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 3f1f_1_O DATA FIRST_RESID 1 DATA SEQUENCE MIQPQTYLEV ADNTGARKIM CIRVLKGSNA KYATVGDVIV ASVKEAIPRG DATA SEQUENCE AVKEGDVVKA VVVRTKKEVK RPDGSAIRFD DNAAVIINNQ LEPRGTRVFG DATA SEQUENCE PVARELREKG FMKIVSLAPE VL 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 0.000 176.275 176.300 -0.042 0.000 1.140 1 M CA 0.000 55.261 55.300 -0.066 0.000 0.988 1 M CB 0.000 32.462 32.600 -0.230 0.000 1.302 2 I N 3.868 124.463 120.570 0.040 0.000 2.532 2 I HA 0.550 4.720 4.170 0.000 0.000 0.292 2 I C 0.259 176.452 176.117 0.127 0.000 1.014 2 I CA 0.514 61.850 61.300 0.059 0.000 1.340 2 I CB 1.674 39.701 38.000 0.046 0.000 1.422 2 I HN 0.809 nan 8.210 nan 0.000 0.528 3 Q N 6.952 126.825 119.800 0.121 0.000 2.615 3 Q HA 0.604 4.944 4.340 0.000 0.000 0.298 3 Q C -2.975 173.080 176.000 0.092 0.000 1.023 3 Q CA -2.064 53.829 55.803 0.149 0.000 0.768 3 Q CB 2.314 31.199 28.738 0.245 0.000 1.500 3 Q HN 0.225 nan 8.270 nan 0.000 0.441 4 P HA -0.086 nan 4.420 nan 0.000 0.264 4 P C -0.366 176.974 177.300 0.065 0.000 1.183 4 P CA 0.798 63.929 63.100 0.052 0.000 0.763 4 P CB 0.977 32.702 31.700 0.041 0.000 0.807 5 Q N -0.721 119.118 119.800 0.066 0.000 2.589 5 Q HA -0.108 4.232 4.340 0.000 0.000 0.154 5 Q C -0.319 175.778 176.000 0.161 0.000 0.562 5 Q CA 1.611 57.475 55.803 0.103 0.000 1.260 5 Q CB -2.392 26.398 28.738 0.088 0.000 0.984 5 Q HN 0.562 nan 8.270 nan 0.000 1.098 6 T N 1.261 115.890 114.554 0.124 0.000 2.870 6 T HA 0.283 4.633 4.350 0.000 0.000 0.300 6 T C -0.301 174.513 174.700 0.189 0.000 0.989 6 T CA 0.073 62.261 62.100 0.145 0.000 1.139 6 T CB 0.153 69.072 68.868 0.085 0.000 0.920 6 T HN 0.088 nan 8.240 nan 0.000 0.537 7 Y N 3.248 123.547 120.300 -0.001 0.000 2.365 7 Y HA 0.324 4.874 4.550 0.000 0.000 0.340 7 Y C 0.390 176.284 175.900 -0.010 0.000 1.016 7 Y CA -1.036 57.061 58.100 -0.005 0.000 1.196 7 Y CB 0.425 38.883 38.460 -0.003 0.000 1.167 7 Y HN 0.339 nan 8.280 nan 0.000 0.509 8 L N 2.886 124.132 121.223 0.037 0.000 2.375 8 L HA 0.383 4.723 4.340 0.000 0.000 0.268 8 L C 0.022 176.897 176.870 0.008 0.000 1.058 8 L CA -0.971 53.874 54.840 0.008 0.000 0.803 8 L CB 1.560 43.594 42.059 -0.042 0.000 1.212 8 L HN 0.504 nan 8.230 nan 0.000 0.451 9 E N 0.231 120.429 120.200 -0.002 0.000 2.216 9 E HA 0.315 4.665 4.350 0.000 0.000 0.279 9 E C -0.969 175.604 176.600 -0.045 0.000 0.997 9 E CA -0.444 55.954 56.400 -0.003 0.000 0.817 9 E CB 1.679 31.385 29.700 0.010 0.000 1.096 9 E HN 0.226 nan 8.360 nan 0.000 0.393 10 V N 3.652 123.539 119.914 -0.045 0.000 2.408 10 V HA 0.316 4.436 4.120 0.000 0.000 0.267 10 V C 0.693 176.707 176.094 -0.133 0.000 1.047 10 V CA 0.016 62.262 62.300 -0.089 0.000 0.937 10 V CB 0.975 32.753 31.823 -0.076 0.000 0.999 10 V HN 0.827 nan 8.190 nan 0.000 0.472 11 A N 4.407 127.099 122.820 -0.214 0.000 2.579 11 A HA 0.447 4.767 4.320 0.000 0.000 0.273 11 A C 0.306 177.499 177.584 -0.651 0.000 1.363 11 A CA -0.166 51.667 52.037 -0.340 0.000 0.953 11 A CB -0.642 18.201 19.000 -0.262 0.000 1.034 11 A HN 0.922 nan 8.150 nan 0.000 0.536 12 D N -2.471 117.556 120.400 -0.622 0.000 2.692 12 D HA 0.035 4.675 4.640 0.000 0.000 0.290 12 D C -0.444 175.647 176.300 -0.348 0.000 1.281 12 D CA -0.591 53.002 54.000 -0.677 0.000 0.804 12 D CB -0.340 40.233 40.800 -0.378 0.000 1.331 12 D HN -0.006 nan 8.370 nan 0.000 0.432 13 N N -1.023 117.572 118.700 -0.174 0.000 2.471 13 N HA -0.026 4.714 4.740 0.000 0.000 0.205 13 N C 0.674 176.175 175.510 -0.016 0.000 1.251 13 N CA 0.130 53.190 53.050 0.017 0.000 0.843 13 N CB -0.581 37.963 38.487 0.096 0.000 1.044 13 N HN 0.385 nan 8.380 nan 0.000 0.461 14 T N -0.615 113.902 114.554 -0.062 0.000 2.802 14 T HA -0.081 4.269 4.350 0.000 0.000 0.269 14 T C 1.584 176.270 174.700 -0.024 0.000 1.062 14 T CA 1.927 63.997 62.100 -0.050 0.000 1.133 14 T CB -0.496 68.329 68.868 -0.071 0.000 0.852 14 T HN 0.672 nan 8.240 nan 0.000 0.485 15 G N 0.541 109.336 108.800 -0.008 0.000 2.284 15 G HA2 -0.025 3.935 3.960 0.000 0.000 0.216 15 G HA3 -0.025 3.935 3.960 0.000 0.000 0.216 15 G C 0.247 175.149 174.900 0.003 0.000 1.009 15 G CA -0.080 45.023 45.100 0.006 0.000 0.625 15 G HN 0.933 nan 8.290 nan 