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 2yv2_1_A DATA FIRST_RESID 9 DATA SEQUENCE LVDSETRVLV QGITGREGSF HAKAMLEYGT KVVAGVTPGK GGSEVHGVPV DATA SEQUENCE YDSVKEALAE HPEINTSIVF VPAPFAPDAV YEAVDAGIRL VVVITEGIPV DATA SEQUENCE HDTMRFVNYA RQKGATIIGP NCPGAITPGQ AKVGIMPGHI FKEGGVAVVS DATA SEQUENCE RSGTLTYEIS YMLTRQGIGQ STVIGIGGDP IVGLSFTEAL KLFQEDPQTE DATA SEQUENCE ALVLIGEIGG DMEERAAEMI KKGEFTKPVI AYIAGRXXXX XXXXXXXXXX DATA SEQUENCE XXXXTGTYEG KVKALREAGV EVAETPFEVP ELVRKAL 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.853 176.870 -0.028 0.000 1.165 9 L CA 0.000 54.803 54.840 -0.061 0.000 0.813 9 L CB 0.000 42.016 42.059 -0.072 0.000 0.961 10 V N 2.049 121.955 119.914 -0.012 0.000 2.483 10 V HA 0.583 4.704 4.120 0.001 0.000 0.297 10 V C -0.986 175.120 176.094 0.021 0.000 1.027 10 V CA -0.227 62.077 62.300 0.005 0.000 0.855 10 V CB 1.752 33.577 31.823 0.004 0.000 0.995 10 V HN 0.431 nan 8.190 nan 0.000 0.424 11 D N 2.410 122.825 120.400 0.025 0.000 3.309 11 D HA 0.175 4.816 4.640 0.001 0.000 0.335 11 D C 1.082 177.401 176.300 0.032 0.000 1.393 11 D CA 0.251 54.270 54.000 0.032 0.000 0.963 11 D CB 0.625 41.439 40.800 0.024 0.000 1.431 11 D HN 0.332 nan 8.370 nan 0.000 0.583 12 S N -1.294 114.422 115.700 0.027 0.000 2.474 12 S HA -0.108 4.363 4.470 0.001 0.000 0.235 12 S C 0.910 175.522 174.600 0.020 0.000 0.997 12 S CA 0.877 59.091 58.200 0.022 0.000 0.949 12 S CB -0.590 62.619 63.200 0.016 0.000 0.766 12 S HN 0.490 nan 8.310 nan 0.000 0.517 13 E N 1.044 121.254 120.200 0.017 0.000 2.479 13 E HA 0.089 4.439 4.350 0.001 0.000 0.193 13 E C -0.302 176.308 176.600 0.016 0.000 1.049 13 E CA -0.049 56.360 56.400 0.015 0.000 0.870 13 E CB 0.142 29.848 29.700 0.010 0.000 0.944 13 E HN 0.413 nan 8.360 nan 0.000 0.492 14 T N 2.209 116.775 114.554 0.020 0.000 2.867 14 T HA 0.106 4.457 4.350 0.001 0.000 0.297 14 T C 0.197 174.911 174.700 0.024 0.000 0.989 14 T CA 0.217 62.329 62.100 0.021 0.000 1.159 14 T CB 0.420 69.304 68.868 0.026 0.000 0.928 14 T HN -0.087 nan 8.240 nan 0.000 0.538 15 R N 3.361 123.873 120.500 0.020 0.000 2.412 15 R HA 0.367 4.708 4.340 0.001 0.000 0.304 15 R C -1.069 175.242 176.300 0.019 0.000 1.066 15 R CA -0.527 55.585 56.100 0.021 0.000 0.923 15 R CB 1.115 31.429 30.300 0.023 0.000 1.156 15 R HN 0.382 nan 8.270 nan 0.000 0.513 16 V N 4.277 124.205 119.914 0.023 0.000 2.546 16 V HA 0.299 4.420 4.120 0.001 0.000 0.284 16 V C 0.134 176.244 176.094 0.027 0.000 1.050 16 V CA -0.762 61.556 62.300 0.030 0.000 0.981 16 V CB 1.500 33.353 31.823 0.051 0.000 0.990 16 V HN 0.456 nan 8.190 nan 0.000 0.474 17 L N 6.422 127.665 121.223 0.033 0.000 2.313 17 L HA 0.641 4.981 4.340 0.001 0.000 0.283 17 L C -0.458 176.457 176.870 0.074 0.000 1.013 17 L CA 0.059 54.923 54.840 0.040 0.000 0.816 17 L CB 1.791 43.867 42.059 0.028 0.000 1.236 17 L HN 0.410 nan 8.230 nan 0.000 0.419 18 V N 5.424 125.399 119.914 0.103 0.000 2.328 18 V HA 0.382 4.502 4.120 0.001 0.000 0.278 18 V C -0.080 176.105 176.094 0.152 0.000 1.021 18 V CA -0.484 61.914 62.300 0.164 0.000 0.838 18 V CB 1.021 32.957 31.823 0.188 0.000 0.999 18 V HN 0.770 nan 8.190 nan 0.000 0.447 19 Q N 3.157 123.044 119.800 0.144 0.000 2.314 19 Q HA 0.533 4.874 4.340 0.001 0.000 0.257 19 Q C 0.967 177.061 176.000 0.156 0.000 0.975 19 Q CA 0.395 56.264 55.803 0.111 0.000 0.933 19 Q CB 1.321 30.093 28.738 0.056 0.000 1.195 19 Q HN 1.096 nan 8.270 nan 0.000 0.426 20 G N 2.791 111.664 108.800 0.123 0.000 2.167 20 G HA2 -0.234 3.727 3.960 0.001 0.000 0.194 20 G HA3 -0.234 3.727 3.960 0.001 0.000 0.194 20 G C 0.335 175.306 174.900 0.118 0.000 1.027 20 G CA 0.011 45.186 45.100 0.124 0.000 0.717 20 G HN 0.749 nan 8.290 nan 0.000 0.501 21 I N 0.780 121.405 120.570 0.091 0.000 2.361 21 I HA -0.103 4.067 4.170 0.001 0.000 0.251 21 I C 2.716 178.844 176.117 0.017 0.000 1.133 21 I CA 2.401 63.734 61.300 0.055 0.000 1.413 21 I CB 0.099 38.133 38.000 0.057 0.000 1.073 21 I HN 0.423 nan 8.210 nan 0.000 0.424 22 T N -1.618 112.940 114.554 0.007 0.000 3.085 22 T HA 0.151 4.501 4.350 0.001 0.000 0.263 22 T C 1.127 175.825 174.700 -0.004 0.000 1.127 22 T CA 0.285 62.376 62.100 -0.015 0.000 1.103 22 T CB -0.869 67.983 68.868 -0.026 0.000 0.921 22 T HN 0.364 nan 8.240 nan 0.000 0.510 23 G N 0.625 109.433 108.800 0.014 0.000 2.651 23 G HA2 0.342 4.303 3.960 0.001 0.000 0.260 23 G HA3 0.342 4.303 3.960 0.001 0.000 0.260 23 G C 0.727 175.639 174.900 0.020 0.000 1.216 23 G CA -0.826 44.289 45.100 0.024 0.000 0.913 23 G HN 0.290 nan 8.290 nan 0.000 0.535 24 R N -0.394 120.123 120.500 0.028 0.000 2.082 24 R HA -0.106 4.234 4.340 0.001 0.000 0.234 24 R C 2.477 178.787 176.300 0.018 0.000 1.136 24 R CA 2.078 58.194 56.100 0.026 0.000 0.935 24 R CB -0.225 30.085 30.300 0.016 0.000 0.842 24 R HN 0.735 nan 8.270 nan 0.000 0.430 25 E N -0.406 119.802 120.200 0.012 0.000 2.072 25 E HA -0.086 4.265 4.350 0.001 0.000 0.190 25 E C 2.201 178.601 176.600 -0.333 0.000 0.982 25 E CA 0.990 57.379 56.400 -0.019 0.000 0.803 25 E CB -0.222 29.575 29.700 0.161 0.000 0.755 25 E HN 0.493 nan 8.360 nan 0.000 0.453 26 G N 1.798 110.405 108.800 -0.323 0.000 2.440 26 G HA2 -0.341 3.620 3.960 0.001 0.000 0.218 26 G HA3 -0.341 3.620 3.960 0.001 0.000 0.218 26 G C 1.831 176.603 174.900 -0.214 0.000 1.154 26 G CA 1.428 46.280 45.100 -0.414 0.000 0.767 26 G HN 0.395 nan 8.290 nan 0.000 0.552 27 S N -0.022 115.644 115.700 -0.057 0.000 2.387 27 S HA -0.004 4.467 4.470 0.001 0.000 0.226 27 S C 2.136 176.768 174.600 0.054 0.000 1.026 27 S CA 1.106 59.344 58.200 0.063 0.000 0.972 27 S CB -0.516 62.741 63.200 0.095 0.000 0.814 27 S HN 0.309 nan 8.310 nan 0.000 0.477 28 F N 3.029 122.878 119.950 -0.168 0.000 2.075 28 F HA -0.115 4.413 4.527 0.001 0.000 0.297 28 F C 2.687 178.248 175.800 -0.398 0.000 1.113 28 F CA 1.996 59.819 58.000 -0.295 0.000 1.218 28 F CB -0.379 38.387 39.000 -0.390 0.000 0.984 28 F HN 0.231 nan 8.300 nan 0.000 0.472 29 H N -0.345 118.690 119.070 -0.058 0.000 2.495 29 H HA 0.102 4.659 4.556 0.001 0.000 0.287 29 H C 2.303 177.555 175.328 -0.127 0.000 1.033 29 H CA 0.939 56.924 56.048 -0.104 0.000 1.307 29 H CB -0.589 29.097 29.762 -0.126 0.000 1.401 29 H HN 0.421 nan 8.280 nan 0.000 0.555 30 A N 1.398 124.183 122.820 -0.060 0.000 1.902 30 A HA -0.177 4.144 4.320 0.001 0.000 0.217 30 A C 2.422 179.956 177.584 -0.083 0.000 1.181 30 A CA 1.615 53.648 52.037 -0.006 0.000 0.623 30 A CB -0.310 18.710 19.000 0.033 0.000 0.818 30 A HN 0.284 nan 8.150 nan 0.000 0.443 31 K N -0.409 119.843 120.400 -0.246 0.000 2.025 31 K HA -0.046 4.275 4.320 0.001 0.000 0.207 31 K C 2.177 178.588 176.600 -0.315 0.000 1.049 31 K CA 1.128 57.171 56.287 -0.406 0.000 0.933 31 K CB -0.315 31.684 32.500 -0.834 0.000 0.714 31 K HN 0.353 nan 8.250 nan 0.000 0.438 32 A N 1.117 123.716 122.820 -0.370 0.000 1.933 32 A HA -0.165 4.155 4.320 0.001 0.000 0.218 32 A C 2.117 179.687 177.584 -0.022 0.000 1.175 32 A CA 1.617 53.519 52.037 -0.225 0.000 0.628 32 A CB -0.439 18.430 19.000 -0.218 0.000 0.814 32 A HN 0.339 nan 8.150 nan 0.000 0.444 33 M N -0.823 118.788 119.600 0.019 0.000 2.132 33 M HA -0.075 4.406 4.480 0.001 0.000 0.263 33 M C 2.131 178.488 176.300 0.094 0.000 1.065 33 M CA 1.235 56.590 55.300 0.091 0.000 1.122 33 M CB -0.437 32.223 32.600 0.100 0.000 1.365 33 M HN 0.390 nan 8.290 nan 0.000 0.411 34 L N -0.055 121.184 121.223 0.026 0.000 2.017 34 L HA -0.231 4.110 4.340 0.001 0.000 0.208 34 L C 2.253 179.132 176.870 0.016 0.000 1.073 34 L CA 1.513 56.361 54.840 0.014 0.000 0.745 34 L CB -0.634 41.412 42.059 -0.022 0.000 0.894 34 L HN 0.338 nan 8.230 nan 0.000 0.432 35 E N -1.132 119.064 120.200 -0.006 0.000 2.265 35 E HA -0.263 4.088 4.350 0.001 0.000 0.196 35 E C 1.826 178.459 176.600 0.055 0.000 0.996 35 E CA 1.100 57.499 56.400 -0.002 0.000 0.832 35 E CB -0.076 29.600 29.700 -0.039 0.000 0.756 35 E HN 0.470 nan 8.360 nan 0.000 0.491 36 Y N 0.013 120.303 120.300 -0.016 0.000 2.475 36 Y HA 0.058 4.609 4.550 0.001 0.000 0.289 36 Y C 1.521 177.427 175.900 0.009 0.000 1.121 36 Y CA 1.330 59.436 58.100 0.010 0.000 1.257 36 Y CB 0.706 39.181 38.460 0.025 0.000 1.026 36 Y HN 0.062 nan 8.280 nan 0.000 0.555 37 G N -0.584 108.233 108.800 0.029 0.000 2.205 37 G HA2 -0.204 3.757 3.960 0.001 0.000 0.180 37 G HA3 -0.204 3.757 3.960 0.001 0.000 0.180 37 G C 0.156 175.084 174.900 0.047 0.000 1.004 37 G CA 0.058 45.143 45.100 -0.026 0.000 0.670 37 G HN 0.268 nan 8.290 nan 0.000 0.496 38 T N 2.674 117.301 114.554 0.121 0.000 2.884 38 T HA 0.426 4.777 4.350 0.001 0.000 0.298 38 T C 0.294 175.031 174.700 0.062 0.000 0.998 38 T CA 0.051 62.215 62.100 0.107 0.000 1.124 38 T CB 1.128 70.074 68.868 0.129 0.000 0.931 38 T HN 0.079 nan 8.240 nan 0.000 0.531 39 K N 3.590 124.018 120.400 0.047 0.000 2.183 39 K HA 0.255 4.575 4.320 0.001 0.000 0.272 39 K C -0.667 175.950 176.600 0.028 0.000 1.113 39 K CA -0.231 56.075 56.287 0.032 0.000 0.949 39 K CB 0.335 32.851 32.500 0.027 0.000 1.365 39 K HN 0.317 nan 8.250 nan 0.000 0.420 40 V N 4.043 123.973 119.914 0.026 0.000 2.353 40 V HA 0.021 4.141 4.120 0.001 0.000 0.264 40 V C 1.468 177.555 176.094 -0.012 0.000 1.049 40 V CA -0.378 61.935 62.300 0.021 0.000 0.896 40 V CB 0.899 32.744 31.823 0.036 0.000 1.025 40 V HN 0.543 nan 8.190 nan 0.000 0.475 41 V N 