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 3fd5_1_A DATA FIRST_RESID 9 DATA SEQUENCE PESYELDKSF RLTRFTELKG TGCKVPQDVL QKLLESLXXX XXXXXXXXXX DATA SEQUENCE XXMPRLGIGM DTCVIPLRHG GLSLVQTTDY IYPIVDDPYM MGRIACANVL DATA SEQUENCE SDLYAMGVTE CDNMLMLLGV SNKMTDRERD KVMPLIIQGF KDAAEEAGTS DATA SEQUENCE VTGGQTVLNP WIVLGGVATT VCQPNEFIMP DNAVPGDVLV LTKPLGTQVA DATA SEQUENCE VAVHQWXXXX XXXXXXXXVV TQEDVELAYQ EAMMNMARLN RTAAGLMHTF DATA SEQUENCE NAHAATDITG FGILGHAQNL AKQQRNEVSF VIHNLPVLAK MAAVSKACGN DATA SEQUENCE MFGLMHGTCP ETSGGLLICL PREQAARFCA EIKSPXXXEG HQAWIIGIVE DATA SEQUENCE KGNRTARIID KPRIIEVAP 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 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.424 177.300 0.206 0.000 1.155 9 P CA 0.000 63.238 63.100 0.230 0.000 0.800 9 P CB 0.000 31.864 31.700 0.273 0.000 0.726 10 E N 1.503 121.794 120.200 0.151 0.000 2.339 10 E HA -0.090 4.260 4.350 0.000 0.000 0.201 10 E C 1.182 177.836 176.600 0.090 0.000 1.015 10 E CA 1.483 57.947 56.400 0.106 0.000 0.841 10 E CB -0.205 29.542 29.700 0.078 0.000 0.754 10 E HN 0.437 nan 8.360 nan 0.000 0.508 11 S N -0.063 115.712 115.700 0.124 0.000 2.474 11 S HA -0.100 4.370 4.470 0.000 0.000 0.235 11 S C 0.644 175.159 174.600 -0.141 0.000 0.997 11 S CA 0.707 58.910 58.200 0.005 0.000 0.949 11 S CB -0.058 63.157 63.200 0.025 0.000 0.766 11 S HN 0.336 nan 8.310 nan 0.000 0.517 12 Y N 0.914 121.210 120.300 -0.007 0.000 2.617 12 Y HA 0.438 4.988 4.550 0.000 0.000 0.328 12 Y C 0.920 176.793 175.900 -0.046 0.000 0.946 12 Y CA -0.077 58.006 58.100 -0.028 0.000 1.241 12 Y CB -0.643 37.791 38.460 -0.043 0.000 1.226 12 Y HN 0.256 nan 8.280 nan 0.000 0.582 13 E N -1.140 119.098 120.200 0.064 0.000 2.403 13 E HA -0.141 4.210 4.350 0.000 0.000 0.241 13 E C -0.535 176.080 176.600 0.025 0.000 1.201 13 E CA 1.201 57.622 56.400 0.034 0.000 0.721 13 E CB -2.339 27.372 29.700 0.020 0.000 1.245 13 E HN 0.654 nan 8.360 nan 0.000 0.392 14 L N -0.384 120.859 121.223 0.032 0.000 2.330 14 L HA 0.771 5.111 4.340 0.000 0.000 0.271 14 L C 0.486 177.399 176.870 0.071 0.000 1.013 14 L CA -0.467 54.365 54.840 -0.012 0.000 0.816 14 L CB 1.378 43.336 42.059 -0.169 0.000 1.287 14 L HN 0.301 nan 8.230 nan 0.000 0.435 15 D N 1.949 122.417 120.400 0.113 0.000 2.629 15 D HA 0.197 4.837 4.640 0.000 0.000 0.228 15 D C 1.556 177.953 176.300 0.162 0.000 1.127 15 D CA 1.030 55.119 54.000 0.148 0.000 0.855 15 D CB 0.963 41.881 40.800 0.197 0.000 1.180 15 D HN 0.877 nan 8.370 nan 0.000 0.484 16 K N 1.001 121.469 120.400 0.113 0.000 2.281 16 K HA -0.143 4.178 4.320 0.000 0.000 0.203 16 K C 1.719 178.384 176.600 0.108 0.000 1.046 16 K CA 1.736 58.084 56.287 0.102 0.000 0.938 16 K CB -0.495 32.046 32.500 0.068 0.000 0.737 16 K HN 0.532 nan 8.250 nan 0.000 0.458 17 S N -1.118 114.650 115.700 0.112 0.000 2.557 17 S HA 0.307 4.777 4.470 0.000 0.000 0.223 17 S C 0.243 174.900 174.600 0.094 0.000 0.969 17 S CA -0.727 57.519 58.200 0.076 0.000 0.927 17 S CB -0.703 62.525 63.200 0.047 0.000 0.806 17 S HN 0.413 nan 8.310 nan 0.000 0.489 18 F N 3.567 123.539 119.950 0.038 0.000 2.541 18 F HA 0.504 5.031 4.527 0.000 0.000 0.378 18 F C 0.553 176.371 175.800 0.030 0.000 1.068 18 F CA -0.043 57.989 58.000 0.052 0.000 1.199 18 F CB 0.208 39.268 39.000 0.101 0.000 1.091 18 F HN 0.320 nan 8.300 nan 0.000 0.555 19 R N 6.207 126.283 120.500 -0.706 0.000 2.451 19 R HA 0.480 4.820 4.340 0.000 0.000 0.307 19 R C -0.017 175.839 176.300 -0.740 0.000 0.965 19 R CA -0.428 55.357 56.100 -0.524 0.000 0.865 19 R CB 0.685 30.792 30.300 -0.323 0.000 1.174 19 R HN 0.935 nan 8.270 nan 0.000 0.455 20 L N 2.187 123.179 121.223 -0.385 0.000 2.043 20 L HA -0.145 4.195 4.340 0.000 0.000 0.212 20 L C 2.543 179.370 176.870 -0.072 0.000 1.075 20 L CA 3.364 58.149 54.840 -0.092 0.000 0.752 20 L CB -0.038 42.096 42.059 0.126 0.000 0.891 20 L HN 0.892 nan 8.230 nan 0.000 0.432 21 T N -3.652 110.823 114.554 -0.130 0.000 3.163 21 T HA -0.149 4.202 4.350 0.000 0.000 0.260 21 T C 1.903 176.449 174.700 -0.257 0.000 1.156 21 T CA 0.716 62.744 62.100 -0.120 0.000 1.072 21 T CB -0.605 68.226 68.868 -0.061 0.000 0.937 21 T HN 0.414 nan 8.240 nan 0.000 0.528 22 R N 0.292 120.508 120.500 -0.473 0.000 2.193 22 R HA 0.029 4.369 4.340 0.000 0.000 0.229 22 R C 0.169 176.110 176.300 -0.598 0.000 1.110 22 R CA 0.831 56.556 56.100 -0.625 0.000 0.988 22 R CB -0.346 29.404 30.300 -0.916 0.000 0.871 22 R HN 0.446 nan 8.270 nan 0.000 0.458 23 F N 0.299 120.144 119.950 -0.174 0.000 2.974 23 F HA 0.326 4.853 4.527 0.000 0.000 0.292 23 F C 0.258 175.846 175.800 -0.353 0.000 1.209 23 F CA 0.020 57.946 58.000 -0.123 0.000 1.366 23 F CB 0.564 39.560 39.000 -0.005 0.000 1.033 23 F HN -0.114 nan 8.300 nan 0.000 0.516 24 T N -0.742 113.429 114.554 -0.638 0.000 2.658 24 T HA 0.637 4.987 4.350 0.000 0.000 0.305 24 T C -1.627 172.372 174.700 -1.167 0.000 1.551 24 T CA -0.140 60.975 62.100 -1.643 0.000 0.985 24 T CB 1.230 69.502 68.868 -0.994 0.000 1.731 24 T HN 0.140 nan 8.240 nan 0.000 0.486 25 E N 1.120 120.564 120.200 -1.259 0.000 2.218 25 E HA 0.674 5.024 4.350 0.000 0.000 0.263 25 E C -1.023 175.412 176.600 -0.275 0.000 0.879 25 E CA -0.665 55.454 56.400 -0.468 0.000 0.762 25 E CB 1.424 31.050 29.700 -0.123 0.000 1.166 25 E HN 0.670 nan 8.360 nan 0.000 0.415 26 L N 2.204 123.351 121.223 -0.127 0.000 2.410 26 L HA 0.407 4.747 4.340 0.000 0.000 0.273 26 L C -0.205 176.686 176.870 0.035 0.000 1.144 26 L CA 0.282 55.113 54.840 -0.015 0.000 0.863 26 L CB 0.569 42.663 42.059 0.058 0.000 1.140 26 L HN 0.593 nan 8.230 nan 0.000 0.463 27 K N 3.625 124.061 120.400 0.059 0.000 2.507 27 K HA 0.360 4.680 4.320 0.000 0.000 0.252 27 K C 0.908 177.552 176.600 0.074 0.000 0.943 27 K CA -0.201 56.122 56.287 0.061 0.000 0.808 27 K CB 1.630 34.174 32.500 0.073 0.000 1.142 27 K HN 0.719 nan 8.250 nan 0.000 0.426 28 G N 1.153 109.962 108.800 0.016 0.000 2.499 28 G HA2 -0.270 3.690 3.960 0.000 0.000 0.221 28 G HA3 -0.270 3.690 3.960 0.000 0.000 0.221 28 G C 1.081 176.037 174.900 0.094 0.000 1.109 28 G CA 1.556 46.646 45.100 -0.018 0.000 0.749 28 G HN 0.673 nan 8.290 nan 0.000 0.568 29 T N -1.852 112.742 114.554 0.067 0.000 3.086 29 T HA 0.473 4.823 4.350 0.000 0.000 0.250 29 T C 1.298 176.067 174.700 0.115 0.000 1.074 29 T CA 0.683 62.840 62.100 0.095 0.000 0.988 29 T CB 0.260 69.170 68.868 0.069 0.000 0.988 29 T HN 1.391 nan 8.240 nan 0.000 0.530 30 G N 0.171 109.040 108.800 0.115 0.000 2.782 30 G HA2 -0.219 3.741 3.960 0.000 0.000 0.228 30 G HA3 -0.219 3.741 3.960 0.000 0.000 0.228 30 G C 0.515 175.493 174.900 0.131 0.000 1.372 30 G CA -0.448 44.720 45.100 0.114 0.000 0.862 30 G HN 0.445 nan 8.290 nan 0.000 0.547 31 C N 0.557 119.944 119.300 0.145 0.000 3.065 31 C HA 0.320 4.780 4.460 0.000 0.000 0.285 31 C C 1.395 176.475 174.990 0.149 0.000 1.257 31 C CA -0.023 59.121 59.018 0.209 0.000 1.691 31 C CB -0.931 27.047 27.740 0.396 0.000 2.089 31 C HN 0.578 nan 8.230 nan 0.000 0.630 32 K N 1.612 122.055 120.400 0.072 0.000 2.436 32 K HA 0.209 4.529 4.320 0.000 0.000 0.275 32 K C -0.135 176.552 176.600 0.144 0.000 0.999 32 K CA 0.061 56.374 56.287 0.043 0.000 0.980 32 K CB 0.607 33.064 32.500 -0.072 0.000 0.919 32 K HN 0.029 nan 8.250 nan 0.000 0.484 33 V N 5.323 125.320 119.914 0.139 0.000 2.585 33 V HA 0.021 4.141 4.120 0.000 0.000 0.296 33 V C -1.923 174.300 176.094 0.215 0.000 1.035 33 V CA -1.388 61.001 62.300 0.147 0.000 1.084 33 V CB 0.401 32.292 31.823 0.112 0.000 0.953 33 V HN 0.704 nan 8.190 nan 0.000 0.483 34 P HA 0.030 nan 4.420 nan 0.000 0.267 34 P C 0.694 177.958 177.300 -0.060 0.000 1.200 34 P CA 0.116 63.248 63.100 0.054 0.000 0.772 34 P CB 0.464 32.162 31.700 -0.003 0.000 0.855 35 Q N 1.708 121.254 119.800 -0.423 0.000 2.133 35 Q HA -0.273 4.067 4.340 0.000 0.000 0.208 35 Q C 1.527 177.387 176.000 -0.234 0.000 0.991 35 Q CA 2.132 57.588 55.803 -0.577 0.000 0.867 35 Q CB -0.142 28.018 28.738 -0.964 0.000 0.911 35 Q HN 0.601 nan 8.270 nan 0.000 0.417 36 D N -1.272 119.019 120.400 -0.182 0.000 2.194 36 D HA -0.106 4.534 4.640 0.000 0.000 0.204 36 D C 1.782 178.048 176.300 -0.057 0.000 0.964 36 D CA 0.973 54.908 54.000 -0.108 0.000 0.846 36 D CB -0.290 40.452 40.800 -0.096 0.000 0.962 36 D HN 0.201 nan 8.370 nan 0.000 0.490 37 V N 1.053 120.945 119.914 -0.037 0.000 2.255 37 V HA -0.190 3.930 4.120 0.000 0.000 0.243 37 V C 2.741 178.839 176.094 0.006 0.000 1.038 37 V CA 1.127 63.423 62.300 -0.007 0.000 1.008 37 V CB -0.776 31.055 31.823 0.012 0.000 0.645 37 V HN 0.132 nan 8.190 nan 0.000 0.449 38 L N 0.065 121.301 121.223 0.022 0.000 2.103 38 L HA -0.298 4.042 4.340 0.000 0.000 0.215 38 L C 2.463 179.348 176.870 0.025 0.000 1.080 38 L CA 2.085 56.952 54.840 0.045 0.000 0.764 38 L CB -0.805 41.311 42.059 0.094 0.000 0.890 38 L HN 0.388 nan 8.230 nan 0.000 0.435 39 Q N -1.053 118.748 119.800 0.002 0.000 2.084 39 Q HA -0.237 4.103 4.340 0.000 0.000 0.202 39 Q C 2.384 178.383 176.000 -0.001 0.000 0.978 39 Q CA 2.370 58.171 55.803 -0.003 0.000 0.844 39 Q CB -0.149 28.576 28.738 -0.023 0.000 0.898 39 Q HN 0.675 nan 8.270 nan 0.000 0.426 40 K N 0.850 121.247 120.400 -0.004 0.000 2.057 40 K HA -0.113 4.207 4.320 0.000 0.000 0.207 40 K C 1.759 178.363 176.600 0.006 0.000 1.049 40 K CA 1.335 57.621 56.287 -0.001 0.000 0.931 40 K CB -1.032 31.465 32.500 -0.004 0.000 0.714 40 K HN 0.196 nan 8.250 nan 0.000 0.440 41 L N -0.114 121.117 121.223 0.013 0.000 2.046 41 L HA -0.041 4.299 4.340 0.000 0.000 0.208 41 L C 2.554 179.435 176.870 0.019 0.000 1.077 41 L CA 1.038 55.889 54.840 0.018 0.000 0.747 41 L CB -0.224 41.851 42.059 0.027 0.000 0.896 41 L HN 0.261 nan 8.230 nan 0.000 0.432 42 L N -0.169 121.066 121.223 0.021 0.000 2.558 42 L HA -0.048 4.292 4.340 0.000 0.000 0.225 42 L C 2.124 179.002 176.870 0.015 0.000 1.128 42 L CA 0.145 54.998 54.840 0.021 0.000 0.868 42 L CB -0.301 41.775 42.059 0.028 0.000 1.006 42 L HN 0.382 nan 8.230 nan 0.000 0.454 43 E N -0.259 119.947 120.200 0.010 0.000 2.516 43 E HA -0.106 4.245 4.350 0.000 0.000 0.199 43 E C 1.672 178.276 176.600 0.006 0.000 1.069 43 E CA 0.930 57.333 56.400 0.006 0.000 0.876 43 E CB -0.096 29.605 29.700 0.001 0.000 0.843 43 E HN 0.395 nan 8.360 nan 0.000 0.530 44 S N 0.274 115.978 115.700 0.008 0.000 2.436 44 S HA 0.002 4.472 4.470 0.000 0.000 0.228 44 S C 0.884 175.489 174.600 0.008 0.000 1.014 44 S CA 0.104 58.308 58.200 0.007 0.000 0.950 44 S CB -0.031 63.174 63.200 0.008 0.000 0.784 44 S HN 0.067 nan 8.310 nan 0.000 0.504 62 P HA 0.484 nan 4.420 nan 0.000 0.269 62 P C -1.070 176.296 177.300 0.111 0.000 1.215 62 P CA -0.364 62.819 63.100 0.139 0.000 0.780 62 P CB 0.553 32.384 31.700 0.219 0.000 0.898 63 R N 1.623 122.166 120.500 0.070 0.000 2.538 63 R HA 0.617 4.957 4.340 0.000 0.000 0.292 63 R C -2.121 174.192 176.300 0.023 0.000 1.008 63 R CA -0.618 55.501 56.100 0.031 0.000 0.896 63 R CB 0.549 30.863 30.300 0.023 0.000 1.187 63 R HN 0.314 nan 8.270 nan 0.000 0.440 64 L N 4.214 125.436 121.223 -0.003 0.000 2.343 64 L HA 0.758 5.099 4.340 0.000 0.000 0.278 64 L C 0.164 177.029 176.870 -0.009 0.000 0.996 64 L CA 0.019 54.859 54.840 -0.000 0.000 0.831 64 L CB 1.799 43.853 42.059 -0.008 0.000 1.232 64 L HN 0.879 nan 8.230 nan 0.000 0.413 65 G N 4.389 113.191 108.800 0.003 0.000 2.773 65 G HA2 0.384 4.344 3.960 0.000 0.000 0.186 65 G HA3 0.384 4.344 3.960 0.000 0.000 0.186 65 G C 0.027 174.933 174.900 0.010 0.000 1.411 65 G CA -0.787 44.315 45.100 0.003 0.000 1.054 65 G HN 0.499 nan 8.290 nan 0.000 0.579 66 I N 0.868 121.447 120.570 0.014 0.000 2.648 66 I HA 0.336 4.506 4.170 0.000 0.000 0.284 66 I C 1.328 177.463 176.117 0.030 0.000 1.153 66 I CA 1.860 63.174 61.300 