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 1vfx_1_A DATA FIRST_RESID 4 DATA SEQUENCE ASVKVAVRVR PFNSREMSRD SKCIIQMSGS TTTIVNPKQP KETPKSFSFD DATA SEQUENCE YSYWSHTSPE DINYASQKQV YRDIGEEMLQ HAFEGYNVCI FAYGQTGAGK DATA SEQUENCE SYTMMGKQEK DQQGIIPQLC EDLFSRINDT TNDNMSYSVE VSYMEIYCER DATA SEQUENCE VRDLLNPKNK GNLRVREHPL LGPYVEDLSK LAVTSYNDIQ DLMDSGNKPR DATA SEQUENCE TVAATNMNET SSRSHAVFNI IFTQKRHDAE TNITTEKVSK ISLVDLAGSE DATA SEQUENCE RXXXXXXXXX XXXXXXXINK SLTTLGKVIS ALAEMXXXXX XXXXXXXXXF DATA SEQUENCE IPYRDSVLTW LLRENLGGNS RTAMVAALSP ADINYDETLS TLRYADRAKQ DATA SEQUENCE IRN 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.588 177.584 0.007 0.000 1.274 4 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 4 A CB 0.000 18.974 19.000 -0.044 0.000 0.831 5 S N 1.003 116.713 115.700 0.017 0.000 2.537 5 S HA 0.631 5.100 4.470 -0.001 0.000 0.275 5 S C 0.475 175.089 174.600 0.023 0.000 1.272 5 S CA -0.671 57.540 58.200 0.019 0.000 1.050 5 S CB 1.410 64.619 63.200 0.015 0.000 0.961 5 S HN 1.194 nan 8.310 nan 0.000 0.496 6 V N 3.218 123.144 119.914 0.020 0.000 2.928 6 V HA 0.040 4.159 4.120 -0.001 0.000 0.307 6 V C 0.643 176.742 176.094 0.008 0.000 1.105 6 V CA 0.320 62.625 62.300 0.008 0.000 1.223 6 V CB -0.010 31.821 31.823 0.013 0.000 0.930 6 V HN 0.800 nan 8.190 nan 0.000 0.499 7 K N 3.228 123.622 120.400 -0.010 0.000 2.244 7 K HA 0.639 4.958 4.320 -0.001 0.000 0.260 7 K C -1.151 175.455 176.600 0.010 0.000 0.951 7 K CA -0.548 55.754 56.287 0.024 0.000 0.826 7 K CB 2.094 34.609 32.500 0.025 0.000 1.108 7 K HN 0.423 nan 8.250 nan 0.000 0.433 8 V N 1.334 121.300 119.914 0.086 0.000 2.628 8 V HA 0.707 4.827 4.120 -0.001 0.000 0.306 8 V C -0.537 175.648 176.094 0.151 0.000 1.045 8 V CA -0.925 61.444 62.300 0.116 0.000 0.905 8 V CB 1.723 33.698 31.823 0.253 0.000 0.997 8 V HN 0.909 nan 8.190 nan 0.000 0.436 9 A N 3.468 126.280 122.820 -0.014 0.000 2.422 9 A HA 0.909 5.229 4.320 -0.001 0.000 0.302 9 A C -0.761 176.630 177.584 -0.321 0.000 1.041 9 A CA -0.554 51.346 52.037 -0.227 0.000 0.708 9 A CB 1.963 20.701 19.000 -0.438 0.000 1.257 9 A HN 1.390 nan 8.150 nan 0.000 0.414 10 V N -0.342 119.293 119.914 -0.466 0.000 2.994 10 V HA 0.931 5.050 4.120 -0.001 0.000 0.318 10 V C -0.159 175.766 176.094 -0.281 0.000 1.085 10 V CA -0.988 61.080 62.300 -0.388 0.000 0.998 10 V CB 1.763 33.248 31.823 -0.563 0.000 1.063 10 V HN 1.058 nan 8.190 nan 0.000 0.447 11 R N 1.683 122.095 120.500 -0.146 0.000 2.510 11 R HA 0.630 4.970 4.340 -0.001 0.000 0.287 11 R C -1.467 174.768 176.300 -0.109 0.000 1.084 11 R CA -0.478 55.598 56.100 -0.040 0.000 0.934 11 R CB 2.190 32.541 30.300 0.086 0.000 1.201 11 R HN 1.142 nan 8.270 nan 0.000 0.431 12 V N 2.395 122.214 119.914 -0.158 0.000 2.407 12 V HA 0.612 4.731 4.120 -0.001 0.000 0.278 12 V C 0.206 176.064 176.094 -0.393 0.000 1.037 12 V CA -0.806 61.318 62.300 -0.294 0.000 0.900 12 V CB 1.073 32.686 31.823 -0.350 0.000 0.983 12 V HN 0.842 nan 8.190 nan 0.000 0.459 13 R N 4.915 125.189 120.500 -0.377 0.000 2.541 13 R HA 0.796 5.135 4.340 -0.001 0.000 0.254 13 R C -2.696 173.335 176.300 -0.448 0.000 1.130 13 R CA -1.824 54.070 56.100 -0.343 0.000 1.152 13 R CB -0.111 30.029 30.300 -0.267 0.000 1.222 13 R HN 0.441 nan 8.270 nan 0.000 0.579 14 P HA 0.165 nan 4.420 nan 0.000 0.278 14 P C -0.837 176.366 177.300 -0.162 0.000 1.266 14 P CA -0.520 62.519 63.100 -0.101 0.000 0.807 14 P CB 0.323 32.020 31.700 -0.004 0.000 1.094 15 F N 0.660 120.648 119.950 0.063 0.000 2.586 15 F HA 0.077 4.601 4.527 -0.005 0.000 0.344 15 F C 1.665 177.447 175.800 -0.029 0.000 1.188 15 F CA 0.795 58.801 58.000 0.010 0.000 1.359 15 F CB -0.133 38.916 39.000 0.082 0.000 1.129 15 F HN 0.380 nan 8.300 nan 0.000 0.609 16 N N -1.338 117.482 118.700 0.200 0.000 2.989 16 N HA 0.251 4.990 4.740 -0.001 0.000 0.338 16 N C 0.459 176.005 175.510 0.060 0.000 1.369 16 N CA -0.452 52.644 53.050 0.075 0.000 0.794 16 N CB 1.176 39.679 38.487 0.027 0.000 1.359 16 N HN 0.428 nan 8.380 nan 0.000 0.609 17 S N -0.613 115.102 115.700 0.024 0.000 2.368 17 S HA -0.137 4.333 4.470 -0.001 0.000 0.224 17 S C 1.906 176.508 174.600 0.003 0.000 1.029 17 S CA 0.986 59.192 58.200 0.009 0.000 0.988 17 S CB -0.533 62.668 63.200 0.002 0.000 0.838 17 S HN 0.567 nan 8.310 nan 0.000 0.462 18 R N 0.445 120.950 120.500 0.008 0.000 2.066 18 R HA -0.068 4.271 4.340 -0.001 0.000 0.232 18 R C 2.120 178.418 176.300 -0.003 0.000 1.131 18 R CA 1.856 57.957 56.100 0.003 0.000 0.955 18 R CB -0.299 30.005 30.300 0.008 0.000 0.851 18 R HN 0.413 nan 8.270 nan 0.000 0.432 19 E N -0.108 120.104 120.200 0.020 0.000 2.077 19 E HA -0.172 4.177 4.350 -0.001 0.000 0.193 19 E C 2.009 178.522 176.600 -0.144 0.000 0.989 19 E CA 1.500 57.896 56.400 -0.007 0.000 0.800 19 E CB 0.017 29.815 29.700 0.163 0.000 0.746 19 E HN 0.278 nan 8.360 nan 0.000 0.452 20 M N 0.342 119.867 119.600 -0.125 0.000 2.296 20 M HA -0.091 4.389 4.480 -0.001 0.000 0.265 20 M C 2.124 178.352 176.300 -0.120 0.000 1.064 20 M CA 1.174 56.370 55.300 -0.173 0.000 1.109 20 M CB -0.584 31.962 32.600 -0.090 0.000 1.396 20 M HN 0.023 nan 8.290 nan 0.000 0.430 21 S N 0.455 116.111 115.700 -0.074 0.000 2.345 21 S HA -0.049 4.421 4.470 -0.001 0.000 0.220 21 S C 1.697 176.261 174.600 -0.059 0.000 1.031 21 S CA 0.914 59.082 58.200 -0.053 0.000 0.996 21 S CB -0.328 62.852 63.200 -0.032 0.000 0.882 21 S HN 0.493 nan 8.310 nan 0.000 0.445 22 R N 1.548 122.014 120.500 -0.057 0.000 2.369 22 R HA 0.037 4.376 4.340 -0.001 0.000 0.200 22 R C -0.471 175.786 176.300 -0.071 0.000 1.046 22 R CA 0.492 56.562 56.100 -0.049 0.000 1.057 22 R CB -0.557 29.726 30.300 -0.027 0.000 0.888 22 R HN 0.337 nan 8.270 nan 0.000 0.474 23 D N 0.832 121.164 120.400 -0.114 0.000 2.751 23 D HA -0.139 4.500 4.640 -0.001 0.000 0.233 23 D C -0.761 175.447 176.300 -0.153 0.000 1.149 23 D CA 0.911 54.826 54.000 -0.141 0.000 0.682 23 D CB -0.928 39.823 40.800 -0.082 0.000 1.068 23 D HN 0.130 nan 8.370 nan 0.000 0.429 24 S N 0.276 115.861 115.700 -0.192 0.000 2.552 24 S HA 0.026 4.495 4.470 -0.001 0.000 0.289 24 S C 0.751 175.301 174.600 -0.084 0.000 1.304 24 S CA 0.042 58.181 58.200 -0.103 0.000 1.063 24 S CB 1.032 64.223 63.200 -0.015 0.000 0.848 24 S HN 0.052 nan 8.310 nan 0.000 0.499 25 K N 1.377 121.840 120.400 0.104 0.000 2.098 25 K HA 0.261 4.580 4.320 -0.001 0.000 0.261 25 K C 0.030 176.874 176.600 0.407 0.000 0.987 25 K CA -0.491 55.929 56.287 0.221 0.000 0.916 25 K CB 1.173 33.760 32.500 0.145 0.000 1.039 25 K HN 0.689 nan 8.250 nan 0.000 0.455 26 C N 4.016 123.618 119.300 0.504 0.000 2.514 26 C HA 0.384 4.843 4.460 -0.001 0.000 0.392 26 C C 1.763 176.911 174.990 0.264 0.000 1.294 26 C CA -0.619 58.636 59.018 0.395 0.000 1.957 26 C CB -1.500 26.496 27.740 0.426 0.000 2.541 26 C HN 0.877 nan 8.230 nan 0.000 0.569 27 I N 4.014 124.710 120.570 0.209 0.000 4.018 27 I HA 0.430 4.599 4.170 -0.001 0.000 0.337 27 I C -0.214 176.016 176.117 0.189 0.000 1.327 27 I CA 0.109 61.529 61.300 0.199 0.000 1.100 27 I CB -0.199 37.937 38.000 0.227 0.000 1.025 27 I HN 0.343 nan 8.210 nan 0.000 0.396 28 I N 2.507 123.190 120.570 0.189 0.000 2.412 28 I HA 0.478 4.647 4.170 -0.001 0.000 0.296 28 I C -0.401 175.921 176.117 0.343 0.000 0.987 28 I CA 0.047 61.475 61.300 0.213 0.000 1.180 28 I CB 1.499 39.581 38.000 0.136 0.000 1.340 28 I HN 0.255 nan 8.210 nan 0.000 0.455 29 Q N 6.854 126.797 119.800 0.238 0.000 2.423 29 Q HA 0.644 4.983 4.340 -0.001 0.000 0.278 29 Q C -1.692 174.363 176.000 0.091 0.000 1.097 29 Q CA -0.597 55.271 55.803 0.108 0.000 0.809 29 Q CB 3.118 31.875 28.738 0.031 0.000 1.391 29 Q HN 0.624 nan 8.270 nan 0.000 0.428 30 M N 1.032 120.602 119.600 -0.050 0.000 2.518 30 M HA 0.501 4.980 4.480 -0.001 0.000 0.300 30 M C -0.821 175.438 176.300 -0.067 0.000 1.175 30 M CA -0.900 54.412 55.300 0.020 0.000 0.890 30 M CB 2.551 35.255 32.600 0.173 0.000 1.710 30 M HN 0.562 nan 8.290 nan 0.000 0.453 31 S N 0.813 116.508 115.700 -0.009 0.000 2.652 31 S HA 0.656 5.126 4.470 -0.001 0.000 0.273 31 S C 0.032 174.636 174.600 0.006 0.000 1.172 31 S CA 0.523 58.709 58.200 -0.023 0.000 1.009 31 S CB 0.999 64.182 63.200 -0.029 0.000 1.094 31 S HN 1.216 nan 8.310 nan 0.000 0.471 32 G N 4.030 112.834 108.800 0.006 0.000 2.596 32 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.304 32 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.304 32 G C 0.751 175.660 174.900 0.016 0.000 1.189 32 G CA 0.883 45.987 45.100 0.008 0.000 0.986 32 G HN 2.022 nan 8.290 nan 0.000 0.548 33 S N -0.070 115.633 115.700 0.005 0.000 2.573 33 S HA 0.573 5.042 4.470 -0.001 0.000 0.244 33 S C 0.276 174.930 174.600 0.090 0.000 0.984 33 S CA 0.905 59.112 58.200 0.012 0.000 1.001 33 S CB 0.324 63.506 63.200 -0.031 0.000 0.788 33 S HN 1.043 nan 8.310 nan 0.000 0.456 34 T N 1.570 116.177 114.554 0.088 0.000 2.876 34 T HA 0.577 4.926 4.350 -0.001 0.000 0.289 34 T C -0.666 174.111 174.700 0.128 0.000 1.014 34 T CA -0.444 61.739 62.100 0.138 0.000 0.986 34 T CB 1.926 70.853 68.868 0.097 0.000 1.021 34 T HN 0.151 nan 8.240 nan 0.000 0.458 35 T N 2.648 117.314 114.554 0.187 0.000 2.885 35 T HA 0.775 5.125 4.350 -0.001 0.000 0.285 35 T C -0.428 174.419 174.700 0.245 0.000 1.019 35 T CA -0.730 61.466 62.100 0.161 0.000 1.010 35 T CB 1.469 70.369 68.868 0.054 0.000 1.022 35 T HN 0.808 nan 8.240 nan 0.000 0.466 36 T N 0.677 115.349 114.554 0.197 0.000 2.921 36 T HA 0.725 5.074 4.350 -0.001 0.000 0.297 36 T C -0.713 174.108 174.700 0.201 0.000 1.013 36 T CA -0.695 61.523 62.100 0.198 0.000 0.990 36 T CB 1.091 70.032 68.868 0.122 0.000 1.023 36 T HN 0.574 nan 8.240 nan 0.000 0.447 37 I N 3.506 124.219 120.570 0.238 0.000 2.474 37 I HA 0.697 4.866 4.170 -0.001 0.000 0.294 37 I C -0.464 175.824 176.117 0.286 0.000 1.005 37 I CA -1.322 60.114 61.300 0.227 0.000 1.113 37 I CB 1.608 39.706 38.000 0.163 0.000 1.289 37 I HN 0.769 nan 8.210 nan 0.000 0.436 38 V N 3.613 123.705 119.914 0.296 0.000 2.612 38 V HA 0.496 4.615 4.120 -0.001 0.000 0.301 38 V C -0.351 175.920 176.094 0.296 0.000 1.046 38 V CA -0.679 61.774 62.300 0.254 0.000 0.946 38 V CB 1.587 33.502 31.823 0.152 0.000 1.003 38 V HN 0.874 nan 8.190 nan 0.000 0.459 39 N N 4.890 123.589 118.700 -0.002 0.000 2.462 39 N HA 0.388 5.127 4.740 -0.001 0.000 0.242 39 N C -1.512 173.818 175.510 -0.301 0.000 1.010 39 N CA -1.887 50.810 53.050 -0.590 0.000 0.939 39 N CB 1.808 39.934 38.487 -0.601 0.000 1.127 39 N HN 0.606 nan 8.380 nan 0.000 0.509 40 P HA -0.157 nan 4.420 nan 0.000 0.218 40 P C 0.281 177.517 177.300 -0.107 0.000 1.148 40 P CA 1.353 64.398 63.100 -0.092 0.000 0.822 40 P CB 0.353 32.040 31.700 -0.023 0.000 0.784 41 K N -0.587 119.708 120.400 -0.176 0.000 2.167 41 K HA -0.014 4.305 4.320 -0.001 0.000 0.203 41 K C 1.184 177.723 176.600 -0.102 0.000 1.052 41 K CA 0.877 57.092 56.287 -0.120 0.000 0.956 41 K CB -0.046 32.376 32.500 -0.129 0.000 0.735 41 K HN 0.167 nan 8.250 nan 0.000 0.451 42 Q N 0.318 120.037 119.800 -0.135 0.000 2.943 42 Q HA 0.175 4.514 4.340 -0.001 0.000 0.327 42 Q C -2.375 173.585 176.000 -0.067 0.000 0.937 42 Q CA -1.515 54.236 55.803 -0.087 0.000 0.914 42 Q CB 1.194 29.879 28.738 -0.088 0.000 1.339 42 Q HN 0.086 nan 8.270 nan 0.000 0.417 43 P HA -0.017 nan 4.420 nan 0.000 0.242 43 P C 0.638 