2.157 122.041 119.914 -0.049 0.000 3.471 41 V HA 0.755 4.876 4.120 0.001 0.000 0.258 41 V C 0.652 176.574 176.094 -0.287 0.000 1.192 41 V CA 0.922 63.131 62.300 -0.152 0.000 1.116 41 V CB 0.064 31.797 31.823 -0.150 0.000 0.792 41 V HN 0.933 nan 8.190 nan 0.000 0.459 42 A N -1.200 121.541 122.820 -0.131 0.000 2.566 42 A HA 0.861 5.182 4.320 0.001 0.000 0.290 42 A C -0.351 177.276 177.584 0.072 0.000 1.071 42 A CA -0.121 51.902 52.037 -0.023 0.000 0.658 42 A CB 0.755 19.754 19.000 -0.001 0.000 1.285 42 A HN 1.253 nan 8.150 nan 0.000 0.427 43 G N -1.182 107.707 108.800 0.148 0.000 2.672 43 G HA2 0.677 4.638 3.960 0.001 0.000 0.292 43 G HA3 0.677 4.638 3.960 0.001 0.000 0.292 43 G C -1.791 173.209 174.900 0.167 0.000 1.375 43 G CA -0.486 44.688 45.100 0.125 0.000 0.890 43 G HN 1.343 nan 8.290 nan 0.000 0.476 44 V N 0.078 120.066 119.914 0.123 0.000 2.709 44 V HA 0.817 4.938 4.120 0.001 0.000 0.308 44 V C -0.438 175.695 176.094 0.063 0.000 1.062 44 V CA -0.546 61.822 62.300 0.114 0.000 0.901 44 V CB 2.212 34.096 31.823 0.102 0.000 1.003 44 V HN 0.872 nan 8.190 nan 0.000 0.425 45 T N 5.638 120.216 114.554 0.040 0.000 3.578 45 T HA 0.300 4.651 4.350 0.001 0.000 0.329 45 T C -2.941 171.751 174.700 -0.013 0.000 0.913 45 T CA -0.887 61.213 62.100 -0.001 0.000 1.029 45 T CB 1.898 70.759 68.868 -0.011 0.000 1.045 45 T HN 0.333 nan 8.240 nan 0.000 0.460 46 P HA 0.233 nan 4.420 nan 0.000 0.260 46 P C 1.123 178.401 177.300 -0.037 0.000 1.172 46 P CA 1.382 64.465 63.100 -0.029 0.000 0.760 46 P CB 0.256 31.924 31.700 -0.053 0.000 0.773 47 G N 2.969 111.757 108.800 -0.020 0.000 2.195 47 G HA2 -0.224 3.737 3.960 0.001 0.000 0.246 47 G HA3 -0.224 3.737 3.960 0.001 0.000 0.246 47 G C 0.901 175.784 174.900 -0.028 0.000 0.984 47 G CA -0.185 44.901 45.100 -0.024 0.000 0.633 47 G HN 0.492 nan 8.290 nan 0.000 0.525 48 K N 1.015 121.397 120.400 -0.030 0.000 2.387 48 K HA 0.293 4.614 4.320 0.001 0.000 0.203 48 K C 1.418 177.984 176.600 -0.057 0.000 1.030 48 K CA 0.341 56.603 56.287 -0.042 0.000 1.099 48 K CB 0.658 33.132 32.500 -0.043 0.000 0.863 48 K HN 0.540 nan 8.250 nan 0.000 0.529 49 G N 0.285 109.059 108.800 -0.042 0.000 2.321 49 G HA2 0.241 4.201 3.960 0.001 0.000 0.237 49 G HA3 0.241 4.201 3.960 0.001 0.000 0.237 49 G C 1.000 175.840 174.900 -0.099 0.000 1.282 49 G CA 0.765 45.824 45.100 -0.068 0.000 0.886 49 G HN 0.323 nan 8.290 nan 0.000 0.528 50 G N 0.604 109.296 108.800 -0.180 0.000 2.217 50 G HA2 -0.186 3.775 3.960 0.001 0.000 0.246 50 G HA3 -0.186 3.775 3.960 0.001 0.000 0.246 50 G C 0.977 175.797 174.900 -0.134 0.000 0.990 50 G CA 1.008 46.022 45.100 -0.144 0.000 0.627 50 G HN 1.905 nan 8.290 nan 0.000 0.522 51 S N -0.477 115.142 115.700 -0.134 0.000 2.632 51 S HA 0.722 5.193 4.470 0.001 0.000 0.267 51 S C -0.050 174.474 174.600 -0.126 0.000 1.193 51 S CA 0.451 58.585 58.200 -0.109 0.000 1.003 51 S CB 2.153 65.300 63.200 -0.089 0.000 1.073 51 S HN 1.006 nan 8.310 nan 0.000 0.553 52 E N -1.024 119.113 120.200 -0.105 0.000 2.335 52 E HA 0.524 4.875 4.350 0.001 0.000 0.280 52 E C -2.222 174.311 176.600 -0.111 0.000 0.918 52 E CA -0.810 55.530 56.400 -0.099 0.000 0.765 52 E CB 2.032 31.685 29.700 -0.079 0.000 1.218 52 E HN 0.490 nan 8.360 nan 0.000 0.425 53 V N 5.235 125.086 119.914 -0.105 0.000 2.407 53 V HA 0.300 4.421 4.120 0.001 0.000 0.291 53 V C -0.133 175.896 176.094 -0.108 0.000 1.018 53 V CA -0.568 61.627 62.300 -0.175 0.000 0.842 53 V CB 1.299 33.055 31.823 -0.112 0.000 0.996 53 V HN 0.888 nan 8.190 nan 0.000 0.426 54 H N 3.755 122.801 119.070 -0.041 0.000 2.690 54 H HA -0.243 4.313 4.556 0.001 0.000 0.309 54 H C 1.542 176.849 175.328 -0.034 0.000 1.138 54 H CA 1.345 57.367 56.048 -0.043 0.000 1.142 54 H CB -1.126 28.601 29.762 -0.058 0.000 1.410 54 H HN 1.407 nan 8.280 nan 0.000 0.409 55 G N -1.740 107.077 108.800 0.028 0.000 2.225 55 G HA2 -0.326 3.634 3.960 0.001 0.000 0.254 55 G HA3 -0.326 3.634 3.960 0.001 0.000 0.254 55 G C 0.327 175.233 174.900 0.011 0.000 0.988 55 G CA 0.171 45.282 45.100 0.019 0.000 0.625 55 G HN 0.480 nan 8.290 nan 0.000 0.527 56 V N 3.752 123.673 119.914 0.012 0.000 2.461 56 V HA 0.448 4.569 4.120 0.001 0.000 0.275 56 V C -1.250 174.826 176.094 -0.029 0.000 1.047 56 V CA -1.290 61.010 62.300 -0.001 0.000 0.955 56 V CB 1.357 33.190 31.823 0.017 0.000 0.988 56 V HN 0.267 nan 8.190 nan 0.000 0.471 57 P HA 0.194 nan 4.420 nan 0.000 0.276 57 P C -0.741 176.441 177.300 -0.197 0.000 1.230 57 P CA 0.008 63.039 63.100 -0.114 0.000 0.776 57 P CB 1.302 32.994 31.700 -0.013 0.000 0.888 58 V N 4.982 124.700 119.914 -0.327 0.000 2.483 58 V HA 0.359 4.480 4.120 0.001 0.000 0.295 58 V C -0.255 175.545 176.094 -0.490 0.000 1.035 58 V CA -0.343 61.807 62.300 -0.250 0.000 0.896 58 V CB 0.652 32.396 31.823 -0.131 0.000 0.986 58 V HN 0.438 nan 8.190 nan 0.000 0.447 59 Y N 0.866 121.180 120.300 0.023 0.000 2.524 59 Y HA 0.406 4.957 4.550 0.001 0.000 0.344 59 Y C 1.049 176.958 175.900 0.015 0.000 1.012 59 Y CA -0.967 57.149 58.100 0.027 0.000 1.068 59 Y CB 1.566 40.053 38.460 0.045 0.000 1.249 59 Y HN 0.560 nan 8.280 nan 0.000 0.468 60 D N 0.341 120.836 120.400 0.158 0.000 2.312 60 D HA -0.024 4.616 4.640 0.001 0.000 0.211 60 D C 0.129 176.480 176.300 0.085 0.000 0.964 60 D CA 0.978 55.029 54.000 0.084 0.000 0.877 60 D CB 0.279 41.113 40.800 0.057 0.000 0.924 60 D HN 0.424 nan 8.370 nan 0.000 0.515 61 S N -1.900 113.871 115.700 0.119 0.000 2.570 61 S HA 0.283 4.753 4.470 0.001 0.000 0.270 61 S C 0.751 175.391 174.600 0.065 0.000 1.149 61 S CA -0.811 57.435 58.200 0.076 0.000 0.837 61 S CB 1.730 64.962 63.200 0.054 0.000 1.124 61 S HN -0.210 nan 8.310 nan 0.000 0.465 62 V N 2.148 122.086 119.914 0.040 0.000 2.343 62 V HA -0.140 3.981 4.120 0.001 0.000 0.247 62 V C 2.782 178.863 176.094 -0.021 0.000 1.051 62 V CA 2.334 64.643 62.300 0.015 0.000 1.036 62 V CB -0.960 30.875 31.823 0.020 0.000 0.654 62 V HN 1.028 nan 8.190 nan 0.000 0.451 63 K N 0.332 120.728 120.400 -0.006 0.000 2.020 63 K HA -0.287 4.034 4.320 0.001 0.000 0.212 63 K C 2.109 178.674 176.600 -0.059 0.000 1.050 63 K CA 2.358 58.633 56.287 -0.019 0.000 0.929 63 K CB -0.195 32.307 32.500 0.003 0.000 0.714 63 K HN 0.597 nan 8.250 nan 0.000 0.443 64 E N -0.130 120.038 120.200 -0.052 0.000 2.110 64 E HA -0.174 4.176 4.350 0.001 0.000 0.193 64 E C 1.991 178.348 176.600 -0.404 0.000 0.988 64 E CA 0.968 57.311 56.400 -0.095 0.000 0.804 64 E CB -0.136 29.604 29.700 0.067 0.000 0.745 64 E HN 0.459 nan 8.360 nan 0.000 0.458 65 A N 1.323 123.835 122.820 -0.512 0.000 1.883 65 A HA -0.182 4.139 4.320 0.001 0.000 0.217 65 A C 2.202 179.555 177.584 -0.386 0.000 1.186 65 A CA 1.166 52.700 52.037 -0.840 0.000 0.624 65 A CB -0.709 18.108 19.000 -0.304 0.000 0.822 65 A HN 0.153 nan 8.150 nan 0.000 0.444 66 L N -0.891 120.217 121.223 -0.192 0.000 2.131 66 L HA -0.193 4.148 4.340 0.001 0.000 0.210 66 L C 3.087 179.894 176.870 -0.105 0.000 1.092 66 L CA 0.889 55.673 54.840 -0.094 0.000 0.759 66 L CB -0.515 41.511 42.059 -0.054 0.000 0.903 66 L HN 0.474 nan 8.230 nan 0.000 0.435 67 A N -0.168 122.571 122.820 -0.135 0.000 1.902 67 A HA -0.268 4.052 4.320 0.001 0.000 0.217 67 A C 2.211 179.708 177.584 -0.145 0.000 1.181 67 A CA 2.014 53.986 52.037 -0.108 0.000 0.623 67 A CB -0.397 18.552 19.000 -0.085 0.000 0.818 67 A HN 0.451 nan 8.150 nan 0.000 0.443 68 E N -1.472 118.588 120.200 -0.234 0.000 2.385 68 E HA -0.041 4.310 4.350 0.001 0.000 0.194 68 E C -0.309 175.919 176.600 -0.620 0.000 1.013 68 E CA 0.172 56.364 56.400 -0.345 0.000 0.866 68 E CB 0.126 29.662 29.700 -0.274 0.000 0.832 68 E HN 0.701 nan 8.360 nan 0.000 0.500 69 H N -0.424 118.578 119.070 -0.113 0.000 2.490 69 H HA 0.132 4.689 4.556 0.001 0.000 0.230 69 H C -2.142 173.152 175.328 -0.057 0.000 1.417 69 H CA -1.372 54.639 56.048 -0.061 0.000 1.449 69 H CB 1.283 31.015 29.762 -0.050 0.000 1.649 69 H HN 0.176 nan 8.280 nan 0.000 0.519 70 P HA -0.142 nan 4.420 nan 0.000 0.228 70 P C 1.256 178.569 177.300 0.022 0.000 1.151 70 P CA 0.899 64.002 63.100 0.005 0.000 0.770 70 P CB 0.407 32.099 31.700 -0.014 0.000 0.786 71 E N 0.526 120.753 120.200 0.044 0.000 2.482 71 E HA -0.053 4.297 4.350 0.001 0.000 0.196 71 E C 0.805 177.424 176.600 0.033 0.000 1.047 71 E CA -0.128 56.294 56.400 0.037 0.000 0.869 71 E CB -0.843 28.885 29.700 0.046 0.000 0.836 71 E HN 0.307 nan 8.360 nan 0.000 0.520 72 I N 3.394 123.986 120.570 0.037 0.000 2.741 72 I HA -0.165 4.005 4.170 0.001 0.000 0.288 72 I C 0.747 176.871 176.117 0.012 0.000 1.192 72 I CA 0.515 61.829 61.300 0.023 0.000 1.426 72 I CB 0.141 38.152 38.000 0.017 0.000 1.367 72 I HN 0.156 nan 8.210 nan 0.000 0.563 73 N N 2.137 120.842 118.700 0.009 0.000 2.118 73 N HA 0.099 4.840 4.740 0.001 0.000 0.226 73 N C -0.420 175.090 175.510 -0.001 0.000 1.305 73 N CA -0.292 52.760 53.050 0.003 0.000 0.890 73 N CB 0.919 39.407 38.487 0.003 0.000 1.118 73 N HN 0.400 nan 8.380 nan 0.000 0.511 74 T N -0.360 114.196 114.554 0.003 0.000 2.952 74 T HA 0.577 4.928 4.350 0.001 0.000 0.305 74 T C -1.503 173.198 174.700 0.003 0.000 1.064 74 T CA -0.670 61.430 62.100 -0.001 0.000 1.008 74 T CB 2.132 71.001 68.868 0.002 0.000 1.078 74 T HN 0.025 nan 8.240 nan 0.000 0.459 75 S N 1.920 117.615 115.700 -0.008 0.000 2.526 75 S HA 0.831 5.301 4.470 0.001 