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 1pda_1_A DATA FIRST_RESID 3 DATA SEQUENCE DNVLRIATRQ SPLALWQAHY VKDKLMASHP GLVVELVPMV TRGDVIXXXX DATA SEQUENCE XXXXXGKGLF VKELEVALLE NRADIAVHSM KDVPVEFPQG LGLVTICERE DATA SEQUENCE DPRDAFVSNN YDSLDALPAG SIVGTSSLRR QCQLAERRPD LIIRSLRGNV DATA SEQUENCE GTRLSKLDNG EYDAIILAVA GLKRLGLESR IRAALPPEIS LPAVGQGAVG DATA SEQUENCE IECRLDDSRT RELLAALNHH ETALRVTAER AMNTRLEGAC QVPIGSYAEL DATA SEQUENCE IDGEIWLRGL VGAPDGSQII RGERRGAPQD AEQMGISLAE ELLNNGAREI DATA SEQUENCE LAEVY 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 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.278 176.300 -0.037 0.000 2.045 3 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 3 D CB 0.000 40.782 40.800 -0.029 0.000 0.688 4 N N 1.386 120.065 118.700 -0.034 0.000 2.235 4 N HA 0.097 4.832 4.740 -0.008 0.000 0.231 4 N C -0.948 174.538 175.510 -0.040 0.000 1.177 4 N CA -0.041 52.986 53.050 -0.039 0.000 0.874 4 N CB 0.741 39.211 38.487 -0.028 0.000 1.097 4 N HN 0.055 nan 8.380 nan 0.000 0.518 5 V N 1.308 121.198 119.914 -0.040 0.000 2.628 5 V HA 0.515 4.630 4.120 -0.008 0.000 0.306 5 V C -0.767 175.300 176.094 -0.044 0.000 1.045 5 V CA -0.923 61.354 62.300 -0.038 0.000 0.905 5 V CB 1.968 33.773 31.823 -0.030 0.000 0.997 5 V HN 0.147 nan 8.190 nan 0.000 0.436 6 L N 5.272 126.467 121.223 -0.046 0.000 2.376 6 L HA 0.615 4.950 4.340 -0.008 0.000 0.275 6 L C -0.226 176.617 176.870 -0.044 0.000 0.987 6 L CA -0.175 54.636 54.840 -0.048 0.000 0.828 6 L CB 1.611 43.636 42.059 -0.058 0.000 1.249 6 L HN 0.581 nan 8.230 nan 0.000 0.409 7 R N 5.765 126.242 120.500 -0.039 0.000 2.294 7 R HA 0.585 4.921 4.340 -0.008 0.000 0.319 7 R C -0.861 175.415 176.300 -0.040 0.000 0.984 7 R CA -0.514 55.564 56.100 -0.037 0.000 0.861 7 R CB 1.322 31.605 30.300 -0.028 0.000 1.104 7 R HN 0.556 nan 8.270 nan 0.000 0.451 8 I N 2.795 123.336 120.570 -0.049 0.000 2.304 8 I HA 0.253 4.418 4.170 -0.008 0.000 0.291 8 I C 0.312 176.402 176.117 -0.045 0.000 1.018 8 I CA -0.487 60.781 61.300 -0.053 0.000 1.260 8 I CB 1.517 39.474 38.000 -0.071 0.000 1.390 8 I HN 0.635 nan 8.210 nan 0.000 0.475 9 A N 4.950 127.745 122.820 -0.042 0.000 2.328 9 A HA 0.683 4.999 4.320 -0.008 0.000 0.284 9 A C -0.013 177.544 177.584 -0.044 0.000 1.160 9 A CA -0.153 51.867 52.037 -0.029 0.000 0.818 9 A CB 0.988 19.980 19.000 -0.013 0.000 1.087 9 A HN 0.664 nan 8.150 nan 0.000 0.504 10 T N 1.556 116.101 114.554 -0.015 0.000 2.853 10 T HA 0.467 4.812 4.350 -0.008 0.000 0.311 10 T C -0.112 174.613 174.700 0.042 0.000 1.307 10 T CA -0.685 61.416 62.100 0.001 0.000 1.019 10 T CB 0.848 69.716 68.868 0.001 0.000 1.264 10 T HN 0.799 nan 8.240 nan 0.000 0.497 11 R N 1.187 121.729 120.500 0.071 0.000 2.822 11 R HA 0.270 4.605 4.340 -0.008 0.000 0.277 11 R C 0.838 177.182 176.300 0.074 0.000 1.102 11 R CA 0.001 56.155 56.100 0.089 0.000 1.207 11 R CB 0.241 30.611 30.300 0.117 0.000 1.139 11 R HN 0.631 nan 8.270 nan 0.000 0.557 12 Q N -0.000 119.844 119.800 0.074 0.000 2.179 12 Q HA 0.083 4.418 4.340 -0.008 0.000 0.213 12 Q C -0.224 175.816 176.000 0.067 0.000 0.833 12 Q CA -0.243 55.599 55.803 0.066 0.000 0.990 12 Q CB 1.041 29.813 28.738 0.057 0.000 1.132 12 Q HN 0.591 nan 8.270 nan 0.000 0.493 13 S N -0.525 115.215 115.700 0.068 0.000 2.624 13 S HA 0.223 4.688 4.470 -0.008 0.000 0.263 13 S C -1.928 172.714 174.600 0.070 0.000 1.287 13 S CA -1.161 57.074 58.200 0.058 0.000 0.990 13 S CB 0.862 64.086 63.200 0.041 0.000 0.950 13 S HN -0.143 nan 8.310 nan 0.000 0.561 14 P HA -0.096 nan 4.420 nan 0.000 0.216 14 P C 1.618 178.990 177.300 0.120 0.000 1.153 14 P CA 0.567 63.715 63.100 0.080 0.000 0.858 14 P CB -0.041 31.688 31.700 0.048 0.000 0.789 15 L N -0.474 120.794 121.223 0.075 0.000 2.056 15 L HA -0.022 4.313 4.340 -0.008 0.000 0.207 15 L C 2.230 179.195 176.870 0.158 0.000 1.078 15 L CA 1.913 56.807 54.840 0.091 0.000 0.749 15 L CB -1.552 40.502 42.059 -0.008 0.000 0.901 15 L HN -0.129 nan 8.230 nan 0.000 0.433 16 A N -0.532 122.356 122.820 0.113 0.000 1.902 16 A HA -0.175 4.141 4.320 -0.008 0.000 0.217 16 A C 2.244 179.919 177.584 0.152 0.000 1.181 16 A CA 2.036 54.145 52.037 0.119 0.000 0.623 16 A CB -0.885 18.166 19.000 0.086 0.000 0.818 16 A HN 0.502 nan 8.150 nan 0.000 0.443 17 L N -2.870 118.453 121.223 0.166 0.000 2.156 17 L HA -0.143 4.193 4.340 -0.008 0.000 0.208 17 L C 2.424 179.457 176.870 0.272 0.000 1.095 17 L CA 1.156 56.118 54.840 0.202 0.000 0.770 17 L CB -0.418 41.752 42.059 0.186 0.000 0.914 17 L HN 0.750 nan 8.230 nan 0.000 0.439 18 W N 1.155 122.522 121.300 0.112 0.000 2.355 18 W HA -0.235 4.421 4.660 -0.008 0.000 0.309 18 W C 2.608 179.215 176.519 0.147 0.000 1.206 18 W CA 1.563 58.968 57.345 0.100 0.000 1.284 18 W CB -0.081 29.392 29.460 0.021 0.000 1.145 18 W HN 0.090 nan 8.180 nan 0.000 0.502 19 Q N -0.123 119.922 119.800 0.408 0.000 2.096 19 Q HA -0.220 4.115 4.340 -0.008 0.000 0.204 19 Q C 2.412 178.492 176.000 0.133 0.000 0.982 19 Q CA 1.856 57.833 55.803 0.289 0.000 0.850 19 Q CB -0.719 28.171 28.738 0.253 0.000 0.901 19 Q HN 0.410 nan 8.270 nan 0.000 0.422 20 A N 0.439 123.306 122.820 0.078 0.000 1.902 20 A HA -0.217 4.099 4.320 -0.008 0.000 0.217 20 A C 1.548 179.069 177.584 -0.104 0.000 1.181 20 A CA 1.696 53.725 52.037 -0.014 0.000 0.623 20 A CB -0.695 18.282 19.000 -0.038 0.000 0.818 20 A HN 0.367 nan 8.150 nan 0.000 0.443 21 H N -2.806 116.181 119.070 -0.139 0.000 2.389 21 H HA -0.116 4.436 4.556 -0.007 0.000 0.299 21 H C 1.861 177.028 175.328 -0.268 0.000 1.081 21 H CA 2.093 58.015 56.048 -0.211 0.000 1.345 21 H CB -0.309 29.291 29.762 -0.271 0.000 1.393 21 H HN 0.694 nan 8.280 nan 0.000 0.520 22 Y N 0.599 120.650 120.300 -0.415 0.000 2.181 22 Y HA -0.233 4.312 4.550 -0.008 0.000 0.288 22 Y C 2.184 177.971 175.900 -0.187 0.000 1.146 22 Y CA 1.235 59.085 58.100 -0.417 0.000 1.164 22 Y CB -0.519 37.549 38.460 -0.652 0.000 0.982 22 Y HN -0.019 nan 8.280 nan 0.000 0.515 23 V N 1.301 121.136 119.914 -0.131 0.000 2.295 23 V HA -0.306 3.809 4.120 -0.008 0.000 0.246 23 V C 2.484 178.478 176.094 -0.167 0.000 1.049 23 V CA 2.342 64.554 62.300 -0.147 0.000 1.024 23 V CB -0.773 31.046 31.823 -0.006 0.000 0.648 23 V HN 0.405 nan 8.190 nan 0.000 0.447 24 K N 0.025 120.335 120.400 -0.150 0.000 2.032 24 K HA -0.261 4.055 4.320 -0.008 0.000 0.209 24 K C 1.849 178.369 176.600 -0.133 0.000 1.048 24 K CA 2.169 58.372 56.287 -0.139 0.000 0.927 24 K CB -0.308 32.081 32.500 -0.186 0.000 0.712 24 K HN 0.431 nan 8.250 nan 0.000 0.441 25 D N 0.717 121.024 120.400 -0.155 0.000 2.123 25 D HA -0.152 4.483 4.640 -0.008 0.000 0.196 25 D C 1.888 178.090 176.300 -0.164 0.000 0.992 25 D CA 1.050 54.964 54.000 -0.143 0.000 0.833 25 D CB -0.009 40.706 40.800 -0.141 0.000 0.954 25 D HN 0.155 nan 8.370 nan 0.000 0.455 26 K N 0.436 120.690 120.400 -0.242 0.000 2.057 26 K HA -0.012 4.304 4.320 -0.008 0.000 0.206 26 K C 2.414 178.935 176.600 -0.132 0.000 1.050 26 K CA 0.297 56.450 56.287 -0.223 0.000 0.935 26 K CB -0.706 31.595 32.500 -0.332 0.000 0.715 26 K HN 0.259 nan 8.250 nan 0.000 0.439 27 L N 0.547 121.720 121.223 -0.083 0.000 2.083 27 L HA -0.125 4.210 4.340 -0.008 0.000 0.209 27 L C 2.535 179.421 176.870 0.027 0.000 1.083 27 L CA 0.997 55.852 54.840 0.024 0.000 0.752 27 L CB -0.336 41.737 42.059 0.024 0.000 0.899 27 L HN 0.167 nan 8.230 nan 0.000 0.433 28 M N -1.019 118.565 119.600 -0.027 0.000 2.200 28 M HA -0.093 4.383 4.480 -0.008 0.000 0.265 28 M C 2.535 178.808 176.300 -0.046 0.000 1.066 28 M CA 1.508 56.796 55.300 -0.020 0.000 1.127 28 M CB -0.806 31.774 32.600 -0.033 0.000 1.379 28 M HN 0.273 nan 8.290 nan 0.000 0.420 29 A N 0.169 122.943 122.820 -0.076 0.000 1.933 29 A HA -0.095 4.221 4.320 -0.008 0.000 0.218 29 A C 2.408 179.914 177.584 -0.129 0.000 1.175 29 A CA 1.988 53.972 52.037 -0.088 0.000 0.628 29 A CB -0.625 18.321 19.000 -0.090 0.000 0.814 29 A HN 0.455 nan 8.150 nan 0.000 0.444 30 S N -0.899 114.675 115.700 -0.211 0.000 2.436 30 S HA 0.014 4.480 4.470 -0.008 0.000 0.228 30 S C 0.361 174.636 174.600 -0.542 0.000 1.014 30 S CA 0.374 58.326 58.200 -0.414 0.000 0.950 30 S CB -0.111 62.734 63.200 -0.592 0.000 0.784 30 S HN 0.710 nan 8.310 nan 0.000 0.504 31 H N 0.447 119.498 119.070 -0.033 0.000 2.488 31 H HA 0.231 4.783 4.556 -0.008 0.000 0.237 31 H C -2.291 173.020 175.328 -0.029 0.000 1.395 31 H CA -1.647 54.384 56.048 -0.029 0.000 1.491 31 H CB 0.676 30.420 29.762 -0.030 0.000 1.567 31 H HN 0.207 nan 8.280 nan 0.000 0.508 32 P HA -0.066 nan 4.420 nan 0.000 0.228 32 P C 1.341 178.656 177.300 0.026 0.000 1.151 32 P CA 0.809 63.922 63.100 0.021 0.000 0.770 32 P CB 0.149 31.849 31.700 0.000 0.000 0.786 33 G N -0.535 108.288 108.800 0.039 0.000 3.189 33 G HA2 0.188 4.143 3.960 -0.008 0.000 0.225 33 G HA3 0.188 4.143 3.960 -0.008 0.000 0.225 33 G C 0.217 175.123 174.900 0.010 0.000 1.159 33 G CA -0.110 45.001 45.100 0.018 0.000 0.763 33 G HN 0.202 nan 8.290 nan 0.000 0.549 34 L N 1.235 122.470 121.223 0.020 0.000 2.395 34 L HA 0.548 4.883 4.340 -0.008 0.000 0.269 34 L C -0.259 176.604 176.870 -0.012 0.000 1.133 34 L CA -0.414 54.423 54.840 -0.005 0.000 0.812 34 L CB 1.813 43.874 42.059 0.003 0.000 1.125 34 L HN -0.131 nan 8.230 nan 0.000 0.452 35 V N 5.548 125.449 119.914 -0.023 0.000 2.347 35 V HA 0.369 4.485 4.120 -0.008 0.000 0.280 35 V C -0.294 175.780 176.094 -0.035 0.000 1.021 35 V CA -0.698 61.587 62.300 -0.025 0.000 0.847 35 V CB 1.370 33.179 31.823 -0.023 0.000 0.990 35 V HN 0.512 nan 8.190 nan 0.000 0.444 36 V N 5.260 125.149 119.914 -0.041 0.000 2.394 36 V HA 0.427 4.542 4.120 -0.008 0.000 0.282 36 V C 0.115 176.172 176.094 -0.061 0.000 1.031 36 V CA -0.518 61.749 62.300 -0.055 0.000 0.881 36 V CB 1.449 33.232 31.823 -0.066 0.000 0.982 36 V HN 0.908 nan 8.190 nan 0.000 0.451 37 E N 4.482 124.647 120.200 -0.058 0.000 2.207 37 E HA 0.633 4.978 4.350 -0.008 0.000 0.270 37 E C -1.244 175.316 176.600 -0.067 0.000 0.927 37 E CA -0.790 55.577 56.400 -0.056 0.000 0.799 37 E CB 2.463 32.140 29.700 -0.038 0.000 1.172 37 E HN 0.502 nan 8.360 nan 0.000 0.404 38 L N 1.891 123.071 121.223 -0.071 0.000 2.295 38 L HA 0.450 4.786 4.340 -0.008 0.000 0.285 38 L C -0.582 176.265 176.870 -0.038 0.000 1.035 38 L CA -1.008 53.790 54.840 -0.071 0.000 0.806 38 L CB 1.342 43.341 42.059 -0.101 0.000 1.214 38 L HN 