177.934 177.300 -0.008 0.000 1.197 43 P CA 0.604 63.692 63.100 -0.020 0.000 0.765 43 P CB 0.511 32.205 31.700 -0.011 0.000 0.936 44 K N -0.381 120.012 120.400 -0.012 0.000 2.168 44 K HA 0.032 4.351 4.320 -0.001 0.000 0.201 44 K C 0.988 177.588 176.600 -0.001 0.000 1.049 44 K CA 0.765 57.049 56.287 -0.005 0.000 0.974 44 K CB -0.357 32.139 32.500 -0.006 0.000 0.792 44 K HN 0.150 nan 8.250 nan 0.000 0.463 45 E N 0.250 120.449 120.200 -0.002 0.000 3.056 45 E HA 0.082 4.431 4.350 -0.001 0.000 0.275 45 E C -0.293 176.314 176.600 0.012 0.000 1.468 45 E CA 0.163 56.566 56.400 0.004 0.000 1.219 45 E CB 0.006 29.709 29.700 0.005 0.000 1.119 45 E HN -0.118 nan 8.360 nan 0.000 0.710 46 T N 1.853 116.416 114.554 0.015 0.000 2.767 46 T HA 0.434 4.784 4.350 -0.001 0.000 0.284 46 T C -2.284 172.436 174.700 0.034 0.000 0.973 46 T CA -1.442 60.670 62.100 0.020 0.000 0.996 46 T CB 0.938 69.811 68.868 0.009 0.000 0.927 46 T HN 0.228 nan 8.240 nan 0.000 0.456 47 P HA 0.120 nan 4.420 nan 0.000 0.266 47 P C -0.344 176.990 177.300 0.058 0.000 1.193 47 P CA -0.283 62.869 63.100 0.087 0.000 0.770 47 P CB 0.433 32.192 31.700 0.098 0.000 0.836 48 K N 1.317 121.766 120.400 0.082 0.000 2.270 48 K HA 0.430 4.750 4.320 -0.001 0.000 0.276 48 K C 0.125 176.680 176.600 -0.075 0.000 1.023 48 K CA -0.333 55.931 56.287 -0.037 0.000 0.955 48 K CB 0.653 33.153 32.500 0.000 0.000 0.975 48 K HN 0.355 nan 8.250 nan 0.000 0.471 49 S N 1.273 116.812 115.700 -0.268 0.000 2.648 49 S HA 0.697 5.166 4.470 -0.001 0.000 0.305 49 S C -1.089 173.258 174.600 -0.422 0.000 1.094 49 S CA -0.744 57.369 58.200 -0.145 0.000 0.983 49 S CB 0.570 63.736 63.200 -0.056 0.000 1.101 49 S HN 0.390 nan 8.310 nan 0.000 0.514 50 F N 0.553 120.604 119.950 0.168 0.000 2.604 50 F HA 0.394 4.920 4.527 -0.001 0.000 0.316 50 F C -0.122 175.901 175.800 0.371 0.000 1.136 50 F CA -0.558 57.627 58.000 0.308 0.000 0.989 50 F CB 1.950 41.313 39.000 0.606 0.000 1.258 50 F HN 0.344 nan 8.300 nan 0.000 0.451 51 S N 3.326 119.253 115.700 0.378 0.000 2.449 51 S HA 0.817 5.286 4.470 -0.001 0.000 0.310 51 S C -1.121 173.604 174.600 0.209 0.000 1.096 51 S CA -0.465 57.908 58.200 0.288 0.000 1.095 51 S CB 0.864 64.113 63.200 0.082 0.000 1.007 51 S HN 0.360 nan 8.310 nan 0.000 0.474 52 F N 0.471 120.433 119.950 0.019 0.000 2.814 52 F HA 0.449 4.976 4.527 0.000 0.000 0.353 52 F C 1.452 177.222 175.800 -0.049 0.000 1.177 52 F CA -1.320 56.679 58.000 -0.000 0.000 1.036 52 F CB 0.291 39.287 39.000 -0.008 0.000 1.455 52 F HN 0.358 nan 8.300 nan 0.000 0.520 53 D N -0.690 119.835 120.400 0.207 0.000 2.144 53 D HA -0.115 4.524 4.640 -0.001 0.000 0.200 53 D C -0.721 175.398 176.300 -0.301 0.000 0.978 53 D CA 2.098 56.137 54.000 0.065 0.000 0.833 53 D CB 0.102 41.108 40.800 0.344 0.000 0.961 53 D HN 0.215 nan 8.370 nan 0.000 0.470 54 Y N -1.079 119.204 120.300 -0.028 0.000 2.442 54 Y HA 0.260 4.809 4.550 -0.001 0.000 0.330 54 Y C -0.610 175.084 175.900 -0.343 0.000 1.100 54 Y CA -0.865 57.136 58.100 -0.166 0.000 1.034 54 Y CB 2.089 40.348 38.460 -0.334 0.000 1.285 54 Y HN -0.411 nan 8.280 nan 0.000 0.440 55 S N 3.133 118.781 115.700 -0.087 0.000 2.577 55 S HA 0.380 4.849 4.470 -0.001 0.000 0.294 55 S C -1.394 173.276 174.600 0.117 0.000 1.161 55 S CA -0.650 57.492 58.200 -0.097 0.000 1.143 55 S CB -0.313 62.882 63.200 -0.009 0.000 0.991 55 S HN 0.339 nan 8.310 nan 0.000 0.475 56 Y N 2.273 122.602 120.300 0.048 0.000 2.480 56 Y HA 0.161 4.711 4.550 -0.001 0.000 0.341 56 Y C 0.203 176.126 175.900 0.038 0.000 1.031 56 Y CA -1.646 56.475 58.100 0.035 0.000 1.295 56 Y CB 0.249 38.692 38.460 -0.029 0.000 1.162 56 Y HN 0.657 nan 8.280 nan 0.000 0.523 57 W N 4.763 126.105 121.300 0.071 0.000 2.311 57 W HA 0.365 5.026 4.660 0.002 0.000 0.317 57 W C -0.876 175.593 176.519 -0.084 0.000 1.065 57 W CA -0.445 56.905 57.345 0.009 0.000 1.364 57 W CB 1.192 30.672 29.460 0.033 0.000 1.233 57 W HN 0.458 nan 8.180 nan 0.000 0.409 58 S N 4.017 119.367 115.700 -0.584 0.000 2.902 58 S HA -0.062 4.407 4.470 -0.001 0.000 0.250 58 S C 0.752 175.159 174.600 -0.322 0.000 1.046 58 S CA -0.269 57.612 58.200 -0.533 0.000 1.069 58 S CB -0.391 62.499 63.200 -0.516 0.000 0.967 58 S HN 0.593 nan 8.310 nan 0.000 0.530 59 H N 2.721 121.217 119.070 -0.957 0.000 2.495 59 H HA 0.021 4.575 4.556 -0.003 0.000 0.287 59 H C 1.805 176.930 175.328 -0.339 0.000 1.033 59 H CA 1.818 57.380 56.048 -0.810 0.000 1.307 59 H CB 0.013 28.906 29.762 -1.449 0.000 1.401 59 H HN 0.543 nan 8.280 nan 0.000 0.555 60 T N -2.127 112.413 114.554 -0.024 0.000 2.759 60 T HA 0.351 4.700 4.350 -0.001 0.000 0.181 60 T C 0.701 175.397 174.700 -0.006 0.000 0.682 60 T CA 0.317 62.444 62.100 0.046 0.000 2.176 60 T CB 0.002 68.971 68.868 0.168 0.000 2.720 60 T HN 0.328 nan 8.240 nan 0.000 0.380 61 S N -0.074 115.552 115.700 -0.122 0.000 2.588 61 S HA 0.514 4.984 4.470 -0.001 0.000 0.269 61 S C -2.787 171.354 174.600 -0.764 0.000 1.157 61 S CA -1.112 56.790 58.200 -0.497 0.000 0.824 61 S CB 1.165 64.222 63.200 -0.238 0.000 1.126 61 S HN 0.268 nan 8.310 nan 0.000 0.464 62 P HA 0.012 nan 4.420 nan 0.000 0.226 62 P C 0.763 177.971 177.300 -0.153 0.000 1.146 62 P CA 1.019 63.826 63.100 -0.488 0.000 0.773 62 P CB 0.062 31.585 31.700 -0.296 0.000 0.772 63 E N -0.596 119.523 120.200 -0.133 0.000 2.285 63 E HA -0.037 4.312 4.350 -0.001 0.000 0.194 63 E C 0.424 177.028 176.600 0.007 0.000 0.997 63 E CA 0.476 56.849 56.400 -0.045 0.000 0.845 63 E CB -0.749 28.925 29.700 -0.042 0.000 0.782 63 E HN 0.283 nan 8.360 nan 0.000 0.491 64 D N -1.041 119.378 120.400 0.032 0.000 2.362 64 D HA 0.009 4.648 4.640 -0.001 0.000 0.242 64 D C 1.046 177.426 176.300 0.133 0.000 1.132 64 D CA -0.060 54.004 54.000 0.107 0.000 0.907 64 D CB 0.630 41.544 40.800 0.191 0.000 1.195 64 D HN -0.135 nan 8.370 nan 0.000 0.429 65 I N 1.736 122.374 120.570 0.114 0.000 2.876 65 I HA -0.067 4.102 4.170 -0.001 0.000 0.264 65 I C 0.590 176.786 176.117 0.132 0.000 1.204 65 I CA 0.695 62.056 61.300 0.102 0.000 1.485 65 I CB -0.795 37.244 38.000 0.065 0.000 1.103 65 I HN 0.351 nan 8.210 nan 0.000 0.446 66 N N 0.189 118.992 118.700 0.172 0.000 2.328 66 N HA 0.026 4.765 4.740 -0.001 0.000 0.247 66 N C -0.224 175.483 175.510 0.327 0.000 1.165 66 N CA -0.184 52.980 53.050 0.191 0.000 0.873 66 N CB 0.031 38.582 38.487 0.107 0.000 1.125 66 N HN 0.260 nan 8.380 nan 0.000 0.513 67 Y N 1.593 122.003 120.300 0.183 0.000 2.308 67 Y HA 0.500 5.053 4.550 0.005 0.000 0.329 67 Y C -0.216 175.747 175.900 0.104 0.000 1.111 67 Y CA -1.118 57.082 58.100 0.166 0.000 1.179 67 Y CB 0.888 39.404 38.460 0.094 0.000 1.201 67 Y HN 0.107 nan 8.280 nan 0.000 0.483 68 A N 5.705 128.164 122.820 -0.602 0.000 2.366 68 A HA 0.471 4.790 4.320 -0.001 0.000 0.322 68 A C -0.152 177.027 177.584 -0.675 0.000 1.397 68 A CA -0.339 51.425 52.037 -0.456 0.000 0.984 68 A CB -0.681 18.123 19.000 -0.326 0.000 1.149 68 A HN 0.822 nan 8.150 nan 0.000 0.540 69 S N 2.242 117.792 115.700 -0.250 0.000 2.634 69 S HA 0.170 4.640 4.470 -0.001 0.000 0.261 69 S C 0.869 175.448 174.600 -0.036 0.000 1.271 69 S CA -0.598 57.637 58.200 0.058 0.000 0.985 69 S CB 0.494 63.840 63.200 0.243 0.000 0.968 69 S HN 0.644 nan 8.310 nan 0.000 0.568 70 Q N 0.204 120.032 119.800 0.046 0.000 2.234 70 Q HA -0.118 4.222 4.340 -0.001 0.000 0.206 70 Q C 1.722 177.710 176.000 -0.021 0.000 0.980 70 Q CA 1.382 57.172 55.803 -0.022 0.000 0.869 70 Q CB -0.473 28.226 28.738 -0.065 0.000 0.912 70 Q HN 0.644 nan 8.270 nan 0.000 0.436 71 K N 0.884 121.281 120.400 -0.004 0.000 2.057 71 K HA -0.087 4.232 4.320 -0.001 0.000 0.206 71 K C 2.017 178.612 176.600 -0.007 0.000 1.050 71 K CA 1.030 57.328 56.287 0.018 0.000 0.935 71 K CB -0.110 32.401 32.500 0.017 0.000 0.715 71 K HN 0.142 nan 8.250 nan 0.000 0.439 72 Q N -0.018 119.734 119.800 -0.080 0.000 2.020 72 Q HA -0.148 4.191 4.340 -0.001 0.000 0.202 72 Q C 1.922 177.765 176.000 -0.262 0.000 0.982 72 Q CA 1.980 57.689 55.803 -0.157 0.000 0.838 72 Q CB -0.036 28.574 28.738 -0.214 0.000 0.899 72 Q HN 0.139 nan 8.270 nan 0.000 0.423 73 V N 0.335 120.031 119.914 -0.363 0.000 2.255 73 V HA -0.299 3.820 4.120 -0.001 0.000 0.247 73 V C 2.092 178.095 176.094 -0.151 0.000 1.051 73 V CA 2.224 64.311 62.300 -0.355 0.000 1.018 73 V CB -1.070 30.630 31.823 -0.205 0.000 0.641 73 V HN 0.421 nan 8.190 nan 0.000 0.445 74 Y N 1.442 121.654 120.300 -0.147 0.000 2.053 74 Y HA -0.302 4.248 4.550 -0.000 0.000 0.277 74 Y C 2.749 178.586 175.900 -0.106 0.000 1.159 74 Y CA 2.179 60.213 58.100 -0.111 0.000 1.125 74 Y CB -0.406 37.993 38.460 -0.101 0.000 0.969 74 Y HN 0.043 nan 8.280 nan 0.000 0.492 75 R N 0.550 120.942 120.500 -0.179 0.000 2.159 75 R HA -0.155 4.184 4.340 -0.001 0.000 0.237 75 R C 1.974 178.131 176.300 -0.238 0.000 1.131 75 R CA 1.563 57.534 56.100 -0.216 0.000 0.982 75 R CB -0.267 30.009 30.300 -0.040 0.000 0.868 75 R HN 0.513 nan 8.270 nan 0.000 0.453 76 D N -0.308 119.950 120.400 -0.236 0.000 2.085 76 D HA -0.097 4.543 4.640 -0.001 0.000 0.199 76 D C 1.615 177.708 176.300 -0.344 0.000 0.981 76 D CA 1.217 55.058 54.000 -0.264 0.000 0.834 76 D CB 0.221 40.816 40.800 -0.343 0.000 0.992 76 D HN 0.106 nan 8.370 nan 0.000 0.457 77 I N 0.320 120.674 120.570 -0.360 0.000 2.899 77 I HA 0.071 4.240 4.170 -0.001 0.000 0.257 77 I C 2.579 178.478 176.117 -0.364 0.000 1.115 77 I CA 0.576 61.681 61.300 -0.325 0.000 1.451 77 I CB -1.638 36.209 38.000 -0.255 0.000 1.251 77 I HN -0.071 nan 8.210 nan 0.000 0.456 78 G N 1.134 109.643 108.800 -0.485 0.000 2.553 78 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.218 78 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.218 78 G C 1.570 176.057 174.900 -0.689 0.000 1.195 78 G CA 1.232 45.936 45.100 -0.659 0.000 0.779 78 G HN 0.433 nan 8.290 nan 0.000 0.577 79 E N -0.092 119.548 120.200 -0.933 0.000 2.209 79 E HA -0.127 4.222 4.350 -0.001 0.000 0.196 79 E C 2.292 178.769 176.600 -0.205 0.000 0.993 79 E CA 1.040 57.176 56.400 -0.439 0.000 0.819 79 E CB -0.055 29.451 29.700 -0.323 0.000 0.745 79 E HN 0.702 nan 8.360 nan 0.000 0.477 80 E N -0.634 119.426 120.200 -0.234 0.000 2.230 80 E HA -0.123 4.226 4.350 -0.001 0.000 0.192 80 E C 1.690 178.087 176.600 -0.338 0.000 0.987 80 E CA 0.437 56.739 56.400 -0.162 0.000 0.841 80 E CB 0.205 29.808 29.700 -0.160 0.000 0.783 80 E HN 0.232 nan 8.360 nan 0.000 0.481 81 M N 0.427 119.846 119.600 -0.301 0.000 2.287 81 M HA -0.027 4.452 4.480 -0.001 0.000 0.266 81 M C 2.228 178.509 176.300 -0.031 0.000 1.079 81 M CA 0.516 55.655 55.300 -0.268 0.000 1.146 81 M CB -0.724 31.775 32.600 -0.169 0.000 1.374 81 M HN 0.204 nan 8.290 nan 0.000 0.435 82 L N 0.840 122.072 121.223 0.015 0.000 2.353 82 L HA -0.167 4.172 4.340 -0.001 0.000 0.220 82 L C 2.235 179.283 176.870 0.297 0.000 1.133 82 L CA 1.713 56.638 54.840 0.142 0.000 0.798 82 L CB -0.698 41.444 42.059 0.139 0.000 0.922 82 L HN 0.230 nan 8.230 nan 0.000 0.445 83 Q N -0.911 119.030 119.800 0.235 0.000 2.008 83 Q HA -0.162 4.177 4.340 -0.001 0.000 0.196 83 Q C 2.152 178.382 176.000 0.384 0.000 0.973 83 Q CA 1.835 57.823 55.803 0.308 0.000 0.826 83 Q CB -0.306 28.605 28.738 0.290 0.000 0.894 83 Q HN 0.600 nan 8.270 nan 0.000 0.439 84 H N -0.377 118.776 119.070 0.138 0.000 2.460 84 H HA -0.032 4.524 4.556 -0.001 0.000 