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 3li0_1_A DATA FIRST_RESID 3 DATA SEQUENCE SRRVDVMDVM NRLILAMDLM NRDDALRVTG EVREYIDTVK IGYPLVLSEG DATA SEQUENCE MDIIAEFRKR FGCRIIADFK VADIPETNEK ICRATFKAGA DAIIVHGFPG DATA SEQUENCE ADSVRACLNV AEEMGREVFL LTEMSHPGAE MFIQGAADEI ARMGVDLGVK DATA SEQUENCE NYVGPSTRPE RLSRLREIIG QDSFLISPGV GAQGGDPGET LRFADAIIVG DATA SEQUENCE ASIYLADNPA AAAAGIIESI KDLLNP 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.659 174.600 0.098 0.000 1.055 3 S CA 0.000 58.274 58.200 0.123 0.000 1.107 3 S CB 0.000 63.335 63.200 0.226 0.000 0.593 4 R N 1.170 121.715 120.500 0.075 0.000 2.308 4 R HA 0.178 4.547 4.340 0.049 0.000 0.202 4 R C 0.640 176.968 176.300 0.046 0.000 0.898 4 R CA -0.056 56.075 56.100 0.053 0.000 1.046 4 R CB 0.144 30.467 30.300 0.039 0.000 1.026 4 R HN 0.643 nan 8.270 nan 0.000 0.512 5 R N 0.830 121.362 120.500 0.053 0.000 2.594 5 R HA 0.102 4.471 4.340 0.049 0.000 0.272 5 R C 1.007 177.314 176.300 0.013 0.000 1.074 5 R CA -0.108 56.008 56.100 0.027 0.000 1.105 5 R CB 0.617 30.930 30.300 0.021 0.000 1.008 5 R HN -0.061 nan 8.270 nan 0.000 0.472 6 V N -2.781 117.129 119.914 -0.008 0.000 3.660 6 V HA 0.068 4.217 4.120 0.049 0.000 0.276 6 V C 0.536 176.599 176.094 -0.051 0.000 1.317 6 V CA 0.421 62.709 62.300 -0.021 0.000 1.097 6 V CB 0.091 31.907 31.823 -0.012 0.000 0.863 6 V HN 0.849 nan 8.190 nan 0.000 0.438 7 D N 2.534 122.899 120.400 -0.058 0.000 3.057 7 D HA 0.283 4.952 4.640 0.049 0.000 0.246 7 D C 0.013 176.232 176.300 -0.134 0.000 1.238 7 D CA 0.437 54.389 54.000 -0.079 0.000 0.949 7 D CB 0.633 41.398 40.800 -0.059 0.000 1.086 7 D HN 0.566 nan 8.370 nan 0.000 0.487 8 V N -1.298 118.496 119.914 -0.200 0.000 3.141 8 V HA 0.577 4.727 4.120 0.049 0.000 0.312 8 V C 0.310 176.182 176.094 -0.369 0.000 1.157 8 V CA -1.451 60.614 62.300 -0.391 0.000 1.041 8 V CB 1.584 32.995 31.823 -0.687 0.000 1.071 8 V HN 0.171 nan 8.190 nan 0.000 0.441 9 M N 0.626 119.954 119.600 -0.453 0.000 2.238 9 M HA 0.434 4.943 4.480 0.049 0.000 0.350 9 M C -0.291 175.894 176.300 -0.191 0.000 1.321 9 M CA 0.347 55.515 55.300 -0.220 0.000 1.097 9 M CB 0.168 32.726 32.600 -0.070 0.000 1.713 9 M HN 0.719 nan 8.290 nan 0.000 0.455 10 D N 4.209 124.567 120.400 -0.070 0.000 2.422 10 D HA 0.247 4.916 4.640 0.049 0.000 0.227 10 D C -0.995 175.335 176.300 0.049 0.000 1.190 10 D CA -0.246 53.749 54.000 -0.007 0.000 0.905 10 D CB 0.786 41.583 40.800 -0.005 0.000 1.034 10 D HN 0.537 nan 8.370 nan 0.000 0.507 11 V N 5.972 125.953 119.914 0.111 0.000 2.405 11 V HA 0.077 4.226 4.120 0.049 0.000 0.264 11 V C 1.066 177.220 176.094 0.100 0.000 1.048 11 V CA -0.442 61.935 62.300 0.128 0.000 0.966 11 V CB 0.852 32.796 31.823 0.202 0.000 1.015 11 V HN 0.551 nan 8.190 nan 0.000 0.477 12 M N 6.037 125.684 119.600 0.077 0.000 2.284 12 M HA 0.051 4.560 4.480 0.049 0.000 0.351 12 M C 1.002 177.349 176.300 0.078 0.000 1.443 12 M CA 0.612 55.953 55.300 0.069 0.000 1.031 12 M CB -0.263 32.372 32.600 0.058 0.000 1.893 12 M HN 0.840 nan 8.290 nan 0.000 0.456 13 N N 3.536 122.281 118.700 0.074 0.000 2.713 13 N HA -0.244 4.525 4.740 0.049 0.000 0.251 13 N C -0.423 175.126 175.510 0.065 0.000 1.117 13 N CA 1.514 54.607 53.050 0.072 0.000 0.770 13 N CB -1.046 37.495 38.487 0.090 0.000 1.137 13 N HN 0.890 nan 8.380 nan 0.000 0.566 14 R N -2.484 118.063 120.500 0.078 0.000 3.741 14 R HA -0.217 4.152 4.340 0.049 0.000 0.292 14 R C -0.303 176.033 176.300 0.060 0.000 1.176 14 R CA 1.028 57.176 56.100 0.080 0.000 0.794 14 R CB -1.506 28.831 30.300 0.062 0.000 1.213 14 R HN 0.292 nan 8.270 nan 0.000 0.494 15 L N 0.996 122.256 121.223 0.061 0.000 2.343 15 L HA 0.516 4.885 4.340 0.049 0.000 0.278 15 L C -0.411 176.489 176.870 0.050 0.000 0.996 15 L CA -0.557 54.310 54.840 0.045 0.000 0.831 15 L CB 1.437 43.519 42.059 0.039 0.000 1.232 15 L HN 0.075 nan 8.230 nan 0.000 0.413 16 I N 5.443 126.036 120.570 0.037 0.000 2.354 16 I HA 0.279 4.478 4.170 0.049 0.000 0.292 16 I C -0.590 175.545 176.117 0.030 0.000 0.989 16 I CA -0.853 60.465 61.300 0.031 0.000 1.188 16 I CB 1.739 39.745 38.000 0.009 0.000 1.342 16 I HN 0.480 nan 8.210 nan 0.000 0.457 17 L N 7.249 128.497 121.223 0.041 0.000 2.313 17 L HA 0.487 4.856 4.340 0.049 0.000 0.282 17 L C 0.304 177.213 176.870 0.064 0.000 1.092 17 L CA 0.114 54.992 54.840 0.063 0.000 0.831 17 L CB 0.946 43.049 42.059 0.074 0.000 1.159 17 L HN 0.684 nan 8.230 nan 0.000 0.442 18 A N 6.269 129.147 122.820 0.096 0.000 2.506 18 A HA 0.419 4.768 4.320 0.049 0.000 0.320 18 A C 0.036 177.710 177.584 0.149 0.000 1.424 18 A CA -0.518 51.575 52.037 0.094 0.000 1.044 18 A CB -0.389 18.675 19.000 0.108 0.000 1.140 18 A HN 0.750 nan 8.150 nan 0.000 0.538 19 M N 2.994 122.620 119.600 0.043 0.000 2.974 19 M HA 0.214 4.723 4.480 0.049 0.000 0.301 19 M C -0.630 175.572 176.300 -0.163 0.000 1.409 19 M CA -0.713 54.563 55.300 -0.040 0.000 1.515 19 M CB -0.556 32.063 32.600 0.032 0.000 1.163 19 M HN 0.490 nan 8.290 nan 0.000 0.520 20 D N 3.594 123.801 120.400 -0.322 0.000 2.427 20 D HA 0.159 4.828 4.640 0.049 0.000 0.224 20 D C 0.042 176.102 176.300 -0.399 0.000 1.157 20 D CA 0.141 53.985 54.000 -0.260 0.000 0.828 20 D CB 0.134 40.912 40.800 -0.037 0.000 0.974 20 D HN 0.473 nan 8.370 nan 0.000 0.498 21 L N 0.388 121.283 121.223 -0.547 0.000 2.439 21 L HA 0.199 4.568 4.340 0.049 0.000 0.269 21 L C 1.588 178.373 176.870 -0.141 0.000 1.179 21 L CA 0.035 54.664 54.840 -0.351 0.000 0.828 21 L CB 0.842 42.734 42.059 -0.278 0.000 1.106 21 L HN -0.210 nan 8.230 nan 0.000 0.467 22 M N 1.936 121.493 119.600 -0.071 0.000 2.419 22 M HA 0.130 4.640 4.480 0.049 0.000 0.252 22 M C 0.007 176.306 176.300 -0.001 0.000 1.143 22 M CA 0.149 55.433 55.300 -0.026 0.000 0.985 22 M CB -0.034 32.559 32.600 -0.012 0.000 1.489 22 M HN 0.499 nan 8.290 nan 0.000 0.484 23 N N 0.869 119.572 118.700 0.005 0.000 2.314 23 N HA 0.233 5.003 4.740 0.049 0.000 0.294 23 N C 0.194 175.735 175.510 0.052 0.000 1.029 23 N CA -0.167 52.898 53.050 0.026 0.000 0.845 23 N CB 1.782 40.282 38.487 0.022 0.000 1.321 23 N HN 0.139 nan 8.380 nan 0.000 0.481 24 R N 2.532 123.073 120.500 0.067 0.000 2.091 24 R HA -0.136 4.234 4.340 0.049 0.000 0.238 24 R C 0.514 176.871 176.300 0.095 0.000 1.136 24 R CA 1.810 57.973 56.100 0.105 0.000 0.959 24 R CB 0.088 30.442 30.300 0.090 0.000 0.856 24 R HN 0.638 nan 8.270 nan 0.000 0.437 25 D N 0.449 120.886 120.400 0.062 0.000 2.084 25 D HA -0.161 4.508 4.640 0.049 0.000 0.194 25 D C 1.440 177.772 176.300 0.053 0.000 0.990 25 D CA 1.287 55.317 54.000 0.051 0.000 0.826 25 D CB -0.326 40.496 40.800 0.037 0.000 0.971 25 D HN 0.295 nan 8.370 nan 0.000 0.453 26 D N 0.778 121.207 120.400 0.047 0.000 2.144 26 D HA -0.074 4.595 4.640 0.049 0.000 0.200 26 D C 2.059 178.390 176.300 0.051 0.000 0.978 26 D CA 0.961 54.987 54.000 0.043 0.000 0.833 26 D CB -0.159 40.660 40.800 0.032 0.000 0.961 26 D HN 0.105 nan 8.370 nan 0.000 0.470 27 A N 0.953 123.818 122.820 0.075 0.000 1.877 27 A HA -0.116 4.233 4.320 0.049 0.000 0.216 27 A C 2.412 180.083 177.584 0.145 0.000 1.186 27 A CA 0.916 53.040 52.037 0.145 0.000 0.620 27 A CB -0.796 18.351 19.000 0.245 0.000 0.822 27 A HN 0.180 nan 8.150 nan 0.000 0.443 28 L N -1.225 120.068 121.223 0.115 0.000 2.093 28 L HA -0.127 4.242 4.340 0.049 0.000 0.208 28 L C 2.776 179.682 176.870 0.060 0.000 1.085 28 L CA 1.504 56.382 54.840 0.063 0.000 0.755 28 L CB -0.424 41.678 42.059 0.071 0.000 0.904 28 L HN 0.465 nan 8.230 nan 0.000 0.435 29 R N 0.070 120.596 120.500 0.043 0.000 2.062 29 R HA -0.131 4.238 4.340 0.049 0.000 0.231 29 R C 2.239 178.534 176.300 -0.008 0.000 1.136 29 R CA 1.574 57.691 56.100 0.028 0.000 0.948 29 R CB -0.200 30.120 30.300 0.034 0.000 0.845 29 R HN 0.110 nan 8.270 nan 0.000 0.430 30 V N 0.650 120.564 119.914 -0.001 0.000 2.343 30 V HA -0.229 3.920 4.120 0.049 0.000 0.247 30 V C 2.248 