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 1mq2_1_A DATA FIRST_RESID 10 DATA SEQUENCE TLNGGITDML TELANFEKNV SQAIHKYNAY RKAASVIAKY PHKIKSGAEA DATA SEQUENCE KKLPGVGTKI AEKIDEFLAT GKLRKLEKIR QDDTSSSINF LTRVSGIGPS DATA SEQUENCE AARKFVDEGI KTLEDLRKNE DKLNHHQRIG LKYFGDFEKR IPREEMLQMQ DATA SEQUENCE DIVLNEVKKV DSEYIATVCG SFRRGAESSG DMDVLLTHPS FTSESTKQPK DATA SEQUENCE LLHQVVEQLQ KVHFITDTLS KGETKFMGVC QLPSKNDEKE YPHRRIDIRL DATA SEQUENCE IPKDQYYCGV LYFTGSDIFN KNMRAHALEK GFTINEYTIR PLGVTGVAGE DATA SEQUENCE PLPVDSEKDI FDYIQWKYRE PKDRSE 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.721 174.700 0.035 0.000 1.109 10 T CA 0.000 62.120 62.100 0.033 0.000 1.349 10 T CB 0.000 68.879 68.868 0.019 0.000 0.612 11 L N 1.465 122.708 121.223 0.032 0.000 1.971 11 L HA 0.216 4.565 4.340 0.015 0.000 0.208 11 L C 1.330 178.239 176.870 0.065 0.000 1.083 11 L CA 1.180 56.038 54.840 0.031 0.000 0.753 11 L CB -0.301 41.773 42.059 0.025 0.000 0.893 11 L HN 0.232 nan 8.230 nan 0.000 0.436 12 N N -0.315 118.432 118.700 0.077 0.000 2.235 12 N HA 0.099 4.848 4.740 0.015 0.000 0.231 12 N C 1.333 176.878 175.510 0.059 0.000 1.177 12 N CA 0.539 53.641 53.050 0.087 0.000 0.874 12 N CB 0.942 39.492 38.487 0.105 0.000 1.097 12 N HN 0.257 nan 8.380 nan 0.000 0.518 13 G N 0.581 109.416 108.800 0.059 0.000 2.432 13 G HA2 -0.166 3.803 3.960 0.015 0.000 0.219 13 G HA3 -0.166 3.803 3.960 0.015 0.000 0.219 13 G C 1.466 176.386 174.900 0.035 0.000 1.135 13 G CA 0.980 46.106 45.100 0.042 0.000 0.767 13 G HN 0.359 nan 8.290 nan 0.000 0.550 14 G N 0.834 109.689 108.800 0.093 0.000 2.422 14 G HA2 -0.090 3.879 3.960 0.015 0.000 0.218 14 G HA3 -0.090 3.879 3.960 0.015 0.000 0.218 14 G C 1.721 176.468 174.900 -0.255 0.000 1.140 14 G CA 0.665 45.849 45.100 0.141 0.000 0.775 14 G HN 0.450 nan 8.290 nan 0.000 0.545 15 I N 0.646 121.076 120.570 -0.233 0.000 2.277 15 I HA -0.105 4.074 4.170 0.015 0.000 0.243 15 I C 2.926 178.890 176.117 -0.254 0.000 1.094 15 I CA 1.245 62.301 61.300 -0.407 0.000 1.393 15 I CB -0.524 37.388 38.000 -0.148 0.000 1.078 15 I HN 0.050 nan 8.210 nan 0.000 0.417 16 T N 0.214 114.697 114.554 -0.119 0.000 2.720 16 T HA -0.186 4.172 4.350 0.015 0.000 0.268 16 T C 1.462 176.113 174.700 -0.082 0.000 1.037 16 T CA 1.612 63.670 62.100 -0.070 0.000 1.144 16 T CB -0.326 68.530 68.868 -0.021 0.000 0.864 16 T HN 0.266 nan 8.240 nan 0.000 0.444 17 D N 0.588 120.935 120.400 -0.089 0.000 2.178 17 D HA -0.026 4.623 4.640 0.015 0.000 0.201 17 D C 1.909 178.141 176.300 -0.114 0.000 0.980 17 D CA 0.662 54.620 54.000 -0.069 0.000 0.842 17 D CB -0.327 40.452 40.800 -0.036 0.000 0.948 17 D HN 0.349 nan 8.370 nan 0.000 0.472 18 M N -0.156 119.314 119.600 -0.217 0.000 2.099 18 M HA -0.108 4.381 4.480 0.015 0.000 0.262 18 M C 1.783 177.960 176.300 -0.205 0.000 1.067 18 M CA 1.251 56.398 55.300 -0.255 0.000 1.124 18 M CB 0.044 32.361 32.600 -0.472 0.000 1.353 18 M HN -0.036 nan 8.290 nan 0.000 0.410 19 L N -0.146 120.976 121.223 -0.168 0.000 2.093 19 L HA -0.159 4.190 4.340 0.015 0.000 0.208 19 L C 2.612 179.417 176.870 -0.108 0.000 1.085 19 L CA 1.763 56.536 54.840 -0.111 0.000 0.755 19 L CB -1.328 40.733 42.059 0.005 0.000 0.904 19 L HN 0.500 nan 8.230 nan 0.000 0.435 20 T N -3.427 111.088 114.554 -0.065 0.000 2.904 20 T HA -0.200 4.159 4.350 0.015 0.000 0.267 20 T C 1.650 176.349 174.700 -0.003 0.000 1.059 20 T CA 1.152 63.242 62.100 -0.016 0.000 1.137 20 T CB -0.116 68.754 68.868 0.004 0.000 0.879 20 T HN 0.357 nan 8.240 nan 0.000 0.467 21 E N 0.825 120.997 120.200 -0.047 0.000 2.072 21 E HA 0.026 4.385 4.350 0.015 0.000 0.190 21 E C 2.123 178.700 176.600 -0.037 0.000 0.982 21 E CA 0.569 56.956 56.400 -0.022 0.000 0.803 21 E CB -0.219 29.454 29.700 -0.046 0.000 0.755 21 E HN 0.503 nan 8.360 nan 0.000 0.453 22 L N 0.377 121.480 121.223 -0.200 0.000 2.191 22 L HA -0.133 4.216 4.340 0.015 0.000 0.212 22 L C 2.526 179.274 176.870 -0.204 0.000 1.103 22 L CA 0.808 55.439 54.840 -0.349 0.000 0.769 22 L CB -0.377 41.179 