0.297 84 H C 1.571 176.954 175.328 0.092 0.000 1.103 84 H CA 1.260 57.400 56.048 0.153 0.000 1.292 84 H CB -0.588 29.370 29.762 0.325 0.000 1.376 84 H HN 0.392 nan 8.280 nan 0.000 0.531 85 A N -0.107 122.882 122.820 0.282 0.000 1.930 85 A HA -0.088 4.231 4.320 -0.001 0.000 0.217 85 A C 1.932 179.592 177.584 0.127 0.000 1.175 85 A CA 1.046 53.197 52.037 0.190 0.000 0.627 85 A CB -0.714 18.387 19.000 0.168 0.000 0.815 85 A HN 0.307 nan 8.150 nan 0.000 0.443 86 F N 0.278 120.310 119.950 0.137 0.000 2.234 86 F HA -0.009 4.516 4.527 -0.002 0.000 0.296 86 F C 2.186 177.965 175.800 -0.035 0.000 1.089 86 F CA 1.402 59.481 58.000 0.131 0.000 1.343 86 F CB -0.096 38.983 39.000 0.131 0.000 1.040 86 F HN 0.275 nan 8.300 nan 0.000 0.498 87 E N -0.364 119.838 120.200 0.003 0.000 2.515 87 E HA 0.034 4.383 4.350 -0.001 0.000 0.201 87 E C 1.663 177.999 176.600 -0.441 0.000 1.071 87 E CA 0.601 56.831 56.400 -0.284 0.000 0.880 87 E CB -0.337 29.041 29.700 -0.537 0.000 0.828 87 E HN 0.512 nan 8.360 nan 0.000 0.540 88 G N 0.401 109.041 108.800 -0.266 0.000 2.176 88 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.232 88 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.232 88 G C -0.206 174.686 174.900 -0.013 0.000 0.986 88 G CA -0.225 44.778 45.100 -0.163 0.000 0.643 88 G HN 0.132 nan 8.290 nan 0.000 0.522 89 Y N 1.065 121.407 120.300 0.070 0.000 2.316 89 Y HA 0.568 5.117 4.550 -0.002 0.000 0.324 89 Y C 0.930 176.876 175.900 0.078 0.000 1.267 89 Y CA -1.929 56.216 58.100 0.075 0.000 1.311 89 Y CB 0.353 38.879 38.460 0.110 0.000 1.267 89 Y HN 0.008 nan 8.280 nan 0.000 0.516 90 N N 0.696 119.539 118.700 0.237 0.000 2.530 90 N HA 0.454 5.193 4.740 -0.001 0.000 0.277 90 N C -0.747 174.860 175.510 0.162 0.000 1.168 90 N CA -0.073 53.069 53.050 0.153 0.000 0.979 90 N CB 1.577 40.129 38.487 0.109 0.000 1.141 90 N HN 0.505 nan 8.380 nan 0.000 0.459 91 V N -1.774 118.217 119.914 0.128 0.000 3.159 91 V HA 0.752 4.871 4.120 -0.001 0.000 0.308 91 V C -0.658 175.492 176.094 0.094 0.000 1.190 91 V CA -0.868 61.497 62.300 0.109 0.000 1.037 91 V CB 1.650 33.532 31.823 0.098 0.000 1.060 91 V HN 0.757 nan 8.190 nan 0.000 0.437 92 C N 2.731 122.078 119.300 0.078 0.000 3.082 92 C HA 0.855 5.314 4.460 -0.001 0.000 0.324 92 C C -1.309 173.700 174.990 0.031 0.000 1.210 92 C CA -0.294 58.788 59.018 0.107 0.000 1.366 92 C CB 0.833 28.687 27.740 0.191 0.000 1.756 92 C HN 1.013 nan 8.230 nan 0.000 0.485 93 I N 4.770 125.379 120.570 0.065 0.000 2.586 93 I HA 0.535 4.704 4.170 -0.001 0.000 0.288 93 I C -0.909 175.268 176.117 0.100 0.000 1.147 93 I CA -0.217 61.053 61.300 -0.049 0.000 1.047 93 I CB 1.459 39.448 38.000 -0.017 0.000 1.244 93 I HN 0.667 nan 8.210 nan 0.000 0.429 94 F N 3.670 123.661 119.950 0.068 0.000 2.576 94 F HA 0.940 5.466 4.527 -0.002 0.000 0.313 94 F C -0.415 175.443 175.800 0.095 0.000 1.078 94 F CA -1.176 56.878 58.000 0.089 0.000 0.921 94 F CB 1.577 40.636 39.000 0.098 0.000 1.232 94 F HN 0.367 nan 8.300 nan 0.000 0.459 95 A N 2.702 125.731 122.820 0.349 0.000 2.271 95 A HA 0.615 4.934 4.320 -0.001 0.000 0.317 95 A C -1.916 175.833 177.584 0.275 0.000 1.245 95 A CA -0.600 51.581 52.037 0.240 0.000 0.857 95 A CB 0.223 19.307 19.000 0.140 0.000 1.175 95 A HN 0.890 nan 8.150 nan 0.000 0.512 96 Y N 2.074 122.463 120.300 0.148 0.000 2.468 96 Y HA 0.677 5.226 4.550 -0.000 0.000 0.342 96 Y C 0.371 176.293 175.900 0.035 0.000 1.021 96 Y CA 0.548 58.706 58.100 0.095 0.000 1.079 96 Y CB 1.944 40.481 38.460 0.129 0.000 1.226 96 Y HN 1.333 nan 8.280 nan 0.000 0.460 97 G N 3.725 112.017 108.800 -0.847 0.000 2.368 97 G HA2 0.043 4.002 3.960 -0.001 0.000 0.302 97 G HA3 0.043 4.002 3.960 -0.001 0.000 0.302 97 G C -1.908 172.745 174.900 -0.413 0.000 1.329 97 G CA -1.075 43.714 45.100 -0.519 0.000 0.935 97 G HN 0.806 nan 8.290 nan 0.000 0.590 98 Q N -0.052 119.604 119.800 -0.240 0.000 2.392 98 Q HA 0.459 4.798 4.340 -0.001 0.000 0.262 98 Q C 0.842 176.756 176.000 -0.143 0.000 1.003 98 Q CA 0.444 56.145 55.803 -0.169 0.000 0.888 98 Q CB 0.610 29.284 28.738 -0.107 0.000 1.260 98 Q HN 0.963 nan 8.270 nan 0.000 0.435 99 T N 1.487 115.967 114.554 -0.123 0.000 2.888 99 T HA 0.409 4.758 4.350 -0.001 0.000 0.301 99 T C 0.916 175.572 174.700 -0.073 0.000 1.001 99 T CA 0.701 62.742 62.100 -0.099 0.000 1.147 99 T CB 0.266 69.079 68.868 -0.092 0.000 0.931 99 T HN 0.967 nan 8.240 nan 0.000 0.541 100 G N 2.649 111.412 108.800 -0.063 0.000 2.201 100 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.212 100 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.212 100 G C 1.002 175.862 174.900 -0.066 0.000 0.994 100 G CA 0.250 45.318 45.100 -0.053 0.000 0.644 100 G HN 1.416 nan 8.290 nan 0.000 0.508 101 A N -0.039 122.735 122.820 -0.077 0.000 2.123 101 A HA 0.567 4.886 4.320 -0.001 0.000 0.214 101 A C 2.337 179.871 177.584 -0.083 0.000 1.152 101 A CA 2.247 54.229 52.037 -0.092 0.000 0.728 101 A CB -0.254 18.687 19.000 -0.098 0.000 0.814 101 A HN 2.400 nan 8.150 nan 0.000 0.464 102 G N -1.059 107.713 108.800 -0.048 0.000 2.155 102 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.130 102 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.130 102 G C 0.762 175.699 174.900 0.061 0.000 1.027 102 G CA 0.378 45.477 45.100 -0.001 0.000 0.705 102 G HN 0.343 nan 8.290 nan 0.000 0.496 103 K N 0.488 120.904 120.400 0.028 0.000 2.063 103 K HA -0.062 4.257 4.320 -0.001 0.000 0.208 103 K C 2.533 179.176 176.600 0.073 0.000 1.048 103 K CA 1.787 58.101 56.287 0.045 0.000 0.928 103 K CB -0.161 32.346 32.500 0.011 0.000 0.713 103 K HN 0.313 nan 8.250 nan 0.000 0.442 104 S N 0.066 115.811 115.700 0.075 0.000 2.362 104 S HA -0.112 4.357 4.470 -0.001 0.000 0.221 104 S C 1.674 176.325 174.600 0.085 0.000 1.032 104 S CA 0.585 58.829 58.200 0.073 0.000 0.973 104 S CB -0.322 62.916 63.200 0.063 0.000 0.849 104 S HN 0.332 nan 8.310 nan 0.000 0.465 105 Y N 2.856 123.156 120.300 -0.001 0.000 2.193 105 Y HA -0.270 4.275 4.550 -0.007 0.000 0.285 105 Y C 2.676 178.578 175.900 0.004 0.000 1.166 105 Y CA 1.995 60.095 58.100 -0.001 0.000 1.181 105 Y CB -0.666 37.792 38.460 -0.002 0.000 0.976 105 Y HN 0.426 nan 8.280 nan 0.000 0.520 106 T N -3.212 111.420 114.554 0.130 0.000 2.985 106 T HA -0.101 4.248 4.350 -0.001 0.000 0.266 106 T C 1.645 176.339 174.700 -0.010 0.000 1.076 106 T CA 1.180 63.315 62.100 0.059 0.000 1.135 106 T CB -0.117 68.818 68.868 0.111 0.000 0.890 106 T HN 0.192 nan 8.240 nan 0.000 0.480 107 M N -0.213 119.384 119.600 -0.004 0.000 2.369 107 M HA 0.454 4.933 4.480 -0.001 0.000 0.254 107 M C 2.191 178.440 176.300 -0.085 0.000 1.136 107 M CA 1.130 56.419 55.300 -0.018 0.000 1.190 107 M CB -0.880 31.734 32.600 0.024 0.000 1.289 107 M HN 0.321 nan 8.290 nan 0.000 0.468 108 M N -0.643 118.903 119.600 -0.090 0.000 2.556 108 M HA 0.340 4.819 4.480 -0.001 0.000 0.259 108 M C 1.084 177.279 176.300 -0.174 0.000 1.175 108 M CA 1.371 56.598 55.300 -0.121 0.000 1.202 108 M CB -0.316 32.242 32.600 -0.070 0.000 1.298 108 M HN 0.471 nan 8.290 nan 0.000 0.492 109 G N 0.797 109.479 108.800 -0.198 0.000 2.553 109 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.242 109 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.242 109 G C -0.781 174.035 174.900 -0.140 0.000 1.277 109 G CA -0.095 44.785 45.100 -0.367 0.000 0.910 109 G HN 0.480 nan 8.290 nan 0.000 0.576 110 K N 1.303 121.626 120.400 -0.127 0.000 2.507 110 K HA 0.338 4.657 4.320 -0.001 0.000 0.253 110 K C 1.528 178.100 176.600 -0.047 0.000 0.969 110 K CA 0.047 56.318 56.287 -0.027 0.000 0.908 110 K CB 1.703 34.233 32.500 0.051 0.000 1.127 110 K HN 0.808 nan 8.250 nan 0.000 0.437 111 Q N 1.542 121.314 119.800 -0.047 0.000 2.182 111 Q HA -0.283 4.056 4.340 -0.001 0.000 0.213 111 Q C 0.336 176.319 176.000 -0.029 0.000 1.000 111 Q CA 1.568 57.346 55.803 -0.042 0.000 0.889 111 Q CB -0.436 28.281 28.738 -0.035 0.000 0.932 111 Q HN 0.675 nan 8.270 nan 0.000 0.415 112 E N 2.588 122.779 120.200 -0.015 0.000 2.757 112 E HA -0.113 4.236 4.350 -0.001 0.000 0.238 112 E C -0.956 175.641 176.600 -0.005 0.000 1.057 112 E CA 0.148 56.544 56.400 -0.006 0.000 0.952 112 E CB -0.100 29.603 29.700 0.005 0.000 0.934 112 E HN 0.188 nan 8.360 nan 0.000 0.518 113 K N 4.491 124.885 120.400 -0.010 0.000 5.934 113 K HA -0.215 4.104 4.320 -0.001 0.000 0.500 113 K C -0.182 176.411 176.600 -0.011 0.000 1.231 113 K CA 0.713 56.995 56.287 -0.009 0.000 1.388 113 K CB -1.118 31.381 32.500 -0.002 0.000 1.841 113 K HN 1.020 nan 8.250 nan 0.000 0.357 114 D N 0.339 120.724 120.400 -0.024 0.000 2.860 114 D HA -0.283 4.357 4.640 -0.001 0.000 0.229 114 D C 0.429 176.704 176.300 -0.040 0.000 1.169 114 D CA 2.008 55.989 54.000 -0.032 0.000 0.737 114 D CB -0.601 40.190 40.800 -0.014 0.000 1.080 114 D HN 0.734 nan 8.370 nan 0.000 0.424 115 Q N -0.873 118.891 119.800 -0.060 0.000 2.352 115 Q HA 0.071 4.410 4.340 -0.001 0.000 0.212 115 Q C 0.355 176.202 176.000 -0.255 0.000 0.888 115 Q CA 0.115 55.848 55.803 -0.117 0.000 0.934 115 Q CB 0.277 28.990 28.738 -0.043 0.000 1.093 115 Q HN 0.586 nan 8.270 nan 0.000 0.523 116 Q N 0.908 120.604 119.800 -0.174 0.000 2.304 116 Q HA 0.138 4.478 4.340 -0.001 0.000 0.301 116 Q C 0.752 176.614 176.000 -0.229 0.000 1.063 116 Q CA 0.618 56.309 55.803 -0.187 0.000 0.947 116 Q CB 0.411 29.071 28.738 -0.130 0.000 1.201 116 Q HN 0.228 nan 8.270 nan 0.000 0.389 117 G N 1.426 110.084 108.800 -0.236 0.000 2.666 117 G HA2 0.175 4.135 3.960 -0.001 0.000 0.207 117 G HA3 0.175 4.135 3.960 -0.001 0.000 0.207 117 G C 0.681 175.513 174.900 -0.113 0.000 1.481 117 G CA -0.576 44.409 45.100 -0.192 0.000 1.071 117 G HN 0.698 nan 8.290 nan 0.000 0.572 118 I N 0.043 120.596 120.570 -0.027 0.000 2.226 118 I HA -0.137 4.032 4.170 -0.001 0.000 0.245 118 I C 2.603 178.745 176.117 0.040 0.000 1.100 118 I CA 0.974 62.327 61.300 0.087 0.000 1.374 118 I CB -0.171 37.886 38.000 0.096 0.000 1.057 118 I HN 0.313 nan 8.210 nan 0.000 0.413 119 I N 0.573 121.117 120.570 -0.044 0.000 2.141 119 I HA -0.155 4.014 4.170 -0.001 0.000 0.236 119 I C -0.342 175.715 176.117 -0.100 0.000 1.071 119 I CA 1.383 62.629 61.300 -0.090 0.000 1.345 119 I CB -1.822 36.003 38.000 -0.292 0.000 1.066 119 I HN 0.087 nan 8.210 nan 0.000 0.406 120 P HA -0.215 nan 4.420 nan 0.000 0.216 120 P C 1.536 178.759 177.300 -0.127 0.000 1.154 120 P CA 1.615 64.706 63.100 -0.015 0.000 0.865 120 P CB -0.069 31.598 31.700 -0.055 0.000 0.789 121 Q N -1.269 118.334 119.800 -0.328 0.000 2.119 121 Q HA -0.112 4.227 4.340 -0.001 0.000 0.201 121 Q C 2.205 177.757 176.000 -0.746 0.000 0.972 121 Q CA 0.881 56.272 55.803 -0.687 0.000 0.847 121 Q CB -0.678 27.406 28.738 -1.091 0.000 0.903 121 Q HN 0.252 nan 8.270 nan 0.000 0.433 122 L N 0.088 121.105 121.223 -0.344 0.000 2.017 122 L HA -0.219 4.121 4.340 -0.001 0.000 0.208 122 L C 2.305 179.156 176.870 -0.031 0.000 1.073 122 L CA 1.334 56.197 54.840 0.038 0.000 0.745 122 L CB -0.225 41.968 42.059 0.224 0.000 0.894 122 L HN 0.279 nan 8.230 nan 0.000 0.432 123 C N -0.389 118.914 119.300 0.005 0.000 2.432 123 C HA -0.187 4.273 4.460 -0.001 0.000 0.277 123 C C 2.635 177.583 174.990 -0.070 0.000 1.249 123 C CA 1.095 60.203 59.018 0.149 0.000 1.725 123 C CB -1.037 27.046 27.740 0.572 0.000 2.028 123 C HN 0.638 nan 8.230 