178.291 176.094 -0.086 0.000 1.051 30 V CA 2.326 64.625 62.300 -0.001 0.000 1.036 30 V CB -0.593 31.268 31.823 0.063 0.000 0.654 30 V HN 0.501 nan 8.190 nan 0.000 0.451 31 T N 0.362 114.802 114.554 -0.190 0.000 2.746 31 T HA -0.129 4.250 4.350 0.049 0.000 0.267 31 T C 1.912 176.185 174.700 -0.712 0.000 1.039 31 T CA 1.564 63.389 62.100 -0.457 0.000 1.142 31 T CB -0.663 67.775 68.868 -0.717 0.000 0.866 31 T HN 0.622 nan 8.240 nan 0.000 0.444 32 G N 0.800 109.236 108.800 -0.606 0.000 2.418 32 G HA2 -0.208 3.781 3.960 0.049 0.000 0.217 32 G HA3 -0.208 3.781 3.960 0.049 0.000 0.217 32 G C 1.362 176.178 174.900 -0.140 0.000 1.158 32 G CA 0.772 45.689 45.100 -0.305 0.000 0.771 32 G HN 0.547 nan 8.290 nan 0.000 0.545 33 E N 0.173 120.322 120.200 -0.085 0.000 2.268 33 E HA -0.075 4.304 4.350 0.049 0.000 0.195 33 E C 2.285 178.895 176.600 0.016 0.000 0.995 33 E CA 1.188 57.579 56.400 -0.016 0.000 0.836 33 E CB 0.041 29.749 29.700 0.012 0.000 0.763 33 E HN 0.438 nan 8.360 nan 0.000 0.491 34 V N -1.219 118.686 119.914 -0.014 0.000 3.483 34 V HA 0.151 4.300 4.120 0.049 0.000 0.301 34 V C 1.855 177.958 176.094 0.016 0.000 1.389 34 V CA 0.342 62.701 62.300 0.097 0.000 1.101 34 V CB -0.074 31.806 31.823 0.095 0.000 0.971 34 V HN 0.169 nan 8.190 nan 0.000 0.434 35 R N 1.507 121.939 120.500 -0.113 0.000 2.170 35 R HA -0.224 4.146 4.340 0.049 0.000 0.242 35 R C 1.923 178.159 176.300 -0.107 0.000 1.145 35 R CA 2.123 58.149 56.100 -0.123 0.000 0.984 35 R CB -0.653 29.580 30.300 -0.111 0.000 0.869 35 R HN 0.689 nan 8.270 nan 0.000 0.455 36 E N 0.279 120.351 120.200 -0.212 0.000 2.204 36 E HA -0.186 4.193 4.350 0.049 0.000 0.194 36 E C 0.622 176.957 176.600 -0.442 0.000 0.989 36 E CA 1.050 57.216 56.400 -0.391 0.000 0.824 36 E CB 0.047 29.366 29.700 -0.635 0.000 0.756 36 E HN 0.636 nan 8.360 nan 0.000 0.477 37 Y N -0.580 119.712 120.300 -0.014 0.000 2.498 37 Y HA 0.368 4.949 4.550 0.052 0.000 0.259 37 Y C 0.583 176.481 175.900 -0.003 0.000 1.086 37 Y CA -0.141 57.955 58.100 -0.006 0.000 1.287 37 Y CB 0.884 39.339 38.460 -0.009 0.000 1.146 37 Y HN -0.116 nan 8.280 nan 0.000 0.523 38 I N 1.093 121.735 120.570 0.120 0.000 2.545 38 I HA 0.219 4.418 4.170 0.049 0.000 0.292 38 I C -0.561 175.581 176.117 0.042 0.000 1.040 38 I CA -0.562 60.784 61.300 0.077 0.000 1.068 38 I CB 2.120 40.161 38.000 0.069 0.000 1.251 38 I HN 0.003 nan 8.210 nan 0.000 0.424 39 D N 1.904 122.336 120.400 0.052 0.000 2.540 39 D HA 0.099 4.768 4.640 0.049 0.000 0.229 39 D C -0.262 176.079 176.300 0.068 0.000 1.250 39 D CA -0.015 54.019 54.000 0.056 0.000 0.817 39 D CB 0.757 41.587 40.800 0.050 0.000 1.060 39 D HN 0.308 nan 8.370 nan 0.000 0.508 40 T N 0.319 114.911 114.554 0.064 0.000 2.881 40 T HA 0.510 4.889 4.350 0.049 0.000 0.291 40 T C -0.814 173.915 174.700 0.049 0.000 0.990 40 T CA -0.524 61.610 62.100 0.057 0.000 0.976 40 T CB 2.294 71.196 68.868 0.057 0.000 0.970 40 T HN -0.117 nan 8.240 nan 0.000 0.438 41 V N 3.433 123.377 119.914 0.049 0.000 2.540 41 V HA 0.516 4.665 4.120 0.049 0.000 0.302 41 V C -0.009 176.061 176.094 -0.041 0.000 1.035 41 V CA -1.025 61.299 62.300 0.041 0.000 0.873 41 V CB 2.046 33.954 31.823 0.141 0.000 0.992 41 V HN 0.730 nan 8.190 nan 0.000 0.428 42 K N 5.058 125.422 120.400 -0.060 0.000 2.253 42 K HA 0.600 4.949 4.320 0.049 0.000 0.277 42 K C -1.101 175.419 176.600 -0.134 0.000 1.053 42 K CA -0.376 55.839 56.287 -0.121 0.000 0.892 42 K CB 0.682 33.118 32.500 -0.106 0.000 1.102 42 K HN 0.629 nan 8.250 nan 0.000 0.469 43 I N 3.734 124.185 120.570 -0.198 0.000 2.378 43 I HA 0.340 4.539 4.170 0.049 0.000 0.291 43 I C 0.605 176.638 176.117 -0.140 0.000 0.992 43 I CA -0.634 60.545 61.300 -0.203 0.000 1.154 43 I CB 1.911 39.734 38.000 -0.295 0.000 1.315 43 I HN 0.775 nan 8.210 nan 0.000 0.448 44 G N 3.447 112.213 108.800 -0.057 0.000 3.075 44 G HA2 0.280 4.269 3.960 0.049 0.000 0.253 44 G HA3 0.280 4.269 3.960 0.049 0.000 0.253 44 G C -0.116 174.819 174.900 0.058 0.000 1.353 44 G CA -0.127 44.976 45.100 0.006 0.000 1.051 44 G HN 0.455 nan 8.290 nan 0.000 0.553 45 Y N 0.437 120.787 120.300 0.082 0.000 2.293 45 Y HA 0.059 4.640 4.550 0.053 0.000 0.291 45 Y C 0.109 175.981 175.900 -0.048 0.000 1.137 45 Y CA 0.865 58.926 58.100 -0.064 0.000 1.202 45 Y CB -1.175 37.206 38.460 -0.131 0.000 0.990 45 Y HN 0.275 nan 8.280 nan 0.000 0.537 46 P HA -0.203 nan 4.420 nan 0.000 0.215 46 P C 1.849 179.164 177.300 0.024 0.000 1.157 46 P CA 1.352 64.483 63.100 0.052 0.000 0.874 46 P CB 0.015 31.730 31.700 0.026 0.000 0.790 47 L N -1.039 120.189 121.223 0.008 0.000 2.068 47 L HA -0.045 4.324 4.340 0.049 0.000 0.204 47 L C 2.167 179.046 176.870 0.015 0.000 1.076 47 L CA 1.633 56.467 54.840 -0.010 0.000 0.753 47 L CB -1.153 40.870 42.059 -0.060 0.000 0.910 47 L HN -0.214 nan 8.230 nan 0.000 0.439 48 V N 0.007 119.948 119.914 0.045 0.000 2.343 48 V HA -0.293 3.857 4.120 0.049 0.000 0.247 48 V C 2.503 178.624 176.094 0.044 0.000 1.051 48 V CA 2.000 64.338 62.300 0.064 0.000 1.036 48 V CB -0.553 31.345 31.823 0.124 0.000 0.654 48 V HN 0.422 nan 8.190 nan 0.000 0.451 49 L N -0.607 120.643 121.223 0.044 0.000 2.465 49 L HA -0.056 4.313 4.340 0.049 0.000 0.224 49 L C 2.277 179.142 176.870 -0.009 0.000 1.145 49 L CA 0.889 55.722 54.840 -0.011 0.000 0.834 49 L CB -0.348 41.682 42.059 -0.049 0.000 0.944 49 L HN 0.294 nan 8.230 nan 0.000 0.451 50 S N -1.062 114.642 115.700 0.007 0.000 2.468 50 S HA 0.033 4.532 4.470 0.049 0.000 0.226 50 S C 1.535 176.142 174.600 0.013 0.000 1.051 50 S CA 0.443 58.647 58.200 0.006 0.000 0.943 50 S CB 0.314 63.519 63.200 0.008 0.000 0.810 50 S HN 0.340 nan 8.310 nan 0.000 0.509 51 E N 0.299 120.511 120.200 0.021 0.000 2.539 51 E HA 0.349 4.729 4.350 0.049 0.000 0.215 51 E C 0.789 177.407 176.600 0.029 0.000 0.965 51 E CA 0.297 56.715 56.400 0.030 0.000 1.019 51 E CB 1.051 30.780 29.700 0.048 0.000 1.059 51 E HN 0.403 nan 8.360 nan 0.000 0.496 52 G N 1.652 110.467 108.800 0.025 0.000 2.662 52 G HA2 -0.213 3.777 3.960 0.049 0.000 0.686 52 G HA3 -0.213 3.777 3.960 0.049 0.000 0.686 52 G C 0.611 175.534 174.900 0.039 0.000 1.271 52 G CA -0.161 44.955 45.100 0.026 0.000 0.816 52 G HN -0.075 nan 8.290 nan 0.000 0.608 53 M N 0.150 119.778 119.600 0.046 0.000 2.279 53 M HA -0.029 4.480 4.480 0.049 0.000 0.264 53 M C 1.900 178.231 176.300 0.051 0.000 1.062 53 M CA 1.744 57.083 55.300 0.064 0.000 1.099 53 M CB -1.002 31.643 32.600 0.075 0.000 1.394 53 M HN 0.613 nan 8.290 nan 0.000 0.426 54 D N 0.535 120.962 120.400 0.045 0.000 2.265 54 D HA -0.125 4.544 4.640 0.049 0.000 0.208 54 D C 1.746 178.084 176.300 0.063 0.000 0.977 54 D CA 0.582 54.610 54.000 0.047 0.000 0.871 54 D CB -0.307 40.517 40.800 0.040 0.000 0.925 54 D HN 0.268 nan 8.370 nan 0.000 0.485 55 I N 0.533 121.141 120.570 0.063 0.000 2.423 55 I HA -0.222 3.977 4.170 0.049 0.000 0.254 55 I C 1.876 178.044 176.117 0.084 0.000 1.151 55 I CA 0.899 62.258 61.300 0.098 0.000 1.421 55 I CB -0.037 37.987 38.000 0.039 0.000 1.079 55 I HN -0.008 nan 8.210 nan 0.000 0.431 56 I N 0.108 120.686 120.570 0.012 0.000 2.142 56 I HA -0.290 3.909 4.170 0.049 0.000 0.240 56 I C 2.598 178.769 176.117 0.090 0.000 1.078 56 I CA 1.357 62.656 61.300 -0.002 0.000 1.343 56 I CB -0.729 37.266 38.000 -0.009 0.000 1.046 56 I HN 0.253 nan 8.210 nan 0.000 0.405 57 A N 0.299 123.165 122.820 0.076 0.000 1.908 57 A HA -0.286 4.064 4.320 0.049 0.000 0.218 57 A C 2.290 179.921 177.584 0.077 0.000 1.181 57 A CA 2.098 54.176 52.037 0.068 0.000 0.627 57 A CB -0.696 18.331 19.000 0.046 0.000 0.818 57 A HN 0.530 nan 8.150 nan 0.000 0.445 58 E N -1.434 118.829 120.200 0.105 0.000 2.110 58 E HA -0.177 4.202 4.350 0.049 0.000 0.193 58 E C 1.607 178.231 176.600 0.041 0.000 0.988 58 E CA 1.117 57.555 56.400 0.064 0.000 0.804 58 E CB -0.239 29.518 29.700 0.094 0.000 0.745 58 E HN 0.542 nan 8.360 nan 0.000 0.458 59 