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 1e3r_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNLPTAQEVQ GLMARYIELV DVGDIEAIVQ MYADDATVEN PFGQPPIHGR DATA SEQUENCE EQIAAFYRQG LGXXKVRACL TGPVRASHNG CGAMPFRVEM VWNGQPCALD DATA SEQUENCE VIDVMRFDEH GRIQTMQAYW SEVNLSV 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 0.000 176.269 176.300 -0.052 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 N N 1.312 119.977 118.700 -0.060 0.000 3.630 2 N HA 0.559 5.299 4.740 0.001 0.000 0.345 2 N C -1.434 174.037 175.510 -0.065 0.000 1.621 2 N CA -0.574 52.433 53.050 -0.071 0.000 0.678 2 N CB 0.348 38.807 38.487 -0.046 0.000 2.628 2 N HN 0.687 nan 8.380 nan 0.000 0.616 3 L N 2.358 123.556 121.223 -0.042 0.000 2.455 3 L HA 0.226 4.567 4.340 0.001 0.000 0.272 3 L C -1.992 174.853 176.870 -0.042 0.000 1.174 3 L CA -1.142 53.687 54.840 -0.019 0.000 0.869 3 L CB -0.003 42.059 42.059 0.005 0.000 1.130 3 L HN 0.214 nan 8.230 nan 0.000 0.474 4 P HA -0.011 nan 4.420 nan 0.000 0.265 4 P C -0.149 177.082 177.300 -0.115 0.000 1.187 4 P CA -0.145 62.875 63.100 -0.133 0.000 0.766 4 P CB 0.417 31.949 31.700 -0.280 0.000 0.820 5 T N -0.416 114.062 114.554 -0.126 0.000 2.754 5 T HA 0.367 4.717 4.350 0.001 0.000 0.286 5 T C 1.475 176.086 174.700 -0.149 0.000 0.997 5 T CA 0.006 62.024 62.100 -0.136 0.000 0.982 5 T CB 0.380 69.165 68.868 -0.137 0.000 1.027 5 T HN 0.305 nan 8.240 nan 0.000 0.529 6 A N 0.457 123.163 122.820 -0.191 0.000 1.873 6 A HA -0.185 4.136 4.320 0.001 0.000 0.218 6 A C 2.482 180.002 177.584 -0.107 0.000 1.193 6 A CA 2.156 54.108 52.037 -0.141 0.000 0.629 6 A CB -1.349 17.527 19.000 -0.207 0.000 0.826 6 A HN 0.941 nan 8.150 nan 0.000 0.447 7 Q N -0.853 118.878 119.800 -0.115 0.000 2.224 7 Q HA -0.157 4.184 4.340 0.001 0.000 0.203 7 Q C 1.933 177.868 176.000 -0.108 0.000 0.970 7 Q CA 1.395 57.143 55.803 -0.091 0.000 0.865 7 Q CB -0.101 28.589 28.738 -0.080 0.000 0.922 7 Q HN 0.786 nan 8.270 nan 0.000 0.445 8 E N -0.331 119.785 120.200 -0.139 0.000 2.152 8 E HA -0.115 4.236 4.350 0.001 0.000 0.192 8 E C 2.015 178.457 176.600 -0.263 0.000 0.983 8 E CA 0.929 57.220 56.400 -0.181 0.000 0.818 8 E CB 0.180 29.767 29.700 -0.188 0.000 0.758 8 E HN 0.134 nan 8.360 nan 0.000 0.467 9 V N 1.746 121.506 119.914 -0.257 0.000 2.358 9 V HA -0.271 3.850 4.120 0.001 0.000 0.246 9 V C 2.283 178.292 176.094 -0.142 0.000 1.047 9 V CA 1.735 63.859 62.300 -0.294 0.000 1.035 9 V CB -0.494 31.260 31.823 -0.115 0.000 0.658 9 V HN 0.249 nan 8.190 nan 0.000 0.452 10 Q N 0.036 119.789 119.800 -0.079 0.000 2.096 10 Q HA -0.169 4.171 4.340 0.001 0.000 0.204 10 Q C 2.374 178.351 176.000 -0.038 0.000 0.982 10 Q CA 1.807 57.592 55.803 -0.030 0.000 0.850 10 Q CB -0.566 28.158 28.738 -0.024 0.000 0.901 10 Q HN 0.724 nan 8.270 nan 0.000 0.422 11 G N 0.983 109.738 108.800 -0.075 0.000 2.414 11 G HA2 -0.215 3.745 3.960 0.001 0.000 0.215 11 G HA3 -0.215 3.745 3.960 0.001 0.000 0.215 11 G C 1.426 176.287 174.900 -0.064 0.000 1.188 11 G CA 0.436 45.496 45.100 -0.066 0.000 0.783 11 G HN 0.162 nan 8.290 nan 0.000 0.537 12 L N -0.243 120.897 121.223 -0.139 0.000 2.042 12 L HA -0.077 4.263 4.340 0.001 0.000 0.210 12 L C 3.100 180.011 176.870 0.068 0.000 1.076 12 L CA 1.155 55.926 54.840 -0.115 0.000 0.749 12 L CB -0.252 41.534 42.059 -0.456 0.000 0.893 12 L HN 0.252 nan 8.230 nan 0.000 0.432 13 M N -1.288 118.366 119.600 0.090 0.000 2.229 13 M HA -0.150 4.330 4.480 0.001 0.000 0.264 13 M C 2.391 178.770 176.300 0.131 0.000 1.063 13 M CA 1.594 56.988 55.300 0.156 0.000 1.114 13 M CB -0.311 32.371 32.600 0.138 0.000 1.387 13 M HN 0.312 nan 8.290 nan 0.000 0.420 14 A N 0.394 123.257 122.820 0.072 0.000 1.897 14 A HA -0.177 4.144 4.320 0.001 0.000 0.215 14 A C 2.034 179.642 177.584 0.039 0.000 1.181 14 A CA 1.759 53.825 52.037 0.048 0.000 0.620 14 A CB -0.583 18.431 19.000 0.023 0.000 0.821 14 A HN 0.452 nan 8.150 nan 0.000 0.443 15 R N -1.309 119.215 120.500 0.040 0.000 2.091 15 R HA -0.220 4.120 4.340 0.001 0.000 0.238 15 R C 1.997 178.312 176.300 0.024 0.000 1.136 15 R CA 2.196 58.309 56.100 0.021 0.000 0.959 15 R CB -0.897 29.414 30.300 0.018 0.000 0.856 15 R HN 0.580 nan 8.270 nan 0.000 0.437 16 Y N 0.296 120.565 120.300 -0.051 0.000 2.207 16 Y HA -0.179 4.371 4.550 0.000 0.000 0.287 16 Y C 1.744 177.577 175.900 -0.112 0.000 1.156 16 Y CA 1.645 59.696 58.100 -0.082 0.000 1.182 16 Y CB -0.018 38.396 38.460 -0.077 0.000 0.979 16 Y HN 0.074 nan 8.280 nan 0.000 0.521 17 I N 0.720 121.232 120.570 -0.097 0.000 2.353 17 I HA -0.187 3.983 4.170 0.001 0.000 0.248 17 I C 2.315 178.312 176.117 -0.200 0.000 1.119 17 I CA 1.736 62.902 61.300 -0.224 0.000 1.417 17 I CB -1.227 36.703 38.000 -0.117 0.000 1.078 17 I HN 0.368 nan 8.210 nan 0.000 0.421 18 E N 1.626 121.752 120.200 -0.123 0.000 2.150 18 E HA -0.171 4.179 4.350 0.001 0.000 0.193 18 E C 2.171 178.695 176.600 -0.127 0.000 0.985 18 E CA 1.283 57.626 56.400 -0.096 0.000 0.814 18 E CB -0.439 29.227 29.700 -0.056 0.000 0.752 18 E HN 0.472 nan 8.360 nan 0.000 0.466 19 L N -0.321 120.795 121.223 -0.178 0.000 2.156 19 L HA -0.068 4.273 4.340 0.001 0.000 0.208 19 L C 2.347 179.080 176.870 -0.229 0.000 1.095 19 L CA 0.638 55.365 54.840 -0.188 0.000 0.770 19 L CB -0.221 41.711 42.059 -0.212 0.000 0.914 19 L HN 0.092 nan 8.230 nan 0.000 0.439 20 V N -0.305 119.411 119.914 -0.331 0.000 2.488 20 V HA -0.248 3.872 4.120 0.001 0.000 0.246 20 V C 2.097 178.105 176.094 -0.144 0.000 1.046 20 V CA 1.869 64.002 62.300 -0.278 0.000 1.053 20 V CB -0.300 31.287 31.823 -0.393 0.000 0.679 20 V HN 0.433 nan 8.190 nan 0.000 0.458 21 D N 0.655 120.976 120.400 -0.132 0.000 2.117 21 D HA -0.156 4.484 4.640 0.001 0.000 0.197 21 D C 1.994 178.262 176.300 -0.054 0.000 0.987 21 D CA 1.856 55.813 54.000 -0.071 0.000 0.829 21 D CB -0.002 40.763 40.800 -0.058 0.000 0.961 21 D HN 0.369 nan 8.370 nan 0.000 0.460 22 V N -3.193 116.683 119.914 -0.064 0.000 2.951 22 V HA 0.331 4.452 4.120 0.001 0.000 0.255 22 V C 1.673 177.741 176.094 -0.044 0.000 1.088 22 V CA 0.835 63.107 62.300 -0.046 0.000 1.109 22 V CB -0.594 31.202 31.823 -0.046 0.000 0.724 22 V HN 0.335 nan 8.190 nan 0.000 0.471 23 G N 0.706 109.469 108.800 -0.060 0.000 2.171 23 G HA2 -0.242 3.719 3.960 0.001 0.000 0.238 23 G HA3 -0.242 3.719 3.960 0.001 0.000 0.238 23 G C -0.048 174.825 174.900 -0.044 0.000 1.039 23 G CA 0.299 45.371 45.100 -0.046 0.000 0.759 23 G HN 0.610 nan 8.290 nan 0.000 0.501 24 D N 0.268 120.629 120.400 -0.065 0.000 2.545 24 D HA 0.298 4.939 4.640 0.001 0.000 0.227 24 D C 1.957 178.221 176.300 -0.061 0.000 1.150 24 D CA -0.405 53.564 54.000 -0.053 0.000 1.046 24 D CB -0.262 40.506 40.800 -0.054 0.000 1.098 24 D HN 0.308 nan 8.370 nan 0.000 0.502 25 I N 1.810 122.360 120.570 -0.034 0.000 2.121 25 I HA -0.362 3.808 4.170 0.001 0.000 0.243 25 I C 2.190 178.295 176.117 -0.021 0.000 1.047 25 I CA 1.626 62.915 61.300 -0.017 0.000 1.308 25 I CB 0.059 38.079 38.000 0.034 0.000 1.015 25 I HN 0.341 nan 8.210 nan 0.000 0.410 26 E N -0.171 120.026 120.200 -0.004 0.000 2.110 26 E HA -0.220 4.131 4.350 0.001 0.000 0.193 26 E C 2.238 178.838 176.600 0.000 0.000 0.988 26 E CA 1.259 57.663 56.400 0.007 0.000 0.804 26 E CB -0.242 29.463 29.700 0.010 0.000 0.745 26 E HN 0.594 nan 8.360 nan 0.000 0.458 27 A N 0.513 123.320 122.820 -0.021 0.000 1.968 27 A HA -0.108 4.212 4.320 0.001 0.000 0.217 27 A C 2.088 179.656 177.584 -0.026 0.000 1.169 27 A CA 0.753 52.777 52.037 -0.021 0.000 0.638 27 A CB -0.383 18.596 19.000 -0.036 0.000 0.812 27 A HN 0.133 nan 8.150 nan 0.000 0.446 28 I N -0.324 120.200 120.570 -0.077 0.000 2.142 28 I HA -0.224 3.946 4.170 0.001 0.000 0.240 28 I C 2.284 178.442 176.117 0.069 0.000 1.078 28 I CA 1.288 62.526 61.300 -0.104 0.000 1.343 28 I CB -0.364 37.410 38.000 -0.377 0.000 1.046 28 I HN 0.135 nan 8.210 nan 0.000 0.405 29 V N 0.090 120.046 119.914 0.070 0.000 2.546 29 V HA -0.296 3.824 4.120 0.001 0.000 0.254 29 V C 2.292 178.491 176.094 0.175 0.000 1.076 29 V CA 1.564 63.968 62.300 0.173 0.000 1.087 29 V CB -0.715 31.173 31.823 0.107 0.000 0.674 29 V HN 0.434 nan 8.190 nan 0.000 0.470 30 Q N -1.015 118.846 119.800 0.102 0.000 2.378 30 Q HA 0.079 4.419 4.340 0.001 0.000 0.205 30 Q C 2.045 178.097 176.000 0.086 0.000 0.954 30 Q CA 1.056 56.908 55.803 0.081 0.000 0.901 30 Q CB -0.225 28.541 28.738 0.045 0.000 0.981 30 Q HN 0.591 nan 8.270 nan 0.000 0.483 31 M N -1.318 118.333 119.600 0.085 0.000 2.349 31 