0.000 0.293 75 S C -1.196 173.388 174.600 -0.026 0.000 1.092 75 S CA -0.766 57.431 58.200 -0.005 0.000 0.980 75 S CB 0.852 64.044 63.200 -0.014 0.000 1.048 75 S HN 0.719 nan 8.310 nan 0.000 0.483 76 I N 4.294 124.858 120.570 -0.011 0.000 2.498 76 I HA 0.613 4.784 4.170 0.001 0.000 0.290 76 I C -1.400 174.645 176.117 -0.121 0.000 1.032 76 I CA -0.781 60.466 61.300 -0.088 0.000 1.073 76 I CB 1.674 39.657 38.000 -0.030 0.000 1.251 76 I HN 0.431 nan 8.210 nan 0.000 0.426 77 V N 8.030 127.783 119.914 -0.268 0.000 2.350 77 V HA 0.324 4.445 4.120 0.001 0.000 0.276 77 V C -0.527 175.348 176.094 -0.365 0.000 1.028 77 V CA -0.111 62.061 62.300 -0.212 0.000 0.860 77 V CB 0.879 32.595 31.823 -0.179 0.000 0.990 77 V HN 0.558 nan 8.190 nan 0.000 0.453 78 F N 3.781 123.746 119.950 0.025 0.000 2.739 78 F HA 0.474 5.002 4.527 0.001 0.000 0.345 78 F C 0.048 175.878 175.800 0.051 0.000 1.373 78 F CA -0.341 57.687 58.000 0.046 0.000 1.160 78 F CB 1.175 40.223 39.000 0.079 0.000 1.137 78 F HN 0.236 nan 8.300 nan 0.000 0.524 79 V N 2.769 122.771 119.914 0.147 0.000 2.628 79 V HA 0.464 4.585 4.120 0.001 0.000 0.306 79 V C -1.928 174.257 176.094 0.151 0.000 1.045 79 V CA -2.150 60.236 62.300 0.144 0.000 0.905 79 V CB 2.265 34.157 31.823 0.116 0.000 0.997 79 V HN 0.093 nan 8.190 nan 0.000 0.436 80 P HA 0.036 nan 4.420 nan 0.000 0.267 80 P C 0.640 178.033 177.300 0.154 0.000 1.200 80 P CA 0.239 63.448 63.100 0.181 0.000 0.772 80 P CB 0.833 32.675 31.700 0.236 0.000 0.855 81 A N 4.761 127.632 122.820 0.085 0.000 1.915 81 A HA -0.185 4.136 4.320 0.001 0.000 0.220 81 A C -0.365 177.217 177.584 -0.004 0.000 1.198 81 A CA 2.201 54.266 52.037 0.046 0.000 0.647 81 A CB -2.602 16.418 19.000 0.032 0.000 0.825 81 A HN 0.477 nan 8.150 nan 0.000 0.456 82 P HA -0.111 nan 4.420 nan 0.000 0.219 82 P C 0.656 177.703 177.300 -0.422 0.000 1.146 82 P CA 1.058 63.974 63.100 -0.308 0.000 0.808 82 P CB -0.114 31.289 31.700 -0.495 0.000 0.779 83 F N -1.850 118.119 119.950 0.031 0.000 2.721 83 F HA 0.354 4.881 4.527 0.001 0.000 0.301 83 F C 2.202 178.001 175.800 -0.001 0.000 1.096 83 F CA 0.030 58.044 58.000 0.023 0.000 1.308 83 F CB -1.006 38.008 39.000 0.024 0.000 1.086 83 F HN -0.157 nan 8.300 nan 0.000 0.587 84 A N 1.156 124.043 122.820 0.111 0.000 1.883 84 A HA -0.106 4.215 4.320 0.001 0.000 0.217 84 A C -0.183 177.315 177.584 -0.144 0.000 1.186 84 A CA 1.660 53.692 52.037 -0.009 0.000 0.624 84 A CB -1.813 17.175 19.000 -0.020 0.000 0.822 84 A HN 0.180 nan 8.150 nan 0.000 0.444 85 P HA -0.134 nan 4.420 nan 0.000 0.215 85 P C 0.534 177.820 177.300 -0.022 0.000 1.157 85 P CA 1.584 64.613 63.100 -0.118 0.000 0.868 85 P CB -0.101 31.735 31.700 0.227 0.000 0.788 86 D N -1.031 119.455 120.400 0.143 0.000 2.123 86 D HA -0.135 4.505 4.640 0.001 0.000 0.196 86 D C 2.003 178.364 176.300 0.102 0.000 0.992 86 D CA 1.509 55.632 54.000 0.206 0.000 0.833 86 D CB -0.822 40.090 40.800 0.187 0.000 0.954 86 D HN 0.013 nan 8.370 nan 0.000 0.455 87 A N 0.092 122.924 122.820 0.021 0.000 1.933 87 A HA -0.142 4.179 4.320 0.001 0.000 0.218 87 A C 2.441 179.960 177.584 -0.108 0.000 1.175 87 A CA 1.243 53.266 52.037 -0.023 0.000 0.628 87 A CB -0.675 18.308 19.000 -0.028 0.000 0.814 87 A HN 0.161 nan 8.150 nan 0.000 0.444 88 V N -1.465 118.277 119.914 -0.286 0.000 2.358 88 V HA -0.265 3.856 4.120 0.001 0.000 0.246 88 V C 2.364 178.308 176.094 -0.250 0.000 1.047 88 V CA 1.903 63.952 62.300 -0.417 0.000 1.035 88 V CB -1.090 30.166 31.823 -0.946 0.000 0.658 88 V HN 0.645 nan 8.190 nan 0.000 0.452 89 Y N 0.561 120.817 120.300 -0.075 0.000 2.181 89 Y HA -0.197 4.354 4.550 0.001 0.000 0.288 89 Y C 2.626 178.546 175.900 0.032 0.000 1.146 89 Y CA 1.699 59.796 58.100 -0.004 0.000 1.164 89 Y CB -0.429 37.974 38.460 -0.096 0.000 0.982 89 Y HN 0.307 nan 8.280 nan 0.000 0.515 90 E N 0.026 120.315 120.200 0.148 0.000 2.077 90 E HA -0.229 4.121 4.350 0.001 0.000 0.193 90 E C 2.330 178.974 176.600 0.072 0.000 0.989 90 E CA 1.055 57.514 56.400 0.098 0.000 0.800 90 E CB -0.152 29.589 29.700 0.068 0.000 0.746 90 E HN 0.418 nan 8.360 nan 0.000 0.452 91 A N 0.450 123.292 122.820 0.038 0.000 1.855 91 A HA -0.129 4.192 4.320 0.001 0.000 0.215 91 A C 2.422 180.030 177.584 0.041 0.000 1.191 91 A CA 1.463 53.512 52.037 0.020 0.000 0.613 91 A CB -0.791 18.198 19.000 -0.019 0.000 0.829 91 A HN 0.210 nan 8.150 nan 0.000 0.442 92 V N 0.881 120.834 119.914 0.065 0.000 2.287 92 V HA -0.267 3.853 4.120 0.001 0.000 0.248 92 V C 2.070 178.234 176.094 0.117 0.000 1.053 92 V CA 2.390 64.745 62.300 0.092 0.000 1.027 92 V CB -0.899 31.022 31.823 0.164 0.000 0.646 92 V HN 0.489 nan 8.190 nan 0.000 0.447 93 D N 0.131 120.644 120.400 0.189 0.000 2.309 93 D HA -0.061 4.580 4.640 0.001 0.000 0.212 93 D C 1.883 178.236 176.300 0.088 0.000 0.968 93 D CA 1.333 55.432 54.000 0.165 0.000 0.882 93 D CB -0.098 40.813 40.800 0.185 0.000 0.918 93 D HN 0.494 nan 8.370 nan 0.000 0.503 94 A N -0.698 122.161 122.820 0.065 0.000 2.251 94 A HA 0.443 4.764 4.320 0.001 0.000 0.209 94 A C 1.781 179.379 177.584 0.022 0.000 1.187 94 A CA 0.963 53.021 52.037 0.036 0.000 0.823 94 A CB 0.092 19.107 19.000 0.025 0.000 0.846 94 A HN 0.219 nan 8.150 nan 0.000 0.486 95 G N -0.792 108.023 108.800 0.024 0.000 2.176 95 G HA2 -0.196 3.765 3.960 0.001 0.000 0.232 95 G HA3 -0.196 3.765 3.960 0.001 0.000 0.232 95 G C 0.146 175.048 174.900 0.002 0.000 0.986 95 G CA 0.030 45.136 45.100 0.009 0.000 0.643 95 G HN 0.427 nan 8.290 nan 0.000 0.522 96 I N 1.341 121.914 120.570 0.005 0.000 2.598 96 I HA 0.133 4.304 4.170 0.001 0.000 0.284 96 I C 1.770 177.882 176.117 -0.009 0.000 1.140 96 I CA -0.389 60.910 61.300 -0.002 0.000 1.420 96 I CB 0.688 38.687 38.000 -0.002 0.000 1.387 96 I HN 0.027 nan 8.210 nan 0.000 0.553 97 R N 4.702 125.194 120.500 -0.013 0.000 2.254 97 R HA 0.225 4.565 4.340 0.001 0.000 0.195 97 R C -0.270 176.016 176.300 -0.023 0.000 0.957 97 R CA 0.225 56.313 56.100 -0.019 0.000 1.024 97 R CB -0.192 30.096 30.300 -0.020 0.000 0.952 97 R HN 0.401 nan 8.270 nan 0.000 0.484 98 L N 0.668 121.877 121.223 -0.022 0.000 2.404 98 L HA 0.404 4.745 4.340 0.001 0.000 0.272 98 L C -1.324 175.527 176.870 -0.032 0.000 0.980 98 L CA -0.828 53.996 54.840 -0.027 0.000 0.836 98 L CB 2.275 44.318 42.059 -0.027 0.000 1.238 98 L HN -0.281 nan 8.230 nan 0.000 0.408 99 V N 5.823 125.713 119.914 -0.040 0.000 2.407 99 V HA 0.479 4.600 4.120 0.001 0.000 0.291 99 V C -0.371 175.680 176.094 -0.071 0.000 1.018 99 V CA -0.755 61.509 62.300 -0.059 0.000 0.842 99 V CB 1.836 33.613 31.823 -0.076 0.000 0.996 99 V HN 0.469 nan 8.190 nan 0.000 0.426 100 V N 5.828 125.688 119.914 -0.089 0.000 2.406 100 V HA 0.361 4.481 4.120 0.001 0.000 0.272 100 V C 0.018 176.010 176.094 -0.169 0.000 1.043 100 V CA -0.419 61.814 62.300 -0.112 0.000 0.915 100 V CB 1.651 33.405 31.823 -0.115 0.000 0.988 100 V HN 0.619 nan 8.190 nan 0.000 0.466 101 V N 6.583 126.410 119.914 -0.146 0.000 2.313 101 V HA 0.317 4.438 4.120 0.001 0.000 0.278 101 V C 0.908 176.897 176.094 -0.175 0.000 1.017 101 V CA -0.279 61.919 62.300 -0.170 0.000 0.823 101 V CB 1.274 33.036 31.823 -0.101 0.000 1.010 101 V HN 0.682 nan 8.190 nan 0.000 0.443 102 I N 1.869 122.265 120.570 -0.290 0.000 2.480 102 I HA -0.019 4.152 4.170 0.001 0.000 0.251 102 I C 1.487 177.527 176.117 -0.129 0.000 1.124 102 I CA 0.726 61.873 61.300 -0.255 0.000 1.444 102 I CB -0.819 36.903 38.000 -0.464 0.000 1.098 102 I HN 0.528 nan 8.210 nan 0.000 0.428 103 T N 3.812 118.299 114.554 -0.112 0.000 2.777 103 T HA -0.107 4.244 4.350 0.001 0.000 0.273 103 T C 0.479 175.178 174.700 -0.002 0.000 1.016 103 T CA 0.491 62.575 62.100 -0.026 0.000 1.156 103 T CB 0.109 68.971 68.868 -0.010 0.000 1.019 103 T HN 0.418 nan 8.240 nan 0.000 0.503 104 E N 1.663 121.871 120.200 0.013 0.000 2.222 104 E HA 0.526 4.877 4.350 0.001 0.000 0.267 104 E C 0.937 177.550 176.600 0.022 0.000 0.963 104 E CA -0.439 55.968 56.400 0.012 0.000 0.837 104 E CB 1.017 30.720 29.700 0.006 0.000 1.183 104 E HN 0.728 nan 8.360 nan 0.000 0.403 105 G N 2.317 111.126 108.800 0.016 0.000 2.143 105 G HA2 -0.236 3.725 3.960 0.001 0.000 0.249 105 G HA3 -0.236 3.725 3.960 0.001 0.000 0.249 105 G C 0.104 175.019 174.900 0.025 0.000 0.981 105 G CA 0.211 45.322 45.100 0.018 0.000 0.665 105 G HN 0.482 nan 8.290 nan 0.000 0.528 106 I N 1.772 122.366 120.570 0.039 0.000 2.496 106 I HA 0.245 4.416 4.170 0.001 0.000 0.285 106 I C -1.562 174.576 176.117 0.036 0.000 1.080 106 I CA -2.014 59.322 61.300 0.061 0.000 1.404 106 I CB 0.813 38.891 38.000 0.130 0.000 1.403 106 I HN -0.123 nan 8.210 nan 0.000 0.539 107 P HA -0.033 nan 4.420 nan 0.000 0.264 107 P C 1.006 178.307 177.300 0.001 0.000 1.183 107 P CA -0.063 63.056 63.100 0.031 0.000 0.763 107 P CB 0.599 32.332 31.700 0.055 0.000 0.807 108 V N 2.725 122.612 119.914 -0.045 0.000 2.324 108 V HA -0.310 3.811 4.120 0.001 0.000 0.250 108 V C 1.821 177.807 176.094 -0.179 0.000 1.060 108 V CA 2.048 64.265 62.300 -0.138 0.000 1.042 108 V CB -1.412 30.296 31.823 -0.191 0.000 0.650 108 V HN 0.689 nan 8.190 nan 0.000 0.450 109 H N -0.255 118.780 119.070 -0.059 0.000 2.387 109 H HA -0.135 4.421 4.556 0.001 0.000 0.299 109 H C 2.241 177.533 175.328 -0.061 0.000 1.090 109 H CA 1.686 57.702 56.048 -0.054 0.000 1.332 109 H CB -0.089 29.657 29.762 -0.028 0.000 1.386 109 H HN 0.436 nan 8.280 nan 0.000 0.516 110 D N -0.563 119.883 120.400 0.076 0.000 2.144 110 D HA -0.105 4.536 4.640 0.001 0.000 0.200 110 D C 1.976 178.201 176.300 -0.125 0.000 0.978 110 D CA 1.399 55.447 54.000 0.079 0.000 0.833 110 D CB -0.315 40.572 40.800 0.145 0.000 0.961 110 D HN 0.354 nan 8.370 nan 0.000 0.470 111 T N 1.435 115.783 114.554 -0.343 0.000 2.777 111 T HA -0.112 4.239 4.350 0.001 0.000 0.266 111 T C 1.833 176.037 174.700 -0.828 0.000 1.040 111 T CA 0.629 62.129 62.100 -1.000 0.000 1.141 111 T CB -0.088 68.456 68.868 -0.539 0.000 0.868 111 T HN 0.100 nan 8.240 nan 0.000 0.444 112 M N 1.324 120.691 119.600 -0.389 0.000 2.108 112 M HA -0.107 4.373 4.480 0.001 0.000 0.261 112 M C 2.164 178.363 176.300 -0.170 0.000 1.066 112 M CA 1.686 56.840 55.300 -0.243 0.000 1.107 112 M CB -0.566 31.945 32.600 -0.149 0.000 1.356 112 M HN 0.143 nan 8.290 nan 0.000 0.406 113 R N -0.321 120.122 120.500 -0.095 0.000 2.073 113 R HA -0.161 4.180 4.340 0.001 0.000 0.234 113 R C 2.220 178.618 176.300 0.163 0.000 1.134 113 R CA 2.151 58.294 56.100 0.072 0.000 0.952 113 R CB -0.708 29.689 30.300 0.163 0.000 0.850 113 R HN 0.656 nan 8.270 nan 0.000 0.433 114 F N -1.362 118.624 119.950 0.059 0.000 2.558 114 F HA 0.053 4.581 4.527 0.001 0.000 0.298 114 F C 1.709 177.489 175.800 -0.035 0.000 1.119 114 F CA 0.116 58.040 58.000 -0.127 0.000 1.451 114 F CB -0.335 38.329 39.000 -0.561 0.000 1.091 114 F HN -0.289 nan 8.300 nan 0.000 0.563 115 V N 1.392 121.239 119.914 -0.111 0.000 2.488 115 V HA -0.203 3.917 4.120 0.001 0.000 0.246 115 V C 2.058 178.173 176.094 0.035 0.000 1.046 115 V CA 1.791 64.077 62.300 -0.023 0.000 1.053 115 V CB -0.714 30.999 31.823 -0.183 0.000 0.679 115 V HN 0.329 nan 8.190 nan 0.000 0.458 116 N N -0.504 118.219 118.700 0.039 0.000 2.188 116 N HA -0.170 4.571 4.740 0.001 0.000 0.184 116 N C 1.713 177.303 175.510 0.133 0.000 1.018 116 N CA 1.433 54.523 53.050 0.067 0.000 0.858 116 N CB -0.464 38.064 38.487 0.067 0.000 0.989 116 N HN 0.598 nan 8.380 nan 0.000 0.426 117 Y N 1.577 121.936 120.300 0.099 0.000 2.145 117 Y HA -0.110 4.441 4.550 0.000 0.000 0.286 117 Y C 2.251 178.210 175.900 0.098 0.000 1.145 117 Y CA 1.598 59.784 58.100 0.144 0.000 1.148 117 Y CB -0.571 38.073 38.460 0.305 0.000 0.981 117 Y HN 0.072 nan 8.280 nan 0.000 0.507 118 A N 0.460 123.348 122.820 0.114 0.000 1.908 118 A HA -0.229 4.092 4.320 0.001 0.000 0.218 118 A C 2.405 179.955 177.584 -0.055 0.000 1.181 118 A CA 1.897 53.936 52.037 0.004 0.000 0.627 118 A CB -0.830 18.214 19.000 0.074 0.000 0.818 118 A HN 0.530 nan 8.150 nan 0.000 0.445 119 R N -0.466 120.020 120.500 -0.023 0.000 2.096 119 R HA -0.197 4.144 4.340 0.001 0.000 0.235 119 R C 2.486 178.749 176.300 -0.062 0.000 1.127 119 R CA 1.728 57.807 56.100 -0.035 0.000 0.968 119 R CB -0.289 30.000 30.300 -0.018 0.000 0.861 119 R HN 0.788 nan 8.270 nan 0.000 0.440 120 Q N 0.246 119.996 119.800 -0.084 0.000 2.124 120 Q HA -0.149 4.191 4.340 0.001 0.000 0.202 120 Q C 0.900 176.806 176.000 -0.157 0.000 0.977 120 Q CA 1.332 57.071 55.803 -0.107 0.000 0.850 120 Q CB 0.228 28.903 28.738 -0.104 0.000 0.901 120 Q HN 0.069 nan 8.270 nan 0.000 0.429 121 K N -0.681 119.576 120.400 -0.237 0.000 2.404 121 K HA 0.128 4.448 4.320 0.001 0.000 0.194 121 K C 0.846 177.375 176.600 -0.118 0.000 1.023 121 K CA 0.741 56.900 56.287 -0.214 0.000 1.094 121 K CB 0.728 33.032 32.500 -0.328 0.000 0.841 121 K HN 0.442 nan 8.250 nan 0.000 0.523 122 G N 1.090 109.836 108.800 -0.090 0.000 2.136 122 G HA2 -0.264 3.697 3.960 0.001 0.000 0.242 122 G HA3 -0.264 3.697 3.960 0.001 0.000 0.242 122 G C 0.174 175.044 174.900 -0.049 0.000 0.989 122 G CA 0.281 45.346 45.100 -0.058 0.000 0.682 122 G HN 0.514 nan 8.290 nan 0.000 0.522 123 A N -0.467 122.322 122.820 -0.052 0.000 2.306 123 A HA 0.876 5.197 4.320 0.001 0.000 0.330 123 A C 0.350 177.918 177.584 -0.026 0.000 1.146 123 A CA 0.374 52.390 52.037 -0.035 0.000 0.827 123 A CB 1.154 20.137 19.000 -0.028 0.000 1.178 123 A HN 0.664 nan 8.150 nan 0.000 0.490 124 T N 2.703 117.242 114.554 -0.025 0.000 2.794 124 T HA 0.502 4.853 4.350 0.001 0.000 0.280 124 T C -0.306 174.384 174.700 -0.017 0.000 0.987 124 T CA -0.119 61.967 62.100 -0.024 0.000 0.993 124 T CB 0.451 69.299 68.868 -0.034 0.000 0.939 124 T HN 0.385 nan 8.240 nan 0.000 0.449 125 I N 3.900 124.467 120.570 -0.005 0.000 2.404 125 I HA 0.456 4.627 4.170 0.001 0.000 0.293 125 I C -0.091 176.021 176.117 -0.009 0.000 0.992 125 I CA -0.863 60.443 61.300 0.010 0.000 1.149 125 I CB 1.592 39.639 38.000 0.078 0.000 1.315 125 I HN 0.590 nan 8.210 nan 0.000 0.446 126 I N 5.124 125.681 120.570 -0.023 0.000 2.382 126 I HA 0.635 4.805 4.170 0.001 0.000 0.285 126 I C 0.572 176.668 176.117 -0.035 0.000 1.007 126 I CA -0.018 61.261 61.300 -0.036 0.000 1.142 126 I CB 1.452 39.427 38.000 -0.043 0.000 1.289 126 I HN 0.839 nan 8.210 nan 0.000 0.453 127 G N 7.980 116.760 108.800 -0.033 0.000 2.306 127 G HA2 -0.072 3.889 3.960 0.001 0.000 0.262 127 G HA3 -0.072 3.889 3.960 0.001 0.000 0.262 127 G C -3.211 171.693 174.900 0.008 0.000 1.263 127 G CA -0.878 44.207 45.100 -0.025 0.000 1.088 127 G HN 0.375 nan 8.290 nan 0.000 0.489 128 P HA 0.279 nan 4.420 nan 0.000 0.297 128 P C 0.280 177.573 177.300 -0.012 0.000 1.303 128 P CA 0.462 63.586 63.100 0.040 0.000 0.753 128 P CB 0.277 32.054 31.700 0.128 0.000 1.281 129 N N -2.010 116.679 118.700 -0.018 0.000 2.688 129 N HA -0.171 4.570 4.740 0.001 0.000 0.258 129 N C -0.834 174.651 175.510 -0.042 0.000 1.016 129 N CA 0.655 53.688 53.050 -0.028 0.000 0.747 129 N CB -1.766 36.707 38.487 -0.023 0.000 0.895 129 N HN 0.739 nan 8.380 nan 0.000 0.543 130 C N -1.691 117.578 119.300 -0.052 0.000 3.236 130 C HA 0.839 5.300 4.460 0.001 0.000 0.312 130 C C -1.866 173.096 174.990 -0.048 0.000 1.374 130 C CA -0.966 58.023 59.018 -0.048 0.000 1.455 130 C CB 1.736 29.447 27.740 -0.049 0.000 1.834 130 C HN 0.303 nan 8.230 nan 0.000 0.460 131 P HA 0.331 nan 4.420 nan 0.000 0.267 131 P C 0.800 178.106 177.300 0.010 0.000 1.289 131 P CA 1.495 64.613 63.100 0.030 0.000 0.866 131 P CB 0.359 32.142 31.700 0.138 0.000 1.309 132 G N 0.434 109.219 108.800 -0.025 0.000 2.545 132 G HA2 0.161 4.122 3.960 0.001 0.000 0.216 132 G HA3 0.161 4.122 3.960 0.001 0.000 0.216 132 G C -1.003 173.880 174.900 -0.028 0.000 1.314 132 G CA -0.370 44.704 45.100 -0.043 0.000 0.906 132 G HN 0.484 nan 8.290 nan 0.000 0.563 133 A N -0.877 121.914 122.820 -0.048 0.000 2.498 133 A HA 0.915 5.236 4.320 0.001 0.000 0.298 133 A C -0.644 176.867 177.584 -0.121 0.000 1.075 133 A CA 0.186 52.187 52.037 -0.059 0.000 0.714 133 A CB 1.822 20.808 19.000 -0.023 0.000 1.299 133 A HN 2.189 nan 8.150 nan 0.000 0.407 134 I N 0.477 120.938 120.570 -0.182 0.000 2.692 134 I HA 0.523 4.694 4.170 0.001 0.000 0.293 134 I C -1.196 174.819 176.117 -0.170 0.000 1.200 134 I CA -0.129 61.017 61.300 -0.257 0.000 1.036 134 I CB 2.417 40.068 38.000 -0.581 0.000 1.258 134 I HN 0.538 nan 8.210 nan 0.000 0.421 135 T N 7.942 122.463 114.554 -0.056 0.000 2.963 135 T HA 0.386 4.737 4.350 0.001 0.000 0.343 135 T C -2.588 172.156 174.700 0.074 0.000 1.146 135 T CA -1.064 61.049 62.100 0.021 0.000 1.016 135 T CB 0.879 69.781 68.868 0.056 0.000 1.046 135 T HN 0.335 nan 8.240 nan 0.000 0.496 136 P HA 0.091 nan 4.420 nan 0.000 0.259 136 P C 1.153 178.552 177.300 0.166 0.000 1.163 136 P CA 1.250 64.457 63.100 0.178 0.000 0.760 136 P CB 0.246 32.047 31.700 0.168 0.000 0.762 137 G N 2.365 111.275 108.800 0.183 0.000 2.234 137 G HA2 -0.276 3.684 3.960 0.001 0.000 0.260 137 G HA3 -0.276 3.684 3.960 0.001 0.000 0.260 137 G C 0.942 175.837 174.900 -0.008 0.000 0.987 137 G CA 0.167 45.280 45.100 0.021 0.000 0.625 137 G HN 0.502 nan 8.290 nan 0.000 0.532 138 Q N -0.767 119.078 119.800 0.076 0.000 2.622 138 Q HA 0.666 5.006 4.340 0.001 0.000 0.208 138 Q C 1.039 177.102 176.000 0.105 0.000 0.911 138 Q CA 1.460 57.298 55.803 0.058 0.000 0.893 138 Q CB 0.543 29.317 28.738 0.060 0.000 1.124 138 Q HN 1.437 nan 8.270 nan 0.000 0.634 139 A N 0.511 123.446 122.820 0.192 0.000 2.612 139 A HA 0.637 4.957 4.320 0.001 0.000 0.293 139 A C -1.617 176.070 177.584 0.171 0.000 1.075 139 A CA -0.561 51.604 52.037 0.213 0.000 0.680 139 A CB 1.852 20.915 19.000 0.105 0.000 1.279 139 A HN 0.032 nan 8.150 nan 0.000 0.411 140 K N 1.107 121.579 120.400 0.121 0.000 2.507 140 K HA 0.643 4.963 4.320 0.001 0.000 0.252 140 K C -1.874 174.720 176.600 -0.011 0.000 0.943 140 K CA -0.456 55.786 56.287 -0.074 0.000 0.808 140 K CB 1.950 34.237 32.500 -0.355 0.000 1.142 140 K HN 0.475 nan 8.250 nan 0.000 0.426 141 V N 3.853 123.752 119.914 -0.025 0.000 2.260 141 V HA 0.610 4.730 4.120 0.001 0.000 0.263 141 V C 0.167 176.255 176.094 -0.010 0.000 1.036 141 V CA -0.104 62.201 62.300 0.009 0.000 0.874 141 V CB 0.408 32.231 31.823 0.001 0.000 1.116 141 V HN 1.011 nan 8.190 nan 0.000 0.454 142 G N 2.601 111.413 108.800 0.020 0.000 2.335 142 G HA2 0.333 4.294 3.960 0.001 0.000 0.291 142 G HA3 0.333 4.294 3.960 0.001 0.000 0.291 142 G C -0.112 174.815 174.900 0.045 0.000 1.261 142 G CA -0.027 45.076 45.100 0.005 0.000 0.871 142 G HN 0.550 nan 8.290 nan 0.000 0.491 143 I N -1.292 119.281 120.570 0.006 0.000 4.082 143 I HA 0.420 4.590 4.170 0.001 