F N 1.062 120.993 119.950 -0.032 0.000 2.134 59 F HA -0.057 4.490 4.527 0.033 0.000 0.299 59 F C 2.443 178.256 175.800 0.021 0.000 1.097 59 F CA 1.281 59.320 58.000 0.065 0.000 1.264 59 F CB -0.196 38.941 39.000 0.229 0.000 1.001 59 F HN -0.045 nan 8.300 nan 0.000 0.479 60 R N -0.134 120.484 120.500 0.197 0.000 2.115 60 R HA -0.135 4.234 4.340 0.049 0.000 0.230 60 R C 2.223 178.525 176.300 0.003 0.000 1.111 60 R CA 1.159 57.324 56.100 0.109 0.000 0.976 60 R CB -0.245 30.108 30.300 0.088 0.000 0.870 60 R HN 0.231 nan 8.270 nan 0.000 0.445 61 K N 0.626 120.992 120.400 -0.057 0.000 1.984 61 K HA -0.111 4.238 4.320 0.049 0.000 0.209 61 K C 2.029 178.502 176.600 -0.212 0.000 1.046 61 K CA 1.056 57.279 56.287 -0.106 0.000 0.934 61 K CB 0.139 32.580 32.500 -0.099 0.000 0.717 61 K HN -0.042 nan 8.250 nan 0.000 0.438 62 R N -0.094 120.139 120.500 -0.445 0.000 2.075 62 R HA -0.016 4.353 4.340 0.049 0.000 0.232 62 R C 0.429 176.342 176.300 -0.645 0.000 1.126 62 R CA 0.960 56.627 56.100 -0.721 0.000 0.963 62 R CB -0.339 29.167 30.300 -1.323 0.000 0.858 62 R HN 0.129 nan 8.270 nan 0.000 0.435 63 F N -0.998 118.913 119.950 -0.065 0.000 2.532 63 F HA 0.490 5.023 4.527 0.011 0.000 0.321 63 F C 1.114 176.915 175.800 0.001 0.000 1.089 63 F CA -1.889 56.084 58.000 -0.046 0.000 0.926 63 F CB 1.242 40.200 39.000 -0.071 0.000 1.168 63 F HN -0.122 nan 8.300 nan 0.000 0.459 64 G N 1.148 110.051 108.800 0.170 0.000 3.636 64 G HA2 0.398 4.387 3.960 0.049 0.000 0.260 64 G HA3 0.398 4.387 3.960 0.049 0.000 0.260 64 G C -0.324 174.646 174.900 0.118 0.000 1.014 64 G CA -0.357 44.806 45.100 0.104 0.000 1.797 64 G HN 0.872 nan 8.290 nan 0.000 0.637 65 C N -0.169 119.230 119.300 0.165 0.000 2.399 65 C HA 0.797 5.287 4.460 0.049 0.000 0.348 65 C C 0.450 175.510 174.990 0.118 0.000 1.183 65 C CA -1.710 57.396 59.018 0.147 0.000 2.023 65 C CB 1.489 29.350 27.740 0.201 0.000 2.361 65 C HN 0.496 nan 8.230 nan 0.000 0.521 66 R N 1.392 121.942 120.500 0.083 0.000 2.531 66 R HA 0.623 4.992 4.340 0.049 0.000 0.273 66 R C -0.537 175.790 176.300 0.045 0.000 1.070 66 R CA -0.436 55.696 56.100 0.054 0.000 1.112 66 R CB 0.695 31.017 30.300 0.038 0.000 1.049 66 R HN 0.636 nan 8.270 nan 0.000 0.508 67 I N 3.867 124.446 120.570 0.014 0.000 2.418 67 I HA 0.345 4.544 4.170 0.049 0.000 0.287 67 I C -0.041 176.019 176.117 -0.095 0.000 1.008 67 I CA -0.599 60.679 61.300 -0.036 0.000 1.104 67 I CB 1.611 39.590 38.000 -0.035 0.000 1.264 67 I HN 0.497 nan 8.210 nan 0.000 0.438 68 I N 5.207 125.679 120.570 -0.164 0.000 2.354 68 I HA 0.393 4.593 4.170 0.049 0.000 0.286 68 I C 0.540 176.449 176.117 -0.346 0.000 1.007 68 I CA -0.644 60.504 61.300 -0.253 0.000 1.167 68 I CB 1.779 39.582 38.000 -0.329 0.000 1.320 68 I HN 0.627 nan 8.210 nan 0.000 0.458 69 A N 4.598 127.132 122.820 -0.476 0.000 2.376 69 A HA 0.149 4.498 4.320 0.049 0.000 0.298 69 A C 0.018 177.097 177.584 -0.842 0.000 1.271 69 A CA -0.269 51.225 52.037 -0.904 0.000 0.926 69 A CB -0.141 18.012 19.000 -1.410 0.000 1.141 69 A HN 0.678 nan 8.150 nan 0.000 0.539 70 D N 2.976 123.055 120.400 -0.536 0.000 2.558 70 D HA 0.226 4.895 4.640 0.049 0.000 0.221 70 D C -0.259 175.980 176.300 -0.103 0.000 1.143 70 D CA -0.218 53.617 54.000 -0.275 0.000 1.010 70 D CB -0.342 40.361 40.800 -0.161 0.000 1.068 70 D HN 0.332 nan 8.370 nan 0.000 0.511 71 F N 1.486 121.207 119.950 -0.382 0.000 2.695 71 F HA 0.229 4.789 4.527 0.054 0.000 0.303 71 F C 1.189 176.950 175.800 -0.066 0.000 1.091 71 F CA -0.601 57.110 58.000 -0.482 0.000 1.300 71 F CB -0.413 38.320 39.000 -0.444 0.000 1.071 71 F HN 0.220 nan 8.300 nan 0.000 0.578 72 K N 0.975 121.427 120.400 0.086 0.000 3.356 72 K HA -0.172 4.177 4.320 0.049 0.000 0.270 72 K C -0.214 176.495 176.600 0.181 0.000 0.901 72 K CA -0.036 56.279 56.287 0.046 0.000 0.688 72 K CB -1.547 31.003 32.500 0.083 0.000 1.460 72 K HN -0.030 nan 8.250 nan 0.000 0.458 73 V N 0.501 120.491 119.914 0.127 0.000 2.539 73 V HA 0.033 4.182 4.120 0.049 0.000 0.300 73 V C 1.110 177.242 176.094 0.064 0.000 1.019 73 V CA 1.254 63.622 62.300 0.113 0.000 1.160 73 V CB 0.827 32.690 31.823 0.067 0.000 0.901 73 V HN 0.568 nan 8.190 nan 0.000 0.481 74 A N 3.846 126.685 122.820 0.033 0.000 3.292 74 A HA 0.434 4.783 4.320 0.049 0.000 0.231 74 A C -0.186 177.347 177.584 -0.085 0.000 0.952 74 A CA -0.443 51.531 52.037 -0.104 0.000 1.044 74 A CB 0.055 18.951 19.000 -0.175 0.000 1.236 74 A HN 0.723 nan 8.150 nan 0.000 0.525 75 D N 0.022 120.394 120.400 -0.047 0.000 2.666 75 D HA 0.545 5.214 4.640 0.049 0.000 0.252 75 D C 0.491 176.772 176.300 -0.031 0.000 1.143 75 D CA -0.351 53.632 54.000 -0.029 0.000 1.096 75 D CB 1.490 42.283 40.800 -0.012 0.000 1.260 75 D HN 0.464 nan 8.370 nan 0.000 0.633 76 I N -1.908 118.652 120.570 -0.017 0.000 3.004 76 I HA 0.238 4.437 4.170 0.049 0.000 0.287 76 I C -1.818 174.294 176.117 -0.008 0.000 1.144 76 I CA -1.383 59.910 61.300 -0.012 0.000 1.353 76 I CB 0.332 38.328 38.000 -0.007 0.000 1.417 76 I HN 0.111 nan 8.210 nan 0.000 0.602 77 P HA -0.224 nan 4.420 nan 0.000 0.216 77 P C 1.364 178.667 177.300 0.005 0.000 1.157 77 P CA 1.602 64.703 63.100 0.001 0.000 0.880 77 P CB 0.121 31.823 31.700 0.004 0.000 0.791 78 E N -0.963 119.239 120.200 0.004 0.000 2.058 78 E HA -0.151 4.228 4.350 0.049 0.000 0.194 78 E C 1.853 178.456 176.600 0.004 0.000 0.997 78 E CA 2.007 58.410 56.400 0.005 0.000 0.801 78 E CB -1.213 28.489 29.700 0.003 0.000 0.746 78 E HN 0.106 nan 8.360 nan 0.000 0.450 79 T N 0.596 115.150 114.554 0.001 0.000 2.857 79 T HA -0.060 4.319 4.350 0.049 0.000 0.266 79 T C 1.494 176.196 174.700 0.003 0.000 1.048 79 T CA 1.094 63.193 62.100 -0.001 0.000 1.139 79 T CB -0.334 68.530 68.868 -0.006 0.000 0.874 79 T HN 0.146 nan 8.240 nan 0.000 0.455 80 N N 1.210 119.913 118.700 0.004 0.000 2.104 80 N HA -0.098 4.671 4.740 0.049 0.000 0.190 80 N C 1.842 177.359 175.510 0.010 0.000 1.024 80 N CA 0.859 53.914 53.050 0.008 0.000 0.853 80 N CB -0.311 38.179 38.487 0.005 0.000 1.008 80 N HN 0.447 nan 8.380 nan 0.000 0.424 81 E N 1.306 121.515 120.200 0.015 0.000 2.058 81 E HA -0.191 4.188 4.350 0.049 0.000 0.194 81 E C 1.383 177.995 176.600 0.021 0.000 0.997 81 E CA 1.191 57.607 56.400 0.026 0.000 0.801 81 E CB 0.058 29.774 29.700 0.027 0.000 0.746 81 E HN 0.344 nan 8.360 nan 0.000 0.450 82 K N 0.198 120.607 120.400 0.014 0.000 2.057 82 K HA -0.115 4.235 4.320 0.049 0.000 0.207 82 K C 2.392 178.995 176.600 0.005 0.000 1.049 82 K CA 1.464 57.758 56.287 0.012 0.000 0.931 82 K CB -0.193 32.311 32.500 0.007 0.000 0.714 82 K HN 0.209 nan 8.250 nan 0.000 0.440 83 I N 0.886 121.458 120.570 0.004 0.000 2.163 83 I HA -0.371 3.828 4.170 0.049 0.000 0.243 83 I C 2.474 178.564 176.117 -0.046 0.000 1.085 83 I CA 1.055 62.363 61.300 0.012 0.000 1.347 83 I CB -0.406 37.621 38.000 0.045 0.000 1.044 83 I HN 0.271 nan 8.210 nan 0.000 0.408 84 C N 0.493 119.731 119.300 -0.103 0.000 2.429 84 C HA -0.135 4.355 4.460 0.049 0.000 0.277 84 C C 2.908 177.731 174.990 -0.280 0.000 1.262 84 C CA 0.718 59.543 59.018 -0.322 0.000 1.733 84 C CB -1.250 26.401 27.740 -0.148 0.000 2.010 84 C HN 0.415 nan 8.230 nan 0.000 0.483 85 R N 1.054 121.538 120.500 -0.027 0.000 2.083 85 R HA -0.136 4.233 4.340 0.049 0.000 0.237 85 R C 2.435 178.759 176.300 0.041 0.000 1.137 85 R CA 1.755 57.896 56.100 0.069 0.000 0.951 85 R CB -0.603 29.737 30.300 0.066 0.000 0.851 85 R HN 0.557 nan 8.270 nan 0.000 0.434 86 A N 0.375 123.200 122.820 0.009 0.000 1.902 86 A HA -0.154 4.195 4.320 0.049 0.000 0.217 86 A C 2.195 179.794 177.584 0.025 0.000 1.181 86 A CA 1.975 54.028 52.037 0.027 0.000 0.623 86 A CB -0.769 18.248 19.000 0.029 0.000 0.818 86 A HN 0.304 nan 8.150 nan 0.000 0.443 87 T N -0.439 114.087 114.554 -0.046 0.000 2.777 87 T HA -0.077 4.302 4.350 0.049 0.000 0.266 87 T C 1.497 176.148 174.700 -0.082 0.000 1.040 87 T CA 1.559 63.607 