0.000 0.501 16 A N 0.332 123.143 122.820 -0.015 0.000 2.363 16 A HA 0.760 5.080 4.320 0.000 0.000 0.270 16 A C 1.321 178.898 177.584 -0.011 0.000 1.121 16 A CA 0.265 52.290 52.037 -0.021 0.000 0.800 16 A CB 0.563 19.537 19.000 -0.042 0.000 1.052 16 A HN 0.198 nan 8.150 nan 0.000 0.493 17 R N 0.552 121.053 120.500 0.001 0.000 2.175 17 R HA 0.206 4.546 4.340 0.000 0.000 0.202 17 R C -0.231 176.075 176.300 0.010 0.000 1.018 17 R CA 1.026 57.136 56.100 0.018 0.000 1.029 17 R CB -0.027 30.295 30.300 0.037 0.000 0.959 17 R HN 0.758 nan 8.270 nan 0.000 0.480 18 K N 0.790 121.185 120.400 -0.009 0.000 2.523 18 K HA 0.397 4.717 4.320 0.000 0.000 0.257 18 K C -0.923 175.598 176.600 -0.131 0.000 0.932 18 K CA -0.595 55.676 56.287 -0.028 0.000 0.812 18 K CB 2.741 35.280 32.500 0.065 0.000 1.326 18 K HN -0.102 nan 8.250 nan 0.000 0.433 19 I N 0.322 120.774 120.570 -0.197 0.000 2.686 19 I HA 0.483 4.653 4.170 0.000 0.000 0.295 19 I C -1.075 174.801 176.117 -0.402 0.000 1.114 19 I CA -1.033 60.104 61.300 -0.272 0.000 1.038 19 I CB 1.948 39.850 38.000 -0.163 0.000 1.238 19 I HN 0.783 nan 8.210 nan 0.000 0.420 20 M N 6.313 125.616 119.600 -0.496 0.000 2.318 20 M HA 0.378 4.858 4.480 0.000 0.000 0.347 20 M C -0.551 175.650 176.300 -0.165 0.000 1.175 20 M CA -0.254 54.799 55.300 -0.413 0.000 1.075 20 M CB 1.447 33.779 32.600 -0.447 0.000 1.614 20 M HN 0.919 nan 8.290 nan 0.000 0.456 21 C N 6.035 125.291 119.300 -0.074 0.000 2.632 21 C HA 0.218 4.678 4.460 0.000 0.000 0.415 21 C C 1.392 176.371 174.990 -0.018 0.000 1.332 21 C CA -0.552 58.447 59.018 -0.032 0.000 1.874 21 C CB -0.485 27.258 27.740 0.005 0.000 2.596 21 C HN 0.978 nan 8.230 nan 0.000 0.590 22 I N 3.081 123.639 120.570 -0.020 0.000 2.899 22 I HA 0.284 4.454 4.170 0.000 0.000 0.257 22 I C 0.959 177.076 176.117 0.001 0.000 1.115 22 I CA 0.951 62.245 61.300 -0.010 0.000 1.451 22 I CB -0.626 37.364 38.000 -0.017 0.000 1.251 22 I HN 0.650 nan 8.210 nan 0.000 0.456 23 R N -0.050 120.449 120.500 -0.001 0.000 2.584 23 R HA 0.403 4.743 4.340 0.000 0.000 0.276 23 R C -1.438 174.867 176.300 0.008 0.000 1.046 23 R CA -0.491 55.611 56.100 0.004 0.000 0.906 23 R CB 1.692 31.992 30.300 0.000 0.000 1.215 23 R HN -0.145 nan 8.270 nan 0.000 0.449 24 V N 6.490 126.412 119.914 0.014 0.000 2.408 24 V HA 0.341 4.461 4.120 0.000 0.000 0.267 24 V C -0.084 176.018 176.094 0.013 0.000 1.047 24 V CA -0.185 62.126 62.300 0.019 0.000 0.937 24 V CB 0.594 32.436 31.823 0.031 0.000 0.999 24 V HN 0.847 nan 8.190 nan 0.000 0.472 25 L N 6.671 127.905 121.223 0.017 0.000 2.779 25 L HA 0.239 4.579 4.340 0.000 0.000 0.239 25 L C 1.433 178.315 176.870 0.020 0.000 1.245 25 L CA 0.055 54.905 54.840 0.017 0.000 1.064 25 L CB -0.539 41.532 42.059 0.020 0.000 1.350 25 L HN 0.754 nan 8.230 nan 0.000 0.455 26 K N -0.114 120.297 120.400 0.018 0.000 3.206 26 K HA 0.234 4.554 4.320 0.000 0.000 0.284 26 K C 1.201 177.804 176.600 0.005 0.000 1.082 26 K CA 0.208 56.504 56.287 0.015 0.000 1.536 26 K CB -0.220 32.290 32.500 0.016 0.000 1.993 26 K HN 0.227 nan 8.250 nan 0.000 0.646 27 G N 0.175 108.974 108.800 -0.002 0.000 2.443 27 G HA2 -0.123 3.837 3.960 0.000 0.000 0.286 27 G HA3 -0.123 3.837 3.960 0.000 0.000 0.286 27 G C 0.701 175.595 174.900 -0.010 0.000 1.393 27 G CA 0.421 45.517 45.100 -0.007 0.000 1.080 27 G HN 0.541 nan 8.290 nan 0.000 0.566 28 S N -1.134 114.558 115.700 -0.013 0.000 2.607 28 S HA -0.001 4.469 4.470 0.000 0.000 0.224 28 S C 0.803 175.392 174.600 -0.019 0.000 0.969 28 S CA 0.853 59.046 58.200 -0.013 0.000 0.927 28 S CB -0.260 62.933 63.200 -0.012 0.000 0.772 28 S HN 0.965 nan 8.310 nan 0.000 0.533 29 N N -0.160 118.524 118.700 -0.027 0.000 2.815 29 N HA 0.193 4.933 4.740 0.000 0.000 0.212 29 N C -0.617 174.857 175.510 -0.061 0.000 1.306 29 N CA 0.029 53.056 53.050 -0.038 0.000 1.744 29 N CB -0.603 37.862 38.487 -0.036 0.000 1.438 29 N HN 0.303 nan 8.380 nan 0.000 0.632 30 A N 0.680 123.465 122.820 -0.058 0.000 2.488 30 A HA 0.381 4.701 4.320 0.000 0.000 0.249 30 A C 1.223 178.716 177.584 -0.152 0.000 1.083 30 A CA -0.142 51.843 52.037 -0.087 0.000 0.768 30 A CB 0.565 19.538 19.000 -0.045 0.000 1.017 30 A HN 0.295 nan 8.150 nan 0.000 0.496 31 K