0.000 0.337 143 I C 1.022 177.269 176.117 0.217 0.000 1.352 143 I CA -0.416 60.864 61.300 -0.033 0.000 1.097 143 I CB 0.412 38.288 38.000 -0.207 0.000 1.048 143 I HN 0.417 nan 8.210 nan 0.000 0.393 144 M N 3.489 123.189 119.600 0.167 0.000 2.228 144 M HA 0.446 4.926 4.480 0.001 0.000 0.351 144 M C -2.638 173.692 176.300 0.051 0.000 1.233 144 M CA -1.611 53.740 55.300 0.086 0.000 1.129 144 M CB -0.556 32.100 32.600 0.093 0.000 1.604 144 M HN -0.094 nan 8.290 nan 0.000 0.457 145 P HA 0.117 nan 4.420 nan 0.000 0.271 145 P C 0.789 178.126 177.300 0.062 0.000 1.226 145 P CA 0.197 63.332 63.100 0.059 0.000 0.765 145 P CB 0.442 32.175 31.700 0.055 0.000 0.835 146 G N 2.958 111.826 108.800 0.113 0.000 2.470 146 G HA2 -0.250 3.710 3.960 0.001 0.000 0.220 146 G HA3 -0.250 3.710 3.960 0.001 0.000 0.220 146 G C 1.345 176.430 174.900 0.309 0.000 1.121 146 G CA 0.362 45.584 45.100 0.205 0.000 0.766 146 G HN 0.766 nan 8.290 nan 0.000 0.553 147 H N 0.776 119.935 119.070 0.149 0.000 2.545 147 H HA 0.017 4.574 4.556 0.001 0.000 0.282 147 H C 2.092 177.438 175.328 0.031 0.000 1.020 147 H CA 0.979 57.088 56.048 0.102 0.000 1.243 147 H CB -0.344 29.458 29.762 0.066 0.000 1.377 147 H HN 0.564 nan 8.280 nan 0.000 0.581 148 I N -3.189 117.006 120.570 -0.625 0.000 3.793 148 I HA 0.267 4.437 4.170 0.001 0.000 0.315 148 I C -0.561 175.209 176.117 -0.579 0.000 1.275 148 I CA -0.374 60.582 61.300 -0.574 0.000 1.214 148 I CB -0.159 37.353 38.000 -0.815 0.000 1.018 148 I HN -0.177 nan 8.210 nan 0.000 0.439 149 F N 1.723 121.653 119.950 -0.032 0.000 2.509 149 F HA 0.672 5.199 4.527 0.001 0.000 0.334 149 F C 0.163 175.990 175.800 0.045 0.000 1.060 149 F CA -0.819 57.184 58.000 0.004 0.000 0.997 149 F CB 1.227 40.226 39.000 -0.002 0.000 1.271 149 F HN -0.165 nan 8.300 nan 0.000 0.488 150 K N 0.830 121.379 120.400 0.248 0.000 2.542 150 K HA 0.231 4.552 4.320 0.001 0.000 0.259 150 K C -1.449 175.231 176.600 0.133 0.000 0.932 150 K CA -0.655 55.723 56.287 0.151 0.000 0.820 150 K CB 1.945 34.493 32.500 0.081 0.000 1.345 150 K HN 0.736 nan 8.250 nan 0.000 0.432 151 E N 1.697 121.961 120.200 0.107 0.000 2.351 151 E HA 0.309 4.659 4.350 0.001 0.000 0.266 151 E C -0.342 176.296 176.600 0.063 0.000 1.031 151 E CA 0.533 56.983 56.400 0.084 0.000 0.911 151 E CB 0.634 30.374 29.700 0.067 0.000 0.986 151 E HN 0.735 nan 8.360 nan 0.000 0.446 152 G N 1.912 110.748 108.800 0.060 0.000 2.664 152 G HA2 0.395 4.356 3.960 0.001 0.000 0.303 152 G HA3 0.395 4.356 3.960 0.001 0.000 0.303 152 G C 0.110 175.035 174.900 0.043 0.000 1.243 152 G CA -0.217 44.910 45.100 0.045 0.000 0.826 152 G HN 0.472 nan 8.290 nan 0.000 0.498 153 G N -0.787 108.033 108.800 0.032 0.000 3.453 153 G HA2 0.439 4.399 3.960 0.001 0.000 0.263 153 G HA3 0.439 4.399 3.960 0.001 0.000 0.263 153 G C -0.286 174.623 174.900 0.014 0.000 1.060 153 G CA 0.232 45.350 45.100 0.031 0.000 0.793 153 G HN 0.652 nan 8.290 nan 0.000 0.532 154 V N 1.695 121.609 119.914 -0.000 0.000 2.370 154 V HA 0.671 4.791 4.120 0.001 0.000 0.279 154 V C 0.496 176.532 176.094 -0.096 0.000 1.029 154 V CA -1.059 61.220 62.300 -0.034 0.000 0.870 154 V CB 0.947 32.759 31.823 -0.019 0.000 0.984 154 V HN 0.344 nan 8.190 nan 0.000 0.451 155 A N 5.172 127.854 122.820 -0.230 0.000 2.340 155 A HA 0.752 5.073 4.320 0.001 0.000 0.268 155 A C -0.432 176.941 177.584 -0.351 0.000 1.100 155 A CA -0.322 51.404 52.037 -0.519 0.000 0.803 155 A CB 0.832 19.011 19.000 -1.368 0.000 1.043 155 A HN 0.723 nan 8.150 nan 0.000 0.488 156 V N 2.716 122.476 119.914 -0.256 0.000 2.525 156 V HA 0.477 4.598 4.120 0.001 0.000 0.299 156 V C -0.671 175.421 176.094 -0.004 0.000 1.034 156 V CA -0.459 61.791 62.300 -0.083 0.000 0.863 156 V CB 1.584 33.424 31.823 0.027 0.000 0.999 156 V HN 0.671 nan 8.190 nan 0.000 0.423 157 V N 3.253 123.206 119.914 0.065 0.000 2.531 157 V HA 0.799 4.920 4.120 0.001 0.000 0.301 157 V C -0.200 176.085 176.094 0.317 0.000 1.034 157 V CA -0.290 62.138 62.300 0.214 0.000 0.865 157 V CB 1.887 33.906 31.823 0.328 0.000 0.995 157 V HN 0.881 nan 8.190 nan 0.000 0.424 158 S N 3.497 119.345 115.700 0.248 0.000 2.536 158 S HA 0.530 5.000 4.470 0.001 0.000 0.271 158 S C 0.360 175.028 174.600 0.113 0.000 1.134 158 S CA -0.707 57.638 58.200 0.242 0.000 0.897 158 S CB 2.064 65.367 63.200 0.172 0.000 1.094 158 S HN 0.705 nan 8.310 nan 0.000 0.473 159 R N 1.305 121.884 120.500 0.130 0.000 2.246 159 R HA 0.178 4.519 4.340 0.001 0.000 0.199 159 R C 0.375 176.689 176.300 0.023 0.000 0.984 159 R CA 0.303 56.409 56.100 0.009 0.000 1.015 159 R CB 0.217 30.531 30.300 0.024 0.000 0.930 159 R HN 0.460 nan 8.270 nan 0.000 0.475 160 S N -0.386 115.351 115.700 0.061 0.000 2.438 160 S HA 0.312 4.782 4.470 0.001 0.000 0.316 160 S C 1.060 175.661 174.600 0.002 0.000 1.084 160 S CA -0.735 57.484 58.200 0.030 0.000 1.107 160 S CB 1.623 64.858 63.200 0.059 0.000 0.981 160 S HN 0.306 nan 8.310 nan 0.000 0.466 161 G N 3.004 111.767 108.800 -0.061 0.000 2.421 161 G HA2 -0.202 3.759 3.960 0.001 0.000 0.216 161 G HA3 -0.202 3.759 3.960 0.001 0.000 0.216 161 G C 1.520 176.246 174.900 -0.289 0.000 1.171 161 G CA 1.454 46.460 45.100 -0.157 0.000 0.775 161 G HN 0.839 nan 8.290 nan 0.000 0.543 162 T N 0.040 114.459 114.554 -0.226 0.000 2.746 162 T HA 0.006 4.356 4.350 0.001 0.000 0.267 162 T C 2.431 177.091 174.700 -0.067 0.000 1.039 162 T CA 1.095 63.073 62.100 -0.204 0.000 1.142 162 T CB -0.361 68.441 68.868 -0.111 0.000 0.866 162 T HN 0.166 nan 8.240 nan 0.000 0.444 163 L N 0.914 122.130 121.223 -0.012 0.000 2.201 163 L HA -0.045 4.295 4.340 0.001 0.000 0.212 163 L C 3.096 180.011 176.870 0.075 0.000 1.105 163 L CA 1.283 56.139 54.840 0.026 0.000 0.775 163 L CB -1.014 41.093 42.059 0.081 0.000 0.913 163 L HN 0.351 nan 8.230 nan 0.000 0.440 164 T N -1.273 113.352 114.554 0.118 0.000 2.746 164 T HA -0.191 4.159 4.350 0.001 0.000 0.267 164 T C 1.722 176.627 174.700 0.341 0.000 1.039 164 T CA 1.352 63.590 62.100 0.229 0.000 1.142 164 T CB -0.247 68.790 68.868 0.281 0.000 0.866 164 T HN 0.158 nan 8.240 nan 0.000 0.444 165 Y N 1.733 122.061 120.300 0.047 0.000 2.133 165 Y HA -0.018 4.533 4.550 0.001 0.000 0.287 165 Y C 2.499 178.366 175.900 -0.055 0.000 1.134 165 Y CA 0.327 58.408 58.100 -0.032 0.000 1.133 165 Y CB -0.980 37.455 38.460 -0.042 0.000 0.987 165 Y HN 0.362 nan 8.280 nan 0.000 0.502 166 E N -0.013 120.274 120.200 0.146 0.000 2.038 166 E HA -0.207 4.143 4.350 0.001 0.000 0.195 166 E C 2.247 178.867 176.600 0.034 0.000 1.000 166 E CA 1.733 58.172 56.400 0.065 0.000 0.803 166 E CB -0.376 29.311 29.700 -0.022 0.000 0.750 166 E HN 0.394 nan 8.360 nan 0.000 0.448 167 I N 0.704 121.270 120.570 -0.006 0.000 2.252 167 I HA -0.223 3.948 4.170 0.001 0.000 0.245 167 I C 2.391 178.507 176.117 -0.001 0.000 1.102 167 I CA 0.644 61.920 61.300 -0.039 0.000 1.385 167 I CB -0.164 37.807 38.000 -0.049 0.000 1.064 167 I HN 0.019 nan 8.210 nan 0.000 0.414 168 S N 0.204 115.930 115.700 0.042 0.000 2.356 168 S HA -0.248 4.223 4.470 0.001 0.000 0.223 168 S C 1.990 176.549 174.600 -0.068 0.000 1.032 168 S CA 1.436 59.652 58.200 0.028 0.000 1.005 168 S CB -0.503 62.749 63.200 0.087 0.000 0.867 168 S HN 0.439 nan 8.310 nan 0.000 0.449 169 Y N 2.029 122.198 120.300 -0.219 0.000 2.165 169 Y HA -0.155 4.396 4.550 0.001 0.000 0.286 169 Y C 2.183 178.024 175.900 -0.100 0.000 1.155 169 Y CA 1.495 59.469 58.100 -0.210 0.000 1.164 169 Y CB -0.489 37.855 38.460 -0.195 0.000 0.978 169 Y HN 0.183 nan 8.280 nan 0.000 0.513 170 M N -0.667 118.845 119.600 -0.146 0.000 2.108 170 M HA -0.256 4.224 4.480 0.001 0.000 0.261 170 M C 2.199 178.390 176.300 -0.183 0.000 1.066 170 M CA 1.802 56.993 55.300 -0.182 0.000 1.107 170 M CB -0.519 32.050 32.600 -0.052 0.000 1.356 170 M HN 0.322 nan 8.290 nan 0.000 0.406 171 L N -0.741 120.410 121.223 -0.120 0.000 2.046 171 L HA -0.209 4.131 4.340 0.001 0.000 0.208 171 L C 2.507 179.312 176.870 -0.108 0.000 1.077 171 L CA 1.402 56.193 54.840 -0.083 0.000 0.747 171 L CB -1.011 41.028 42.059 -0.034 0.000 0.896 171 L HN 0.318 nan 8.230 nan 0.000 0.432 172 T N -0.863 113.602 114.554 -0.149 0.000 2.720 172 T HA -0.148 4.202 4.350 0.001 0.000 0.268 172 T C 1.997 176.583 174.700 -0.190 0.000 1.037 172 T CA 0.958 62.973 62.100 -0.142 0.000 1.144 172 T CB -0.154 68.626 68.868 -0.145 0.000 0.864 172 T HN 0.195 nan 8.240 nan 0.000 0.444 173 R N 1.242 121.538 120.500 -0.340 0.000 2.152 173 R HA 0.047 4.387 4.340 0.001 0.000 0.232 173 R C 1.968 178.178 176.300 -0.151 0.000 1.117 173 R CA 0.825 56.749 56.100 -0.293 0.000 0.981 173 R CB -0.366 29.674 30.300 -0.433 0.000 0.870 173 R HN 0.436 nan 8.270 nan 0.000 0.451 174 Q N -0.496 119.229 119.800 -0.125 0.000 2.320 174 Q HA 0.143 4.484 4.340 0.001 0.000 0.201 174 Q C 0.683 176.654 176.000 -0.049 0.000 0.910 174 Q CA 0.533 56.294 55.803 -0.071 0.000 0.946 174 Q CB 0.547 29.252 28.738 -0.057 0.000 1.062 174 Q HN 0.518 nan 8.270 nan 0.000 0.503 175 G N 1.530 110.298 108.800 -0.053 0.000 2.147 175 G HA2 -0.261 3.700 3.960 0.001 0.000 0.244 175 G HA3 -0.261 3.700 3.960 0.001 0.000 0.244 175 G C 0.134 175.024 174.900 -0.017 0.000 1.005 175 G CA 0.014 45.097 45.100 -0.028 0.000 0.713 175 G HN 0.372 nan 8.290 nan 0.000 0.515 176 I N 2.020 122.576 120.570 -0.023 0.000 2.347 176 I HA 0.452 4.623 