62.100 -0.086 0.000 1.141 87 T CB -0.397 68.322 68.868 -0.249 0.000 0.868 87 T HN 0.394 nan 8.240 nan 0.000 0.444 88 F N 1.607 121.566 119.950 0.015 0.000 2.206 88 F HA 0.152 4.706 4.527 0.045 0.000 0.298 88 F C 2.285 178.089 175.800 0.007 0.000 1.090 88 F CA 0.239 58.237 58.000 -0.003 0.000 1.323 88 F CB -0.594 38.405 39.000 -0.001 0.000 1.028 88 F HN 0.078 nan 8.300 nan 0.000 0.492 89 K N 0.725 121.239 120.400 0.191 0.000 2.103 89 K HA -0.140 4.209 4.320 0.049 0.000 0.207 89 K C 2.007 178.660 176.600 0.089 0.000 1.048 89 K CA 1.285 57.642 56.287 0.116 0.000 0.930 89 K CB -0.264 32.286 32.500 0.084 0.000 0.716 89 K HN 0.188 nan 8.250 nan 0.000 0.444 90 A N -0.039 122.831 122.820 0.083 0.000 2.239 90 A HA 0.137 4.486 4.320 0.049 0.000 0.209 90 A C 1.315 178.936 177.584 0.063 0.000 1.171 90 A CA 1.045 53.121 52.037 0.066 0.000 0.768 90 A CB -0.364 18.677 19.000 0.068 0.000 0.790 90 A HN 0.620 nan 8.150 nan 0.000 0.478 91 G N -2.597 106.251 108.800 0.080 0.000 2.168 91 G HA2 0.176 4.165 3.960 0.049 0.000 0.197 91 G HA3 0.176 4.165 3.960 0.049 0.000 0.197 91 G C 0.303 175.244 174.900 0.067 0.000 0.997 91 G CA 0.053 45.194 45.100 0.068 0.000 0.658 91 G HN 1.488 nan 8.290 nan 0.000 0.513 92 A N 0.273 123.145 122.820 0.087 0.000 2.401 92 A HA 0.579 4.929 4.320 0.049 0.000 0.259 92 A C 1.117 178.797 177.584 0.160 0.000 1.103 92 A CA 0.655 52.729 52.037 0.062 0.000 0.789 92 A CB 0.354 19.328 19.000 -0.043 0.000 1.035 92 A HN 0.205 nan 8.150 nan 0.000 0.491 93 D N 0.847 121.293 120.400 0.077 0.000 2.213 93 D HA 0.233 4.902 4.640 0.049 0.000 0.205 93 D C 0.761 177.125 176.300 0.106 0.000 0.961 93 D CA 1.752 55.786 54.000 0.058 0.000 0.853 93 D CB 0.328 41.144 40.800 0.028 0.000 0.967 93 D HN 0.692 nan 8.370 nan 0.000 0.496 94 A N 0.111 123.021 122.820 0.151 0.000 2.594 94 A HA 0.685 5.034 4.320 0.049 0.000 0.291 94 A C -1.516 176.147 177.584 0.131 0.000 1.105 94 A CA -0.579 51.605 52.037 0.245 0.000 0.694 94 A CB 2.029 21.174 19.000 0.241 0.000 1.291 94 A HN 0.081 nan 8.150 nan 0.000 0.410 95 I N 0.554 121.222 120.570 0.162 0.000 2.686 95 I HA 0.564 4.763 4.170 0.049 0.000 0.295 95 I C -1.455 174.654 176.117 -0.013 0.000 1.114 95 I CA -1.076 60.164 61.300 -0.100 0.000 1.038 95 I CB 1.604 39.462 38.000 -0.237 0.000 1.238 95 I HN 0.620 nan 8.210 nan 0.000 0.420 96 I N 7.216 127.717 120.570 -0.115 0.000 2.365 96 I HA 0.384 4.583 4.170 0.049 0.000 0.291 96 I C -0.707 175.385 176.117 -0.041 0.000 1.004 96 I CA -0.603 60.671 61.300 -0.043 0.000 1.311 96 I CB 1.538 39.474 38.000 -0.106 0.000 1.401 96 I HN 0.196 nan 8.210 nan 0.000 0.491 97 V N 5.426 125.330 119.914 -0.017 0.000 2.680 97 V HA 0.341 4.490 4.120 0.049 0.000 0.309 97 V C -0.071 175.999 176.094 -0.041 0.000 1.052 97 V CA -0.854 61.435 62.300 -0.019 0.000 0.908 97 V CB 1.894 33.720 31.823 0.006 0.000 1.001 97 V HN 0.557 nan 8.190 nan 0.000 0.431 98 H N 2.154 121.193 119.070 -0.051 0.000 2.652 98 H HA 0.273 4.859 4.556 0.051 0.000 0.349 98 H C 0.989 176.239 175.328 -0.130 0.000 1.099 98 H CA 0.825 56.813 56.048 -0.100 0.000 1.417 98 H CB 1.978 31.542 29.762 -0.330 0.000 1.457 98 H HN 0.841 nan 8.280 nan 0.000 0.568 99 G N 2.864 111.756 108.800 0.153 0.000 2.719 99 G HA2 -0.155 3.834 3.960 0.049 0.000 0.211 99 G HA3 -0.155 3.834 3.960 0.049 0.000 0.211 99 G C 1.365 176.326 174.900 0.103 0.000 1.140 99 G CA -0.013 45.151 45.100 0.105 0.000 0.790 99 G HN 0.614 nan 8.290 nan 0.000 0.529 100 F N 2.093 122.116 119.950 0.122 0.000 2.269 100 F HA 0.128 4.684 4.527 0.049 0.000 0.301 100 F C -0.434 175.378 175.800 0.021 0.000 1.082 100 F CA 0.191 58.222 58.000 0.051 0.000 1.360 100 F CB -1.557 37.449 39.000 0.010 0.000 1.041 100 F HN 0.029 nan 8.300 nan 0.000 0.512 101 P HA 0.242 nan 4.420 nan 0.000 0.237 101 P C 0.351 177.641 177.300 -0.017 0.000 1.178 101 P CA 1.254 64.277 63.100 -0.130 0.000 0.766 101 P CB -0.086 31.441 31.700 -0.289 0.000 0.876 102 G N -1.440 107.365 108.800 0.008 0.000 2.497 102 G HA2 0.097 4.086 3.960 0.049 0.000 0.686 102 G HA3 0.097 4.086 3.960 0.049 0.000 0.686 102 G C 0.681 175.592 174.900 0.018 0.000 1.288 102 G CA -0.468 44.648 45.100 0.027 0.000 0.899 102 G HN 0.063 nan 8.290 nan 0.000 0.608 103 A N -0.150 122.685 122.820 0.026 0.000 1.902 103 A HA 0.051 4.401 4.320 0.049 0.000 0.217 103 A C 2.166 179.759 177.584 0.014 0.000 1.181 103 A CA 2.686 54.737 52.037 0.023 0.000 0.623 103 A CB -0.605 18.411 19.000 0.027 0.000 0.818 103 A HN 1.416 nan 8.150 nan 0.000 0.443 104 D N -0.252 120.155 120.400 0.011 0.000 2.144 104 D HA -0.090 4.580 4.640 0.049 0.000 0.200 104 D C 1.813 178.115 176.300 0.004 0.000 0.978 104 D CA 1.608 55.612 54.000 0.008 0.000 0.833 104 D CB -0.916 39.889 40.800 0.008 0.000 0.961 104 D HN 0.298 nan 8.370 nan 0.000 0.470 105 S N -0.299 115.399 115.700 -0.004 0.000 2.383 105 S HA -0.061 4.439 4.470 0.049 0.000 0.227 105 S C 2.202 176.797 174.600 -0.007 0.000 1.026 105 S CA 0.816 59.009 58.200 -0.013 0.000 0.981 105 S CB -0.182 62.995 63.200 -0.038 0.000 0.818 105 S HN 0.202 nan 8.310 nan 0.000 0.472 106 V N 1.735 121.646 119.914 -0.004 0.000 2.379 106 V HA -0.096 4.053 4.120 0.049 0.000 0.245 106 V C 2.440 178.538 176.094 0.008 0.000 1.044 106 V CA 1.641 63.942 62.300 0.001 0.000 1.036 106 V CB -0.598 31.227 31.823 0.004 0.000 0.664 106 V HN 0.375 nan 8.190 nan 0.000 0.453 107 R N 0.521 121.027 120.500 0.010 0.000 2.091 107 R HA -0.205 4.164 4.340 0.049 0.000 0.238 107 R C 2.298 178.609 176.300 0.019 0.000 1.136 107 R CA 1.761 57.868 56.100 0.012 0.000 0.959 107 R CB -0.488 29.819 30.300 0.012 0.000 0.856 107 R HN 0.480 nan 8.270 nan 0.000 0.437 108 A N 0.409 123.240 122.820 0.018 0.000 1.917 108 A HA -0.225 4.124 4.320 0.049 0.000 0.219 108 A C 2.485 180.094 177.584 0.041 0.000 1.182 108 A CA 1.783 53.835 52.037 0.025 0.000 0.633 108 A CB -0.969 18.041 19.000 0.018 0.000 0.819 108 A HN 0.621 nan 8.150 nan 0.000 0.448 109 C N -0.922 118.403 119.300 0.042 0.000 2.446 109 C HA 0.003 4.492 4.460 0.049 0.000 0.277 109 C C 2.624 177.672 174.990 0.097 0.000 1.275 109 C CA 0.851 59.912 59.018 0.071 0.000 1.727 109 C CB -1.550 26.221 27.740 0.052 0.000 2.010 109 C HN 0.627 nan 8.230 nan 0.000 0.486 110 L N 1.381 122.636 121.223 0.053 0.000 2.042 110 L HA -0.178 4.192 4.340 0.049 0.000 0.210 110 L C 2.405 179.296 176.870 0.036 0.000 1.076 110 L CA 1.429 56.290 54.840 0.035 0.000 0.749 110 L CB -0.771 41.291 42.059 0.006 0.000 0.893 110 L HN 0.428 nan 8.230 nan 0.000 0.432 111 N N -0.228 118.494 118.700 0.037 0.000 2.084 111 N HA -0.145 4.624 4.740 0.049 0.000 0.190 111 N C 1.889 177.427 175.510 0.048 0.000 1.030 111 N CA 1.324 54.393 53.050 0.031 0.000 0.849 111 N CB -0.540 37.964 38.487 0.028 0.000 1.012 111 N HN 0.123 nan 8.380 nan 0.000 0.423 112 V N 1.721 121.689 119.914 0.090 0.000 2.343 112 V HA -0.190 3.959 4.120 0.049 0.000 0.247 112 V C 2.476 178.648 176.094 0.130 0.000 1.051 112 V CA 1.770 64.153 62.300 0.138 0.000 1.036 112 V CB -1.044 30.905 31.823 0.210 0.000 0.654 112 V HN 0.292 nan 8.190 nan 0.000 0.451 113 A N 0.143 123.050 122.820 0.146 0.000 1.883 113 A HA -0.291 4.058 4.320 0.049 0.000 0.217 113 A C 2.204 179.706 177.584 -0.138 0.000 1.186 113 A CA 2.231 54.220 52.037 -0.080 0.000 0.624 113 A CB -0.576 18.431 19.000 0.011 0.000 0.822 113 A HN 0.572 nan 8.150 nan 0.000 0.444 114 E N 0.273 120.440 120.200 -0.055 0.000 2.038 114 E HA -0.245 4.134 4.350 0.049 0.000 0.195 114 E C 1.978 178.542 176.600 -0.059 0.000 1.000 114 E CA 2.002 58.367 56.400 -0.057 0.000 0.803 114 E CB -0.417 29.267 29.700 -0.028 0.000 0.750 114 E HN 0.706 nan 8.360 nan 0.000 0.448 115 E N -0.638 119.542 120.200 -0.033 0.000 2.085 115 E HA -0.183 4.196 4.350 0.049 0.000 0.194 115 E C 1.758 178.330 176.600 -0.047 0.000 0.994 115 E CA 1.511 57.896 56.400 -0.025 0.000 0.801 115 E CB -0.123 29.580 29.700 0.004 0.000 0.743 115 E HN 0.372 nan 