42.059 -0.838 0.000 0.908 22 L HN 0.210 nan 8.230 nan 0.000 0.438 23 A N 0.375 123.127 122.820 -0.112 0.000 1.855 23 A HA -0.197 4.132 4.320 0.015 0.000 0.215 23 A C 2.094 179.926 177.584 0.414 0.000 1.191 23 A CA 1.705 53.861 52.037 0.198 0.000 0.613 23 A CB -0.573 18.505 19.000 0.129 0.000 0.829 23 A HN 0.412 nan 8.150 nan 0.000 0.442 24 N N -0.922 117.954 118.700 0.294 0.000 2.149 24 N HA -0.171 4.578 4.740 0.015 0.000 0.188 24 N C 1.579 177.174 175.510 0.143 0.000 1.019 24 N CA 1.723 54.895 53.050 0.203 0.000 0.857 24 N CB -0.521 38.056 38.487 0.150 0.000 0.997 24 N HN 0.588 nan 8.380 nan 0.000 0.426 25 F N 2.356 122.326 119.950 0.033 0.000 2.095 25 F HA -0.180 4.356 4.527 0.014 0.000 0.298 25 F C 2.373 178.193 175.800 0.034 0.000 1.104 25 F CA 1.479 59.488 58.000 0.016 0.000 1.232 25 F CB -0.214 38.776 39.000 -0.017 0.000 0.987 25 F HN -0.103 nan 8.300 nan 0.000 0.475 26 E N 0.517 120.763 120.200 0.078 0.000 2.204 26 E HA -0.193 4.166 4.350 0.015 0.000 0.195 26 E C 2.143 178.705 176.600 -0.063 0.000 0.990 26 E CA 1.215 57.621 56.400 0.010 0.000 0.821 26 E CB -0.205 29.685 29.700 0.317 0.000 0.750 26 E HN 0.495 nan 8.360 nan 0.000 0.477 27 K N -0.280 120.087 120.400 -0.055 0.000 2.044 27 K HA -0.043 4.286 4.320 0.015 0.000 0.204 27 K C 1.493 177.969 176.600 -0.206 0.000 1.045 27 K CA 1.153 57.319 56.287 -0.202 0.000 0.951 27 K CB 0.107 32.297 32.500 -0.517 0.000 0.738 27 K HN 0.048 nan 8.250 nan 0.000 0.443 28 N N 0.250 118.841 118.700 -0.182 0.000 2.251 28 N HA -0.084 4.665 4.740 0.015 0.000 0.181 28 N C 1.853 177.257 175.510 -0.176 0.000 1.019 28 N CA 0.976 53.937 53.050 -0.148 0.000 0.862 28 N CB -0.071 38.367 38.487 -0.082 0.000 0.992 28 N HN 0.002 nan 8.380 nan 0.000 0.429 29 V N 0.676 120.413 119.914 -0.295 0.000 2.326 29 V HA -0.015 4.114 4.120 0.015 0.000 0.237 29 V C 2.010 177.896 176.094 -0.347 0.000 1.044 29 V CA 1.328 63.415 62.300 -0.355 0.000 1.035 29 V CB -0.724 30.745 31.823 -0.589 0.000 0.675 29 V HN 0.180 nan 8.190 nan 0.000 0.470 30 S N -1.121 114.281 115.700 -0.497 0.000 2.481 30 S HA -0.093 4.386 4.470 0.015 0.000 0.231 30 S C 0.805 175.309 174.600 -0.160 0.000 0.996 30 S CA 0.335 58.367 58.200 -0.280 0.000 0.942 30 S CB -0.291 62.759 63.200 -0.250 0.000 0.768 30 S HN 0.653 nan 8.310 nan 0.000 0.520 31 Q N -0.786 118.911 119.800 -0.171 0.000 2.468 31 Q HA -0.210 4.139 4.340 0.015 0.000 0.289 31 Q C -0.215 175.728 176.000 -0.094 0.000 1.299 31 Q CA 0.470 56.197 55.803 -0.127 0.000 0.838 31 Q CB -1.789 26.884 28.738 -0.109 0.000 1.195 31 Q HN 0.539 nan 8.270 nan 0.000 0.456 32 A N 0.511 123.293 122.820 -0.063 0.000 2.801 32 A HA 0.432 4.761 4.320 0.015 0.000 0.344 32 A C 0.653 178.248 177.584 0.019 0.000 1.322 32 A CA -0.386 51.643 52.037 -0.013 0.000 0.913 32 A CB 0.203 19.235 19.000 0.054 0.000 1.140 32 A HN 0.392 nan 8.150 nan 0.000 0.487 33 I N 1.047 121.565 120.570 -0.086 0.000 2.423 33 I HA -0.222 3.957 4.170 0.015 0.000 0.254 33 I C 1.909 178.086 176.117 0.099 0.000 1.151 33 I CA 1.829 63.112 61.300 -0.028 0.000 1.421 33 I CB -0.163 37.741 38.000 -0.160 0.000 1.079 33 I HN 0.707 nan 8.210 nan 0.000 0.431 34 H N 0.665 119.805 119.070 0.118 0.000 2.395 34 H HA -0.003 4.562 4.556 0.014 0.000 0.299 34 H C 2.077 177.453 175.328 0.080 0.000 1.070 34 H CA 1.189 57.288 56.048 0.085 0.000 1.356 34 H CB -0.223 29.567 29.762 0.047 0.000 1.401 34 H HN 0.386 nan 8.280 nan 0.000 0.524 35 K N 0.092 120.624 120.400 0.219 0.000 2.296 35 K HA -0.093 4.236 4.320 0.015 0.000 0.200 35 K C 1.950 178.712 176.600 0.271 0.000 1.048 35 K CA 0.391 56.778 56.287 0.167 0.000 0.966 35 K CB 0.058 32.675 32.500 0.194 0.000 0.754 35 K HN 0.243 nan 8.250 nan 0.000 0.466 36 Y N 2.532 122.937 120.300 0.174 0.000 2.133 36 Y HA -0.146 4.413 4.550 0.014 0.000 0.287 36 Y C 1.723 177.718 175.900 0.158 0.000 1.134 36 Y CA 1.425 59.636 58.100 0.184 0.000 1.133 36 Y CB -0.322 38.194 38.460 0.093 0.000 0.987 36 Y HN 0.009 nan 8.280 nan 0.000 0.502 37 N N 0.955 119.628 118.700 -0.044 0.000 2.149 