0.023 0.000 1.426 66 I CB 1.078 39.093 38.000 0.024 0.000 1.381 66 I HN 0.811 nan 8.210 nan 0.000 0.571 67 G N 4.696 113.522 108.800 0.043 0.000 2.273 67 G HA2 -0.106 3.854 3.960 0.000 0.000 0.162 67 G HA3 -0.106 3.854 3.960 0.000 0.000 0.162 67 G C -0.040 174.901 174.900 0.068 0.000 1.006 67 G CA -0.544 44.588 45.100 0.053 0.000 0.704 67 G HN 0.369 nan 8.290 nan 0.000 0.487 68 M N -0.444 119.194 119.600 0.063 0.000 2.631 68 M HA 0.469 4.949 4.480 0.000 0.000 0.279 68 M C 0.460 176.798 176.300 0.064 0.000 1.179 68 M CA -0.259 55.085 55.300 0.074 0.000 1.222 68 M CB -0.381 32.256 32.600 0.062 0.000 1.709 68 M HN -0.100 nan 8.290 nan 0.000 0.678 69 D N 0.369 120.797 120.400 0.046 0.000 2.259 69 D HA 0.048 4.688 4.640 0.000 0.000 0.216 69 D C 0.676 176.973 176.300 -0.007 0.000 0.961 69 D CA 1.104 55.117 54.000 0.020 0.000 0.878 69 D CB 0.494 41.303 40.800 0.015 0.000 1.009 69 D HN 0.671 nan 8.370 nan 0.000 0.490 70 T N -2.332 112.215 114.554 -0.012 0.000 2.940 70 T HA 0.591 4.941 4.350 0.000 0.000 0.288 70 T C 0.320 174.998 174.700 -0.037 0.000 1.045 70 T CA -0.999 61.078 62.100 -0.037 0.000 1.018 70 T CB 1.602 70.432 68.868 -0.064 0.000 1.151 70 T HN 0.259 nan 8.240 nan 0.000 0.529 71 C N 0.797 120.067 119.300 -0.050 0.000 2.382 71 C HA 0.861 5.321 4.460 0.000 0.000 0.363 71 C C 0.351 175.275 174.990 -0.111 0.000 1.213 71 C CA -0.599 58.386 59.018 -0.056 0.000 2.363 71 C CB 0.080 27.797 27.740 -0.039 0.000 2.397 71 C HN 0.744 nan 8.230 nan 0.000 0.573 72 V N 5.156 124.998 119.914 -0.121 0.000 2.385 72 V HA 0.322 4.442 4.120 0.000 0.000 0.277 72 V C -0.626 175.398 176.094 -0.117 0.000 1.012 72 V CA -0.080 62.096 62.300 -0.206 0.000 0.832 72 V CB 0.739 32.395 31.823 -0.278 0.000 1.028 72 V HN 0.692 nan 8.190 nan 0.000 0.436 73 I N 6.387 126.897 120.570 -0.099 0.000 2.330 73 I HA 0.398 4.568 4.170 0.000 0.000 0.286 73 I C -2.420 173.680 176.117 -0.028 0.000 1.025 73 I CA -2.789 58.483 61.300 -0.046 0.000 1.197 73 I CB 1.504 39.484 38.000 -0.033 0.000 1.358 73 I HN 0.302 nan 8.210 nan 0.000 0.467 74 P HA 0.200 nan 4.420 nan 0.000 0.265 74 P C -0.323 176.982 177.300 0.008 0.000 1.193 74 P CA 0.197 63.309 63.100 0.019 0.000 0.765 74 P CB 0.685 32.403 31.700 0.029 0.000 0.823 75 L N 1.835 123.067 121.223 0.016 0.000 2.335 75 L HA 0.651 4.991 4.340 0.000 0.000 0.268 75 L C 2.111 178.952 176.870 -0.049 0.000 1.016 75 L CA -0.931 53.908 54.840 -0.001 0.000 0.805 75 L CB 0.561 42.649 42.059 0.048 0.000 1.311 75 L HN 0.145 nan 8.230 nan 0.000 0.456 76 R N -0.726 119.675 120.500 -0.164 0.000 2.153 76 R HA 0.001 4.341 4.340 0.000 0.000 0.218 76 R C 0.738 176.872 176.300 -0.277 0.000 1.072 76 R CA 0.899 56.837 56.100 -0.270 0.000 0.990 76 R CB -1.112 28.941 30.300 -0.412 0.000 0.889 76 R HN 0.561 nan 8.270 nan 0.000 0.452 77 H N -0.619 118.463 119.070 0.019 0.000 2.620 77 H HA 0.381 4.937 4.556 0.000 0.000 0.313 77 H C 1.241 176.584 175.328 0.025 0.000 1.075 77 H CA -0.132 55.928 56.048 0.020 0.000 1.397 77 H CB 1.270 31.042 29.762 0.017 0.000 1.446 77 H HN 0.484 nan 8.280 nan 0.000 0.493 78 G N 2.642 111.524 108.800 0.136 0.000 2.244 78 G HA2 -0.325 3.635 3.960 0.000 0.000 0.274 78 G HA3 -0.325 3.635 3.960 0.000 0.000 0.274 78 G C 1.207 176.150 174.900 0.071 0.000 1.002 78 G CA 0.918 46.072 45.100 0.090 0.000 0.740 78 G HN 1.332 nan 8.290 nan 0.000 0.516 79 G N -1.949 106.890 108.800 0.064 0.000 2.153 79 G HA2 -0.211 3.749 3.960 0.000 0.000 0.252 79 G HA3 -0.211 3.749 3.960 0.000 0.000 0.252 79 G C 0.423 175.378 174.900 0.092 0.000 0.994 79 G CA 0.710 45.849 45.100 0.064 0.000 0.698 79 G HN 1.330 nan 8.290 nan 0.000 0.521 80 L N 0.318 121.600 121.223 0.098 0.000 2.439 80 L HA 0.692 5.032 4.340 0.000 0.000 0.261 80 L C 0.651 177.585 176.870 0.108 0.000 1.153 80 L CA -0.458 54.451 54.840 0.116 0.000 0.808 80 L CB 1.547 43.670 42.059 0.106 0.000 1.126 80 L HN 0.113 nan 8.230 nan 0.000 0.460 81 S N 1.297 117.062 115.700 0.109 0.000 2.536 81 S HA 0.495 4.965 4.470 0.000 0.000 0.287 81 S C -0.982 173.599 174.600 -0.031 0.000 1.101 81 S CA -0.547 57.667 58.200 0.024 0.000 0.950 81 S CB 1.947 65.126 63.200 -0.034 0.000 1.056 81 S HN 0.362 nan 8.310 nan 0.000 0.481 82 L N 4.220 125.415 121.223 -0.047 0.000 2.283 82 L HA 0.529 4.869 4.340 0.000 0.000 0.287 82 L C -1.122 175.686 176.870 -0.104 0.000 1.073 82 L CA 0.015 54.826 54.840 -0.049 0.000 0.822 82 L CB 0.349 42.394 42.059 -0.022 0.000 1.186 82 L HN 0.438 nan 8.230 nan 0.000 0.436 83 V N 6.628 126.474 119.914 -0.114 0.000 2.334 83 V HA 0.525 4.645 4.120 0.000 0.000 0.281 83 V C -0.143 175.901 176.094 -0.084 0.000 1.016 83 V CA -0.411 61.801 62.300 -0.147 0.000 0.832 83 V CB 1.037 32.733 31.823 -0.212 0.000 0.999 83 V HN 0.908 nan 8.190 nan 0.000 0.439 84 Q N 2.842 122.598 119.800 -0.073 0.000 2.553 84 Q HA 0.886 5.226 4.340 0.000 0.000 0.293 84 Q C -0.972 175.000 176.000 -0.045 0.000 1.038 84 Q CA -0.918 54.855 55.803 -0.051 0.000 0.777 84 Q CB 2.744 31.463 28.738 -0.033 0.000 1.487 84 Q HN 0.465 nan 8.270 nan 0.000 0.426 85 T N -0.403 114.128 114.554 -0.038 0.000 2.957 85 T HA 0.539 4.889 4.350 0.000 0.000 0.336 85 T C -1.787 172.902 174.700 -0.018 0.000 1.462 85 T CA -0.134 61.945 62.100 -0.035 0.000 1.073 85 T CB 2.298 71.130 68.868 -0.060 0.000 1.319 85 T HN 0.744 nan 8.240 nan 0.000 0.485 86 T N 2.317 116.868 114.554 -0.004 0.000 2.900 86 T HA 0.706 5.056 4.350 0.000 0.000 0.303 86 T C -2.137 172.575 174.700 0.020 0.000 1.142 86 T CA -0.439 61.675 62.100 0.024 0.000 1.007 86 T CB 1.667 70.563 68.868 0.046 0.000 1.156 86 T HN 0.659 nan 8.240 nan 0.000 0.490 87 D N 0.996 121.425 120.400 0.049 0.000 2.623 87 D HA 0.453 5.093 4.640 0.000 0.000 0.241 87 D C -1.725 174.643 176.300 0.114 0.000 1.241 87 D CA -0.070 53.932 54.000 0.004 0.000 0.788 87 D CB 2.104 42.868 40.800 -0.060 0.000 1.413 87 D HN 0.649 nan 8.370 nan 0.000 0.429 88 Y N -0.527 119.726 120.300 -0.078 0.000 2.552 88 Y HA 0.712 5.262 4.550 0.000 0.000 0.337 88 Y C -1.304 174.466 175.900 -0.216 0.000 1.094 88 Y CA -1.001 57.038 58.100 -0.103 0.000 1.028 88 Y CB 0.972 39.385 38.460 -0.078 0.000 1.321 88 Y HN 0.407 nan 8.280 nan 0.000 0.456 89 I N -0.913 119.592 120.570 -0.108 0.000 3.343 89 I HA 0.742 4.912 4.170 0.000 0.000 0.315 89 I C -1.708 174.247 176.117 -0.269 0.000 1.153 89 I CA -1.564 59.558 61.300 -0.296 0.000 0.952 89 I CB 2.368 40.287 38.000 -0.134 0.000 1.287 89 I HN 0.649 nan 8.210 nan 0.000 0.472 90 Y N -0.411 119.973 120.300 0.139 0.000 2.650 90 Y HA 0.652 5.202 4.550 0.000 0.000 0.331 90 Y C -2.484 173.451 175.900 0.059 0.000 1.082 90 Y CA -2.828 55.349 58.100 0.128 0.000 1.171 90 Y CB 0.013 38.524 38.460 0.085 0.000 1.326 90 Y HN 0.271 nan 8.280 nan 0.000 0.513 91 P HA 0.047 nan 4.420 nan 0.000 0.266 91 P C -0.178 177.168 177.300 0.078 0.000 1.195 91 P CA 0.754 63.929 63.100 0.126 0.000 0.768 91 P CB 0.654 32.426 31.700 0.119 0.000 0.838 92 I N 2.193 122.801 120.570 0.063 0.000 5.046 92 I HA 0.040 4.210 4.170 0.000 0.000 0.341 92 I C -0.148 176.015 176.117 0.076 0.000 1.257 92 I CA 0.402 61.731 61.300 0.048 0.000 1.421 92 I CB 0.976 38.992 38.000 0.026 0.000 1.495 92 I HN 0.151 nan 8.210 nan 0.000 0.518 93 V N -2.617 117.346 119.914 0.082 0.000 2.960 93 V HA 0.628 4.748 4.120 0.000 0.000 0.315 93 V C -0.118 176.074 176.094 0.163 0.000 1.087 93 V CA -0.510 61.881 62.300 0.152 0.000 0.982 93 V CB 1.871 33.682 31.823 -0.020 0.000 1.039 93 V HN -0.040 nan 8.190 nan 0.000 0.437 94 D N 0.916 121.464 120.400 0.247 0.000 2.342 94 D HA 0.181 4.821 4.640 0.000 0.000 0.221 94 D C -0.270 176.142 176.300 0.187 0.000 1.101 94 D CA 0.573 54.679 54.000 0.176 0.000 0.837 94 D CB 0.314 41.200 40.800 0.143 0.000 0.938 94 D HN 0.770 nan 8.370 nan 0.000 0.508 95 D N 0.429 120.933 120.400 0.173 0.000 2.454 95 D HA 0.151 4.791 4.640 0.000 0.000 0.225 95 D C -1.766 174.618 176.300 0.140 0.000 1.081 95 D CA -2.265 51.828 54.000 0.155 0.000 0.864 95 D CB 2.041 42.924 40.800 0.137 0.000 1.040 95 D HN -0.161 nan 8.370 nan 0.000 0.517 96 P HA -0.193 nan 4.420 nan 0.000 0.215 96 P C 1.215 178.587 177.300 0.119 0.000 1.157 96 P CA 1.059 64.237 63.100 0.129 0.000 0.874 96 P CB -0.018 31.743 31.700 0.102 0.000 0.790 97 Y N -0.445 119.873 120.300 0.030 0.000 2.128 97 Y HA -0.225 4.325 4.550 0.000 0.000 0.284 97 Y C 2.173 178.090 175.900 0.029 0.000 1.154 97 Y CA 1.787 59.907 58.100 0.034 0.000 1.149 97 Y CB -0.710 37.770 38.460 0.034 0.000 0.976 97 Y HN -0.197 nan 8.280 nan 0.000 0.505 98 M N -0.810 118.852 119.600 0.103 0.000 2.296 98 M HA -0.169 4.312 4.480 0.000 0.000 0.265 98 M C 2.164 178.413 176.300 -0.085 0.000 1.064 98 M CA 1.374 56.665 55.300 -0.015 0.000 1.109 98 M CB -1.004 31.619 32.600 0.039 0.000 1.396 98 M HN 0.498 nan 8.290 nan 0.000 0.430 99 M N 0.308 119.890 119.600 -0.030 0.000 2.175 99 M HA 0.031 4.511 4.480 0.000 0.000 0.264 99 M C 1.980 178.260 176.300 -0.032 0.000 1.063 99 M CA 1.511 56.802 55.300 -0.014 0.000 1.119 99 M CB -1.081 31.548 32.600 0.048 0.000 1.377 99 M HN 0.226 nan 8.290 nan 0.000 0.415 100 G N -0.504 108.262 108.800 -0.056 0.000 2.408 100 G HA2 -0.165 3.796 3.960 0.000 0.000 0.217 100 G HA3 -0.165 3.796 3.960 0.000 0.000 0.217 100 G C 1.748 176.539 174.900 -0.183 0.000 1.150 100 G CA 0.477 45.563 45.100 -0.024 0.000 0.776 100 G HN 0.439 nan 8.290 nan 0.000 0.542 101 R N -0.158 120.161 120.500 -0.302 0.000 2.073 101 R HA 0.020 4.361 4.340 0.000 0.000 0.234 101 R C 2.569 178.717 176.300 -0.253 0.000 1.134 101 R CA 1.251 57.163 56.100 -0.314 0.000 0.952 101 R CB -0.434 29.681 30.300 -0.309 0.000 0.850 101 R HN 0.367 nan 8.270 nan 0.000 0.433 102 I N 0.624 121.083 120.570 -0.185 0.000 2.226 102 I HA -0.264 3.906 4.170 0.000 0.000 0.245 102 I C 2.629 178.645 176.117 -0.170 0.000 1.100 102 I CA 1.197 62.406 61.300 -0.152 0.000 1.374 102 I CB -0.390 37.544 38.000 -0.109 0.000 1.057 102 I HN 0.203 nan 8.210 nan 0.000 0.413 103 A N -0.344 122.383 122.820 -0.156 0.000 1.908 103 A HA -0.315 4.005 4.320 0.000 0.000 0.218 103 A C 2.525 179.900 177.584 -0.348 0.000 1.181 103 A CA 2.163 54.126 52.037 -0.123 0.000 0.627 103 A CB -1.371 17.672 19.000 0.071 0.000 0.818 103 A HN 0.617 nan 8.150 nan 0.000 0.445 104 C N -1.096 117.749 119.300 -0.759 0.000 2.476 104 C HA 0.210 4.670 4.460 0.000 0.000 0.278 104 C C 3.209 177.935 174.990 -0.441 0.000 1.274 104 C CA 1.034 59.434 59.018 -1.029 0.000 1.713 104 C CB -1.297 25.646 27.740 -1.327 0.000 2.039 104 C HN 0.698 nan 8.230 nan 0.000 0.484 105 A N 0.611 123.252 122.820 -0.298 0.000 1.948 105 A HA -0.261 4.059 4.320 0.000 0.000 0.220 105 A C 1.925 179.435 177.584 -0.123 0.000 1.177 105 A CA 2.477 54.427 52.037 -0.144 0.000 0.636 105 A CB -1.058 17.877 19.000 -0.107 0.000 0.815 105 A HN 0.772 nan 8.150 nan 0.000 0.449 106 N N -0.180 118.429 118.700 -0.151 0.000 2.120 106 N HA -0.125 4.616 4.740 0.000 0.000 0.188 106 N C 1.399 176.834 175.510 -0.125 0.000 1.024 106 N CA 1.848 54.824 53.050 -0.123 0.000 0.852 106 N CB -0.290 38.129 38.487 -0.114 0.000 1.003 106 N HN 0.179 nan 8.380 nan 0.000 0.424 107 V N 0.586 120.420 119.914 -0.134 0.000 2.453 107 V HA -0.132 3.988 4.120 0.000 0.000 0.247 107 V C 2.200 178.192 176.094 -0.170 0.000 1.048 107 V CA 1.201 63.437 62.300 -0.105 0.000 1.049 107 V CB -0.512 31.290 31.823 -0.035 0.000 0.672 107 V HN 0.316 nan 8.190 nan 0.000 0.457 108 L N -0.183 120.900 121.223 -0.234 0.000 2.156 108 L HA -0.110 4.230 4.340 0.000 0.000 0.208 108 L C 2.675 179.163 176.870 -0.636 0.000 1.095 108 L CA 1.421 55.986 54.840 -0.458 0.000 0.770 108 L CB -0.725 41.086 42.059 -0.412 0.000 0.914 108 L HN 0.344 nan 8.230 nan 0.000 0.439 109 S N -0.020 115.519 115.700 -0.269 0.000 2.400 109 S HA -0.271 4.199 