4.170 0.001 0.000 0.283 176 I C 1.328 177.448 176.117 0.005 0.000 1.058 176 I CA -0.321 60.974 61.300 -0.009 0.000 1.202 176 I CB 0.831 38.822 38.000 -0.015 0.000 1.386 176 I HN 0.160 nan 8.210 nan 0.000 0.475 177 G N 4.650 113.463 108.800 0.021 0.000 2.634 177 G HA2 0.436 4.397 3.960 0.001 0.000 0.255 177 G HA3 0.436 4.397 3.960 0.001 0.000 0.255 177 G C -0.521 174.409 174.900 0.051 0.000 1.205 177 G CA -0.224 44.904 45.100 0.046 0.000 0.884 177 G HN 0.523 nan 8.290 nan 0.000 0.549 178 Q N -1.075 118.772 119.800 0.078 0.000 2.348 178 Q HA 0.462 4.802 4.340 0.001 0.000 0.271 178 Q C 0.953 176.989 176.000 0.060 0.000 1.067 178 Q CA -0.409 55.432 55.803 0.064 0.000 0.839 178 Q CB 2.117 30.916 28.738 0.102 0.000 1.354 178 Q HN 0.548 nan 8.270 nan 0.000 0.447 179 S N -0.059 115.668 115.700 0.045 0.000 2.303 179 S HA 0.163 4.634 4.470 0.001 0.000 0.207 179 S C 0.368 175.034 174.600 0.109 0.000 1.025 179 S CA 0.418 58.669 58.200 0.086 0.000 0.953 179 S CB 0.049 63.318 63.200 0.117 0.000 0.932 179 S HN 0.529 nan 8.310 nan 0.000 0.472 180 T N 1.630 116.273 114.554 0.149 0.000 2.921 180 T HA 0.655 5.006 4.350 0.001 0.000 0.297 180 T C -1.363 173.403 174.700 0.111 0.000 1.013 180 T CA -0.573 61.631 62.100 0.172 0.000 0.990 180 T CB 2.071 71.141 68.868 0.337 0.000 1.023 180 T HN 0.171 nan 8.240 nan 0.000 0.447 181 V N 4.728 124.650 119.914 0.014 0.000 2.384 181 V HA 0.564 4.685 4.120 0.001 0.000 0.287 181 V C -0.414 175.698 176.094 0.030 0.000 1.020 181 V CA -0.690 61.610 62.300 0.001 0.000 0.850 181 V CB 1.159 32.931 31.823 -0.085 0.000 0.987 181 V HN 0.756 nan 8.190 nan 0.000 0.436 182 I N 3.890 124.520 120.570 0.100 0.000 2.447 182 I HA 0.536 4.707 4.170 0.001 0.000 0.287 182 I C 0.650 176.816 176.117 0.083 0.000 1.023 182 I CA -0.490 60.865 61.300 0.092 0.000 1.083 182 I CB 2.025 40.109 38.000 0.140 0.000 1.245 182 I HN 0.691 nan 8.210 nan 0.000 0.434 183 G N 6.266 115.099 108.800 0.055 0.000 2.475 183 G HA2 0.425 4.385 3.960 0.001 0.000 0.322 183 G HA3 0.425 4.385 3.960 0.001 0.000 0.322 183 G C 0.834 175.730 174.900 -0.006 0.000 1.044 183 G CA -0.453 44.675 45.100 0.045 0.000 1.047 183 G HN 0.849 nan 8.290 nan 0.000 0.436 184 I N 1.023 121.567 120.570 -0.044 0.000 3.444 184 I HA 0.397 4.567 4.170 0.001 0.000 0.287 184 I C 0.892 176.945 176.117 -0.106 0.000 1.302 184 I CA 0.369 61.608 61.300 -0.100 0.000 1.368 184 I CB -0.404 37.475 38.000 -0.201 0.000 1.048 184 I HN 0.607 nan 8.210 nan 0.000 0.487 185 G N 0.494 109.245 108.800 -0.082 0.000 2.576 185 G HA2 0.054 4.015 3.960 0.001 0.000 0.686 185 G HA3 0.054 4.015 3.960 0.001 0.000 0.686 185 G C 0.038 174.893 174.900 -0.075 0.000 1.242 185 G CA -0.550 44.507 45.100 -0.072 0.000 0.819 185 G HN 0.406 nan 8.290 nan 0.000 0.655 186 G N -0.039 108.727 108.800 -0.055 0.000 3.453 186 G HA2 0.462 4.423 3.960 0.001 0.000 0.263 186 G HA3 0.462 4.423 3.960 0.001 0.000 0.263 186 G C 0.016 174.887 174.900 -0.047 0.000 1.060 186 G CA 0.416 45.489 45.100 -0.046 0.000 0.793 186 G HN 0.642 nan 8.290 nan 0.000 0.532 187 D N 0.458 120.824 120.400 -0.057 0.000 2.354 187 D HA 0.293 4.934 4.640 0.001 0.000 0.247 187 D C -1.145 175.111 176.300 -0.073 0.000 1.138 187 D CA -1.857 52.107 54.000 -0.059 0.000 0.958 187 D CB 1.670 42.434 40.800 -0.059 0.000 1.144 187 D HN -0.158 nan 8.370 nan 0.000 0.458 188 P HA -0.010 nan 4.420 nan 0.000 0.216 188 P C -0.100 177.141 177.300 -0.099 0.000 1.150 188 P CA 1.112 64.163 63.100 -0.081 0.000 0.837 188 P CB 0.350 31.997 31.700 -0.088 0.000 0.786 189 I N -0.892 119.606 120.570 -0.119 0.000 2.498 189 I HA 0.272 4.442 4.170 0.001 0.000 0.290 189 I C -0.095 175.938 176.117 -0.141 0.000 1.032 189 I CA -1.140 60.078 61.300 -0.138 0.000 1.073 189 I CB 2.427 40.324 38.000 -0.171 0.000 1.251 189 I HN -0.304 nan 8.210 nan 0.000 0.426 190 V N 1.978 121.813 119.914 -0.133 0.000 3.119 190 V HA 0.843 4.964 4.120 0.001 0.000 0.311 190 V C 0.366 176.396 176.094 -0.106 0.000 1.259 190 V CA -0.224 62.007 62.300 -0.116 0.000 1.067 190 V CB 1.099 32.848 31.823 -0.122 0.000 1.123 190 V HN 0.736 nan 8.190 nan 0.000 0.463 191 G N -0.461 108.295 108.800 -0.072 0.000 2.542 191 G HA2 0.257 4.217 3.960 0.001 0.000 0.211 191 G HA3 0.257 4.217 3.960 0.001 0.000 0.211 191 G C 0.253 175.111 174.900 -0.070 0.000 1.702 191 G CA 0.156 45.225 45.100 -0.052 0.000 0.935 191 G HN 0.851 nan 8.290 nan 0.000 0.509 192 L N 2.123 123.307 121.223 -0.065 0.000 2.578 192 L HA 0.312 4.652 4.340 0.001 0.000 0.279 192 L C 0.843 177.644 176.870 -0.115 0.000 1.227 192 L CA -0.043 54.754 54.840 -0.071 0.000 0.900 192 L CB 0.505 42.530 42.059 -0.057 0.000 1.144 192 L HN 0.449 nan 8.230 nan 0.000 0.496 193 S N 3.626 119.266 115.700 -0.099 0.000 2.747 193 S HA 0.454 4.925 4.470 0.001 0.000 0.300 193 S C 1.045 175.600 174.600 -0.076 0.000 1.121 193 S CA -0.652 57.460 58.200 -0.146 0.000 0.995 193 S CB 0.625 63.779 63.200 -0.076 0.000 1.113 193 S HN 0.471 nan 8.310 nan 0.000 0.547 194 F N 1.782 121.719 119.950 -0.022 0.000 2.095 194 F HA -0.074 4.454 4.527 0.001 0.000 0.298 194 F C 3.191 178.966 175.800 -0.042 0.000 1.104 194 F CA 1.822 59.802 58.000 -0.032 0.000 1.232 194 F CB -1.585 37.384 39.000 -0.051 0.000 0.987 194 F HN 0.875 nan 8.300 nan 0.000 0.475 195 T N -2.012 112.639 114.554 0.162 0.000 2.684 195 T HA -0.222 4.128 4.350 0.001 0.000 0.267 195 T C 1.766 176.503 174.700 0.061 0.000 1.036 195 T CA 1.727 63.874 62.100 0.079 0.000 1.148 195 T CB -0.690 68.212 68.868 0.057 0.000 0.863 195 T HN 0.371 nan 8.240 nan 0.000 0.436 196 E N 1.481 121.707 120.200 0.044 0.000 2.110 196 E HA 0.016 4.367 4.350 0.001 0.000 0.193 196 E C 2.661 179.276 176.600 0.025 0.000 0.988 196 E CA 0.974 57.387 56.400 0.021 0.000 0.804 196 E CB -0.387 29.310 29.700 -0.006 0.000 0.745 196 E HN 0.710 nan 8.360 nan 0.000 0.458 197 A N 1.115 123.972 122.820 0.061 0.000 1.902 197 A HA -0.153 4.167 4.320 0.001 0.000 0.217 197 A C 2.179 179.874 177.584 0.186 0.000 1.181 197 A CA 0.995 53.099 52.037 0.112 0.000 0.623 197 A CB -0.606 18.536 19.000 0.236 0.000 0.818 197 A HN 0.132 nan 8.150 nan 0.000 0.443 198 L N -0.734 120.558 121.223 0.115 0.000 2.046 198 L HA -0.220 4.121 4.340 0.001 0.000 0.208 198 L C 2.615 179.631 176.870 0.243 0.000 1.077 198 L CA 1.733 56.572 54.840 -0.002 0.000 0.747 198 L CB -0.394 41.523 42.059 -0.236 0.000 0.896 198 L HN 0.364 nan 8.230 nan 0.000 0.432 199 K N -0.032 120.461 120.400 0.155 0.000 2.063 199 K HA -0.179 4.142 4.320 0.001 0.000 0.208 199 K C 2.102 178.763 176.600 0.103 0.000 1.048 199 K CA 1.277 57.650 56.287 0.143 0.000 0.928 199 K CB -0.219 32.323 32.500 0.070 0.000 0.713 199 K HN 0.219 nan 8.250 nan 0.000 0.442 200 L N -0.384 120.840 121.223 0.002 0.000 2.017 200 L HA -0.175 4.165 4.340 0.001 0.000 0.208 200 L C 2.199 178.998 176.870 -0.119 0.000 1.073 200 L CA 1.256 56.012 54.840 -0.140 0.000 0.745 200 L CB -0.350 41.499 42.059 -0.351 0.000 0.894 200 L HN 0.092 nan 8.230 nan 0.000 0.432 201 F N -0.134 119.916 119.950 0.166 0.000 2.365 201 F HA -0.194 4.334 4.527 0.001 0.000 0.300 201 F C 2.638 178.601 175.800 0.272 0.000 1.090 201 F CA 1.040 59.174 58.000 0.224 0.000 1.408 201 F CB -0.524 38.630 39.000 0.257 0.000 1.060 201 F HN 0.129 nan 8.300 nan 0.000 0.534 202 Q N 0.833 120.914 119.800 0.469 0.000 2.124 202 Q HA -0.173 4.168 4.340 0.001 0.000 0.202 202 Q C 1.538 177.574 176.000 0.059 0.000 0.977 202 Q CA 1.720 57.613 55.803 0.150 0.000 0.850 202 Q CB -0.269 28.564 28.738 0.158 0.000 0.901 202 Q HN 0.204 nan 8.270 nan 0.000 0.429 203 E N 0.477 120.725 120.200 0.080 0.000 2.489 203 E HA 0.024 4.375 4.350 0.001 0.000 0.193 203 E C -0.518 176.107 176.600 0.042 0.000 1.057 203 E CA 0.222 56.644 56.400 0.036 0.000 0.866 203 E CB -0.067 29.644 29.700 0.018 0.000 0.916 203 E HN 0.358 nan 8.360 nan 0.000 0.500 204 D N 2.103 122.556 120.400 0.088 0.000 2.365 204 D HA 0.039 4.680 4.640 0.001 0.000 0.237 204 D C -1.346 175.012 176.300 0.096 0.000 1.190 204 D CA -2.201 51.860 54.000 0.102 0.000 0.867 204 D CB 1.277 42.191 40.800 0.190 0.000 1.050 204 D HN -0.154 nan 8.370 nan 0.000 0.491 205 P HA -0.203 nan 4.420 nan 0.000 0.219 205 P C 1.137 178.470 177.300 0.055 0.000 1.146 205 P CA 0.945 64.071 63.100 0.044 0.000 0.808 205 P CB 0.342 32.060 31.700 0.029 0.000 0.779 206 Q N -0.298 119.548 119.800 0.076 0.000 2.378 206 Q HA 0.003 4.344 4.340 0.001 0.000 0.205 206 Q C 0.018 176.070 176.000 0.087 0.000 0.954 206 Q CA 0.655 56.503 55.803 0.076 0.000 0.901 206 Q CB -0.076 28.712 28.738 0.084 0.000 0.981 206 Q HN 0.120 nan 8.270 nan 0.000 0.483 207 T N 1.458 116.085 114.554 0.122 0.000 2.743 207 T HA 0.121 4.471 4.350 0.001 0.000 0.293 207 T C 0.242 174.986 174.700 0.072 0.000 0.945 207 T CA -0.390 61.779 62.100 0.116 0.000 1.030 207 T CB 1.259 70.261 68.868 0.222 0.000 0.912 207 T HN 0.172 nan 8.240 nan 0.000 0.483 208 E N 1.310 121.535 120.200 0.043 0.000 2.290 208 E HA 0.322 4.672 4.350 0.001 0.000 0.197 208 E C 0.599 177.215 176.600 0.028 0.000 0.948 208 E CA 0.132 56.545 56.400 0.022 0.000 0.895 208 E CB 0.714 30.423 29.700 0.015 0.000 0.865 208 E HN 0.680 nan 8.360 nan 0.000 0.486 209 A N 0.737 123.582 122.820 0.040 0.000 2.609 209 A HA 0.714 5.035 4.320 0.001 0.000 0.291 209 A C -1.710 175.897 177.584 0.039 0.000 1.096 209 A CA -0.624 51.449 