0.292 nan 8.230 nan 0.000 0.426 39 V N 3.144 123.040 119.914 -0.029 0.000 2.266 39 V HA 0.256 4.372 4.120 -0.008 0.000 0.266 39 V C -2.287 173.806 176.094 -0.001 0.000 1.036 39 V CA -1.542 60.751 62.300 -0.012 0.000 0.828 39 V CB 0.699 32.515 31.823 -0.011 0.000 1.081 39 V HN 0.593 nan 8.190 nan 0.000 0.449 40 P HA 0.476 nan 4.420 nan 0.000 0.275 40 P C -0.537 176.779 177.300 0.027 0.000 1.227 40 P CA -0.165 62.948 63.100 0.022 0.000 0.781 40 P CB 0.840 32.557 31.700 0.029 0.000 0.906 41 M N 1.165 120.788 119.600 0.038 0.000 2.520 41 M HA 0.559 5.035 4.480 -0.008 0.000 0.280 41 M C -0.724 175.609 176.300 0.055 0.000 1.232 41 M CA -1.412 53.913 55.300 0.041 0.000 0.892 41 M CB 1.952 34.574 32.600 0.037 0.000 1.728 41 M HN 0.063 nan 8.290 nan 0.000 0.475 42 V N -0.201 119.743 119.914 0.050 0.000 2.953 42 V HA 0.889 5.004 4.120 -0.008 0.000 0.304 42 V C 0.048 176.179 176.094 0.062 0.000 1.073 42 V CA 0.278 62.614 62.300 0.059 0.000 1.064 42 V CB 1.170 33.021 31.823 0.046 0.000 1.047 42 V HN 1.090 nan 8.190 nan 0.000 0.478 43 T N 0.141 114.740 114.554 0.075 0.000 2.924 43 T HA 0.699 5.044 4.350 -0.008 0.000 0.291 43 T C 1.091 175.796 174.700 0.008 0.000 1.045 43 T CA -0.061 62.072 62.100 0.055 0.000 1.015 43 T CB 1.769 70.697 68.868 0.099 0.000 1.103 43 T HN 1.320 nan 8.240 nan 0.000 0.496 44 R N 0.898 121.373 120.500 -0.041 0.000 2.133 44 R HA 0.002 4.337 4.340 -0.008 0.000 0.247 44 R C 2.640 178.871 176.300 -0.115 0.000 1.151 44 R CA 2.711 58.766 56.100 -0.075 0.000 0.971 44 R CB -2.120 28.122 30.300 -0.097 0.000 0.866 44 R HN 1.075 nan 8.270 nan 0.000 0.447 45 G N 0.822 109.488 108.800 -0.223 0.000 2.450 45 G HA2 -0.278 3.677 3.960 -0.008 0.000 0.220 45 G HA3 -0.278 3.677 3.960 -0.008 0.000 0.220 45 G C 1.249 176.156 174.900 0.011 0.000 1.130 45 G CA 0.915 45.809 45.100 -0.343 0.000 0.760 45 G HN 0.610 nan 8.290 nan 0.000 0.557 46 D N -0.055 120.390 120.400 0.075 0.000 2.234 46 D HA -0.061 4.575 4.640 -0.008 0.000 0.205 46 D C 2.840 179.175 176.300 0.059 0.000 0.962 46 D CA 1.228 55.293 54.000 0.108 0.000 0.855 46 D CB 0.084 40.950 40.800 0.109 0.000 0.951 46 D HN 0.372 nan 8.370 nan 0.000 0.500 47 V N 0.067 119.997 119.914 0.027 0.000 2.273 47 V HA 0.028 4.143 4.120 -0.008 0.000 0.242 47 V C 1.358 177.459 176.094 0.011 0.000 1.035 47 V CA 0.408 62.718 62.300 0.015 0.000 1.013 47 V CB -0.237 31.589 31.823 0.005 0.000 0.652 47 V HN 0.031 nan 8.190 nan 0.000 0.452 59 K N -1.552 118.803 120.400 -0.074 0.000 2.642 59 K HA 0.906 5.221 4.320 -0.008 0.000 0.273 59 K C 1.253 177.794 176.600 -0.099 0.000 1.029 59 K CA 0.250 56.485 56.287 -0.086 0.000 1.071 59 K CB -0.035 32.422 32.500 -0.072 0.000 1.451 59 K HN 2.707 nan 8.250 nan 0.000 0.559 60 G N -2.383 106.353 108.800 -0.106 0.000 2.291 60 G HA2 0.138 4.094 3.960 -0.008 0.000 0.271 60 G HA3 0.138 4.094 3.960 -0.008 0.000 0.271 60 G C 1.105 175.929 174.900 -0.126 0.000 1.099 60 G CA 0.871 45.910 45.100 -0.103 0.000 0.919 60 G HN 1.963 nan 8.290 nan 0.000 0.496 61 L N -1.979 119.107 121.223 -0.228 0.000 2.127 61 L HA 0.371 4.707 4.340 -0.008 0.000 0.211 61 L C 2.414 178.997 176.870 -0.478 0.000 1.089 61 L CA 2.905 57.507 54.840 -0.398 0.000 0.757 61 L CB -1.126 40.573 42.059 -0.599 0.000 0.899 61 L HN 0.505 nan 8.230 nan 0.000 0.434 62 F N -1.168 118.781 119.950 -0.001 0.000 2.727 62 F HA 0.302 4.824 4.527 -0.009 0.000 0.302 62 F C 1.815 177.650 175.800 0.059 0.000 1.097 62 F CA 0.915 58.932 58.000 0.028 0.000 1.330 62 F CB 0.265 39.283 39.000 0.030 0.000 1.084 62 F HN 0.165 nan 8.300 nan 0.000 0.578 63 V N -3.916 116.074 119.914 0.127 0.000 3.408 63 V HA 0.245 4.361 4.120 -0.008 0.000 0.263 63 V C 2.050 178.215 176.094 0.117 0.000 1.503 63 V CA 0.104 62.496 62.300 0.154 0.000 1.046 63 V CB 0.129 31.944 31.823 -0.014 0.000 0.851 63 V HN -0.086 nan 8.190 nan 0.000 0.435 64 K N 1.787 122.213 120.400 0.043 0.000 2.044 64 K HA -0.168 4.147 4.320 -0.008 0.000 0.210 64 K C 1.910 178.542 176.600 0.052 0.000 1.049 64 K CA 2.565 58.871 56.287 0.032 0.000 0.927 64 K CB -0.548 31.948 32.500 -0.008 0.000 0.713 64 K HN 0.663 nan 8.250 nan 0.000 0.443 65 E N -0.066 120.165 120.200 0.052 0.000 2.204 65 E HA -0.094 4.251 4.350 -0.008 0.000 0.195 65 E C 1.877 178.518 176.600 0.068 0.000 0.990 65 E CA 0.959 57.389 56.400 0.052 0.000 0.821 65 E CB -0.094 29.634 29.700 0.046 0.000 0.750 65 E HN 0.246 nan 8.360 nan 0.000 0.477 66 L N 0.491 121.775 121.223 0.103 0.000 2.056 66 L HA -0.168 4.167 4.340 -0.008 0.000 0.207 66 L C 2.187 179.121 176.870 0.107 0.000 1.078 66 L CA 1.320 56.225 54.840 0.109 0.000 0.749 66 L CB -0.435 41.716 42.059 0.153 0.000 0.901 66 L HN 0.156 nan 8.230 nan 0.000 0.433 67 E N -0.142 120.137 120.200 0.133 0.000 2.106 67 E HA -0.157 4.189 4.350 -0.008 0.000 0.192 67 E C 2.312 178.959 176.600 0.078 0.000 0.984 67 E CA 0.958 57.430 56.400 0.121 0.000 0.806 67 E CB -0.003 29.773 29.700 0.128 0.000 0.750 67 E HN 0.252 nan 8.360 nan 0.000 0.458 68 V N 1.487 121.437 119.914 0.061 0.000 2.392 68 V HA -0.302 3.814 4.120 -0.008 0.000 0.249 68 V C 2.354 178.470 176.094 0.036 0.000 1.059 68 V CA 1.837 64.162 62.300 0.042 0.000 1.051 68 V CB -0.724 31.119 31.823 0.033 0.000 0.658 68 V HN 0.318 nan 8.190 nan 0.000 0.455 69 A N -0.103 122.740 122.820 0.039 0.000 1.883 69 A HA -0.195 4.121 4.320 -0.008 0.000 0.217 69 A C 2.208 179.807 177.584 0.026 0.000 1.186 69 A CA 2.003 54.057 52.037 0.029 0.000 0.624 69 A CB -0.551 18.465 19.000 0.027 0.000 0.822 69 A HN 0.518 nan 8.150 nan 0.000 0.444 70 L N -0.890 120.355 121.223 0.035 0.000 2.056 70 L HA -0.141 4.195 4.340 -0.008 0.000 0.207 70 L C 2.542 179.428 176.870 0.026 0.000 1.078 70 L CA 0.911 55.769 54.840 0.030 0.000 0.749 70 L CB -0.535 41.551 42.059 0.044 0.000 0.901 70 L HN 0.358 nan 8.230 nan 0.000 0.433 71 L N 0.096 121.338 121.223 0.032 0.000 2.141 71 L HA -0.172 4.163 4.340 -0.008 0.000 0.209 71 L C 2.097 178.978 176.870 0.018 0.000 1.094 71 L CA 1.176 56.032 54.840 0.027 0.000 0.763 71 L CB -0.311 41.767 42.059 0.032 0.000 0.908 71 L HN 0.442 nan 8.230 nan 0.000 0.437 72 E N -1.268 118.942 120.200 0.018 0.000 2.437 72 E HA -0.029 4.317 4.350 -0.008 0.000 0.195 72 E C -0.034 176.571 176.600 0.008 0.000 1.029 72 E CA -0.198 56.209 56.400 0.012 0.000 0.948 72 E CB -0.138 29.570 29.700 0.012 0.000 1.082 72 E HN 0.272 nan 8.360 nan 0.000 0.456 73 N N 1.301 120.005 118.700 0.008 0.000 2.721 73 N HA -0.199 4.537 4.740 -0.008 0.000 0.249 73 N C 0.191 175.702 175.510 0.001 0.000 1.072 73 N CA 0.583 53.635 53.050 0.003 0.000 0.710 73 N CB -0.557 37.930 38.487 0.000 0.000 0.993 73 N HN 0.449 nan 8.380 nan 0.000 0.547 74 R N -0.540 119.962 120.500 0.004 0.000 2.280 74 R HA 0.301 4.636 4.340 -0.008 0.000 0.195 74 R C 0.709 177.008 176.300 -0.001 0.000 0.935 74 R CA 1.095 57.196 56.100 0.002 0.000 1.033 74 R CB 0.532 30.836 30.300 0.006 0.000 0.964 74 R HN 0.292 nan 8.270 nan 0.000 0.489 75 A N -0.450 122.369 122.820 -0.002 0.000 2.610 75 A HA 0.334 4.650 4.320 -0.008 0.000 0.291 75 A C -1.019 176.559 177.584 -0.009 0.000 1.086 75 A CA -0.848 51.184 52.037 -0.008 0.000 0.677 75 A CB 1.377 20.373 19.000 -0.007 0.000 1.278 75 A HN -0.045 nan 8.150 nan 0.000 0.414 76 D N -0.358 120.032 120.400 -0.017 0.000 2.431 76 D HA 0.196 4.831 4.640 -0.008 0.000 0.227 76 D C 0.597 176.887 176.300 -0.017 0.000 1.030 76 D CA 1.521 55.510 54.000 -0.018 0.000 0.897 76 D CB 0.560 41.344 40.800 -0.027 0.000 1.058 76 D HN 0.672 nan 8.370 nan 0.000 0.500 77 I N -2.305 118.251 120.570 -0.023 0.000 2.969 77 I HA 0.745 4.910 4.170 -0.008 0.000 0.307 77 I C -1.570 174.520 176.117 -0.045 0.000 1.149 77 I CA -1.352 59.932 61.300 -0.025 0.000 1.008 77 I CB 2.694 40.678 38.000 -0.027 0.000 1.232 77 I HN -0.241 nan 8.210 nan 0.000 0.435 78 A N 4.050 126.827 122.820 -0.072 0.000 2.343 78 A HA 0.787 5.103 4.320 -0.008 0.000 0.316 78 A C -1.020 176.359 177.584 -0.342 0.000 1.104 78 A CA -0.646 51.275 52.037 -0.193 0.000 0.768 78 A CB 1.691 20.591 19.000 -0.167 0.000 1.213 78 A HN 0.555 nan 8.150 nan 0.000 0.456 79 V N 4.727 124.444 119.914 -0.328 0.000 2.398 79 V HA 0.479 4.594 4.120 -0.008 0.000 0.286 79 V C -0.410 175.526 176.094 -0.264 0.000 1.026 79 V CA -0.375 61.797 62.300 -0.212 0.000 0.868 79 V CB 1.092 32.884 31.823 -0.051 0.000 0.982 79 V HN 0.949 nan 8.190 nan 0.000 0.443 80 H N 1.503 120.630 119.070 0.095 0.000 2.865 80 H HA 0.462 5.012 4.556 -0.010 0.000 0.372 80 H C -0.503 174.867 175.328 0.069 0.000 1.173 80 H CA -0.800 55.299 56.048 0.085 0.000 1.147 80 H CB 2.140 31.963 29.762 0.102 0.000 1.805 80 H HN 0.488 nan 8.280 nan 0.000 0.553 81 S N 2.095 117.901 115.700 0.177 0.000 2.505 81 S HA 0.023 4.488 4.470 -0.008 0.000 0.276 81 S C 1.737 176.394 174.600 0.095 0.000 1.274 81 S CA -0.605 57.644 58.200 0.083 0.000 1.053 81 S CB 0.483 63.682 63.200 -0.003 0.000 0.919 81 S HN 0.438 nan 8.310 nan 0.000 0.490 82 M N 3.336 122.988 119.600 0.086 0.000 2.195 82 M HA -0.160 4.315 4.480 -0.008 0.000 0.260 82 M C 2.087 178.415 176.300 0.048 0.000 1.066 82 M CA 1.611 56.961 55.300 0.083 0.000 1.089 82 M CB -1.165 31.485 32.600 0.083 0.000 1.377 82 M HN 0.750 nan 8.290 nan 0.000 0.411 83 K N -0.883 119.530 120.400 0.022 0.000 2.283 83 K HA -0.125 4.191 4.320 -0.008 0.000 0.202 83 K C 0.793 177.400 176.600 0.012 0.000 1.048 83 K CA 1.310 57.602 56.287 0.009 0.000 0.948 83 K CB -0.218 32.275 32.500 -0.011 0.000 0.742 83 K HN 0.254 nan 8.250 nan 0.000 0.458 84 D N 1.316 121.721 120.400 0.009 0.000 2.349 84 D HA 0.021 4.657 4.640 -0.008 0.000 0.215 84 D C 0.047 176.345 176.300 -0.003 0.000 1.016 84 D CA 0.241 54.270 54.000 0.048 0.000 0.870 84 D CB 0.375 41.199 40.800 0.040 0.000 0.917 84 D HN -0.002 nan 8.370 nan 0.000 0.524 85 V N 3.989 123.868 119.914 -0.058 0.000 2.555 85 V HA 0.125 4.240 4.120 -0.008 0.000 0.286 85 V C -1.722 174.289 176.094 -0.138 0.000 1.044 85 V CA -1.151 61.064 62.300 -0.141 0.000 1.026 85 V CB 0.956 32.757 31.823 -0.037 0.000 0.981 85 V HN 0.007 nan 8.190 nan 0.000 0.480 86 P HA 0.169 nan 4.420 nan 0.000 0.274 86 P C 0.741 177.815 177.300 -0.377 0.000 1.256 86 P CA -0.257 62.680 63.100 -0.272 0.000 0.795 86 P CB 0.864 32.392 31.700 -0.287 0.000 1.038 87 V N -3.227 116.543 119.914 -0.240 0.000 3.541 87 V HA 0.170 4.286 4.120 -0.008 0.000 0.267 87 V C 0.556 176.501 176.094 -0.249 0.000 1.213 87 V