8.360 nan 0.000 0.453 116 M N -0.732 118.819 119.600 -0.081 0.000 2.561 116 M HA 0.165 4.675 4.480 0.049 0.000 0.238 116 M C 1.056 177.240 176.300 -0.193 0.000 1.131 116 M CA 0.634 55.861 55.300 -0.122 0.000 1.046 116 M CB 0.915 33.441 32.600 -0.123 0.000 1.532 116 M HN 0.317 nan 8.290 nan 0.000 0.497 117 G N 1.749 110.439 108.800 -0.183 0.000 2.198 117 G HA2 -0.223 3.767 3.960 0.049 0.000 0.260 117 G HA3 -0.223 3.767 3.960 0.049 0.000 0.260 117 G C 0.125 174.876 174.900 -0.248 0.000 1.025 117 G CA 0.080 45.076 45.100 -0.174 0.000 0.769 117 G HN 0.342 nan 8.290 nan 0.000 0.507 118 R N -0.241 120.007 120.500 -0.421 0.000 2.893 118 R HA 0.795 5.164 4.340 0.049 0.000 0.223 118 R C 0.276 176.386 176.300 -0.317 0.000 1.433 118 R CA -0.667 55.120 56.100 -0.522 0.000 1.063 118 R CB 0.384 29.896 30.300 -1.315 0.000 1.758 118 R HN 0.465 nan 8.270 nan 0.000 0.524 119 E N -0.090 120.011 120.200 -0.166 0.000 2.343 119 E HA 0.453 4.833 4.350 0.049 0.000 0.270 119 E C -1.080 175.633 176.600 0.188 0.000 0.895 119 E CA -0.896 55.507 56.400 0.005 0.000 0.767 119 E CB 2.885 32.615 29.700 0.050 0.000 1.248 119 E HN 0.027 nan 8.360 nan 0.000 0.440 120 V N 2.544 122.524 119.914 0.109 0.000 2.513 120 V HA 0.419 4.568 4.120 0.049 0.000 0.299 120 V C -0.972 175.151 176.094 0.048 0.000 1.035 120 V CA -0.558 61.833 62.300 0.150 0.000 0.889 120 V CB 0.963 32.825 31.823 0.065 0.000 0.988 120 V HN 0.534 nan 8.190 nan 0.000 0.440 121 F N 4.403 124.323 119.950 -0.050 0.000 2.444 121 F HA 0.556 5.111 4.527 0.047 0.000 0.342 121 F C -0.177 175.549 175.800 -0.123 0.000 1.121 121 F CA -0.631 57.318 58.000 -0.085 0.000 0.997 121 F CB 1.835 40.818 39.000 -0.027 0.000 1.130 121 F HN 0.307 nan 8.300 nan 0.000 0.454 122 L N 5.584 126.736 121.223 -0.118 0.000 2.265 122 L HA 0.465 4.834 4.340 0.049 0.000 0.288 122 L C -1.000 175.907 176.870 0.062 0.000 1.058 122 L CA -0.632 54.162 54.840 -0.077 0.000 0.809 122 L CB 0.925 42.861 42.059 -0.205 0.000 1.179 122 L HN 0.524 nan 8.230 nan 0.000 0.429 123 L N 5.091 126.350 121.223 0.060 0.000 2.268 123 L HA 0.334 4.704 4.340 0.049 0.000 0.289 123 L C 1.201 178.176 176.870 0.174 0.000 1.064 123 L CA 0.645 55.534 54.840 0.082 0.000 0.824 123 L CB 0.699 42.707 42.059 -0.086 0.000 1.202 123 L HN 0.904 nan 8.230 nan 0.000 0.433 124 T N 0.955 115.634 114.554 0.209 0.000 3.009 124 T HA 0.157 4.536 4.350 0.049 0.000 0.258 124 T C 0.341 175.162 174.700 0.201 0.000 1.063 124 T CA 0.724 62.952 62.100 0.215 0.000 1.139 124 T CB -0.137 68.848 68.868 0.195 0.000 0.890 124 T HN 0.701 nan 8.240 nan 0.000 0.471 125 E N -0.360 119.948 120.200 0.180 0.000 2.416 125 E HA 0.589 4.969 4.350 0.049 0.000 0.280 125 E C -1.523 175.178 176.600 0.167 0.000 1.055 125 E CA -1.178 55.321 56.400 0.166 0.000 0.825 125 E CB 1.205 30.964 29.700 0.098 0.000 1.312 125 E HN 0.147 nan 8.360 nan 0.000 0.452 126 M N 0.927 120.632 119.600 0.176 0.000 2.762 126 M HA 0.313 4.823 4.480 0.049 0.000 0.306 126 M C 0.768 177.163 176.300 0.158 0.000 1.223 126 M CA -0.748 54.683 55.300 0.218 0.000 0.896 126 M CB 1.997 34.842 32.600 0.409 0.000 1.684 126 M HN 0.774 nan 8.290 nan 0.000 0.491 127 S N -1.369 114.455 115.700 0.208 0.000 2.524 127 S HA 0.032 4.531 4.470 0.049 0.000 0.216 127 S C 0.518 175.203 174.600 0.143 0.000 0.987 127 S CA -0.143 58.139 58.200 0.136 0.000 0.909 127 S CB -0.498 62.770 63.200 0.113 0.000 0.781 127 S HN 0.766 nan 8.310 nan 0.000 0.521 128 H N 0.594 119.685 119.070 0.036 0.000 2.508 128 H HA 0.475 5.060 4.556 0.049 0.000 0.358 128 H C -2.400 172.935 175.328 0.012 0.000 1.212 128 H CA -2.007 54.057 56.048 0.026 0.000 1.356 128 H CB -0.312 29.472 29.762 0.037 0.000 1.525 128 H HN -0.111 nan 8.280 nan 0.000 0.578 129 P HA -0.110 nan 4.420 nan 0.000 0.216 129 P C 1.719 178.869 177.300 -0.249 0.000 1.153 129 P CA 2.402 65.426 63.100 -0.126 0.000 0.858 129 P CB -0.390 31.291 31.700 -0.031 0.000 0.789 130 G N -0.116 108.512 108.800 -0.288 0.000 2.479 130 G HA2 -0.242 3.747 3.960 0.049 0.000 0.220 130 G HA3 -0.242 3.747 3.960 0.049 0.000 0.220 130 G C 1.584 176.247 174.900 -0.395 0.000 1.115 130 G CA 0.751 45.702 45.100 -0.248 0.000 0.757 130 G HN 0.345 nan 8.290 nan 0.000 0.560 131 A N 0.876 123.265 122.820 -0.717 0.000 2.024 131 A HA -0.050 4.299 4.320 0.049 0.000 0.220 131 A C 2.096 179.552 177.584 -0.214 0.000 1.164 131 A CA 1.743 53.553 52.037 -0.379 0.000 0.643 131 A CB -0.295 18.515 19.000 -0.317 0.000 0.806 131 A HN 0.496 nan 8.150 nan 0.000 0.451 132 E N -0.717 119.347 120.200 -0.227 0.000 2.268 132 E HA -0.112 4.267 4.350 0.049 0.000 0.195 132 E C 1.906 178.362 176.600 -0.240 0.000 0.995 132 E CA 0.905 57.196 56.400 -0.182 0.000 0.836 132 E CB -0.231 29.376 29.700 -0.155 0.000 0.763 132 E HN 0.702 nan 8.360 nan 0.000 0.491 133 M N -0.658 118.728 119.600 -0.358 0.000 2.077 133 M HA -0.103 4.406 4.480 0.049 0.000 0.261 133 M C 1.138 176.938 176.300 -0.833 0.000 1.070 133 M CA 1.719 56.609 55.300 -0.683 0.000 1.125 133 M CB 0.050 32.084 32.600 -0.943 0.000 1.339 133 M HN 0.128 nan 8.290 nan 0.000 0.409 134 F N -1.980 117.918 119.950 -0.086 0.000 2.729 134 F HA 0.268 4.824 4.527 0.048 0.000 0.304 134 F C 1.776 177.526 175.800 -0.083 0.000 1.008 134 F CA -0.363 57.581 58.000 -0.092 0.000 1.188 134 F CB -0.333 38.586 39.000 -0.137 0.000 0.980 134 F HN -0.106 nan 8.300 nan 0.000 0.627 135 I N 1.203 121.819 120.570 0.077 0.000 2.202 135 I HA -0.295 3.904 4.170 0.049 0.000 0.242 135 I C 2.644 178.791 176.117 0.049 0.000 1.091 135 I CA 1.899 63.236 61.300 0.061 0.000 1.368 135 I CB -0.510 37.533 38.000 0.071 0.000 1.058 135 I HN 0.247 nan 8.210 nan 0.000 0.410 136 Q N 0.932 120.735 119.800 0.005 0.000 2.170 136 Q HA -0.122 4.247 4.340 0.049 0.000 0.203 136 Q C 2.142 178.147 176.000 0.008 0.000 0.976 136 Q CA 1.708 57.510 55.803 -0.001 0.000 0.858 136 Q CB -0.862 27.856 28.738 -0.034 0.000 0.907 136 Q HN 0.453 nan 8.270 nan 0.000 0.433 137 G N 0.604 109.410 108.800 0.010 0.000 2.470 137 G HA2 -0.092 3.898 3.960 0.049 0.000 0.220 137 G HA3 -0.092 3.898 3.960 0.049 0.000 0.220 137 G C 1.316 176.238 174.900 0.037 0.000 1.121 137 G CA 0.632 45.743 45.100 0.019 0.000 0.766 137 G HN 0.540 nan 8.290 nan 0.000 0.553 138 A N -0.141 122.712 122.820 0.055 0.000 2.390 138 A HA 0.725 5.075 4.320 0.049 0.000 0.232 138 A C 2.398 180.027 177.584 0.075 0.000 1.233 138 A CA 1.183 53.262 52.037 0.069 0.000 0.907 138 A CB -0.064 18.991 19.000 0.091 0.000 0.967 138 A HN 0.503 nan 8.150 nan 0.000 0.512 139 A N 1.098 123.957 122.820 0.065 0.000 1.884 139 A HA -0.264 4.085 4.320 0.049 0.000 0.219 139 A C 1.736 179.349 177.584 0.048 0.000 1.197 139 A CA 2.173 54.250 52.037 0.065 0.000 0.637 139 A CB -0.614 18.410 19.000 0.041 0.000 0.827 139 A HN 0.417 nan 8.150 nan 0.000 0.450 140 D N -0.934 119.481 120.400 0.025 0.000 2.104 140 D HA -0.167 4.502 4.640 0.049 0.000 0.194 140 D C 1.924 178.240 176.300 0.026 0.000 0.994 140 D CA 1.606 55.613 54.000 0.011 0.000 0.830 140 D CB -0.416 40.384 40.800 0.000 0.000 0.959 140 D HN 0.732 nan 8.370 nan 0.000 0.452 141 E N 0.021 120.244 120.200 0.039 0.000 2.106 141 E HA -0.108 4.272 4.350 0.049 0.000 0.192 141 E C 2.308 178.949 176.600 0.068 0.000 0.984 141 E CA 0.371 56.800 56.400 0.047 0.000 0.806 141 E CB 0.005 29.734 29.700 0.048 0.000 0.750 141 E HN 0.254 nan 8.360 nan 0.000 0.458 142 I N 0.747 121.369 120.570 0.088 0.000 2.226 142 I HA -0.251 3.949 4.170 0.049 0.000 0.245 142 I C 2.559 178.754 176.117 0.130 0.000 1.100 142 I CA 0.967 62.339 61.300 0.119 0.000 1.374 142 I CB -0.354 37.738 38.000 0.154 0.000 1.057 142 I HN 0.156 nan 8.210 nan 0.000 0.413 143 A N 1.033 123.916 122.820 0.105 0.000 1.902 143 A HA -0.198 4.151 4.320 0.049 0.000 0.217 143 A C 2.385 180.016 177.584 0.077 0.000 1.181 143 A CA 1.445 53.536 52.037 0.091 0.000 0.623 143 A CB -0.560 18.431 19.000 -0.015 0.000 0.818 143 A HN 0.326 nan 