4.470 0.000 0.000 0.234 109 S C 1.688 176.217 174.600 -0.117 0.000 1.049 109 S CA 1.946 60.096 58.200 -0.083 0.000 1.039 109 S CB -0.277 62.899 63.200 -0.041 0.000 0.856 109 S HN 0.446 nan 8.310 nan 0.000 0.465 110 D N 0.772 121.072 120.400 -0.166 0.000 2.144 110 D HA -0.011 4.630 4.640 0.000 0.000 0.200 110 D C 2.007 178.237 176.300 -0.117 0.000 0.978 110 D CA 0.809 54.740 54.000 -0.114 0.000 0.833 110 D CB -0.325 40.417 40.800 -0.097 0.000 0.961 110 D HN 0.402 nan 8.370 nan 0.000 0.470 111 L N 0.222 121.304 121.223 -0.234 0.000 2.079 111 L HA -0.220 4.120 4.340 0.000 0.000 0.210 111 L C 2.412 179.261 176.870 -0.034 0.000 1.081 111 L CA 1.066 55.791 54.840 -0.191 0.000 0.752 111 L CB -0.448 41.422 42.059 -0.316 0.000 0.896 111 L HN 0.101 nan 8.230 nan 0.000 0.433 112 Y N -0.369 119.947 120.300 0.028 0.000 2.314 112 Y HA -0.033 4.517 4.550 0.000 0.000 0.293 112 Y C 2.634 178.560 175.900 0.042 0.000 1.129 112 Y CA 0.244 58.369 58.100 0.042 0.000 1.201 112 Y CB -1.179 37.297 38.460 0.027 0.000 0.999 112 Y HN 0.083 nan 8.280 nan 0.000 0.541 113 A N -0.458 122.451 122.820 0.148 0.000 1.978 113 A HA -0.232 4.088 4.320 0.000 0.000 0.220 113 A C 2.123 179.766 177.584 0.097 0.000 1.170 113 A CA 1.966 54.058 52.037 0.092 0.000 0.636 113 A CB -0.630 18.395 19.000 0.041 0.000 0.810 113 A HN 0.366 nan 8.150 nan 0.000 0.448 114 M N -1.334 118.333 119.600 0.112 0.000 2.561 114 M HA 0.256 4.736 4.480 0.000 0.000 0.238 114 M C 1.199 177.608 176.300 0.182 0.000 1.131 114 M CA 0.575 55.957 55.300 0.137 0.000 1.046 114 M CB -0.171 32.495 32.600 0.110 0.000 1.532 114 M HN 0.797 nan 8.290 nan 0.000 0.497 115 G N -0.023 108.884 108.800 0.179 0.000 2.136 115 G HA2 -0.174 3.786 3.960 0.000 0.000 0.242 115 G HA3 -0.174 3.786 3.960 0.000 0.000 0.242 115 G C -0.144 174.986 174.900 0.383 0.000 0.989 115 G CA 0.211 45.412 45.100 0.169 0.000 0.682 115 G HN 0.343 nan 8.290 nan 0.000 0.522 116 V N 2.112 122.229 119.914 0.338 0.000 2.356 116 V HA 0.394 4.514 4.120 0.000 0.000 0.258 116 V C 1.844 178.153 176.094 0.360 0.000 1.065 116 V CA 0.773 63.263 62.300 0.317 0.000 0.935 116 V CB 0.642 32.593 31.823 0.215 0.000 1.061 116 V HN 0.682 nan 8.190 nan 0.000 0.484 117 T N 1.104 115.830 114.554 0.286 0.000 3.023 117 T HA 0.059 4.409 4.350 0.000 0.000 0.266 117 T C 0.620 175.470 174.700 0.249 0.000 1.093 117 T CA 0.359 62.602 62.100 0.239 0.000 1.129 117 T CB 0.167 69.096 68.868 0.101 0.000 0.899 117 T HN 0.485 nan 8.240 nan 0.000 0.491 118 E N 0.610 120.921 120.200 0.184 0.000 2.216 118 E HA 0.437 4.787 4.350 0.000 0.000 0.279 118 E C -1.088 175.583 176.600 0.118 0.000 0.997 118 E CA -0.936 55.545 56.400 0.134 0.000 0.817 118 E CB 1.477 31.229 29.700 0.086 0.000 1.096 118 E HN 0.291 nan 8.360 nan 0.000 0.393 119 C N 3.661 123.018 119.300 0.095 0.000 2.298 119 C HA 0.303 4.763 4.460 0.000 0.000 0.323 119 C C 1.051 176.067 174.990 0.044 0.000 1.284 119 C CA -0.570 58.478 59.018 0.050 0.000 1.577 119 C CB -0.288 27.472 27.740 0.034 0.000 2.249 119 C HN 0.606 nan 8.230 nan 0.000 0.497 120 D N 2.585 123.004 120.400 0.033 0.000 2.162 120 D HA 0.054 4.695 4.640 0.000 0.000 0.203 120 D C 0.284 176.600 176.300 0.026 0.000 0.967 120 D CA 1.480 55.497 54.000 0.029 0.000 0.840 120 D CB 0.158 40.972 40.800 0.025 0.000 0.972 120 D HN 0.739 nan 8.370 nan 0.000 0.482 121 N N -1.192 117.522 118.700 0.024 0.000 2.504 121 N HA 0.275 5.015 4.740 0.000 0.000 0.268 121 N C -1.757 173.772 175.510 0.032 0.000 1.184 121 N CA -0.395 52.670 53.050 0.026 0.000 0.875 121 N CB 1.724 40.222 38.487 0.017 0.000 1.630 121 N HN -0.279 nan 8.380 nan 0.000 0.486 122 M N 2.257 121.885 119.600 0.048 0.000 2.528 122 M HA 0.530 5.010 4.480 0.000 0.000 0.321 122 M C -0.997 175.326 176.300 0.040 0.000 1.153 122 M CA -0.798 54.544 55.300 0.069 0.000 0.951 122 M CB 1.878 34.568 32.600 0.151 0.000 1.705 122 M HN 0.291 nan 8.290 nan 0.000 0.451 123 L N 2.124 123.365 121.223 0.029 0.000 2.330 123 L HA 0.682 5.022 4.340 0.000 0.000 0.271 123 L C -0.635 176.203 176.870 -0.053 0.000 1.013 123 L CA -0.614 54.214 54.840 -0.021 0.000 0.816 123 L CB 2.013 44.060 42.059 -0.019 0.000 1.287 123 L HN 0.710 nan 8.230 nan 0.000 0.435 124 M N 2.935 122.429 119.600 -0.176 0.000 2.336 124 M HA 0.523 5.003 4.480 0.000 0.000 0.342 124 M C -1.530 174.657 176.300 -0.187 0.000 1.128 124 M CA -0.597 54.505 55.300 -0.330 0.000 1.016 124 M CB 1.587 33.779 32.600 -0.680 0.000 1.665 124 M HN 0.475 nan 8.290 nan 0.000 0.445 125 L N 5.358 126.510 121.223 -0.119 0.000 2.296 125 L HA 0.561 4.901 4.340 0.000 0.000 0.286 125 L C -1.306 175.520 176.870 -0.074 0.000 1.023 125 L CA -0.833 53.956 54.840 -0.084 0.000 0.812 125 L CB 1.546 43.574 42.059 -0.052 0.000 1.223 125 L HN 0.555 nan 8.230 nan 0.000 0.421 126 L N 2.538 123.714 121.223 -0.079 0.000 2.408 126 L HA 0.742 5.082 4.340 0.000 0.000 0.268 126 L C 0.010 176.862 176.870 -0.030 0.000 0.986 126 L CA -0.254 54.560 54.840 -0.044 0.000 0.820 126 L CB 2.148 44.168 42.059 -0.065 0.000 1.303 126 L HN 0.540 nan 8.230 nan 0.000 0.411 127 G N 2.722 111.533 108.800 0.017 0.000 2.574 127 G HA2 0.564 4.524 3.960 0.000 0.000 0.306 127 G HA3 0.564 4.524 3.960 0.000 0.000 0.306 127 G C -1.262 173.662 174.900 0.040 0.000 1.334 127 G CA -0.394 44.723 45.100 0.027 0.000 0.954 127 G HN 0.302 nan 8.290 nan 0.000 0.500 128 V N 2.324 122.240 119.914 0.004 0.000 2.389 128 V HA 0.291 4.411 4.120 0.000 0.000 0.264 128 V C 1.096 177.173 176.094 -0.029 0.000 1.049 128 V CA -0.581 61.708 62.300 -0.019 0.000 0.932 128 V CB 0.982 32.785 31.823 -0.033 0.000 1.011 128 V HN 0.809 nan 8.190 nan 0.000 0.475 129 S N 4.316 119.979 115.700 -0.061 0.000 2.552 129 S HA 0.007 4.478 4.470 0.000 0.000 0.289 129 S C 1.424 175.985 174.600 -0.066 0.000 1.304 129 S CA -0.066 58.104 58.200 -0.051 0.000 1.063 129 S CB 0.278 63.399 63.200 -0.131 0.000 0.848 129 S HN 0.927 nan 8.310 nan 0.000 0.499 130 N N 3.959 122.655 118.700 -0.007 0.000 2.457 130 N HA -0.024 4.716 4.740 0.000 0.000 0.180 130 N C 1.341 176.867 175.510 0.026 0.000 1.050 130 N CA 1.244 54.294 53.050 -0.000 0.000 0.906 130 N CB -0.734 37.757 38.487 0.006 0.000 0.968 130 N HN 0.670 nan 8.380 nan 0.000 0.445 131 K N 1.003 121.443 120.400 0.066 0.000 2.432 131 K HA 0.189 4.510 4.320 0.000 0.000 0.196 131 K C 1.213 177.909 176.600 0.160 0.000 1.038 131 K CA 0.851 57.235 56.287 0.162 0.000 0.986 131 K CB -0.797 31.892 32.500 0.315 0.000 0.782 131 K HN 0.687 nan 8.250 nan 0.000 0.485 132 M N 1.039 120.589 119.600 -0.082 0.000 2.318 132 M HA 0.386 4.866 4.480 0.000 0.000 0.347 132 M C 0.054 176.350 176.300 -0.006 0.000 1.175 132 M CA -0.606 54.622 55.300 -0.119 0.000 1.075 132 M CB 1.333 33.572 32.600 -0.603 0.000 1.614 132 M HN 0.091 nan 8.290 nan 0.000 0.456 133 T N -0.963 113.634 114.554 0.072 0.000 2.856 133 T HA 0.100 4.450 4.350 0.000 0.000 0.306 133 T C 0.493 175.196 174.700 0.006 0.000 1.062 133 T CA -0.341 61.787 62.100 0.046 0.000 1.083 133 T CB 0.497 69.404 68.868 0.064 0.000 0.984 133 T HN 0.703 nan 8.240 nan 0.000 0.542 134 D N 1.467 121.868 120.400 0.002 0.000 2.190 134 D HA -0.106 4.534 4.640 0.000 0.000 0.200 134 D C 2.660 178.951 176.300 -0.015 0.000 0.992 134 D CA 1.905 55.900 54.000 -0.009 0.000 0.854 134 D CB -0.459 40.339 40.800 -0.003 0.000 0.936 134 D HN 0.745 nan 8.370 nan 0.000 0.462 135 R N 1.164 121.657 120.500 -0.010 0.000 2.075 135 R HA -0.091 4.249 4.340 0.000 0.000 0.232 135 R C 2.157 178.422 176.300 -0.059 0.000 1.126 135 R CA 1.698 57.785 56.100 -0.022 0.000 0.963 135 R CB -1.271 29.022 30.300 -0.010 0.000 0.858 135 R HN 0.374 nan 8.270 nan 0.000 0.435 136 E N -0.261 119.894 120.200 -0.075 0.000 2.046 136 E HA -0.113 4.237 4.350 0.000 0.000 0.190 136 E C 2.360 178.889 176.600 -0.118 0.000 0.982 136 E CA 0.894 57.191 56.400 -0.173 0.000 0.800 136 E CB -0.173 29.482 29.700 -0.076 0.000 0.756 136 E HN 0.512 nan 8.360 nan 0.000 0.449 137 R N 1.140 121.601 120.500 -0.065 0.000 2.103 137 R HA -0.214 4.126 4.340 0.000 0.000 0.242 137 R C 1.145 177.420 176.300 -0.043 0.000 1.142 137 R CA 1.985 58.053 56.100 -0.054 0.000 0.960 137 R CB -0.103 30.167 30.300 -0.050 0.000 0.858 137 R HN 0.102 nan 8.270 nan 0.000 0.439 138 D N -0.189 120.187 120.400 -0.039 0.000 2.224 138 D HA -0.061 4.579 4.640 0.000 0.000 0.205 138 D C 1.991 178.279 176.300 -0.019 0.000 0.965 138 D CA 1.721 55.708 54.000 -0.022 0.000 0.852 138 D CB 0.095 40.887 40.800 -0.013 0.000 0.947 138 D HN 0.435 nan 8.370 nan 0.000 0.494 139 K N 0.418 120.789 120.400 -0.049 0.000 2.099 139 K HA 0.112 4.432 4.320 0.000 0.000 0.203 139 K C 2.188 178.720 176.600 -0.114 0.000 1.047 139 K CA 0.565 56.821 56.287 -0.052 0.000 0.963 139 K CB -0.844 31.612 32.500 -0.075 0.000 0.759 139 K HN 0.034 nan 8.250 nan 0.000 0.451 140 V N 1.216 121.055 119.914 -0.125 0.000 2.346 140 V HA -0.189 3.931 4.120 0.000 0.000 0.244 140 V C 2.689 178.776 176.094 -0.012 0.000 1.037 140 V CA 1.597 63.849 62.300 -0.080 0.000 1.029 140 V CB -0.304 31.532 31.823 0.022 0.000 0.663 140 V HN 0.473 nan 8.190 nan 0.000 0.454 141 M N -0.324 119.274 119.600 -0.003 0.000 2.117 141 M HA -0.085 4.396 4.480 0.000 0.000 0.262 141 M C 0.015 176.325 176.300 0.017 0.000 1.065 141 M CA 1.905 57.212 55.300 0.011 0.000 1.114 141 M CB -2.636 29.962 32.600 -0.003 0.000 1.361 141 M HN 0.270 nan 8.290 nan 0.000 0.408 142 P HA -0.080 nan 4.420 nan 0.000 0.219 142 P C 1.923 179.262 177.300 0.064 0.000 1.146 142 P CA 1.017 64.138 63.100 0.035 0.000 0.808 142 P CB -0.170 31.552 31.700 0.038 0.000 0.779 143 L N -1.595 119.660 121.223 0.053 0.000 2.072 143 L HA -0.100 4.240 4.340 0.000 0.000 0.205 143 L C 2.366 179.308 176.870 0.120 0.000 1.079 143 L CA 1.250 56.153 54.840 0.104 0.000 0.752 143 L CB -0.664 41.407 42.059 0.020 0.000 0.906 143 L HN -0.071 nan 8.230 nan 0.000 0.436 144 I N -0.085 120.530 120.570 0.074 0.000 2.202 144 I HA -0.315 3.855 4.170 0.000 0.000 0.242 144 I C 2.429 178.590 176.117 0.074 0.000 1.091 144 I CA 1.470 62.809 61.300 0.065 0.000 1.368 144 I CB -0.140 37.907 38.000 0.077 0.000 1.058 144 I HN 0.141 nan 8.210 nan 0.000 0.410 145 I N 0.265 120.874 120.570 0.065 0.000 2.208 145 I HA -0.333 3.837 4.170 0.000 0.000 0.245 145 I C 2.658 178.832 176.117 0.096 0.000 1.097 145 I CA 1.267 62.600 61.300 0.054 0.000 1.363 145 I CB -0.263 37.741 38.000 0.007 0.000 1.051 145 I HN 0.300 nan 8.210 nan 0.000 0.413 146 Q N 1.185 121.049 119.800 0.106 0.000 2.096 146 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 146 Q C 2.093 178.151 176.000 0.097 0.000 0.982 146 Q CA 2.237 58.134 55.803 0.157 0.000 0.850 146 Q CB -0.823 28.062 28.738 0.245 0.000 0.901 146 Q HN 0.478 nan 8.270 nan 0.000 0.422 147 G N -0.773 107.921 108.800 -0.176 0.000 2.402 147 G HA2 -0.262 3.698 3.960 0.000 0.000 0.216 147 G HA3 -0.262 3.698 3.960 0.000 0.000 0.216 147 G C 1.378 176.134 174.900 -0.240 0.000 1.162 147 G CA 0.573 45.245 45.100 -0.713 0.000 0.777 147 G HN 0.447 nan 8.290 nan 0.000 0.539 148 F N 1.326 121.164 119.950 -0.187 0.000 2.095 148 F HA -0.083 4.444 4.527 0.000 0.000 0.298 148 F C 2.728 178.493 175.800 -0.059 0.000 1.104 148 F CA 2.075 60.014 58.000 -0.101 0.000 1.232 148 F CB 0.060 39.023 39.000 -0.061 0.000 0.987 148 F HN 0.139 nan 8.300 nan 0.000 0.475 149 K N 0.182 120.732 120.400 0.251 0.000 2.057 149 K HA -0.213 4.108 4.320 0.000 0.000 0.207 149 K C 1.645 178.313 176.600 0.112 0.000 1.049 149 K CA 2.101 58.494 56.287 0.177 0.000 0.931 149 K CB -0.258 32.317 32.500 0.125 0.000 0.714 149 K HN 0.194 nan 8.250 nan 0.000 0.440 150 D N 0.516 120.966 120.400 0.084 0.000 2.097 150 D HA -0.131 4.510 4.640 0.000 0.000 0.197 150 D C 1.874 178.191 176.300 0.028 0.000 0.984 150 D CA 1.456 