37 N HA -0.196 4.552 4.740 0.015 0.000 0.188 37 N C 1.996 177.440 175.510 -0.111 0.000 1.019 37 N CA 1.467 54.426 53.050 -0.151 0.000 0.857 37 N CB -0.716 37.809 38.487 0.062 0.000 0.997 37 N HN 0.572 nan 8.380 nan 0.000 0.426 38 A N 0.649 123.440 122.820 -0.049 0.000 1.858 38 A HA -0.161 4.167 4.320 0.015 0.000 0.216 38 A C 1.942 179.454 177.584 -0.119 0.000 1.190 38 A CA 1.162 53.136 52.037 -0.105 0.000 0.617 38 A CB -1.018 17.882 19.000 -0.166 0.000 0.827 38 A HN 0.255 nan 8.150 nan 0.000 0.443 39 Y N -0.491 119.770 120.300 -0.065 0.000 2.274 39 Y HA -0.121 4.437 4.550 0.014 0.000 0.290 39 Y C 2.580 178.409 175.900 -0.119 0.000 1.145 39 Y CA 1.620 59.680 58.100 -0.067 0.000 1.203 39 Y CB -0.307 38.140 38.460 -0.021 0.000 0.984 39 Y HN 0.304 nan 8.280 nan 0.000 0.533 40 R N 0.621 121.082 120.500 -0.065 0.000 2.075 40 R HA -0.159 4.190 4.340 0.015 0.000 0.232 40 R C 2.344 178.595 176.300 -0.082 0.000 1.126 40 R CA 1.522 57.530 56.100 -0.153 0.000 0.963 40 R CB -0.136 29.927 30.300 -0.396 0.000 0.858 40 R HN 0.225 nan 8.270 nan 0.000 0.435 41 K N -0.096 120.258 120.400 -0.078 0.000 2.097 41 K HA -0.079 4.249 4.320 0.015 0.000 0.205 41 K C 1.842 178.423 176.600 -0.032 0.000 1.050 41 K CA 1.272 57.530 56.287 -0.048 0.000 0.938 41 K CB -0.086 32.384 32.500 -0.049 0.000 0.718 41 K HN 0.219 nan 8.250 nan 0.000 0.442 42 A N 1.000 123.803 122.820 -0.028 0.000 1.933 42 A HA -0.071 4.257 4.320 0.015 0.000 0.218 42 A C 2.257 179.837 177.584 -0.007 0.000 1.175 42 A CA 1.755 53.781 52.037 -0.019 0.000 0.628 42 A CB -0.628 18.370 19.000 -0.005 0.000 0.814 42 A HN 0.468 nan 8.150 nan 0.000 0.444 43 A N -0.862 121.960 122.820 0.002 0.000 2.067 43 A HA 0.086 4.415 4.320 0.015 0.000 0.217 43 A C 2.345 179.930 177.584 0.002 0.000 1.156 43 A CA 1.619 53.655 52.037 -0.001 0.000 0.683 43 A CB -0.511 18.487 19.000 -0.003 0.000 0.808 43 A HN 0.429 nan 8.150 nan 0.000 0.455 44 S N -0.055 115.644 115.700 -0.002 0.000 2.338 44 S HA -0.142 4.337 4.470 0.015 0.000 0.218 44 S C 2.077 176.689 174.600 0.020 0.000 1.032 44 S CA 1.631 59.835 58.200 0.007 0.000 0.999 44 S CB -0.819 62.381 63.200 -0.000 0.000 0.905 44 S HN 0.864 nan 8.310 nan 0.000 0.439 45 V N 0.700 120.622 119.914 0.013 0.000 2.594 45 V HA -0.085 4.044 4.120 0.015 0.000 0.253 45 V C 1.839 177.960 176.094 0.045 0.000 1.069 45 V CA 1.506 63.821 62.300 0.025 0.000 1.082 45 V CB -0.984 30.840 31.823 0.002 0.000 0.680 45 V HN 0.447 nan 8.190 nan 0.000 0.469 46 I N 1.069 121.653 120.570 0.024 0.000 2.353 46 I HA -0.026 4.153 4.170 0.015 0.000 0.248 46 I C 2.765 178.944 176.117 0.103 0.000 1.119 46 I CA 1.299 62.624 61.300 0.042 0.000 1.417 46 I CB -0.516 37.484 38.000 0.001 0.000 1.078 46 I HN 0.375 nan 8.210 nan 0.000 0.421 47 A N 0.220 123.081 122.820 0.068 0.000 2.248 47 A HA -0.079 4.250 4.320 0.015 0.000 0.210 47 A C 1.707 179.337 177.584 0.077 0.000 1.174 47 A CA 1.072 53.148 52.037 0.065 0.000 0.750 47 A CB -0.160 18.863 19.000 0.039 0.000 0.780 47 A HN 0.192 nan 8.150 nan 0.000 0.478 48 K N -1.515 118.946 120.400 0.101 0.000 2.387 48 K HA 0.158 4.487 4.320 0.015 0.000 0.203 48 K C -0.867 175.822 176.600 0.147 0.000 1.030 48 K CA -0.239 56.105 56.287 0.096 0.000 1.099 48 K CB -0.026 32.521 32.500 0.077 0.000 0.863 48 K HN 0.449 nan 8.250 nan 0.000 0.529 49 Y N 4.756 125.076 120.300 0.032 0.000 2.404 49 Y HA 0.192 4.750 4.550 0.014 0.000 0.344 49 Y C -1.904 174.034 175.900 0.063 0.000 0.970 49 Y CA -2.717 55.411 58.100 0.047 0.000 1.180 49 Y CB 1.023 39.516 38.460 0.055 0.000 1.138 49 Y HN -0.061 nan 8.280 nan 0.000 0.510 50 P HA 0.075 nan 4.420 nan 0.000 0.225 50 P C -0.957 176.236 177.300 -0.179 0.000 1.768 50 P CA 0.862 63.867 63.100 -0.158 0.000 0.943 50 P CB -0.195 31.431 31.700 -0.125 0.000 1.936 51 H N 0.138 119.032 119.070 -0.293 0.000 3.043 51 H HA 0.193 4.758 4.556 0.014 0.000 0.317 51 H C -1.066 174.318 175.328 0.094 0.000 1.321 51 H CA -0.611 55.339 56.048 -0.164 0.000 1.243 51 H CB 1.796 31.360 29.762 -0.331 0.000 1.924 51 H