N 1.028 121.246 120.400 -0.303 0.000 2.002 31 K HA -0.032 4.288 4.320 0.000 0.000 0.209 31 K C -0.253 176.035 176.600 -0.520 0.000 1.048 31 K CA 1.942 57.875 56.287 -0.590 0.000 0.930 31 K CB -0.258 31.556 32.500 -1.144 0.000 0.714 31 K HN 0.807 nan 8.250 nan 0.000 0.438 32 Y N -2.454 117.855 120.300 0.014 0.000 2.705 32 Y HA 0.701 5.251 4.550 0.000 0.000 0.332 32 Y C -0.957 174.952 175.900 0.016 0.000 1.157 32 Y CA -1.837 56.272 58.100 0.015 0.000 1.091 32 Y CB 1.738 40.209 38.460 0.017 0.000 1.301 32 Y HN -0.184 nan 8.280 nan 0.000 0.488 33 A N 0.508 123.452 122.820 0.206 0.000 2.427 33 A HA 0.676 4.996 4.320 0.000 0.000 0.298 33 A C -0.765 176.878 177.584 0.098 0.000 1.036 33 A CA -0.536 51.572 52.037 0.118 0.000 0.701 33 A CB 1.753 20.799 19.000 0.077 0.000 1.250 33 A HN 0.679 nan 8.150 nan 0.000 0.412 34 T N 0.099 114.703 114.554 0.084 0.000 2.864 34 T HA 0.594 4.944 4.350 0.000 0.000 0.276 34 T C 0.359 175.093 174.700 0.056 0.000 1.006 34 T CA 0.281 62.421 62.100 0.067 0.000 0.970 34 T CB 0.688 69.598 68.868 0.071 0.000 1.420 34 T HN 1.708 nan 8.240 nan 0.000 0.601 35 V N 0.589 120.537 119.914 0.057 0.000 2.843 35 V HA 0.414 4.534 4.120 0.000 0.000 0.305 35 V C 1.574 177.709 176.094 0.068 0.000 1.120 35 V CA 0.427 62.755 62.300 0.047 0.000 1.254 35 V CB -0.510 31.355 31.823 0.070 0.000 0.901 35 V HN 1.383 nan 8.190 nan 0.000 0.503 36 G N 2.157 110.994 108.800 0.062 0.000 2.225 36 G HA2 -0.218 3.742 3.960 0.000 0.000 0.254 36 G HA3 -0.218 3.742 3.960 0.000 0.000 0.254 36 G C -0.029 174.992 174.900 0.202 0.000 0.988 36 G CA 0.335 45.543 45.100 0.180 0.000 0.625 36 G HN 0.922 nan 8.290 nan 0.000 0.527 37 D N 0.435 120.895 120.400 0.099 0.000 2.313 37 D HA 0.521 5.161 4.640 0.000 0.000 0.247 37 D C 0.960 177.292 176.300 0.054 0.000 1.094 37 D CA 0.491 54.545 54.000 0.090 0.000 0.925 37 D CB 1.867 42.707 40.800 0.065 0.000 1.188 37 D HN 0.812 nan 8.370 nan 0.000 0.430 38 V N -0.789 119.166 119.914 0.069 0.000 2.713 38 V HA 0.775 4.895 4.120 0.000 0.000 0.307 38 V C 0.124 176.227 176.094 0.016 0.000 1.052 38 V CA -0.762 61.559 62.300 0.035 0.000 0.967 38 V CB 1.330 33.197 31.823 0.075 0.000 1.019 38 V HN 0.503 nan 8.190 nan 0.000 0.459 39 I N 0.473 121.039 120.570 -0.007 0.000 2.827 39 I HA 0.765 4.935 4.170 0.000 0.000 0.298 39 I C -0.714 175.392 176.117 -0.018 0.000 1.235 39 I CA -1.168 60.128 61.300 -0.008 0.000 1.021 39 I CB 2.109 40.102 38.000 -0.011 0.000 1.259 39 I HN 0.430 nan 8.210 nan 0.000 0.427 40 V N 3.383 123.288 119.914 -0.014 0.000 2.649 40 V HA 0.835 4.955 4.120 0.000 0.000 0.292 40 V C 0.559 176.634 176.094 -0.032 0.000 1.055 40 V CA 0.201 62.488 62.300 -0.021 0.000 1.023 40 V CB 1.002 32.816 31.823 -0.015 0.000 0.992 40 V HN 1.023 nan 8.190 nan 0.000 0.480 41 A N 3.209 126.002 122.820 -0.045 0.000 2.610 41 A HA 0.771 5.091 4.320 0.000 0.000 0.291 41 A C -0.703 176.837 177.584 -0.074 0.000 1.086 41 A CA -0.477 51.520 52.037 -0.066 0.000 0.677 41 A CB 1.962 20.913 19.000 -0.082 0.000 1.278 41 A HN 0.718 nan 8.150 nan 0.000 0.414 42 S N 0.149 115.789 115.700 -0.099 0.000 2.454 42 S HA 0.533 5.003 4.470 0.000 0.000 0.306 42 S C -0.479 174.045 174.600 -0.125 0.000 1.100 42 S CA -0.429 57.714 58.200 -0.095 0.000 1.087 42 S CB 0.856 64.004 63.200 -0.086 0.000 1.019 42 S HN 1.153 nan 8.310 nan 0.000 0.480 43 V N 7.419 127.278 119.914 -0.092 0.000 2.390 43 V HA 0.156 4.276 4.120 0.000 0.000 0.260 43 V C 1.227 177.268 176.094 -0.088 0.000 1.043 43 V CA 0.040 62.286 62.300 -0.090 0.000 1.047 43 V CB 0.176 31.965 31.823 -0.058 0.000 1.066 43 V HN 0.812 nan 8.190 nan 0.000 0.481 44 K N 3.523 123.844 120.400 -0.131 0.000 2.361 44 K HA 0.100 4.420 4.320 0.000 0.000 0.196 44 K C 0.650 177.245 176.600 -0.007 0.000 1.039 44 K CA 0.458 56.694 56.287 -0.086 0.000 1.001 44 K CB 0.474 32.860 32.500 -0.190 0.000 0.795 44 K HN 0.974 nan 8.250 nan 0.000 0.495 45 E N -1.210 118.982 120.200 -0.013 0.000 2.380 45 E HA 0.589 4.939 4.350 0.000 0.000 0.281 45 E C -1.809 174.793 176.600 0.003 0.000 0.999 45 E CA -0.937 55.471 56.400 0.013 0.000 0.800 45 E CB 1.711 31.438 29.700 0.044 0.000 1.228 45 E HN -0.070 nan 8.360 nan 0.000 0.436 46 A N 2.256 125.080 122.820 0.007 