M HA -0.028 4.453 4.480 0.001 0.000 0.266 31 M C -0.128 176.152 176.300 -0.035 0.000 1.076 31 M CA 0.493 55.807 55.300 0.022 0.000 1.126 31 M CB 0.065 32.652 32.600 -0.022 0.000 1.392 31 M HN 0.016 nan 8.290 nan 0.000 0.440 32 Y N 0.516 120.852 120.300 0.060 0.000 2.301 32 Y HA 0.403 4.953 4.550 0.001 0.000 0.328 32 Y C 0.768 176.696 175.900 0.046 0.000 1.242 32 Y CA -1.001 57.123 58.100 0.039 0.000 1.323 32 Y CB 0.513 39.003 38.460 0.050 0.000 1.266 32 Y HN 0.062 nan 8.280 nan 0.000 0.527 33 A N 1.640 124.588 122.820 0.214 0.000 2.332 33 A HA 0.094 4.414 4.320 0.001 0.000 0.258 33 A C 1.009 178.676 177.584 0.138 0.000 1.087 33 A CA -0.423 51.703 52.037 0.148 0.000 0.802 33 A CB 0.168 19.243 19.000 0.125 0.000 1.042 33 A HN 0.886 nan 8.150 nan 0.000 0.489 34 D N 0.399 120.858 120.400 0.098 0.000 2.133 34 D HA -0.155 4.486 4.640 0.001 0.000 0.195 34 D C 0.723 177.071 176.300 0.080 0.000 0.997 34 D CA 2.050 56.096 54.000 0.078 0.000 0.840 34 D CB -0.007 40.826 40.800 0.055 0.000 0.947 34 D HN 0.753 nan 8.370 nan 0.000 0.452 35 D N -0.319 120.133 120.400 0.087 0.000 2.587 35 D HA 0.227 4.867 4.640 0.001 0.000 0.233 35 D C -0.046 176.326 176.300 0.121 0.000 1.213 35 D CA -0.352 53.704 54.000 0.094 0.000 0.827 35 D CB -0.346 40.499 40.800 0.074 0.000 1.006 35 D HN -0.055 nan 8.370 nan 0.000 0.490 36 A N 0.635 123.527 122.820 0.120 0.000 2.462 36 A HA 0.460 4.781 4.320 0.001 0.000 0.243 36 A C 0.524 178.138 177.584 0.051 0.000 1.076 36 A CA -0.088 52.024 52.037 0.124 0.000 0.773 36 A CB 0.372 19.522 19.000 0.250 0.000 1.010 36 A HN 0.317 nan 8.150 nan 0.000 0.493 37 T N 0.458 115.009 114.554 -0.004 0.000 2.812 37 T HA 0.568 4.918 4.350 0.001 0.000 0.282 37 T C -0.951 173.627 174.700 -0.202 0.000 0.990 37 T CA -0.553 61.414 62.100 -0.220 0.000 0.960 37 T CB 0.803 69.546 68.868 -0.207 0.000 0.948 37 T HN 0.609 nan 8.240 nan 0.000 0.438 38 V N 4.583 124.309 119.914 -0.313 0.000 2.495 38 V HA 0.520 4.641 4.120 0.001 0.000 0.298 38 V C -0.308 175.609 176.094 -0.295 0.000 1.031 38 V CA -0.756 61.390 62.300 -0.256 0.000 0.871 38 V CB 1.763 33.378 31.823 -0.347 0.000 0.988 38 V HN 0.973 nan 8.190 nan 0.000 0.432 39 E N 4.014 124.110 120.200 -0.173 0.000 2.182 39 E HA 0.487 4.838 4.350 0.001 0.000 0.258 39 E C -0.965 175.572 176.600 -0.105 0.000 0.879 39 E CA -0.495 55.814 56.400 -0.153 0.000 0.754 39 E CB 1.550 31.223 29.700 -0.045 0.000 1.162 39 E HN 0.539 nan 8.360 nan 0.000 0.419 40 N N 3.895 122.501 118.700 -0.156 0.000 2.616 40 N HA 0.206 4.947 4.740 0.001 0.000 0.281 40 N C -2.912 172.618 175.510 0.033 0.000 1.145 40 N CA -1.651 51.395 53.050 -0.007 0.000 0.919 40 N CB 1.503 40.038 38.487 0.080 0.000 1.509 40 N HN 0.164 nan 8.380 nan 0.000 0.537 41 P HA 0.238 nan 4.420 nan 0.000 0.274 41 P C -0.322 176.801 177.300 -0.295 0.000 1.246 41 P CA -0.400 62.443 63.100 -0.429 0.000 0.795 41 P CB 0.640 31.614 31.700 -1.210 0.000 1.006 42 F N 0.703 120.368 119.950 -0.475 0.000 2.578 42 F HA 0.353 4.881 4.527 0.001 0.000 0.376 42 F C 1.467 177.064 175.800 -0.339 0.000 1.085 42 F CA 1.832 59.556 58.000 -0.460 0.000 1.260 42 F CB -0.268 38.258 39.000 -0.790 0.000 1.095 42 F HN 0.707 nan 8.300 nan 0.000 0.573 43 G N 3.280 111.568 108.800 -0.853 0.000 2.163 43 G HA2 -0.191 3.769 3.960 0.001 0.000 0.213 43 G HA3 -0.191 3.769 3.960 0.001 0.000 0.213 43 G C -0.332 174.335 174.900 -0.388 0.000 0.991 43 G CA 0.015 44.749 45.100 -0.609 0.000 0.653 43 G HN 0.773 nan 8.290 nan 0.000 0.518 44 Q N 0.354 119.938 119.800 -0.360 0.000 2.351 44 Q HA 0.692 5.032 4.340 0.001 0.000 0.273 44 Q C -2.470 173.394 176.000 -0.227 0.000 1.077 44 Q CA -1.987 53.667 55.803 -0.248 0.000 0.843 44 Q CB 1.734 30.343 28.738 -0.216 0.000 1.367 44 Q HN 0.126 nan 8.270 nan 0.000 0.449 45 P HA 0.122 nan 4.420 nan 0.000 0.265 45 P C -2.490 174.708 177.300 -0.170 0.000 1.187 45 P CA -0.634 62.384 63.100 -0.138 0.000 0.766 45 P CB -0.071 31.575 31.700 -0.090 0.000 0.820 46 P HA 0.192 nan 4.420 nan 0.000 0.272 46 P C -0.492 176.610 177.300 -0.331 0.000 1.223 46 P CA 0.069 62.990 63.100 -0.297 0.000 0.784 46 P CB 0.410 31.893 31.700 -0.361 0.000 0.923 47 I N 2.227 122.537 120.570 -0.434 0.000 2.359 47 I HA 0.281 4.451 4.170 0.001 0.000 0.294 