CA 0.845 63.044 62.300 -0.170 0.000 1.149 87 V CB -1.135 30.657 31.823 -0.051 0.000 0.822 87 V HN 0.397 nan 8.190 nan 0.000 0.462 88 E N -0.388 119.577 120.200 -0.392 0.000 2.277 88 E HA 0.719 5.065 4.350 -0.008 0.000 0.266 88 E C -1.703 174.571 176.600 -0.543 0.000 0.901 88 E CA -0.714 55.514 56.400 -0.288 0.000 0.782 88 E CB 2.427 32.047 29.700 -0.134 0.000 1.228 88 E HN 0.310 nan 8.360 nan 0.000 0.424 89 F N 0.961 120.911 119.950 0.000 0.000 2.588 89 F HA 0.386 4.917 4.527 0.006 0.000 0.314 89 F C -1.974 173.830 175.800 0.006 0.000 1.069 89 F CA -2.005 55.998 58.000 0.006 0.000 0.931 89 F CB 1.162 40.171 39.000 0.015 0.000 1.260 89 F HN 0.261 nan 8.300 nan 0.000 0.465 90 P HA 0.019 nan 4.420 nan 0.000 0.269 90 P C -1.028 176.343 177.300 0.118 0.000 1.215 90 P CA -0.472 62.697 63.100 0.114 0.000 0.780 90 P CB 0.673 32.428 31.700 0.092 0.000 0.898 91 Q N 0.597 120.442 119.800 0.075 0.000 2.315 91 Q HA 0.258 4.593 4.340 -0.008 0.000 0.289 91 Q C 0.949 176.975 176.000 0.043 0.000 1.044 91 Q CA 0.948 56.785 55.803 0.056 0.000 0.920 91 Q CB -0.326 28.434 28.738 0.037 0.000 1.214 91 Q HN 0.848 nan 8.270 nan 0.000 0.392 92 G N 2.889 111.705 108.800 0.026 0.000 2.194 92 G HA2 -0.215 3.741 3.960 -0.008 0.000 0.236 92 G HA3 -0.215 3.741 3.960 -0.008 0.000 0.236 92 G C -0.209 174.690 174.900 -0.000 0.000 0.987 92 G CA 0.125 45.231 45.100 0.010 0.000 0.635 92 G HN 0.517 nan 8.290 nan 0.000 0.520 93 L N 0.113 121.341 121.223 0.008 0.000 2.330 93 L HA 0.843 5.178 4.340 -0.008 0.000 0.271 93 L C 0.647 177.392 176.870 -0.208 0.000 1.013 93 L CA -0.446 54.379 54.840 -0.024 0.000 0.816 93 L CB 2.049 44.160 42.059 0.087 0.000 1.287 93 L HN 0.403 nan 8.230 nan 0.000 0.435 94 G N 1.132 109.732 108.800 -0.333 0.000 2.576 94 G HA2 0.465 4.420 3.960 -0.008 0.000 0.290 94 G HA3 0.465 4.420 3.960 -0.008 0.000 0.290 94 G C -2.280 172.329 174.900 -0.484 0.000 1.442 94 G CA -0.710 43.969 45.100 -0.702 0.000 0.792 94 G HN 0.376 nan 8.290 nan 0.000 0.491 95 L N 1.621 122.520 121.223 -0.540 0.000 2.261 95 L HA 0.531 4.866 4.340 -0.008 0.000 0.289 95 L C 1.154 177.972 176.870 -0.087 0.000 1.059 95 L CA -0.218 54.529 54.840 -0.155 0.000 0.816 95 L CB 1.316 43.370 42.059 -0.007 0.000 1.191 95 L HN 0.689 nan 8.230 nan 0.000 0.431 96 V N 0.273 120.168 119.914 -0.032 0.000 3.645 96 V HA 0.425 4.541 4.120 -0.008 0.000 0.275 96 V C 0.459 176.568 176.094 0.025 0.000 1.356 96 V CA 0.443 62.735 62.300 -0.013 0.000 1.051 96 V CB 0.230 32.039 31.823 -0.023 0.000 0.828 96 V HN 0.735 nan 8.190 nan 0.000 0.441 97 T N 1.861 116.444 114.554 0.049 0.000 2.952 97 T HA 0.711 5.056 4.350 -0.008 0.000 0.305 97 T C -0.872 173.886 174.700 0.098 0.000 1.064 97 T CA -0.087 62.056 62.100 0.073 0.000 1.008 97 T CB 2.365 71.275 68.868 0.070 0.000 1.078 97 T HN 0.193 nan 8.240 nan 0.000 0.459 98 I N 2.015 122.653 120.570 0.113 0.000 2.410 98 I HA 0.379 4.544 4.170 -0.008 0.000 0.286 98 I C 0.063 176.277 176.117 0.161 0.000 1.009 98 I CA -0.725 60.653 61.300 0.130 0.000 1.111 98 I CB 1.263 39.331 38.000 0.114 0.000 1.262 98 I HN 0.585 nan 8.210 nan 0.000 0.443 99 C N 3.806 123.211 119.300 0.175 0.000 2.580 99 C HA 0.118 4.574 4.460 -0.008 0.000 0.371 99 C C 0.994 176.075 174.990 0.151 0.000 1.308 99 C CA -0.458 58.684 59.018 0.207 0.000 2.428 99 C CB 0.392 28.325 27.740 0.321 0.000 2.529 99 C HN 0.711 nan 8.230 nan 0.000 0.657 100 E N 1.439 121.686 120.200 0.077 0.000 2.585 100 E HA -0.044 4.302 4.350 -0.008 0.000 0.252 100 E C 0.319 176.865 176.600 -0.092 0.000 0.981 100 E CA 0.153 56.418 56.400 -0.226 0.000 0.943 100 E CB 0.396 29.863 29.700 -0.388 0.000 0.923 100 E HN 0.454 nan 8.360 nan 0.000 0.486 101 R N 3.117 123.576 120.500 -0.069 0.000 2.489 101 R HA -0.039 4.297 4.340 -0.008 0.000 0.287 101 R C 0.114 176.397 176.300 -0.027 0.000 1.053 101 R CA -0.116 55.979 56.100 -0.008 0.000 1.036 101 R CB 0.594 30.922 30.300 0.047 0.000 0.966 101 R HN 0.543 nan 8.270 nan 0.000 0.432 102 E N 2.290 122.471 120.200 -0.032 0.000 2.561 102 E HA 0.013 4.358 4.350 -0.008 0.000 0.254 102 E C -0.904 175.679 176.600 -0.028 0.000 1.213 102 E CA -0.497 55.876 56.400 -0.045 0.000 0.995 102 E CB 0.510 30.155 29.700 -0.090 0.000 1.233 102 E HN 0.451 nan 8.360 nan 0.000 0.556 103 D N 0.699 121.077 120.400 -0.038 0.000 2.520 103 D HA -0.034 4.601 4.640 -0.008 0.000 0.243 103 D C -1.631 174.642 176.300 -0.044 0.000 1.160 103 D CA -0.876 53.105 54.000 -0.031 0.000 0.877 103 D CB 0.908 41.678 40.800 -0.049 0.000 1.150 103 D HN 0.244 nan 8.370 nan 0.000 0.494 104 P HA 0.069 nan 4.420 nan 0.000 0.255 104 P C 0.143 177.346 177.300 -0.161 0.000 1.248 104 P CA 0.009 63.066 63.100 -0.071 0.000 0.807 104 P CB 0.516 32.216 31.700 -0.000 0.000 1.150 105 R N 0.645 121.055 120.500 -0.150 0.000 2.582 105 R HA 0.222 4.557 4.340 -0.008 0.000 0.271 105 R C 0.223 176.451 176.300 -0.120 0.000 1.078 105 R CA -0.486 55.517 56.100 -0.162 0.000 1.127 105 R CB 0.258 30.485 30.300 -0.121 0.000 1.038 105 R HN 0.043 nan 8.270 nan 0.000 0.500 106 D N 0.232 120.564 120.400 -0.114 0.000 2.344 106 D HA 0.296 4.931 4.640 -0.008 0.000 0.244 106 D C -0.520 175.754 176.300 -0.045 0.000 1.134 106 D CA 0.263 54.217 54.000 -0.077 0.000 0.930 106 D CB 1.328 42.089 40.800 -0.065 0.000 1.175 106 D HN 0.528 nan 8.370 nan 0.000 0.437 107 A N 1.229 124.032 122.820 -0.029 0.000 2.365 107 A HA 0.511 4.827 4.320 -0.008 0.000 0.318 107 A C -1.213 176.399 177.584 0.048 0.000 1.091 107 A CA -0.700 51.340 52.037 0.005 0.000 0.763 107 A CB 0.915 19.894 19.000 -0.035 0.000 1.248 107 A HN 0.408 nan 8.150 nan 0.000 0.442 108 F N 3.020 122.942 119.950 -0.047 0.000 2.405 108 F HA 0.592 5.114 4.527 -0.008 0.000 0.355 108 F C -0.693 175.093 175.800 -0.024 0.000 1.121 108 F CA -0.494 57.486 58.000 -0.033 0.000 1.112 108 F CB 1.233 40.220 39.000 -0.022 0.000 1.126 108 F HN 0.274 nan 8.300 nan 0.000 0.481 109 V N 5.561 125.103 119.914 -0.619 0.000 2.444 109 V HA 0.611 4.727 4.120 -0.008 0.000 0.294 109 V C -0.608 175.123 176.094 -0.606 0.000 1.022 109 V CA -0.476 61.554 62.300 -0.450 0.000 0.850 109 V CB 1.354 33.021 31.823 -0.260 0.000 0.992 109 V HN 0.830 nan 8.190 nan 0.000 0.426 110 S N 3.238 118.693 115.700 -0.408 0.000 2.537 110 S HA 0.460 4.925 4.470 -0.008 0.000 0.270 110 S C 0.185 174.740 174.600 -0.076 0.000 1.142 110 S CA -0.653 57.401 58.200 -0.243 0.000 0.870 110 S CB 1.874 64.955 63.200 -0.199 0.000 1.112 110 S HN 0.676 nan 8.310 nan 0.000 0.466 111 N N 2.712 121.389 118.700 -0.038 0.000 2.305 111 N HA 0.060 4.796 4.740 -0.008 0.000 0.179 111 N C 0.902 176.369 175.510 -0.073 0.000 1.019 111 N CA 0.942 53.965 53.050 -0.044 0.000 0.869 111 N CB -0.313 38.151 38.487 -0.040 0.000 1.000 111 N HN 0.674 nan 8.380 nan 0.000 0.431 112 N N -1.033 117.592 118.700 -0.124 0.000 2.405 112 N HA 0.027 4.763 4.740 -0.008 0.000 0.175 112 N C -0.427 174.748 175.510 -0.558 0.000 1.051 112 N CA 0.335 53.160 53.050 -0.375 0.000 0.899 112 N CB 0.267 38.410 38.487 -0.573 0.000 1.000 112 N HN 0.156 nan 8.380 nan 0.000 0.451 113 Y N -0.074 120.285 120.300 0.099 0.000 2.509 113 Y HA 0.275 4.821 4.550 -0.008 0.000 0.341 113 Y C 0.172 176.211 175.900 0.232 0.000 1.038 113 Y CA -1.069 57.129 58.100 0.163 0.000 1.089 113 Y CB 1.463 40.062 38.460 0.231 0.000 1.241 113 Y HN -0.132 nan 8.280 nan 0.000 0.468 114 D N -0.030 120.562 120.400 0.321 0.000 2.346 114 D HA 0.074 4.710 4.640 -0.008 0.000 0.206 114 D C -0.111 176.301 176.300 0.186 0.000 1.001 114 D CA 0.681 54.815 54.000 0.224 0.000 0.871 114 D CB 0.431 41.298 40.800 0.112 0.000 0.943 114 D HN 0.426 nan 8.370 nan 0.000 0.518 115 S N -1.339 114.392 115.700 0.052 0.000 2.636 115 S HA 0.200 4.666 4.470 -0.008 0.000 0.268 115 S C 0.208 174.291 174.600 -0.862 0.000 1.159 115 S CA -0.823 57.096 58.200 -0.468 0.000 0.815 115 S CB 1.027 64.074 63.200 -0.254 0.000 1.130 115 S HN -0.102 nan 8.310 nan 0.000 0.471 116 L N 1.440 121.953 121.223 -1.183 0.000 2.083 116 L HA 0.028 4.364 4.340 -0.008 0.000 0.209 116 L C 1.732 178.393 176.870 -0.348 0.000 1.083 116 L CA 2.124 56.503 54.840 -0.769 0.000 0.752 116 L CB -1.156 40.556 42.059 -0.578 0.000 0.899 116 L HN 0.808 nan 8.230 nan 0.000 0.433 117 D N -0.518 119.722 120.400 -0.267 0.000 2.178 117 D HA -0.116 4.520 4.640 -0.008 0.000 0.202 117 D C 2.118 178.351 176.300 -0.110 0.000 0.974 117 D CA 1.311 55.221 54.000 -0.150 0.000 0.841 117 D CB -0.084 40.650 40.800 -0.111 0.000 0.953 117 D HN 0.438 nan 8.370 nan 0.000 0.478 118 A N 0.629 123.393 122.820 -0.093 0.000 2.119 118 A HA -0.001 4.315 4.320 -0.008 0.000 0.217 118 A C 1.289 178.816 177.584 -0.096 0.000 1.153 118 A CA 0.140 52.176 52.037 -0.002 0.000 0.692 118 A CB -0.445 18.629 19.000 0.123 0.000 0.799 118 A HN 0.171 nan 8.150 nan 0.000 0.458 119 L N 1.882 122.951 121.223 -0.255 0.000 2.455 119 L HA 0.177 4.513 4.340 -0.008 0.000 0.272 119 L C -1.885 174.828 176.870 -0.262 0.000 1.174 119 L CA -1.604 52.948 54.840 -0.480 0.000 0.869 119 L CB 0.370 42.230 42.059 -0.331 0.000 1.130 119 L HN 0.184 nan 8.230 nan 0.000 0.474 120 P HA 0.153 nan 4.420 nan 0.000 0.274 120 P C -0.641 176.608 177.300 -0.085 0.000 1.237 120 P CA -0.587 62.456 63.100 -0.096 0.000 0.793 120 P CB 0.772 32.454 31.700 -0.029 0.000 0.977 121 A N 0.816 123.607 122.820 -0.048 0.000 2.520 121 A HA 0.382 4.698 4.320 -0.008 0.000 0.235 121 A C 1.524 179.091 177.584 -0.029 0.000 1.065 121 A CA 0.883 52.898 52.037 -0.036 0.000 0.764 121 A CB -1.506 17.480 19.000 -0.023 0.000 1.002 121 A HN 0.923 nan 8.150 nan 0.000 0.502 122 G N 0.985 109.771 108.800 -0.024 0.000 2.205 122 G HA2 -0.244 3.712 3.960 -0.008 0.000 0.261 122 G HA3 -0.244 3.712 3.960 -0.008 0.000 0.261 122 G C 0.652 175.543 174.900 -0.014 0.000 0.980 122 G CA 0.581 45.672 45.100 -0.014 0.000 0.632 122 G HN 1.266 nan 8.290 nan 0.000 0.533 123 S N 0.102 115.782 115.700 -0.032 0.000 2.563 123 S HA 0.461 4.927 4.470 -0.008 0.000 0.284 123 S C 0.596 175.199 174.600 0.004 0.000 1.331 123 S CA 0.274 58.454 58.200 -0.033 0.000 1.047 123 S CB 0.700 63.831 63.200 -0.114 0.000 0.859 123 S HN 0.426 nan 8.310 nan 0.000 0.514 124 I N 2.542 123.135 120.570 0.038 0.000 2.339 124 I HA 0.345 4.510 4.170 -0.008 0.000 0.290 124 I C -0.711 175.493 176.117 0.145 0.000 0.994 124 I CA -0.607 60.739 61.300 0.077 0.000 1.191 124 I CB 1.445 39.474 38.000 0.048 0.000 1.343 124 I HN 