HN -0.065 nan 8.280 nan 0.000 0.527 52 K N 4.351 124.468 120.400 -0.472 0.000 2.338 52 K HA 0.242 4.571 4.320 0.015 0.000 0.290 52 K C 0.285 176.919 176.600 0.056 0.000 1.069 52 K CA -0.299 55.890 56.287 -0.164 0.000 0.941 52 K CB 0.510 32.883 32.500 -0.213 0.000 1.023 52 K HN 0.290 nan 8.250 nan 0.000 0.477 53 I N 4.639 125.341 120.570 0.221 0.000 2.576 53 I HA -0.098 4.081 4.170 0.015 0.000 0.288 53 I C 1.144 177.350 176.117 0.148 0.000 1.126 53 I CA 0.475 61.909 61.300 0.223 0.000 1.362 53 I CB 0.124 38.194 38.000 0.116 0.000 1.419 53 I HN 0.483 nan 8.210 nan 0.000 0.533 54 K N 4.015 124.512 120.400 0.161 0.000 2.426 54 K HA 0.065 4.394 4.320 0.015 0.000 0.193 54 K C 0.250 176.901 176.600 0.085 0.000 1.028 54 K CA 0.212 56.565 56.287 0.109 0.000 1.047 54 K CB 0.137 32.709 32.500 0.119 0.000 0.821 54 K HN 0.780 nan 8.250 nan 0.000 0.513 55 S N -2.735 113.014 115.700 0.083 0.000 2.567 55 S HA 0.312 4.791 4.470 0.015 0.000 0.270 55 S C 0.750 175.376 174.600 0.044 0.000 1.152 55 S CA -0.676 57.559 58.200 0.059 0.000 0.835 55 S CB 1.184 64.413 63.200 0.049 0.000 1.115 55 S HN 0.040 nan 8.310 nan 0.000 0.459 56 G N 0.674 109.496 108.800 0.038 0.000 2.422 56 G HA2 0.142 4.111 3.960 0.015 0.000 0.218 56 G HA3 0.142 4.111 3.960 0.015 0.000 0.218 56 G C 1.401 176.303 174.900 0.003 0.000 1.140 56 G CA 0.858 45.970 45.100 0.021 0.000 0.775 56 G HN 1.336 nan 8.290 nan 0.000 0.545 57 A N 0.643 123.468 122.820 0.009 0.000 1.972 57 A HA -0.019 4.310 4.320 0.015 0.000 0.219 57 A C 2.114 179.693 177.584 -0.009 0.000 1.169 57 A CA 1.917 53.955 52.037 0.001 0.000 0.635 57 A CB -0.336 18.669 19.000 0.009 0.000 0.810 57 A HN 0.489 nan 8.150 nan 0.000 0.446 58 E N -0.222 119.975 120.200 -0.005 0.000 2.107 58 E HA -0.043 4.316 4.350 0.015 0.000 0.191 58 E C 2.016 178.558 176.600 -0.095 0.000 0.982 58 E CA 0.826 57.215 56.400 -0.019 0.000 0.809 58 E CB -0.184 29.534 29.700 0.030 0.000 0.756 58 E HN 0.536 nan 8.360 nan 0.000 0.459 59 A N 1.355 124.116 122.820 -0.099 0.000 1.970 59 A HA -0.104 4.225 4.320 0.015 0.000 0.216 59 A C 2.062 179.578 177.584 -0.113 0.000 1.170 59 A CA 1.153 53.098 52.037 -0.154 0.000 0.645 59 A CB -0.327 18.610 19.000 -0.104 0.000 0.816 59 A HN 0.154 nan 8.150 nan 0.000 0.447 60 K N 0.392 120.752 120.400 -0.067 0.000 2.211 60 K HA -0.161 4.168 4.320 0.015 0.000 0.204 60 K C 1.675 178.244 176.600 -0.052 0.000 1.047 60 K CA 1.480 57.736 56.287 -0.050 0.000 0.935 60 K CB -0.137 32.345 32.500 -0.031 0.000 0.728 60 K HN 0.481 nan 8.250 nan 0.000 0.452 61 K N 0.411 120.776 120.400 -0.058 0.000 2.147 61 K HA -0.071 4.258 4.320 0.015 0.000 0.205 61 K C 0.547 177.118 176.600 -0.048 0.000 1.049 61 K CA 0.612 56.873 56.287 -0.044 0.000 0.936 61 K CB -0.172 32.306 32.500 -0.037 0.000 0.722 61 K HN 0.154 nan 8.250 nan 0.000 0.446 62 L N 3.527 124.701 121.223 -0.081 0.000 2.416 62 L HA 0.107 4.455 4.340 0.015 0.000 0.272 62 L C -2.004 174.838 176.870 -0.047 0.000 1.161 62 L CA -2.010 52.789 54.840 -0.069 0.000 0.845 62 L CB 0.039 42.027 42.059 -0.118 0.000 1.119 62 L HN -0.032 nan 8.230 nan 0.000 0.464 63 P HA 0.069 nan 4.420 nan 0.000 0.271 63 P C 0.628 177.910 177.300 -0.031 0.000 1.233 63 P CA 0.473 63.559 63.100 -0.024 0.000 0.764 63 P CB 1.174 32.867 31.700 -0.011 0.000 0.825 64 G N 1.957 110.733 108.800 -0.039 0.000 2.231 64 G HA2 -0.155 3.814 3.960 0.015 0.000 0.206 64 G HA3 -0.155 3.814 3.960 0.015 0.000 0.206 64 G C -0.293 174.569 174.900 -0.063 0.000 0.996 64 G CA -0.289 44.782 45.100 -0.049 0.000 0.645 64 G HN 0.511 nan 8.290 nan 0.000 0.498 65 V N 1.542 121.421 119.914 -0.058 0.000 2.384 65 V HA 0.778 4.906 4.120 0.015 0.000 0.287 65 V C 0.993 177.055 176.094 -0.054 0.000 1.020 65 V CA 0.210 62.474 62.300 -0.060 0.000 0.850 65 V CB 1.083 32.870 31.823 -0.061 0.000 0.987 65 V HN 0.671 nan 8.190 nan 0.000 0.436 66 G N 2.794 111.559 108.800 -0.057 0.000 2.857 66 G HA2 0.391 4.360 3.960 0.015 0.000 0.217 66 G HA3 0.391 4.360 3.960 0.015 0.000 0.217 66 G C 0.873 175.754 174.900 -0.031 0.000 1.357 66 G CA 0.345 45.417 45.100 -0.046 0.000 1.033 66 G HN 0.509 nan 8.290 nan 0.000 0.571 67 T N 0.633 115.173 114.554 -0.024 0.000 2.737 67 T HA -0.052 4.307 4.350 0.015 0.000 0.265 67 T C 2.439 177.138 174.700 -0.002 0.000 1.038 67 T CA 1.088 63.182 62.100 -0.011 0.000 1.144 67 T CB -0.115 68.749 68.868 -0.007 0.000 0.866 67 T HN 0.215 nan 8.240 nan 0.000 0.434 68 K N 1.228 121.624 120.400 -0.006 0.000 2.020 68 K HA 0.013 4.342 4.320 0.015 0.000 0.212 68 K C 2.206 178.824 176.600 0.029 0.000 1.050 68 K CA 1.233 57.527 56.287 0.011 0.000 0.929 68 K CB -0.763 31.738 32.500 0.002 0.000 0.714 68 K HN 0.398 nan 8.250 nan 0.000 0.443 69 I N 0.856 121.434 120.570 0.013 0.000 2.493 69 I HA -0.203 3.976 4.170 0.015 0.000 0.254 69 I C 2.368 178.501 176.117 0.027 0.000 1.160 69 I CA 0.729 62.053 61.300 0.039 0.000 1.445 69 I CB -0.308 37.699 38.000 0.013 0.000 1.086 69 I HN 0.054 nan 8.210 nan 0.000 0.433 70 A N 0.729 123.556 122.820 0.011 0.000 1.898 70 A HA -0.183 4.146 4.320 0.015 0.000 0.216 70 A C 2.206 179.807 177.584 0.028 0.000 1.181 70 A CA 1.380 53.425 52.037 0.012 0.000 0.620 70 A CB -0.433 18.568 19.000 0.001 0.000 0.819 70 A HN 0.405 nan 8.150 nan 0.000 0.442 71 E N 0.042 120.260 120.200 0.030 0.000 2.106 71 E HA -0.185 4.174 4.350 0.015 0.000 0.192 71 E C 2.001 178.632 176.600 0.051 0.000 0.984 71 E CA 1.285 57.707 56.400 0.037 0.000 0.806 71 E CB -0.169 29.550 29.700 0.032 0.000 0.750 71 E HN 0.587 nan 8.360 nan 0.000 0.458 72 K N 0.634 121.069 120.400 0.057 0.000 2.057 72 K HA -0.121 4.208 4.320 0.015 0.000 0.207 72 K C 2.141 178.799 176.600 0.097 0.000 1.049 72 K CA 1.081 57.409 56.287 0.068 0.000 0.931 72 K CB -0.130 32.409 32.500 0.064 0.000 0.714 72 K HN 0.144 nan 8.250 nan 0.000 0.440 73 I N 1.534 122.156 120.570 0.086 0.000 2.394 73 I HA -0.256 3.922 4.170 0.015 0.000 0.251 73 I C 1.558 177.766 176.117 0.153 0.000 1.136 73 I CA 1.044 62.423 61.300 0.132 0.000 1.425 73 I CB -0.356 37.693 38.000 0.083 0.000 1.079 73 I HN 0.153 nan 8.210 nan 0.000 0.425 74 D N 0.718 121.175 120.400 0.095 0.000 2.117 74 D HA -0.242 4.407 4.640 0.015 0.000 0.197 74 D C 1.993 178.335 176.300 0.071 0.000 0.987 74 D CA 1.351 55.393 54.000 0.071 0.000 0.829 74 D CB -0.188 40.641 40.800 0.048 0.000 0.961 74 D HN 0.461 nan 8.370 nan 0.000 0.460 75 E N -0.503 119.748 120.200 0.086 0.000 2.072 75 E HA -0.149 4.210 4.350 0.015 0.000 0.190 75 E C 1.974 178.631 176.600 0.095 0.000 0.982 75 E CA 0.266 56.710 56.400 0.074 0.000 0.803 75 E CB -0.168 29.576 29.700 0.072 0.000 0.755 75 E HN 0.146 nan 8.360 nan 0.000 0.453 76 F N 1.221 121.173 119.950 0.002 0.000 2.171 76 F HA -0.131 4.405 4.527 0.016 0.000 0.300 76 F C 1.683 177.485 175.800 0.003 0.000 1.090 76 F CA 1.323 59.324 58.000 0.001 0.000 1.293 76 F CB 0.026 39.028 39.000 0.003 0.000 1.013 76 F HN 0.020 nan 8.300 nan 0.000 0.486 77 L N -0.886 120.312 121.223 -0.041 0.000 2.162 77 L HA 0.036 4.385 4.340 0.015 0.000 0.205 77 L C 2.670 179.473 176.870 -0.112 0.000 1.086 77 L CA 0.811 55.578 54.840 -0.122 0.000 0.778 77 L CB -1.096 40.972 42.059 0.015 0.000 0.928 77 L HN 0.165 nan 8.230 nan 0.000 0.446 78 A N 0.528 123.315 122.820 -0.055 0.000 1.855 78 A HA -0.150 4.179 4.320 0.015 0.000 0.213 78 A C 2.428 179.975 177.584 -0.061 0.000 1.195 78 A CA 2.022 54.033 52.037 -0.043 0.000 0.610 78 A CB -0.817 18.176 19.000 -0.012 0.000 0.837 78 A HN 0.444 nan 8.150 nan 0.000 0.444 79 T N -4.840 109.677 114.554 -0.061 0.000 3.009 79 T HA 0.389 4.748 4.350 0.015 0.000 0.258 79 T C 1.461 176.100 174.700 -0.103 0.000 1.063 79 T CA 1.440 63.504 62.100 -0.060 0.000 1.139 79 T CB 0.142 68.994 68.868 -0.028 0.000 0.890 79 T HN 1.706 nan 8.240 nan 0.000 0.471 80 G N 1.672 110.359 108.800 -0.189 0.000 2.192 80 G HA2 -0.088 3.881 3.960 0.015 0.000 0.193 80 G HA3 -0.088 3.881 3.960 0.015 0.000 0.193 80 G C -0.060 174.674 174.900 -0.277 0.000 0.999 80 G CA 0.153 45.084 45.100 -0.282 0.000 0.659 80 G HN 0.999 nan 8.290 nan 0.000 0.503 81 K N -1.840 