47 I C 0.261 176.132 176.117 -0.412 0.000 0.987 47 I CA -0.134 60.954 61.300 -0.352 0.000 1.225 47 I CB 0.707 38.428 38.000 -0.465 0.000 1.366 47 I HN 0.351 nan 8.210 nan 0.000 0.466 48 H N 3.785 122.793 119.070 -0.103 0.000 2.529 48 H HA 0.706 5.262 4.556 0.000 0.000 0.348 48 H C 0.276 175.573 175.328 -0.051 0.000 1.079 48 H CA -0.044 55.962 56.048 -0.070 0.000 1.198 48 H CB 1.748 31.482 29.762 -0.048 0.000 1.521 48 H HN 0.876 nan 8.280 nan 0.000 0.514 49 G N 1.792 110.648 108.800 0.094 0.000 2.795 49 G HA2 -0.225 3.735 3.960 0.001 0.000 0.664 49 G HA3 -0.225 3.735 3.960 0.001 0.000 0.664 49 G C 0.657 175.569 174.900 0.019 0.000 1.381 49 G CA -0.406 44.729 45.100 0.058 0.000 0.853 49 G HN 0.615 nan 8.290 nan 0.000 0.545 50 R N -0.013 120.510 120.500 0.039 0.000 2.070 50 R HA -0.092 4.248 4.340 0.001 0.000 0.232 50 R C 2.471 178.799 176.300 0.046 0.000 1.138 50 R CA 1.704 57.831 56.100 0.046 0.000 0.936 50 R CB -0.510 29.826 30.300 0.059 0.000 0.839 50 R HN 0.710 nan 8.270 nan 0.000 0.429 51 E N 1.185 121.411 120.200 0.045 0.000 2.097 51 E HA -0.253 4.097 4.350 0.001 0.000 0.196 51 E C 1.862 178.494 176.600 0.053 0.000 1.000 51 E CA 1.666 58.094 56.400 0.047 0.000 0.804 51 E CB 0.064 29.788 29.700 0.038 0.000 0.740 51 E HN 0.386 nan 8.360 nan 0.000 0.454 52 Q N -0.257 119.568 119.800 0.042 0.000 2.062 52 Q HA -0.015 4.325 4.340 0.001 0.000 0.196 52 Q C 2.533 178.569 176.000 0.061 0.000 0.967 52 Q CA 0.995 56.824 55.803 0.043 0.000 0.832 52 Q CB 0.024 28.772 28.738 0.017 0.000 0.899 52 Q HN 0.322 nan 8.270 nan 0.000 0.442 53 I N 0.527 121.106 120.570 0.014 0.000 2.151 53 I HA -0.336 3.834 4.170 0.001 0.000 0.243 53 I C 2.368 178.641 176.117 0.259 0.000 1.080 53 I CA 1.154 62.472 61.300 0.029 0.000 1.339 53 I CB -0.436 37.459 38.000 -0.175 0.000 1.039 53 I HN 0.218 nan 8.210 nan 0.000 0.409 54 A N 0.672 123.605 122.820 0.187 0.000 1.908 54 A HA -0.198 4.122 4.320 0.001 0.000 0.218 54 A C 2.540 180.234 177.584 0.182 0.000 1.181 54 A CA 1.953 54.110 52.037 0.201 0.000 0.627 54 A CB -0.836 18.234 19.000 0.117 0.000 0.818 54 A HN 0.466 nan 8.150 nan 0.000 0.445 55 A N -1.288 121.614 122.820 0.137 0.000 1.902 55 A HA -0.063 4.258 4.320 0.001 0.000 0.217 55 A C 2.038 179.684 177.584 0.103 0.000 1.181 55 A CA 1.640 53.739 52.037 0.102 0.000 0.623 55 A CB -0.714 18.336 19.000 0.084 0.000 0.818 55 A HN 0.658 nan 8.150 nan 0.000 0.443 56 F N -0.740 119.193 119.950 -0.029 0.000 2.102 56 F HA -0.190 4.337 4.527 0.000 0.000 0.298 56 F C 2.117 177.821 175.800 -0.161 0.000 1.105 56 F CA 1.832 59.755 58.000 -0.129 0.000 1.239 56 F CB -0.453 38.398 39.000 -0.248 0.000 0.991 56 F HN 0.320 nan 8.300 nan 0.000 0.474 57 Y N -0.359 119.967 120.300 0.044 0.000 2.263 57 Y HA -0.104 4.446 4.550 0.001 0.000 0.292 57 Y C 2.725 178.580 175.900 -0.075 0.000 1.130 57 Y CA 1.532 59.613 58.100 -0.032 0.000 1.179 57 Y CB -0.531 37.984 38.460 0.091 0.000 0.998 57 Y HN -0.061 nan 8.280 nan 0.000 0.532 58 R N 0.582 121.146 120.500 0.107 0.000 2.091 58 R HA -0.231 4.109 4.340 0.001 0.000 0.238 58 R C 2.465 178.753 176.300 -0.020 0.000 1.136 58 R CA 1.811 57.938 56.100 0.046 0.000 0.959 58 R CB -0.283 30.044 30.300 0.046 0.000 0.856 58 R HN 0.378 nan 8.270 nan 0.000 0.437 59 Q N -0.460 119.294 119.800 -0.077 0.000 2.020 59 Q HA -0.120 4.220 4.340 0.001 0.000 0.202 59 Q C 1.766 177.671 176.000 -0.158 0.000 0.982 59 Q CA 2.055 57.788 55.803 -0.116 0.000 0.838 59 Q CB -0.320 28.327 28.738 -0.151 0.000 0.899 59 Q HN 0.467 nan 8.270 nan 0.000 0.423 60 G N 0.299 108.932 108.800 -0.280 0.000 2.494 60 G HA2 -0.047 3.913 3.960 0.001 0.000 0.216 60 G HA3 -0.047 3.913 3.960 0.001 0.000 0.216 60 G C 1.229 176.057 174.900 -0.120 0.000 1.140 60 G CA 0.206 45.153 45.100 -0.255 0.000 0.801 60 G HN 0.291 nan 8.290 nan 0.000 0.536 61 L N 0.469 121.657 121.223 -0.058 0.000 2.316 61 L HA 0.383 4.724 4.340 0.001 0.000 0.207 61 L C 1.862 178.731 176.870 -0.001 0.000 1.070 61 L CA 0.518 55.361 54.840 0.005 0.000 0.820 61 L CB -0.528 41.577 42.059 0.078 0.000 0.992 61 L HN 0.153 nan 8.230 nan 0.000 0.466 66 V N 2.156 122.072 119.914 0.002 0.000 2.709 66 V HA 0.568 4.688 4.120 0.001 0.000 0.308 66 V C -0.422 175.674 176.094 0.004 0.000 1.062 