0.200 nan 8.210 nan 0.000 0.458 125 V N 5.159 125.156 119.914 0.137 0.000 2.417 125 V HA 0.588 4.704 4.120 -0.008 0.000 0.291 125 V C 0.553 176.710 176.094 0.105 0.000 1.024 125 V CA -0.553 61.814 62.300 0.111 0.000 0.861 125 V CB 1.587 33.455 31.823 0.076 0.000 0.985 125 V HN 0.882 nan 8.190 nan 0.000 0.436 126 G N 1.980 110.745 108.800 -0.057 0.000 2.343 126 G HA2 0.615 4.571 3.960 -0.008 0.000 0.319 126 G HA3 0.615 4.571 3.960 -0.008 0.000 0.319 126 G C -0.467 174.281 174.900 -0.253 0.000 1.126 126 G CA -0.331 44.576 45.100 -0.322 0.000 0.889 126 G HN 0.782 nan 8.290 nan 0.000 0.457 127 T N -0.112 114.354 114.554 -0.147 0.000 3.289 127 T HA 0.326 4.671 4.350 -0.008 0.000 0.370 127 T C 0.245 174.917 174.700 -0.047 0.000 1.546 127 T CA -0.357 61.683 62.100 -0.099 0.000 1.144 127 T CB 1.436 70.263 68.868 -0.069 0.000 1.379 127 T HN 0.292 nan 8.240 nan 0.000 0.478 128 S N 2.102 117.781 115.700 -0.036 0.000 2.557 128 S HA 0.316 4.781 4.470 -0.008 0.000 0.223 128 S C 0.572 175.171 174.600 -0.001 0.000 0.969 128 S CA -0.080 58.117 58.200 -0.005 0.000 0.927 128 S CB 0.004 63.211 63.200 0.011 0.000 0.806 128 S HN 0.696 nan 8.310 nan 0.000 0.489 129 S N 1.336 117.028 115.700 -0.014 0.000 2.452 129 S HA 0.375 4.841 4.470 -0.008 0.000 0.284 129 S C 1.109 175.699 174.600 -0.017 0.000 1.171 129 S CA -0.617 57.575 58.200 -0.013 0.000 1.064 129 S CB 0.294 63.479 63.200 -0.025 0.000 0.967 129 S HN 0.430 nan 8.310 nan 0.000 0.484 130 L N 4.892 126.105 121.223 -0.017 0.000 2.141 130 L HA -0.031 4.304 4.340 -0.008 0.000 0.209 130 L C 2.800 179.653 176.870 -0.030 0.000 1.094 130 L CA 1.018 55.843 54.840 -0.026 0.000 0.763 130 L CB -0.423 41.614 42.059 -0.036 0.000 0.908 130 L HN 0.726 nan 8.230 nan 0.000 0.437 131 R N 0.842 121.325 120.500 -0.029 0.000 2.080 131 R HA -0.201 4.134 4.340 -0.008 0.000 0.236 131 R C 2.412 178.693 176.300 -0.032 0.000 1.137 131 R CA 1.751 57.832 56.100 -0.031 0.000 0.943 131 R CB -0.119 30.163 30.300 -0.030 0.000 0.846 131 R HN 0.279 nan 8.270 nan 0.000 0.431 132 R N 0.001 120.483 120.500 -0.031 0.000 2.073 132 R HA -0.125 4.211 4.340 -0.008 0.000 0.229 132 R C 2.560 178.847 176.300 -0.022 0.000 1.120 132 R CA 1.699 57.781 56.100 -0.029 0.000 0.967 132 R CB -0.320 29.961 30.300 -0.032 0.000 0.862 132 R HN 0.438 nan 8.270 nan 0.000 0.436 133 Q N 0.806 120.595 119.800 -0.019 0.000 2.050 133 Q HA -0.214 4.121 4.340 -0.008 0.000 0.202 133 Q C 2.485 178.476 176.000 -0.016 0.000 0.980 133 Q CA 2.122 57.916 55.803 -0.014 0.000 0.840 133 Q CB -0.175 28.556 28.738 -0.012 0.000 0.898 133 Q HN 0.587 nan 8.270 nan 0.000 0.424 134 C N 0.058 119.345 119.300 -0.022 0.000 2.413 134 C HA -0.134 4.321 4.460 -0.008 0.000 0.276 134 C C 2.446 177.423 174.990 -0.022 0.000 1.248 134 C CA 1.157 60.161 59.018 -0.023 0.000 1.742 134 C CB -1.209 26.514 27.740 -0.028 0.000 2.017 134 C HN 0.548 nan 8.230 nan 0.000 0.481 135 Q N 0.516 120.302 119.800 -0.023 0.000 2.079 135 Q HA 0.003 4.338 4.340 -0.008 0.000 0.200 135 Q C 2.451 178.438 176.000 -0.022 0.000 0.974 135 Q CA 1.463 57.252 55.803 -0.024 0.000 0.840 135 Q CB -0.257 28.463 28.738 -0.030 0.000 0.898 135 Q HN 0.728 nan 8.270 nan 0.000 0.430 136 L N 0.165 121.378 121.223 -0.018 0.000 2.056 136 L HA -0.151 4.185 4.340 -0.008 0.000 0.207 136 L C 2.396 179.257 176.870 -0.015 0.000 1.078 136 L CA 0.950 55.781 54.840 -0.014 0.000 0.749 136 L CB -0.360 41.698 42.059 -0.002 0.000 0.901 136 L HN 0.220 nan 8.230 nan 0.000 0.433 137 A N -0.747 122.065 122.820 -0.013 0.000 1.968 137 A HA -0.228 4.087 4.320 -0.008 0.000 0.217 137 A C 2.213 179.788 177.584 -0.015 0.000 1.169 137 A CA 1.531 53.560 52.037 -0.013 0.000 0.638 137 A CB -0.415 18.578 19.000 -0.011 0.000 0.812 137 A HN 0.494 nan 8.150 nan 0.000 0.446 138 E N -0.022 120.168 120.200 -0.017 0.000 2.031 138 E HA -0.211 4.135 4.350 -0.008 0.000 0.193 138 E C 2.201 178.790 176.600 -0.018 0.000 0.994 138 E CA 1.172 57.562 56.400 -0.017 0.000 0.800 138 E CB -0.133 29.556 29.700 -0.017 0.000 0.752 138 E HN 0.584 nan 8.360 nan 0.000 0.447 139 R N -0.785 119.702 120.500 -0.022 0.000 2.119 139 R HA 0.096 4.432 4.340 -0.008 0.000 0.222 139 R C 0.524 176.807 176.300 -0.028 0.000 1.088 139 R CA 0.481 56.566 56.100 -0.026 0.000 0.984 139 R CB 0.331 30.611 30.300 -0.033 0.000 0.884 139 R HN -0.083 nan 8.270 nan 0.000 0.447 140 R N 0.467 120.951 120.500 -0.027 0.000 2.639 140 R HA 0.192 4.527 4.340 -0.008 0.000 0.273 140 R C -2.290 173.997 176.300 -0.022 0.000 1.732 140 R CA -1.792 54.291 56.100 -0.029 0.000 1.586 140 R CB 1.271 31.549 30.300 -0.036 0.000 1.263 140 R HN 0.050 nan 8.270 nan 0.000 0.615 141 P HA -0.063 nan 4.420 nan 0.000 0.242 141 P C 0.463 177.754 177.300 -0.014 0.000 1.197 141 P CA 0.754 63.846 63.100 -0.014 0.000 0.765 141 P CB 0.342 32.034 31.700 -0.013 0.000 0.936 142 D N -0.978 119.412 120.400 -0.017 0.000 2.348 142 D HA -0.023 4.612 4.640 -0.008 0.000 0.211 142 D C 0.753 177.042 176.300 -0.018 0.000 0.998 142 D CA 0.152 54.142 54.000 -0.018 0.000 0.873 142 D CB -0.353 40.433 40.800 -0.022 0.000 0.925 142 D HN 0.200 nan 8.370 nan 0.000 0.524 143 L N 0.650 121.863 121.223 -0.017 0.000 2.399 143 L HA 0.352 4.688 4.340 -0.008 0.000 0.266 143 L C 0.299 177.169 176.870 0.001 0.000 1.114 143 L CA -0.786 54.047 54.840 -0.011 0.000 0.804 143 L CB 1.512 43.565 42.059 -0.009 0.000 1.146 143 L HN -0.211 nan 8.230 nan 0.000 0.451 144 I N 3.115 123.691 120.570 0.010 0.000 2.321 144 I HA 0.305 4.470 4.170 -0.008 0.000 0.291 144 I C -0.286 175.855 176.117 0.041 0.000 0.998 144 I CA -0.096 61.215 61.300 0.019 0.000 1.227 144 I CB 1.290 39.300 38.000 0.016 0.000 1.368 144 I HN 0.353 nan 8.210 nan 0.000 0.466 145 I N 6.808 127.401 120.570 0.038 0.000 2.312 145 I HA 0.419 4.584 4.170 -0.008 0.000 0.290 145 I C 0.057 176.213 176.117 0.065 0.000 1.008 145 I CA -0.391 60.939 61.300 0.049 0.000 1.226 145 I CB 1.072 39.088 38.000 0.026 0.000 1.371 145 I HN 0.543 nan 8.210 nan 0.000 0.468 146 R N 4.338 124.908 120.500 0.117 0.000 2.599 146 R HA 0.424 4.759 4.340 -0.008 0.000 0.295 146 R C -0.302 176.099 176.300 0.168 0.000 0.963 146 R CA -0.416 55.775 56.100 0.153 0.000 0.883 146 R CB 1.876 32.312 30.300 0.228 0.000 1.171 146 R HN 0.646 nan 8.270 nan 0.000 0.450 147 S N 2.791 118.560 115.700 0.115 0.000 2.563 147 S HA 0.198 4.663 4.470 -0.008 0.000 0.284 147 S C -0.807 173.859 174.600 0.110 0.000 1.331 147 S CA -0.091 58.156 58.200 0.078 0.000 1.047 147 S CB 0.315 63.553 63.200 0.062 0.000 0.859 147 S HN 0.406 nan 8.310 nan 0.000 0.514 148 L N 5.165 126.394 121.223 0.011 0.000 2.505 148 L HA 0.658 4.994 4.340 -0.008 0.000 0.266 148 L C -1.053 175.800 176.870 -0.027 0.000 0.954 148 L CA -0.277 54.533 54.840 -0.050 0.000 0.852 148 L CB 1.771 43.614 42.059 -0.359 0.000 1.282 148 L HN 0.643 nan 8.230 nan 0.000 0.403 149 R N 2.881 123.388 120.500 0.012 0.000 2.854 149 R HA 0.980 5.315 4.340 -0.008 0.000 0.271 149 R C -0.513 175.802 176.300 0.024 0.000 0.994 149 R CA -0.448 55.670 56.100 0.029 0.000 0.945 149 R CB 1.874 32.206 30.300 0.053 0.000 1.194 149 R HN 1.012 nan 8.270 nan 0.000 0.476 150 G N 1.233 110.056 108.800 0.037 0.000 2.362 150 G HA2 -0.137 3.819 3.960 -0.008 0.000 0.656 150 G HA3 -0.137 3.819 3.960 -0.008 0.000 0.656 150 G C -1.147 173.757 174.900 0.007 0.000 1.376 150 G CA -1.041 44.077 45.100 0.030 0.000 0.971 150 G HN 0.420 nan 8.290 nan 0.000 0.636 151 N N -0.782 117.923 118.700 0.008 0.000 2.340 151 N HA 0.207 4.943 4.740 -0.008 0.000 0.236 151 N C 2.055 177.542 175.510 -0.037 0.000 1.296 151 N CA 0.130 53.171 53.050 -0.016 0.000 0.896 151 N CB 0.989 39.476 38.487 -0.000 0.000 1.127 151 N HN 0.487 nan 8.380 nan 0.000 0.442 152 V N 0.868 120.749 119.914 -0.055 0.000 2.282 152 V HA -0.246 3.869 4.120 -0.008 0.000 0.249 152 V C 2.252 178.314 176.094 -0.053 0.000 1.057 152 V CA 2.437 64.696 62.300 -0.068 0.000 1.032 152 V CB -1.202 30.572 31.823 -0.082 0.000 0.645 152 V HN 0.888 nan 8.190 nan 0.000 0.447 153 G N -1.203 107.576 108.800 -0.036 0.000 2.432 153 G HA2 -0.223 3.733 3.960 -0.008 0.000 0.219 153 G HA3 -0.223 3.733 3.960 -0.008 0.000 0.219 153 G C 1.675 176.564 174.900 -0.017 0.000 1.135 153 G CA 1.404 46.488 45.100 -0.026 0.000 0.767 153 G HN 0.470 nan 8.290 nan 0.000 0.550 154 T N 0.385 114.933 114.554 -0.010 0.000 2.746 154 T HA -0.058 4.288 4.350 -0.008 0.000 0.267 154 T C 2.546 177.243 174.700 -0.004 0.000 1.039 154 T CA 1.038 63.139 62.100 0.002 0.000 1.142 154 T CB -0.092 68.783 68.868 0.011 0.000 0.866 154 T HN 0.272 nan 8.240 nan 0.000 0.444 155 R N 0.387 120.869 120.500 -0.031 0.000 2.073 155 R HA 0.111 4.446 4.340 -0.008 0.000 0.229 155 R C 2.486 178.753 176.300 -0.056 0.000 1.120 155 R CA 0.940 57.002 56.100 -0.063 0.000 0.967 155 R CB -0.496 29.742 30.300 -0.104 0.000 0.862 155 R HN 0.340 nan 8.270 nan 0.000 0.436 156 L N 0.341 121.532 121.223 -0.053 0.000 2.079 156 L HA -0.200 4.136 4.340 -0.008 0.000 0.210 156 L C 2.389 179.250 176.870 -0.015 0.000 1.081 156 L CA 1.187 56.000 54.840 -0.045 0.000 0.752 156 L CB -0.415 41.614 42.059 -0.050 0.000 0.896 156 L HN 0.162 nan 8.230 nan 0.000 0.433 157 S N -0.164 115.534 115.700 -0.003 0.000 2.368 157 S HA -0.188 4.278 4.470 -0.008 0.000 0.225 157 S C 1.919 176.542 174.600 0.040 0.000 1.030 157 S CA 1.320 59.528 58.200 0.014 0.000 0.999 157 S CB -0.136 63.073 63.200 0.015 0.000 0.844 157 S HN 0.382 nan 8.310 nan 0.000 0.459 158 K N 0.640 121.082 120.400 0.070 0.000 2.147 158 K HA -0.056 4.259 4.320 -0.008 0.000 0.205 158 K C 2.091 178.809 176.600 0.197 0.000 1.049 158 K CA 0.898 57.275 56.287 0.149 0.000 0.936 158 K CB -0.330 32.313 32.500 0.239 0.000 0.722 158 K HN 0.205 nan 8.250 nan 0.000 0.446 159 L N 1.870 123.177 121.223 0.140 0.000 1.976 159 L HA -0.177 4.158 4.340 -0.008 0.000 0.209 159 L C 1.391 178.299 176.870 0.063 0.000 1.071 159 L CA 2.003 56.912 54.840 0.115 0.000 0.746 159 L CB -0.454 41.615 42.059 0.016 0.000 0.890 159 L HN 0.063 nan 8.230 nan 0.000 0.432 160 D N -0.132 120.285 120.400 0.029 0.000 2.182 160 D HA -0.157 4.479 4.640 -0.008 0.000 0.201 160 D C 1.572 177.882 176.300 0.016 0.000 0.986 160 D CA 1.054 55.061 54.000 0.012 0.000 0.847 160 D CB -0.388 40.413 40.800 0.001 0.000 0.942 160 D HN 0.434 nan 8.370 nan 0.000 0.467 161 N N -0.165 118.550 118.700 0.025 0.000 2.521 161 N HA 0.063 4.799 4.740 -0.008 