nan 0.000 0.477 124 E N 0.889 120.624 120.200 -0.774 0.000 2.097 124 E HA -0.296 4.054 4.350 -0.001 0.000 0.196 124 E C 1.764 178.145 176.600 -0.365 0.000 1.000 124 E CA 1.632 57.410 56.400 -1.037 0.000 0.804 124 E CB -0.282 28.736 29.700 -1.136 0.000 0.740 124 E HN 0.527 nan 8.360 nan 0.000 0.454 125 D N 0.147 120.380 120.400 -0.278 0.000 2.097 125 D HA -0.167 4.473 4.640 -0.001 0.000 0.195 125 D C 2.138 178.390 176.300 -0.079 0.000 0.989 125 D CA 0.818 54.747 54.000 -0.119 0.000 0.827 125 D CB -0.132 40.681 40.800 0.023 0.000 0.966 125 D HN 0.208 nan 8.370 nan 0.000 0.456 126 L N 0.054 121.223 121.223 -0.090 0.000 1.961 126 L HA -0.132 4.208 4.340 -0.001 0.000 0.210 126 L C 2.256 179.004 176.870 -0.202 0.000 1.072 126 L CA 1.735 56.468 54.840 -0.178 0.000 0.749 126 L CB -1.403 40.408 42.059 -0.412 0.000 0.889 126 L HN -0.079 nan 8.230 nan 0.000 0.432 127 F N -0.256 119.620 119.950 -0.123 0.000 2.236 127 F HA -0.212 4.314 4.527 -0.001 0.000 0.302 127 F C 2.938 178.699 175.800 -0.066 0.000 1.073 127 F CA 1.654 59.614 58.000 -0.067 0.000 1.336 127 F CB -0.934 38.083 39.000 0.028 0.000 1.040 127 F HN 0.273 nan 8.300 nan 0.000 0.507 128 S N -0.465 115.276 115.700 0.067 0.000 2.377 128 S HA -0.086 4.383 4.470 -0.001 0.000 0.223 128 S C 2.232 176.815 174.600 -0.027 0.000 1.030 128 S CA 0.763 58.969 58.200 0.010 0.000 0.970 128 S CB -0.016 63.157 63.200 -0.044 0.000 0.830 128 S HN 0.281 nan 8.310 nan 0.000 0.473 129 R N 0.607 121.061 120.500 -0.076 0.000 2.070 129 R HA 0.025 4.365 4.340 -0.001 0.000 0.233 129 R C 2.270 178.513 176.300 -0.096 0.000 1.137 129 R CA 1.845 57.863 56.100 -0.137 0.000 0.945 129 R CB -0.584 29.540 30.300 -0.294 0.000 0.845 129 R HN 0.438 nan 8.270 nan 0.000 0.430 130 I N 1.471 121.974 120.570 -0.112 0.000 2.194 130 I HA -0.351 3.818 4.170 -0.001 0.000 0.246 130 I C 1.709 177.828 176.117 0.002 0.000 1.093 130 I CA 1.259 62.443 61.300 -0.194 0.000 1.355 130 I CB -0.441 37.425 38.000 -0.224 0.000 1.046 130 I HN 0.241 nan 8.210 nan 0.000 0.413 131 N N 0.556 119.283 118.700 0.045 0.000 2.216 131 N HA -0.133 4.606 4.740 -0.001 0.000 0.183 131 N C 1.212 176.757 175.510 0.059 0.000 1.017 131 N CA 1.156 54.252 53.050 0.076 0.000 0.861 131 N CB -0.383 38.153 38.487 0.081 0.000 0.986 131 N HN 0.339 nan 8.380 nan 0.000 0.428 132 D N 0.527 120.945 120.400 0.030 0.000 2.378 132 D HA -0.018 4.621 4.640 -0.001 0.000 0.227 132 D C -0.103 176.221 176.300 0.040 0.000 1.012 132 D CA 0.541 54.555 54.000 0.024 0.000 0.905 132 D CB -0.210 40.589 40.800 -0.002 0.000 0.895 132 D HN 0.084 nan 8.370 nan 0.000 0.532 133 T N 0.493 115.089 114.554 0.070 0.000 3.176 133 T HA 0.075 4.424 4.350 -0.001 0.000 0.301 133 T C 1.247 176.018 174.700 0.119 0.000 1.115 133 T CA 0.018 62.187 62.100 0.115 0.000 1.027 133 T CB 0.721 69.719 68.868 0.216 0.000 1.063 133 T HN -0.134 nan 8.240 nan 0.000 0.669 134 T N 3.094 117.697 114.554 0.082 0.000 3.148 134 T HA 0.035 4.385 4.350 -0.001 0.000 0.253 134 T C 1.215 175.958 174.700 0.072 0.000 1.134 134 T CA -0.090 62.053 62.100 0.072 0.000 1.051 134 T CB -0.251 68.646 68.868 0.050 0.000 0.959 134 T HN 0.557 nan 8.240 nan 0.000 0.525 135 N N 1.224 119.975 118.700 0.085 0.000 2.297 135 N HA -0.057 4.683 4.740 -0.001 0.000 0.232 135 N C -0.134 175.419 175.510 0.072 0.000 1.311 135 N CA 0.439 53.533 53.050 0.072 0.000 0.897 135 N CB 0.626 39.161 38.487 0.079 0.000 1.137 135 N HN 0.067 nan 8.380 nan 0.000 0.449 136 D N -0.027 120.406 120.400 0.054 0.000 2.500 136 D HA 0.107 4.747 4.640 -0.001 0.000 0.218 136 D C 0.265 176.595 176.300 0.049 0.000 1.140 136 D CA 0.024 54.055 54.000 0.052 0.000 0.830 136 D CB 0.031 40.859 40.800 0.046 0.000 1.055 136 D HN 0.491 nan 8.370 nan 0.000 0.512 137 N N 0.191 118.917 118.700 0.043 0.000 2.336 137 N HA 0.044 4.784 4.740 -0.001 0.000 0.189 137 N C 0.037 175.548 175.510 0.003 0.000 1.113 137 N CA 0.231 53.314 53.050 0.055 0.000 0.858 137 N CB 0.602 39.111 38.487 0.036 0.000 0.970 137 N HN 0.037 nan 8.380 nan 0.000 0.471 138 M N 0.487 120.070 119.600 -0.028 0.000 2.129 138 M HA 0.237 4.716 4.480 -0.001 0.000 0.348 138 M C -0.232 175.933 176.300 -0.225 0.000 1.116 138 M CA -0.426 54.778 55.300 -0.160 0.000 1.022 138 M CB 1.170 33.730 32.600 -0.068 0.000 1.599 138 M HN -0.310 nan 8.290 nan 0.000 0.449 139 S N 3.205 118.662 115.700 -0.406 0.000 2.557 139 S HA 0.770 5.240 4.470 -0.001 0.000 0.291 139 S C -1.431 172.879 174.600 -0.482 0.000 1.116 139 S CA -0.397 57.635 58.200 -0.280 0.000 0.992 139 S CB 0.869 63.977 63.200 -0.153 0.000 1.028 139 S HN 0.476 nan 8.310 nan 0.000 0.484 140 Y N 1.231 121.553 120.300 0.037 0.000 2.631 140 Y HA 0.775 5.324 4.550 -0.000 0.000 0.328 140 Y C 0.537 176.471 175.900 0.056 0.000 1.118 140 Y CA -0.683 57.444 58.100 0.045 0.000 1.206 140 Y CB 1.900 40.484 38.460 0.207 0.000 1.337 140 Y HN 0.563 nan 8.280 nan 0.000 0.515 141 S N 0.302 116.159 115.700 0.262 0.000 2.543 141 S HA 0.680 5.149 4.470 -0.001 0.000 0.273 141 S C -2.356 172.370 174.600 0.210 0.000 1.152 141 S CA -0.570 57.731 58.200 0.169 0.000 0.910 141 S CB 1.287 64.524 63.200 0.062 0.000 1.105 141 S HN 0.546 nan 8.310 nan 0.000 0.465 142 V N 4.058 124.066 119.914 0.156 0.000 2.668 142 V HA 0.614 4.734 4.120 -0.001 0.000 0.304 142 V C -1.468 174.683 176.094 0.095 0.000 1.071 142 V CA -0.423 61.941 62.300 0.106 0.000 0.894 142 V CB 1.952 33.729 31.823 -0.076 0.000 1.008 142 V HN 0.989 nan 8.190 nan 0.000 0.425 143 E N 4.590 124.821 120.200 0.051 0.000 2.199 143 E HA 0.627 4.976 4.350 -0.001 0.000 0.265 143 E C -0.984 175.599 176.600 -0.029 0.000 0.882 143 E CA -0.601 55.815 56.400 0.025 0.000 0.759 143 E CB 2.677 32.383 29.700 0.011 0.000 1.148 143 E HN 0.595 nan 8.360 nan 0.000 0.412 144 V N 0.088 119.978 119.914 -0.040 0.000 2.881 144 V HA 0.833 4.953 4.120 -0.001 0.000 0.316 144 V C -0.613 175.400 176.094 -0.135 0.000 1.070 144 V CA -0.199 62.001 62.300 -0.168 0.000 0.976 144 V CB 2.035 33.745 31.823 -0.188 0.000 1.038 144 V HN 0.584 nan 8.190 nan 0.000 0.446 145 S N 2.862 118.421 115.700 -0.236 0.000 2.546 145 S HA 0.742 5.212 4.470 -0.001 0.000 0.274 145 S C -1.956 172.612 174.600 -0.053 0.000 1.121 145 S CA -0.347 57.806 58.200 -0.079 0.000 0.887 145 S CB 1.672 64.846 63.200 -0.044 0.000 1.094 145 S HN 0.959 nan 8.310 nan 0.000 0.474 146 Y N 4.085 124.382 120.300 -0.006 0.000 2.361 146 Y HA 0.631 5.179 4.550 -0.003 0.000 0.328 146 Y C -0.822 175.140 175.900 0.103 0.000 1.044 146 Y CA -1.416 56.765 58.100 0.134 0.000 1.085 146 Y CB 1.165 39.796 38.460 0.284 0.000 1.194 146 Y HN 0.859 nan 8.280 nan 0.000 0.438 147 M N 2.819 122.603 119.600 0.306 0.000 2.716 147 M HA 0.674 5.153 4.480 -0.001 0.000 0.278 147 M C -1.926 174.429 176.300 0.093 0.000 1.281 147 M CA -0.968 54.394 55.300 0.105 0.000 0.814 147 M CB 3.281 35.934 32.600 0.089 0.000 1.719 147 M HN 0.558 nan 8.290 nan 0.000 0.457 148 E N 1.272 121.503 120.200 0.051 0.000 2.224 148 E HA 0.589 4.938 4.350 -0.001 0.000 0.265 148 E C -1.874 174.797 176.600 0.119 0.000 0.878 148 E CA -0.649 55.797 56.400 0.077 0.000 0.759 148 E CB 2.017 31.731 29.700 0.023 0.000 1.164 148 E HN 0.781 nan 8.360 nan 0.000 0.414 149 I N 5.559 126.241 120.570 0.186 0.000 2.412 149 I HA 0.210 4.379 4.170 -0.001 0.000 0.279 149 I C -1.204 175.098 176.117 0.308 0.000 1.063 149 I CA -0.823 60.600 61.300 0.205 0.000 1.193 149 I CB 0.376 38.463 38.000 0.146 0.000 1.370 149 I HN 0.475 nan 8.210 nan 0.000 0.479 150 Y N 5.281 125.635 120.300 0.090 0.000 2.341 150 Y HA 0.282 4.831 4.550 -0.002 0.000 0.338 150 Y C 0.628 176.561 175.900 0.055 0.000 0.965 150 Y CA -1.626 56.515 58.100 0.070 0.000 1.108 150 Y CB 1.180 39.657 38.460 0.028 0.000 1.180 150 Y HN 0.632 nan 8.280 nan 0.000 0.458 151 C N 6.456 126.069 119.300 0.521 0.000 4.350 151 C HA -0.187 4.272 4.460 -0.001 0.000 0.302 151 C C 0.714 175.804 174.990 0.167 0.000 1.390 151 C CA 1.070 60.277 59.018 0.315 0.000 2.016 151 C CB -2.140 25.788 27.740 0.314 0.000 1.271 151 C HN 0.952 nan 8.230 nan 0.000 0.760 152 E N -1.735 118.553 120.200 0.145 0.000 2.971 152 E HA -0.232 4.117 4.350 -0.001 0.000 0.278 152 E C 0.238 176.891 176.600 0.088 0.000 1.009 152 E CA 1.201 57.662 56.400 0.102 0.000 0.862 152 E CB -0.777 28.974 29.700 0.085 0.000 1.436 152 E HN 0.839 nan 8.360 nan 0.000 0.434 153 R N 0.316 120.875 120.500 0.099 0.000 2.275 153 R HA 0.383 4.723 4.340 -0.001 0.000 0.326 153 R C -0.169 176.165 176.300 0.057 0.000 0.973 153 R CA -0.532 55.603 56.100 0.058 0.000 0.854 153 R CB 1.368 31.681 30.300 0.022 0.000 1.156 153 R HN -0.171 nan 8.270 nan 0.000 0.487 154 V N 3.864 123.798 119.914 0.034 0.000 2.555 154 V HA 0.247 4.366 4.120 -0.001 0.000 0.286 154 V C 0.511 176.614 176.094 0.016 0.000 1.044 154 V CA -0.160 62.156 62.300 0.028 0.000 1.026 154 V CB 1.043 32.868 31.823 0.003 0.000 0.981 154 V HN 0.589 nan 8.190 nan 0.000 0.480 155 R N 2.509 123.021 120.500 0.021 0.000 2.388 155 R HA 0.257 4.596 4.340 -0.001 0.000 0.314 155 R C -0.554 175.744 176.300 -0.003 0.000 0.959 155 R CA -0.589 55.512 56.100 0.002 0.000 0.851 155 R CB 0.807 31.103 30.300 -0.008 0.000 1.168 155 R HN 0.792 nan 8.270 nan 0.000 0.472 156 D N 5.032 125.433 120.400 0.002 0.000 2.359 156 D HA -0.054 4.585 4.640 -0.001 0.000 0.273 156 D C 0.764 177.059 176.300 -0.009 0.000 1.362 156 D CA 0.313 54.319 54.000 0.011 0.000 1.010 156 D CB 0.678 41.488 40.800 0.016 0.000 1.090 156 D HN 0.603 nan 8.370 nan 0.000 0.521 157 L N 3.323 124.525 121.223 -0.036 0.000 2.622 157 L HA -0.031 4.309 4.340 -0.001 0.000 0.233 157 L C 1.279 178.135 176.870 -0.024 0.000 1.156 157 L CA 0.363 55.143 54.840 -0.100 0.000 0.866 157 L CB -0.045 41.811 42.059 -0.338 0.000 0.980 157 L HN 0.420 nan 8.230 nan 0.000 0.448 158 L N -1.024 120.219 121.223 0.034 0.000 3.229 158 L HA 0.258 4.597 4.340 -0.001 0.000 0.286 158 L C 0.426 177.319 176.870 0.038 0.000 1.239 158 L CA 0.028 54.905 54.840 0.062 0.000 1.035 158 L CB 0.253 42.378 42.059 0.111 0.000 1.408 158 L HN 0.070 nan 8.230 nan 0.000 0.593 159 N N 0.117 118.829 118.700 0.021 0.000 2.636 159 N HA 0.203 4.942 4.740 -0.001 0.000 0.287 159 N C -2.058 173.454 175.510 0.005 0.000 1.817 159 N CA -1.157 51.902 53.050 0.015 0.000 0.842 159 N CB 0.822 39.319 38.487 0.018 0.000 1.353 159 N HN -0.182 nan 8.380 nan 0.000 0.500 160 P HA -0.201 nan 4.420 nan 0.000 0.218 160 P C 1.280 178.576 177.300 -0.006 0.000 1.147 160 P CA 1.129 64.225 63.100 -0.007 0.000 0.827 160 P CB 0.415 32.110 31.700 -0.007 0.000 0.778 161 K N -0.783 119.616 120.400 -0.001 0.000 2.211 161 K HA -0.130 4.189 4.320 -0.001 0.000 0.204 161 K C 0.839 177.437 176.600 -0.003 0.000 1.047 161 K CA 0.668 56.954 56.287 -0.001 0.000 0.935 161 K CB -0.425 32.076 32.500 0.002 0.000 0.728 161 K HN 0.284 nan 8.250 nan 0.000 0.452 162 N N 0.468 119.167 118.700 -0.002 0.000 2.421 162 N HA 0.047 4.786 4.740 -0.001 0.000 0.285 162 N C 0.103 175.608 175.510 -0.009 0.000 1.027 162 N CA -0.368 52.680 53.050 -0.003 0.000 0.918 162 N CB 0.669 39.157 38.487 0.001 0.000 1.152 162 N HN -0.168 nan 8.380 nan 0.000 0.485 163 K N 1.922 122.315 120.400 -0.011 0.000 2.402 163 K HA 0.168 4.488 4.320 -0.001 0.000 0.204 163 K C 0.479 177.067 176.600 -0.020 0.000 1.056 163 K CA -0.334 55.942 56.287 -0.019 0.000 1.069 163 K CB 1.180 33.667 