118.489 120.400 -0.118 0.000 2.770 81 K HA 0.716 5.045 4.320 0.015 0.000 0.289 81 K C -1.943 174.767 176.600 0.183 0.000 1.051 81 K CA -1.206 55.153 56.287 0.119 0.000 0.814 81 K CB 0.722 33.266 32.500 0.072 0.000 1.512 81 K HN 0.490 nan 8.250 nan 0.000 0.368 82 L N 1.993 123.324 121.223 0.180 0.000 2.287 82 L HA 0.462 4.811 4.340 0.015 0.000 0.287 82 L C 1.413 178.305 176.870 0.037 0.000 1.022 82 L CA -0.315 54.586 54.840 0.102 0.000 0.814 82 L CB 1.490 43.587 42.059 0.062 0.000 1.217 82 L HN 0.807 nan 8.230 nan 0.000 0.420 83 R N 2.626 123.141 120.500 0.024 0.000 2.081 83 R HA -0.153 4.196 4.340 0.015 0.000 0.235 83 R C 1.730 178.020 176.300 -0.017 0.000 1.131 83 R CA 1.911 58.014 56.100 0.005 0.000 0.960 83 R CB 0.126 30.430 30.300 0.007 0.000 0.856 83 R HN 0.709 nan 8.270 nan 0.000 0.436 84 K N 0.049 120.431 120.400 -0.030 0.000 2.217 84 K HA -0.114 4.215 4.320 0.015 0.000 0.202 84 K C 1.921 178.450 176.600 -0.118 0.000 1.051 84 K CA 0.716 56.964 56.287 -0.065 0.000 0.952 84 K CB 0.012 32.472 32.500 -0.066 0.000 0.736 84 K HN 0.116 nan 8.250 nan 0.000 0.453 85 L N 1.432 122.590 121.223 -0.108 0.000 2.156 85 L HA -0.060 4.289 4.340 0.015 0.000 0.208 85 L C 1.826 178.643 176.870 -0.089 0.000 1.095 85 L CA 1.662 56.419 54.840 -0.138 0.000 0.770 85 L CB -0.186 41.810 42.059 -0.105 0.000 0.914 85 L HN 0.129 nan 8.230 nan 0.000 0.439 86 E N -0.169 120.003 120.200 -0.046 0.000 2.106 86 E HA -0.241 4.118 4.350 0.015 0.000 0.192 86 E C 2.089 178.672 176.600 -0.027 0.000 0.984 86 E CA 0.868 57.254 56.400 -0.024 0.000 0.806 86 E CB -0.075 29.621 29.700 -0.007 0.000 0.750 86 E HN 0.321 nan 8.360 nan 0.000 0.458 87 K N 1.315 121.693 120.400 -0.037 0.000 2.148 87 K HA -0.036 4.293 4.320 0.015 0.000 0.204 87 K C 1.970 178.554 176.600 -0.026 0.000 1.050 87 K CA 0.771 57.042 56.287 -0.026 0.000 0.942 87 K CB -0.338 32.146 32.500 -0.026 0.000 0.724 87 K HN 0.079 nan 8.250 nan 0.000 0.446 88 I N 0.245 120.775 120.570 -0.067 0.000 2.252 88 I HA -0.244 3.935 4.170 0.015 0.000 0.245 88 I C 2.243 178.361 176.117 0.002 0.000 1.102 88 I CA 1.171 62.438 61.300 -0.055 0.000 1.385 88 I CB -0.239 37.633 38.000 -0.213 0.000 1.064 88 I HN 0.134 nan 8.210 nan 0.000 0.414 89 R N 0.942 121.435 120.500 -0.012 0.000 2.081 89 R HA -0.217 4.132 4.340 0.015 0.000 0.235 89 R C 2.340 178.648 176.300 0.015 0.000 1.131 89 R CA 1.754 57.860 56.100 0.009 0.000 0.960 89 R CB -0.434 29.867 30.300 0.002 0.000 0.856 89 R HN 0.582 nan 8.270 nan 0.000 0.436 90 Q N 1.108 120.913 119.800 0.008 0.000 2.230 90 Q HA -0.082 4.267 4.340 0.015 0.000 0.202 90 Q C -0.072 175.938 176.000 0.017 0.000 0.963 90 Q CA 0.930 56.738 55.803 0.009 0.000 0.866 90 Q CB -0.161 28.580 28.738 0.005 0.000 0.931 90 Q HN 0.120 nan 8.270 nan 0.000 0.452 91 D N 1.375 121.791 120.400 0.027 0.000 2.346 91 D HA -0.052 4.597 4.640 0.015 0.000 0.267 91 D C 0.272 176.599 176.300 0.045 0.000 1.320 91 D CA 0.095 54.119 54.000 0.040 0.000 0.951 91 D CB 0.636 41.471 40.800 0.058 0.000 1.079 91 D HN 0.262 nan 8.370 nan 0.000 0.509 92 D N 1.919 122.339 120.400 0.033 0.000 2.133 92 D HA -0.202 4.447 4.640 0.015 0.000 0.195 92 D C 1.421 177.749 176.300 0.046 0.000 0.997 92 D CA 1.614 55.632 54.000 0.030 0.000 0.840 92 D CB 0.359 41.170 40.800 0.018 0.000 0.947 92 D HN 0.435 nan 8.370 nan 0.000 0.452 93 T N -1.122 113.463 114.554 0.051 0.000 2.708 93 T HA -0.176 4.183 4.350 0.015 0.000 0.266 93 T C 2.144 176.889 174.700 0.075 0.000 1.037 93 T CA 1.789 63.923 62.100 0.058 0.000 1.146 93 T CB -0.546 68.353 68.868 0.052 0.000 0.865 93 T HN 0.306 nan 8.240 nan 0.000 0.435 94 S N 2.234 117.989 115.700 0.093 0.000 2.371 94 S HA -0.102 4.377 4.470 0.015 0.000 0.224 94 S C 2.364 177.044 174.600 0.134 0.000 1.029 94 S CA 1.245 59.520 58.200 0.125 0.000 0.978 94 S CB -0.758 62.561 63.200 0.199 0.000 0.833 94 S HN 0.599 nan 8.310 nan 0.000 0.466 95 S N 2.645 118.415 115.700 0.117 0.000 2.419 95 S HA -0.120 4.359 4.470 0.015 0.000 0.233 95 S C 2.077 176.757 174.600 0.133 0.000 1.016 