52.037 0.060 0.000 0.684 209 A CB 1.441 20.459 19.000 0.030 0.000 1.282 209 A HN 0.099 nan 8.150 nan 0.000 0.412 210 L N 0.865 122.119 121.223 0.051 0.000 2.401 210 L HA 0.793 5.134 4.340 0.001 0.000 0.266 210 L C -1.640 175.179 176.870 -0.085 0.000 0.991 210 L CA -0.812 53.984 54.840 -0.073 0.000 0.818 210 L CB 2.141 44.133 42.059 -0.111 0.000 1.321 210 L HN 0.519 nan 8.230 nan 0.000 0.413 211 V N 5.461 125.308 119.914 -0.111 0.000 2.370 211 V HA 0.398 4.519 4.120 0.001 0.000 0.283 211 V C -0.255 175.781 176.094 -0.097 0.000 1.023 211 V CA -0.433 61.821 62.300 -0.077 0.000 0.857 211 V CB 1.586 33.387 31.823 -0.037 0.000 0.985 211 V HN 0.600 nan 8.190 nan 0.000 0.443 212 L N 6.793 127.933 121.223 -0.138 0.000 2.280 212 L HA 0.633 4.974 4.340 0.001 0.000 0.287 212 L C -0.821 175.954 176.870 -0.158 0.000 1.023 212 L CA -0.341 54.351 54.840 -0.248 0.000 0.819 212 L CB 1.008 42.779 42.059 -0.480 0.000 1.212 212 L HN 0.564 nan 8.230 nan 0.000 0.420 213 I N 5.562 126.125 120.570 -0.011 0.000 2.359 213 I HA 0.459 4.630 4.170 0.001 0.000 0.284 213 I C 0.575 176.807 176.117 0.193 0.000 1.018 213 I CA -0.246 61.120 61.300 0.110 0.000 1.173 213 I CB 1.333 39.439 38.000 0.178 0.000 1.326 213 I HN 0.680 nan 8.210 nan 0.000 0.462 214 G N 5.079 113.918 108.800 0.065 0.000 3.175 214 G HA2 0.857 4.818 3.960 0.001 0.000 0.255 214 G HA3 0.857 4.818 3.960 0.001 0.000 0.255 214 G C -1.010 173.923 174.900 0.055 0.000 1.352 214 G CA -0.274 44.918 45.100 0.153 0.000 1.037 214 G HN 0.643 nan 8.290 nan 0.000 0.556 215 E N -2.142 118.096 120.200 0.062 0.000 2.402 215 E HA 0.322 4.673 4.350 0.001 0.000 0.270 215 E C -0.536 176.091 176.600 0.045 0.000 1.131 215 E CA -0.981 55.440 56.400 0.036 0.000 0.884 215 E CB 0.824 30.548 29.700 0.040 0.000 1.564 215 E HN 0.785 nan 8.360 nan 0.000 0.456 216 I N -0.900 119.699 120.570 0.048 0.000 2.836 216 I HA 0.605 4.776 4.170 0.001 0.000 0.285 216 I C 0.553 176.685 176.117 0.025 0.000 1.174 216 I CA 0.672 61.998 61.300 0.044 0.000 1.405 216 I CB 0.222 38.250 38.000 0.045 0.000 1.385 216 I HN 0.883 nan 8.210 nan 0.000 0.594 217 G N 2.376 111.186 108.800 0.018 0.000 2.788 217 G HA2 0.443 4.404 3.960 0.001 0.000 0.686 217 G HA3 0.443 4.404 3.960 0.001 0.000 0.686 217 G C -0.045 174.858 174.900 0.004 0.000 1.147 217 G CA -0.278 44.825 45.100 0.005 0.000 0.755 217 G HN 2.482 nan 8.290 nan 0.000 0.634 218 G N 1.183 109.978 108.800 -0.007 0.000 2.796 218 G HA2 0.314 4.275 3.960 0.001 0.000 0.226 218 G HA3 0.314 4.275 3.960 0.001 0.000 0.226 218 G C 0.390 175.292 174.900 0.003 0.000 1.381 218 G CA 0.801 45.895 45.100 -0.009 0.000 0.867 218 G HN 2.441 nan 8.290 nan 0.000 0.552 219 D N -1.375 119.028 120.400 0.006 0.000 2.540 219 D HA 0.119 4.759 4.640 0.001 0.000 0.229 219 D C 1.886 178.207 176.300 0.035 0.000 1.250 219 D CA 0.377 54.384 54.000 0.013 0.000 0.817 219 D CB -0.084 40.717 40.800 0.002 0.000 1.060 219 D HN 0.495 nan 8.370 nan 0.000 0.508 220 M N 0.535 120.171 119.600 0.059 0.000 2.108 220 M HA -0.177 4.304 4.480 0.001 0.000 0.261 220 M C 1.366 177.801 176.300 0.225 0.000 1.066 220 M CA 1.781 57.153 55.300 0.121 0.000 1.107 220 M CB 0.213 32.859 32.600 0.078 0.000 1.356 220 M HN -0.152 nan 8.290 nan 0.000 0.406 221 E N 0.147 120.462 120.200 0.193 0.000 2.072 221 E HA -0.187 4.164 4.350 0.001 0.000 0.191 221 E C 1.754 178.346 176.600 -0.014 0.000 0.985 221 E CA 1.421 57.854 56.400 0.055 0.000 0.801 221 E CB -0.097 29.588 29.700 -0.025 0.000 0.750 221 E HN 0.513 nan 8.360 nan 0.000 0.452 222 E N 0.223 120.423 120.200 -0.000 0.000 2.150 222 E HA -0.091 4.260 4.350 0.001 0.000 0.193 222 E C 1.849 178.446 176.600 -0.005 0.000 0.985 222 E CA 0.875 57.265 56.400 -0.017 0.000 0.814 222 E CB -0.010 29.681 29.700 -0.014 0.000 0.752 222 E HN 0.160 nan 8.360 nan 0.000 0.466 223 R N 0.153 120.664 120.500 0.018 0.000 2.189 223 R HA 0.116 4.456 4.340 0.001 0.000 0.218 223 R C 2.145 178.458 176.300 0.022 0.000 1.074 223 R CA 0.924 57.036 56.100 0.021 0.000 0.991 223 R CB -0.129 30.189 30.300 0.030 0.000 0.883 223 R HN 0.122 nan 8.270 nan 0.000 0.457 224 A N 1.539 124.372 122.820 0.022 0.000 1.898 224 A HA 0.042 4.363 4.320 0.001 0.000 0.214 224 A C 2.380 179.940 177.584 -0.039 0.000 1.183 224 A CA 1.250 53.283 52.037 -0.007 0.000 0.622 224 A CB -0.406 18.567 19.000 -0.047 0.000 0.824 224 A HN 0.324 nan 8.150 nan 0.000 0.444 225 A N -0.292 122.498 122.820 -0.050 0.000 1.933 225 A HA -0.167 4.153 4.320 0.001 0.000 0.218 225 A C 1.977 179.551 177.584 -0.015 0.000 1.175 225 A CA 1.765 53.775 52.037 -0.046 0.000 0.628 225 A CB -0.491 18.476 19.000 -0.057 0.000 0.814 225 A HN 0.646 nan 8.150 nan 0.000 0.444 226 E N -0.410 119.785 120.200 -0.008 0.000 2.051 226 E HA -0.258 4.092 4.350 0.001 0.000 0.192 226 E C 2.051 178.660 176.600 0.016 0.000 0.991 226 E CA 1.889 58.291 56.400 0.003 0.000 0.799 226 E CB -0.207 29.495 29.700 0.004 0.000 0.748 226 E HN 0.756 nan 8.360 nan 0.000 0.449 227 M N -0.353 119.260 119.600 0.022 0.000 2.229 227 M HA -0.035 4.445 4.480 0.001 0.000 0.264 227 M C 1.730 178.067 176.300 0.062 0.000 1.063 227 M CA 1.552 56.877 55.300 0.041 0.000 1.114 227 M CB -0.303 32.325 32.600 0.046 0.000 1.387 227 M HN 0.056 nan 8.290 nan 0.000 0.420 228 I N 0.281 120.885 120.570 0.056 0.000 2.286 228 I HA -0.182 3.988 4.170 0.001 0.000 0.245 228 I C 2.300 178.455 176.117 0.065 0.000 1.104 228 I CA 1.274 62.629 61.300 0.091 0.000 1.397 228 I CB -0.488 37.554 38.000 0.069 0.000 1.072 228 I HN 0.357 nan 8.210 nan 0.000 0.417 229 K N 1.051 121.472 120.400 0.035 0.000 2.152 229 K HA -0.176 4.145 4.320 0.001 0.000 0.206 229 K C 1.782 178.398 176.600 0.026 0.000 1.048 229 K CA 1.247 57.548 56.287 0.024 0.000 0.933 229 K CB -0.105 32.402 32.500 0.011 0.000 0.721 229 K HN 0.274 nan 8.250 nan 0.000 0.447 230 K N -0.307 120.111 120.400 0.031 0.000 2.555 230 K HA -0.004 4.317 4.320 0.001 0.000 0.193 230 K C 0.784 177.404 176.600 0.034 0.000 1.032 230 K CA 0.545 56.849 56.287 0.029 0.000 1.004 230 K CB 0.281 32.799 32.500 0.029 0.000 0.804 230 K HN 0.370 nan 8.250 nan 0.000 0.496 231 G N 1.839 110.665 108.800 0.044 0.000 2.147 231 G HA2 -0.292 3.668 3.960 0.001 0.000 0.244 231 G HA3 -0.292 3.668 3.960 0.001 0.000 0.244 231 G C 0.339 175.271 174.900 0.053 0.000 1.005 231 G CA 0.335 45.460 45.100 0.041 0.000 0.713 231 G HN 0.471 nan 8.290 nan 0.000 0.515 232 E N -1.494 118.757 120.200 0.085 0.000 2.481 232 E HA 0.287 4.638 4.350 0.001 0.000 0.195 232 E C 0.038 176.750 176.600 0.186 0.000 1.047 232 E CA 0.121 56.585 56.400 0.106 0.000 0.867 232 E CB 0.290 30.051 29.700 0.101 0.000 0.858 232 E HN 0.493 nan 8.360 nan 0.000 0.513 233 F N 0.315 120.279 119.950 0.022 0.000 2.730 233 F HA 0.107 4.634 4.527 0.001 0.000 0.335 233 F C 0.596 176.408 175.800 0.019 0.000 1.212 233 F CA -0.550 57.468 58.000 0.030 0.000 1.016 233 F CB 1.480 40.502 39.000 0.037 0.000 1.290 233 F HN -0.206 nan 8.300 nan 0.000 0.495 234 T N 0.523 114.842 114.554 -0.392 0.000 3.069 234 T HA 0.318 4.668 4.350 0.001 0.000 0.252 234 T C 0.470 175.000 174.700 -0.282 0.000 1.053 234 T CA -0.075 61.882 62.100 -0.238 0.000 0.964 234 T CB -0.133 68.638 68.868 -0.161 0.000 1.005 234 T HN 0.420 nan 8.240 nan 0.000 0.532 235 K N 2.082 122.130 120.400 -0.587 0.000 2.126 235 K HA 0.453 4.773 4.320 0.001 0.000 0.257 235 K C -2.790 173.821 176.600 0.017 0.000 1.007 235 K CA -2.230 53.882 56.287 -0.292 0.000 0.928 235 K CB 0.181 32.466 32.500 -0.358 0.000 1.013 235 K HN 0.043 nan 8.250 nan 0.000 0.473 236 P HA -0.015 nan 4.420 nan 0.000 0.266 236 P C -1.113 176.288 177.300 0.167 0.000 1.195 236 P CA -0.058 63.099 63.100 0.095 0.000 0.768 236 P CB 0.526 32.253 31.700 0.046 0.000 0.838 237 V N 5.067 125.051 119.914 0.118 0.000 2.483 237 V HA 0.329 4.449 4.120 0.001 0.000 0.297 237 V C -0.101 175.994 176.094 0.000 0.000 1.027 237 V CA -0.419 61.916 62.300 0.058 0.000 0.855 237 V CB 1.527 33.362 31.823 0.020 0.000 0.995 237 V HN 0.313 nan 8.190 nan 0.000 0.424 238 I N 4.391 124.950 120.570 -0.019 0.000 2.378 238 I HA 0.811 4.982 4.170 0.001 0.000 0.291 238 I C 0.415 176.507 176.117 -0.041 0.000 0.992 238 I CA 0.026 61.315 61.300 -0.019 0.000 1.154 238 I CB 1.762 39.759 38.000 -0.005 0.000 1.315 238 I HN 0.718 nan 8.210 nan 0.000 0.448 239 A N 5.205 128.003 122.820 -0.037 0.000 2.387 239 A HA 0.875 5.195 4.320 0.001 0.000 0.303 239 A C -1.805 175.811 177.584 0.053 0.000 1.145 239 A CA -0.560 51.446 52.037 -0.052 0.000 0.801 239 A CB 1.451 20.367 19.000 -0.141 0.000 1.342 239 A HN 0.589 nan 8.150 nan 0.000 0.440 240 Y N 0.698 120.946 120.300 -0.087 0.000 2.442 240 Y HA 0.575 5.126 4.550 0.001 0.000 0.330 240 Y C -1.781 174.106 175.900 -0.022 0.000 1.100 240 Y CA -1.239 56.837 58.100 -0.040 0.000 1.034 240 Y CB 1.447 39.889 38.460 -0.031 0.000 1.285 240 Y HN 0.483 nan 8.280 nan 0.000 0.440 241 I N 5.913 125.993 120.570 -0.816 0.000 2.411 241 I HA 0.547 4.718 4.170 0.001 0.000 0.284 241 I C 0.324 176.107 176.117 -0.557 0.000 1.012 241 I CA -0.749 60.244 61.300 -0.512 0.000 1.119 241 I CB 0.806 38.616 38.000 -0.316 0.000 1.261 241 I HN 0.829 nan 8.210 nan 0.000 0.448 242 A N 4.002 126.604 122.820 -0.364 0.000 2.366 242 A HA 0.645 4.966 4.320 0.001 0.000 0.249 242 A C 1.079 178.646 177.584 -0.028 0.000 1.084 242 A CA 0.579 52.532 