55.503 54.000 0.078 0.000 0.826 150 D CB -0.444 40.440 40.800 0.140 0.000 0.973 150 D HN 0.370 nan 8.370 nan 0.000 0.460 151 A N 1.257 124.051 122.820 -0.042 0.000 1.892 151 A HA -0.151 4.169 4.320 0.000 0.000 0.218 151 A C 2.339 179.901 177.584 -0.037 0.000 1.188 151 A CA 2.721 54.708 52.037 -0.082 0.000 0.631 151 A CB -0.947 17.923 19.000 -0.216 0.000 0.822 151 A HN 0.251 nan 8.150 nan 0.000 0.447 152 A N -0.587 122.227 122.820 -0.010 0.000 1.883 152 A HA -0.227 4.093 4.320 0.000 0.000 0.217 152 A C 2.078 179.696 177.584 0.056 0.000 1.186 152 A CA 1.952 54.017 52.037 0.046 0.000 0.624 152 A CB -0.629 18.449 19.000 0.129 0.000 0.822 152 A HN 0.693 nan 8.150 nan 0.000 0.444 153 E N -0.392 119.843 120.200 0.058 0.000 2.077 153 E HA -0.261 4.090 4.350 0.000 0.000 0.193 153 E C 2.041 178.668 176.600 0.045 0.000 0.989 153 E CA 1.298 57.730 56.400 0.053 0.000 0.800 153 E CB -0.213 29.521 29.700 0.056 0.000 0.746 153 E HN 0.742 nan 8.360 nan 0.000 0.452 154 E N -0.169 120.055 120.200 0.040 0.000 2.171 154 E HA -0.214 4.137 4.350 0.000 0.000 0.197 154 E C 1.295 177.917 176.600 0.037 0.000 0.997 154 E CA 1.152 57.572 56.400 0.032 0.000 0.810 154 E CB -0.126 29.588 29.700 0.024 0.000 0.738 154 E HN 0.300 nan 8.360 nan 0.000 0.467 155 A N -0.108 122.746 122.820 0.057 0.000 2.337 155 A HA 0.324 4.644 4.320 0.000 0.000 0.227 155 A C 1.413 179.047 177.584 0.084 0.000 1.259 155 A CA 0.678 52.772 52.037 0.095 0.000 0.870 155 A CB -0.329 18.767 19.000 0.159 0.000 0.927 155 A HN 0.411 nan 8.150 nan 0.000 0.497 156 G N -0.883 107.952 108.800 0.059 0.000 2.225 156 G HA2 -0.226 3.734 3.960 0.000 0.000 0.267 156 G HA3 -0.226 3.734 3.960 0.000 0.000 0.267 156 G C 0.375 175.308 174.900 0.054 0.000 1.024 156 G CA 1.009 46.139 45.100 0.050 0.000 0.784 156 G HN 1.013 nan 8.290 nan 0.000 0.507 157 T N -1.344 113.246 114.554 0.060 0.000 2.693 157 T HA 0.863 5.213 4.350 0.000 0.000 0.278 157 T C 0.059 174.797 174.700 0.063 0.000 0.994 157 T CA 0.844 62.979 62.100 0.058 0.000 1.033 157 T CB 1.739 70.643 68.868 0.061 0.000 1.342 157 T HN 1.440 nan 8.240 nan 0.000 0.538 158 S N -0.490 115.248 115.700 0.064 0.000 2.625 158 S HA 0.672 5.143 4.470 0.000 0.000 0.271 158 S C -1.590 173.051 174.600 0.069 0.000 1.161 158 S CA -0.767 57.475 58.200 0.070 0.000 0.820 158 S CB 1.111 64.341 63.200 0.050 0.000 1.137 158 S HN 0.561 nan 8.310 nan 0.000 0.470 159 V N 2.150 122.101 119.914 0.061 0.000 2.350 159 V HA 0.533 4.654 4.120 0.000 0.000 0.276 159 V C 0.947 177.037 176.094 -0.005 0.000 1.028 159 V CA 0.128 62.441 62.300 0.023 0.000 0.860 159 V CB 0.796 32.600 31.823 -0.032 0.000 0.990 159 V HN 1.191 nan 8.190 nan 0.000 0.453 160 T N 0.369 114.918 114.554 -0.008 0.000 3.132 160 T HA 0.587 4.937 4.350 0.000 0.000 0.274 160 T C 0.474 175.161 174.700 -0.022 0.000 1.011 160 T CA 0.277 62.371 62.100 -0.011 0.000 0.899 160 T CB 0.448 69.316 68.868 -0.001 0.000 1.089 160 T HN 1.020 nan 8.240 nan 0.000 0.543 161 G N -1.321 107.456 108.800 -0.038 0.000 2.441 161 G HA2 0.653 4.613 3.960 0.000 0.000 0.294 161 G HA3 0.653 4.613 3.960 0.000 0.000 0.294 161 G C -0.595 174.263 174.900 -0.070 0.000 1.393 161 G CA -0.081 44.992 45.100 -0.045 0.000 0.796 161 G HN 0.887 nan 8.290 nan 0.000 0.494 162 G N -1.473 107.286 108.800 -0.067 0.000 2.360 162 G HA2 0.620 4.580 3.960 0.000 0.000 0.276 162 G HA3 0.620 4.580 3.960 0.000 0.000 0.276 162 G C -1.837 173.021 174.900 -0.070 0.000 1.256 162 G CA 0.480 45.530 45.100 -0.084 0.000 0.890 162 G HN 1.323 nan 8.290 nan 0.000 0.486 163 Q N -0.626 119.126 119.800 -0.080 0.000 2.295 163 Q HA 0.685 5.025 4.340 0.000 0.000 0.268 163 Q C -1.522 174.434 176.000 -0.074 0.000 1.010 163 Q CA -0.340 55.422 55.803 -0.068 0.000 0.856 163 Q CB 2.162 30.861 28.738 -0.064 0.000 1.349 163 Q HN 0.683 nan 8.270 nan 0.000 0.412 164 T N 2.940 117.456 114.554 -0.062 0.000 2.881 164 T HA 0.747 5.097 4.350 0.000 0.000 0.291 164 T C -1.259 173.413 174.700 -0.046 0.000 0.990 164 T CA -0.451 61.615 62.100 -0.057 0.000 0.976 164 T CB 1.109 69.944 68.868 -0.054 0.000 0.970 164 T HN 0.403 nan 8.240 nan 0.000 0.438 165 V N 3.593 123.481 119.914 -0.044 0.000 2.971 165 V HA 0.452 4.572 4.120 0.000 0.000 0.309 165 V C -0.667 175.409 176.094 -0.030 0.000 1.130 165 V CA -1.188 61.088 62.300 -0.039 0.000 0.964 165 V CB 2.216 34.010 31.823 -0.048 0.000 1.029 165 V HN 0.611 nan 8.190 nan 0.000 0.427 166 L N 3.449 124.655 121.223 -0.028 0.000 2.485 166 L HA 0.339 4.679 4.340 0.000 0.000 0.275 166 L C 0.127 176.982 176.870 -0.025 0.000 1.207 166 L CA 0.895 55.721 54.840 -0.024 0.000 0.855 166 L CB -0.112 41.933 42.059 -0.023 0.000 1.114 166 L HN 0.963 nan 8.230 nan 0.000 0.485 167 N N 2.272 120.963 118.700 -0.015 0.000 2.708 167 N HA 0.488 5.228 4.740 0.000 0.000 0.257 167 N C -2.339 173.157 175.510 -0.022 0.000 1.373 167 N CA -1.073 51.960 53.050 -0.029 0.000 0.843 167 N CB 2.068 40.555 38.487 0.001 0.000 1.503 167 N HN 0.132 nan 8.380 nan 0.000 0.504 168 P HA 0.036 nan 4.420 nan 0.000 0.220 168 P C -0.575 176.823 177.300 0.163 0.000 1.148 168 P CA 1.178 64.236 63.100 -0.071 0.000 0.803 168 P CB 0.111 31.627 31.700 -0.307 0.000 0.782 169 W N -1.081 120.214 121.300 -0.009 0.000 2.762 169 W HA 0.440 5.100 4.660 0.000 0.000 0.355 169 W C 0.116 176.673 176.519 0.062 0.000 1.124 169 W CA -1.639 55.711 57.345 0.008 0.000 1.141 169 W CB -0.025 29.327 29.460 -0.181 0.000 1.432 169 W HN -0.375 nan 8.180 nan 0.000 0.586 170 I N 2.338 123.125 120.570 0.361 0.000 2.452 170 I HA 0.133 4.303 4.170 0.000 0.000 0.287 170 I C -0.152 176.221 176.117 0.426 0.000 1.079 170 I CA -0.251 61.214 61.300 0.275 0.000 1.387 170 I CB 0.139 38.266 38.000 0.212 0.000 1.404 170 I HN -0.205 nan 8.210 nan 0.000 0.522 171 V N 8.078 128.192 119.914 0.333 0.000 2.555 171 V HA 0.494 4.614 4.120 0.000 0.000 0.302 171 V C -0.166 176.042 176.094 0.190 0.000 1.038 171 V CA -0.602 61.910 62.300 0.354 0.000 0.887 171 V CB 1.968 33.931 31.823 0.234 0.000 0.991 171 V HN 0.470 nan 8.190 nan 0.000 0.434 172 L N 4.578 125.913 121.223 0.187 0.000 2.518 172 L HA 0.846 5.186 4.340 0.000 0.000 0.262 172 L C 0.293 177.281 176.870 0.196 0.000 0.982 172 L CA 0.013 54.955 54.840 0.170 0.000 0.873 172 L CB 1.492 43.650 42.059 0.164 0.000 1.198 172 L HN 0.857 nan 8.230 nan 0.000 0.427 173 G N 0.860 109.785 108.800 0.208 0.000 2.753 173 G HA2 0.884 4.844 3.960 0.000 0.000 0.303 173 G HA3 0.884 4.844 3.960 0.000 0.000 0.303 173 G C -0.859 174.189 174.900 0.246 0.000 1.242 173 G CA -0.076 45.168 45.100 0.239 0.000 0.810 173 G HN 0.777 nan 8.290 nan 0.000 0.515 174 G N -2.369 106.548 108.800 0.195 0.000 2.323 174 G HA2 0.604 4.564 3.960 0.000 0.000 0.291 174 G HA3 0.604 4.564 3.960 0.000 0.000 0.291 174 G C -1.700 173.269 174.900 0.116 0.000 1.278 174 G CA 0.653 45.849 45.100 0.161 0.000 0.860 174 G HN 1.985 nan 8.290 nan 0.000 0.504 175 V N -1.051 118.919 119.914 0.092 0.000 2.841 175 V HA 0.930 5.051 4.120 0.000 0.000 0.310 175 V C -0.366 175.751 176.094 0.038 0.000 1.090 175 V CA 0.204 62.532 62.300 0.048 0.000 0.930 175 V CB 1.385 33.224 31.823 0.026 0.000 1.014 175 V HN 2.433 nan 8.190 nan 0.000 0.425 176 A N 3.842 126.661 122.820 -0.001 0.000 2.330 176 A HA 0.924 5.244 4.320 0.000 0.000 0.327 176 A C -0.099 177.468 177.584 -0.029 0.000 1.155 176 A CA -0.505 51.518 52.037 -0.025 0.000 0.803 176 A CB 1.634 20.582 19.000 -0.086 0.000 1.208 176 A HN 1.091 nan 8.150 nan 0.000 0.477 177 T N 1.865 116.409 114.554 -0.017 0.000 2.921 177 T HA 0.664 5.014 4.350 0.000 0.000 0.297 177 T C -0.658 174.039 174.700 -0.005 0.000 1.013 177 T CA -0.282 61.809 62.100 -0.014 0.000 0.990 177 T CB 1.667 70.532 68.868 -0.004 0.000 1.023 177 T HN 0.640 nan 8.240 nan 0.000 0.447 178 T N 1.899 116.449 114.554 -0.007 0.000 2.893 178 T HA 0.527 4.877 4.350 0.000 0.000 0.293 178 T C -0.598 174.109 174.700 0.012 0.000 1.027 178 T CA -0.588 61.520 62.100 0.013 0.000 0.988 178 T CB 1.705 70.592 68.868 0.032 0.000 1.043 178 T HN 0.348 nan 8.240 nan 0.000 0.461 179 V N 2.352 122.284 119.914 0.029 0.000 2.311 179 V HA 0.335 4.456 4.120 0.000 0.000 0.275 179 V C -0.163 175.973 176.094 0.069 0.000 1.022 179 V CA -0.615 61.708 62.300 0.038 0.000 0.830 179 V CB 0.501 32.346 31.823 0.036 0.000 1.012 179 V HN 1.050 nan 8.190 nan 0.000 0.452 180 C N 4.943 124.301 119.300 0.097 0.000 2.382 180 C HA 0.466 4.926 4.460 0.000 0.000 0.327 180 C C 0.522 175.644 174.990 0.219 0.000 1.250 180 C CA -0.914 58.215 59.018 0.184 0.000 1.707 180 C CB 1.165 29.085 27.740 0.300 0.000 2.272 180 C HN 0.810 nan 8.230 nan 0.000 0.506 181 Q N 2.718 122.617 119.800 0.165 0.000 2.394 181 Q HA 0.097 4.437 4.340 0.000 0.000 0.248 181 Q C -1.507 174.569 176.000 0.127 0.000 0.992 181 Q CA -0.914 54.963 55.803 0.124 0.000 0.888 181 Q CB 0.617 29.387 28.738 0.054 0.000 1.257 181 Q HN 0.470 nan 8.270 nan 0.000 0.462 182 P HA -0.215 nan 4.420 nan 0.000 0.219 182 P C 0.277 177.317 177.300 -0.433 0.000 1.146 182 P CA 1.597 64.576 63.100 -0.202 0.000 0.808 182 P CB 0.041 31.678 31.700 -0.105 0.000 0.779 183 N N -0.442 118.139 118.700 -0.199 0.000 2.453 183 N HA -0.130 4.610 4.740 0.000 0.000 0.183 183 N C 1.437 176.844 175.510 -0.171 0.000 1.041 183 N CA 0.655 53.599 53.050 -0.176 0.000 0.900 183 N CB -0.754 37.665 38.487 -0.113 0.000 0.961 183 N HN 0.213 nan 8.380 nan 0.000 0.443 184 E N -0.155 119.987 120.200 -0.097 0.000 2.285 184 E HA 0.007 4.357 4.350 0.000 0.000 0.194 184 E C -0.199 176.585 176.600 0.307 0.000 0.997 184 E CA 0.409 56.842 56.400 0.055 0.000 0.845 184 E CB 0.055 29.862 29.700 0.178 0.000 0.782 184 E HN 0.564 nan 8.360 nan 0.000 0.491 185 F N -0.953 119.123 119.950 0.211 0.000 2.575 185 F HA 0.607 5.134 4.527 0.000 0.000 0.330 185 F C -0.425 175.489 175.800 0.190 0.000 1.056 185 F CA -1.474 56.652 58.000 0.210 0.000 0.964 185 F CB 0.955 40.026 39.000 0.118 0.000 1.258 185 F HN -0.357 nan 8.300 nan 0.000 0.484 186 I N 3.885 124.601 120.570 0.243 0.000 2.382 186 I HA 0.199 4.370 4.170 0.000 0.000 0.285 186 I C -0.529 175.701 176.117 0.189 0.000 1.007 186 I CA -0.763 60.599 61.300 0.104 0.000 1.142 186 I CB 1.547 39.536 38.000 -0.018 0.000 1.289 186 I HN 0.489 nan 8.210 nan 0.000 0.453 187 M N 8.503 128.217 119.600 0.190 0.000 2.284 187 M HA 0.105 4.585 4.480 0.000 0.000 0.351 187 M C -1.863 174.515 176.300 0.130 0.000 1.443 187 M CA -1.593 53.822 55.300 0.191 0.000 1.031 187 M CB -0.201 32.497 32.600 0.162 0.000 1.893 187 M HN 0.252 nan 8.290 nan 0.000 0.456 188 P HA 0.117 nan 4.420 nan 0.000 0.226 188 P C -0.648 176.722 177.300 0.117 0.000 1.758 188 P CA 0.157 63.327 63.100 0.116 0.000 0.896 188 P CB -0.501 31.266 31.700 0.112 0.000 1.784 189 D N -2.452 118.009 120.400 0.102 0.000 2.602 189 D HA 0.019 4.660 4.640 0.000 0.000 0.265 189 D C 0.568 176.906 176.300 0.063 0.000 1.454 189 D CA -0.179 53.870 54.000 0.082 0.000 0.795 189 D CB -1.044 39.793 40.800 0.061 0.000 1.140 189 D HN -0.142 nan 8.370 nan 0.000 0.486 190 N N 0.599 119.339 118.700 0.067 0.000 2.238 190 N HA 0.336 5.076 4.740 0.000 0.000 0.222 190 N C -0.209 175.285 175.510 -0.027 0.000 1.133 190 N CA -0.067 52.978 53.050 -0.008 0.000 0.854 190 N CB 0.583 39.043 38.487 -0.045 0.000 1.041 190 N HN 0.331 nan 8.380 nan 0.000 0.510 191 A N 0.167 123.058 122.820 0.118 0.000 2.425 191 A HA 0.466 4.786 4.320 0.000 0.000 0.242 191 A C 0.215 177.880 177.584 0.135 0.000 1.077 191 A CA -0.145 52.017 52.037 0.208 0.000 0.781 191 A CB 0.250 19.436 19.000 0.310 0.000 1.020 191 A HN 0.240 nan 8.150 nan 0.000 0.494 192 V N -1.393 118.630 119.914 0.182 0.000 3.078 192 V HA 0.733 4.853 4.120 0.000 0.000 0.311 192 V C -3.092 173.081 176.094 0.132 0.000 1.138 192 V CA -2.796 59.574 62.300 