95 S CA 1.252 59.521 58.200 0.115 0.000 0.974 95 S CB -1.010 62.234 63.200 0.073 0.000 0.786 95 S HN 0.808 nan 8.310 nan 0.000 0.492 96 S N 2.006 117.777 115.700 0.119 0.000 2.395 96 S HA 0.143 4.622 4.470 0.015 0.000 0.225 96 S C 1.854 176.573 174.600 0.198 0.000 1.027 96 S CA 0.591 58.883 58.200 0.155 0.000 0.965 96 S CB -0.843 62.419 63.200 0.104 0.000 0.812 96 S HN 0.539 nan 8.310 nan 0.000 0.482 97 I N 2.567 123.221 120.570 0.139 0.000 2.226 97 I HA -0.167 4.012 4.170 0.015 0.000 0.245 97 I C 2.716 178.898 176.117 0.108 0.000 1.100 97 I CA 1.653 63.019 61.300 0.110 0.000 1.374 97 I CB -0.626 37.409 38.000 0.059 0.000 1.057 97 I HN 0.378 nan 8.210 nan 0.000 0.413 98 N N 0.715 119.490 118.700 0.125 0.000 2.223 98 N HA -0.243 4.506 4.740 0.015 0.000 0.185 98 N C 1.790 177.401 175.510 0.168 0.000 1.016 98 N CA 1.078 54.201 53.050 0.122 0.000 0.863 98 N CB -0.133 38.442 38.487 0.146 0.000 0.983 98 N HN 0.255 nan 8.380 nan 0.000 0.429 99 F N 0.942 120.939 119.950 0.078 0.000 2.098 99 F HA 0.045 4.581 4.527 0.015 0.000 0.294 99 F C 1.730 177.602 175.800 0.122 0.000 1.107 99 F CA 1.147 59.208 58.000 0.101 0.000 1.234 99 F CB -0.559 38.486 39.000 0.074 0.000 1.002 99 F HN 0.012 nan 8.300 nan 0.000 0.472 100 L N 0.302 121.494 121.223 -0.053 0.000 2.129 100 L HA -0.273 4.076 4.340 0.015 0.000 0.212 100 L C 2.481 179.299 176.870 -0.086 0.000 1.087 100 L CA 1.957 56.720 54.840 -0.128 0.000 0.757 100 L CB -1.440 40.668 42.059 0.080 0.000 0.896 100 L HN 0.394 nan 8.230 nan 0.000 0.434 101 T N -3.200 111.335 114.554 -0.032 0.000 2.962 101 T HA -0.166 4.193 4.350 0.015 0.000 0.270 101 T C 1.865 176.544 174.700 -0.036 0.000 1.088 101 T CA 0.637 62.724 62.100 -0.023 0.000 1.127 101 T CB -0.285 68.568 68.868 -0.025 0.000 0.883 101 T HN 0.313 nan 8.240 nan 0.000 0.493 102 R N 0.845 121.304 120.500 -0.068 0.000 2.152 102 R HA 0.072 4.421 4.340 0.015 0.000 0.232 102 R C 0.393 176.683 176.300 -0.016 0.000 1.117 102 R CA 0.395 56.461 56.100 -0.055 0.000 0.981 102 R CB -0.536 29.724 30.300 -0.066 0.000 0.870 102 R HN 0.330 nan 8.270 nan 0.000 0.451 103 V N 1.699 121.638 119.914 0.042 0.000 2.479 103 V HA -0.031 4.098 4.120 0.015 0.000 0.281 103 V C 0.582 176.749 176.094 0.122 0.000 1.031 103 V CA -0.112 62.272 62.300 0.139 0.000 1.038 103 V CB 1.414 33.295 31.823 0.097 0.000 0.981 103 V HN 0.130 nan 8.190 nan 0.000 0.478 104 S N 4.320 120.140 115.700 0.199 0.000 2.507 104 S HA 0.424 4.903 4.470 0.015 0.000 0.299 104 S C 1.145 175.919 174.600 0.289 0.000 1.214 104 S CA 0.721 59.060 58.200 0.230 0.000 1.137 104 S CB -0.526 62.863 63.200 0.315 0.000 1.009 104 S HN 1.416 nan 8.310 nan 0.000 0.512 105 G N 4.696 113.542 108.800 0.078 0.000 2.905 105 G HA2 -0.142 3.826 3.960 0.015 0.000 0.196 105 G HA3 -0.142 3.826 3.960 0.015 0.000 0.196 105 G C -0.255 174.611 174.900 -0.055 0.000 1.044 105 G CA -0.358 44.693 45.100 -0.082 0.000 0.778 105 G HN 0.651 nan 8.290 nan 0.000 0.474 106 I N 3.174 123.766 120.570 0.037 0.000 2.352 106 I HA 0.599 4.778 4.170 0.015 0.000 0.290 106 I C 1.188 177.302 176.117 -0.005 0.000 1.036 106 I CA 0.534 61.872 61.300 0.063 0.000 1.336 106 I CB 1.272 39.362 38.000 0.150 0.000 1.407 106 I HN 0.317 nan 8.210 nan 0.000 0.497 107 G N 6.995 115.769 108.800 -0.042 0.000 2.702 107 G HA2 0.439 4.408 3.960 0.015 0.000 0.254 107 G HA3 0.439 4.408 3.960 0.015 0.000 0.254 107 G C -1.829 173.032 174.900 -0.065 0.000 1.380 107 G CA -0.628 44.431 45.100 -0.069 0.000 1.042 107 G HN 0.441 nan 8.290 nan 0.000 0.557 108 P HA -0.057 nan 4.420 nan 0.000 0.223 108 P C 1.707 178.955 177.300 -0.087 0.000 1.151 108 P CA 1.409 64.456 63.100 -0.089 0.000 0.787 108 P CB 0.449 32.080 31.700 -0.114 0.000 0.788 109 S N -0.177 115.464 115.700 -0.098 0.000 2.371 109 S HA 0.054 4.533 4.470 0.015 0.000 0.221 109 S C 2.152 176.660 174.600 -0.154 0.000 1.036 109 S CA 0.941 59.074 58.200 -0.112 0.000 0.965 109 S CB -0.899 62.235 63.200 -0.111 0.000 0.845 109 S HN 0.093 nan 8.310 nan 0.000 0.475 110 A N 1.615 