0.000 2.604 46 A HA 0.593 4.913 4.320 0.000 0.000 0.295 46 A C -1.377 176.213 177.584 0.011 0.000 1.067 46 A CA -0.819 51.221 52.037 0.005 0.000 0.683 46 A CB 0.909 19.905 19.000 -0.006 0.000 1.281 46 A HN 0.494 nan 8.150 nan 0.000 0.407 47 I N 1.891 122.470 120.570 0.015 0.000 2.752 47 I HA 0.255 4.425 4.170 0.000 0.000 0.287 47 I C -1.804 174.320 176.117 0.012 0.000 1.188 47 I CA -1.225 60.085 61.300 0.017 0.000 1.427 47 I CB 0.003 38.018 38.000 0.025 0.000 1.365 47 I HN 0.396 nan 8.210 nan 0.000 0.585 48 P HA -0.012 nan 4.420 nan 0.000 0.264 48 P C -0.306 176.998 177.300 0.007 0.000 1.179 48 P CA -0.077 63.028 63.100 0.008 0.000 0.763 48 P CB 0.149 31.854 31.700 0.008 0.000 0.806 49 R N -0.178 120.325 120.500 0.005 0.000 3.460 49 R HA -0.201 4.139 4.340 0.000 0.000 0.254 49 R C 0.345 176.648 176.300 0.005 0.000 1.028 49 R CA 0.775 56.878 56.100 0.004 0.000 0.688 49 R CB -2.667 27.635 30.300 0.004 0.000 1.062 49 R HN 0.544 nan 8.270 nan 0.000 0.463 50 G N -0.864 107.939 108.800 0.004 0.000 2.616 50 G HA2 0.483 4.443 3.960 0.000 0.000 0.268 50 G HA3 0.483 4.443 3.960 0.000 0.000 0.268 50 G C 1.123 176.022 174.900 -0.001 0.000 1.213 50 G CA -0.248 44.854 45.100 0.004 0.000 0.926 50 G HN 0.370 nan 8.290 nan 0.000 0.523 51 A N -0.947 121.871 122.820 -0.003 0.000 2.172 51 A HA 0.346 4.666 4.320 0.000 0.000 0.216 51 A C 0.706 178.283 177.584 -0.011 0.000 1.154 51 A CA 0.967 53.000 52.037 -0.007 0.000 0.701 51 A CB -0.170 18.825 19.000 -0.009 0.000 0.789 51 A HN 0.621 nan 8.150 nan 0.000 0.465 52 V N -0.255 119.652 119.914 -0.013 0.000 2.888 52 V HA 0.412 4.532 4.120 0.000 0.000 0.309 52 V C -0.987 175.098 176.094 -0.015 0.000 1.114 52 V CA -1.117 61.173 62.300 -0.017 0.000 0.940 52 V CB 2.208 34.016 31.823 -0.026 0.000 1.021 52 V HN 0.344 nan 8.190 nan 0.000 0.426 53 K N 1.262 121.652 120.400 -0.015 0.000 2.185 53 K HA 0.588 4.908 4.320 0.000 0.000 0.240 53 K C -0.183 176.407 176.600 -0.017 0.000 0.983 53 K CA -0.798 55.482 56.287 -0.012 0.000 0.873 53 K CB 0.938 33.432 32.500 -0.009 0.000 1.118 53 K HN 0.651 nan 8.250 nan 0.000 0.441 54 E N 0.194 120.386 120.200 -0.013 0.000 2.437 54 E HA 0.093 4.443 4.350 0.000 0.000 0.263 54 E C 0.770 177.360 176.600 -0.017 0.000 1.030 54 E CA 1.046 57.436 56.400 -0.016 0.000 0.934 54 E CB 0.207 29.904 29.700 -0.006 0.000 0.943 54 E HN 0.773 nan 8.360 nan 0.000 0.444 55 G N 2.889 111.674 108.800 -0.024 0.000 2.284 55 G HA2 -0.289 3.671 3.960 0.000 0.000 0.261 55 G HA3 -0.289 3.671 3.960 0.000 0.000 0.261 55 G C -0.073 174.812 174.900 -0.024 0.000 0.997 55 G CA 0.334 45.421 45.100 -0.021 0.000 0.621 55 G HN 0.614 nan 8.290 nan 0.000 0.534 56 D N 0.748 121.133 120.400 -0.026 0.000 2.531 56 D HA 0.373 5.013 4.640 0.000 0.000 0.239 56 D C 0.641 176.921 176.300 -0.033 0.000 1.144 56 D CA 0.228 54.213 54.000 -0.026 0.000 0.869 56 D CB 1.280 42.064 40.800 -0.026 0.000 1.160 56 D HN 0.219 nan 8.370 nan 0.000 0.484 57 V N 3.931 123.829 119.914 -0.028 0.000 2.461 57 V HA 0.388 4.508 4.120 0.000 0.000 0.275 57 V C 0.453 176.529 176.094 -0.030 0.000 1.047 57 V CA -0.315 61.967 62.300 -0.030 0.000 0.955 57 V CB 1.032 32.841 31.823 -0.022 0.000 0.988 57 V HN 0.411 nan 8.190 nan 0.000 0.471 58 V N 2.876 122.768 119.914 -0.037 0.000 3.159 58 V HA 0.705 4.825 4.120 0.000 0.000 0.308 58 V C -0.807 175.265 176.094 -0.037 0.000 1.190 58 V CA -1.273 61.005 62.300 -0.036 0.000 1.037 58 V CB 2.333 34.130 31.823 -0.044 0.000 1.060 58 V HN 0.705 nan 8.190 nan 0.000 0.437 59 K N 1.331 121.711 120.400 -0.032 0.000 2.123 59 K HA 0.933 5.253 4.320 0.000 0.000 0.259 59 K C -0.288 176.283 176.600 -0.049 0.000 0.960 59 K CA -0.135 56.134 56.287 -0.031 0.000 0.872 59 K CB 2.029 34.521 32.500 -0.013 0.000 1.079 59 K HN 1.255 nan 8.250 nan 0.000 0.440 60 A N 0.985 123.769 122.820 -0.060 0.000 2.529 60 A HA 0.700 5.020 4.320 0.000 0.000 0.296 60 A C -1.742 175.769 177.584 -0.122 0.000 1.205 60 A CA -0.709 51.268 52.037 -0.099 0.000 0.671 60 A CB 1.835 20.773 19.000 -0.104 0.000 1.301 60 A HN 0.430 nan 8.150 nan 0.000 0.450 61 V N 0.481 120.277 119.914 -0.197 0.000 2.623 61 V HA 0.565 4.685 4.120 0.000 0.000 0.304 61 V C -0.897 175.061 176.094 -0.227 0.000 1.054 