0.117 0.000 1.007 192 V CB 1.567 33.429 31.823 0.065 0.000 1.045 192 V HN 0.662 nan 8.190 nan 0.000 0.432 193 P HA 0.324 nan 4.420 nan 0.000 0.265 193 P C 1.030 178.377 177.300 0.077 0.000 1.187 193 P CA 2.112 65.264 63.100 0.087 0.000 0.766 193 P CB 0.735 32.473 31.700 0.063 0.000 0.820 194 G N 1.559 110.399 108.800 0.066 0.000 2.284 194 G HA2 -0.211 3.749 3.960 0.000 0.000 0.247 194 G HA3 -0.211 3.749 3.960 0.000 0.000 0.247 194 G C 0.165 175.083 174.900 0.030 0.000 1.012 194 G CA -0.112 45.014 45.100 0.044 0.000 0.618 194 G HN 0.514 nan 8.290 nan 0.000 0.521 195 D N 0.514 120.944 120.400 0.050 0.000 2.390 195 D HA 0.425 5.065 4.640 0.000 0.000 0.236 195 D C 1.050 177.328 176.300 -0.036 0.000 1.189 195 D CA 0.942 54.942 54.000 -0.000 0.000 0.887 195 D CB 1.577 42.397 40.800 0.033 0.000 1.198 195 D HN 1.070 nan 8.370 nan 0.000 0.444 196 V N -1.470 118.389 119.914 -0.091 0.000 2.919 196 V HA 0.630 4.750 4.120 0.000 0.000 0.316 196 V C -0.483 175.515 176.094 -0.160 0.000 1.077 196 V CA -0.998 61.241 62.300 -0.102 0.000 0.977 196 V CB 1.612 33.381 31.823 -0.091 0.000 1.039 196 V HN 0.326 nan 8.190 nan 0.000 0.441 197 L N 4.113 125.244 121.223 -0.154 0.000 2.287 197 L HA 0.746 5.086 4.340 0.000 0.000 0.287 197 L C -0.108 176.683 176.870 -0.131 0.000 1.022 197 L CA -0.803 53.919 54.840 -0.197 0.000 0.814 197 L CB 1.595 43.515 42.059 -0.232 0.000 1.217 197 L HN 0.803 nan 8.230 nan 0.000 0.420 198 V N 2.105 121.921 119.914 -0.164 0.000 2.667 198 V HA 0.701 4.822 4.120 0.000 0.000 0.308 198 V C -0.840 175.227 176.094 -0.045 0.000 1.048 198 V CA -0.812 61.426 62.300 -0.102 0.000 0.928 198 V CB 2.085 33.792 31.823 -0.193 0.000 1.004 198 V HN 0.591 nan 8.190 nan 0.000 0.444 199 L N 4.275 125.553 121.223 0.091 0.000 2.362 199 L HA 0.717 5.058 4.340 0.000 0.000 0.275 199 L C 1.002 178.040 176.870 0.280 0.000 0.998 199 L CA 0.752 55.681 54.840 0.147 0.000 0.820 199 L CB 2.192 44.339 42.059 0.147 0.000 1.270 199 L HN 1.005 nan 8.230 nan 0.000 0.415 200 T N -0.041 114.637 114.554 0.207 0.000 3.060 200 T HA 0.333 4.683 4.350 0.000 0.000 0.249 200 T C 0.467 175.313 174.700 0.244 0.000 1.079 200 T CA 0.184 62.408 62.100 0.207 0.000 1.013 200 T CB -0.098 68.868 68.868 0.163 0.000 0.975 200 T HN 0.523 nan 8.240 nan 0.000 0.518 201 K N 1.893 122.459 120.400 0.278 0.000 2.464 201 K HA 0.509 4.829 4.320 0.000 0.000 0.253 201 K C -3.115 173.586 176.600 0.169 0.000 0.933 201 K CA -2.450 53.985 56.287 0.246 0.000 0.801 201 K CB 2.361 34.902 32.500 0.069 0.000 1.271 201 K HN -0.043 nan 8.250 nan 0.000 0.430 202 P HA 0.121 nan 4.420 nan 0.000 0.272 202 P C -0.603 176.597 177.300 -0.166 0.000 1.240 202 P CA -0.272 62.667 63.100 -0.269 0.000 0.791 202 P CB 0.607 32.173 31.700 -0.223 0.000 0.978 203 L N -0.521 120.576 121.223 -0.211 0.000 2.400 203 L HA 0.648 4.988 4.340 0.000 0.000 0.264 203 L C 1.556 178.345 176.870 -0.136 0.000 1.061 203 L CA 0.045 54.802 54.840 -0.139 0.000 0.799 203 L CB 0.716 42.698 42.059 -0.128 0.000 1.240 203 L HN 0.755 nan 8.230 nan 0.000 0.461 204 G N -0.946 107.783 108.800 -0.117 0.000 2.205 204 G HA2 -0.269 3.691 3.960 0.000 0.000 0.180 204 G HA3 -0.269 3.691 3.960 0.000 0.000 0.180 204 G C 0.824 175.632 174.900 -0.153 0.000 1.004 204 G CA 0.339 45.351 45.100 -0.147 0.000 0.670 204 G HN 0.695 nan 8.290 nan 0.000 0.496 205 T N -1.325 113.162 114.554 -0.112 0.000 2.699 205 T HA -0.236 4.114 4.350 0.000 0.000 0.268 205 T C 1.991 176.629 174.700 -0.103 0.000 1.036 205 T CA 2.141 64.180 62.100 -0.101 0.000 1.147 205 T CB -0.209 68.613 68.868 -0.077 0.000 0.862 205 T HN 0.416 nan 8.240 nan 0.000 0.446 206 Q N 0.834 120.583 119.800 -0.086 0.000 2.170 206 Q HA -0.012 4.328 4.340 0.000 0.000 0.203 206 Q C 2.208 178.094 176.000 -0.190 0.000 0.976 206 Q CA 1.328 57.106 55.803 -0.041 0.000 0.858 206 Q CB -0.536 28.249 28.738 0.079 0.000 0.907 206 Q HN 0.573 nan 8.270 nan 0.000 0.433 207 V N 0.120 119.768 119.914 -0.445 0.000 2.346 207 V HA -0.140 3.981 4.120 0.000 0.000 0.244 207 V C 2.238 178.050 176.094 -0.470 0.000 1.037 207 V CA 1.445 63.254 62.300 -0.818 0.000 1.029 207 V CB -1.313 29.997 31.823 -0.855 0.000 0.663 207 V HN 0.464 nan 8.190 nan 0.000 0.454 208 A N 0.203 122.857 122.820 -0.277 0.000 1.873 208 A HA -0.205 4.115 4.320 0.000 0.000 0.218 208 A C 2.421 179.954 177.584 -0.084 0.000 1.193 208 A CA 2.418 54.369 52.037 -0.144 0.000 0.629 208 A CB -0.919 18.032 19.000 -0.081 0.000 0.826 208 A HN 0.309 nan 8.150 nan 0.000 0.447 209 V N -0.342 119.532 119.914 -0.067 0.000 2.343 209 V HA -0.242 3.878 4.120 0.000 0.000 0.247 209 V C 3.031 179.062 176.094 -0.104 0.000 1.051 209 V CA 2.021 64.322 62.300 0.001 0.000 1.036 209 V CB -1.118 30.708 31.823 0.005 0.000 0.654 209 V HN 0.653 nan 8.190 nan 0.000 0.451 210 A N -0.747 121.954 122.820 -0.199 0.000 1.898 210 A HA -0.147 4.173 4.320 0.000 0.000 0.216 210 A C 2.407 179.351 177.584 -1.065 0.000 1.181 210 A CA 1.993 53.855 52.037 -0.293 0.000 0.620 210 A CB -0.600 18.459 19.000 0.097 0.000 0.819 210 A HN 0.376 nan 8.150 nan 0.000 0.442 211 V N -0.765 118.475 119.914 -1.123 0.000 2.788 211 V HA -0.106 4.015 4.120 0.000 0.000 0.251 211 V C 2.201 177.930 176.094 -0.608 0.000 1.068 211 V CA 1.984 63.436 62.300 -1.415 0.000 1.090 211 V CB -0.789 30.523 31.823 -0.852 0.000 0.710 211 V HN 0.770 nan 8.190 nan 0.000 0.467 212 H N -0.066 118.731 119.070 -0.455 0.000 2.491 212 H HA -0.098 4.458 4.556 0.000 0.000 0.290 212 H C 2.106 177.240 175.328 -0.324 0.000 1.050 212 H CA 1.920 57.748 56.048 -0.367 0.000 1.309 212 H CB 0.201 29.669 29.762 -0.490 0.000 1.392 212 H HN 0.575 nan 8.280 nan 0.000 0.554 213 Q N -0.486 119.202 119.800 -0.186 0.000 2.167 213 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 213 Q C 0.455 176.506 176.000 0.085 0.000 0.970 213 Q CA 0.557 56.327 55.803 -0.055 0.000 0.855 213 Q CB 0.118 28.871 28.738 0.024 0.000 0.911 213 Q HN 0.336 nan 8.270 nan 0.000 0.438 228 V N 0.967 120.904 119.914 0.039 0.000 3.048 228 V HA 0.724 4.844 4.120 0.000 0.000 0.303 228 V C -0.520 175.592 176.094 0.029 0.000 1.214 228 V CA 0.469 62.786 62.300 0.029 0.000 0.984 228 V CB 2.400 34.239 31.823 0.026 0.000 1.054 228 V HN 0.678 nan 8.190 nan 0.000 0.430 229 T N 1.336 115.902 114.554 0.020 0.000 2.912 229 T HA 0.338 4.689 4.350 0.000 0.000 0.280 229 T C 0.929 175.637 174.700 0.014 0.000 0.989 229 T CA 0.401 62.512 62.100 0.018 0.000 0.995 229 T CB 1.534 70.412 68.868 0.015 0.000 1.077 229 T HN 0.939 nan 8.240 nan 0.000 0.531 230 Q N 0.067 119.871 119.800 0.007 0.000 2.224 230 Q HA -0.143 4.197 4.340 0.000 0.000 0.203 230 Q C 1.852 177.858 176.000 0.009 0.000 0.970 230 Q CA 1.513 57.312 55.803 -0.007 0.000 0.865 230 Q CB -0.179 28.546 28.738 -0.022 0.000 0.922 230 Q HN 0.904 nan 8.270 nan 0.000 0.445 231 E N 0.495 120.706 120.200 0.018 0.000 2.107 231 E HA -0.193 4.157 4.350 0.000 0.000 0.191 231 E C 1.030 177.652 176.600 0.036 0.000 0.982 231 E CA 1.230 57.648 56.400 0.030 0.000 0.809 231 E CB 0.092 29.807 29.700 0.025 0.000 0.756 231 E HN 0.446 nan 8.360 nan 0.000 0.459 232 D N 0.182 120.597 120.400 0.026 0.000 2.144 232 D HA -0.137 4.503 4.640 0.000 0.000 0.199 232 D C 2.005 178.323 176.300 0.029 0.000 0.984 232 D CA 0.985 54.998 54.000 0.023 0.000 0.834 232 D CB -0.021 40.787 40.800 0.013 0.000 0.955 232 D HN 0.129 nan 8.370 nan 0.000 0.465 233 V N 0.601 120.535 119.914 0.032 0.000 2.488 233 V HA -0.137 3.983 4.120 0.000 0.000 0.246 233 V C 2.348 178.531 176.094 0.148 0.000 1.046 233 V CA 1.194 63.521 62.300 0.046 0.000 1.053 233 V CB -0.242 31.579 31.823 -0.002 0.000 0.679 233 V HN 0.064 nan 8.190 nan 0.000 0.458 234 E N 1.427 121.716 120.200 0.150 0.000 2.047 234 E HA -0.181 4.169 4.350 0.000 0.000 0.191 234 E C 2.091 178.817 176.600 0.210 0.000 0.987 234 E CA 2.105 58.653 56.400 0.247 0.000 0.799 234 E CB -0.487 29.308 29.700 0.158 0.000 0.752 234 E HN 0.413 nan 8.360 nan 0.000 0.449 235 L N 0.564 121.858 121.223 0.120 0.000 2.141 235 L HA 0.213 4.553 4.340 0.000 0.000 0.209 235 L C 2.637 179.542 176.870 0.059 0.000 1.094 235 L CA 2.341 57.228 54.840 0.079 0.000 0.763 235 L CB -2.001 40.089 42.059 0.052 0.000 0.908 235 L HN 0.431 nan 8.230 nan 0.000 0.437 236 A N -1.681 121.177 122.820 0.063 0.000 1.897 236 A HA -0.150 4.170 4.320 0.000 0.000 0.215 236 A C 2.300 179.899 177.584 0.025 0.000 1.181 236 A CA 1.477 53.530 52.037 0.026 0.000 0.620 236 A CB -0.837 18.167 19.000 0.006 0.000 0.821 236 A HN 0.948 nan 8.150 nan 0.000 0.443 237 Y N 0.448 120.701 120.300 -0.078 0.000 2.181 237 Y HA -0.216 4.334 4.550 0.000 0.000 0.288 237 Y C 2.447 178.252 175.900 -0.158 0.000 1.146 237 Y CA 2.117 60.115 58.100 -0.171 0.000 1.164 237 Y CB -0.137 38.120 38.460 -0.338 0.000 0.982 237 Y HN 0.293 nan 8.280 nan 0.000 0.515 238 Q N 0.478 120.219 119.800 -0.098 0.000 2.084 238 Q HA -0.178 4.163 4.340 0.000 0.000 0.202 238 Q C 2.066 177.981 176.000 -0.142 0.000 0.978 238 Q CA 1.533 57.244 55.803 -0.153 0.000 0.844 238 Q CB -0.300 28.438 28.738 -0.000 0.000 0.898 238 Q HN 0.575 nan 8.270 nan 0.000 0.426 239 E N 0.676 120.828 120.200 -0.081 0.000 2.051 239 E HA -0.109 4.241 4.350 0.000 0.000 0.192 239 E C 1.924 178.466 176.600 -0.097 0.000 0.991 239 E CA 1.214 57.579 56.400 -0.059 0.000 0.799 239 E CB -0.228 29.457 29.700 -0.024 0.000 0.748 239 E HN 0.314 nan 8.360 nan 0.000 0.449 240 A N 1.058 123.798 122.820 -0.133 0.000 1.902 240 A HA -0.157 4.163 4.320 0.000 0.000 0.217 240 A C 2.262 179.733 177.584 -0.188 0.000 1.181 240 A CA 1.782 53.733 52.037 -0.144 0.000 0.623 240 A CB -0.533 18.381 19.000 -0.144 0.000 0.818 240 A HN 0.272 nan 8.150 nan 0.000 0.443 241 M N -1.333 118.091 119.600 -0.293 0.000 2.117 241 M HA -0.151 4.330 4.480 0.000 0.000 0.262 241 M C 1.919 178.112 176.300 -0.179 0.000 1.065 241 M CA 1.686 56.804 55.300 -0.303 0.000 1.114 241 M CB -0.154 32.149 32.600 -0.495 0.000 1.361 241 M HN 0.310 nan 8.290 nan 0.000 0.408 242 M N 0.070 119.586 119.600 -0.140 0.000 2.200 242 M HA -0.119 4.361 4.480 0.000 0.000 0.265 242 M C 1.655 177.902 176.300 -0.089 0.000 1.066 242 M CA 1.395 56.646 55.300 -0.081 0.000 1.127 242 M CB -1.804 30.772 32.600 -0.040 0.000 1.379 242 M HN 0.286 nan 8.290 nan 0.000 0.420 243 N N 0.450 119.092 118.700 -0.096 0.000 2.166 243 N HA -0.056 4.685 4.740 0.000 0.000 0.186 243 N C 1.693 177.138 175.510 -0.107 0.000 1.019 243 N CA 1.215 54.202 53.050 -0.104 0.000 0.856 243 N CB -0.292 38.153 38.487 -0.071 0.000 0.993 243 N HN 0.397 nan 8.380 nan 0.000 0.426 244 M N -0.373 119.163 119.600 -0.108 0.000 2.319 244 M HA 0.050 4.530 4.480 0.000 0.000 0.265 244 M C 1.743 177.981 176.300 -0.103 0.000 1.068 244 M CA 0.804 56.042 55.300 -0.103 0.000 1.118 244 M CB 0.025 32.560 32.600 -0.110 0.000 1.395 244 M HN 0.113 nan 8.290 nan 0.000 0.435 245 A N -0.132 122.625 122.820 -0.104 0.000 2.132 245 A HA 0.049 4.369 4.320 0.000 0.000 0.213 245 A C 1.265 178.797 177.584 -0.086 0.000 1.154 245 A CA -0.048 51.930 52.037 -0.099 0.000 0.753 245 A CB -0.205 18.745 19.000 -0.083 0.000 0.826 245 A HN 0.335 nan 8.150 nan 0.000 0.469 246 R N 0.716 121.156 120.500 -0.100 0.000 2.570 246 R HA 0.273 4.614 4.340 0.000 0.000 0.277 246 R C -0.763 175.490 176.300 -0.079 0.000 1.039 246 R CA -0.089 55.941 56.100 -0.117 0.000 1.065 246 R CB 0.120 30.276 30.300 -0.241 0.000 0.964 246 R HN 0.379 nan 8.270 nan 0.000 0.428 247 L N 3.496 124.685 121.223 -0.057 0.000 2.418 247 L HA 0.104 4.445 4.340 0.000 0.000 0.265 247 L C 1.079 177.906 176.870 -0.073 0.000 1.143 247 L CA -0.386 54.446 54.840 -0.012 0.000 0.809 247 L CB 0.730 42.775 42.059 -0.023 0.000 1.124 247 L HN 0.665 nan 8.230 nan 0.000 0.456 248 N N 0.962 119.661 118.700 -0.002 0.000 2.370 248 