8.150 nan 0.000 0.443 144 R N -1.167 119.363 120.500 0.049 0.000 2.096 144 R HA -0.080 4.289 4.340 0.049 0.000 0.235 144 R C 2.318 178.658 176.300 0.067 0.000 1.127 144 R CA 1.499 57.624 56.100 0.042 0.000 0.968 144 R CB -0.442 29.875 30.300 0.027 0.000 0.861 144 R HN 0.706 nan 8.270 nan 0.000 0.440 145 M N 0.406 120.053 119.600 0.080 0.000 2.117 145 M HA -0.091 4.418 4.480 0.049 0.000 0.262 145 M C 2.050 178.408 176.300 0.097 0.000 1.065 145 M CA 2.104 57.451 55.300 0.078 0.000 1.114 145 M CB -0.330 32.316 32.600 0.077 0.000 1.361 145 M HN 0.233 nan 8.290 nan 0.000 0.408 146 G N -0.096 108.795 108.800 0.152 0.000 2.446 146 G HA2 -0.184 3.805 3.960 0.049 0.000 0.217 146 G HA3 -0.184 3.805 3.960 0.049 0.000 0.217 146 G C 1.326 176.344 174.900 0.196 0.000 1.168 146 G CA 1.140 46.354 45.100 0.190 0.000 0.771 146 G HN 0.408 nan 8.290 nan 0.000 0.551 147 V N 1.559 121.596 119.914 0.206 0.000 2.287 147 V HA -0.177 3.972 4.120 0.049 0.000 0.248 147 V C 2.555 178.700 176.094 0.086 0.000 1.053 147 V CA 2.232 64.619 62.300 0.144 0.000 1.027 147 V CB -0.493 31.374 31.823 0.074 0.000 0.646 147 V HN 0.273 nan 8.190 nan 0.000 0.447 148 D N 0.041 120.482 120.400 0.067 0.000 2.178 148 D HA -0.107 4.562 4.640 0.049 0.000 0.201 148 D C 1.950 178.274 176.300 0.040 0.000 0.980 148 D CA 1.094 55.121 54.000 0.045 0.000 0.842 148 D CB -0.198 40.626 40.800 0.039 0.000 0.948 148 D HN 0.365 nan 8.370 nan 0.000 0.472 149 L N -0.712 120.539 121.223 0.046 0.000 2.492 149 L HA 0.123 4.493 4.340 0.049 0.000 0.223 149 L C 1.431 178.313 176.870 0.020 0.000 1.132 149 L CA 0.508 55.365 54.840 0.029 0.000 0.850 149 L CB -0.087 41.986 42.059 0.025 0.000 0.966 149 L HN 0.141 nan 8.230 nan 0.000 0.454 150 G N 0.100 108.920 108.800 0.034 0.000 2.132 150 G HA2 -0.231 3.758 3.960 0.049 0.000 0.228 150 G HA3 -0.231 3.758 3.960 0.049 0.000 0.228 150 G C 0.165 175.067 174.900 0.004 0.000 1.000 150 G CA -0.044 45.070 45.100 0.023 0.000 0.693 150 G HN 0.075 nan 8.290 nan 0.000 0.515 151 V N 0.173 120.087 119.914 -0.000 0.000 2.637 151 V HA 0.297 4.446 4.120 0.049 0.000 0.296 151 V C 1.373 177.428 176.094 -0.066 0.000 1.046 151 V CA 1.121 63.348 62.300 -0.122 0.000 1.066 151 V CB 1.451 33.105 31.823 -0.281 0.000 0.968 151 V HN 0.436 nan 8.190 nan 0.000 0.483 152 K N 2.343 122.655 120.400 -0.147 0.000 2.380 152 K HA 0.266 4.615 4.320 0.049 0.000 0.198 152 K C 0.023 176.585 176.600 -0.063 0.000 1.070 152 K CA -0.059 56.219 56.287 -0.016 0.000 1.040 152 K CB 0.461 32.938 32.500 -0.039 0.000 0.903 152 K HN 0.573 nan 8.250 nan 0.000 0.549 153 N N 0.650 119.095 118.700 -0.424 0.000 2.342 153 N HA 0.302 5.071 4.740 0.049 0.000 0.293 153 N C -1.282 173.853 175.510 -0.626 0.000 1.026 153 N CA -0.304 52.391 53.050 -0.592 0.000 0.857 153 N CB 1.410 38.993 38.487 -1.507 0.000 1.256 153 N HN -0.068 nan 8.380 nan 0.000 0.484 154 Y N -0.477 119.771 120.300 -0.087 0.000 2.605 154 Y HA 0.554 5.133 4.550 0.048 0.000 0.343 154 Y C -0.177 175.817 175.900 0.158 0.000 1.036 154 Y CA -1.002 57.131 58.100 0.054 0.000 1.065 154 Y CB 1.896 40.366 38.460 0.016 0.000 1.288 154 Y HN 0.069 nan 8.280 nan 0.000 0.481 155 V N 1.354 121.445 119.914 0.294 0.000 2.531 155 V HA 0.856 5.005 4.120 0.049 0.000 0.301 155 V C -0.166 176.016 176.094 0.146 0.000 1.034 155 V CA -0.588 61.825 62.300 0.188 0.000 0.865 155 V CB 1.375 33.278 31.823 0.133 0.000 0.995 155 V HN 0.918 nan 8.190 nan 0.000 0.424 156 G N 4.278 113.137 108.800 0.099 0.000 2.574 156 G HA2 0.771 4.761 3.960 0.049 0.000 0.299 156 G HA3 0.771 4.761 3.960 0.049 0.000 0.299 156 G C -3.200 171.734 174.900 0.058 0.000 1.298 156 G CA -1.683 43.461 45.100 0.073 0.000 0.952 156 G HN 0.481 nan 8.290 nan 0.000 0.477 157 P HA 0.109 nan 4.420 nan 0.000 0.276 157 P C 0.746 178.071 177.300 0.041 0.000 1.253 157 P CA 0.076 63.206 63.100 0.049 0.000 0.766 157 P CB 1.962 33.690 31.700 0.048 0.000 0.845 158 S N 3.240 118.966 115.700 0.044 0.000 2.402 158 S HA -0.107 4.392 4.470 0.049 0.000 0.229 158 S C 1.726 176.349 174.600 0.038 0.000 1.021 158 S CA 1.964 60.190 58.200 0.044 0.000 0.974 158 S CB -1.024 62.196 63.200 0.034 0.000 0.800 158 S HN 0.621 nan 8.310 nan 0.000 0.484 159 T N -0.547 114.027 114.554 0.033 0.000 3.051 159 T HA 0.097 4.476 4.350 0.049 0.000 0.269 159 T C 0.885 175.595 174.700 0.017 0.000 1.127 159 T CA 0.428 62.543 62.100 0.025 0.000 1.107 159 T CB -0.308 68.576 68.868 0.027 0.000 0.898 159 T HN 0.349 nan 8.240 nan 0.000 0.517 160 R N 1.104 121.613 120.500 0.015 0.000 2.651 160 R HA 0.283 4.652 4.340 0.049 0.000 0.282 160 R C -2.439 173.857 176.300 -0.007 0.000 1.565 160 R CA -1.809 54.290 56.100 -0.002 0.000 1.661 160 R CB 1.258 31.548 30.300 -0.015 0.000 1.189 160 R HN 0.189 nan 8.270 nan 0.000 0.621 161 P HA -0.264 nan 4.420 nan 0.000 0.216 161 P C 1.261 178.519 177.300 -0.070 0.000 1.150 161 P CA 1.227 64.360 63.100 0.054 0.000 0.843 161 P CB 0.299 32.078 31.700 0.131 0.000 0.787 162 E N -0.165 120.001 120.200 -0.057 0.000 2.204 162 E HA -0.187 4.192 4.350 0.049 0.000 0.195 162 E C 1.635 178.142 176.600 -0.155 0.000 0.990 162 E CA 1.185 57.524 56.400 -0.101 0.000 0.821 162 E CB -0.622 29.047 29.700 -0.052 0.000 0.750 162 E HN 0.235 nan 8.360 nan 0.000 0.477 163 R N 0.097 120.520 120.500 -0.127 0.000 2.112 163 R HA 0.114 4.484 4.340 0.049 0.000 0.216 163 R C 2.454 178.647 176.300 -0.180 0.000 1.080 163 R CA 0.291 56.318 56.100 -0.121 0.000 0.996 163 R CB -0.884 29.376 30.300 -0.066 0.000 0.902 163 R HN 0.187 nan 8.270 nan 0.000 0.449 164 L N 1.253 122.354 121.223 -0.204 0.000 2.083 164 L HA -0.093 4.276 4.340 0.049 0.000 0.209 164 L C 2.458 179.000 176.870 -0.548 0.000 1.083 164 L CA 1.607 56.302 54.840 -0.242 0.000 0.752 164 L CB -0.724 41.278 42.059 -0.095 0.000 0.899 164 L HN 0.112 nan 8.230 nan 0.000 0.433 165 S N -0.965 114.157 115.700 -0.962 0.000 2.356 165 S HA -0.257 4.243 4.470 0.049 0.000 0.223 165 S C 2.280 176.574 174.600 -0.509 0.000 1.032 165 S CA 1.435 58.870 58.200 -1.275 0.000 1.005 165 S CB -0.249 62.315 63.200 -1.060 0.000 0.867 165 S HN 0.426 nan 8.310 nan 0.000 0.449 166 R N 0.870 121.170 120.500 -0.333 0.000 2.081 166 R HA 0.041 4.410 4.340 0.049 0.000 0.235 166 R C 2.168 178.368 176.300 -0.168 0.000 1.131 166 R CA 1.613 57.598 56.100 -0.192 0.000 0.960 166 R CB -1.269 28.947 30.300 -0.140 0.000 0.856 166 R HN 0.477 nan 8.270 nan 0.000 0.436 167 L N 0.648 121.764 121.223 -0.178 0.000 2.017 167 L HA -0.088 4.281 4.340 0.049 0.000 0.208 167 L C 2.303 179.060 176.870 -0.189 0.000 1.073 167 L CA 2.121 56.863 54.840 -0.164 0.000 0.745 167 L CB -0.789 41.191 42.059 -0.131 0.000 0.894 167 L HN 0.172 nan 8.230 nan 0.000 0.432 168 R N 0.271 120.672 120.500 -0.166 0.000 2.091 168 R HA -0.224 4.145 4.340 0.049 0.000 0.238 168 R C 2.289 178.537 176.300 -0.088 0.000 1.136 168 R CA 2.106 58.145 56.100 -0.100 0.000 0.959 168 R CB -0.740 29.564 30.300 0.007 0.000 0.856 168 R HN 0.665 nan 8.270 nan 0.000 0.437 169 E N -0.241 119.903 120.200 -0.093 0.000 2.077 169 E HA -0.178 4.201 4.350 0.049 0.000 0.193 169 E C 1.910 178.466 176.600 -0.074 0.000 0.989 169 E CA 1.697 58.060 56.400 -0.063 0.000 0.800 169 E CB -0.140 29.522 29.700 -0.064 0.000 0.746 169 E HN 0.483 nan 8.360 nan 0.000 0.452 170 I N 1.506 122.013 120.570 -0.104 0.000 2.163 170 I HA -0.244 3.955 4.170 0.049 0.000 0.240 170 I C 2.646 178.682 176.117 -0.135 0.000 1.081 170 I CA 1.183 62.420 61.300 -0.105 0.000 1.353 170 I CB -0.417 37.516 38.000 -0.112 0.000 1.054 170 I HN 0.308 nan 8.210 nan 0.000 0.407 171 I N -0.802 119.627 120.570 -0.235 0.000 2.830 171 I HA 0.236 4.435 4.170 0.049 0.000 0.263 171 I C 1.178 177.219 176.117 -0.126 0.000 1.230 171 I CA 0.583 61.705 61.300 -0.297 0.000 1.480 171 I CB -0.981 36.587 38.000 -0.719 0.000 1.095 171 I HN 0.302 nan 8.210 nan 0.000 0.455 172 G N 1.583 110.332 108.800 -0.084 0.000 2.760 172 G HA2 -0.219 