 4.413 4.120 0.000 0.000 0.268 134 V C -0.557 175.626 176.094 0.149 0.000 1.032 134 V CA -0.813 61.538 62.300 0.086 0.000 0.810 134 V CB 0.662 32.552 31.823 0.112 0.000 1.060 134 V HN 0.888 nan 8.190 nan 0.000 0.446 135 W N 5.316 126.696 121.300 0.134 0.000 2.304 135 W HA 0.614 5.274 4.660 0.000 0.000 0.313 135 W C 0.180 176.796 176.519 0.162 0.000 1.323 135 W CA 0.001 57.420 57.345 0.124 0.000 1.223 135 W CB 0.825 30.321 29.460 0.060 0.000 1.237 135 W HN 0.396 nan 8.180 nan 0.000 0.535 136 M N 3.523 123.422 119.600 0.499 0.000 2.413 136 M HA 0.382 4.862 4.480 0.000 0.000 0.287 136 M C -0.609 175.893 176.300 0.337 0.000 1.186 136 M CA -0.816 54.702 55.300 0.364 0.000 0.927 136 M CB 1.581 34.350 32.600 0.282 0.000 1.715 136 M HN 0.382 nan 8.290 nan 0.000 0.478 137 R N 3.954 124.562 120.500 0.180 0.000 2.522 137 R HA 0.120 4.460 4.340 0.000 0.000 0.284 137 R C -1.996 174.363 176.300 0.099 0.000 1.032 137 R CA -1.085 55.059 56.100 0.072 0.000 1.049 137 R CB 0.086 30.415 30.300 0.047 0.000 0.956 137 R HN 0.394 nan 8.270 nan 0.000 0.422 138 P HA -0.181 nan 4.420 nan 0.000 0.218 138 P C 0.316 177.757 177.300 0.234 0.000 1.148 138 P CA 1.231 64.379 63.100 0.080 0.000 0.822 138 P CB 0.314 31.775 31.700 -0.399 0.000 0.784 139 E N -0.599 119.700 120.200 0.164 0.000 2.110 139 E HA -0.181 4.170 4.350 0.000 0.000 0.193 139 E C 2.007 178.725 176.600 0.196 0.000 0.988 139 E CA 0.968 57.537 56.400 0.281 0.000 0.804 139 E CB -0.586 29.248 29.700 0.223 0.000 0.745 139 E HN 0.265 nan 8.360 nan 0.000 0.458 140 E N 0.059 120.340 120.200 0.135 0.000 2.107 140 E HA -0.044 4.306 4.350 0.000 0.000 0.191 140 E C 2.047 178.687 176.600 0.067 0.000 0.982 140 E CA 0.932 57.386 56.400 0.089 0.000 0.809 140 E CB -0.174 29.566 29.700 0.067 0.000 0.756 140 E HN 0.256 nan 8.360 nan 0.000 0.459 141 A N 1.230 124.097 122.820 0.078 0.000 1.902 141 A HA -0.169 4.152 4.320 0.000 0.000 0.217 141 A C 2.231 179.900 177.584 0.141 0.000 1.181 141 A CA 1.235 53.269 52.037 -0.005 0.000 0.623 141 A CB -0.572 18.374 19.000 -0.091 0.000 0.818 141 A HN 0.247 nan 8.150 nan 0.000 0.443 142 L N 0.092 121.490 121.223 0.292 0.000 2.056 142 L HA -0.125 4.215 4.340 0.000 0.000 0.207 142 L C 2.290 179.275 176.870 0.191 0.000 1.078 142 L CA 2.667 57.703 54.840 0.328 0.000 0.749 142 L CB -0.650 41.565 42.059 0.261 0.000 0.901 142 L HN 0.620 nan 8.230 nan 0.000 0.433 143 E N -0.658 119.617 120.200 0.125 0.000 2.051 143 E HA -0.252 4.098 4.350 0.000 0.000 0.192 143 E C 2.309 178.922 176.600 0.023 0.000 0.991 143 E CA 1.191 57.632 56.400 0.068 0.000 0.799 143 E CB -0.089 29.647 29.700 0.060 0.000 0.748 143 E HN 0.469 nan 8.360 nan 0.000 0.449 144 R N -0.403 120.096 120.500 -0.002 0.000 2.081 144 R HA -0.159 4.181 4.340 0.000 0.000 0.235 144 R C 2.672 178.918 176.300 -0.089 0.000 1.131 144 R CA 1.517 57.583 56.100 -0.056 0.000 0.960 144 R CB -0.657 29.588 30.300 -0.092 0.000 0.856 144 R HN 0.449 nan 8.270 nan 0.000 0.436 145 H N 1.341 120.285 119.070 -0.209 0.000 2.353 145 H HA -0.102 4.454 4.556 0.000 0.000 0.300 145 H C 1.716 176.982 175.328 -0.104 0.000 1.090 145 H CA 1.651 57.541 56.048 -0.264 0.000 1.327 145 H CB 0.273 29.780 29.762 -0.425 0.000 1.383 145 H HN 0.292 nan 8.280 nan 0.000 0.508 146 Q N 0.209 