N HA 0.013 4.753 4.740 0.000 0.000 0.198 248 N C 1.345 176.583 175.510 -0.453 0.000 1.156 248 N CA 0.146 53.160 53.050 -0.061 0.000 0.839 248 N CB 0.030 38.627 38.487 0.184 0.000 0.989 248 N HN 0.469 nan 8.380 nan 0.000 0.468 249 R N 0.330 120.282 120.500 -0.913 0.000 2.066 249 R HA -0.037 4.303 4.340 0.000 0.000 0.232 249 R C 1.258 177.312 176.300 -0.409 0.000 1.131 249 R CA 1.499 56.934 56.100 -1.109 0.000 0.955 249 R CB -0.025 29.769 30.300 -0.843 0.000 0.851 249 R HN 0.021 nan 8.270 nan 0.000 0.432 250 T N 0.476 114.884 114.554 -0.244 0.000 2.867 250 T HA -0.047 4.303 4.350 0.000 0.000 0.268 250 T C 1.706 176.354 174.700 -0.086 0.000 1.057 250 T CA 1.105 63.127 62.100 -0.130 0.000 1.136 250 T CB -0.125 68.686 68.868 -0.095 0.000 0.874 250 T HN 0.428 nan 8.240 nan 0.000 0.466 251 A N 1.570 124.363 122.820 -0.045 0.000 1.873 251 A HA 0.207 4.527 4.320 0.000 0.000 0.215 251 A C 2.669 180.355 177.584 0.169 0.000 1.186 251 A CA 1.706 53.817 52.037 0.123 0.000 0.616 251 A CB -1.185 17.931 19.000 0.193 0.000 0.823 251 A HN 0.482 nan 8.150 nan 0.000 0.442 252 A N -0.293 122.570 122.820 0.071 0.000 1.873 252 A HA -0.005 4.316 4.320 0.000 0.000 0.218 252 A C 2.483 180.164 177.584 0.162 0.000 1.193 252 A CA 2.309 54.419 52.037 0.122 0.000 0.629 252 A CB -1.603 17.484 19.000 0.144 0.000 0.826 252 A HN 0.832 nan 8.150 nan 0.000 0.447 253 G N -0.728 108.139 108.800 0.110 0.000 2.440 253 G HA2 -0.142 3.818 3.960 0.000 0.000 0.218 253 G HA3 -0.142 3.818 3.960 0.000 0.000 0.218 253 G C 1.308 176.283 174.900 0.126 0.000 1.154 253 G CA 1.205 46.386 45.100 0.136 0.000 0.767 253 G HN 0.358 nan 8.290 nan 0.000 0.552 254 L N 0.283 121.553 121.223 0.079 0.000 2.275 254 L HA 0.210 4.550 4.340 0.000 0.000 0.215 254 L C 2.877 179.972 176.870 0.376 0.000 1.119 254 L CA 0.855 55.746 54.840 0.086 0.000 0.790 254 L CB -0.671 41.265 42.059 -0.204 0.000 0.919 254 L HN 0.256 nan 8.230 nan 0.000 0.443 255 M N -1.804 118.008 119.600 0.354 0.000 2.159 255 M HA -0.236 4.244 4.480 0.000 0.000 0.263 255 M C 2.171 178.487 176.300 0.027 0.000 1.063 255 M CA 1.558 56.975 55.300 0.196 0.000 1.110 255 M CB -0.383 32.220 32.600 0.005 0.000 1.374 255 M HN 0.316 nan 8.290 nan 0.000 0.411 256 H N -0.932 118.194 119.070 0.095 0.000 2.284 256 H HA -0.062 4.494 4.556 0.000 0.000 0.304 256 H C 2.140 177.440 175.328 -0.046 0.000 1.069 256 H CA 1.988 58.051 56.048 0.024 0.000 1.327 256 H CB -0.503 29.259 29.762 -0.000 0.000 1.387 256 H HN 0.245 nan 8.280 nan 0.000 0.498 257 T N 0.582 115.114 114.554 -0.036 0.000 2.649 257 T HA -0.219 4.131 4.350 0.000 0.000 0.268 257 T C 0.665 175.105 174.700 -0.433 0.000 1.036 257 T CA 1.619 63.499 62.100 -0.366 0.000 1.157 257 T CB -0.352 68.069 68.868 -0.746 0.000 0.861 257 T HN 0.186 nan 8.240 nan 0.000 0.445 258 F N 0.972 120.993 119.950 0.119 0.000 2.684 258 F HA 0.414 4.941 4.527 0.000 0.000 0.298 258 F C 0.877 176.705 175.800 0.047 0.000 1.120 258 F CA -1.235 56.827 58.000 0.104 0.000 1.332 258 F CB -0.899 38.222 39.000 0.201 0.000 0.986 258 F HN 0.014 nan 8.300 nan 0.000 0.524 259 N N 1.529 120.315 118.700 0.143 0.000 2.705 259 N HA -0.233 4.507 4.740 0.000 0.000 0.255 259 N C 0.074 175.620 175.510 0.059 0.000 1.008 259 N CA 0.455 53.568 53.050 0.104 0.000 0.742 259 N CB -0.747 37.808 38.487 0.114 0.000 0.906 259 N HN 0.396 nan 8.380 nan 0.000 0.541 260 A N 0.310 123.150 122.820 0.033 0.000 2.547 260 A HA 0.089 4.409 4.320 0.000 0.000 0.233 260 A C 1.063 178.695 177.584 0.081 0.000 1.067 260 A CA 0.861 52.876 52.037 -0.037 0.000 0.763 260 A CB 0.152 19.123 19.000 -0.048 0.000 1.007 260 A HN 0.723 nan 8.150 nan 0.000 0.506 261 H N 0.330 119.392 119.070 -0.013 0.000 2.639 261 H HA 0.458 5.014 4.556 0.000 0.000 0.267 261 H C 0.571 175.916 175.328 0.028 0.000 0.958 261 H CA 0.402 56.457 56.048 0.013 0.000 1.221 261 H CB 0.535 30.311 29.762 0.023 0.000 1.446 261 H HN 0.889 nan 8.280 nan 0.000 0.512 262 A N 0.479 123.379 122.820 0.133 0.000 2.583 262 A HA 0.702 5.023 4.320 0.000 0.000 0.292 262 A C -1.739 175.876 177.584 0.051 0.000 1.045 262 A CA -0.048 52.054 52.037 0.108 0.000 0.672 262 A CB 0.880 19.978 19.000 0.163 0.000 1.283 262 A HN 0.228 nan 8.150 nan 0.000 0.419 263 A N -0.187 122.670 122.820 0.063 0.000 2.604 263 A HA 0.946 5.266 4.320 0.000 0.000 0.295 263 A C -0.470 177.153 177.584 0.065 0.000 1.067 263 A CA 0.244 52.302 52.037 0.035 0.000 0.683 263 A CB 1.328 20.337 19.000 0.015 0.000 1.281 263 A HN 1.959 nan 8.150 nan 0.000 0.407 264 T N -0.259 114.327 114.554 0.053 0.000 2.831 264 T HA 0.672 5.022 4.350 0.000 0.000 0.287 264 T C -1.916 172.784 174.700 -0.001 0.000 1.070 264 T CA -0.082 62.048 62.100 0.049 0.000 1.010 264 T CB 1.408 70.339 68.868 0.104 0.000 1.264 264 T HN 0.963 nan 8.240 nan 0.000 0.532 265 D N 1.109 121.468 120.400 -0.069 0.000 2.433 265 D HA 0.357 4.997 4.640 0.000 0.000 0.236 265 D C -0.690 175.428 176.300 -0.304 0.000 1.026 265 D CA -0.686 53.242 54.000 -0.121 0.000 0.884 265 D CB 0.795 41.540 40.800 -0.092 0.000 1.384 265 D HN 0.289 nan 8.370 nan 0.000 0.477 266 I N 2.169 122.612 120.570 -0.211 0.000 2.291 266 I HA 0.221 4.391 4.170 0.000 0.000 0.292 266 I C 0.933 176.925 176.117 -0.208 0.000 1.064 266 I CA -0.123 61.054 61.300 -0.204 0.000 1.269 266 I CB -0.249 37.739 38.000 -0.021 0.000 1.418 266 I HN 0.641 nan 8.210 nan 0.000 0.485 267 T N 1.509 115.859 114.554 -0.340 0.000 2.512 267 T HA 0.368 4.719 4.350 0.000 0.000 0.211 267 T C 1.406 176.191 174.700 0.142 0.000 0.767 267 T CA 0.183 62.210 62.100 -0.121 0.000 1.287 267 T CB 0.220 68.956 68.868 -0.221 0.000 1.656 267 T HN 0.380 nan 8.240 nan 0.000 0.479 268 G N -0.025 108.794 108.800 0.032 0.000 2.501 268 G HA2 -0.035 3.925 3.960 0.000 0.000 0.220 268 G HA3 -0.035 3.925 3.960 0.000 0.000 0.220 268 G C 0.656 175.556 174.900 0.000 0.000 1.114 268 G CA 0.467 45.526 45.100 -0.068 0.000 0.757 268 G HN 0.473 nan 8.290 nan 0.000 0.559 269 F N 0.935 120.967 119.950 0.137 0.000 2.727 269 F HA 0.396 4.924 4.527 0.000 0.000 0.302 269 F C 1.714 177.482 175.800 -0.054 0.000 1.097 269 F CA -0.368 57.548 58.000 -0.139 0.000 1.330 269 F CB -0.195 38.495 39.000 -0.516 0.000 1.084 269 F HN 0.329 nan 8.300 nan 0.000 0.578 270 G N 0.962 109.936 108.800 0.289 0.000 2.782 270 G HA2 -0.295 3.665 3.960 0.000 0.000 0.228 270 G HA3 -0.295 3.665 3.960 0.000 0.000 0.228 270 G C 0.691 175.744 174.900 0.254 0.000 1.372 270 G CA -0.152 45.082 45.100 0.225 0.000 0.862 270 G HN 0.200 nan 8.290 nan 0.000 0.547 271 I N -0.499 120.164 120.570 0.154 0.000 2.163 271 I HA -0.008 4.162 4.170 0.000 0.000 0.240 271 I C 2.579 178.773 176.117 0.129 0.000 1.081 271 I CA 2.438 63.816 61.300 0.131 0.000 1.353 271 I CB -0.379 37.658 38.000 0.062 0.000 1.054 271 I HN 0.684 nan 8.210 nan 0.000 0.407 272 L N 0.814 122.093 121.223 0.092 0.000 2.056 272 L HA 0.018 4.358 4.340 0.000 0.000 0.207 272 L C 2.367 179.271 176.870 0.056 0.000 1.078 272 L CA 2.171 57.056 54.840 0.074 0.000 0.749 272 L CB -1.675 40.414 42.059 0.051 0.000 0.901 272 L HN 0.336 nan 8.230 nan 0.000 0.433 273 G N -1.422 107.390 108.800 0.021 0.000 2.476 273 G HA2 -0.301 3.660 3.960 0.000 0.000 0.218 273 G HA3 -0.301 3.660 3.960 0.000 0.000 0.218 273 G C 1.535 176.391 174.900 -0.074 0.000 1.164 273 G CA 1.063 46.114 45.100 -0.083 0.000 0.768 273 G HN 0.561 nan 8.290 nan 0.000 0.560 274 H N 0.499 119.661 119.070 0.154 0.000 2.403 274 H HA 0.140 4.696 4.556 0.000 0.000 0.298 274 H C 2.949 178.366 175.328 0.148 0.000 1.059 274 H CA 0.958 57.100 56.048 0.156 0.000 1.363 274 H CB -0.315 29.527 29.762 0.135 0.000 1.410 274 H HN 0.395 nan 8.280 nan 0.000 0.528 275 A N 1.205 124.178 122.820 0.255 0.000 1.933 275 A HA -0.196 4.124 4.320 0.000 0.000 0.218 275 A C 2.321 180.070 177.584 0.275 0.000 1.175 275 A CA 1.479 53.695 52.037 0.297 0.000 0.628 275 A CB -0.388 18.762 19.000 0.251 0.000 0.814 275 A HN 0.436 nan 8.150 nan 0.000 0.444 276 Q N -1.174 118.704 119.800 0.129 0.000 2.187 276 Q HA -0.134 4.206 4.340 0.000 0.000 0.199 276 Q C 1.954 177.959 176.000 0.008 0.000 0.957 276 Q CA 1.262 57.083 55.803 0.030 0.000 0.857 276 Q CB -0.191 28.538 28.738 -0.015 0.000 0.929 276 Q HN 0.756 nan 8.270 nan 0.000 0.453 277 N N 0.600 119.331 118.700 0.052 0.000 2.270 277 N HA -0.141 4.599 4.740 0.000 0.000 0.181 277 N C 1.518 177.083 175.510 0.091 0.000 1.016 277 N CA 0.466 53.551 53.050 0.058 0.000 0.870 277 N CB 0.020 38.565 38.487 0.096 0.000 0.979 277 N HN 0.116 nan 8.380 nan 0.000 0.431 278 L N 0.349 121.672 121.223 0.167 0.000 2.072 278 L HA 0.201 4.541 4.340 0.000 0.000 0.205 278 L C 2.142 179.072 176.870 0.099 0.000 1.079 278 L CA 1.690 56.662 54.840 0.221 0.000 0.752 278 L CB -1.124 41.166 42.059 0.386 0.000 0.906 278 L HN 0.202 nan 8.230 nan 0.000 0.436 279 A N 0.629 123.363 122.820 -0.142 0.000 1.883 279 A HA -0.297 4.024 4.320 0.000 0.000 0.217 279 A C 2.197 179.593 177.584 -0.314 0.000 1.186 279 A CA 2.256 53.869 52.037 -0.707 0.000 0.624 279 A CB -0.782 17.700 19.000 -0.864 0.000 0.822 279 A HN 0.650 nan 8.150 nan 0.000 0.444 280 K N -0.796 119.506 120.400 -0.163 0.000 2.442 280 K HA -0.157 4.163 4.320 0.000 0.000 0.198 280 K C 1.642 178.209 176.600 -0.055 0.000 1.044 280 K CA 1.707 57.936 56.287 -0.097 0.000 0.948 280 K CB -0.104 32.359 32.500 -0.061 0.000 0.762 280 K HN 0.394 nan 8.250 nan 0.000 0.472 281 Q N 0.787 120.567 119.800 -0.033 0.000 2.392 281 Q HA 0.069 4.410 4.340 0.000 0.000 0.203 281 Q C -0.181 175.825 176.000 0.009 0.000 0.917 281 Q CA 0.257 56.066 55.803 0.009 0.000 0.939 281 Q CB 0.397 29.166 28.738 0.052 0.000 1.063 281 Q HN 0.294 nan 8.270 nan 0.000 0.516 282 Q N 0.345 120.131 119.800 -0.025 0.000 2.313 282 Q HA 0.037 4.377 4.340 0.000 0.000 0.266 282 Q C 0.360 176.355 176.000 -0.008 0.000 0.989 282 Q CA 0.238 56.038 55.803 -0.005 0.000 0.890 282 Q CB 0.988 29.706 28.738 -0.032 0.000 1.200 282 Q HN 0.275 nan 8.270 nan 0.000 0.396 283 R N 2.564 123.069 120.500 0.009 0.000 2.070 283 R HA -0.077 4.263 4.340 0.000 0.000 0.233 283 R C 0.251 176.549 176.300 -0.004 0.000 1.137 283 R CA 0.902 57.003 56.100 0.003 0.000 0.945 283 R CB 0.309 30.612 30.300 0.006 0.000 0.845 283 R HN 0.615 nan 8.270 nan 0.000 0.430 284 N N 1.561 120.261 118.700 -0.001 0.000 2.371 284 N HA -0.049 4.691 4.740 0.000 0.000 0.243 284 N C -0.721 174.784 175.510 -0.010 0.000 1.287 284 N CA 0.333 53.382 53.050 -0.001 0.000 0.911 284 N CB 0.544 39.036 38.487 0.009 0.000 1.142 284 N HN 0.217 nan 8.380 nan 0.000 0.451 285 E N 0.821 121.016 120.200 -0.008 0.000 1.791 285 E HA 0.166 4.516 4.350 0.000 0.000 0.263 285 E C -0.488 176.107 176.600 -0.009 0.000 1.213 285 E CA -0.314 56.077 56.400 -0.015 0.000 0.991 285 E CB 0.142 29.836 29.700 -0.010 0.000 1.068 285 E HN 0.287 nan 8.360 nan 0.000 0.417 286 V N -0.740 119.157 119.914 -0.027 0.000 2.962 286 V HA 0.693 4.814 4.120 0.000 0.000 0.313 286 V C -0.167 175.873 176.094 -0.090 0.000 1.099 286 V CA -0.858 61.437 62.300 -0.009 0.000 0.971 286 V CB 2.338 34.198 31.823 0.060 0.000 1.028 286 V HN 0.228 nan 8.190 nan 0.000 0.430 287 S N 2.191 117.873 115.700 -0.030 0.000 2.566 287 S HA 0.874 5.345 4.470 0.000 0.000 0.298 287 S C -1.237 173.453 174.600 0.150 0.000 1.083 287 S CA -0.317 57.836 58.200 -0.078 0.000 0.978 287 S CB 1.449 64.630 63.200 -0.031 0.000 1.073 287 S HN 0.602 nan 8.310 nan 0.000 0.491 288 F N 1.705 121.669 119.950 0.022 0.000 2.420 288 F HA 0.537 5.064 4.527 0.000 0.000 0.342 288 F C -0.016 175.794 175.800 0.017 0.000 1.113 288 F CA -1.514 56.503 58.000 0.028 0.000 1.059 288 F CB 0.970 39.987 39.000 0.028 0.000 1.128 288 F HN 0.089 nan 8.300 nan 0.000 0.475 289 V N 5.445 125.489 119.914 0.217 0.000 2.409 289 V HA 0.433 4.553 