3.770 3.960 0.049 0.000 0.246 172 G HA3 -0.219 3.770 3.960 0.049 0.000 0.246 172 G C 0.077 174.979 174.900 0.002 0.000 1.359 172 G CA 0.096 45.181 45.100 -0.026 0.000 0.861 172 G HN 0.344 nan 8.290 nan 0.000 0.541 173 Q N 0.219 120.033 119.800 0.023 0.000 2.432 173 Q HA 0.014 4.383 4.340 0.049 0.000 0.205 173 Q C 1.712 177.745 176.000 0.056 0.000 0.945 173 Q CA 1.437 57.265 55.803 0.042 0.000 0.924 173 Q CB 0.132 28.892 28.738 0.037 0.000 1.016 173 Q HN 0.844 nan 8.270 nan 0.000 0.503 174 D N -0.457 119.973 120.400 0.049 0.000 2.325 174 D HA 0.053 4.723 4.640 0.049 0.000 0.234 174 D C -0.084 176.266 176.300 0.084 0.000 1.122 174 D CA -0.004 54.029 54.000 0.056 0.000 0.850 174 D CB 0.287 41.111 40.800 0.040 0.000 0.921 174 D HN -0.222 nan 8.370 nan 0.000 0.513 175 S N -0.283 115.483 115.700 0.110 0.000 2.600 175 S HA 0.529 5.029 4.470 0.049 0.000 0.300 175 S C -1.206 173.539 174.600 0.242 0.000 1.087 175 S CA -0.774 57.534 58.200 0.180 0.000 0.965 175 S CB 1.684 64.997 63.200 0.189 0.000 1.089 175 S HN 0.203 nan 8.310 nan 0.000 0.496 176 F N 2.391 122.388 119.950 0.078 0.000 2.443 176 F HA 0.767 5.323 4.527 0.048 0.000 0.335 176 F C -1.110 174.775 175.800 0.143 0.000 1.104 176 F CA -1.138 56.905 58.000 0.071 0.000 1.013 176 F CB 1.012 40.014 39.000 0.003 0.000 1.136 176 F HN 0.374 nan 8.300 nan 0.000 0.470 177 L N 8.187 129.190 121.223 -0.367 0.000 2.409 177 L HA 0.651 5.021 4.340 0.049 0.000 0.272 177 L C -1.270 175.399 176.870 -0.334 0.000 0.980 177 L CA -0.619 54.106 54.840 -0.190 0.000 0.826 177 L CB 1.571 43.602 42.059 -0.046 0.000 1.268 177 L HN 0.580 nan 8.230 nan 0.000 0.407 178 I N 0.887 121.387 120.570 -0.116 0.000 2.693 178 I HA 0.844 5.043 4.170 0.049 0.000 0.303 178 I C -0.689 175.423 176.117 -0.008 0.000 1.025 178 I CA -0.569 60.674 61.300 -0.094 0.000 1.086 178 I CB 2.191 40.166 38.000 -0.042 0.000 1.268 178 I HN 0.615 nan 8.210 nan 0.000 0.440 179 S N 5.605 121.299 115.700 -0.010 0.000 2.672 179 S HA 0.674 5.173 4.470 0.049 0.000 0.291 179 S C -2.879 171.730 174.600 0.016 0.000 1.145 179 S CA -1.107 57.103 58.200 0.017 0.000 1.013 179 S CB 1.927 65.144 63.200 0.028 0.000 1.017 179 S HN 0.662 nan 8.310 nan 0.000 0.487 180 P HA 0.612 nan 4.420 nan 0.000 0.285 180 P C 0.436 177.756 177.300 0.033 0.000 1.280 180 P CA -0.034 63.081 63.100 0.024 0.000 0.862 180 P CB 1.393 33.108 31.700 0.025 0.000 1.153 181 G N -0.953 107.864 108.800 0.028 0.000 2.168 181 G HA2 -0.135 3.854 3.960 0.049 0.000 0.197 181 G HA3 -0.135 3.854 3.960 0.049 0.000 0.197 181 G C -0.326 174.583 174.900 0.015 0.000 0.997 181 G CA -0.275 44.843 45.100 0.029 0.000 0.658 181 G HN 0.473 nan 8.290 nan 0.000 0.513 182 V N 0.866 120.784 119.914 0.006 0.000 2.498 182 V HA 0.668 4.818 4.120 0.049 0.000 0.279 182 V C 1.558 177.640 176.094 -0.020 0.000 1.048 182 V CA 1.277 63.574 62.300 -0.004 0.000 0.967 182 V CB 0.563 32.383 31.823 -0.005 0.000 0.988 182 V HN 1.944 nan 8.190 nan 0.000 0.473 183 G N 4.889 113.675 108.800 -0.023 0.000 3.226 183 G HA2 -0.212 3.777 3.960 0.049 0.000 0.270 183 G HA3 -0.212 3.777 3.960 0.049 0.000 0.270 183 G C 1.179 176.057 174.900 -0.037 0.000 1.592 183 G CA 0.357 45.434 45.100 -0.038 0.000 1.055 183 G HN 1.352 nan 8.290 nan 0.000 0.582 184 A N -0.083 122.706 122.820 -0.052 0.000 1.927 184 A HA -0.077 4.272 4.320 0.049 0.000 0.220 184 A C 2.205 179.778 177.584 -0.020 0.000 1.185 184 A CA 2.674 54.683 52.037 -0.047 0.000 0.639 184 A CB -0.555 18.404 19.000 -0.068 0.000 0.820 184 A HN 0.781 nan 8.150 nan 0.000 0.451 185 Q N -2.259 117.537 119.800 -0.008 0.000 2.403 185 Q HA 0.290 4.659 4.340 0.049 0.000 0.203 185 Q C 1.205 177.209 176.000 0.008 0.000 0.932 185 Q CA 0.406 56.215 55.803 0.010 0.000 0.945 185 Q CB 0.257 29.010 28.738 0.026 0.000 1.045 185 Q HN 0.919 nan 8.270 nan 0.000 0.511 186 G N 0.215 109.014 108.800 -0.001 0.000 2.194 186 G HA2 -0.225 3.764 3.960 0.049 0.000 0.236 186 G HA3 -0.225 3.764 3.960 0.049 0.000 0.236 186 G C 0.417 175.318 174.900 0.003 0.000 0.987 186 G CA -0.416 44.684 45.100 -0.001 0.000 0.635 186 G HN 0.517 nan 8.290 nan 0.000 0.520 187 G N 0.078 108.882 108.800 0.007 0.000 2.491 187 G HA2 0.432 4.421 3.960 0.049 0.000 0.242 187 G HA3 0.432 4.421 3.960 0.049 0.000 0.242 187 G C -0.403 174.501 174.900 0.006 0.000 1.266 187 G CA 0.704 45.811 45.100 0.012 0.000 0.844 187 G HN 0.457 nan 8.290 nan 0.000 0.571 188 D N 1.721 122.127 120.400 0.010 0.000 2.233 188 D HA 0.358 5.027 4.640 0.049 0.000 0.240 188 D C -0.747 175.554 176.300 0.002 0.000 1.074 188 D CA -1.945 52.056 54.000 0.002 0.000 0.838 188 D CB 2.092 42.894 40.800 0.003 0.000 1.124 188 D HN 0.081 nan 8.370 nan 0.000 0.475 189 P HA -0.142 nan 4.420 nan 0.000 0.215 189 P C 1.335 178.627 177.300 -0.013 0.000 1.157 189 P CA 1.300 64.395 63.100 -0.009 0.000 0.874 189 P CB 0.068 31.758 31.700 -0.017 0.000 0.790 190 G N 0.372 109.160 108.800 -0.019 0.000 2.433 190 G HA2 -0.226 3.763 3.960 0.049 0.000 0.216 190 G HA3 -0.226 3.763 3.960 0.049 0.000 0.216 190 G C 1.667 176.542 174.900 -0.040 0.000 1.186 190 G CA 0.560 45.642 45.100 -0.030 0.000 0.779 190 G HN 0.188 nan 8.290 nan 0.000 0.543 191 E N 0.349 120.536 120.200 -0.021 0.000 2.110 191 E HA -0.097 4.282 4.350 0.049 0.000 0.193 191 E C 2.808 179.413 176.600 0.009 0.000 0.988 191 E CA 1.397 57.790 56.400 -0.011 0.000 0.804 191 E CB -0.631 29.086 29.700 0.028 0.000 0.745 191 E HN 0.354 nan 8.360 nan 0.000 0.458 192 T N 1.562 116.135 114.554 0.032 0.000 2.746 192 T HA -0.064 4.315 4.350 0.049 0.000 0.267 192 T C 1.902 176.621 174.700 0.032 0.000 1.039 192 T CA 0.626 62.767 62.100 0.068 0.000 1.142 192 T CB -0.126 68.770 68.868 0.046 0.000 0.866 192 T HN 0.114 nan 8.240 nan 0.000 0.444 193 L N 0.758 121.966 121.223 -0.025 0.000 2.622 193 L HA 0.096 4.465 4.340 0.049 0.000 0.233 193 L C 2.464 179.257 176.870 -0.129 0.000 1.156 193 L CA 0.402 55.212 54.840 -0.049 0.000 0.866 193 L CB -0.332 41.705 42.059 -0.037 0.000 0.980 193 L HN 0.172 nan 8.230 nan 0.000 0.448 194 R N -0.865 119.481 120.500 -0.258 0.000 2.153 194 R HA -0.021 4.348 4.340 0.049 0.000 0.218 194 R C 1.351 177.235 176.300 -0.695 0.000 1.072 194 R CA 1.160 56.932 56.100 -0.546 0.000 0.990 194 R CB 0.064 29.858 30.300 -0.844 0.000 0.889 194 R HN 0.296 nan 8.270 nan 0.000 0.452 195 F N -0.460 119.480 119.950 -0.017 0.000 2.619 195 F HA 0.356 4.912 4.527 0.048 0.000 0.281 195 F C 1.004 176.781 175.800 -0.037 0.000 1.065 195 F CA -0.573 57.412 58.000 -0.024 0.000 1.304 195 F CB -0.223 38.762 39.000 -0.026 0.000 1.059 195 F HN -0.180 nan 8.300 nan 0.000 0.648 196 A N 0.617 123.510 122.820 0.122 0.000 2.340 196 A HA 0.277 4.627 4.320 0.049 0.000 0.268 196 A C 0.750 178.313 177.584 -0.036 0.000 1.100 196 A CA -0.267 51.781 52.037 0.018 0.000 0.803 196 A CB 0.150 19.156 19.000 0.010 0.000 1.043 196 A HN 0.254 nan 8.150 nan 0.000 0.488 197 D N 0.271 120.593 120.400 -0.130 0.000 2.289 197 D HA 0.272 4.941 4.640 0.049 0.000 0.207 197 D C 0.548 176.820 176.300 -0.046 0.000 0.966 197 D CA 1.635 55.581 54.000 -0.090 0.000 0.868 197 D CB 0.330 41.027 40.800 -0.172 0.000 0.943 197 D HN 0.680 nan 8.370 nan 0.000 0.514 198 A N 0.632 123.388 122.820 -0.107 0.000 2.574 198 A HA 0.575 4.924 4.320 0.049 0.000 0.297 198 A C -0.812 176.756 177.584 -0.027 0.000 1.062 198 A CA -0.829 51.196 52.037 -0.020 0.000 0.686 198 A CB 1.141 20.168 19.000 0.044 0.000 1.285 198 A HN 0.095 nan 8.150 nan 0.000 0.403 199 I N -0.778 119.792 120.570 0.000 0.000 2.577 199 I HA 0.765 4.964 4.170 0.049 0.000 0.305 199 I C -0.764 175.355 176.117 0.003 0.000 0.986 199 I CA -0.885 60.415 61.300 -0.000 0.000 1.189 199 I CB 1.528 39.530 38.000 0.002 0.000 1.355 199 I HN 0.470 nan 8.210 nan 0.000 0.476 200 I N 4.984 125.555 120.570 0.001 0.000 2.378 200 I HA 0.467 4.666 4.170 0.049 0.000 0.291 200 I C -0.765 175.357 176.117 0.008 0.000 0.992 200 I CA -0.845 