119.956 119.800 -0.088 0.000 2.226 146 Q HA -0.107 4.233 4.340 0.000 0.000 0.204 146 Q C 2.207 178.129 176.000 -0.129 0.000 0.975 146 Q CA 1.007 56.747 55.803 -0.105 0.000 0.866 146 Q CB 0.026 28.766 28.738 0.004 0.000 0.915 146 Q HN 0.426 nan 8.270 nan 0.000 0.440 147 R N -0.628 119.807 120.500 -0.107 0.000 2.313 147 R HA 0.052 4.392 4.340 0.000 0.000 0.199 147 R C 0.944 177.174 176.300 -0.116 0.000 0.958 147 R CA 0.533 56.579 56.100 -0.089 0.000 1.047 147 R CB 0.336 30.601 30.300 -0.059 0.000 0.955 147 R HN 0.374 nan 8.270 nan 0.000 0.481 148 G N 1.184 109.874 108.800 -0.183 0.000 2.143 148 G HA2 -0.298 3.662 3.960 0.000 0.000 0.248 148 G HA3 -0.298 3.662 3.960 0.000 0.000 0.248 148 G C 0.673 175.495 174.900 -0.131 0.000 0.991 148 G CA 0.484 45.476 45.100 -0.180 0.000 0.689 148 G HN 0.402 nan 8.290 nan 0.000 0.522 149 E N -0.629 119.497 120.200 -0.123 0.000 2.230 149 E HA 0.227 4.577 4.350 0.000 0.000 0.192 149 E C 0.795 177.330 176.600 -0.108 0.000 0.987 149 E CA 1.272 57.614 56.400 -0.096 0.000 0.841 149 E CB 0.278 29.929 29.700 -0.082 0.000 0.783 149 E HN 0.717 nan 8.360 nan 0.000 0.481 150 V N 0.940 120.768 119.914 -0.144 0.000 3.049 150 V HA 0.276 4.396 4.120 0.000 0.000 0.309 150 V C -1.409 174.597 176.094 -0.147 0.000 1.148 150 V CA -0.764 61.437 62.300 -0.166 0.000 0.990 150 V CB 2.200 33.877 31.823 -0.244 0.000 1.039 150 V HN -0.030 nan 8.190 nan 0.000 0.430 151 E N 2.932 123.059 120.200 -0.121 0.000 2.232 151 E HA 0.523 4.873 4.350 0.000 0.000 0.265 151 E C -1.387 175.111 176.600 -0.171 0.000 1.001 151 E CA -0.245 56.135 56.400 -0.034 0.000 0.870 151 E CB 2.062 31.777 29.700 0.026 0.000 1.175 151 E HN 0.561 nan 8.360 nan 0.000 0.407 152 F N 0.287 120.209 119.950 -0.047 0.000 2.507 152 F HA 0.258 4.785 4.527 0.000 0.000 0.327 152 F C 0.950 176.733 175.800 -0.029 0.000 1.068 152 F CA -0.787 57.148 58.000 -0.109 0.000 0.965 152 F CB 1.761 40.602 39.000 -0.266 0.000 1.192 152 F HN 0.316 nan 8.300 nan 0.000 0.476 153 S N 1.228 117.080 115.700 0.252 0.000 2.713 153 S HA 0.618 5.088 4.470 0.000 0.000 0.283 153 S C 0.755 175.421 174.600 0.111 0.000 1.161 153 S CA -0.294 58.001 58.200 0.158 0.000 0.999 153 S CB 1.574 64.864 63.200 0.149 0.000 1.039 153 S HN 0.802 nan 8.310 nan 0.000 0.548 154 A N 1.373 124.246 122.820 0.088 0.000 1.908 154 A HA -0.085 4.235 4.320 0.000 0.000 0.218 154 A C 2.391 179.975 177.584 0.001 0.000 1.181 154 A CA 2.450 54.494 52.037 0.012 0.000 0.627 154 A CB -2.126 16.915 19.000 0.067 0.000 0.818 154 A HN 1.203 nan 8.150 nan 0.000 0.445 155 T N -2.587 112.039 114.554 0.120 0.000 2.788 155 T HA -0.001 4.349 4.350 0.000 0.000 0.268 155 T C 1.894 176.648 174.700 0.089 0.000 1.044 155 T CA 1.679 63.861 62.100 0.136 0.000 1.139 155 T CB -0.976 67.991 68.868 0.165 0.000 0.867 155 T HN 0.447 nan 8.240 nan 0.000 0.454 156 G N 1.441 110.311 108.800 0.116 0.000 2.404 156 G HA2 -0.055 3.905 3.960 0.000 0.000 0.215 156 G HA3 -0.055 3.905 3.960 0.000 0.000 0.215 156 G C 1.461 176.270 174.900 -0.152 0.000 1.174 156 G CA 0.879 46.088 45.100 0.182 0.000 0.780 156 G HN 0.474 nan 8.290 nan 0.000 0.537 157 L N 0.825 121.786 121.223 -0.438 0.000 2.046 157 L HA 0.034 4.374 4.340 0.000 0.000 0.208 157 L C 2.884 179.576 176.870 -0.297 0.000 