4.120 0.000 0.000 0.291 289 V C -0.039 176.080 176.094 0.042 0.000 1.020 289 V CA -0.688 61.657 62.300 0.075 0.000 0.848 289 V CB 1.821 33.677 31.823 0.055 0.000 0.990 289 V HN 0.515 nan 8.190 nan 0.000 0.430 290 I N 4.004 124.548 120.570 -0.043 0.000 2.339 290 I HA 0.409 4.579 4.170 0.000 0.000 0.290 290 I C 0.596 176.643 176.117 -0.117 0.000 0.994 290 I CA -0.223 61.070 61.300 -0.011 0.000 1.191 290 I CB 1.436 39.442 38.000 0.011 0.000 1.343 290 I HN 0.691 nan 8.210 nan 0.000 0.458 291 H N 3.210 122.283 119.070 0.006 0.000 2.557 291 H HA 0.151 4.707 4.556 0.000 0.000 0.281 291 H C -0.084 175.239 175.328 -0.007 0.000 0.990 291 H CA 0.157 56.208 56.048 0.004 0.000 1.278 291 H CB 0.329 30.096 29.762 0.007 0.000 1.451 291 H HN 0.658 nan 8.280 nan 0.000 0.516 292 N N -0.080 118.682 118.700 0.104 0.000 2.321 292 N HA 0.383 5.123 4.740 0.000 0.000 0.290 292 N C -1.651 173.838 175.510 -0.035 0.000 1.212 292 N CA -0.794 52.273 53.050 0.027 0.000 0.767 292 N CB 1.876 40.383 38.487 0.033 0.000 1.494 292 N HN -0.052 nan 8.380 nan 0.000 0.479 293 L N -0.023 121.146 121.223 -0.091 0.000 2.372 293 L HA 0.555 4.896 4.340 0.000 0.000 0.274 293 L C -2.598 174.113 176.870 -0.266 0.000 0.988 293 L CA -1.884 52.865 54.840 -0.152 0.000 0.833 293 L CB 2.408 44.398 42.059 -0.116 0.000 1.236 293 L HN 0.469 nan 8.230 nan 0.000 0.410 294 P HA 0.258 nan 4.420 nan 0.000 0.288 294 P C -0.748 176.209 177.300 -0.570 0.000 1.363 294 P CA -0.291 62.344 63.100 -0.776 0.000 0.837 294 P CB 1.356 31.966 31.700 -1.818 0.000 0.981 295 V N 4.901 124.599 119.914 -0.360 0.000 2.628 295 V HA 0.243 4.363 4.120 0.000 0.000 0.306 295 V C 0.352 176.333 176.094 -0.187 0.000 1.045 295 V CA -1.159 60.995 62.300 -0.243 0.000 0.905 295 V CB 1.820 33.539 31.823 -0.174 0.000 0.997 295 V HN 0.310 nan 8.190 nan 0.000 0.436 296 L N 3.384 124.518 121.223 -0.149 0.000 2.615 296 L HA 0.083 4.423 4.340 0.000 0.000 0.284 296 L C 1.152 177.974 176.870 -0.081 0.000 1.237 296 L CA 0.605 55.387 54.840 -0.097 0.000 0.905 296 L CB -0.545 41.458 42.059 -0.093 0.000 1.149 296 L HN 0.913 nan 8.230 nan 0.000 0.499 297 A N 3.463 126.254 122.820 -0.049 0.000 2.572 297 A HA 0.199 4.519 4.320 0.000 0.000 0.256 297 A C 1.253 178.812 177.584 -0.042 0.000 1.041 297 A CA 0.791 52.806 52.037 -0.035 0.000 0.790 297 A CB -0.287 18.706 19.000 -0.011 0.000 0.947 297 A HN 0.788 nan 8.150 nan 0.000 0.518 298 K N 0.433 120.806 120.400 -0.044 0.000 3.610 298 K HA -0.215 4.106 4.320 0.000 0.000 0.283 298 K C 1.340 177.902 176.600 -0.064 0.000 1.210 298 K CA 1.857 58.119 56.287 -0.042 0.000 1.026 298 K CB -2.132 30.353 32.500 -0.025 0.000 1.295 298 K HN 0.815 nan 8.250 nan 0.000 0.468 299 M N -0.279 119.265 119.600 -0.093 0.000 2.213 299 M HA 0.094 4.574 4.480 0.000 0.000 0.263 299 M C 2.572 178.792 176.300 -0.133 0.000 1.062 299 M CA 2.137 57.353 55.300 -0.141 0.000 1.105 299 M CB -1.528 30.968 32.600 -0.173 0.000 1.385 299 M HN 0.527 nan 8.290 nan 0.000 0.417 300 A N 0.237 122.996 122.820 -0.102 0.000 1.940 300 A HA -0.031 4.289 4.320 0.000 0.000 0.219 300 A C 2.450 180.005 177.584 -0.049 0.000 1.176 300 A CA 2.125 54.114 52.037 -0.080 0.000 0.631 300 A CB -0.854 18.099 19.000 -0.077 0.000 0.814 300 A HN 0.474 nan 8.150 nan 0.000 0.446 301 A N -0.670 122.127 122.820 -0.039 0.000 1.898 301 A HA 0.031 4.351 4.320 0.000 0.000 0.216 301 A C 2.224 179.814 177.584 0.010 0.000 1.181 301 A CA 1.705 53.735 52.037 -0.012 0.000 0.620 301 A CB -0.852 18.143 19.000 -0.009 0.000 0.819 301 A HN 0.376 nan 8.150 nan 0.000 0.442 302 V N -0.541 119.368 119.914 -0.008 0.000 2.343 302 V HA -0.207 3.913 4.120 0.000 0.000 0.247 302 V C 2.803 178.955 176.094 0.096 0.000 1.051 302 V CA 2.269 64.587 62.300 0.031 0.000 1.036 302 V CB -0.758 31.035 31.823 -0.051 0.000 0.654 302 V HN 0.653 nan 8.190 nan 0.000 0.451 303 S N 0.032 115.748 115.700 0.027 0.000 2.359 303 S HA -0.272 4.198 4.470 0.000 0.000 0.224 303 S C 2.339 177.041 174.600 0.170 0.000 1.035 303 S CA 2.386 60.678 58.200 0.152 0.000 1.018 303 S CB -0.397 62.828 63.200 0.041 0.000 0.876 303 S HN 0.652 nan 8.310 nan 0.000 0.448 304 K N 0.843 121.290 120.400 0.078 0.000 2.074 304 K HA 0.075 4.396 4.320 0.000 0.000 0.209 304 K C 2.302 178.953 176.600 0.086 0.000 1.048 304 K CA 1.954 58.278 56.287 0.060 0.000 0.926 304 K CB -1.629 30.885 32.500 0.023 0.000 0.713 304 K HN 0.675 nan 8.250 nan 0.000 0.444 305 A N -0.112 122.770 122.820 0.103 0.000 1.968 305 A HA 0.021 4.341 4.320 0.000 0.000 0.217 305 A C 2.243 179.901 177.584 0.123 0.000 1.169 305 A CA 1.308 53.407 52.037 0.103 0.000 0.638 305 A CB -0.623 18.440 19.000 0.104 0.000 0.812 305 A HN 0.649 nan 8.150 nan 0.000 0.446 306 C N -0.169 119.245 119.300 0.190 0.000 2.449 306 C HA 0.462 4.923 4.460 0.000 0.000 0.322 306 C C 1.944 176.986 174.990 0.087 0.000 1.309 306 C CA -0.283 58.839 59.018 0.173 0.000 1.657 306 C CB -2.122 25.812 27.740 0.324 0.000 1.718 306 C HN 0.942 nan 8.230 nan 0.000 0.596 307 G N 2.345 111.195 108.800 0.084 0.000 2.629 307 G HA2 -0.310 3.650 3.960 0.000 0.000 0.313 307 G HA3 -0.310 3.650 3.960 0.000 0.000 0.313 307 G C 0.470 175.415 174.900 0.076 0.000 1.217 307 G CA 0.650 45.787 45.100 0.061 0.000 0.994 307 G HN 0.478 nan 8.290 nan 0.000 0.549 308 N N 0.919 119.644 118.700 0.041 0.000 2.380 308 N HA 0.220 4.961 4.740 0.000 0.000 0.255 308 N C 1.703 177.208 175.510 -0.009 0.000 1.158 308 N CA 0.586 53.665 53.050 0.050 0.000 0.878 308 N CB 0.555 39.063 38.487 0.035 0.000 1.138 308 N HN 0.594 nan 8.380 nan 0.000 0.509 309 M N -0.878 118.672 119.600 -0.083 0.000 2.254 309 M HA 0.007 4.487 4.480 0.000 0.000 0.265 309 M C 0.308 176.338 176.300 -0.449 0.000 1.066 309 M CA 1.766 56.876 55.300 -0.317 0.000 1.123 309 M CB 0.162 32.458 32.600 -0.507 0.000 1.388 309 M HN -0.042 nan 8.290 nan 0.000 0.425 310 F N -0.629 119.375 119.950 0.090 0.000 2.532 310 F HA 0.432 4.960 4.527 0.000 0.000 0.278 310 F C 1.663 177.510 175.800 0.078 0.000 0.975 310 F CA 0.530 58.575 58.000 0.075 0.000 1.292 310 F CB -0.603 38.432 39.000 0.058 0.000 1.112 310 F HN 0.194 nan 8.300 nan 0.000 0.703 311 G N 1.593 110.561 108.800 0.281 0.000 2.246 311 G HA2 -0.299 3.661 3.960 0.000 0.000 0.273 311 G HA3 -0.299 3.661 3.960 0.000 0.000 0.273 311 G C 0.943 175.952 174.900 0.182 0.000 1.055 311 G CA 0.558 45.808 45.100 0.250 0.000 0.851 311 G HN 0.393 nan 8.290 nan 0.000 0.500 312 L N -0.285 121.015 121.223 0.128 0.000 2.017 312 L HA 0.140 4.481 4.340 0.000 0.000 0.208 312 L C 2.790 179.651 176.870 -0.014 0.000 1.073 312 L CA 2.823 57.691 54.840 0.047 0.000 0.745 312 L CB -0.292 41.760 42.059 -0.012 0.000 0.894 312 L HN 0.483 nan 8.230 nan 0.000 0.432 313 M N -1.681 117.861 119.600 -0.097 0.000 2.557 313 M HA -0.074 4.406 4.480 0.000 0.000 0.259 313 M C 1.475 177.680 176.300 -0.158 0.000 1.086 313 M CA 0.579 55.786 55.300 -0.154 0.000 1.096 313 M CB -0.513 31.962 32.600 -0.209 0.000 1.424 313 M HN 0.286 nan 8.290 nan 0.000 0.488 314 H N -0.002 119.080 119.070 0.021 0.000 2.551 314 H HA 0.190 4.746 4.556 0.000 0.000 0.266 314 H C 1.835 177.172 175.328 0.016 0.000 0.964 314 H CA 1.157 57.215 56.048 0.016 0.000 1.180 314 H CB 0.401 30.176 29.762 0.022 0.000 1.408 314 H HN 0.563 nan 8.280 nan 0.000 0.563 315 G N 0.377 109.248 108.800 0.118 0.000 2.195 315 G HA2 -0.298 3.662 3.960 0.000 0.000 0.224 315 G HA3 -0.298 3.662 3.960 0.000 0.000 0.224 315 G C 1.193 176.147 174.900 0.089 0.000 0.990 315 G CA 0.625 45.775 45.100 0.083 0.000 0.639 315 G HN 0.499 nan 8.290 nan 0.000 0.514 316 T N -2.398 112.219 114.554 0.105 0.000 3.176 316 T HA 0.450 4.800 4.350 0.000 0.000 0.263 316 T C 0.926 175.700 174.700 0.123 0.000 1.021 316 T CA 0.459 62.617 62.100 0.097 0.000 0.905 316 T CB 0.046 68.955 68.868 0.069 0.000 1.057 316 T HN 0.897 nan 8.240 nan 0.000 0.558 317 C N 4.086 123.463 119.300 0.129 0.000 2.566 317 C HA 0.435 4.895 4.460 0.000 0.000 0.393 317 C C -2.291 172.776 174.990 0.127 0.000 1.309 317 C CA -2.083 57.022 59.018 0.145 0.000 1.801 317 C CB -0.260 27.557 27.740 0.129 0.000 2.493 317 C HN 0.344 nan 8.230 nan 0.000 0.575 318 P HA 0.122 nan 4.420 nan 0.000 0.264 318 P C -0.371 176.973 177.300 0.073 0.000 1.193 318 P CA 0.665 63.834 63.100 0.114 0.000 0.763 318 P CB 0.429 32.192 31.700 0.105 0.000 0.810 319 E N 1.436 121.673 120.200 0.062 0.000 2.239 319 E HA 0.423 4.774 4.350 0.000 0.000 0.261 319 E C -0.257 176.333 176.600 -0.016 0.000 1.016 319 E CA -0.316 56.090 56.400 0.011 0.000 0.882 319 E CB 0.970 30.671 29.700 0.003 0.000 1.190 319 E HN 0.248 nan 8.360 nan 0.000 0.415 320 T N 0.499 115.029 114.554 -0.041 0.000 2.812 320 T HA 0.165 4.515 4.350 0.000 0.000 0.282 320 T C 0.070 174.726 174.700 -0.073 0.000 0.990 320 T CA -0.478 61.586 62.100 -0.060 0.000 0.960 320 T CB 0.888 69.722 68.868 -0.056 0.000 0.948 320 T HN 0.475 nan 8.240 nan 0.000 0.438 321 S N 1.966 117.616 115.700 -0.085 0.000 3.628 321 S HA -0.130 4.340 4.470 0.000 0.000 0.373 321 S C 0.879 175.438 174.600 -0.069 0.000 0.968 321 S CA 0.427 58.578 58.200 -0.082 0.000 1.215 321 S CB -1.196 61.952 63.200 -0.086 0.000 0.912 321 S HN 1.132 nan 8.310 nan 0.000 0.495 322 G N 0.535 109.293 108.800 -0.070 0.000 2.563 322 G HA2 0.647 4.607 3.960 0.000 0.000 0.283 322 G HA3 0.647 4.607 3.960 0.000 0.000 0.283 322 G C 0.658 175.539 174.900 -0.032 0.000 1.309 322 G CA -0.108 44.962 45.100 -0.050 0.000 1.022 322 G HN 0.865 nan 8.290 nan 0.000 0.501 323 G N -1.747 107.050 108.800 -0.005 0.000 2.588 323 G HA2 0.458 4.418 3.960 0.000 0.000 0.278 323 G HA3 0.458 4.418 3.960 0.000 0.000 0.278 323 G C -0.040 174.871 174.900 0.019 0.000 1.307 323 G CA -0.847 44.269 45.100 0.026 0.000 1.016 323 G HN 0.538 nan 8.290 nan 0.000 0.503 324 L N -0.304 120.946 121.223 0.044 0.000 2.371 324 L HA 0.344 4.684 4.340 0.000 0.000 0.272 324 L C -0.320 176.555 176.870 0.008 0.000 1.124 324 L CA -0.655 54.203 54.840 0.030 0.000 0.816 324 L CB 1.355 43.448 42.059 0.056 0.000 1.129 324 L HN 0.259 nan 8.230 nan 0.000 0.448 325 L N 4.978 126.192 121.223 -0.015 0.000 2.280 325 L HA 0.532 4.872 4.340 0.000 0.000 0.287 325 L C -0.498 176.315 176.870 -0.095 0.000 1.023 325 L CA 0.147 54.958 54.840 -0.049 0.000 0.819 325 L CB 0.806 42.847 42.059 -0.029 0.000 1.212 325 L HN 0.333 nan 8.230 nan 0.000 0.420 326 I N 4.184 124.655 120.570 -0.165 0.000 2.433 326 I HA 0.333 4.503 4.170 0.000 0.000 0.292 326 I C -0.635 175.332 176.117 -0.249 0.000 1.001 326 I CA -0.685 60.487 61.300 -0.213 0.000 1.119 326 I CB 1.702 39.490 38.000 -0.353 0.000 1.289 326 I HN 0.485 nan 8.210 nan 0.000 0.438 327 C N 7.167 126.346 119.300 -0.202 0.000 2.303 327 C HA 0.572 5.032 4.460 0.000 0.000 0.341 327 C C 0.242 175.107 174.990 -0.209 0.000 1.244 327 C CA -0.361 58.541 59.018 -0.193 0.000 1.765 327 C CB -0.837 26.858 27.740 -0.074 0.000 2.379 327 C HN 0.519 nan 8.230 nan 0.000 0.530 328 L N 5.757 126.825 121.223 -0.258 0.000 2.381 328 L HA 0.463 4.803 4.340 0.000 0.000 0.268 328 L C -2.338 174.350 176.870 -0.303 0.000 0.997 328 L CA -1.932 52.716 54.840 -0.320 0.000 0.818 328 L CB 2.088 43.966 42.059 -0.302 0.000 1.310 328 L HN 0.296 nan 8.230 nan 0.000 0.416 329 P HA 0.021 nan 4.420 nan 0.000 0.265 329 P C -0.078 177.151 177.300 -0.118 0.000 1.187 329 P CA -0.096 62.879 63.100 -0.209 0.000 0.766 329 P CB 0.457 32.064 31.700 -0.155 0.000 0.820 330 R N 3.657 124.117 120.500 -0.067 0.000 2.103 330 R HA -0.215 4.125 4.340 0.000 0.000 0.242 330 R C 1.853 178.120 176.300 -0.055 0.000 1.142 330 R CA 1.481 57.545 56.100 -0.059 0.000 0.960 330 R CB -1.120 29.160 30.300 -0.034 0.000 0.858 330 R HN 0.513 nan 8.270 nan 0.000 0.439 331 E N 1.576 121.756 120.200 -0.034 0.000 2.118 331 E HA -0.245 