66 V CA -0.721 61.580 62.300 0.003 0.000 0.901 66 V CB 2.145 33.967 31.823 -0.001 0.000 1.003 66 V HN 0.605 nan 8.190 nan 0.000 0.425 67 R N 1.863 122.369 120.500 0.011 0.000 2.750 67 R HA 0.902 5.242 4.340 0.001 0.000 0.281 67 R C -1.043 175.280 176.300 0.038 0.000 0.972 67 R CA -0.624 55.485 56.100 0.014 0.000 0.912 67 R CB 2.405 32.715 30.300 0.016 0.000 1.187 67 R HN 0.856 nan 8.270 nan 0.000 0.464 68 A N 1.466 124.304 122.820 0.031 0.000 2.455 68 A HA 0.659 4.979 4.320 0.001 0.000 0.300 68 A C -1.090 176.525 177.584 0.052 0.000 1.040 68 A CA -0.688 51.392 52.037 0.071 0.000 0.697 68 A CB 0.911 19.909 19.000 -0.003 0.000 1.265 68 A HN 0.912 nan 8.150 nan 0.000 0.407 69 C N 0.924 120.297 119.300 0.122 0.000 3.082 69 C HA 0.773 5.233 4.460 0.001 0.000 0.324 69 C C -0.536 174.554 174.990 0.166 0.000 1.210 69 C CA -1.046 58.029 59.018 0.095 0.000 1.366 69 C CB -0.126 27.654 27.740 0.068 0.000 1.756 69 C HN 0.902 nan 8.230 nan 0.000 0.485 70 L N 2.555 123.855 121.223 0.128 0.000 2.416 70 L HA 0.357 4.697 4.340 0.001 0.000 0.272 70 L C 1.686 178.632 176.870 0.126 0.000 1.161 70 L CA 0.640 55.576 54.840 0.161 0.000 0.845 70 L CB 1.293 43.416 42.059 0.108 0.000 1.119 70 L HN 1.037 nan 8.230 nan 0.000 0.464 71 T N -1.880 112.752 114.554 0.130 0.000 3.054 71 T HA 0.444 4.794 4.350 0.001 0.000 0.255 71 T C 0.449 175.186 174.700 0.062 0.000 1.035 71 T CA 0.110 62.258 62.100 0.081 0.000 0.941 71 T CB 0.368 69.275 68.868 0.065 0.000 1.026 71 T HN 0.759 nan 8.240 nan 0.000 0.533 72 G N 1.717 110.560 108.800 0.072 0.000 2.523 72 G HA2 0.557 4.517 3.960 0.001 0.000 0.291 72 G HA3 0.557 4.517 3.960 0.001 0.000 0.291 72 G C -3.310 171.627 174.900 0.061 0.000 1.450 72 G CA -1.154 43.978 45.100 0.054 0.000 0.790 72 G HN 0.006 nan 8.290 nan 0.000 0.496 73 P HA 0.316 nan 4.420 nan 0.000 0.269 73 P C 0.134 177.466 177.300 0.054 0.000 1.215 73 P CA -0.159 62.968 63.100 0.045 0.000 0.780 73 P CB 1.176 32.895 31.700 0.031 0.000 0.898 74 V N 3.748 123.695 119.914 0.054 0.000 2.614 74 V HA 0.100 4.220 4.120 0.001 0.000 0.291 74 V C 1.016 177.139 176.094 0.048 0.000 1.049 74 V CA 0.137 62.474 62.300 0.062 0.000 1.038 74 V CB -0.012 31.846 31.823 0.058 0.000 0.980 74 V HN 0.475 nan 8.190 nan 0.000 0.481 75 R N 3.441 123.971 120.500 0.051 0.000 2.229 75 R HA 0.687 5.027 4.340 0.001 0.000 0.332 75 R C -0.263 176.067 176.300 0.051 0.000 0.989 75 R CA 0.075 56.200 56.100 0.042 0.000 0.842 75 R CB 1.453 31.772 30.300 0.031 0.000 1.119 75 R HN 0.874 nan 8.270 nan 0.000 0.456 76 A N 2.007 124.859 122.820 0.054 0.000 2.342 76 A HA 0.653 4.974 4.320 0.001 0.000 0.323 76 A C -0.324 177.329 177.584 0.114 0.000 1.125 76 A CA -0.661 51.418 52.037 0.069 0.000 0.785 76 A CB 1.087 20.111 19.000 0.039 0.000 1.221 76 A HN 0.774 nan 8.150 nan 0.000 0.463 77 S N 0.905 116.683 115.700 0.131 0.000 2.718 77 S HA 0.476 4.946 4.470 0.001 0.000 0.292 77 S C 0.070 174.868 174.600 0.330 0.000 1.125 77 S CA -0.610 57.705 58.200 0.191 0.000 1.013 77 S CB 0.295 63.545 63.200 0.083 0.000 1.192 77 S HN 0.722 nan 8.310 nan 0.000 0.535 78 H N 0.539 119.613 119.070 0.006 0.000 2.524 78 H HA 0.339 4.895 4.556 0.001 0.000 0.297 78 H C -0.186 175.146 175.328 0.007 0.000 1.115 78 H CA -0.315 55.734 56.048 0.002 0.000 1.027 78 H CB -0.528 29.233 29.762 -0.003 0.000 1.591 78 H HN 0.761 nan 8.280 nan 0.000 0.543 79 N N -0.698 118.078 118.700 0.127 0.000 2.536 79 N HA 0.178 4.918 4.740 0.001 0.000 0.286 79 N C 0.764 176.323 175.510 0.082 0.000 1.577 79 N CA -0.231 52.869 53.050 0.083 0.000 0.883 79 N CB 1.237 39.761 38.487 0.061 0.000 1.390 79 N HN 0.199 nan 8.380 nan 0.000 0.491 80 G N 0.259 109.111 108.800 0.087 0.000 2.179 80 G HA2 -0.297 3.663 3.960 0.001 0.000 0.257 80 G HA3 -0.297 3.663 3.960 0.001 0.000 0.257 80 G C -0.002 175.026 174.900 0.213 0.000 1.010 80 G CA 0.296 45.472 45.100 0.128 0.000 0.736 80 G HN 0.513 nan 8.290 nan 0.000 0.513 81 C N -0.974 118.418 119.300 0.154 0.000 2.595 81 C HA 1.048 5.509 4.460 0.001 0.000 0.338 81 C C 0.839 175.912 174.990 0.138 0.000 1.219 81 C CA 0.148 59.252 59.018 0.144 0.000 1.811 81 C CB 1.524 29.312 27.740 0.080 0.000 2.313 81 C HN 1.290 nan 8.230 nan 0.000 0.499 82 G N -0.342 108.533 108.800 0.124 