60.457 61.300 0.003 0.000 1.154 200 I CB 1.947 39.944 38.000 -0.005 0.000 1.315 200 I HN 0.342 nan 8.210 nan 0.000 0.448 201 V N 5.534 125.456 119.914 0.013 0.000 2.577 201 V HA 0.574 4.724 4.120 0.049 0.000 0.303 201 V C 0.484 176.593 176.094 0.024 0.000 1.042 201 V CA -0.304 61.998 62.300 0.002 0.000 0.872 201 V CB 1.403 33.217 31.823 -0.015 0.000 0.998 201 V HN 0.959 nan 8.190 nan 0.000 0.423 202 G N 2.609 111.406 108.800 -0.004 0.000 2.601 202 G HA2 0.392 4.381 3.960 0.049 0.000 0.214 202 G HA3 0.392 4.381 3.960 0.049 0.000 0.214 202 G C 1.418 176.026 174.900 -0.486 0.000 2.067 202 G CA 0.668 45.785 45.100 0.029 0.000 0.774 202 G HN 0.847 nan 8.290 nan 0.000 0.729 203 A N 0.481 122.801 122.820 -0.833 0.000 1.948 203 A HA -0.054 4.295 4.320 0.049 0.000 0.220 203 A C 2.545 179.802 177.584 -0.545 0.000 1.177 203 A CA 2.587 53.959 52.037 -1.107 0.000 0.636 203 A CB -0.858 17.804 19.000 -0.562 0.000 0.815 203 A HN 0.366 nan 8.150 nan 0.000 0.449 204 S N -0.881 114.637 115.700 -0.303 0.000 2.440 204 S HA -0.085 4.414 4.470 0.049 0.000 0.238 204 S C 1.619 176.128 174.600 -0.152 0.000 1.010 204 S CA 1.507 59.602 58.200 -0.176 0.000 0.972 204 S CB -0.342 62.789 63.200 -0.115 0.000 0.774 204 S HN 0.592 nan 8.310 nan 0.000 0.501 205 I N -0.383 120.085 120.570 -0.170 0.000 2.900 205 I HA -0.000 4.199 4.170 0.049 0.000 0.251 205 I C 2.021 178.127 176.117 -0.018 0.000 1.102 205 I CA 0.413 61.669 61.300 -0.073 0.000 1.457 205 I CB -0.308 37.683 38.000 -0.015 0.000 1.285 205 I HN 0.354 nan 8.210 nan 0.000 0.459 206 Y N 0.872 121.173 120.300 0.003 0.000 2.571 206 Y HA 0.107 4.684 4.550 0.046 0.000 0.294 206 Y C 1.675 177.582 175.900 0.012 0.000 1.141 206 Y CA 0.806 58.912 58.100 0.011 0.000 1.308 206 Y CB -0.857 37.616 38.460 0.022 0.000 1.002 206 Y HN 0.065 nan 8.280 nan 0.000 0.551 207 L N 0.371 121.581 121.223 -0.021 0.000 2.616 207 L HA 0.463 4.832 4.340 0.049 0.000 0.229 207 L C 1.299 178.170 176.870 0.001 0.000 1.110 207 L CA -0.145 54.712 54.840 0.028 0.000 0.884 207 L CB -0.249 41.775 42.059 -0.058 0.000 1.115 207 L HN 0.259 nan 8.230 nan 0.000 0.481 208 A N 0.094 122.903 122.820 -0.019 0.000 2.445 208 A HA 0.000 4.349 4.320 0.049 0.000 0.242 208 A C 0.874 178.462 177.584 0.007 0.000 1.075 208 A CA -0.162 51.865 52.037 -0.016 0.000 0.777 208 A CB 0.223 19.205 19.000 -0.029 0.000 1.013 208 A HN 0.179 nan 8.150 nan 0.000 0.493 209 D N 0.118 120.520 120.400 0.003 0.000 2.218 209 D HA -0.093 4.576 4.640 0.049 0.000 0.204 209 D C 0.063 176.371 176.300 0.012 0.000 0.976 209 D CA 1.386 55.392 54.000 0.010 0.000 0.853 209 D CB 0.183 40.987 40.800 0.005 0.000 0.939 209 D HN 0.513 nan 8.370 nan 0.000 0.481 210 N N -0.118 118.586 118.700 0.006 0.000 2.716 210 N HA 0.086 4.855 4.740 0.049 0.000 0.253 210 N C -2.049 173.464 175.510 0.004 0.000 1.170 210 N CA -1.643 51.413 53.050 0.009 0.000 0.807 210 N CB 1.794 40.284 38.487 0.005 0.000 1.183 210 N HN -0.181 nan 8.380 nan 0.000 0.524 211 P HA -0.160 nan 4.420 nan 0.000 0.216 211 P C 1.098 178.402 177.300 0.007 0.000 1.153 211 P CA 1.121 64.231 63.100 0.016 0.000 0.858 211 P CB 0.366 32.092 31.700 0.042 0.000 0.789 212 A N 0.723 123.567 122.820 0.041 0.000 1.883 212 A HA -0.095 4.254 4.320 0.049 0.000 0.217 212 A C 2.554 180.117 177.584 -0.036 0.000 1.186 212 A CA 2.451 54.544 52.037 0.094 0.000 0.624 212 A CB -1.580 17.519 19.000 0.164 0.000 0.822 212 A HN 0.256 nan 8.150 nan 0.000 0.444 213 A N -0.389 122.413 122.820 -0.031 0.000 1.930 213 A HA 0.225 4.574 4.320 0.049 0.000 0.217 213 A C 2.465 179.976 177.584 -0.121 0.000 1.175 213 A CA 1.890 53.884 52.037 -0.072 0.000 0.627 213 A CB -0.882 18.100 19.000 -0.031 0.000 0.815 213 A HN 1.011 nan 8.150 nan 0.000 0.443 214 A N -0.003 122.759 122.820 -0.098 0.000 1.873 214 A HA 0.181 4.531 4.320 0.049 0.000 0.215 214 A C 2.512 180.004 177.584 -0.153 0.000 1.186 214 A CA 2.015 53.991 52.037 -0.101 0.000 0.616 214 A CB -1.029 17.928 19.000 -0.071 0.000 0.823 214 A HN 0.994 nan 8.150 nan 0.000 0.442 215 A N -0.041 122.660 122.820 -0.199 0.000 1.877 215 A HA 0.141 4.490 4.320 0.049 0.000 0.216 215 A C 2.537 179.843 177.584 -0.463 0.000 1.186 215 A CA 2.243 54.115 52.037 -0.275 0.000 0.620 215 A CB -1.145 17.707 19.000 -0.247 0.000 0.822 215 A HN 1.107 nan 8.150 nan 0.000 0.443 216 A N -0.523 121.866 122.820 -0.718 0.000 1.908 216 A HA 0.075 4.424 4.320 0.049 0.000 0.218 216 A C 2.414 179.828 177.584 -0.283 0.000 1.181 216 A CA 2.064 53.703 52.037 -0.664 0.000 0.627 216 A CB -1.417 17.268 19.000 -0.525 0.000 0.818 216 A HN 0.766 nan 8.150 nan 0.000 0.445 217 G N -0.057 108.620 108.800 -0.204 0.000 2.418 217 G HA2 -0.182 3.808 3.960 0.049 0.000 0.217 217 G HA3 -0.182 3.808 3.960 0.049 0.000 0.217 217 G C 1.527 176.366 174.900 -0.101 0.000 1.158 217 G CA 1.111 46.140 45.100 -0.119 0.000 0.771 217 G HN 0.485 nan 8.290 nan 0.000 0.545 218 I N 0.535 121.038 120.570 -0.112 0.000 2.226 218 I HA -0.137 4.062 4.170 0.049 0.000 0.245 218 I C 2.643 178.719 176.117 -0.068 0.000 1.100 218 I CA 0.832 62.084 61.300 -0.080 0.000 1.374 218 I CB -0.173 37.781 38.000 -0.076 0.000 1.057 218 I HN 0.145 nan 8.210 nan 0.000 0.413 219 I N 0.443 120.959 120.570 -0.090 0.000 2.286 219 I HA -0.272 3.928 4.170 0.049 0.000 0.248 219 I C 2.578 178.673 176.117 -0.036 0.000 1.115 219 I CA 1.233 62.502 61.300 -0.052 0.000 1.392 219 I CB -0.308 37.662 38.000 -0.051 0.000 1.065 219 I HN 0.230 nan 8.210 nan 0.000 0.418 220 E N 1.259 121.428 120.200 -0.051 0.000 2.110 220 E HA -0.204 4.175 4.350 0.049 0.000 0.193 220 E C 2.188 178.772 176.600 -0.027 0.000 0.988 220 E CA 1.738 58.119 56.400 -0.031 0.000 0.804 220 E CB -0.197 29.481 29.700 -0.037 0.000 0.745 220 E HN 0.468 nan 8.360 nan 0.000 0.458 221 S N 0.020 115.700 115.700 -0.034 0.000 2.507 221 S HA -0.110 4.389 4.470 0.049 0.000 0.235 221 S C 1.637 176.223 174.600 -0.023 0.000 0.988 221 S CA 0.839 59.022 58.200 -0.028 0.000 0.944 221 S CB -0.674 62.507 63.200 -0.032 0.000 0.762 221 S HN 0.515 nan 8.310 nan 0.000 0.526 222 I N -3.199 117.359 120.570 -0.021 0.000 3.833 222 I HA 0.496 4.695 4.170 0.049 0.000 0.328 222 I C 1.332 177.444 176.117 -0.010 0.000 1.554 222 I CA -0.669 60.621 61.300 -0.017 0.000 1.116 222 I CB 0.212 38.203 38.000 -0.015 0.000 1.182 222 I HN -0.044 nan 8.210 nan 0.000 0.459 223 K N 2.398 122.793 120.400 -0.008 0.000 2.160 223 K HA -0.214 4.135 4.320 0.049 0.000 0.206 223 K C 1.657 178.256 176.600 -0.002 0.000 1.047 223 K CA 2.299 58.586 56.287 -0.001 0.000 0.930 223 K CB -0.025 32.475 32.500 -0.000 0.000 0.720 223 K HN 0.689 nan 8.250 nan 0.000 0.450 224 D N -0.011 120.384 120.400 -0.008 0.000 2.348 224 D HA -0.150 4.519 4.640 0.049 0.000 0.216 224 D C 1.384 177.676 176.300 -0.012 0.000 0.970 224 D CA 0.763 54.757 54.000 -0.010 0.000 0.889 224 D CB 0.066 40.857 40.800 -0.015 0.000 0.912 224 D HN 0.311 nan 8.370 nan 0.000 0.524 225 L N -0.587 120.629 121.223 -0.012 0.000 2.731 225 L HA 0.144 4.513 4.340 0.049 0.000 0.240 225 L C 1.927 178.797 176.870 0.001 0.000 1.120 225 L CA -0.306 54.526 54.840 -0.014 0.000 0.913 225 L CB 0.229 42.273 42.059 -0.026 0.000 1.213 225 L HN -0.068 nan 8.230 nan 0.000 0.515 226 L N 0.338 121.565 121.223 0.007 0.000 1.956 226 L HA -0.114 4.256 4.340 0.049 0.000 0.216 226 L C 1.205 178.090 176.870 0.026 0.000 1.073 226 L CA 1.793 56.644 54.840 0.019 0.000 0.762 226 L CB -0.380 41.692 42.059 0.022 0.000 0.889 226 L HN 0.309 nan 8.230 nan 0.000 0.433 227 N N 0.279 118.992 118.700 0.021 0.000 2.483 227 N HA 0.246 5.015 4.740 0.049 0.000 0.269 227 N C -2.020 173.504 175.510 0.023 0.000 1.209 227 N CA -0.811 52.253 53.050 0.024 0.000 0.969 227 N CB -0.143 38.355 38.487 0.019 0.000 1.173 227 N HN 0.243 nan 8.380 nan 0.000 0.475 228 P HA 0.000 nan 4.420 nan 0.000 0.216 228 P CA 0.000 63.117 63.100 0.029 0.000 0.800 228 P CB 0.000 31.716 31.700 0.026 0.000 0.726