32.500 -0.021 0.000 0.888 163 K HN 0.563 nan 8.250 nan 0.000 0.546 164 G N 2.672 111.464 108.800 -0.013 0.000 2.380 164 G HA2 0.064 4.023 3.960 -0.001 0.000 0.262 164 G HA3 0.064 4.023 3.960 -0.001 0.000 0.262 164 G C -0.049 174.845 174.900 -0.011 0.000 1.243 164 G CA -0.512 44.581 45.100 -0.011 0.000 0.865 164 G HN 0.123 nan 8.290 nan 0.000 0.513 165 N N 2.444 121.135 118.700 -0.014 0.000 2.447 165 N HA -0.016 4.723 4.740 -0.001 0.000 0.263 165 N C 0.347 175.854 175.510 -0.006 0.000 1.226 165 N CA 0.088 53.131 53.050 -0.011 0.000 0.906 165 N CB 1.432 39.913 38.487 -0.010 0.000 1.060 165 N HN 0.327 nan 8.380 nan 0.000 0.468 166 L N 1.526 122.745 121.223 -0.007 0.000 2.456 166 L HA 0.139 4.479 4.340 -0.001 0.000 0.272 166 L C 1.337 178.191 176.870 -0.026 0.000 1.189 166 L CA -0.222 54.611 54.840 -0.012 0.000 0.846 166 L CB 0.375 42.428 42.059 -0.010 0.000 1.111 166 L HN 0.389 nan 8.230 nan 0.000 0.475 167 R N 2.324 122.802 120.500 -0.037 0.000 2.248 167 R HA 0.295 4.634 4.340 -0.001 0.000 0.328 167 R C -1.017 175.189 176.300 -0.156 0.000 1.067 167 R CA -0.506 55.559 56.100 -0.057 0.000 0.924 167 R CB 0.805 31.082 30.300 -0.038 0.000 1.013 167 R HN 0.415 nan 8.270 nan 0.000 0.454 168 V N 6.648 126.465 119.914 -0.163 0.000 2.455 168 V HA 0.272 4.391 4.120 -0.001 0.000 0.273 168 V C 0.412 176.227 176.094 -0.466 0.000 1.045 168 V CA 0.056 62.121 62.300 -0.393 0.000 0.976 168 V CB 0.881 32.488 31.823 -0.360 0.000 0.993 168 V HN 0.805 nan 8.190 nan 0.000 0.475 169 R N 3.245 123.279 120.500 -0.776 0.000 2.854 169 R HA 0.642 4.981 4.340 -0.001 0.000 0.271 169 R C -1.024 175.031 176.300 -0.408 0.000 0.994 169 R CA -1.033 54.757 56.100 -0.517 0.000 0.945 169 R CB 2.371 32.293 30.300 -0.631 0.000 1.194 169 R HN 0.648 nan 8.270 nan 0.000 0.476 170 E N 1.477 121.801 120.200 0.206 0.000 2.151 170 E HA 0.085 4.434 4.350 -0.001 0.000 0.275 170 E C -1.142 175.660 176.600 0.336 0.000 0.936 170 E CA -0.512 56.122 56.400 0.390 0.000 0.777 170 E CB 0.703 30.744 29.700 0.569 0.000 1.108 170 E HN 0.412 nan 8.360 nan 0.000 0.401 171 H N 6.992 126.242 119.070 0.299 0.000 2.580 171 H HA 0.198 4.753 4.556 -0.001 0.000 0.322 171 H C -1.708 173.709 175.328 0.148 0.000 1.082 171 H CA -2.123 54.073 56.048 0.247 0.000 1.383 171 H CB 1.478 31.348 29.762 0.179 0.000 1.450 171 H HN 0.485 nan 8.280 nan 0.000 0.505 172 P HA -0.179 nan 4.420 nan 0.000 0.216 172 P C 1.259 178.712 177.300 0.254 0.000 1.154 172 P CA 1.184 64.328 63.100 0.074 0.000 0.865 172 P CB 0.630 32.293 31.700 -0.062 0.000 0.789 173 L N -2.300 119.282 121.223 0.598 0.000 2.766 173 L HA 0.248 4.587 4.340 -0.001 0.000 0.242 173 L C 1.966 178.876 176.870 0.068 0.000 1.136 173 L CA 0.089 55.134 54.840 0.342 0.000 0.933 173 L CB 0.187 42.415 42.059 0.282 0.000 1.241 173 L HN -0.131 nan 8.230 nan 0.000 0.522 174 L N -1.428 119.755 121.223 -0.067 0.000 3.039 174 L HA 0.469 4.808 4.340 -0.001 0.000 0.269 174 L C 0.833 177.685 176.870 -0.029 0.000 1.169 174 L CA 0.187 54.859 54.840 -0.280 0.000 0.986 174 L CB 0.874 42.498 42.059 -0.726 0.000 1.377 174 L HN 0.216 nan 8.230 nan 0.000 0.575 175 G N 1.081 109.972 108.800 0.152 0.000 2.526 175 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.250 175 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.250 175 G C -3.005 172.031 174.900 0.226 0.000 1.289 175 G CA -0.776 44.428 45.100 0.173 0.000 0.947 175 G HN -0.108 nan 8.290 nan 0.000 0.517 176 P HA 0.539 nan 4.420 nan 0.000 0.276 176 P C -1.114 176.150 177.300 -0.059 0.000 1.244 176 P CA 0.291 63.269 63.100 -0.205 0.000 0.801 176 P CB 0.797 32.041 31.700 -0.759 0.000 1.006 177 Y N -2.025 118.097 120.300 -0.297 0.000 2.573 177 Y HA 0.426 4.975 4.550 -0.002 0.000 0.328 177 Y C -1.695 174.089 175.900 -0.193 0.000 1.170 177 Y CA -1.416 56.572 58.100 -0.187 0.000 1.078 177 Y CB 0.188 38.596 38.460 -0.087 0.000 1.341 177 Y HN 0.029 nan 8.280 nan 0.000 0.459 178 V N 3.560 123.431 119.914 -0.072 0.000 2.389 178 V HA 0.128 4.247 4.120 -0.001 0.000 0.264 178 V C 0.431 176.556 176.094 0.052 0.000 1.049 178 V CA -0.382 61.847 62.300 -0.119 0.000 0.932 178 V CB 0.796 32.583 31.823 -0.060 0.000 1.011 178 V HN 0.841 nan 8.190 nan 0.000 0.475 179 E N 4.789 124.972 120.200 -0.028 0.000 2.465 179 E HA -0.075 4.274 4.350 -0.001 0.000 0.260 179 E C 0.054 176.708 176.600 0.089 0.000 0.980 179 E CA 0.130 56.615 56.400 0.142 0.000 0.927 179 E CB 0.204 29.940 29.700 0.061 0.000 0.934 179 E HN 0.745 nan 8.360 nan 0.000 0.459 180 D N 2.417 122.880 120.400 0.105 0.000 2.746 180 D HA -0.224 4.416 4.640 -0.001 0.000 0.236 180 D C -0.839 175.489 176.300 0.047 0.000 1.129 180 D CA 0.699 54.735 54.000 0.060 0.000 0.691 180 D CB -0.970 39.855 40.800 0.042 0.000 1.077 180 D HN 0.399 nan 8.370 nan 0.000 0.432 181 L N 0.752 122.008 121.223 0.055 0.000 2.296 181 L HA 0.249 4.588 4.340 -0.001 0.000 0.286 181 L C 0.317 177.208 176.870 0.036 0.000 1.023 181 L CA -0.377 54.488 54.840 0.041 0.000 0.812 181 L CB 1.300 43.383 42.059 0.041 0.000 1.223 181 L HN -0.140 nan 8.230 nan 0.000 0.421 182 S N 4.040 119.761 115.700 0.034 0.000 2.642 182 S HA -0.038 4.431 4.470 -0.001 0.000 0.308 182 S C -0.105 174.511 174.600 0.026 0.000 1.255 182 S CA 0.371 58.590 58.200 0.032 0.000 1.057 182 S CB 0.108 63.333 63.200 0.042 0.000 0.785 182 S HN 0.445 nan 8.310 nan 0.000 0.500 183 K N 3.177 123.589 120.400 0.019 0.000 2.705 183 K HA 0.356 4.675 4.320 -0.001 0.000 0.238 183 K C -1.469 175.141 176.600 0.016 0.000 0.996 183 K CA -0.190 56.102 56.287 0.009 0.000 1.007 183 K CB 0.350 32.850 32.500 0.001 0.000 1.206 183 K HN 0.512 nan 8.250 nan 0.000 0.488 184 L N 2.792 124.030 121.223 0.024 0.000 2.307 184 L HA 0.637 4.976 4.340 -0.001 0.000 0.284 184 L C 0.285 177.186 176.870 0.051 0.000 1.023 184 L CA -1.117 53.746 54.840 0.037 0.000 0.810 184 L CB 1.758 43.845 42.059 0.047 0.000 1.231 184 L HN 0.525 nan 8.230 nan 0.000 0.423 185 A N 3.620 126.475 122.820 0.057 0.000 2.401 185 A HA 0.618 4.937 4.320 -0.001 0.000 0.259 185 A C -0.225 177.428 177.584 0.115 0.000 1.103 185 A CA -0.276 51.812 52.037 0.084 0.000 0.789 185 A CB 0.494 19.537 19.000 0.071 0.000 1.035 185 A HN 0.473 nan 8.150 nan 0.000 0.491 186 V N 2.438 122.467 119.914 0.193 0.000 2.531 186 V HA 0.414 4.533 4.120 -0.001 0.000 0.301 186 V C 0.993 177.301 176.094 0.357 0.000 1.034 186 V CA 0.173 62.615 62.300 0.238 0.000 0.865 186 V CB 1.493 33.511 31.823 0.325 0.000 0.995 186 V HN 1.083 nan 8.190 nan 0.000 0.424 187 T N -1.102 113.554 114.554 0.171 0.000 3.040 187 T HA 0.232 4.581 4.350 -0.001 0.000 0.250 187 T C 0.579 175.305 174.700 0.043 0.000 1.058 187 T CA 0.483 62.709 62.100 0.209 0.000 0.988 187 T CB 0.125 69.060 68.868 0.111 0.000 0.993 187 T HN 0.898 nan 8.240 nan 0.000 0.519 188 S N -0.670 114.764 115.700 -0.443 0.000 2.570 188 S HA 0.449 4.918 4.470 -0.001 0.000 0.270 188 S C -0.093 173.756 174.600 -1.252 0.000 1.149 188 S CA -0.895 56.858 58.200 -0.746 0.000 0.837 188 S CB 0.950 63.976 63.200 -0.291 0.000 1.124 188 S HN 0.022 nan 8.310 nan 0.000 0.465 189 Y N 2.211 121.847 120.300 -1.107 0.000 2.497 189 Y HA 0.070 4.618 4.550 -0.003 0.000 0.292 189 Y C 1.577 177.268 175.900 -0.348 0.000 1.137 189 Y CA 1.534 59.233 58.100 -0.669 0.000 1.285 189 Y CB -0.495 37.819 38.460 -0.243 0.000 0.991 189 Y HN 0.764 nan 8.280 nan 0.000 0.556 190 N N 0.072 118.538 118.700 -0.389 0.000 2.270 190 N HA -0.135 4.604 4.740 -0.001 0.000 0.181 190 N C 1.340 176.669 175.510 -0.301 0.000 1.016 190 N CA 1.496 54.363 53.050 -0.306 0.000 0.870 190 N CB -0.154 38.230 38.487 -0.172 0.000 0.979 190 N HN 0.398 nan 8.380 nan 0.000 0.431 191 D N 0.137 120.354 120.400 -0.304 0.000 2.162 191 D HA -0.025 4.614 4.640 -0.001 0.000 0.203 191 D C 1.907 178.098 176.300 -0.183 0.000 0.967 191 D CA 0.406 54.285 54.000 -0.203 0.000 0.840 191 D CB 0.166 40.871 40.800 -0.158 0.000 0.972 191 D HN 0.265 nan 8.370 nan 0.000 0.482 192 I N 0.836 121.251 120.570 -0.258 0.000 2.406 192 I HA -0.269 3.901 4.170 -0.001 0.000 0.249 192 I C 2.374 178.376 176.117 -0.192 0.000 1.122 192 I CA 0.960 62.200 61.300 -0.101 0.000 1.431 192 I CB 0.195 38.254 38.000 0.098 0.000 1.087 192 I HN -0.170 nan 8.210 nan 0.000 0.424 193 Q N 1.328 120.836 119.800 -0.488 0.000 2.096 193 Q HA -0.266 4.074 4.340 -0.001 0.000 0.204 193 Q C 1.675 177.541 176.000 -0.223 0.000 0.982 193 Q CA 2.256 57.772 55.803 -0.477 0.000 0.850 193 Q CB -0.386 27.961 28.738 -0.652 0.000 0.901 193 Q HN 0.504 nan 8.270 nan 0.000 0.422 194 D N -0.158 120.135 120.400 -0.179 0.000 2.108 194 D HA -0.195 4.444 4.640 -0.001 0.000 0.190 194 D C 2.041 178.326 176.300 -0.025 0.000 0.995 194 D CA 1.546 55.491 54.000 -0.090 0.000 0.834 194 D CB -0.450 40.303 40.800 -0.078 0.000 0.967 194 D HN 0.284 nan 8.370 nan 0.000 0.446 195 L N 0.459 121.687 121.223 0.009 0.000 2.010 195 L HA -0.272 4.067 4.340 -0.001 0.000 0.219 195 L C 2.750 179.715 176.870 0.159 0.000 1.077 195 L CA 1.349 56.245 54.840 0.093 0.000 0.773 195 L CB -0.398 41.741 42.059 0.133 0.000 0.892 195 L HN 0.129 nan 8.230 nan 0.000 0.436 196 M N -0.277 119.397 119.600 0.122 0.000 2.088 196 M HA -0.306 4.173 4.480 -0.001 0.000 0.256 196 M C 1.904 178.280 176.300 0.127 0.000 1.071 196 M CA 2.219 57.577 55.300 0.097 0.000 1.097 196 M CB -0.342 32.151 32.600 -0.179 0.000 1.315 196 M HN 0.278 nan 8.290 nan 0.000 0.406 197 D N -0.137 120.279 120.400 0.026 0.000 2.133 197 D HA -0.209 4.431 4.640 -0.001 0.000 0.192 197 D C 1.959 178.286 176.300 0.045 0.000 1.001 197 D CA 1.896 55.906 54.000 0.017 0.000 0.844 197 D CB -0.579 40.210 40.800 -0.019 0.000 0.944 197 D HN 0.486 nan 8.370 nan 0.000 0.447 198 S N 0.417 116.149 115.700 0.054 0.000 2.398 198 S HA -0.159 4.310 4.470 -0.001 0.000 0.220 198 S C 2.299 176.921 174.600 0.036 0.000 1.038 198 S CA 2.493 60.719 58.200 0.044 0.000 1.080 198 S CB -0.910 62.320 63.200 0.051 0.000 1.039 198 S HN 0.304 nan 8.310 nan 0.000 0.419 199 G N 1.696 110.539 108.800 0.072 0.000 2.547 199 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.221 199 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.221 199 G C 1.363 176.157 174.900 -0.176 0.000 1.140 199 G CA 1.541 46.579 45.100 -0.104 0.000 0.760 199 G HN 0.641 nan 8.290 nan 0.000 0.583 200 N N 0.845 119.546 118.700 0.001 0.000 2.094 200 N HA -0.112 4.627 4.740 -0.001 0.000 0.191 200 N C 1.951 177.446 175.510 -0.024 0.000 1.023 200 N CA 1.721 54.776 53.050 0.008 0.000 0.857 200 N CB -0.271 38.260 38.487 0.073 0.000 1.013 200 N HN 0.596 nan 8.380 nan 0.000 0.426 201 K N 0.798 121.190 120.400 -0.015 0.000 1.991 201 K HA 0.055 4.374 4.320 -0.001 0.000 0.207 201 K C -0.167 176.415 176.600 -0.030 0.000 1.045 201 K CA 1.454 57.732 56.287 -0.016 0.000 0.937 201 K CB -1.517 30.979 32.500 -0.008 0.000 0.720 201 K HN 0.145 nan 8.250 nan 0.000 0.438 202 P HA -0.119 nan 4.420 nan 0.000 0.227 202 P C -0.238 177.027 177.300 -0.057 0.000 1.145 202 P CA 1.025 64.097 63.100 -0.047 0.000 0.769 202 P CB -0.507 31.162 31.700 -0.052 0.000 0.769 203 R N -0.594 119.866 120.500 -0.067 0.000 2.698 203 R HA 0.072 4.411 4.340 -0.001 0.000 0.266 203 R C 0.622 176.912 176.300 -0.017 0.000 1.026 203 R CA 0.326 56.393 56.100 -0.055 0.000 1.102 203 R CB -0.413 29.857 30.300 -0.051 0.000 0.978 203 R HN 0.133 nan 8.270 nan 0.000 