0.000 0.188 161 N C 1.295 176.809 175.510 0.007 0.000 1.146 161 N CA 0.897 53.956 53.050 0.014 0.000 0.893 161 N CB 0.463 38.959 38.487 0.017 0.000 0.975 161 N HN 0.249 nan 8.380 nan 0.000 0.451 162 G N 0.705 109.515 108.800 0.018 0.000 2.148 162 G HA2 -0.318 3.637 3.960 -0.008 0.000 0.254 162 G HA3 -0.318 3.637 3.960 -0.008 0.000 0.254 162 G C 0.730 175.610 174.900 -0.033 0.000 0.981 162 G CA 0.360 45.464 45.100 0.006 0.000 0.670 162 G HN 0.444 nan 8.290 nan 0.000 0.528 163 E N -1.381 118.780 120.200 -0.065 0.000 2.347 163 E HA 0.134 4.479 4.350 -0.008 0.000 0.196 163 E C 0.141 176.412 176.600 -0.549 0.000 1.008 163 E CA 0.689 56.922 56.400 -0.279 0.000 0.852 163 E CB 0.124 29.620 29.700 -0.340 0.000 0.783 163 E HN 0.714 nan 8.360 nan 0.000 0.505 164 Y N -1.095 119.207 120.300 0.002 0.000 2.562 164 Y HA 0.173 4.719 4.550 -0.007 0.000 0.345 164 Y C 0.571 176.482 175.900 0.020 0.000 1.045 164 Y CA -1.065 57.037 58.100 0.003 0.000 1.028 164 Y CB 1.471 39.922 38.460 -0.015 0.000 1.297 164 Y HN -0.240 nan 8.280 nan 0.000 0.463 165 D N 0.936 121.450 120.400 0.189 0.000 2.213 165 D HA 0.260 4.895 4.640 -0.008 0.000 0.205 165 D C 0.224 176.616 176.300 0.154 0.000 0.961 165 D CA 1.026 55.142 54.000 0.192 0.000 0.853 165 D CB 0.572 41.471 40.800 0.165 0.000 0.967 165 D HN 0.527 nan 8.370 nan 0.000 0.496 166 A N 0.185 123.051 122.820 0.077 0.000 2.610 166 A HA 0.663 4.979 4.320 -0.008 0.000 0.291 166 A C -1.258 176.250 177.584 -0.128 0.000 1.086 166 A CA -0.781 51.182 52.037 -0.123 0.000 0.677 166 A CB 1.260 20.117 19.000 -0.238 0.000 1.278 166 A HN 0.101 nan 8.150 nan 0.000 0.414 167 I N -1.846 118.570 120.570 -0.257 0.000 3.095 167 I HA 0.781 4.947 4.170 -0.008 0.000 0.310 167 I C -1.581 174.409 176.117 -0.211 0.000 1.196 167 I CA -1.144 60.015 61.300 -0.235 0.000 0.985 167 I CB 2.050 39.882 38.000 -0.281 0.000 1.250 167 I HN 0.376 nan 8.210 nan 0.000 0.446 168 I N 4.282 124.764 120.570 -0.146 0.000 2.406 168 I HA 0.598 4.764 4.170 -0.008 0.000 0.290 168 I C -0.389 175.664 176.117 -0.107 0.000 0.999 168 I CA -0.515 60.731 61.300 -0.091 0.000 1.124 168 I CB 1.403 39.383 38.000 -0.034 0.000 1.289 168 I HN 0.587 nan 8.210 nan 0.000 0.441 169 L N 3.510 124.673 121.223 -0.100 0.000 2.303 169 L HA 0.757 5.092 4.340 -0.008 0.000 0.256 169 L C 0.261 177.075 176.870 -0.094 0.000 1.034 169 L CA -1.106 53.671 54.840 -0.104 0.000 0.832 169 L CB 2.083 44.072 42.059 -0.117 0.000 1.403 169 L HN 0.636 nan 8.230 nan 0.000 0.419 170 A N 0.453 123.212 122.820 -0.102 0.000 2.440 170 A HA 0.333 4.648 4.320 -0.008 0.000 0.251 170 A C 1.019 178.539 177.584 -0.107 0.000 1.089 170 A CA -0.305 51.671 52.037 -0.102 0.000 0.779 170 A CB 0.708 19.644 19.000 -0.107 0.000 1.022 170 A HN 0.545 nan 8.150 nan 0.000 0.492 171 V N 2.920 122.775 119.914 -0.099 0.000 2.332 171 V HA -0.331 3.784 4.120 -0.008 0.000 0.248 171 V C 2.930 178.948 176.094 -0.127 0.000 1.055 171 V CA 2.746 64.987 62.300 -0.099 0.000 1.038 171 V CB -1.273 30.501 31.823 -0.082 0.000 0.651 171 V HN 1.023 nan 8.190 nan 0.000 0.450 172 A N 0.378 123.118 122.820 -0.134 0.000 1.883 172 A HA -0.147 4.169 4.320 -0.008 0.000 0.217 172 A C 2.444 179.890 177.584 -0.230 0.000 1.186 172 A CA 2.135 54.069 52.037 -0.171 0.000 0.624 172 A CB -1.331 17.581 19.000 -0.146 0.000 0.822 172 A HN 0.540 nan 8.150 nan 0.000 0.444 173 G N -0.219 108.462 108.800 -0.198 0.000 2.446 173 G HA2 -0.193 3.763 3.960 -0.008 0.000 0.217 173 G HA3 -0.193 3.763 3.960 -0.008 0.000 0.217 173 G C 1.578 176.338 174.900 -0.233 0.000 1.168 173 G CA 1.128 46.100 45.100 -0.214 0.000 0.771 173 G HN 0.440 nan 8.290 nan 0.000 0.551 174 L N -0.155 120.956 121.223 -0.187 0.000 2.027 174 L HA -0.033 4.302 4.340 -0.008 0.000 0.206 174 L C 2.989 179.742 176.870 -0.195 0.000 1.074 174 L CA 1.329 56.069 54.840 -0.166 0.000 0.745 174 L CB -0.347 41.636 42.059 -0.126 0.000 0.898 174 L HN 0.164 nan 8.230 nan 0.000 0.433 175 K N -0.030 120.246 120.400 -0.207 0.000 2.057 175 K HA -0.163 4.153 4.320 -0.008 0.000 0.207 175 K C 2.270 178.662 176.600 -0.346 0.000 1.049 175 K CA 1.366 57.522 56.287 -0.218 0.000 0.931 175 K CB -0.116 32.269 32.500 -0.191 0.000 0.714 175 K HN 0.210 nan 8.250 nan 0.000 0.440 176 R N 0.560 120.735 120.500 -0.542 0.000 2.115 176 R HA -0.021 4.315 4.340 -0.008 0.000 0.230 176 R C 1.948 177.718 176.300 -0.883 0.000 1.111 176 R CA 0.858 56.315 56.100 -1.072 0.000 0.976 176 R CB -0.102 29.320 30.300 -1.463 0.000 0.870 176 R HN 0.150 nan 8.270 nan 0.000 0.445 177 L N -0.356 120.573 121.223 -0.491 0.000 2.599 177 L HA 0.159 4.495 4.340 -0.008 0.000 0.230 177 L C 0.919 177.692 176.870 -0.162 0.000 1.141 177 L CA 0.312 54.990 54.840 -0.271 0.000 0.877 177 L CB 0.128 42.079 42.059 -0.180 0.000 1.009 177 L HN 0.441 nan 8.230 nan 0.000 0.447 178 G N 0.713 109.411 108.800 -0.170 0.000 2.176 178 G HA2 -0.282 3.674 3.960 -0.008 0.000 0.252 178 G HA3 -0.282 3.674 3.960 -0.008 0.000 0.252 178 G C 0.392 175.244 174.900 -0.081 0.000 1.024 178 G CA 0.072 45.114 45.100 -0.095 0.000 0.755 178 G HN 0.357 nan 8.290 nan 0.000 0.507 179 L N -0.414 120.749 121.223 -0.099 0.000 3.017 179 L HA 0.338 4.674 4.340 -0.008 0.000 0.255 179 L C 1.846 178.669 176.870 -0.079 0.000 1.247 179 L CA 0.033 54.824 54.840 -0.082 0.000 1.038 179 L CB 0.323 42.330 42.059 -0.087 0.000 1.380 179 L HN 0.338 nan 8.230 nan 0.000 0.548 180 E N 1.078 121.232 120.200 -0.076 0.000 2.130 180 E HA -0.253 4.093 4.350 -0.008 0.000 0.196 180 E C 2.170 178.742 176.600 -0.047 0.000 0.998 180 E CA 1.757 58.118 56.400 -0.064 0.000 0.806 180 E CB 0.226 29.893 29.700 -0.055 0.000 0.738 180 E HN 0.565 nan 8.360 nan 0.000 0.459 181 S N 0.046 115.721 115.700 -0.041 0.000 2.469 181 S HA -0.080 4.385 4.470 -0.008 0.000 0.238 181 S C 1.637 176.216 174.600 -0.035 0.000 0.998 181 S CA 0.426 58.608 58.200 -0.031 0.000 0.957 181 S CB -0.087 63.097 63.200 -0.027 0.000 0.764 181 S HN 0.158 nan 8.310 nan 0.000 0.514 182 R N 0.661 121.132 120.500 -0.048 0.000 2.299 182 R HA 0.340 4.676 4.340 -0.008 0.000 0.197 182 R C 0.236 176.502 176.300 -0.056 0.000 0.971 182 R CA 0.050 56.115 56.100 -0.057 0.000 1.030 182 R CB -0.566 29.690 30.300 -0.073 0.000 0.932 182 R HN 0.515 nan 8.270 nan 0.000 0.477 183 I N 2.647 123.192 120.570 -0.041 0.000 2.389 183 I HA 0.020 4.185 4.170 -0.008 0.000 0.295 183 I C 1.361 177.489 176.117 0.018 0.000 1.117 183 I CA -0.017 61.270 61.300 -0.022 0.000 1.317 183 I CB 0.679 38.664 38.000 -0.025 0.000 1.431 183 I HN -0.194 nan 8.210 nan 0.000 0.521 184 R N 4.828 125.361 120.500 0.055 0.000 2.093 184 R HA 0.245 4.581 4.340 -0.008 0.000 0.224 184 R C 0.380 176.771 176.300 0.152 0.000 1.101 184 R CA 0.364 56.542 56.100 0.129 0.000 0.979 184 R CB -0.151 30.295 30.300 0.244 0.000 0.877 184 R HN 0.659 nan 8.270 nan 0.000 0.441 185 A N 0.113 123.038 122.820 0.175 0.000 2.513 185 A HA 0.646 4.962 4.320 -0.008 0.000 0.296 185 A C -1.284 176.352 177.584 0.086 0.000 1.052 185 A CA -0.450 51.654 52.037 0.112 0.000 0.714 185 A CB 1.400 20.463 19.000 0.105 0.000 1.279 185 A HN 0.155 nan 8.150 nan 0.000 0.397 186 A N 2.595 125.435 122.820 0.033 0.000 2.404 186 A HA 0.587 4.903 4.320 -0.008 0.000 0.273 186 A C -0.048 177.534 177.584 -0.004 0.000 1.144 186 A CA -0.102 51.937 52.037 0.004 0.000 0.806 186 A CB -0.351 18.640 19.000 -0.015 0.000 1.080 186 A HN 0.876 nan 8.150 nan 0.000 0.509 187 L N 4.791 126.007 121.223 -0.013 0.000 2.319 187 L HA 0.268 4.603 4.340 -0.008 0.000 0.280 187 L C -2.062 174.774 176.870 -0.057 0.000 1.099 187 L CA -1.787 53.035 54.840 -0.031 0.000 0.828 187 L CB 0.869 42.913 42.059 -0.026 0.000 1.150 187 L HN 0.459 nan 8.230 nan 0.000 0.442 188 P HA 0.076 nan 4.420 nan 0.000 0.269 188 P C -2.024 175.223 177.300 -0.089 0.000 1.215 188 P CA -1.085 61.983 63.100 -0.053 0.000 0.780 188 P CB 0.121 31.808 31.700 -0.021 0.000 0.898 189 P HA -0.174 nan 4.420 nan 0.000 0.219 189 P C 0.807 178.046 177.300 -0.102 0.000 1.146 189 P CA 1.457 64.437 63.100 -0.201 0.000 0.808 189 P CB -0.042 31.474 31.700 -0.307 0.000 0.779 190 E N -1.266 118.910 120.200 -0.041 0.000 2.274 190 E HA -0.060 4.286 4.350 -0.008 0.000 0.194 190 E C 1.771 178.356 176.600 -0.025 0.000 0.996 190 E CA 0.689 57.081 56.400 -0.012 0.000 0.840 190 E CB -0.520 29.197 29.700 0.027 0.000 0.772 190 E HN 0.239 nan 8.360 nan 0.000 0.491 191 I N -0.994 119.552 120.570 -0.040 0.000 2.927 191 I HA 0.077 4.243 4.170 -0.008 0.000 0.268 191 I C 0.626 176.712 176.117 -0.050 0.000 1.153 191 I CA 0.518 61.793 61.300 -0.042 0.000 1.459 191 I CB 0.043 38.016 38.000 -0.045 0.000 1.149 191 I HN -0.134 nan 8.210 nan 0.000 0.443 192 S N 1.329 116.988 115.700 -0.069 0.000 2.721 192 S HA 0.392 4.858 4.470 -0.008 0.000 0.264 192 S C -0.883 173.648 174.600 -0.115 0.000 1.161 192 S CA -0.475 57.679 58.200 -0.076 0.000 1.113 192 S CB 0.340 63.501 63.200 -0.064 0.000 1.079 192 S HN 0.063 nan 8.310 nan 0.000 0.479 193 L N 6.587 127.749 121.223 -0.103 0.000 2.410 193 L HA 0.501 4.836 4.340 -0.008 0.000 0.273 193 L C -2.326 174.458 176.870 -0.144 0.000 1.152 193 L CA -1.084 53.677 54.840 -0.133 0.000 0.855 193 L CB 0.357 42.374 42.059 -0.069 0.000 1.129 193 L HN 0.367 nan 8.230 nan 0.000 0.463 194 P HA 0.175 nan 4.420 nan 0.000 0.272 194 P C -1.119 176.141 177.300 -0.066 0.000 1.230 194 P CA -0.256 62.738 63.100 -0.177 0.000 0.788 194 P CB 0.587 32.109 31.700 -0.298 0.000 0.949 195 A N 1.901 124.692 122.820 -0.047 0.000 2.366 195 A HA 0.220 4.536 4.320 -0.008 0.000 0.249 195 A C -0.082 177.513 177.584 0.018 0.000 1.084 195 A CA -0.397 51.632 52.037 -0.013 0.000 0.794 195 A CB -0.250 18.739 19.000 -0.019 0.000 1.034 195 A HN 0.394 nan 8.150 nan 0.000 0.491 196 V N 1.590 121.521 119.914 0.028 0.000 2.625 196 V HA 0.249 4.364 4.120 -0.008 0.000 0.305 196 V C 1.758 177.880 176.094 0.046 0.000 1.055 196 V CA 1.937 64.263 62.300 0.043 0.000 1.209 196 V CB -0.399 31.444 31.823 0.034 0.000 0.877 196 V HN 2.023 nan 8.190 nan 0.000 0.489 197 G N 3.134 111.971 108.800 0.063 0.000 2.196 197 G HA2 -0.347 3.609 3.960 -0.008 0.000 0.268 197 G HA3 -0.347 3.609 3.960 -0.008 0.000 0.268 197 G C 0.360 175.288 174.900 0.048 0.000 0.975 197 G CA 0.608 45.745 45.100 0.061 0.000 0.648 197 G HN 0.927 nan 8.290 nan 0.000 0.538 198 Q N -0.276 119.544 119.800 0.033 0.000 2.308 198 Q HA 0.353 4.689 4.340 -0.008 0.000 