1.077 157 L CA 1.345 55.766 54.840 -0.698 0.000 0.747 157 L CB -0.536 41.195 42.059 -0.547 0.000 0.896 157 L HN 0.073 nan 8.230 nan 0.000 0.432 158 V N 0.162 119.978 119.914 -0.164 0.000 2.343 158 V HA -0.232 3.888 4.120 0.000 0.000 0.247 158 V C 2.601 178.754 176.094 0.099 0.000 1.051 158 V CA 1.815 64.082 62.300 -0.055 0.000 1.036 158 V CB -1.535 30.250 31.823 -0.064 0.000 0.654 158 V HN 0.647 nan 8.190 nan 0.000 0.451 159 G N -0.376 108.476 108.800 0.087 0.000 2.421 159 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 159 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 159 G C 1.689 176.723 174.900 0.223 0.000 1.171 159 G CA 1.236 46.422 45.100 0.143 0.000 0.775 159 G HN 0.375 nan 8.290 nan 0.000 0.543 160 V N 1.006 121.021 119.914 0.168 0.000 2.295 160 V HA -0.142 3.979 4.120 0.000 0.000 0.246 160 V C 2.934 179.245 176.094 0.361 0.000 1.049 160 V CA 1.598 64.060 62.300 0.269 0.000 1.024 160 V CB -0.446 31.439 31.823 0.103 0.000 0.648 160 V HN 0.344 nan 8.190 nan 0.000 0.447 161 L N -1.524 119.799 121.223 0.166 0.000 2.093 161 L HA -0.186 4.155 4.340 0.000 0.000 0.208 161 L C 2.485 179.458 176.870 0.171 0.000 1.085 161 L CA 1.818 56.734 54.840 0.127 0.000 0.755 161 L CB -0.711 41.346 42.059 -0.005 0.000 0.904 161 L HN 0.390 nan 8.230 nan 0.000 0.435 162 Y N -0.003 120.396 120.300 0.166 0.000 2.145 162 Y HA -0.371 4.179 4.550 0.000 0.000 0.286 162 Y C 2.712 178.746 175.900 0.224 0.000 1.145 162 Y CA 1.751 60.008 58.100 0.262 0.000 1.148 162 Y CB -0.546 38.118 38.460 0.340 0.000 0.981 162 Y HN 0.168 nan 8.280 nan 0.000 0.507 163 Y N 0.091 120.471 120.300 0.133 0.000 2.097 163 Y HA -0.332 4.218 4.550 0.001 0.000 0.282 163 Y C 2.633 178.449 175.900 -0.140 0.000 1.152 163 Y CA 2.464 60.559 58.100 -0.008 0.000 1.136 163 Y CB -1.011 37.451 38.460 0.004 0.000 0.975 163 Y HN 0.233 nan 8.280 nan 0.000 0.498 164 H N -0.477 118.502 119.070 -0.150 0.000 2.421 164 H HA -0.085 4.471 4.556 0.000 0.000 0.298 164 H C 2.225 177.308 175.328 -0.410 0.000 1.087 164 H CA 1.214 57.092 56.048 -0.284 0.000 1.330 164 H CB -0.264 29.467 29.762 -0.051 0.000 1.388 164 H HN 0.559 nan 8.280 nan 0.000 0.526 165 A N 0.089 122.670 122.820 -0.399 0.000 1.903 165 A HA 0.004 4.324 4.320 0.000 0.000 0.213 165 A C 1.503 178.446 177.584 -1.068 0.000 1.185 165 A CA 0.878 52.426 52.037 -0.815 0.000 0.628 165 A CB -0.251 18.073 19.000 -1.126 0.000 0.830 165 A HN 0.275 nan 8.150 nan 0.000 0.446 166 F N -1.938 117.744 119.950 -0.446 0.000 2.817 166 F HA 0.359 4.886 4.527 0.000 0.000 0.333 166 F C 0.989 176.580 175.800 -0.348 0.000 1.085 166 F CA -0.097 57.655 58.000 -0.412 0.000 1.170 166 F CB 0.602 39.287 39.000 -0.525 0.000 1.066 166 F HN -0.040 nan 8.300 nan 0.000 0.564 167 L N -0.076 120.980 121.223 -0.278 0.000 2.728 167 L HA 0.317 4.657 4.340 0.000 0.000 0.238 167 L C 0.875 177.573 176.870 -0.287 0.000 1.143 167 L CA 0.062 54.792 54.840 -0.184 0.000 0.937 167 L CB -0.019 42.047 42.059 0.010 0.000 1.225 167 L HN -0.024 nan 8.230 nan 0.000 0.507 168 R N 0.000 120.257 120.500 -0.405 0.000 2.786 168 R HA 0.000 4.340 4.340 0.000 0.000 0.208 168 R CA 0.000 55.910 56.100 -0.317 0.000 0.921 168 R CB 0.000 30.071 30.300 -0.381 0.000 0.687 168 R HN 0.000 nan 8.270 nan 0.000 0.535