52.037 -0.141 0.000 0.794 242 A CB 0.323 19.343 19.000 0.034 0.000 1.034 242 A HN 1.392 nan 8.150 nan 0.000 0.491 243 G N -0.355 108.395 108.800 -0.083 0.000 2.154 243 G HA2 -0.168 3.792 3.960 0.001 0.000 0.186 243 G HA3 -0.168 3.792 3.960 0.001 0.000 0.186 243 G C 0.404 175.048 174.900 -0.427 0.000 1.000 243 G CA 0.303 45.321 45.100 -0.136 0.000 0.664 243 G HN 0.980 nan 8.290 nan 0.000 0.513 264 G N 2.999 111.797 108.800 -0.004 0.000 2.234 264 G HA2 -0.199 3.762 3.960 0.001 0.000 0.235 264 G HA3 -0.199 3.762 3.960 0.001 0.000 0.235 264 G C 0.418 175.326 174.900 0.014 0.000 0.997 264 G CA 0.856 45.958 45.100 0.004 0.000 0.623 264 G HN 1.873 nan 8.290 nan 0.000 0.514 265 T N -2.037 112.525 114.554 0.013 0.000 2.913 265 T HA 0.535 4.886 4.350 0.001 0.000 0.287 265 T C 1.037 175.766 174.700 0.049 0.000 1.008 265 T CA 0.320 62.444 62.100 0.039 0.000 1.067 265 T CB 1.963 70.852 68.868 0.036 0.000 0.996 265 T HN 0.787 nan 8.240 nan 0.000 0.513 266 Y N 2.122 122.398 120.300 -0.039 0.000 2.070 266 Y HA -0.168 4.382 4.550 0.001 0.000 0.280 266 Y C 2.361 178.230 175.900 -0.052 0.000 1.148 266 Y CA 2.203 60.268 58.100 -0.057 0.000 1.125 266 Y CB -0.354 38.071 38.460 -0.058 0.000 0.975 266 Y HN 0.747 nan 8.280 nan 0.000 0.492 267 E N 0.221 120.448 120.200 0.045 0.000 2.048 267 E HA -0.240 4.110 4.350 0.001 0.000 0.202 267 E C 2.519 179.042 176.600 -0.128 0.000 1.021 267 E CA 1.426 57.794 56.400 -0.054 0.000 0.825 267 E CB -1.454 28.277 29.700 0.051 0.000 0.756 267 E HN 0.630 nan 8.360 nan 0.000 0.454 268 G N 1.641 110.400 108.800 -0.068 0.000 2.469 268 G HA2 -0.314 3.647 3.960 0.001 0.000 0.220 268 G HA3 -0.314 3.647 3.960 0.001 0.000 0.220 268 G C 1.635 176.473 174.900 -0.103 0.000 1.136 268 G CA 1.263 46.322 45.100 -0.068 0.000 0.759 268 G HN 0.247 nan 8.290 nan 0.000 0.562 269 K N -0.225 120.090 120.400 -0.142 0.000 2.031 269 K HA 0.047 4.368 4.320 0.001 0.000 0.205 269 K C 2.627 179.097 176.600 -0.217 0.000 1.049 269 K CA 0.947 57.137 56.287 -0.162 0.000 0.939 269 K CB -0.374 32.028 32.500 -0.162 0.000 0.717 269 K HN 0.185 nan 8.250 nan 0.000 0.438 270 V N 2.140 121.852 119.914 -0.337 0.000 2.255 270 V HA -0.303 3.818 4.120 0.001 0.000 0.247 270 V C 2.386 178.366 176.094 -0.190 0.000 1.051 270 V CA 1.835 63.941 62.300 -0.323 0.000 1.018 270 V CB -0.423 31.118 31.823 -0.470 0.000 0.641 270 V HN 0.343 nan 8.190 nan 0.000 0.445 271 K N -0.108 120.198 120.400 -0.157 0.000 2.113 271 K HA -0.226 4.095 4.320 0.001 0.000 0.208 271 K C 2.162 178.714 176.600 -0.080 0.000 1.047 271 K CA 1.656 57.886 56.287 -0.095 0.000 0.928 271 K CB -0.324 32.133 32.500 -0.071 0.000 0.716 271 K HN 0.458 nan 8.250 nan 0.000 0.446 272 A N 1.089 123.857 122.820 -0.088 0.000 1.873 272 A HA -0.121 4.200 4.320 0.001 0.000 0.215 272 A C 2.104 179.645 177.584 -0.072 0.000 1.186 272 A CA 1.242 53.237 52.037 -0.070 0.000 0.616 272 A CB -0.556 18.404 19.000 -0.067 0.000 0.823 272 A HN 0.301 nan 8.150 nan 0.000 0.442 273 L N -1.193 119.971 121.223 -0.098 0.000 2.056 273 L HA -0.162 4.178 4.340 0.001 0.000 0.207 273 L C 2.884 179.712 176.870 -0.071 0.000 1.078 273 L CA 1.327 56.109 54.840 -0.096 0.000 0.749 273 L CB -0.426 41.553 42.059 -0.133 0.000 0.901 273 L HN 0.344 nan 8.230 nan 0.000 0.433 274 R N 0.383 120.839 120.500 -0.072 0.000 2.081 274 R HA -0.187 4.154 4.340 0.001 0.000 0.235 274 R C 2.055 178.334 176.300 -0.035 0.000 1.131 274 R CA 1.734 57.804 56.100 -0.050 0.000 0.960 274 R CB -0.314 29.956 30.300 -0.052 0.000 0.856 274 R HN 0.552 nan 8.270 nan 0.000 0.436 275 E N 0.148 120.327 120.200 -0.036 0.000 2.472 275 E HA -0.072 4.279 4.350 0.001 0.000 0.200 275 E C 1.233 177.822 176.600 -0.018 0.000 1.046 275 E CA 0.900 57.286 56.400 -0.024 0.000 0.871 275 E CB 0.104 29.790 29.700 -0.024 0.000 0.806 275 E HN 0.286 nan 8.360 nan 0.000 0.533 276 A N 1.089 123.897 122.820 -0.021 0.000 2.267 276 A HA 0.435 4.755 4.320 0.001 0.000 0.213 276 A C 1.757 179.340 177.584 -0.001 0.000 1.192 276 A CA 0.399 52.430 52.037 -0.011 0.000 0.851 276 A CB 0.039 19.028 19.000 -0.018 0.000 0.881 276 A HN 0.459 nan 8.150 nan 0.000 0.494 277 G N -1.302 107.494 108.800 -0.007 0.000 2.134 277 G HA2 -0.133 3.827 3.960 0.001 0.000 0.209 277 G HA3 -0.133 3.827 3.960 0.001 0.000 0.209 277 G C -0.033 174.868 174.900 0.002 0.000 0.993 277 G CA -0.016 45.085 45.100 0.001 0.000 0.669 277 G HN 0.719 nan 8.290 nan 0.000 0.519 278 V N 1.203 121.109 119.914 -0.014 0.000 2.439 278 V HA 0.423 4.544 4.120 0.001 0.000 0.282 278 V C 0.389 176.469 176.094 -0.023 0.000 1.039 278 V CA -0.862 61.425 62.300 -0.022 0.000 0.913 278 V CB 1.773 33.564 31.823 -0.054 0.000 0.983 278 V HN 0.280 nan 8.190 nan 0.000 0.460 279 E N 3.605 123.797 120.200 -0.012 0.000 2.003 279 E HA 0.196 4.546 4.350 0.001 0.000 0.279 279 E C -0.644 175.951 176.600 -0.008 0.000 1.132 279 E CA -0.070 56.327 56.400 -0.005 0.000 0.888 279 E CB 1.384 31.087 29.700 0.005 0.000 1.056 279 E HN 0.402 nan 8.360 nan 0.000 0.399 280 V N 2.609 122.516 119.914 -0.012 0.000 2.465 280 V HA 0.311 4.432 4.120 0.001 0.000 0.279 280 V C 0.527 176.648 176.094 0.045 0.000 1.045 280 V CA -0.686 61.610 62.300 -0.007 0.000 0.938 280 V CB 1.328 33.119 31.823 -0.054 0.000 0.986 280 V HN 0.651 nan 8.190 nan 0.000 0.467 281 A N 3.875 126.758 122.820 0.105 0.000 2.331 281 A HA 0.499 4.820 4.320 0.001 0.000 0.283 281 A C 0.990 178.722 177.584 0.246 0.000 1.142 281 A CA -0.425 51.704 52.037 0.154 0.000 0.812 281 A CB 0.438 19.524 19.000 0.145 0.000 1.074 281 A HN 0.844 nan 8.150 nan 0.000 0.497 282 E N 0.645 120.961 120.200 0.194 0.000 2.112 282 E HA -0.025 4.326 4.350 0.001 0.000 0.190 282 E C 0.626 177.416 176.600 0.316 0.000 0.979 282 E CA 1.322 57.858 56.400 0.227 0.000 0.814 282 E CB 0.081 29.872 29.700 0.152 0.000 0.762 282 E HN 0.634 nan 8.360 nan 0.000 0.460 283 T N -0.540 114.136 114.554 0.203 0.000 2.906 283 T HA 0.305 4.656 4.350 0.001 0.000 0.295 283 T C -2.305 172.215 174.700 -0.301 0.000 1.075 283 T CA -2.338 59.799 62.100 0.063 0.000 1.005 283 T CB 1.819 70.798 68.868 0.185 0.000 1.136 283 T HN -0.331 nan 8.240 nan 0.000 0.498 284 P HA 0.014 nan 4.420 nan 0.000 0.218 284 P C 0.887 177.862 177.300 -0.540 0.000 1.148 284 P CA 1.028 63.588 63.100 -0.900 0.000 0.822 284 P CB -0.057 31.021 31.700 -1.036 0.000 0.784 285 F N -0.290 119.569 119.950 -0.152 0.000 2.494 285 F HA -0.077 4.451 4.527 0.001 0.000 0.298 285 F C 1.975 177.740 175.800 -0.060 0.000 1.106 285 F CA 1.019 58.970 58.000 -0.081 0.000 1.452 285 F CB -1.061 37.908 39.000 -0.051 0.000 1.085 285 F HN 0.048 nan 8.300 nan 0.000 0.569 286 E N -0.278 119.961 120.200 0.066 0.000 2.385 286 E HA -0.034 4.317 4.350 0.001 0.000 0.194 286 E C 2.296 178.904 176.600 0.014 0.000 1.013 286 E CA 0.210 56.642 56.400 0.053 0.000 0.866 286 E CB 0.071 29.809 29.700 0.064 0.000 0.832 286 E HN 0.200 nan 8.360 nan 0.000 0.500 287 V N 1.704 121.599 119.914 -0.031 0.000 2.287 287 V HA -0.211 3.909 4.120 0.001 0.000 0.248 287 V C -0.812 175.272 176.094 -0.016 0.000 1.053 287 V CA 2.007 64.290 62.300 -0.030 0.000 1.027 287 V CB -1.323 30.459 31.823 -0.068 0.000 0.646 287 V HN 0.194 nan 8.190 nan 0.000 0.447 288 P HA -0.155 nan 4.420 nan 0.000 0.215 288 P C 1.734 179.032 177.300 -0.003 0.000 1.157 288 P CA 1.305 64.397 63.100 -0.013 0.000 0.874 288 P CB -0.010 31.682 31.700 -0.014 0.000 0.790 289 E N -0.699 119.505 120.200 0.006 0.000 2.150 289 E HA -0.087 4.263 4.350 0.001 0.000 0.193 289 E C 2.051 178.656 176.600 0.008 0.000 0.985 289 E CA 0.833 57.238 56.400 0.008 0.000 0.814 289 E CB -0.717 28.992 29.700 0.015 0.000 0.752 289 E HN 0.276 nan 8.360 nan 0.000 0.466 290 L N 0.010 121.239 121.223 0.010 0.000 2.083 290 L HA -0.155 4.186 4.340 0.001 0.000 0.209 290 L C 2.450 179.324 176.870 0.007 0.000 1.083 290 L CA 0.685 55.532 54.840 0.010 0.000 0.752 290 L CB -0.360 41.708 42.059 0.014 0.000 0.899 290 L HN 0.005 nan 8.230 nan 0.000 0.433 291 V N -0.384 119.532 119.914 0.002 0.000 2.323 291 V HA -0.245 3.875 4.120 0.001 0.000 0.244 291 V C 2.623 178.718 176.094 0.002 0.000 1.041 291 V CA 1.583 63.883 62.300 0.001 0.000 1.025 291 V CB -0.613 31.207 31.823 -0.005 0.000 0.656 291 V HN 0.424 nan 8.190 nan 0.000 0.451 292 R N 0.211 120.711 120.500 -0.000 0.000 2.103 292 R HA -0.230 4.111 4.340 0.001 0.000 0.242 292 R C 2.374 178.676 176.300 0.002 0.000 1.142 292 R CA 1.931 58.031 56.100 -0.000 0.000 0.960 292 R CB -0.141 30.158 30.300 -0.002 0.000 0.858 292 R HN 0.485 nan 8.270 nan 0.000 0.439 293 K N -0.475 119.927 120.400 0.004 0.000 2.031 293 K HA -0.036 4.285 4.320 0.001 0.000 0.205 293 K C 2.081 178.684 176.600 0.005 0.000 1.049 293 K CA 1.204 57.493 56.287 0.004 0.000 0.939 293 K CB -0.141 32.362 32.500 0.006 0.000 0.717 293 K HN 0.188 nan 8.250 nan 0.000 0.438 294 A N 1.521 124.345 122.820 0.007 0.000 2.024 294 A HA -0.096 4.224 4.320 0.001 0.000 0.220 294 A C 1.243 178.831 177.584 0.006 0.000 1.164 294 A CA 1.073 53.114 52.037 0.008 0.000 0.643 294 A CB -0.558 18.450 19.000 0.013 0.000 0.806 294 A HN 0.115 nan 8.150 nan 0.000 0.451 295 L N 0.000 121.226 121.223 0.005 0.000 2.949 295 L HA 0.000 4.341 4.340 0.001 0.000 0.249 295 L CA 0.000 54.842 54.840 0.004 0.000 0.813 295 L CB 0.000 42.061 42.059 0.004 0.000 0.961 295 L HN 0.000 nan 8.230 nan 0.000 0.502