0.313 198 Q C 1.644 177.645 176.000 0.002 0.000 1.075 198 Q CA 1.787 57.587 55.803 -0.004 0.000 0.995 198 Q CB -0.254 28.461 28.738 -0.039 0.000 1.107 198 Q HN 1.652 nan 8.270 nan 0.000 0.380 199 G N 1.902 110.687 108.800 -0.024 0.000 2.213 199 G HA2 -0.251 3.705 3.960 -0.008 0.000 0.236 199 G HA3 -0.251 3.705 3.960 -0.008 0.000 0.236 199 G C -0.073 174.817 174.900 -0.017 0.000 0.991 199 G CA -0.079 45.002 45.100 -0.032 0.000 0.629 199 G HN 1.001 nan 8.290 nan 0.000 0.517 200 A N -0.155 122.674 122.820 0.014 0.000 2.325 200 A HA 0.852 5.167 4.320 -0.008 0.000 0.333 200 A C -0.028 177.588 177.584 0.052 0.000 1.155 200 A CA -0.170 51.889 52.037 0.037 0.000 0.814 200 A CB 2.017 21.057 19.000 0.067 0.000 1.206 200 A HN 1.077 nan 8.150 nan 0.000 0.482 201 V N 1.184 121.142 119.914 0.073 0.000 2.532 201 V HA 0.689 4.804 4.120 -0.008 0.000 0.295 201 V C 0.861 177.042 176.094 0.146 0.000 1.041 201 V CA 0.165 62.533 62.300 0.114 0.000 0.926 201 V CB 1.709 33.609 31.823 0.128 0.000 0.992 201 V HN 1.159 nan 8.190 nan 0.000 0.457 202 G N 3.760 112.659 108.800 0.166 0.000 2.482 202 G HA2 0.774 4.729 3.960 -0.008 0.000 0.317 202 G HA3 0.774 4.729 3.960 -0.008 0.000 0.317 202 G C -1.223 173.783 174.900 0.177 0.000 1.241 202 G CA -0.601 44.605 45.100 0.177 0.000 0.967 202 G HN 0.586 nan 8.290 nan 0.000 0.482 203 I N 0.715 121.370 120.570 0.142 0.000 2.436 203 I HA 0.355 4.521 4.170 -0.008 0.000 0.289 203 I C -0.171 176.006 176.117 0.099 0.000 1.010 203 I CA -0.616 60.739 61.300 0.092 0.000 1.098 203 I CB 2.309 40.344 38.000 0.057 0.000 1.266 203 I HN 0.518 nan 8.210 nan 0.000 0.434 204 E N 6.191 126.456 120.200 0.110 0.000 2.191 204 E HA 0.688 5.033 4.350 -0.008 0.000 0.274 204 E C -1.155 175.470 176.600 0.041 0.000 0.948 204 E CA -0.547 55.917 56.400 0.107 0.000 0.802 204 E CB 2.103 31.983 29.700 0.300 0.000 1.137 204 E HN 0.841 nan 8.360 nan 0.000 0.397 205 C N 1.498 120.800 119.300 0.003 0.000 3.336 205 C HA 0.600 5.055 4.460 -0.008 0.000 0.339 205 C C -0.824 174.156 174.990 -0.016 0.000 1.468 205 C CA -1.069 57.947 59.018 -0.003 0.000 1.287 205 C CB 0.747 28.480 27.740 -0.011 0.000 1.682 205 C HN 0.850 nan 8.230 nan 0.000 0.451 206 R N 1.178 121.672 120.500 -0.011 0.000 2.316 206 R HA 0.328 4.664 4.340 -0.008 0.000 0.314 206 R C 1.037 177.322 176.300 -0.025 0.000 1.069 206 R CA -0.220 55.872 56.100 -0.013 0.000 0.959 206 R CB 0.611 30.907 30.300 -0.006 0.000 0.987 206 R HN 0.686 nan 8.270 nan 0.000 0.446 207 L N 2.151 123.353 121.223 -0.035 0.000 2.127 207 L HA -0.226 4.109 4.340 -0.008 0.000 0.211 207 L C 1.699 178.553 176.870 -0.026 0.000 1.089 207 L CA 1.279 56.095 54.840 -0.039 0.000 0.757 207 L CB -0.354 41.675 42.059 -0.050 0.000 0.899 207 L HN 0.704 nan 8.230 nan 0.000 0.434 208 D N -1.662 118.726 120.400 -0.019 0.000 2.349 208 D HA -0.136 4.499 4.640 -0.008 0.000 0.224 208 D C 0.672 176.963 176.300 -0.016 0.000 1.029 208 D CA 0.167 54.158 54.000 -0.015 0.000 0.879 208 D CB -0.436 40.358 40.800 -0.010 0.000 0.906 208 D HN 0.101 nan 8.370 nan 0.000 0.528 209 D N 0.833 121.222 120.400 -0.018 0.000 2.517 209 D HA 0.037 4.673 4.640 -0.008 0.000 0.220 209 D C 1.191 177.477 176.300 -0.023 0.000 1.158 209 D CA -0.068 53.920 54.000 -0.020 0.000 0.992 209 D CB 0.478 41.266 40.800 -0.020 0.000 1.058 209 D HN 0.065 nan 8.370 nan 0.000 0.516 210 S N 3.087 118.775 115.700 -0.021 0.000 2.402 210 S HA -0.190 4.276 4.470 -0.008 0.000 0.229 210 S C 1.920 176.503 174.600 -0.028 0.000 1.021 210 S CA 0.309 58.496 58.200 -0.022 0.000 0.974 210 S CB -0.035 63.154 63.200 -0.018 0.000 0.800 210 S HN 0.490 nan 8.310 nan 0.000 0.484 211 R N 1.359 121.839 120.500 -0.033 0.000 2.073 211 R HA -0.102 4.234 4.340 -0.008 0.000 0.234 211 R C 2.076 178.340 176.300 -0.060 0.000 1.134 211 R CA 1.975 58.047 56.100 -0.047 0.000 0.952 211 R CB -1.090 29.180 30.300 -0.049 0.000 0.850 211 R HN 0.466 nan 8.270 nan 0.000 0.433 212 T N 0.945 115.468 114.554 -0.051 0.000 2.708 212 T HA -0.110 4.235 4.350 -0.008 0.000 0.266 212 T C 1.868 176.542 174.700 -0.042 0.000 1.037 212 T CA 1.558 63.627 62.100 -0.053 0.000 1.146 212 T CB -0.187 68.658 68.868 -0.038 0.000 0.865 212 T HN 0.385 nan 8.240 nan 0.000 0.435 213 R N 0.992 121.474 120.500 -0.030 0.000 2.091 213 R HA -0.110 4.225 4.340 -0.008 0.000 0.238 213 R C 2.517 178.810 176.300 -0.011 0.000 1.136 213 R CA 1.546 57.636 56.100 -0.017 0.000 0.959 213 R CB -0.280 30.011 30.300 -0.016 0.000 0.856 213 R HN 0.598 nan 8.270 nan 0.000 0.437 214 E N 0.805 120.992 120.200 -0.021 0.000 2.077 214 E HA -0.174 4.172 4.350 -0.008 0.000 0.193 214 E C 2.048 178.645 176.600 -0.005 0.000 0.989 214 E CA 0.992 57.386 56.400 -0.011 0.000 0.800 214 E CB -0.166 29.523 29.700 -0.020 0.000 0.746 214 E HN 0.304 nan 8.360 nan 0.000 0.452 215 L N 0.678 121.854 121.223 -0.078 0.000 2.191 215 L HA -0.152 4.184 4.340 -0.008 0.000 0.212 215 L C 2.323 179.245 176.870 0.086 0.000 1.103 215 L CA 0.714 55.454 54.840 -0.166 0.000 0.769 215 L CB -0.209 41.669 42.059 -0.303 0.000 0.908 215 L HN 0.187 nan 8.230 nan 0.000 0.438 216 L N -0.877 120.370 121.223 0.040 0.000 2.341 216 L HA -0.045 4.290 4.340 -0.008 0.000 0.214 216 L C 2.813 179.726 176.870 0.071 0.000 1.115 216 L CA 0.507 55.381 54.840 0.058 0.000 0.820 216 L CB -0.560 41.514 42.059 0.025 0.000 0.944 216 L HN 0.206 nan 8.230 nan 0.000 0.452 217 A N 0.692 123.552 122.820 0.066 0.000 1.958 217 A HA -0.286 4.029 4.320 -0.008 0.000 0.221 217 A C 2.448 180.066 177.584 0.056 0.000 1.178 217 A CA 1.959 54.029 52.037 0.055 0.000 0.642 217 A CB -0.607 18.419 19.000 0.043 0.000 0.816 217 A HN 0.414 nan 8.150 nan 0.000 0.453 218 A N -1.596 121.260 122.820 0.061 0.000 2.172 218 A HA 0.158 4.473 4.320 -0.008 0.000 0.216 218 A C 1.768 179.367 177.584 0.025 0.000 1.154 218 A CA 1.355 53.404 52.037 0.020 0.000 0.701 218 A CB -0.326 18.647 19.000 -0.046 0.000 0.789 218 A HN 0.407 nan 8.150 nan 0.000 0.465 219 L N -0.813 120.437 121.223 0.044 0.000 2.529 219 L HA 0.178 4.514 4.340 -0.008 0.000 0.223 219 L C 0.764 177.693 176.870 0.097 0.000 1.113 219 L CA 0.156 55.025 54.840 0.047 0.000 0.861 219 L CB -0.549 41.529 42.059 0.033 0.000 1.012 219 L HN 0.369 nan 8.230 nan 0.000 0.461 220 N N 0.079 118.838 118.700 0.098 0.000 2.497 220 N HA -0.070 4.665 4.740 -0.008 0.000 0.268 220 N C -0.313 175.303 175.510 0.176 0.000 1.171 220 N CA 0.251 53.377 53.050 0.127 0.000 0.948 220 N CB 0.234 38.781 38.487 0.099 0.000 1.069 220 N HN 0.112 nan 8.380 nan 0.000 0.460 221 H N 2.544 121.672 119.070 0.097 0.000 2.623 221 H HA 0.068 4.620 4.556 -0.008 0.000 0.299 221 H C 0.519 175.914 175.328 0.112 0.000 1.052 221 H CA -0.405 55.704 56.048 0.101 0.000 1.231 221 H CB 0.506 30.323 29.762 0.092 0.000 1.389 221 H HN 0.829 nan 8.280 nan 0.000 0.469 222 H N 3.850 122.766 119.070 -0.256 0.000 2.289 222 H HA -0.201 4.349 4.556 -0.009 0.000 0.296 222 H C 1.984 177.212 175.328 -0.167 0.000 1.091 222 H CA 2.582 58.527 56.048 -0.171 0.000 1.274 222 H CB 0.263 29.935 29.762 -0.150 0.000 1.364 222 H HN 0.794 nan 8.280 nan 0.000 0.490 223 E N -1.067 118.870 120.200 -0.439 0.000 2.085 223 E HA -0.176 4.170 4.350 -0.008 0.000 0.194 223 E C 1.909 178.460 176.600 -0.083 0.000 0.994 223 E CA 1.790 58.025 56.400 -0.275 0.000 0.801 223 E CB -0.014 29.593 29.700 -0.154 0.000 0.743 223 E HN 0.563 nan 8.360 nan 0.000 0.453 224 T N 0.577 115.219 114.554 0.146 0.000 2.777 224 T HA -0.100 4.245 4.350 -0.008 0.000 0.266 224 T C 1.875 176.610 174.700 0.058 0.000 1.040 224 T CA 1.234 63.443 62.100 0.181 0.000 1.141 224 T CB -0.292 68.763 68.868 0.311 0.000 0.868 224 T HN 0.330 nan 8.240 nan 0.000 0.444 225 A N 1.345 124.178 122.820 0.022 0.000 1.908 225 A HA -0.021 4.294 4.320 -0.008 0.000 0.218 225 A C 2.319 179.872 177.584 -0.053 0.000 1.181 225 A CA 1.238 53.279 52.037 0.006 0.000 0.627 225 A CB -0.902 18.115 19.000 0.027 0.000 0.818 225 A HN 0.468 nan 8.150 nan 0.000 0.445 226 L N -1.199 119.929 121.223 -0.159 0.000 2.017 226 L HA -0.224 4.111 4.340 -0.008 0.000 0.208 226 L C 2.938 179.761 176.870 -0.078 0.000 1.073 226 L CA 1.672 56.424 54.840 -0.147 0.000 0.745 226 L CB -0.512 41.397 42.059 -0.250 0.000 0.894 226 L HN 0.389 nan 8.230 nan 0.000 0.432 227 R N -0.588 119.870 120.500 -0.070 0.000 2.080 227 R HA -0.143 4.192 4.340 -0.008 0.000 0.236 227 R C 2.154 178.430 176.300 -0.040 0.000 1.137 227 R CA 1.488 57.550 56.100 -0.064 0.000 0.943 227 R CB -0.629 29.636 30.300 -0.060 0.000 0.846 227 R HN 0.172 nan 8.270 nan 0.000 0.431 228 V N 0.632 120.543 119.914 -0.004 0.000 2.626 228 V HA -0.188 3.927 4.120 -0.008 0.000 0.252 228 V C 2.070 178.176 176.094 0.021 0.000 1.067 228 V CA 1.884 64.196 62.300 0.021 0.000 1.081 228 V CB -0.494 31.358 31.823 0.050 0.000 0.686 228 V HN 0.423 nan 8.190 nan 0.000 0.468 229 T N 0.662 115.223 114.554 0.012 0.000 2.708 229 T HA -0.163 4.183 4.350 -0.008 0.000 0.266 229 T C 2.103 176.811 174.700 0.012 0.000 1.037 229 T CA 1.742 63.853 62.100 0.018 0.000 1.146 229 T CB -0.341 68.533 68.868 0.010 0.000 0.865 229 T HN 0.583 nan 8.240 nan 0.000 0.435 230 A N 1.484 124.301 122.820 -0.005 0.000 1.898 230 A HA -0.106 4.209 4.320 -0.008 0.000 0.216 230 A C 2.167 179.746 177.584 -0.008 0.000 1.181 230 A CA 1.584 53.616 52.037 -0.009 0.000 0.620 230 A CB -0.500 18.483 19.000 -0.028 0.000 0.819 230 A HN 0.584 nan 8.150 nan 0.000 0.442 231 E N -0.396 119.797 120.200 -0.012 0.000 2.077 231 E HA -0.182 4.164 4.350 -0.008 0.000 0.193 231 E C 2.313 178.923 176.600 0.018 0.000 0.989 231 E CA 1.219 57.618 56.400 -0.001 0.000 0.800 231 E CB -0.180 29.526 29.700 0.010 0.000 0.746 231 E HN 0.519 nan 8.360 nan 0.000 0.452 232 R N 0.361 120.878 120.500 0.029 0.000 2.090 232 R HA 0.003 4.338 4.340 -0.008 0.000 0.228 232 R C 2.383 178.707 176.300 0.039 0.000 1.110 232 R CA 0.871 56.996 56.100 0.042 0.000 0.973 232 R CB -0.217 30.121 30.300 0.064 0.000 0.869 232 R HN 0.104 nan 8.270 nan 0.000 0.440 233 A N 1.328 124.168 122.820 0.033 0.000 1.902 233 A HA -0.192 4.124 4.320 -0.008 0.000 0.217 233 A C 2.139 179.738 177.584 0.026 0.000 1.181 233 A CA 1.194 53.249 52.037 0.031 0.000 0.623 233 A CB -0.398 18.617 19.000 0.026 0.000 0.818 233 A HN 0.159 nan 8.150 nan 0.000 0.443 234 M N 0.312 119.924 119.600 0.020 0.000 2.065 234 M HA -0.149 4.327 4.480 -0.008 0.000 0.259 234 M C 1.792 178.106 176.300 