61 V CA -0.557 61.588 62.300 -0.259 0.000 0.882 61 V CB 1.500 32.971 31.823 -0.586 0.000 1.002 61 V HN 0.990 nan 8.190 nan 0.000 0.424 62 V N 7.382 127.211 119.914 -0.142 0.000 2.540 62 V HA 0.113 4.233 4.120 0.000 0.000 0.297 62 V C 1.195 177.209 176.094 -0.134 0.000 1.024 62 V CA 1.189 63.424 62.300 -0.109 0.000 1.105 62 V CB 1.220 33.017 31.823 -0.043 0.000 0.938 62 V HN 1.093 nan 8.190 nan 0.000 0.482 63 V N 2.384 122.201 119.914 -0.162 0.000 3.562 63 V HA 0.500 4.620 4.120 0.000 0.000 0.270 63 V C 0.611 176.537 176.094 -0.281 0.000 1.418 63 V CA 0.026 62.209 62.300 -0.195 0.000 1.033 63 V CB 0.084 31.768 31.823 -0.232 0.000 0.820 63 V HN 0.738 nan 8.190 nan 0.000 0.441 64 R N 0.303 120.637 120.500 -0.275 0.000 2.626 64 R HA 0.694 5.034 4.340 0.000 0.000 0.274 64 R C -1.172 175.101 176.300 -0.045 0.000 1.031 64 R CA 0.405 56.268 56.100 -0.395 0.000 0.898 64 R CB 2.274 32.128 30.300 -0.743 0.000 1.222 64 R HN 0.422 nan 8.270 nan 0.000 0.455 65 T N -0.531 114.140 114.554 0.196 0.000 2.923 65 T HA 0.293 4.643 4.350 0.000 0.000 0.311 65 T C 0.236 175.039 174.700 0.170 0.000 1.183 65 T CA -0.856 61.332 62.100 0.146 0.000 1.020 65 T CB 1.774 70.706 68.868 0.107 0.000 1.165 65 T HN 0.434 nan 8.240 nan 0.000 0.482 66 K N 1.019 121.473 120.400 0.090 0.000 2.167 66 K HA 0.062 4.382 4.320 0.000 0.000 0.203 66 K C 0.752 177.370 176.600 0.030 0.000 1.052 66 K CA 0.585 56.909 56.287 0.062 0.000 0.956 66 K CB -0.128 32.393 32.500 0.034 0.000 0.735 66 K HN 0.441 nan 8.250 nan 0.000 0.451 67 K N 3.432 123.842 120.400 0.016 0.000 2.339 67 K HA -0.029 4.291 4.320 0.000 0.000 0.286 67 K C -0.086 176.520 176.600 0.011 0.000 1.050 67 K CA -0.122 56.162 56.287 -0.004 0.000 0.956 67 K CB 0.567 33.047 32.500 -0.033 0.000 0.990 67 K HN 0.050 nan 8.250 nan 0.000 0.475 68 E N 3.221 123.418 120.200 -0.005 0.000 2.392 68 E HA 0.072 4.422 4.350 0.000 0.000 0.264 68 E C -0.727 175.876 176.600 0.004 0.000 1.024 68 E CA -0.425 55.968 56.400 -0.013 0.000 0.903 68 E CB 0.591 30.273 29.700 -0.030 0.000 0.963 68 E HN 0.221 nan 8.360 nan 0.000 0.432 69 V N 2.563 122.484 119.914 0.012 0.000 2.472 69 V HA 0.276 4.396 4.120 0.000 0.000 0.290 69 V C 0.233 176.334 176.094 0.012 0.000 1.037 69 V CA -0.948 61.368 62.300 0.027 0.000 0.908 69 V CB 1.023 32.879 31.823 0.055 0.000 0.985 69 V HN 0.544 nan 8.190 nan 0.000 0.454 70 K N 4.377 124.787 120.400 0.016 0.000 2.234 70 K HA 0.476 4.796 4.320 0.000 0.000 0.277 70 K C -0.287 176.322 176.600 0.015 0.000 1.038 70 K CA -0.681 55.612 56.287 0.010 0.000 0.888 70 K CB 0.961 33.467 32.500 0.010 0.000 1.091 70 K HN 0.476 nan 8.250 nan 0.000 0.467 71 R N 3.114 123.620 120.500 0.010 0.000 2.490 71 R HA 0.071 4.411 4.340 0.000 0.000 0.280 71 R C -1.643 174.663 176.300 0.011 0.000 1.077 71 R CA -1.983 54.125 56.100 0.013 0.000 1.065 71 R CB 0.008 30.314 30.300 0.010 0.000 1.003 71 R HN 0.484 nan 8.270 nan 0.000 0.470 72 P HA -0.142 nan 4.420 nan 0.000 0.223 72 P C -0.063 177.242 177.300 0.008 0.000 1.144 72 P CA 1.160 64.266 63.100 0.011 0.000 0.783 72 P CB 0.101 31.808 31.700 0.012 0.000 0.771 73 D N -2.149 118.255 120.400 0.007 0.000 2.325 73 D HA 0.242 4.882 4.640 0.000 0.000 0.225 73 D C 1.428 177.729 176.300 0.002 0.000 1.096 73 D CA 0.355 54.358 54.000 0.004 0.000 0.844 73 D CB -0.525 40.278 40.800 0.004 0.000 0.925 73 D HN 0.186 nan 8.370 nan 0.000 0.513 74 G N 0.200 109.001 108.800 0.002 0.000 2.241 74 G HA2 -0.329 3.631 3.960 0.000 0.000 0.244 74 G HA3 -0.329 3.631 3.960 0.000 0.000 0.244 74 G C 0.570 175.467 174.900 -0.004 0.000 0.998 74 G CA 0.266 45.366 45.100 -0.000 0.000 0.621 74 G HN 0.816 nan 8.290 nan 0.000 0.519 75 S N 0.335 116.032 115.700 -0.005 0.000 2.614 75 S HA 0.847 5.317 4.470 0.000 0.000 0.265 75 S C 0.353 174.944 174.600 -0.015 0.000 1.303 75 S CA 1.004 59.197 58.200 -0.011 0.000 1.000 75 S CB 1.869 65.062 63.200 -0.011 0.000 0.935 75 S HN 2.069 nan 8.310 nan 0.000 0.551 76 A N 1.771 124.575 122.820 -0.027 0.000 2.530 76 A HA 0.905 5.225 4.320 0.000 0.000 0.288 76 A C -0.928 176.617 177.584 -0.065 0.000 1.172 76 A CA -0.814 51.202 52.037 -0.035 0.000 0.733 76 A CB 1.448 20.429 19.000 -0.032 0.000 1.320 76 A HN 1.067 nan 8.150 nan 