0.000 2.623 82 G HA2 0.832 4.793 3.960 0.001 0.000 0.290 82 G HA3 0.832 4.793 3.960 0.001 0.000 0.290 82 G C -1.965 172.981 174.900 0.076 0.000 1.437 82 G CA 0.067 45.230 45.100 0.104 0.000 0.798 82 G HN 1.276 nan 8.290 nan 0.000 0.488 83 A N 0.139 123.000 122.820 0.068 0.000 2.515 83 A HA 0.915 5.236 4.320 0.001 0.000 0.298 83 A C -0.490 177.148 177.584 0.091 0.000 1.059 83 A CA -0.373 51.704 52.037 0.066 0.000 0.698 83 A CB 1.702 20.715 19.000 0.022 0.000 1.289 83 A HN 1.939 nan 8.150 nan 0.000 0.404 84 M N 1.219 120.902 119.600 0.139 0.000 2.421 84 M HA 0.713 5.193 4.480 0.001 0.000 0.287 84 M C -3.228 173.226 176.300 0.255 0.000 1.183 84 M CA -1.766 53.641 55.300 0.178 0.000 0.916 84 M CB 2.925 35.637 32.600 0.187 0.000 1.701 84 M HN 0.301 nan 8.290 nan 0.000 0.470 85 P HA 0.540 nan 4.420 nan 0.000 0.301 85 P C -1.774 175.675 177.300 0.249 0.000 1.348 85 P CA -0.113 63.077 63.100 0.151 0.000 0.826 85 P CB 0.470 32.212 31.700 0.071 0.000 0.945 86 F N 0.909 120.899 119.950 0.067 0.000 2.726 86 F HA 0.827 5.354 4.527 0.001 0.000 0.324 86 F C -0.972 174.851 175.800 0.038 0.000 1.140 86 F CA -1.601 56.434 58.000 0.057 0.000 0.964 86 F CB 1.854 40.903 39.000 0.080 0.000 1.399 86 F HN 0.195 nan 8.300 nan 0.000 0.491 87 R N 1.419 122.042 120.500 0.205 0.000 2.575 87 R HA 0.741 5.082 4.340 0.001 0.000 0.293 87 R C -2.319 174.081 176.300 0.167 0.000 0.983 87 R CA -0.731 55.393 56.100 0.040 0.000 0.887 87 R CB 2.273 32.588 30.300 0.025 0.000 1.184 87 R HN 0.735 nan 8.270 nan 0.000 0.445 88 V N 3.087 123.038 119.914 0.061 0.000 2.532 88 V HA 0.401 4.521 4.120 0.001 0.000 0.295 88 V C -0.209 175.886 176.094 0.003 0.000 1.041 88 V CA -0.634 61.712 62.300 0.075 0.000 0.926 88 V CB 1.652 33.495 31.823 0.034 0.000 0.992 88 V HN 0.806 nan 8.190 nan 0.000 0.457 89 E N 5.142 125.353 120.200 0.017 0.000 2.187 89 E HA 0.739 5.090 4.350 0.001 0.000 0.268 89 E C -0.603 176.000 176.600 0.006 0.000 0.896 89 E CA -0.549 55.856 56.400 0.008 0.000 0.766 89 E CB 1.948 31.659 29.700 0.019 0.000 1.142 89 E HN 0.703 nan 8.360 nan 0.000 0.408 90 M N 0.614 120.221 119.600 0.011 0.000 2.880 90 M HA 0.477 4.958 4.480 0.001 0.000 0.269 90 M C -2.019 174.315 176.300 0.057 0.000 1.248 90 M CA -0.829 54.485 55.300 0.023 0.000 0.821 90 M CB 1.332 33.933 32.600 0.003 0.000 1.650 90 M HN 0.277 nan 8.290 nan 0.000 0.479 91 V N 2.143 122.100 119.914 0.072 0.000 2.378 91 V HA 0.445 4.565 4.120 0.001 0.000 0.288 91 V C -1.847 174.348 176.094 0.169 0.000 1.016 91 V CA 0.016 62.372 62.300 0.093 0.000 0.840 91 V CB 1.495 33.347 31.823 0.048 0.000 0.994 91 V HN 0.794 nan 8.190 nan 0.000 0.431 92 W N 6.970 128.261 121.300 -0.016 0.000 2.282 92 W HA 0.444 5.104 4.660 0.001 0.000 0.322 92 W C 0.480 176.995 176.519 -0.006 0.000 1.011 92 W CA -1.456 55.881 57.345 -0.012 0.000 1.392 92 W CB 0.032 29.486 29.460 -0.010 0.000 1.215 92 W HN 0.837 nan 8.180 nan 0.000 0.394 93 N N 4.377 123.018 118.700 -0.098 0.000 2.740 93 N HA -0.181 4.559 4.740 0.001 0.000 0.248 93 N C 1.066 176.463 175.510 -0.188 0.000 1.062 93 N CA 1.558 54.473 53.050 -0.226 0.000 0.704 93 N CB -0.991 37.209 38.487 -0.479 0.000 0.968 93 N HN 1.089 nan 8.380 nan 0.000 0.547 94 G N -1.030 107.718 108.800 -0.087 0.000 2.225 94 G HA2 -0.390 3.570 3.960 0.001 0.000 0.254 94 G HA3 -0.390 3.570 3.960 0.001 0.000 0.254 94 G C -0.006 174.859 174.900 -0.057 0.000 0.988 94 G CA 0.571 45.632 45.100 -0.065 0.000 0.625 94 G HN 0.562 nan 8.290 nan 0.000 0.527 95 Q N 2.140 121.895 119.800 -0.076 0.000 2.377 95 Q HA 0.524 4.864 4.340 0.001 0.000 0.249 95 Q C -2.206 173.824 176.000 0.051 0.000 1.005 95 Q CA -2.310 53.475 55.803 -0.031 0.000 0.912 95 Q CB 1.135 29.824 28.738 -0.081 0.000 1.223 95 Q HN 0.278 nan 8.270 nan 0.000 0.459 96 P HA -0.045 nan 4.420 nan 0.000 0.261 96 P C -0.772 176.571 177.300 0.071 0.000 1.203 96 P CA 0.140 63.269 63.100 0.049 0.000 0.767 96 P CB 0.379 32.097 31.700 0.029 0.000 0.785 97 C N 3.267 122.618 119.300 0.085 0.000 2.771 97 C HA 0.895 5.355 4.460 0.001 0.000 0.333 97 C C 0.359 175.369 174.990 0.033 0.000 1.267 97 C CA -0.172 58.897 59.018 0.085 0.000 1.721 97 C CB 2.030 29.859 27.740 0.150 0.000 2.222 97 C HN 0.654 nan 8.230 nan 0.000 0.485 98 A N 