4.106 4.350 0.000 0.000 0.195 331 E C 1.705 178.286 176.600 -0.032 0.000 0.992 331 E CA 1.279 57.666 56.400 -0.021 0.000 0.804 331 E CB -0.242 29.460 29.700 0.004 0.000 0.741 331 E HN 0.455 nan 8.360 nan 0.000 0.458 332 Q N 0.304 120.083 119.800 -0.035 0.000 2.212 332 Q HA 0.131 4.471 4.340 0.000 0.000 0.199 332 Q C 2.258 178.152 176.000 -0.176 0.000 0.950 332 Q CA 1.153 56.935 55.803 -0.035 0.000 0.863 332 Q CB -0.172 28.610 28.738 0.072 0.000 0.944 332 Q HN 0.443 nan 8.270 nan 0.000 0.465 333 A N 1.515 124.242 122.820 -0.156 0.000 1.917 333 A HA -0.189 4.131 4.320 0.000 0.000 0.219 333 A C 2.345 179.829 177.584 -0.167 0.000 1.182 333 A CA 2.087 54.015 52.037 -0.182 0.000 0.633 333 A CB -0.712 18.192 19.000 -0.161 0.000 0.819 333 A HN 0.366 nan 8.150 nan 0.000 0.448 334 A N -0.344 122.387 122.820 -0.148 0.000 1.883 334 A HA -0.199 4.121 4.320 0.000 0.000 0.217 334 A C 2.267 179.734 177.584 -0.195 0.000 1.186 334 A CA 1.717 53.673 52.037 -0.136 0.000 0.624 334 A CB -0.489 18.452 19.000 -0.099 0.000 0.822 334 A HN 0.575 nan 8.150 nan 0.000 0.444 335 R N -2.017 118.311 120.500 -0.286 0.000 2.066 335 R HA -0.080 4.261 4.340 0.000 0.000 0.232 335 R C 2.048 177.906 176.300 -0.738 0.000 1.131 335 R CA 1.476 57.334 56.100 -0.403 0.000 0.955 335 R CB -0.580 29.525 30.300 -0.324 0.000 0.851 335 R HN 0.591 nan 8.270 nan 0.000 0.432 336 F N 1.099 120.229 119.950 -1.366 0.000 2.063 336 F HA -0.394 4.133 4.527 0.000 0.000 0.298 336 F C 2.272 177.831 175.800 -0.401 0.000 1.109 336 F CA 1.686 59.048 58.000 -1.063 0.000 1.212 336 F CB -0.325 38.297 39.000 -0.630 0.000 0.973 336 F HN 0.030 nan 8.300 nan 0.000 0.480 337 C N 0.313 119.612 119.300 -0.002 0.000 2.429 337 C HA -0.080 4.380 4.460 0.000 0.000 0.277 337 C C 3.145 178.050 174.990 -0.143 0.000 1.262 337 C CA 1.057 60.059 59.018 -0.026 0.000 1.733 337 C CB -1.813 25.890 27.740 -0.062 0.000 2.010 337 C HN 0.670 nan 8.230 nan 0.000 0.483 338 A N 0.501 123.225 122.820 -0.160 0.000 1.898 338 A HA -0.192 4.128 4.320 0.000 0.000 0.216 338 A C 2.029 179.534 177.584 -0.131 0.000 1.181 338 A CA 2.115 54.070 52.037 -0.136 0.000 0.620 338 A CB -0.548 18.385 19.000 -0.112 0.000 0.819 338 A HN 0.575 nan 8.150 nan 0.000 0.442 339 E N 0.055 120.165 120.200 -0.150 0.000 2.072 339 E HA -0.099 4.251 4.350 0.000 0.000 0.191 339 E C 1.654 178.163 176.600 -0.152 0.000 0.985 339 E CA 1.249 57.592 56.400 -0.095 0.000 0.801 339 E CB -0.379 29.353 29.700 0.053 0.000 0.750 339 E HN 0.568 nan 8.360 nan 0.000 0.452 340 I N -0.166 120.257 120.570 -0.245 0.000 2.676 340 I HA -0.141 4.029 4.170 0.000 0.000 0.259 340 I C 2.175 178.208 176.117 -0.141 0.000 1.194 340 I CA 0.760 61.927 61.300 -0.222 0.000 1.473 340 I CB -0.016 37.809 38.000 -0.293 0.000 1.096 340 I HN 0.077 nan 8.210 nan 0.000 0.443 341 K N -0.112 120.200 120.400 -0.148 0.000 2.062 341 K HA -0.059 4.262 4.320 0.000 0.000 0.205 341 K C 0.545 177.064 176.600 -0.135 0.000 1.051 341 K CA 0.927 57.127 56.287 -0.145 0.000 0.941 341 K CB 0.171 32.580 32.500 -0.152 0.000 0.719 341 K HN 0.156 nan 8.250 nan 0.000 0.440 342 S N 0.973 116.604 115.700 -0.115 0.000 2.775 342 S HA 0.388 4.858 4.470 0.000 0.000 0.277 342 S C -2.755 171.795 174.600 -0.083 0.000 1.156 342 S CA -1.624 56.515 58.200 -0.101 0.000 1.081 342 S CB 1.344 64.492 63.200 -0.086 0.000 1.054 342 S HN -0.026 nan 8.310 nan 0.000 0.482 348 G N 0.594 109.169 108.800 -0.374 0.000 2.367 348 G HA2 0.587 4.547 3.960 0.000 0.000 0.314 348 G HA3 0.587 4.547 3.960 0.000 0.000 0.314 348 G C -0.973 173.551 174.900 -0.628 0.000 1.130 348 G CA -0.185 44.704 45.100 -0.352 0.000 0.864 348 G HN 0.191 nan 8.290 nan 0.000 0.486 349 H N 0.168 119.182 119.070 -0.093 0.000 2.974 349 H HA 0.240 4.796 4.556 0.000 0.000 0.366 349 H C -0.719 174.508 175.328 -0.167 0.000 1.155 349 H CA -0.561 55.428 56.048 -0.097 0.000 1.186 349 H CB 2.176 31.901 29.762 -0.061 0.000 1.799 349 H HN 0.629 nan 8.280 nan 0.000 0.541 350 Q N 1.523 121.256 119.800 -0.112 0.000 2.352 350 Q HA 0.572 4.912 4.340 0.000 0.000 0.260 350 Q C -1.076 174.509 176.000 -0.693 0.000 0.976 350 Q CA -0.476 55.072 55.803 -0.426 0.000 0.881 350 Q CB 0.711 29.154 28.738 -0.492 0.000 1.235 350 Q HN 0.726 nan 8.270 nan 0.000 0.419 351 A N 4.286 126.648 122.820 -0.764 0.000 2.469 351 A HA 0.711 5.031 4.320 0.000 0.000 0.299 351 A C -1.748 175.445 177.584 -0.652 0.000 1.098 351 A CA -0.737 50.968 52.037 -0.553 0.000 0.737 351 A CB 1.228 20.192 19.000 -0.061 0.000 1.312 351 A HN 0.807 nan 8.150 nan 0.000 0.414 352 W N 0.926 122.229 121.300 0.005 0.000 2.736 352 W HA 0.471 5.131 4.660 0.000 0.000 0.335 352 W C -0.862 175.635 176.519 -0.036 0.000 1.059 352 W CA -0.608 56.729 57.345 -0.013 0.000 1.226 352 W CB 1.638 31.091 29.460 -0.012 0.000 1.416 352 W HN 0.449 nan 8.180 nan 0.000 0.505 353 I N 4.414 125.080 120.570 0.159 0.000 2.294 353 I HA 0.041 4.211 4.170 0.000 0.000 0.295 353 I C 1.305 177.475 176.117 0.088 0.000 1.098 353 I CA 0.115 61.453 61.300 0.064 0.000 1.277 353 I CB 0.421 38.423 38.000 0.002 0.000 1.434 353 I HN 0.402 nan 8.210 nan 0.000 0.498 354 I N 2.244 122.858 120.570 0.072 0.000 3.968 354 I HA 0.572 4.742 4.170 0.000 0.000 0.328 354 I C 0.754 176.927 176.117 0.092 0.000 1.290 354 I CA -0.057 61.288 61.300 0.076 0.000 1.163 354 I CB 0.401 38.432 38.000 0.052 0.000 1.024 354 I HN 0.537 nan 8.210 nan 0.000 0.413 355 G N 1.146 109.989 108.800 0.070 0.000 2.489 355 G HA2 0.537 4.497 3.960 0.000 0.000 0.305 355 G HA3 0.537 4.497 3.960 0.000 0.000 0.305 355 G C -2.056 172.881 174.900 0.063 0.000 1.311 355 G CA -0.528 44.665 45.100 0.155 0.000 0.813 355 G HN 0.125 nan 8.290 nan 0.000 0.480 356 I N -0.828 119.810 120.570 0.114 0.000 2.828 356 I HA 0.764 4.934 4.170 0.000 0.000 0.302 356 I C -0.273 175.899 176.117 0.092 0.000 1.101 356 I CA -1.286 60.053 61.300 0.065 0.000 1.031 356 I CB 1.871 39.916 38.000 0.074 0.000 1.231 356 I HN 0.790 nan 8.210 nan 0.000 0.427 357 V N 6.191 126.152 119.914 0.079 0.000 2.407 357 V HA 0.641 4.761 4.120 0.000 0.000 0.278 357 V C -0.356 175.827 176.094 0.148 0.000 1.037 357 V CA -0.054 62.348 62.300 0.171 0.000 0.900 357 V CB 1.304 33.221 31.823 0.156 0.000 0.983 357 V HN 0.759 nan 8.190 nan 0.000 0.459 358 E N 2.942 123.240 120.200 0.163 0.000 2.416 358 E HA 0.602 4.952 4.350 0.000 0.000 0.273 358 E C -0.783 175.867 176.600 0.084 0.000 0.935 358 E CA -0.958 55.506 56.400 0.106 0.000 0.784 358 E CB 1.767 31.525 29.700 0.097 0.000 1.301 358 E HN 0.401 nan 8.360 nan 0.000 0.454 359 K N 0.074 120.508 120.400 0.057 0.000 2.485 359 K HA 0.496 4.816 4.320 0.000 0.000 0.277 359 K C -0.041 176.574 176.600 0.025 0.000 0.990 359 K CA 0.828 57.137 56.287 0.037 0.000 0.994 359 K CB 0.133 32.650 32.500 0.028 0.000 0.906 359 K HN 0.763 nan 8.250 nan 0.000 0.488 360 G N 1.450 110.254 108.800 0.006 0.000 2.356 360 G HA2 0.121 4.081 3.960 0.000 0.000 0.281 360 G HA3 0.121 4.081 3.960 0.000 0.000 0.281 360 G C -0.959 173.924 174.900 -0.029 0.000 1.246 360 G CA -0.062 45.032 45.100 -0.010 0.000 0.889 360 G HN 0.740 nan 8.290 nan 0.000 0.486 361 N N -0.326 118.348 118.700 -0.044 0.000 2.467 361 N HA 0.186 4.926 4.740 0.000 0.000 0.278 361 N C 0.472 175.934 175.510 -0.081 0.000 1.306 361 N CA -0.421 52.598 53.050 -0.051 0.000 0.905 361 N CB 0.173 38.637 38.487 -0.039 0.000 1.236 361 N HN 0.784 nan 8.380 nan 0.000 0.509 362 R N -1.262 119.165 120.500 -0.122 0.000 3.418 362 R HA -0.139 4.201 4.340 0.000 0.000 0.274 362 R C -0.658 175.523 176.300 -0.199 0.000 1.108 362 R CA 1.161 57.148 56.100 -0.189 0.000 0.741 362 R CB -2.918 27.300 30.300 -0.137 0.000 1.223 362 R HN 0.698 nan 8.270 nan 0.000 0.434 363 T N -2.964 111.478 114.554 -0.186 0.000 2.910 363 T HA 0.905 5.255 4.350 0.000 0.000 0.287 363 T C -0.121 174.492 174.700 -0.146 0.000 1.050 363 T CA -0.345 61.671 62.100 -0.140 0.000 1.011 363 T CB 2.671 71.493 68.868 -0.078 0.000 1.195 363 T HN 0.380 nan 8.240 nan 0.000 0.540 364 A N 0.983 123.770 122.820 -0.055 0.000 2.454 364 A HA 0.931 5.251 4.320 0.000 0.000 0.302 364 A C -0.488 177.121 177.584 0.041 0.000 1.079 364 A CA -1.245 50.822 52.037 0.050 0.000 0.731 364 A CB 1.485 20.578 19.000 0.155 0.000 1.299 364 A HN 1.201 nan 8.150 nan 0.000 0.413 365 R N 1.177 121.709 120.500 0.054 0.000 2.739 365 R HA 0.679 5.019 4.340 0.000 0.000 0.271 365 R C -1.664 174.640 176.300 0.007 0.000 1.010 365 R CA -0.798 55.315 56.100 0.021 0.000 0.897 365 R CB 1.021 31.320 30.300 -0.001 0.000 1.236 365 R HN 0.526 nan 8.270 nan 0.000 0.466 366 I N 3.687 124.257 120.570 0.000 0.000 2.396 366 I HA 0.253 4.423 4.170 0.000 0.000 0.292 366 I C 1.284 177.368 176.117 -0.055 0.000 0.999 366 I CA -1.136 60.148 61.300 -0.025 0.000 1.310 366 I CB 1.164 39.167 38.000 0.005 0.000 1.404 366 I HN 0.640 nan 8.210 nan 0.000 0.496 367 I N 2.019 122.514 120.570 -0.125 0.000 3.045 367 I HA 0.019 4.189 4.170 0.000 0.000 0.288 367 I C 0.889 176.978 176.117 -0.048 0.000 1.238 367 I CA -0.118 61.107 61.300 -0.125 0.000 1.396 367 I CB 0.435 38.309 38.000 -0.210 0.000 1.355 367 I HN 0.521 nan 8.210 nan 0.000 0.601 368 D N 3.092 123.476 120.400 -0.025 0.000 2.123 368 D HA -0.135 4.505 4.640 0.000 0.000 0.196 368 D C 1.185 177.488 176.300 0.005 0.000 0.992 368 D CA 2.227 56.229 54.000 0.003 0.000 0.833 368 D CB -0.234 40.571 40.800 0.007 0.000 0.954 368 D HN 0.740 nan 8.370 nan 0.000 0.455 369 K N 1.864 122.263 120.400 -0.002 0.000 2.800 369 K HA 0.314 4.634 4.320 0.000 0.000 0.185 369 K C -2.570 174.027 176.600 -0.005 0.000 1.082 369 K CA -1.391 54.895 56.287 -0.002 0.000 0.978 369 K CB -0.137 32.366 32.500 0.006 0.000 1.364 369 K HN 0.061 nan 8.250 nan 0.000 0.592 370 P HA 0.091 nan 4.420 nan 0.000 0.268 370 P C -0.468 176.824 177.300 -0.013 0.000 1.204 370 P CA -0.317 62.774 63.100 -0.015 0.000 0.768 370 P CB 0.766 32.446 31.700 -0.033 0.000 0.842 371 R N 3.500 124.003 120.500 0.005 0.000 2.401 371 R HA 0.186 4.526 4.340 0.000 0.000 0.299 371 R C -0.088 176.192 176.300 -0.032 0.000 1.064 371 R CA -0.321 55.776 56.100 -0.005 0.000 1.000 371 R CB 0.065 30.373 30.300 0.014 0.000 0.973 371 R HN 0.343 nan 8.270 nan 0.000 0.438 372 I N 7.255 127.798 120.570 -0.045 0.000 2.297 372 I HA 0.178 4.348 4.170 0.000 0.000 0.291 372 I C 0.427 176.499 176.117 -0.075 0.000 1.033 372 I CA -0.678 60.578 61.300 -0.074 0.000 1.253 372 I CB 0.767 38.724 38.000 -0.071 0.000 1.396 372 I HN 0.624 nan 8.210 nan 0.000 0.476 373 I N 6.055 126.556 120.570 -0.116 0.000 2.416 373 I HA 0.092 4.262 4.170 0.000 0.000 0.288 373 I C 0.715 176.761 176.117 -0.118 0.000 1.051 373 I CA -0.387 60.852 61.300 -0.102 0.000 1.375 373 I CB 0.655 38.577 38.000 -0.131 0.000 1.407 373 I HN 0.382 nan 8.210 nan 0.000 0.516 374 E N 6.612 126.782 120.200 -0.050 0.000 2.089 374 E HA 0.207 4.557 4.350 0.000 0.000 0.284 374 E C -0.749 175.848 176.600 -0.004 0.000 1.023 374 E CA -0.359 56.016 56.400 -0.041 0.000 0.819 374 E CB 1.703 31.391 29.700 -0.020 0.000 1.076 374 E HN 0.248 nan 8.360 nan 0.000 0.396 375 V N 3.235 123.135 119.914 -0.023 0.000 2.320 375 V HA 0.280 4.400 4.120 0.000 0.000 0.265 375 V C 0.599 176.723 176.094 0.051 0.000 1.048 375 V CA -0.648 61.688 62.300 0.059 0.000 0.865 375 V CB 0.703 32.571 31.823 0.074 0.000 1.043 375 V HN 0.651 nan 8.190 nan 0.000 0.474 376 A N 7.197 130.053 122.820 0.061 0.000 2.332 376 A HA 0.751 5.071 4.320 0.000 0.000 0.258 376 A C -1.715 175.900 177.584 0.051 0.000 1.087 376 A CA -0.962 51.100 52.037 0.042 0.000 0.802 376 A CB -0.179 18.843 19.000 0.036 0.000 1.042 376 A HN 0.692 nan 8.150 nan 0.000 0.489 377 P HA 0.000 nan 4.420 nan 0.000 0.216 377 P CA 0.000 63.122 63.100 0.037 0.000 0.800 377 P CB 0.000 31.717 31.700 0.028 0.000 0.726