0.024 0.000 1.069 234 M CA 1.732 57.043 55.300 0.018 0.000 1.110 234 M CB -1.354 31.252 32.600 0.010 0.000 1.328 234 M HN 0.486 nan 8.290 nan 0.000 0.405 235 N N -0.740 117.975 118.700 0.025 0.000 2.223 235 N HA -0.119 4.616 4.740 -0.008 0.000 0.185 235 N C 1.457 176.985 175.510 0.031 0.000 1.016 235 N CA 1.874 54.942 53.050 0.030 0.000 0.863 235 N CB -0.028 38.475 38.487 0.028 0.000 0.983 235 N HN 0.412 nan 8.380 nan 0.000 0.429 236 T N 0.765 115.336 114.554 0.028 0.000 2.684 236 T HA -0.162 4.183 4.350 -0.008 0.000 0.267 236 T C 1.969 176.682 174.700 0.022 0.000 1.036 236 T CA 1.186 63.301 62.100 0.024 0.000 1.148 236 T CB -0.127 68.762 68.868 0.035 0.000 0.863 236 T HN 0.181 nan 8.240 nan 0.000 0.436 237 R N 1.006 121.521 120.500 0.026 0.000 2.120 237 R HA 0.104 4.439 4.340 -0.008 0.000 0.234 237 R C 1.921 178.240 176.300 0.033 0.000 1.123 237 R CA 1.203 57.319 56.100 0.025 0.000 0.975 237 R CB -0.710 29.605 30.300 0.024 0.000 0.866 237 R HN 0.398 nan 8.270 nan 0.000 0.446 238 L N 0.466 121.715 121.223 0.043 0.000 2.591 238 L HA 0.155 4.490 4.340 -0.008 0.000 0.228 238 L C -0.131 176.799 176.870 0.099 0.000 1.133 238 L CA 0.266 55.148 54.840 0.069 0.000 0.880 238 L CB -0.302 41.797 42.059 0.067 0.000 1.033 238 L HN 0.254 nan 8.230 nan 0.000 0.450 239 E N 0.189 120.422 120.200 0.055 0.000 2.297 239 E HA -0.181 4.165 4.350 -0.008 0.000 0.228 239 E C 0.718 177.375 176.600 0.096 0.000 1.213 239 E CA 0.176 56.589 56.400 0.023 0.000 0.712 239 E CB -1.536 28.132 29.700 -0.054 0.000 1.202 239 E HN 0.595 nan 8.360 nan 0.000 0.376 240 G N 0.014 108.875 108.800 0.100 0.000 2.563 240 G HA2 0.784 4.740 3.960 -0.008 0.000 0.283 240 G HA3 0.784 4.740 3.960 -0.008 0.000 0.283 240 G C -0.034 174.913 174.900 0.079 0.000 1.309 240 G CA 0.157 45.330 45.100 0.122 0.000 1.022 240 G HN 0.696 nan 8.290 nan 0.000 0.501 241 A N -2.958 119.904 122.820 0.070 0.000 2.343 241 A HA 0.359 4.675 4.320 -0.008 0.000 0.296 241 A C 0.882 178.497 177.584 0.051 0.000 1.020 241 A CA 0.174 52.238 52.037 0.046 0.000 0.579 241 A CB -0.516 nan 19.000 nan 0.000 1.441 241 A HN 1.091 nan 8.150 nan 0.000 0.552 242 C N -0.124 119.211 119.300 0.059 0.000 2.419 242 C HA -0.004 4.451 4.460 -0.008 0.000 0.283 242 C C 2.388 177.409 174.990 0.051 0.000 1.373 242 C CA 1.702 60.760 59.018 0.066 0.000 1.781 242 C CB -1.480 26.339 27.740 0.131 0.000 1.886 242 C HN 0.903 nan 8.230 nan 0.000 0.520 243 Q N 1.286 121.117 119.800 0.052 0.000 2.365 243 Q HA 0.178 4.514 4.340 -0.008 0.000 0.203 243 Q C 0.155 176.153 176.000 -0.002 0.000 0.929 243 Q CA 0.482 56.305 55.803 0.034 0.000 0.948 243 Q CB -0.176 28.590 28.738 0.047 0.000 1.043 243 Q HN 0.535 nan 8.270 nan 0.000 0.505 244 V N -3.255 116.653 119.914 -0.010 0.000 2.960 244 V HA 0.669 4.784 4.120 -0.008 0.000 0.315 244 V C -2.565 173.490 176.094 -0.065 0.000 1.087 244 V CA -2.737 59.510 62.300 -0.087 0.000 0.982 244 V CB 1.559 33.305 31.823 -0.127 0.000 1.039 244 V HN -0.005 nan 8.190 nan 0.000 0.437 245 P HA 0.467 nan 4.420 nan 0.000 0.225 245 P C -0.647 176.624 177.300 -0.049 0.000 1.813 245 P CA 0.191 63.254 63.100 -0.061 0.000 1.013 245 P CB -0.295 31.364 31.700 -0.067 0.000 1.961 246 I N 0.519 121.069 120.570 -0.034 0.000 2.433 246 I HA 0.550 4.715 4.170 -0.008 0.000 0.292 246 I C 0.697 176.805 176.117 -0.015 0.000 1.001 246 I CA -0.719 60.569 61.300 -0.021 0.000 1.119 246 I CB 2.454 40.450 38.000 -0.006 0.000 1.289 246 I HN 0.073 nan 8.210 nan 0.000 0.438 247 G N 2.633 111.424 108.800 -0.015 0.000 2.461 247 G HA2 0.573 4.528 3.960 -0.008 0.000 0.323 247 G HA3 0.573 4.528 3.960 -0.008 0.000 0.323 247 G C -1.225 173.676 174.900 0.002 0.000 1.229 247 G CA -0.426 44.666 45.100 -0.013 0.000 0.941 247 G HN 0.473 nan 8.290 nan 0.000 0.477 248 S N 0.893 116.607 115.700 0.024 0.000 2.720 248 S HA 0.585 5.051 4.470 -0.008 0.000 0.278 248 S C -2.011 172.640 174.600 0.085 0.000 1.172 248 S CA -0.640 57.577 58.200 0.028 0.000 1.019 248 S CB 0.853 64.063 63.200 0.017 0.000 1.049 248 S HN 0.836 nan 8.310 nan 0.000 0.483 249 Y N 3.577 123.806 120.300 -0.118 0.000 2.362 249 Y HA 0.680 5.225 4.550 -0.007 0.000 0.326 249 Y C -0.966 174.826 175.900 -0.180 0.000 1.083 249 Y CA -0.486 57.533 58.100 -0.135 0.000 1.073 249 Y CB 1.508 39.877 38.460 -0.152 0.000 1.211 249 Y HN 0.870 nan 8.280 nan 0.000 0.433 250 A N 5.367 127.763 122.820 -0.706 0.000 2.350 250 A HA 0.810 5.125 4.320 -0.008 0.000 0.324 250 A C -1.091 176.087 177.584 -0.676 0.000 1.118 250 A CA -0.682 51.014 52.037 -0.569 0.000 0.783 250 A CB 1.238 20.084 19.000 -0.256 0.000 1.236 250 A HN 0.769 nan 8.150 nan 0.000 0.457 251 E N 0.623 120.573 120.200 -0.417 0.000 2.288 251 E HA 0.456 4.802 4.350 -0.008 0.000 0.268 251 E C -1.737 174.861 176.600 -0.003 0.000 0.885 251 E CA -0.925 55.366 56.400 -0.182 0.000 0.767 251 E CB 2.466 32.153 29.700 -0.022 0.000 1.220 251 E HN 0.453 nan 8.360 nan 0.000 0.427 252 L N 3.583 124.816 121.223 0.017 0.000 2.257 252 L HA 0.341 4.677 4.340 -0.008 0.000 0.290 252 L C -1.271 175.636 176.870 0.062 0.000 1.044 252 L CA -0.286 54.575 54.840 0.034 0.000 0.810 252 L CB 0.642 42.706 42.059 0.008 0.000 1.193 252 L HN 0.399 nan 8.230 nan 0.000 0.425 253 I N 4.413 125.024 120.570 0.068 0.000 2.439 253 I HA 0.260 4.426 4.170 -0.008 0.000 0.283 253 I C -0.326 175.796 176.117 0.009 0.000 1.023 253 I CA -0.564 60.764 61.300 0.047 0.000 1.100 253 I CB 1.376 39.397 38.000 0.035 0.000 1.238 253 I HN 0.540 nan 8.210 nan 0.000 0.445 254 D N 5.471 125.874 120.400 0.005 0.000 2.697 254 D HA -0.188 4.447 4.640 -0.008 0.000 0.235 254 D C 1.325 177.624 176.300 -0.001 0.000 1.167 254 D CA 1.619 55.616 54.000 -0.004 0.000 0.656 254 D CB -0.714 40.072 40.800 -0.023 0.000 1.025 254 D HN 1.143 nan 8.370 nan 0.000 0.419 255 G N -0.197 108.608 108.800 0.008 0.000 2.155 255 G HA2 -0.339 3.617 3.960 -0.008 0.000 0.257 255 G HA3 -0.339 3.617 3.960 -0.008 0.000 0.257 255 G C 0.141 175.048 174.900 0.011 0.000 0.983 255 G CA 0.837 45.944 45.100 0.010 0.000 0.676 255 G HN 0.542 nan 8.290 nan 0.000 0.528 256 E N -1.085 119.123 120.200 0.013 0.000 2.336 256 E HA 0.617 4.962 4.350 -0.008 0.000 0.267 256 E C -0.162 176.463 176.600 0.042 0.000 0.906 256 E CA -1.121 55.292 56.400 0.021 0.000 0.781 256 E CB 1.793 31.501 29.700 0.012 0.000 1.261 256 E HN 0.203 nan 8.360 nan 0.000 0.436 257 I N 1.814 122.412 120.570 0.046 0.000 2.395 257 I HA 0.129 4.295 4.170 -0.008 0.000 0.289 257 I C -0.730 175.479 176.117 0.154 0.000 1.023 257 I CA -0.248 61.088 61.300 0.060 0.000 1.350 257 I CB 0.506 38.518 38.000 0.019 0.000 1.409 257 I HN 0.396 nan 8.210 nan 0.000 0.507 258 W N 9.230 130.485 121.300 -0.076 0.000 2.278 258 W HA 0.483 5.138 4.660 -0.008 0.000 0.317 258 W C -1.583 174.880 176.519 -0.093 0.000 1.030 258 W CA -1.376 55.930 57.345 -0.066 0.000 1.334 258 W CB 0.934 30.360 29.460 -0.057 0.000 1.215 258 W HN 0.224 nan 8.180 nan 0.000 0.405 259 L N 7.241 128.442 121.223 -0.036 0.000 2.289 259 L HA 0.618 4.953 4.340 -0.008 0.000 0.285 259 L C -0.398 176.301 176.870 -0.284 0.000 1.049 259 L CA -0.277 54.444 54.840 -0.197 0.000 0.804 259 L CB 0.827 42.842 42.059 -0.072 0.000 1.195 259 L HN 0.446 nan 8.230 nan 0.000 0.428 260 R N 3.261 123.553 120.500 -0.346 0.000 2.670 260 R HA 0.844 5.180 4.340 -0.008 0.000 0.289 260 R C -0.667 175.570 176.300 -0.105 0.000 0.965 260 R CA -0.766 55.191 56.100 -0.238 0.000 0.899 260 R CB 2.080 32.186 30.300 -0.324 0.000 1.173 260 R HN 0.880 nan 8.270 nan 0.000 0.456 261 G N 1.732 110.499 108.800 -0.055 0.000 2.660 261 G HA2 0.640 4.596 3.960 -0.008 0.000 0.294 261 G HA3 0.640 4.596 3.960 -0.008 0.000 0.294 261 G C -1.725 173.165 174.900 -0.017 0.000 1.369 261 G CA -0.609 44.476 45.100 -0.026 0.000 0.912 261 G HN 0.398 nan 8.290 nan 0.000 0.479 262 L N -1.374 119.840 121.223 -0.014 0.000 2.466 262 L HA 0.894 5.229 4.340 -0.008 0.000 0.258 262 L C -1.199 175.662 176.870 -0.016 0.000 0.973 262 L CA -1.263 53.569 54.840 -0.014 0.000 0.826 262 L CB 1.849 43.898 42.059 -0.017 0.000 1.372 262 L HN 0.411 nan 8.230 nan 0.000 0.409 263 V N 1.246 121.150 119.914 -0.017 0.000 2.483 263 V HA 0.949 5.064 4.120 -0.008 0.000 0.297 263 V C 0.403 176.479 176.094 -0.030 0.000 1.027 263 V CA 0.145 62.429 62.300 -0.027 0.000 0.855 263 V CB 1.300 33.108 31.823 -0.024 0.000 0.995 263 V HN 1.173 nan 8.190 nan 0.000 0.424 264 G N 2.557 111.334 108.800 -0.038 0.000 2.533 264 G HA2 0.747 4.702 3.960 -0.008 0.000 0.304 264 G HA3 0.747 4.702 3.960 -0.008 0.000 0.304 264 G C -0.604 174.270 174.900 -0.043 0.000 1.263 264 G CA -0.444 44.635 45.100 -0.035 0.000 0.964 264 G HN 1.040 nan 8.290 nan 0.000 0.479 265 A N 1.442 124.241 122.820 -0.035 0.000 2.401 265 A HA 0.627 4.942 4.320 -0.008 0.000 0.259 265 A C -1.187 176.377 177.584 -0.033 0.000 1.103 265 A CA -1.182 50.833 52.037 -0.037 0.000 0.789 265 A CB 0.838 19.822 19.000 -0.027 0.000 1.035 265 A HN 0.386 nan 8.150 nan 0.000 0.491 266 P HA -0.173 nan 4.420 nan 0.000 0.218 266 P C 0.551 177.839 177.300 -0.021 0.000 1.146 266 P CA 1.639 64.722 63.100 -0.029 0.000 0.813 266 P CB 0.090 31.772 31.700 -0.031 0.000 0.778 267 D N -1.744 118.644 120.400 -0.019 0.000 2.349 267 D HA 0.052 4.688 4.640 -0.008 0.000 0.224 267 D C 1.390 177.681 176.300 -0.014 0.000 1.029 267 D CA 0.688 54.679 54.000 -0.014 0.000 0.879 267 D CB -1.099 39.694 40.800 -0.012 0.000 0.906 267 D HN 0.197 nan 8.370 nan 0.000 0.528 268 G N 0.278 109.068 108.800 -0.017 0.000 2.143 268 G HA2 -0.361 3.595 3.960 -0.008 0.000 0.248 268 G HA3 -0.361 3.595 3.960 -0.008 0.000 0.248 268 G C 1.144 176.036 174.900 -0.015 0.000 0.991 268 G CA 0.970 46.060 45.100 -0.017 0.000 0.689 268 G HN 0.624 nan 8.290 nan 0.000 0.522 269 S N -1.464 114.227 115.700 -0.014 0.000 2.387 269 S HA 0.158 4.624 4.470 -0.008 0.000 0.226 269 S C 0.932 175.525 174.600 -0.011 0.000 1.026 269 S CA 1.583 59.776 58.200 -0.012 0.000 0.972 269 S CB 0.265 63.458 63.200 -0.011 0.000 0.814 269 S HN 0.798 nan 8.310 nan 0.000 0.477 270 Q N -0.053 119.739 119.800 -0.013 0.000 2.285 270 Q HA 0.647 4.983 4.340 -0.008 0.000 0.269 270 Q C -1.958 174.034 176.000 -0.015 0.000 1.030 270 Q CA -0.524 55.272 55.803 -0.012 0.000 0.788 270 Q CB 1.597 30.327 28.738 -0.012 0.000 1.266 270 Q HN 0.438 nan 8.270 nan 0.000 0.438 271 I N 4.765 125.328 120.570 -0.012 0.000 2.499 271 I HA 0.363 