0.000 0.419 77 I N 0.095 120.612 120.570 -0.088 0.000 2.752 77 I HA 0.464 4.634 4.170 0.000 0.000 0.290 77 I C -1.529 174.456 176.117 -0.220 0.000 1.507 77 I CA -0.246 60.947 61.300 -0.178 0.000 1.038 77 I CB 2.038 39.927 38.000 -0.184 0.000 1.390 77 I HN 1.093 nan 8.210 nan 0.000 0.435 78 R N 4.725 125.014 120.500 -0.351 0.000 2.707 78 R HA 0.743 5.083 4.340 0.000 0.000 0.272 78 R C -2.144 173.857 176.300 -0.499 0.000 1.011 78 R CA -0.639 55.287 56.100 -0.290 0.000 0.893 78 R CB 1.807 32.045 30.300 -0.103 0.000 1.233 78 R HN 0.231 nan 8.270 nan 0.000 0.464 79 F N 0.065 120.015 119.950 0.000 0.000 2.557 79 F HA 0.358 4.885 4.527 0.000 0.000 0.336 79 F C 0.866 176.667 175.800 0.002 0.000 1.058 79 F CA -0.982 57.020 58.000 0.003 0.000 0.988 79 F CB 1.251 40.254 39.000 0.004 0.000 1.275 79 F HN 0.543 nan 8.300 nan 0.000 0.488 80 D N -0.141 120.386 120.400 0.212 0.000 2.363 80 D HA 0.031 4.671 4.640 0.000 0.000 0.220 80 D C -0.320 176.038 176.300 0.097 0.000 0.994 80 D CA 0.985 55.052 54.000 0.112 0.000 0.890 80 D CB -0.261 40.590 40.800 0.085 0.000 0.906 80 D HN 0.546 nan 8.370 nan 0.000 0.530 81 D N -1.254 119.217 120.400 0.119 0.000 2.583 81 D HA 0.184 4.824 4.640 0.000 0.000 0.248 81 D C -0.869 175.463 176.300 0.053 0.000 1.209 81 D CA -0.815 53.226 54.000 0.069 0.000 0.848 81 D CB 0.274 41.103 40.800 0.047 0.000 1.431 81 D HN -0.373 nan 8.370 nan 0.000 0.436 82 N N -0.724 117.995 118.700 0.031 0.000 2.425 82 N HA 0.700 5.440 4.740 0.000 0.000 0.268 82 N C -0.965 174.532 175.510 -0.023 0.000 0.991 82 N CA -0.351 52.704 53.050 0.009 0.000 0.931 82 N CB 1.637 40.138 38.487 0.023 0.000 1.130 82 N HN 0.642 nan 8.380 nan 0.000 0.493 83 A N 0.946 123.723 122.820 -0.072 0.000 2.469 83 A HA 0.972 5.292 4.320 0.000 0.000 0.299 83 A C -1.210 176.297 177.584 -0.129 0.000 1.098 83 A CA -0.638 51.336 52.037 -0.104 0.000 0.737 83 A CB 1.489 20.402 19.000 -0.146 0.000 1.312 83 A HN 0.675 nan 8.150 nan 0.000 0.414 84 A N 0.037 122.775 122.820 -0.136 0.000 2.612 84 A HA 0.674 4.994 4.320 0.000 0.000 0.293 84 A C -1.576 175.903 177.584 -0.175 0.000 1.075 84 A CA -0.393 51.549 52.037 -0.157 0.000 0.680 84 A CB 1.105 20.029 19.000 -0.128 0.000 1.279 84 A HN 1.456 nan 8.150 nan 0.000 0.411 85 V N 2.144 121.936 119.914 -0.203 0.000 2.384 85 V HA 0.350 4.470 4.120 0.000 0.000 0.287 85 V C -0.190 175.800 176.094 -0.172 0.000 1.020 85 V CA -0.272 61.907 62.300 -0.202 0.000 0.850 85 V CB 1.089 32.775 31.823 -0.228 0.000 0.987 85 V HN 0.695 nan 8.190 nan 0.000 0.436 86 I N 6.524 127.011 120.570 -0.138 0.000 2.648 86 I HA 0.218 4.388 4.170 0.000 0.000 0.284 86 I C 0.307 176.369 176.117 -0.091 0.000 1.153 86 I CA 0.822 62.059 61.300 -0.105 0.000 1.426 86 I CB 0.326 38.276 38.000 -0.084 0.000 1.381 86 I HN 0.538 nan 8.210 nan 0.000 0.571 87 I N 1.779 122.308 120.570 -0.069 0.000 3.002 87 I HA 0.579 4.749 4.170 0.000 0.000 0.310 87 I C -0.241 175.866 176.117 -0.017 0.000 1.087 87 I CA -1.247 60.028 61.300 -0.041 0.000 1.017 87 I CB 1.614 39.597 38.000 -0.029 0.000 1.226 87 I HN 0.374 nan 8.210 nan 0.000 0.443 88 N N 2.260 120.960 118.700 0.000 0.000 2.415 88 N HA 0.013 4.753 4.740 0.000 0.000 0.248 88 N C 0.470 175.990 175.510 0.015 0.000 1.271 88 N CA 0.242 53.296 53.050 0.007 0.000 0.913 88 N CB 0.538 39.033 38.487 0.013 0.000 1.129 88 N HN 0.712 nan 8.380 nan 0.000 0.444 89 N N 0.759 119.466 118.700 0.011 0.000 2.459 89 N HA -0.073 4.667 4.740 0.000 0.000 0.181 89 N C 0.395 175.916 175.510 0.019 0.000 1.046 89 N CA 0.628 53.686 53.050 0.013 0.000 0.904 89 N CB 0.146 38.636 38.487 0.006 0.000 0.964 89 N HN 0.480 nan 8.380 nan 0.000 0.444 90 Q N 0.341 120.152 119.800 0.020 0.000 2.482 90 Q HA 0.187 4.527 4.340 0.000 0.000 0.209 90 Q C 0.151 176.174 176.000 0.039 0.000 0.961 90 Q CA -0.079 55.736 55.803 0.021 0.000 0.945 90 Q CB 0.056 28.803 28.738 0.015 0.000 1.012 90 Q HN 0.154 nan 8.270 nan 0.000 0.515 91 L N 0.507 121.766 121.223 0.060 0.000 3.898 91 L HA -0.237 4.103 4.340 0.000 0.000 0.407 91 L C -0.775 176.182 176.870 0.145 0.000 1.207 91 L CA 1.001 55.915 54.840 0.124 0.000 0.931 91 L CB -2.180 39.965 42.059 0.144 0.000 2.014 91 L HN 0.352 nan 8.230 nan 0.000 0.858 92 E N 1.544 