1.178 124.005 122.820 0.012 0.000 2.469 98 A HA 0.924 5.245 4.320 0.001 0.000 0.299 98 A C -1.646 175.899 177.584 -0.065 0.000 1.098 98 A CA -0.397 51.628 52.037 -0.020 0.000 0.737 98 A CB 1.260 20.258 19.000 -0.005 0.000 1.312 98 A HN 0.865 nan 8.150 nan 0.000 0.414 99 L N 1.859 123.017 121.223 -0.109 0.000 2.580 99 L HA 0.320 4.661 4.340 0.001 0.000 0.266 99 L C -1.657 175.090 176.870 -0.204 0.000 0.955 99 L CA -0.632 54.098 54.840 -0.184 0.000 0.886 99 L CB 2.033 43.883 42.059 -0.347 0.000 1.263 99 L HN 0.761 nan 8.230 nan 0.000 0.406 100 D N 3.827 124.134 120.400 -0.154 0.000 2.277 100 D HA 0.490 5.130 4.640 0.001 0.000 0.249 100 D C -0.389 175.771 176.300 -0.233 0.000 1.134 100 D CA 0.057 53.950 54.000 -0.178 0.000 0.863 100 D CB 2.554 43.304 40.800 -0.083 0.000 1.143 100 D HN 0.081 nan 8.370 nan 0.000 0.458 101 V N 2.694 122.319 119.914 -0.480 0.000 3.007 101 V HA 0.485 4.605 4.120 0.001 0.000 0.311 101 V C -0.107 175.710 176.094 -0.463 0.000 1.120 101 V CA -0.835 61.173 62.300 -0.487 0.000 0.980 101 V CB 2.604 33.932 31.823 -0.824 0.000 1.033 101 V HN 0.385 nan 8.190 nan 0.000 0.429 102 I N 2.061 122.606 120.570 -0.042 0.000 2.447 102 I HA 0.443 4.613 4.170 0.001 0.000 0.287 102 I C -1.294 175.016 176.117 0.321 0.000 1.023 102 I CA -0.357 61.014 61.300 0.118 0.000 1.083 102 I CB 2.001 40.041 38.000 0.067 0.000 1.245 102 I HN 0.563 nan 8.210 nan 0.000 0.434 103 D N 5.716 126.367 120.400 0.418 0.000 2.193 103 D HA 0.430 5.070 4.640 0.001 0.000 0.244 103 D C -0.646 175.772 176.300 0.198 0.000 1.064 103 D CA -0.027 54.187 54.000 0.356 0.000 0.845 103 D CB 2.252 43.269 40.800 0.361 0.000 1.148 103 D HN 0.000 nan 8.370 nan 0.000 0.464 104 V N 3.682 123.691 119.914 0.159 0.000 2.435 104 V HA 0.557 4.678 4.120 0.001 0.000 0.290 104 V C 0.177 176.269 176.094 -0.003 0.000 1.030 104 V CA -0.565 61.783 62.300 0.080 0.000 0.881 104 V CB 1.373 33.256 31.823 0.101 0.000 0.983 104 V HN 0.448 nan 8.190 nan 0.000 0.445 105 M N 4.320 123.890 119.600 -0.049 0.000 2.501 105 M HA 0.619 5.099 4.480 0.001 0.000 0.293 105 M C -0.764 175.440 176.300 -0.161 0.000 1.192 105 M CA -0.627 54.557 55.300 -0.193 0.000 0.886 105 M CB 3.193 35.559 32.600 -0.390 0.000 1.710 105 M HN 0.600 nan 8.290 nan 0.000 0.457 106 R N 1.674 122.023 120.500 -0.252 0.000 2.476 106 R HA 0.645 4.986 4.340 0.001 0.000 0.305 106 R C -2.038 174.119 176.300 -0.238 0.000 0.965 106 R CA -0.283 55.747 56.100 -0.116 0.000 0.867 106 R CB 1.218 31.492 30.300 -0.044 0.000 1.176 106 R HN 0.529 nan 8.270 nan 0.000 0.447 107 F N 2.674 122.610 119.950 -0.022 0.000 2.397 107 F HA 0.241 4.769 4.527 0.001 0.000 0.331 107 F C 0.699 176.495 175.800 -0.007 0.000 1.090 107 F CA -0.278 57.708 58.000 -0.024 0.000 1.065 107 F CB 1.189 40.168 39.000 -0.036 0.000 1.184 107 F HN 0.625 nan 8.300 nan 0.000 0.499 108 D N 0.492 120.996 120.400 0.174 0.000 2.478 108 D HA 0.045 4.685 4.640 0.001 0.000 0.269 108 D C 0.958 177.289 176.300 0.052 0.000 1.232 108 D CA -0.457 53.603 54.000 0.100 0.000 1.059 108 D CB 0.160 41.024 40.800 0.106 0.000 1.104 108 D HN 0.619 nan 8.370 nan 0.000 0.566 109 E N -0.394 119.770 120.200 -0.061 0.000 2.501 109 E HA -0.268 4.083 4.350 0.001 0.000 0.203 109 E C 0.127 176.521 176.600 -0.344 0.000 1.072 109 E CA 1.181 57.454 56.400 -0.212 0.000 0.885 109 E CB -0.622 28.890 29.700 -0.314 0.000 0.813 109 E HN 0.683 nan 8.360 nan 0.000 0.556 110 H N -1.142 117.961 119.070 0.055 0.000 2.784 110 H HA 0.329 4.885 4.556 -0.000 0.000 0.273 110 H C 0.925 176.286 175.328 0.054 0.000 1.112 110 H CA 0.113 56.188 56.048 0.046 0.000 1.162 110 H CB 1.377 31.167 29.762 0.046 0.000 1.586 110 H HN 0.319 nan 8.280 nan 0.000 0.548 111 G N 1.247 110.138 108.800 0.152 0.000 2.143 111 G HA2 -0.272 3.688 3.960 0.001 0.000 0.249 111 G HA3 -0.272 3.688 3.960 0.001 0.000 0.249 111 G C 0.140 175.210 174.900 0.283 0.000 0.981 111 G CA -0.279 44.895 45.100 0.123 0.000 0.665 111 G HN 0.157 nan 8.290 nan 0.000 0.528 112 R N -0.339 120.343 120.500 0.304 0.000 2.674 112 R HA 0.623 4.964 4.340 0.001 0.000 0.266 112 R C 0.652 177.027 176.300 0.126 0.000 1.016 112 R CA -1.108 55.128 56.100 0.226 0.000 1.062 112 R CB 0.739 31.127 30.300 0.147 0.000 1.142 112 R HN 0.267 nan 