0.436 204 T N 2.064 116.624 114.554 0.009 0.000 2.666 204 T HA -0.053 4.296 4.350 -0.001 0.000 0.265 204 T C 1.762 176.482 174.700 0.033 0.000 1.009 204 T CA -0.082 62.038 62.100 0.032 0.000 1.238 204 T CB -0.053 68.882 68.868 0.113 0.000 0.969 204 T HN 0.401 nan 8.240 nan 0.000 0.515 205 V N 5.711 125.633 119.914 0.013 0.000 2.252 205 V HA -0.080 4.040 4.120 -0.001 0.000 0.249 205 V C 1.614 177.724 176.094 0.027 0.000 1.056 205 V CA 2.078 64.386 62.300 0.013 0.000 1.022 205 V CB -1.324 30.501 31.823 0.004 0.000 0.641 205 V HN 1.388 nan 8.190 nan 0.000 0.445 206 A N -1.778 121.065 122.820 0.039 0.000 4.030 206 A HA 0.132 4.451 4.320 -0.001 0.000 0.538 206 A C 0.312 177.917 177.584 0.035 0.000 2.019 206 A CA 0.742 52.813 52.037 0.058 0.000 2.217 206 A CB -1.429 17.634 19.000 0.106 0.000 1.450 206 A HN 1.885 nan 8.150 nan 0.000 0.616 207 A N -1.062 121.778 122.820 0.034 0.000 3.509 207 A HA 0.880 5.200 4.320 -0.001 0.000 0.188 207 A C 1.586 179.180 177.584 0.016 0.000 1.116 207 A CA 1.135 53.184 52.037 0.020 0.000 0.859 207 A CB 0.180 19.190 19.000 0.016 0.000 1.471 207 A HN 2.812 nan 8.150 nan 0.000 0.606 208 T N -0.836 113.724 114.554 0.010 0.000 8.953 208 T HA -0.208 4.141 4.350 -0.001 0.000 0.377 208 T C 0.910 175.609 174.700 -0.001 0.000 1.724 208 T CA 2.219 64.322 62.100 0.005 0.000 2.600 208 T CB -1.385 67.487 68.868 0.006 0.000 2.851 208 T HN 0.689 nan 8.240 nan 0.000 1.242 209 N N -0.472 118.228 118.700 -0.000 0.000 2.205 209 N HA 0.315 5.054 4.740 -0.001 0.000 0.201 209 N C 1.500 177.008 175.510 -0.003 0.000 1.128 209 N CA 1.018 54.065 53.050 -0.006 0.000 0.867 209 N CB 0.492 38.976 38.487 -0.006 0.000 0.996 209 N HN 0.827 nan 8.380 nan 0.000 0.503 210 M N -0.527 119.073 119.600 0.000 0.000 3.090 210 M HA -0.182 4.297 4.480 -0.001 0.000 0.233 210 M C 0.173 176.475 176.300 0.003 0.000 0.527 210 M CA 0.958 56.258 55.300 0.001 0.000 0.889 210 M CB -2.545 30.054 32.600 -0.001 0.000 3.157 210 M HN 0.374 nan 8.290 nan 0.000 0.318 211 N N -0.556 118.147 118.700 0.005 0.000 2.920 211 N HA -0.098 4.641 4.740 -0.001 0.000 0.247 211 N C -0.466 175.048 175.510 0.005 0.000 1.123 211 N CA 1.281 54.334 53.050 0.006 0.000 0.711 211 N CB -1.077 37.412 38.487 0.004 0.000 1.065 211 N HN 1.035 nan 8.380 nan 0.000 0.554 212 E N -0.310 119.893 120.200 0.005 0.000 2.222 212 E HA 0.257 4.606 4.350 -0.001 0.000 0.267 212 E C -0.217 176.386 176.600 0.005 0.000 0.884 212 E CA -0.517 55.886 56.400 0.004 0.000 0.764 212 E CB 1.314 31.016 29.700 0.003 0.000 1.169 212 E HN 0.054 nan 8.360 nan 0.000 0.413 213 T N 2.222 116.779 114.554 0.005 0.000 2.461 213 T HA -0.171 4.178 4.350 -0.001 0.000 0.206 213 T C 0.278 174.979 174.700 0.002 0.000 1.254 213 T CA 0.789 62.892 62.100 0.005 0.000 3.925 213 T CB -1.210 67.660 68.868 0.003 0.000 0.561 213 T HN 0.520 nan 8.240 nan 0.000 0.200 214 S N 3.380 119.089 115.700 0.014 0.000 2.542 214 S HA 0.029 4.498 4.470 -0.001 0.000 0.287 214 S C 0.666 175.247 174.600 -0.031 0.000 1.315 214 S CA 0.027 58.228 58.200 0.002 0.000 1.037 214 S CB 0.589 63.816 63.200 0.045 0.000 0.822 214 S HN 0.532 nan 8.310 nan 0.000 0.513 215 S N 2.676 118.326 115.700 -0.083 0.000 2.204 215 S HA 0.381 4.851 4.470 -0.001 0.000 0.178 215 S C 0.532 174.995 174.600 -0.229 0.000 1.493 215 S CA -0.841 57.278 58.200 -0.135 0.000 1.266 215 S CB -0.013 63.120 63.200 -0.110 0.000 1.232 215 S HN 0.709 nan 8.310 nan 0.000 0.406 216 R N 0.692 120.992 120.500 -0.332 0.000 2.437 216 R HA 0.235 4.574 4.340 -0.001 0.000 0.257 216 R C 0.114 176.115 176.300 -0.498 0.000 0.927 216 R CA -0.023 55.806 56.100 -0.452 0.000 1.078 216 R CB 0.393 30.308 30.300 -0.642 0.000 1.161 216 R HN 0.456 nan 8.270 nan 0.000 0.529 217 S N 0.224 115.692 115.700 -0.387 0.000 2.634 217 S HA 0.472 4.941 4.470 -0.001 0.000 0.296 217 S C -0.527 173.890 174.600 -0.306 0.000 1.104 217 S CA -0.961 57.100 58.200 -0.232 0.000 0.920 217 S CB 1.656 64.904 63.200 0.081 0.000 1.111 217 S HN 0.151 nan 8.310 nan 0.000 0.493 218 H N 0.344 119.427 119.070 0.023 0.000 2.489 218 H HA 0.579 5.134 4.556 -0.001 0.000 0.322 218 H C -0.355 175.024 175.328 0.086 0.000 1.091 218 H CA -0.620 55.455 56.048 0.044 0.000 1.291 218 H CB 1.369 31.149 29.762 0.031 0.000 1.436 218 H HN 0.843 nan 8.280 nan 0.000 0.480 219 A N 4.426 127.366 122.820 0.200 0.000 2.478 219 A HA 0.360 4.679 4.320 -0.001 0.000 0.327 219 A C 0.099 177.903 177.584 0.368 0.000 1.431 219 A CA -0.643 51.555 52.037 0.268 0.000 1.014 219 A CB -0.345 18.821 19.000 0.277 0.000 1.143 219 A HN 0.455 nan 8.150 nan 0.000 0.532 220 V N 2.581 122.705 119.914 0.351 0.000 2.432 220 V HA 0.306 4.425 4.120 -0.001 0.000 0.275 220 V C -0.487 175.858 176.094 0.418 0.000 1.043 220 V CA -0.166 62.322 62.300 0.312 0.000 0.925 220 V CB 0.629 32.566 31.823 0.191 0.000 0.985 220 V HN 0.700 nan 8.190 nan 0.000 0.466 221 F N 5.130 125.150 119.950 0.116 0.000 2.366 221 F HA 0.494 5.022 4.527 0.002 0.000 0.366 221 F C 0.249 176.050 175.800 0.002 0.000 1.096 221 F CA -0.760 57.213 58.000 -0.046 0.000 1.060 221 F CB 0.774 39.612 39.000 -0.271 0.000 1.282 221 F HN 0.532 nan 8.300 nan 0.000 0.450 222 N N 6.343 124.816 118.700 -0.378 0.000 2.438 222 N HA 0.554 5.294 4.740 -0.001 0.000 0.282 222 N C -1.096 174.173 175.510 -0.402 0.000 1.037 222 N CA -0.522 52.368 53.050 -0.267 0.000 0.942 222 N CB 1.683 40.094 38.487 -0.126 0.000 1.136 222 N HN 0.420 nan 8.380 nan 0.000 0.481 223 I N 3.506 123.941 120.570 -0.224 0.000 2.420 223 I HA 0.277 4.446 4.170 -0.001 0.000 0.282 223 I C -0.649 175.437 176.117 -0.053 0.000 1.019 223 I CA -0.611 60.591 61.300 -0.164 0.000 1.130 223 I CB 1.252 39.187 38.000 -0.109 0.000 1.262 223 I HN 0.378 nan 8.210 nan 0.000 0.454 224 I N 6.603 127.152 120.570 -0.034 0.000 2.281 224 I HA 0.171 4.340 4.170 -0.001 0.000 0.293 224 I C -0.314 175.852 176.117 0.082 0.000 1.085 224 I CA -0.189 61.117 61.300 0.010 0.000 1.257 224 I CB 0.222 38.215 38.000 -0.011 0.000 1.430 224 I HN 0.339 nan 8.210 nan 0.000 0.489 225 F N 6.434 126.310 119.950 -0.122 0.000 2.410 225 F HA 0.463 4.990 4.527 0.000 0.000 0.349 225 F C 0.107 175.836 175.800 -0.119 0.000 1.117 225 F CA -0.620 57.285 58.000 -0.159 0.000 1.104 225 F CB 1.206 40.053 39.000 -0.255 0.000 1.122 225 F HN 0.284 nan 8.300 nan 0.000 0.483 226 T N 6.607 120.953 114.554 -0.346 0.000 2.792 226 T HA 0.369 4.718 4.350 -0.001 0.000 0.280 226 T C -0.655 173.714 174.700 -0.552 0.000 0.990 226 T CA -0.608 61.251 62.100 -0.402 0.000 0.960 226 T CB 1.237 70.002 68.868 -0.171 0.000 0.939 226 T HN 0.522 nan 8.240 nan 0.000 0.439 227 Q N 2.281 121.744 119.800 -0.561 0.000 2.282 227 Q HA 0.500 4.839 4.340 -0.001 0.000 0.260 227 Q C -0.676 175.098 176.000 -0.377 0.000 0.964 227 Q CA -0.858 54.632 55.803 -0.521 0.000 0.880 227 Q CB 2.201 30.689 28.738 -0.416 0.000 1.286 227 Q HN 0.451 nan 8.270 nan 0.000 0.445 228 K N 2.437 122.591 120.400 -0.410 0.000 2.616 228 K HA 0.342 4.662 4.320 -0.001 0.000 0.241 228 K C -0.914 175.550 176.600 -0.227 0.000 0.961 228 K CA -0.520 55.610 56.287 -0.262 0.000 0.942 228 K CB 2.188 34.555 32.500 -0.221 0.000 1.153 228 K HN 0.356 nan 8.250 nan 0.000 0.452 229 R N 2.574 122.988 120.500 -0.144 0.000 2.404 229 R HA 0.218 4.557 4.340 -0.001 0.000 0.291 229 R C -0.949 175.373 176.300 0.036 0.000 1.025 229 R CA -0.353 55.705 56.100 -0.069 0.000 0.991 229 R CB 0.888 31.156 30.300 -0.053 0.000 1.053 229 R HN 0.654 nan 8.270 nan 0.000 0.479 230 H N 1.838 120.861 119.070 -0.077 0.000 2.457 230 H HA 0.117 4.672 4.556 -0.001 0.000 0.335 230 H C -1.175 174.128 175.328 -0.041 0.000 1.115 230 H CA -0.806 55.208 56.048 -0.056 0.000 1.219 230 H CB 1.644 31.377 29.762 -0.049 0.000 1.471 230 H HN 0.557 nan 8.280 nan 0.000 0.491 231 D N 3.293 123.592 120.400 -0.167 0.000 2.428 231 D HA 0.187 4.826 4.640 -0.001 0.000 0.221 231 D C -0.201 175.863 176.300 -0.394 0.000 1.123 231 D CA -0.326 53.548 54.000 -0.211 0.000 0.869 231 D CB 0.505 41.255 40.800 -0.084 0.000 1.032 231 D HN 0.640 nan 8.370 nan 0.000 0.506 232 A N 4.685 127.317 122.820 -0.314 0.000 3.196 232 A HA 0.215 4.534 4.320 -0.001 0.000 0.275 232 A C 0.760 178.244 177.584 -0.166 0.000 2.036 232 A CA 0.901 52.785 52.037 -0.255 0.000 1.503 232 A CB -0.743 18.171 19.000 -0.144 0.000 0.918 232 A HN 0.809 nan 8.150 nan 0.000 0.599 233 E N -1.353 118.745 120.200 -0.170 0.000 2.115 233 E HA -0.042 4.307 4.350 -0.001 0.000 0.278 233 E C 0.467 177.026 176.600 -0.068 0.000 1.063 233 E CA 0.126 56.471 56.400 -0.092 0.000 2.054 233 E CB -0.252 29.405 29.700 -0.071 0.000 2.945 233 E HN 0.375 nan 8.360 nan 0.000 1.097 234 T N 0.579 115.096 114.554 -0.062 0.000 2.780 234 T HA 0.293 4.642 4.350 -0.001 0.000 0.294 234 T C -0.156 174.540 174.700 -0.005 0.000 0.949 234 T CA -0.264 61.820 62.100 -0.026 0.000 1.074 234 T CB 0.282 69.139 68.868 -0.018 0.000 0.910 234 T HN 0.329 nan 8.240 nan 0.000 0.501 235 N N 4.703 123.429 118.700 0.045 0.000 2.715 235 N HA 0.094 4.833 4.740 -0.001 0.000 0.254 235 N C 0.353 175.964 175.510 0.168 0.000 1.306 235 N CA -0.353 52.794 53.050 0.163 0.000 0.956 235 N CB -0.151 38.417 38.487 0.135 0.000 1.296 235 N HN 0.597 nan 8.380 nan 0.000 0.512 236 I N -1.508 119.136 120.570 0.124 0.000 2.525 236 I HA 0.415 4.584 4.170 -0.001 0.000 0.301 236 I C -0.067 176.128 176.117 0.130 0.000 0.992 236 I CA -0.651 60.697 61.300 0.080 0.000 1.162 236 I CB 1.101 39.119 38.000 0.031 0.000 1.332 236 I HN -0.172 nan 8.210 nan 0.000 0.458 237 T N 1.374 115.959 114.554 0.051 0.000 2.791 237 T HA 0.468 4.817 4.350 -0.001 0.000 0.288 237 T C 0.225 174.914 174.700 -0.018 0.000 0.999 237 T CA -0.615 61.503 62.100 0.030 0.000 0.952 237 T CB 0.501 69.325 68.868 -0.075 0.000 0.938 237 T HN 0.843 nan 8.240 nan 0.000 0.444 238 T N 0.987 115.531 114.554 -0.017 0.000 2.769 238 T HA 0.274 4.623 4.350 -0.001 0.000 0.293 238 T C -0.135 174.518 174.700 -0.078 0.000 0.931 238 T CA -0.658 61.417 62.100 -0.042 0.000 1.139 238 T CB 0.449 69.296 68.868 -0.036 0.000 0.881 238 T HN 0.767 nan 8.240 nan 0.000 0.532 239 E N 2.868 123.017 120.200 -0.085 0.000 2.092 239 E HA 0.248 4.598 4.350 -0.001 0.000 0.271 239 E C -0.371 176.156 176.600 -0.122 0.000 0.919 239 E CA -0.675 55.655 56.400 -0.117 0.000 0.760 239 E CB 0.744 30.380 29.700 -0.105 0.000 1.106 239 E HN 0.551 nan 8.360 nan 0.000 0.408 240 K N 2.198 122.500 120.400 -0.164 0.000 2.118 240 K HA 0.482 4.801 4.320 -0.001 0.000 0.267 240 K C -1.107 175.370 176.600 -0.205 0.000 0.991 240 K CA -0.692 55.495 56.287 -0.167 0.000 0.916 240 K CB 1.738 34.124 32.500 -0.191 0.000 1.041 240 K HN 0.223 nan 8.250 nan 0.000 0.455 241 V N 2.246 122.068 119.914 -0.153 0.000 2.610 241 V HA 0.189 4.308 4.120 -0.001 0.000 0.298 241 V C -1.048 174.998 176.094 -0.081 0.000 1.067 241 V CA -0.790 61.426 62.300 -0.139 0.000 0.894 241 V CB 1.733 33.496 31.823 -0.099 0.000 1.015 241 V HN 0.924 nan 8.190 nan 0.000 0.432 242 S N 3.848 119.506 115.700 -0.071 0.000 2.521 242 S HA 0.829 5.298 4.470 -0.001 0.000 0.295 242 S C -0.962 173.659 174.600 0.036 0.000 1.098 242 S CA -0.981 57.223 58.200 0.007 0.000 0.999 242 S CB 2.242 65.462 63.200 0.033 0.000 1.034 242 S HN 0.508 nan 8.310 nan 0.000 0.483 243 K N 1.915 122.341 120.400 0.044 0.000 2.130 243 K HA 0.643 4.963 4.320 -0.001 0.000 0.268 243 