121.793 120.200 0.081 0.000 2.191 92 E HA 0.419 4.769 4.350 0.000 0.000 0.274 92 E C -2.035 174.585 176.600 0.033 0.000 0.948 92 E CA -1.965 54.477 56.400 0.069 0.000 0.802 92 E CB 1.465 31.190 29.700 0.041 0.000 1.137 92 E HN 0.029 nan 8.360 nan 0.000 0.397 93 P HA -0.013 nan 4.420 nan 0.000 0.265 93 P C 0.255 177.539 177.300 -0.028 0.000 1.222 93 P CA 0.257 63.340 63.100 -0.029 0.000 0.767 93 P CB 0.937 32.611 31.700 -0.043 0.000 0.801 94 R N 3.014 123.492 120.500 -0.036 0.000 2.126 94 R HA -0.073 4.267 4.340 0.000 0.000 0.224 94 R C 1.492 177.773 176.300 -0.032 0.000 1.128 94 R CA 1.583 57.665 56.100 -0.030 0.000 0.895 94 R CB -1.062 29.218 30.300 -0.034 0.000 0.817 94 R HN 0.569 nan 8.270 nan 0.000 0.435 95 G N 0.381 109.153 108.800 -0.046 0.000 2.559 95 G HA2 0.006 3.966 3.960 0.000 0.000 0.235 95 G HA3 0.006 3.966 3.960 0.000 0.000 0.235 95 G C 0.739 175.614 174.900 -0.043 0.000 1.266 95 G CA 0.224 45.298 45.100 -0.044 0.000 0.847 95 G HN 0.482 nan 8.290 nan 0.000 0.583 96 T N -0.139 114.400 114.554 -0.024 0.000 5.611 96 T HA 0.048 4.398 4.350 0.000 0.000 0.362 96 T C 1.245 175.929 174.700 -0.027 0.000 0.956 96 T CA 0.032 62.123 62.100 -0.015 0.000 0.994 96 T CB -0.191 68.680 68.868 0.005 0.000 1.461 96 T HN 0.672 nan 8.240 nan 0.000 0.375 97 R N 1.129 121.631 120.500 0.004 0.000 2.560 97 R HA 0.055 4.395 4.340 0.000 0.000 0.296 97 R C 0.023 176.294 176.300 -0.049 0.000 0.873 97 R CA 0.087 56.198 56.100 0.019 0.000 1.140 97 R CB -0.710 29.640 30.300 0.083 0.000 0.875 97 R HN 0.558 nan 8.270 nan 0.000 0.419 98 V N 5.439 125.287 119.914 -0.110 0.000 2.837 98 V HA 0.765 4.885 4.120 0.000 0.000 0.310 98 V C -0.738 175.250 176.094 -0.177 0.000 1.059 98 V CA -0.563 61.554 62.300 -0.304 0.000 1.004 98 V CB 1.272 32.952 31.823 -0.238 0.000 1.045 98 V HN 0.653 nan 8.190 nan 0.000 0.465 99 F N 1.335 121.261 119.950 -0.040 0.000 2.599 99 F HA 1.015 5.542 4.527 0.000 0.000 0.311 99 F C 0.183 175.954 175.800 -0.049 0.000 1.076 99 F CA -0.572 57.407 58.000 -0.035 0.000 0.937 99 F CB 1.354 40.340 39.000 -0.023 0.000 1.282 99 F HN 1.295 nan 8.300 nan 0.000 0.460 100 G N 1.217 110.124 108.800 0.178 0.000 2.785 100 G HA2 0.105 4.065 3.960 0.000 0.000 0.686 100 G HA3 0.105 4.065 3.960 0.000 0.000 0.686 100 G C -3.279 171.615 174.900 -0.010 0.000 1.155 100 G CA -1.359 43.781 45.100 0.067 0.000 0.760 100 G HN 0.603 nan 8.290 nan 0.000 0.624 101 P HA 0.451 nan 4.420 nan 0.000 0.271 101 P C 0.384 177.594 177.300 -0.150 0.000 1.238 101 P CA 0.272 63.379 63.100 0.012 0.000 0.794 101 P CB 0.754 32.569 31.700 0.192 0.000 0.959 102 V N -4.017 115.858 119.914 -0.065 0.000 3.114 102 V HA 0.857 4.977 4.120 0.000 0.000 0.308 102 V C -0.670 175.462 176.094 0.065 0.000 1.168 102 V CA -1.573 60.653 62.300 -0.123 0.000 1.015 102 V CB 1.385 33.155 31.823 -0.088 0.000 1.050 102 V HN 0.614 nan 8.190 nan 0.000 0.433 103 A N 1.821 124.687 122.820 0.076 0.000 2.371 103 A HA 0.555 4.875 4.320 0.000 0.000 0.257 103 A C 1.106 178.759 177.584 0.115 0.000 1.089 103 A CA -0.447 51.699 52.037 0.182 0.000 0.794 103 A CB 0.309 19.425 19.000 0.192 0.000 1.029 103 A HN 0.926 nan 8.150 nan 0.000 0.488 104 R N 0.985 121.551 120.500 0.110 0.000 2.241 104 R HA -0.126 4.214 4.340 0.000 0.000 0.224 104 R C 0.822 177.170 176.300 0.079 0.000 1.101 104 R CA 1.467 57.616 56.100 0.081 0.000 0.995 104 R CB -0.076 30.263 30.300 0.065 0.000 0.870 104 R HN 0.813 nan 8.270 nan 0.000 0.463 105 E N 1.106 121.359 120.200 0.087 0.000 2.209 105 E HA -0.131 4.219 4.350 0.000 0.000 0.196 105 E C 1.799 178.466 176.600 0.112 0.000 0.993 105 E CA 0.794 57.246 56.400 0.087 0.000 0.819 105 E CB -0.225 29.528 29.700 0.088 0.000 0.745 105 E HN 0.273 nan 8.360 nan 0.000 0.477 106 L N -0.032 121.271 121.223 0.134 0.000 2.191 106 L HA -0.182 4.158 4.340 0.000 0.000 0.212 106 L C 2.383 179.359 176.870 0.177 0.000 1.103 106 L CA 0.966 55.941 54.840 0.225 0.000 0.769 106 L CB -0.252 41.914 42.059 0.178 0.000 0.908 106 L HN 0.031 nan 8.230 nan 0.000 0.438 107 R N 0.783 121.344 120.500 0.103 0.000 2.070 107 R HA -0.168 4.172 4.340 0.000 0.000 0.232 107 R C 2.118 178.436 176.300 0.030 0.000 1.138 107 R CA 1.660 57.796 56.100 0.061 0.000 0.936 