8.270 nan 0.000 0.517 113 I N 2.016 122.476 120.570 -0.182 0.000 2.322 113 I HA 0.049 4.220 4.170 0.001 0.000 0.292 113 I C 1.697 177.718 176.117 -0.160 0.000 1.060 113 I CA 0.134 61.108 61.300 -0.543 0.000 1.309 113 I CB 0.893 38.352 38.000 -0.901 0.000 1.415 113 I HN 0.523 nan 8.210 nan 0.000 0.492 114 Q N 3.600 123.322 119.800 -0.130 0.000 2.212 114 Q HA 0.052 4.392 4.340 0.001 0.000 0.199 114 Q C 0.017 176.022 176.000 0.008 0.000 0.950 114 Q CA 0.958 56.761 55.803 -0.000 0.000 0.863 114 Q CB 0.633 29.378 28.738 0.011 0.000 0.944 114 Q HN 0.719 nan 8.270 nan 0.000 0.465 115 T N 0.493 115.008 114.554 -0.066 0.000 2.923 115 T HA 0.503 4.853 4.350 0.001 0.000 0.311 115 T C -1.462 173.193 174.700 -0.074 0.000 1.183 115 T CA -0.584 61.495 62.100 -0.036 0.000 1.020 115 T CB 1.781 70.636 68.868 -0.023 0.000 1.165 115 T HN 0.076 nan 8.240 nan 0.000 0.482 116 M N 2.866 122.458 119.600 -0.013 0.000 2.322 116 M HA 0.449 4.930 4.480 0.001 0.000 0.286 116 M C -2.089 174.217 176.300 0.011 0.000 1.111 116 M CA -0.487 54.807 55.300 -0.010 0.000 0.941 116 M CB 2.201 34.842 32.600 0.069 0.000 1.671 116 M HN 0.668 nan 8.290 nan 0.000 0.470 117 Q N 2.348 122.155 119.800 0.011 0.000 2.321 117 Q HA 0.758 5.098 4.340 0.001 0.000 0.270 117 Q C -0.779 175.211 176.000 -0.017 0.000 1.032 117 Q CA -0.402 55.375 55.803 -0.044 0.000 0.784 117 Q CB 2.338 30.934 28.738 -0.237 0.000 1.264 117 Q HN 0.701 nan 8.270 nan 0.000 0.448 118 A N 2.788 125.621 122.820 0.021 0.000 2.280 118 A HA 0.518 4.838 4.320 0.001 0.000 0.320 118 A C -1.344 176.292 177.584 0.086 0.000 1.366 118 A CA -0.381 51.788 52.037 0.220 0.000 0.938 118 A CB 0.028 19.286 19.000 0.431 0.000 1.157 118 A HN 0.687 nan 8.150 nan 0.000 0.536 119 Y N 4.202 124.612 120.300 0.182 0.000 2.452 119 Y HA 0.481 5.031 4.550 0.000 0.000 0.348 119 Y C 0.324 176.360 175.900 0.227 0.000 0.985 119 Y CA 0.440 58.603 58.100 0.106 0.000 1.214 119 Y CB 0.449 38.914 38.460 0.008 0.000 1.136 119 Y HN 0.770 nan 8.280 nan 0.000 0.523 120 W N 1.248 122.609 121.300 0.101 0.000 3.079 120 W HA 0.562 5.223 4.660 0.000 0.000 0.329 120 W C -1.885 174.647 176.519 0.021 0.000 1.181 120 W CA -0.857 56.512 57.345 0.039 0.000 1.160 120 W CB 0.567 30.020 29.460 -0.011 0.000 1.423 120 W HN 0.508 nan 8.180 nan 0.000 0.566 121 S N -0.464 115.412 115.700 0.294 0.000 2.661 121 S HA 0.294 4.764 4.470 0.001 0.000 0.268 121 S C 0.067 174.842 174.600 0.291 0.000 1.162 121 S CA -0.459 57.788 58.200 0.078 0.000 0.817 121 S CB 2.332 65.499 63.200 -0.054 0.000 1.141 121 S HN 0.431 nan 8.310 nan 0.000 0.477 122 E N 0.981 121.274 120.200 0.156 0.000 2.273 122 E HA -0.111 4.239 4.350 0.001 0.000 0.198 122 E C 1.900 178.553 176.600 0.087 0.000 1.002 122 E CA 1.475 57.943 56.400 0.113 0.000 0.828 122 E CB -0.774 28.954 29.700 0.046 0.000 0.747 122 E HN 0.680 nan 8.360 nan 0.000 0.491 123 V N -1.449 118.514 119.914 0.082 0.000 2.913 123 V HA -0.156 3.965 4.120 0.001 0.000 0.260 123 V C 0.886 177.020 176.094 0.067 0.000 1.098 123 V CA 1.774 64.112 62.300 0.063 0.000 1.121 123 V CB -0.567 31.287 31.823 0.052 0.000 0.714 123 V HN 0.137 nan 8.190 nan 0.000 0.487 124 N N 0.336 119.094 118.700 0.097 0.000 2.270 124 N HA 0.323 5.063 4.740 0.001 0.000 0.198 124 N C 0.036 175.562 175.510 0.026 0.000 1.117 124 N CA -0.228 52.865 53.050 0.071 0.000 0.845 124 N CB 0.508 39.065 38.487 0.116 0.000 0.980 124 N HN 0.475 nan 8.380 nan 0.000 0.486 125 L N 0.461 121.703 121.223 0.031 0.000 2.375 125 L HA 0.469 4.809 4.340 0.001 0.000 0.271 125 L C -0.241 176.640 176.870 0.018 0.000 1.107 125 L CA 0.233 55.068 54.840 -0.008 0.000 0.806 125 L CB 1.084 43.130 42.059 -0.022 0.000 1.146 125 L HN -0.094 nan 8.230 nan 0.000 0.447 126 S N 2.242 117.954 115.700 0.020 0.000 2.752 126 S HA 0.834 5.305 4.470 0.001 0.000 0.284 126 S C -0.867 173.768 174.600 0.059 0.000 1.189 126 S CA -0.179 58.045 58.200 0.039 0.000 0.835 126 S CB 1.499 64.711 63.200 0.021 0.000 1.192 126 S HN 0.825 nan 8.310 nan 0.000 0.506 127 V N 0.000 119.947 119.914 0.054 0.000 2.409 127 V HA 0.000 4.120 4.120 0.001 0.000 0.244 127 V CA 0.000 62.334 62.300 0.057 0.000 1.235 127 V CB 0.000 31.861 31.823 0.063 0.000 1.184 127 V HN 0.000 nan 8.190 nan 0.000 0.556