K C -1.059 175.574 176.600 0.055 0.000 0.983 243 K CA -0.336 55.973 56.287 0.037 0.000 0.893 243 K CB 1.015 33.533 32.500 0.029 0.000 1.066 243 K HN 0.716 nan 8.250 nan 0.000 0.450 244 I N 1.994 122.586 120.570 0.037 0.000 2.439 244 I HA 0.241 4.411 4.170 -0.001 0.000 0.285 244 I C -0.770 175.373 176.117 0.043 0.000 1.021 244 I CA -0.472 60.859 61.300 0.050 0.000 1.091 244 I CB 2.073 40.100 38.000 0.045 0.000 1.242 244 I HN 0.438 nan 8.210 nan 0.000 0.439 245 S N 7.202 122.952 115.700 0.083 0.000 2.472 245 S HA 0.703 5.172 4.470 -0.001 0.000 0.303 245 S C -0.460 174.237 174.600 0.162 0.000 1.099 245 S CA -0.597 57.668 58.200 0.109 0.000 1.077 245 S CB 1.455 64.724 63.200 0.116 0.000 1.031 245 S HN 0.377 nan 8.310 nan 0.000 0.487 246 L N 3.372 124.717 121.223 0.203 0.000 2.427 246 L HA 0.500 4.839 4.340 -0.001 0.000 0.264 246 L C -0.921 176.099 176.870 0.250 0.000 0.989 246 L CA -0.709 54.266 54.840 0.225 0.000 0.865 246 L CB 1.259 43.464 42.059 0.242 0.000 1.209 246 L HN 0.333 nan 8.230 nan 0.000 0.430 247 V N 0.737 120.812 119.914 0.268 0.000 2.716 247 V HA 0.385 4.504 4.120 -0.001 0.000 0.304 247 V C -0.260 175.983 176.094 0.248 0.000 1.053 247 V CA -0.456 62.003 62.300 0.264 0.000 0.984 247 V CB 2.224 34.195 31.823 0.247 0.000 1.021 247 V HN 0.633 nan 8.190 nan 0.000 0.467 248 D N 3.365 123.894 120.400 0.215 0.000 2.400 248 D HA 0.296 4.935 4.640 -0.001 0.000 0.272 248 D C -0.440 175.912 176.300 0.086 0.000 1.220 248 D CA -0.353 53.737 54.000 0.150 0.000 0.897 248 D CB 0.751 41.629 40.800 0.131 0.000 1.134 248 D HN 0.411 nan 8.370 nan 0.000 0.507 249 L N 1.801 123.088 121.223 0.106 0.000 2.490 249 L HA 0.286 4.625 4.340 -0.001 0.000 0.274 249 L C 1.404 178.127 176.870 -0.245 0.000 1.201 249 L CA -0.451 54.398 54.840 0.016 0.000 0.869 249 L CB 0.491 42.656 42.059 0.177 0.000 1.123 249 L HN 0.299 nan 8.230 nan 0.000 0.484 250 A N 2.986 125.436 122.820 -0.616 0.000 2.547 250 A HA 0.348 4.667 4.320 -0.001 0.000 0.233 250 A C 0.968 178.378 177.584 -0.291 0.000 1.067 250 A CA 0.241 52.008 52.037 -0.450 0.000 0.763 250 A CB -0.165 18.504 19.000 -0.553 0.000 1.007 250 A HN 0.868 nan 8.150 nan 0.000 0.506 251 G N 0.628 109.287 108.800 -0.236 0.000 2.720 251 G HA2 0.327 4.286 3.960 -0.001 0.000 0.237 251 G HA3 0.327 4.286 3.960 -0.001 0.000 0.237 251 G C 0.903 175.667 174.900 -0.227 0.000 1.239 251 G CA 0.314 45.278 45.100 -0.226 0.000 0.847 251 G HN 0.830 nan 8.290 nan 0.000 0.593 252 S N 0.212 115.757 115.700 -0.258 0.000 2.291 252 S HA 0.120 4.590 4.470 -0.001 0.000 0.185 252 S C 0.238 174.792 174.600 -0.075 0.000 0.996 252 S CA 0.679 58.770 58.200 -0.182 0.000 0.997 252 S CB -0.373 62.688 63.200 -0.232 0.000 0.899 252 S HN 0.745 nan 8.310 nan 0.000 0.493 253 E N 1.247 121.414 120.200 -0.055 0.000 3.730 253 E HA -0.094 4.255 4.350 -0.001 0.000 0.210 253 E C -0.302 176.302 176.600 0.006 0.000 2.009 253 E CA 0.959 57.346 56.400 -0.022 0.000 0.925 253 E CB -0.778 28.900 29.700 -0.037 0.000 0.994 253 E HN 0.519 nan 8.360 nan 0.000 0.339 272 N N 3.856 122.559 118.700 0.006 0.000 2.664 272 N HA -0.216 4.523 4.740 -0.001 0.000 0.296 272 N C 0.940 176.478 175.510 0.046 0.000 1.153 272 N CA 1.232 54.297 53.050 0.025 0.000 0.765 272 N CB -0.339 38.147 38.487 -0.001 0.000 0.962 272 N HN 0.647 nan 8.380 nan 0.000 0.564 273 K N 1.036 121.462 120.400 0.043 0.000 2.034 273 K HA -0.304 4.015 4.320 -0.001 0.000 0.214 273 K C 1.968 178.577 176.600 0.015 0.000 1.051 273 K CA 2.153 58.458 56.287 0.029 0.000 0.931 273 K CB -0.198 32.319 32.500 0.028 0.000 0.715 273 K HN 0.565 nan 8.250 nan 0.000 0.446 274 S N 1.228 116.934 115.700 0.010 0.000 2.389 274 S HA -0.272 4.198 4.470 -0.001 0.000 0.229 274 S C 2.025 176.594 174.600 -0.052 0.000 1.048 274 S CA 1.757 59.916 58.200 -0.068 0.000 1.117 274 S CB -0.991 62.081 63.200 -0.214 0.000 1.020 274 S HN 0.403 nan 8.310 nan 0.000 0.430 275 L N 2.561 123.816 121.223 0.053 0.000 2.012 275 L HA -0.085 4.254 4.340 -0.001 0.000 0.210 275 L C 2.746 179.619 176.870 0.005 0.000 1.073 275 L CA 2.655 57.537 54.840 0.071 0.000 0.748 275 L CB -1.441 40.690 42.059 0.120 0.000 0.891 275 L HN 0.628 nan 8.230 nan 0.000 0.431 276 T N -2.617 111.952 114.554 0.024 0.000 2.881 276 T HA -0.151 4.198 4.350 -0.001 0.000 0.270 276 T C 1.585 176.289 174.700 0.007 0.000 1.068 276 T CA 1.590 63.709 62.100 0.033 0.000 1.131 276 T CB -0.906 67.985 68.868 0.038 0.000 0.871 276 T HN 0.589 nan 8.240 nan 0.000 0.479 277 T N 0.851 115.390 114.554 -0.026 0.000 2.976 277 T HA 0.267 4.616 4.350 -0.001 0.000 0.257 277 T C 1.871 176.516 174.700 -0.092 0.000 1.051 277 T CA -0.128 61.944 62.100 -0.047 0.000 1.141 277 T CB -0.391 68.446 68.868 -0.051 0.000 0.881 277 T HN 0.183 nan 8.240 nan 0.000 0.461 278 L N 1.423 122.565 121.223 -0.135 0.000 2.131 278 L HA 0.036 4.375 4.340 -0.001 0.000 0.210 278 L C 2.634 179.372 176.870 -0.220 0.000 1.092 278 L CA 1.750 56.468 54.840 -0.204 0.000 0.759 278 L CB -1.072 40.831 42.059 -0.261 0.000 0.903 278 L HN 0.472 nan 8.230 nan 0.000 0.435 279 G N -0.099 108.563 108.800 -0.229 0.000 2.418 279 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.217 279 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.217 279 G C 1.633 176.604 174.900 0.119 0.000 1.158 279 G CA 0.486 45.477 45.100 -0.183 0.000 0.771 279 G HN 0.324 nan 8.290 nan 0.000 0.545 280 K N 0.320 120.754 120.400 0.057 0.000 2.032 280 K HA -0.100 4.219 4.320 -0.001 0.000 0.209 280 K C 2.787 179.392 176.600 0.009 0.000 1.048 280 K CA 1.631 57.943 56.287 0.041 0.000 0.927 280 K CB -0.596 31.907 32.500 0.005 0.000 0.712 280 K HN 0.389 nan 8.250 nan 0.000 0.441 281 V N -0.085 119.800 119.914 -0.049 0.000 2.295 281 V HA -0.232 3.887 4.120 -0.001 0.000 0.246 281 V C 2.104 178.182 176.094 -0.026 0.000 1.049 281 V CA 1.399 63.650 62.300 -0.081 0.000 1.024 281 V CB -0.696 31.005 31.823 -0.203 0.000 0.648 281 V HN 0.190 nan 8.190 nan 0.000 0.447 282 I N 1.055 121.612 120.570 -0.022 0.000 2.091 282 I HA -0.270 3.899 4.170 -0.001 0.000 0.239 282 I C 2.918 179.080 176.117 0.074 0.000 1.061 282 I CA 2.310 63.626 61.300 0.027 0.000 1.317 282 I CB -0.810 37.202 38.000 0.020 0.000 1.031 282 I HN 0.354 nan 8.210 nan 0.000 0.401 283 S N 0.605 116.373 115.700 0.115 0.000 2.359 283 S HA -0.267 4.203 4.470 -0.001 0.000 0.223 283 S C 2.244 176.882 174.600 0.063 0.000 1.039 283 S CA 1.576 59.827 58.200 0.085 0.000 1.042 283 S CB -0.574 62.675 63.200 0.081 0.000 0.915 283 S HN 0.575 nan 8.310 nan 0.000 0.439 284 A N 1.535 124.392 122.820 0.062 0.000 1.873 284 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 284 A C 2.134 179.780 177.584 0.102 0.000 1.193 284 A CA 1.644 53.733 52.037 0.087 0.000 0.629 284 A CB -0.989 18.066 19.000 0.091 0.000 0.826 284 A HN 0.476 nan 8.150 nan 0.000 0.447 285 L N -1.010 120.260 121.223 0.078 0.000 2.187 285 L HA -0.218 4.121 4.340 -0.001 0.000 0.213 285 L C 2.857 179.762 176.870 0.059 0.000 1.100 285 L CA 1.017 55.900 54.840 0.071 0.000 0.765 285 L CB -0.412 41.681 42.059 0.056 0.000 0.904 285 L HN 0.470 nan 8.230 nan 0.000 0.437 286 A N -0.952 121.901 122.820 0.055 0.000 2.123 286 A HA -0.106 4.213 4.320 -0.001 0.000 0.214 286 A C 2.133 179.740 177.584 0.038 0.000 1.152 286 A CA 0.911 52.971 52.037 0.040 0.000 0.728 286 A CB -0.102 18.919 19.000 0.036 0.000 0.814 286 A HN 0.302 nan 8.150 nan 0.000 0.464 287 E N -0.951 119.282 120.200 0.055 0.000 2.250 287 E HA 0.086 4.435 4.350 -0.001 0.000 0.192 287 E C 1.014 177.654 176.600 0.066 0.000 0.986 287 E CA 0.037 56.472 56.400 0.057 0.000 0.849 287 E CB -0.101 29.640 29.700 0.069 0.000 0.797 287 E HN 0.369 nan 8.360 nan 0.000 0.482 304 I N 2.504 123.319 120.570 0.408 0.000 2.624 304 I HA 0.275 4.444 4.170 -0.001 0.000 0.296 304 I C -2.356 173.862 176.117 0.168 0.000 1.792 304 I CA -1.180 60.273 61.300 0.255 0.000 0.970 304 I CB 2.994 41.150 38.000 0.260 0.000 1.502 304 I HN 0.515 nan 8.210 nan 0.000 0.549 305 P HA -0.001 nan 4.420 nan 0.000 0.277 305 P C 0.740 178.051 177.300 0.019 0.000 1.617 305 P CA 0.432 63.538 63.100 0.010 0.000 0.829 305 P CB -0.291 31.390 31.700 -0.032 0.000 1.774 306 Y N 1.709 122.004 120.300 -0.008 0.000 2.040 306 Y HA -0.257 4.292 4.550 -0.001 0.000 0.275 306 Y C 2.530 178.399 175.900 -0.052 0.000 1.171 306 Y CA 1.700 59.802 58.100 0.003 0.000 1.123 306 Y CB -0.202 38.274 38.460 0.026 0.000 0.963 306 Y HN 0.001 nan 8.280 nan 0.000 0.493 307 R N 0.178 120.686 120.500 0.014 0.000 2.280 307 R HA -0.124 4.215 4.340 -0.001 0.000 0.207 307 R C 1.508 177.716 176.300 -0.153 0.000 1.043 307 R CA 1.059 57.000 56.100 -0.264 0.000 1.006 307 R CB -0.684 29.363 30.300 -0.422 0.000 0.885 307 R HN 0.447 nan 8.270 nan 0.000 0.467 308 D N 1.242 121.603 120.400 -0.065 0.000 2.182 308 D HA -0.100 4.539 4.640 -0.001 0.000 0.201 308 D C 0.118 176.402 176.300 -0.026 0.000 0.986 308 D CA 1.023 54.993 54.000 -0.049 0.000 0.847 308 D CB 0.216 40.994 40.800 -0.037 0.000 0.942 308 D HN 0.215 nan 8.370 nan 0.000 0.467 309 S N -2.101 113.598 115.700 -0.002 0.000 2.570 309 S HA 0.446 4.915 4.470 -0.001 0.000 0.286 309 S C 0.800 175.473 174.600 0.121 0.000 1.099 309 S CA -0.746 57.470 58.200 0.026 0.000 0.913 309 S CB 1.918 65.104 63.200 -0.023 0.000 1.085 309 S HN -0.144 nan 8.310 nan 0.000 0.480 310 V N 1.547 121.544 119.914 0.138 0.000 2.407 310 V HA -0.046 4.073 4.120 -0.001 0.000 0.245 310 V C 2.285 178.445 176.094 0.111 0.000 1.041 310 V CA 1.502 63.941 62.300 0.232 0.000 1.040 310 V CB -0.795 31.123 31.823 0.159 0.000 0.671 310 V HN 0.842 nan 8.190 nan 0.000 0.455 311 L N 0.968 122.171 121.223 -0.034 0.000 1.990 311 L HA -0.216 4.123 4.340 -0.001 0.000 0.213 311 L C 2.773 179.611 176.870 -0.053 0.000 1.072 311 L CA 3.051 57.811 54.840 -0.134 0.000 0.755 311 L CB -1.156 40.692 42.059 -0.350 0.000 0.889 311 L HN 0.625 nan 8.230 nan 0.000 0.432 312 T N -3.978 110.557 114.554 -0.031 0.000 2.674 312 T HA -0.291 4.058 4.350 -0.001 0.000 0.265 312 T C 1.710 176.550 174.700 0.234 0.000 1.039 312 T CA 1.215 63.312 62.100 -0.005 0.000 1.150 312 T CB -1.397 67.399 68.868 -0.119 0.000 0.864 312 T HN 0.535 nan 8.240 nan 0.000 0.427 313 W N 2.114 123.457 121.300 0.073 0.000 2.318 313 W HA -0.012 4.648 4.660 -0.001 0.000 0.313 313 W C 1.992 178.571 176.519 0.100 0.000 1.221 313 W CA 0.505 57.931 57.345 0.135 0.000 1.266 313 W CB -0.973 28.527 29.460 0.067 0.000 1.150 313 W HN 0.258 nan 8.180 nan 0.000 0.496 314 L N -0.144 121.103 121.223 0.041 0.000 2.141 314 L HA -0.159 4.180 4.340 -0.001 0.000 0.209 314 L C 1.169 178.043 176.870 0.006 0.000 1.094 314 L CA 0.576 55.346 54.840 -0.116 0.000 0.763 314 L CB -0.653 41.339 42.059 -0.112 0.000 0.908 314 L HN -0.158 nan 8.230 nan 0.000 0.437 315 L N -0.408 120.861 121.223 0.078 0.000 3.073 315 L HA 0.153 4.493 4.340 -0.001 0.000 0.242 315 L C 1.564 178.564 176.870 0.217 0.000 1.317 315 L CA 0.458 55.361 54.840 0.106 0.000 1.081 315 L CB -0.657 41.436 42.059 0.057 0.000 1.456 315 L HN 0.098 nan 8.230 nan 0.000 0.525 316 R N 0.496 121.179 120.500 0.306 0.000 2.103 316 R HA -0.179 4.161 4.340 -0.001 0.000 0.234 316 R C 1.792 178.312 176.300 0.366 0.000 1.132 316 R CA 1.931 58.344 56.100 0.521 0.000 0.925 316 R CB 0.366 30.791 30.300 0.208 0.000 0.842 316 R HN 0.292 nan 8.270 nan 0.000 0.430 317 E N 