107 R CB -0.228 30.101 30.300 0.048 0.000 0.839 107 R HN 0.375 nan 8.270 nan 0.000 0.429 108 E N -0.047 120.172 120.200 0.032 0.000 2.265 108 E HA -0.148 4.202 4.350 0.000 0.000 0.196 108 E C 1.390 177.980 176.600 -0.016 0.000 0.996 108 E CA 0.741 57.147 56.400 0.010 0.000 0.832 108 E CB 0.107 29.819 29.700 0.021 0.000 0.756 108 E HN 0.176 nan 8.360 nan 0.000 0.491 109 K N -0.438 119.957 120.400 -0.009 0.000 2.400 109 K HA 0.066 4.386 4.320 0.000 0.000 0.194 109 K C 1.128 177.540 176.600 -0.313 0.000 1.033 109 K CA 0.738 56.972 56.287 -0.090 0.000 1.021 109 K CB 0.908 33.436 32.500 0.047 0.000 0.808 109 K HN 0.256 nan 8.250 nan 0.000 0.505 110 G N 1.523 110.181 108.800 -0.236 0.000 2.140 110 G HA2 -0.210 3.750 3.960 0.000 0.000 0.211 110 G HA3 -0.210 3.750 3.960 0.000 0.000 0.211 110 G C -0.153 174.528 174.900 -0.365 0.000 1.013 110 G CA -0.484 44.446 45.100 -0.282 0.000 0.705 110 G HN 0.186 nan 8.290 nan 0.000 0.508 111 F N 1.015 120.961 119.950 -0.006 0.000 2.980 111 F HA 0.414 4.941 4.527 0.000 0.000 0.299 111 F C 2.208 178.001 175.800 -0.011 0.000 1.211 111 F CA -0.716 57.277 58.000 -0.011 0.000 1.328 111 F CB 0.127 39.117 39.000 -0.016 0.000 1.154 111 F HN 0.085 nan 8.300 nan 0.000 0.528 112 M N -0.665 118.993 119.600 0.097 0.000 2.192 112 M HA -0.258 4.222 4.480 0.000 0.000 0.259 112 M C 2.329 178.670 176.300 0.068 0.000 1.071 112 M CA 1.440 56.779 55.300 0.065 0.000 1.082 112 M CB -0.670 31.947 32.600 0.028 0.000 1.373 112 M HN 0.188 nan 8.290 nan 0.000 0.408 113 K N 0.506 120.955 120.400 0.082 0.000 2.032 113 K HA -0.131 4.189 4.320 0.000 0.000 0.209 113 K C 1.880 178.505 176.600 0.043 0.000 1.048 113 K CA 1.275 57.597 56.287 0.057 0.000 0.927 113 K CB -0.299 32.238 32.500 0.061 0.000 0.712 113 K HN 0.365 nan 8.250 nan 0.000 0.441 114 I N 0.837 121.441 120.570 0.056 0.000 2.333 114 I HA -0.152 4.018 4.170 0.000 0.000 0.246 114 I C 2.506 178.630 176.117 0.012 0.000 1.106 114 I CA 0.852 62.154 61.300 0.004 0.000 1.411 114 I CB -1.919 36.053 38.000 -0.046 0.000 1.082 114 I HN -0.112 nan 8.210 nan 0.000 0.420 115 V N -0.358 119.582 119.914 0.044 0.000 2.594 115 V HA -0.196 3.924 4.120 0.000 0.000 0.253 115 V C 2.756 178.869 176.094 0.031 0.000 1.069 115 V CA 2.019 64.343 62.300 0.040 0.000 1.082 115 V CB -1.197 30.660 31.823 0.057 0.000 0.680 115 V HN 0.460 nan 8.190 nan 0.000 0.469 116 S N 1.187 116.906 115.700 0.031 0.000 2.335 116 S HA -0.096 4.374 4.470 0.000 0.000 0.216 116 S C 1.786 176.398 174.600 0.020 0.000 1.032 116 S CA 1.878 60.093 58.200 0.025 0.000 1.000 116 S CB -0.718 62.497 63.200 0.024 0.000 0.928 116 S HN 0.601 nan 8.310 nan 0.000 0.434 117 L N 1.712 122.943 121.223 0.013 0.000 2.633 117 L HA 0.198 4.538 4.340 0.000 0.000 0.235 117 L C 0.995 177.870 176.870 0.009 0.000 1.163 117 L CA 0.153 54.998 54.840 0.008 0.000 0.859 117 L CB -0.721 41.334 42.059 -0.008 0.000 0.973 117 L HN 0.365 nan 8.230 nan 0.000 0.451 118 A N 0.339 123.165 122.820 0.010 0.000 2.366 118 A HA 0.348 4.668 4.320 0.000 0.000 0.272 118 A C -1.081 176.522 177.584 0.032 0.000 1.135 118 A CA -1.149 50.895 52.037 0.013 0.000 0.804 118 A CB 0.048 19.054 19.000 0.009 0.000 1.064 118 A HN 0.008 nan 8.150 nan 0.000 0.499 119 P HA -0.079 nan 4.420 nan 0.000 0.222 119 P C 0.192 177.520 177.300 0.048 0.000 1.147 119 P CA 1.204 64.336 63.100 0.054 0.000 0.790 119 P CB 0.350 32.094 31.700 0.074 0.000 0.780 120 E N -1.664 118.566 120.200 0.049 0.000 2.401 120 E HA 0.331 4.681 4.350 0.000 0.000 0.283 120 E C -2.037 174.601 176.600 0.063 0.000 1.053 120 E CA -0.639 55.794 56.400 0.055 0.000 0.842 120 E CB 1.781 31.519 29.700 0.063 0.000 1.222 120 E HN -0.362 nan 8.360 nan 0.000 0.429 121 V N 4.907 124.861 119.914 0.067 0.000 2.357 121 V HA 0.358 4.478 4.120 0.000 0.000 0.281 121 V C 0.065 176.215 176.094 0.094 0.000 1.015 121 V CA -0.469 61.879 62.300 0.080 0.000 0.827 121 V CB 0.759 32.619 31.823 0.061 0.000 1.018 121 V HN 0.579 nan 8.190 nan 0.000 0.432 122 L N 0.000 121.309 121.223 0.143 0.000 2.949 122 L HA 0.000 4.340 4.340 0.000 0.000 0.249 122 L CA 0.000 54.910 54.840 0.117 0.000 0.813 122 L CB 0.000 42.127 42.059 0.113 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502