4.528 4.170 -0.008 0.000 0.288 271 I C -0.678 175.434 176.117 -0.008 0.000 1.048 271 I CA -1.038 60.254 61.300 -0.013 0.000 1.062 271 I CB 1.715 39.707 38.000 -0.013 0.000 1.238 271 I HN 0.531 nan 8.210 nan 0.000 0.426 272 I N 6.184 126.749 120.570 -0.008 0.000 2.315 272 I HA 0.429 4.594 4.170 -0.008 0.000 0.291 272 I C 0.274 176.391 176.117 -0.001 0.000 1.006 272 I CA -0.323 60.975 61.300 -0.003 0.000 1.265 272 I CB 0.623 38.621 38.000 -0.003 0.000 1.387 272 I HN 0.528 nan 8.210 nan 0.000 0.475 273 R N 3.329 123.832 120.500 0.005 0.000 2.803 273 R HA 0.865 5.200 4.340 -0.008 0.000 0.276 273 R C -0.128 176.182 176.300 0.017 0.000 0.978 273 R CA -0.867 55.238 56.100 0.008 0.000 0.939 273 R CB 2.697 33.005 30.300 0.012 0.000 1.179 273 R HN 0.876 nan 8.270 nan 0.000 0.472 274 G N 0.445 109.256 108.800 0.018 0.000 2.646 274 G HA2 0.445 4.401 3.960 -0.008 0.000 0.291 274 G HA3 0.445 4.401 3.960 -0.008 0.000 0.291 274 G C -1.755 173.168 174.900 0.038 0.000 1.445 274 G CA -0.661 44.458 45.100 0.032 0.000 0.814 274 G HN 0.624 nan 8.290 nan 0.000 0.495 275 E N -0.322 119.921 120.200 0.072 0.000 2.390 275 E HA 0.794 5.140 4.350 -0.008 0.000 0.277 275 E C -1.305 175.375 176.600 0.133 0.000 0.939 275 E CA -1.201 55.266 56.400 0.112 0.000 0.769 275 E CB 2.431 32.272 29.700 0.235 0.000 1.251 275 E HN 0.334 nan 8.360 nan 0.000 0.450 276 R N 1.192 121.787 120.500 0.158 0.000 2.698 276 R HA 0.534 4.869 4.340 -0.008 0.000 0.275 276 R C -1.121 175.302 176.300 0.206 0.000 1.001 276 R CA -0.899 55.282 56.100 0.134 0.000 0.896 276 R CB 2.367 32.713 30.300 0.076 0.000 1.218 276 R HN 0.756 nan 8.270 nan 0.000 0.462 277 R N -0.102 120.482 120.500 0.141 0.000 2.686 277 R HA 0.747 5.082 4.340 -0.008 0.000 0.286 277 R C -0.731 175.608 176.300 0.064 0.000 0.969 277 R CA -0.443 55.730 56.100 0.122 0.000 0.898 277 R CB 2.126 32.457 30.300 0.051 0.000 1.183 277 R HN 0.844 nan 8.270 nan 0.000 0.456 278 G N 0.876 109.708 108.800 0.052 0.000 2.488 278 G HA2 0.500 4.456 3.960 -0.008 0.000 0.301 278 G HA3 0.500 4.456 3.960 -0.008 0.000 0.301 278 G C -1.724 173.191 174.900 0.025 0.000 1.339 278 G CA -0.365 44.754 45.100 0.032 0.000 0.803 278 G HN 0.713 nan 8.290 nan 0.000 0.482 279 A N -0.021 122.811 122.820 0.019 0.000 2.371 279 A HA 0.700 5.016 4.320 -0.008 0.000 0.257 279 A C -1.109 176.485 177.584 0.016 0.000 1.089 279 A CA -0.878 51.169 52.037 0.017 0.000 0.794 279 A CB 0.641 19.650 19.000 0.016 0.000 1.029 279 A HN 0.324 nan 8.150 nan 0.000 0.488 280 P HA -0.187 nan 4.420 nan 0.000 0.216 280 P C 0.912 178.221 177.300 0.015 0.000 1.150 280 P CA 1.448 64.552 63.100 0.006 0.000 0.837 280 P CB 0.119 31.824 31.700 0.008 0.000 0.786 281 Q N -0.665 119.150 119.800 0.026 0.000 2.291 281 Q HA -0.122 4.213 4.340 -0.008 0.000 0.206 281 Q C 0.981 176.995 176.000 0.022 0.000 0.976 281 Q CA 1.190 57.010 55.803 0.029 0.000 0.875 281 Q CB -0.899 27.855 28.738 0.028 0.000 0.927 281 Q HN 0.333 nan 8.270 nan 0.000 0.450 282 D N -0.405 120.006 120.400 0.019 0.000 2.395 282 D HA 0.229 4.864 4.640 -0.008 0.000 0.226 282 D C 1.025 177.335 176.300 0.016 0.000 1.146 282 D CA 0.424 54.435 54.000 0.018 0.000 0.830 282 D CB 0.230 41.040 40.800 0.018 0.000 0.958 282 D HN 0.238 nan 8.370 nan 0.000 0.501 283 A N 1.045 123.873 122.820 0.012 0.000 1.892 283 A HA -0.269 4.047 4.320 -0.008 0.000 0.218 283 A C 2.111 179.702 177.584 0.010 0.000 1.188 283 A CA 1.579 53.619 52.037 0.006 0.000 0.631 283 A CB -0.364 18.634 19.000 -0.005 0.000 0.822 283 A HN 0.270 nan 8.150 nan 0.000 0.447 284 E N -1.108 119.102 120.200 0.015 0.000 2.047 284 E HA -0.210 4.135 4.350 -0.008 0.000 0.191 284 E C 2.224 178.835 176.600 0.019 0.000 0.987 284 E CA 1.139 57.551 56.400 0.019 0.000 0.799 284 E CB -0.106 29.608 29.700 0.023 0.000 0.752 284 E HN 0.566 nan 8.360 nan 0.000 0.449 285 Q N -0.105 119.706 119.800 0.018 0.000 2.124 285 Q HA -0.143 4.193 4.340 -0.008 0.000 0.202 285 Q C 2.165 178.176 176.000 0.018 0.000 0.977 285 Q CA 1.237 57.051 55.803 0.018 0.000 0.850 285 Q CB -0.242 28.506 28.738 0.017 0.000 0.901 285 Q HN 0.428 nan 8.270 nan 0.000 0.429 286 M N -0.340 119.271 119.600 0.019 0.000 2.086 286 M HA -0.133 4.342 4.480 -0.008 0.000 0.261 286 M C 2.148 178.459 176.300 0.018 0.000 1.067 286 M CA 1.779 57.092 55.300 0.021 0.000 1.116 286 M CB -0.643 31.971 32.600 0.024 0.000 1.348 286 M HN 0.302 nan 8.290 nan 0.000 0.407 287 G N 0.365 109.173 108.800 0.014 0.000 2.446 287 G HA2 -0.196 3.759 3.960 -0.008 0.000 0.217 287 G HA3 -0.196 3.759 3.960 -0.008 0.000 0.217 287 G C 1.446 176.356 174.900 0.016 0.000 1.168 287 G CA 0.877 45.984 45.100 0.012 0.000 0.771 287 G HN 0.408 nan 8.290 nan 0.000 0.551 288 I N 0.996 121.577 120.570 0.018 0.000 2.179 288 I HA -0.192 3.974 4.170 -0.008 0.000 0.242 288 I C 3.061 179.190 176.117 0.019 0.000 1.088 288 I CA 1.275 62.587 61.300 0.019 0.000 1.357 288 I CB -0.275 37.737 38.000 0.020 0.000 1.051 288 I HN 0.108 nan 8.210 nan 0.000 0.409 289 S N 0.869 116.580 115.700 0.019 0.000 2.370 289 S HA -0.204 4.261 4.470 -0.008 0.000 0.226 289 S C 1.902 176.514 174.600 0.020 0.000 1.033 289 S CA 1.431 59.643 58.200 0.019 0.000 1.011 289 S CB -0.497 62.715 63.200 0.021 0.000 0.852 289 S HN 0.314 nan 8.310 nan 0.000 0.457 290 L N 2.133 123.368 121.223 0.020 0.000 1.994 290 L HA -0.022 4.313 4.340 -0.008 0.000 0.208 290 L C 2.409 179.289 176.870 0.018 0.000 1.071 290 L CA 2.033 56.884 54.840 0.019 0.000 0.745 290 L CB -1.268 40.801 42.059 0.017 0.000 0.892 290 L HN 0.239 nan 8.230 nan 0.000 0.431 291 A N -0.762 122.068 122.820 0.017 0.000 1.917 291 A HA -0.279 4.036 4.320 -0.008 0.000 0.219 291 A C 2.191 179.787 177.584 0.020 0.000 1.182 291 A CA 2.127 54.175 52.037 0.019 0.000 0.633 291 A CB -0.754 18.259 19.000 0.022 0.000 0.819 291 A HN 0.657 nan 8.150 nan 0.000 0.448 292 E N -0.959 119.253 120.200 0.019 0.000 2.150 292 E HA -0.186 4.159 4.350 -0.008 0.000 0.193 292 E C 2.059 178.669 176.600 0.018 0.000 0.985 292 E CA 0.981 57.392 56.400 0.019 0.000 0.814 292 E CB -0.107 29.603 29.700 0.018 0.000 0.752 292 E HN 0.836 nan 8.360 nan 0.000 0.466 293 E N 1.038 121.249 120.200 0.018 0.000 2.077 293 E HA -0.202 4.144 4.350 -0.008 0.000 0.193 293 E C 2.113 178.723 176.600 0.016 0.000 0.989 293 E CA 0.774 57.185 56.400 0.017 0.000 0.800 293 E CB 0.022 29.734 29.700 0.020 0.000 0.746 293 E HN 0.212 nan 8.360 nan 0.000 0.452 294 L N 0.549 121.782 121.223 0.016 0.000 2.017 294 L HA -0.207 4.129 4.340 -0.008 0.000 0.208 294 L C 2.704 179.582 176.870 0.013 0.000 1.073 294 L CA 0.902 55.750 54.840 0.013 0.000 0.745 294 L CB -0.470 41.596 42.059 0.011 0.000 0.894 294 L HN 0.269 nan 8.230 nan 0.000 0.432 295 L N -0.102 121.131 121.223 0.017 0.000 2.042 295 L HA -0.231 4.105 4.340 -0.008 0.000 0.210 295 L C 2.219 179.099 176.870 0.017 0.000 1.076 295 L CA 1.115 55.967 54.840 0.020 0.000 0.749 295 L CB -0.564 41.510 42.059 0.024 0.000 0.893 295 L HN 0.376 nan 8.230 nan 0.000 0.432 296 N N -0.364 118.345 118.700 0.015 0.000 2.459 296 N HA -0.124 4.612 4.740 -0.008 0.000 0.181 296 N C 1.198 176.714 175.510 0.011 0.000 1.046 296 N CA 0.739 53.797 53.050 0.013 0.000 0.904 296 N CB -0.241 38.254 38.487 0.013 0.000 0.964 296 N HN 0.286 nan 8.380 nan 0.000 0.444 297 N N -0.406 118.300 118.700 0.011 0.000 2.230 297 N HA 0.112 4.847 4.740 -0.008 0.000 0.202 297 N C 0.763 176.277 175.510 0.006 0.000 1.119 297 N CA 0.376 53.432 53.050 0.009 0.000 0.851 297 N CB 0.844 39.336 38.487 0.010 0.000 0.990 297 N HN 0.309 nan 8.380 nan 0.000 0.497 298 G N -0.393 108.411 108.800 0.006 0.000 2.192 298 G HA2 -0.240 3.716 3.960 -0.008 0.000 0.193 298 G HA3 -0.240 3.716 3.960 -0.008 0.000 0.193 298 G C 1.045 175.945 174.900 0.001 0.000 0.999 298 G CA 0.300 45.402 45.100 0.004 0.000 0.659 298 G HN 0.395 nan 8.290 nan 0.000 0.503 299 A N 0.391 123.213 122.820 0.003 0.000 1.930 299 A HA 0.160 4.475 4.320 -0.008 0.000 0.217 299 A C 2.110 179.697 177.584 0.005 0.000 1.175 299 A CA 2.276 54.312 52.037 -0.001 0.000 0.627 299 A CB -0.456 18.546 19.000 0.003 0.000 0.815 299 A HN 0.564 nan 8.150 nan 0.000 0.443 300 R N -0.185 120.326 120.500 0.018 0.000 2.094 300 R HA -0.235 4.101 4.340 -0.008 0.000 0.239 300 R C 1.896 178.213 176.300 0.028 0.000 1.137 300 R CA 2.179 58.299 56.100 0.033 0.000 0.943 300 R CB -0.225 30.093 30.300 0.031 0.000 0.850 300 R HN 0.490 nan 8.270 nan 0.000 0.433 301 E N 0.281 120.489 120.200 0.013 0.000 2.106 301 E HA -0.118 4.228 4.350 -0.008 0.000 0.192 301 E C 1.909 178.503 176.600 -0.011 0.000 0.984 301 E CA 1.157 57.561 56.400 0.006 0.000 0.806 301 E CB -0.175 29.527 29.700 0.003 0.000 0.750 301 E HN 0.448 nan 8.360 nan 0.000 0.458 302 I N 0.320 120.876 120.570 -0.024 0.000 2.226 302 I HA -0.253 3.912 4.170 -0.008 0.000 0.245 302 I C 2.079 178.139 176.117 -0.095 0.000 1.100 302 I CA 0.973 62.243 61.300 -0.050 0.000 1.374 302 I CB -0.223 37.747 38.000 -0.050 0.000 1.057 302 I HN 0.085 nan 8.210 nan 0.000 0.413 303 L N 0.387 121.544 121.223 -0.109 0.000 2.093 303 L HA -0.171 4.164 4.340 -0.008 0.000 0.208 303 L C 2.873 179.654 176.870 -0.149 0.000 1.085 303 L CA 1.163 55.852 54.840 -0.252 0.000 0.755 303 L CB -0.751 41.219 42.059 -0.148 0.000 0.904 303 L HN 0.234 nan 8.230 nan 0.000 0.435 304 A N 0.323 123.157 122.820 0.023 0.000 1.908 304 A HA -0.235 4.080 4.320 -0.008 0.000 0.218 304 A C 2.058 179.665 177.584 0.038 0.000 1.181 304 A CA 1.763 53.851 52.037 0.086 0.000 0.627 304 A CB -0.482 18.557 19.000 0.065 0.000 0.818 304 A HN 0.471 nan 8.150 nan 0.000 0.445 305 E N -0.727 119.467 120.200 -0.010 0.000 2.478 305 E HA 0.016 4.362 4.350 -0.008 0.000 0.198 305 E C 1.486 178.057 176.600 -0.048 0.000 1.046 305 E CA 0.569 56.957 56.400 -0.020 0.000 0.870 305 E CB 0.029 29.712 29.700 -0.028 0.000 0.818 305 E HN 0.452 nan 8.360 nan 0.000 0.527 306 V N -0.055 119.796 119.914 -0.105 0.000 2.599 306 V HA -0.031 4.085 4.120 -0.008 0.000 0.237 306 V C 0.649 176.708 176.094 -0.058 0.000 1.081 306 V CA 0.658 62.863 62.300 -0.159 0.000 1.107 306 V CB -0.116 31.523 31.823 -0.305 0.000 0.808 306 V HN 0.093 nan 8.190 nan 0.000 0.486 307 Y N 0.000 120.295 120.300 -0.008 0.000 2.660 307 Y HA 0.000 4.546 4.550 -0.007 0.000 0.201 307 Y CA 0.000 58.094 58.100 -0.010 0.000 1.940 307 Y CB 0.000 38.454 38.460 -0.010 0.000 1.050 307 Y HN 0.000 nan 8.280 nan 0.000 0.758