0.560 120.870 120.200 0.184 0.000 2.006 317 E HA -0.142 4.207 4.350 -0.001 0.000 0.192 317 E C 1.757 178.448 176.600 0.152 0.000 0.993 317 E CA 1.384 57.868 56.400 0.140 0.000 0.808 317 E CB -0.824 28.926 29.700 0.084 0.000 0.764 317 E HN 0.520 nan 8.360 nan 0.000 0.449 318 N N 0.857 119.639 118.700 0.137 0.000 2.405 318 N HA -0.184 4.555 4.740 -0.001 0.000 0.189 318 N C 1.805 177.420 175.510 0.175 0.000 1.021 318 N CA 0.567 53.703 53.050 0.143 0.000 0.891 318 N CB 0.014 38.583 38.487 0.136 0.000 0.955 318 N HN 0.118 nan 8.380 nan 0.000 0.443 319 L N -1.023 120.306 121.223 0.177 0.000 2.316 319 L HA 0.129 4.468 4.340 -0.001 0.000 0.207 319 L C 1.539 178.498 176.870 0.149 0.000 1.070 319 L CA 0.690 55.622 54.840 0.154 0.000 0.820 319 L CB 0.341 42.431 42.059 0.051 0.000 0.992 319 L HN 0.141 nan 8.230 nan 0.000 0.466 320 G N -1.748 107.172 108.800 0.201 0.000 3.941 320 G HA2 0.206 4.165 3.960 -0.001 0.000 0.222 320 G HA3 0.206 4.165 3.960 -0.001 0.000 0.222 320 G C 0.410 175.418 174.900 0.180 0.000 1.118 320 G CA 0.396 45.609 45.100 0.188 0.000 0.880 320 G HN 0.408 nan 8.290 nan 0.000 0.546 321 G N 0.705 109.608 108.800 0.171 0.000 2.829 321 G HA2 0.332 4.292 3.960 -0.001 0.000 0.173 321 G HA3 0.332 4.292 3.960 -0.001 0.000 0.173 321 G C -0.138 174.799 174.900 0.062 0.000 1.476 321 G CA -0.415 44.746 45.100 0.102 0.000 1.072 321 G HN 0.215 nan 8.290 nan 0.000 0.577 322 N N 0.291 119.017 118.700 0.043 0.000 2.482 322 N HA 0.400 5.139 4.740 -0.001 0.000 0.242 322 N C -0.532 174.996 175.510 0.030 0.000 1.100 322 N CA 0.288 53.349 53.050 0.018 0.000 0.946 322 N CB 0.036 38.530 38.487 0.011 0.000 1.227 322 N HN 0.719 nan 8.380 nan 0.000 0.508 323 S N 1.899 117.610 115.700 0.018 0.000 2.710 323 S HA 0.368 4.838 4.470 -0.001 0.000 0.274 323 S C -1.319 173.303 174.600 0.037 0.000 1.029 323 S CA -1.192 57.036 58.200 0.046 0.000 0.864 323 S CB 0.769 64.022 63.200 0.088 0.000 1.103 323 S HN 0.434 nan 8.310 nan 0.000 0.460 324 R N 1.062 121.604 120.500 0.069 0.000 2.255 324 R HA 0.664 5.003 4.340 -0.001 0.000 0.326 324 R C -0.654 175.671 176.300 0.041 0.000 0.986 324 R CA -0.473 55.666 56.100 0.065 0.000 0.847 324 R CB 1.714 32.105 30.300 0.153 0.000 1.111 324 R HN 0.758 nan 8.270 nan 0.000 0.452 325 T N 0.925 115.492 114.554 0.023 0.000 2.940 325 T HA 0.730 5.079 4.350 -0.001 0.000 0.288 325 T C -0.578 174.055 174.700 -0.111 0.000 1.033 325 T CA -0.743 61.347 62.100 -0.016 0.000 1.033 325 T CB 1.968 70.873 68.868 0.063 0.000 1.079 325 T HN 0.664 nan 8.240 nan 0.000 0.496 326 A N 2.380 125.047 122.820 -0.255 0.000 2.517 326 A HA 0.754 5.073 4.320 -0.001 0.000 0.297 326 A C -0.926 176.306 177.584 -0.587 0.000 1.050 326 A CA -0.802 51.055 52.037 -0.300 0.000 0.694 326 A CB 1.647 20.526 19.000 -0.202 0.000 1.277 326 A HN 0.865 nan 8.150 nan 0.000 0.400 327 M N 2.736 122.032 119.600 -0.508 0.000 2.456 327 M HA 0.708 5.188 4.480 -0.001 0.000 0.324 327 M C -1.897 174.285 176.300 -0.197 0.000 1.124 327 M CA -0.645 54.317 55.300 -0.563 0.000 0.959 327 M CB 1.783 34.165 32.600 -0.363 0.000 1.692 327 M HN 0.403 nan 8.290 nan 0.000 0.444 328 V N 4.277 124.135 119.914 -0.094 0.000 2.325 328 V HA 0.551 4.670 4.120 -0.001 0.000 0.280 328 V C -0.099 176.019 176.094 0.041 0.000 1.016 328 V CA -0.733 61.549 62.300 -0.030 0.000 0.818 328 V CB 0.957 32.782 31.823 0.003 0.000 1.019 328 V HN 0.919 nan 8.190 nan 0.000 0.434 329 A N 4.429 127.257 122.820 0.013 0.000 2.279 329 A HA 0.827 5.146 4.320 -0.001 0.000 0.306 329 A C 0.558 178.124 177.584 -0.030 0.000 1.300 329 A CA -0.065 52.005 52.037 0.055 0.000 0.925 329 A CB 0.504 19.544 19.000 0.067 0.000 1.152 329 A HN 1.142 nan 8.150 nan 0.000 0.544 330 A N 2.899 125.712 122.820 -0.012 0.000 2.340 330 A HA 0.720 5.040 4.320 -0.001 0.000 0.268 330 A C -0.303 177.229 177.584 -0.087 0.000 1.100 330 A CA -0.169 51.839 52.037 -0.047 0.000 0.803 330 A CB 0.204 19.187 19.000 -0.028 0.000 1.043 330 A HN 0.891 nan 8.150 nan 0.000 0.488 331 L N 1.085 122.235 121.223 -0.121 0.000 2.431 331 L HA 0.437 4.776 4.340 -0.001 0.000 0.266 331 L C 0.244 177.008 176.870 -0.176 0.000 0.978 331 L CA -0.556 54.199 54.840 -0.142 0.000 0.822 331 L CB 2.223 44.189 42.059 -0.156 0.000 1.310 331 L HN 0.682 nan 8.230 nan 0.000 0.409 332 S N 3.044 118.653 115.700 -0.153 0.000 2.545 332 S HA 0.353 4.822 4.470 -0.001 0.000 0.275 332 S C -1.406 173.073 174.600 -0.201 0.000 1.299 332 S CA -1.119 56.982 58.200 -0.166 0.000 1.048 332 S CB 0.984 64.130 63.200 -0.091 0.000 0.938 332 S HN 0.540 nan 8.310 nan 0.000 0.496 333 P HA 0.111 nan 4.420 nan 0.000 0.224 333 P C 0.391 177.626 177.300 -0.108 0.000 1.157 333 P CA 0.279 63.126 63.100 -0.420 0.000 0.799 333 P CB -0.226 30.771 31.700 -1.172 0.000 0.809 334 A N 2.096 124.938 122.820 0.037 0.000 2.587 334 A HA -0.055 4.264 4.320 -0.001 0.000 0.233 334 A C 1.172 178.860 177.584 0.173 0.000 1.049 334 A CA 0.646 52.826 52.037 0.239 0.000 0.754 334 A CB -0.190 18.927 19.000 0.195 0.000 0.977 334 A HN 0.203 nan 8.150 nan 0.000 0.509 335 D N 1.659 122.179 120.400 0.200 0.000 2.234 335 D HA -0.181 4.458 4.640 -0.001 0.000 0.205 335 D C 1.297 177.687 176.300 0.151 0.000 0.962 335 D CA 1.325 55.431 54.000 0.176 0.000 0.855 335 D CB -0.630 40.259 40.800 0.148 0.000 0.951 335 D HN 0.691 nan 8.370 nan 0.000 0.500 336 I N -2.264 118.377 120.570 0.118 0.000 3.334 336 I HA 0.067 4.237 4.170 -0.001 0.000 0.282 336 I C 0.046 176.218 176.117 0.091 0.000 1.313 336 I CA 0.541 61.895 61.300 0.090 0.000 1.396 336 I CB -0.639 37.398 38.000 0.061 0.000 1.054 336 I HN -0.185 nan 8.210 nan 0.000 0.495 337 N N -0.563 118.197 118.700 0.100 0.000 2.338 337 N HA 0.094 4.833 4.740 -0.001 0.000 0.251 337 N C 0.938 176.492 175.510 0.073 0.000 1.199 337 N CA -0.344 52.746 53.050 0.067 0.000 0.879 337 N CB 0.151 38.651 38.487 0.022 0.000 1.159 337 N HN 0.272 nan 8.380 nan 0.000 0.514 338 Y N 1.891 122.212 120.300 0.035 0.000 2.114 338 Y HA -0.272 4.277 4.550 -0.002 0.000 0.282 338 Y C 1.471 177.396 175.900 0.043 0.000 1.165 338 Y CA 1.850 59.976 58.100 0.043 0.000 1.148 338 Y CB 0.083 38.573 38.460 0.050 0.000 0.972 338 Y HN 0.145 nan 8.280 nan 0.000 0.504 339 D N -0.445 120.036 120.400 0.135 0.000 2.310 339 D HA -0.109 4.530 4.640 -0.001 0.000 0.212 339 D C 1.547 177.839 176.300 -0.014 0.000 0.965 339 D CA 1.118 55.160 54.000 0.071 0.000 0.879 339 D CB 0.025 40.908 40.800 0.139 0.000 0.921 339 D HN 0.434 nan 8.370 nan 0.000 0.510 340 E N -0.764 119.420 120.200 -0.027 0.000 2.413 340 E HA 0.058 4.407 4.350 -0.001 0.000 0.203 340 E C 1.631 178.193 176.600 -0.063 0.000 0.957 340 E CA 0.362 56.745 56.400 -0.028 0.000 0.950 340 E CB 0.298 29.989 29.700 -0.016 0.000 0.957 340 E HN 0.015 nan 8.360 nan 0.000 0.497 341 T N 0.993 115.481 114.554 -0.110 0.000 2.894 341 T HA -0.034 4.315 4.350 -0.001 0.000 0.258 341 T C 1.661 176.251 174.700 -0.184 0.000 1.043 341 T CA 0.683 62.702 62.100 -0.135 0.000 1.141 341 T CB -0.129 68.660 68.868 -0.132 0.000 0.873 341 T HN 0.058 nan 8.240 nan 0.000 0.449 342 L N 2.623 123.679 121.223 -0.278 0.000 1.976 342 L HA -0.120 4.219 4.340 -0.001 0.000 0.209 342 L C 2.605 179.392 176.870 -0.139 0.000 1.071 342 L CA 2.389 57.070 54.840 -0.264 0.000 0.746 342 L CB -1.347 40.479 42.059 -0.389 0.000 0.890 342 L HN 0.359 nan 8.230 nan 0.000 0.432 343 S N -1.891 113.763 115.700 -0.076 0.000 2.378 343 S HA -0.327 4.143 4.470 -0.001 0.000 0.229 343 S C 1.918 176.563 174.600 0.074 0.000 1.052 343 S CA 2.198 60.404 58.200 0.009 0.000 1.084 343 S CB -1.741 61.494 63.200 0.059 0.000 0.950 343 S HN 0.594 nan 8.310 nan 0.000 0.440 344 T N 2.373 116.976 114.554 0.083 0.000 2.803 344 T HA 0.061 4.410 4.350 -0.001 0.000 0.269 344 T C 1.606 176.341 174.700 0.058 0.000 1.052 344 T CA 1.278 63.492 62.100 0.189 0.000 1.136 344 T CB -0.462 68.465 68.868 0.098 0.000 0.864 344 T HN 0.162 nan 8.240 nan 0.000 0.467 345 L N 0.828 121.956 121.223 -0.158 0.000 2.093 345 L HA 0.071 4.410 4.340 -0.001 0.000 0.208 345 L C 2.464 179.153 176.870 -0.300 0.000 1.085 345 L CA 1.526 56.109 54.840 -0.428 0.000 0.755 345 L CB -0.709 40.786 42.059 -0.940 0.000 0.904 345 L HN 0.164 nan 8.230 nan 0.000 0.435 346 R N -2.153 118.262 120.500 -0.141 0.000 2.062 346 R HA -0.132 4.207 4.340 -0.001 0.000 0.229 346 R C 2.289 178.594 176.300 0.009 0.000 1.128 346 R CA 1.265 57.360 56.100 -0.007 0.000 0.960 346 R CB -0.465 29.825 30.300 -0.017 0.000 0.855 346 R HN 0.283 nan 8.270 nan 0.000 0.432 347 Y N 0.399 120.696 120.300 -0.005 0.000 2.352 347 Y HA -0.178 4.371 4.550 -0.001 0.000 0.292 347 Y C 2.381 178.237 175.900 -0.073 0.000 1.136 347 Y CA 0.599 58.654 58.100 -0.076 0.000 1.227 347 Y CB 0.135 38.482 38.460 -0.188 0.000 0.991 347 Y HN 0.174 nan 8.280 nan 0.000 0.545 348 A N -0.418 122.516 122.820 0.190 0.000 1.929 348 A HA -0.187 4.133 4.320 -0.001 0.000 0.216 348 A C 1.747 179.483 177.584 0.253 0.000 1.176 348 A CA 1.673 53.862 52.037 0.253 0.000 0.628 348 A CB -0.623 18.570 19.000 0.321 0.000 0.816 348 A HN 0.457 nan 8.150 nan 0.000 0.444 349 D N -0.055 120.436 120.400 0.150 0.000 2.092 349 D HA -0.188 4.451 4.640 -0.001 0.000 0.193 349 D C 2.194 178.453 176.300 -0.070 0.000 0.994 349 D CA 1.706 55.661 54.000 -0.074 0.000 0.828 349 D CB -0.143 40.706 40.800 0.083 0.000 0.963 349 D HN 0.468 nan 8.370 nan 0.000 0.450 350 R N 0.288 120.795 120.500 0.012 0.000 2.073 350 R HA -0.007 4.332 4.340 -0.001 0.000 0.234 350 R C 2.524 178.838 176.300 0.024 0.000 1.134 350 R CA 1.202 57.312 56.100 0.017 0.000 0.952 350 R CB -0.652 29.678 30.300 0.050 0.000 0.850 350 R HN 0.169 nan 8.270 nan 0.000 0.433 351 A N 2.017 124.871 122.820 0.056 0.000 2.009 351 A HA -0.253 4.066 4.320 -0.001 0.000 0.222 351 A C 1.994 179.593 177.584 0.025 0.000 1.175 351 A CA 1.658 53.729 52.037 0.057 0.000 0.651 351 A CB -0.479 18.568 19.000 0.078 0.000 0.815 351 A HN 0.259 nan 8.150 nan 0.000 0.459 352 K N -0.847 119.543 120.400 -0.016 0.000 2.152 352 K HA -0.216 4.103 4.320 -0.001 0.000 0.206 352 K C 2.305 178.886 176.600 -0.031 0.000 1.048 352 K CA 1.811 58.069 56.287 -0.049 0.000 0.933 352 K CB -0.163 32.235 32.500 -0.169 0.000 0.721 352 K HN 0.742 nan 8.250 nan 0.000 0.447 353 Q N 0.417 120.203 119.800 -0.024 0.000 2.020 353 Q HA 0.006 4.345 4.340 -0.001 0.000 0.198 353 Q C 0.783 176.788 176.000 0.008 0.000 0.974 353 Q CA 0.346 56.143 55.803 -0.010 0.000 0.829 353 Q CB -0.090 28.644 28.738 -0.008 0.000 0.894 353 Q HN 0.244 nan 8.270 nan 0.000 0.433 354 I N 2.342 122.925 120.570 0.023 0.000 3.089 354 I HA -0.204 3.965 4.170 -0.001 0.000 0.321 354 I C 0.437 176.572 176.117 0.030 0.000 1.222 354 I CA 0.774 62.095 61.300 0.034 0.000 1.452 354 I CB 0.135 38.166 38.000 0.051 0.000 1.321 354 I HN 0.152 nan 8.210 nan 0.000 0.539 355 R N 6.851 127.367 120.500 0.027 0.000 2.513 355 R HA 0.433 4.772 4.340 -0.001 0.000 0.301 355 R C -0.990 175.323 176.300 0.022 0.000 0.968 355 R CA -0.624 55.488 56.100 0.020 0.000 0.872 355 R CB 1.137 31.443 30.300 0.010 0.000 1.177 355 R HN 0.692 nan 8.270 nan 0.000 0.444 356 N N 0.000 118.711 118.700 0.019 0.000 1.763 356 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 356 N CA 0.000 53.060 53.050 0.017 0.000 0.885 356 N CB 0.000 38.503 38.487 0.026 0.000 1.341 356 N HN 0.000 nan 8.380 nan 0.000 0.667