124.327 122.820 -0.180 0.000 1.902 110 A HA 0.186 4.515 4.320 0.015 0.000 0.217 110 A C 2.439 179.854 177.584 -0.282 0.000 1.181 110 A CA 1.877 53.710 52.037 -0.340 0.000 0.623 110 A CB -1.406 17.445 19.000 -0.249 0.000 0.818 110 A HN 0.750 nan 8.150 nan 0.000 0.443 111 A N -0.302 122.504 122.820 -0.023 0.000 1.940 111 A HA -0.214 4.115 4.320 0.015 0.000 0.219 111 A C 2.254 179.882 177.584 0.074 0.000 1.176 111 A CA 1.948 54.055 52.037 0.118 0.000 0.631 111 A CB -0.477 18.567 19.000 0.073 0.000 0.814 111 A HN 0.582 nan 8.150 nan 0.000 0.446 112 R N -0.332 120.158 120.500 -0.017 0.000 2.073 112 R HA -0.092 4.257 4.340 0.015 0.000 0.229 112 R C 2.274 178.555 176.300 -0.031 0.000 1.120 112 R CA 1.695 57.785 56.100 -0.017 0.000 0.967 112 R CB -0.260 30.013 30.300 -0.044 0.000 0.862 112 R HN 0.514 nan 8.270 nan 0.000 0.436 113 K N -0.543 119.783 120.400 -0.124 0.000 2.147 113 K HA -0.146 4.182 4.320 0.015 0.000 0.205 113 K C 1.637 178.186 176.600 -0.085 0.000 1.049 113 K CA 1.369 57.559 56.287 -0.162 0.000 0.936 113 K CB -0.064 32.255 32.500 -0.301 0.000 0.722 113 K HN 0.083 nan 8.250 nan 0.000 0.446 114 F N 0.461 120.408 119.950 -0.006 0.000 2.128 114 F HA -0.122 4.413 4.527 0.014 0.000 0.295 114 F C 2.229 178.033 175.800 0.006 0.000 1.100 114 F CA 0.638 58.637 58.000 -0.001 0.000 1.260 114 F CB -0.775 38.225 39.000 0.000 0.000 1.009 114 F HN -0.199 nan 8.300 nan 0.000 0.476 115 V N 0.067 120.105 119.914 0.208 0.000 2.490 115 V HA -0.265 3.864 4.120 0.015 0.000 0.250 115 V C 1.809 177.953 176.094 0.082 0.000 1.061 115 V CA 1.932 64.306 62.300 0.123 0.000 1.064 115 V CB -0.642 31.240 31.823 0.097 0.000 0.670 115 V HN 0.197 nan 8.190 nan 0.000 0.461 116 D N 0.139 120.578 120.400 0.065 0.000 2.178 116 D HA -0.131 4.518 4.640 0.015 0.000 0.202 116 D C 2.058 178.385 176.300 0.046 0.000 0.974 116 D CA 1.018 55.042 54.000 0.041 0.000 0.841 116 D CB -0.140 40.671 40.800 0.018 0.000 0.953 116 D HN 0.563 nan 8.370 nan 0.000 0.478 117 E N -0.821 119.421 120.200 0.070 0.000 2.489 117 E HA 0.241 4.599 4.350 0.015 0.000 0.193 117 E C 1.199 177.835 176.600 0.060 0.000 1.057 117 E CA 0.360 56.801 56.400 0.069 0.000 0.866 117 E CB 0.483 30.243 29.700 0.100 0.000 0.916 117 E HN 0.270 nan 8.360 nan 0.000 0.500 118 G N 1.452 110.288 108.800 0.060 0.000 2.176 118 G HA2 -0.265 3.704 3.960 0.015 0.000 0.232 118 G HA3 -0.265 3.704 3.960 0.015 0.000 0.232 118 G C 0.249 175.171 174.900 0.036 0.000 0.986 118 G CA -0.327 44.798 45.100 0.041 0.000 0.643 118 G HN 0.218 nan 8.290 nan 0.000 0.522 119 I N 0.956 121.560 120.570 0.056 0.000 2.363 119 I HA 0.317 4.496 4.170 0.015 0.000 0.292 119 I C 1.172 177.311 176.117 0.037 0.000 1.075 119 I CA 0.193 61.501 61.300 0.013 0.000 1.333 119 I CB 1.120 39.100 38.000 -0.034 0.000 1.415 119 I HN 0.080 nan 8.210 nan 0.000 0.502 120 K N 3.081 123.494 120.400 0.021 0.000 2.502 120 K HA 0.145 4.473 4.320 0.015 0.000 0.211 120 K C 0.405 177.062 176.600 0.095 0.000 1.259 120 K CA 0.145 56.470 56.287 0.063 0.000 0.983 120 K CB 1.012 33.538 32.500 0.044 0.000 1.054 120 K HN 0.738 nan 8.250 nan 0.000 0.572 121 T N -2.782 111.796 114.554 0.039 0.000 2.858 121 T HA 0.384 4.743 4.350 0.015 0.000 0.285 121 T C 1.099 175.820 174.700 0.035 0.000 1.052 121 T CA -0.877 61.265 62.100 0.069 0.000 1.009 121 T CB 1.058 69.894 68.868 -0.054 0.000 1.241 121 T HN -0.147 nan 8.240 nan 0.000 0.542 122 L N 0.086 121.334 121.223 0.041 0.000 2.093 122 L HA 0.002 4.351 4.340 0.015 0.000 0.208 122 L C 3.023 179.822 176.870 -0.117 0.000 1.085 122 L CA 1.244 56.019 54.840 -0.107 0.000 0.755 122 L CB -0.488 41.446 42.059 -0.208 0.000 0.904 122 L HN 0.764 nan 8.230 nan 0.000 0.435 123 E N 0.642 120.787 120.200 -0.092 0.000 2.077 123 E HA -0.232 4.127 4.350 0.015 0.000 0.193 123 E C 1.557 178.107 176.600 -0.084 0.000 0.989 123 E CA 1.443 57.792 56.400 -0.085 0.000 0.800 123 E CB 0.023 29.679 29.700 -0.073 0.000 0.746 123 E HN 0.458 nan 8.360 nan 0.000 0.452 124 D N 0.190 120.541 120.400 -0.082 0.000 2.224 124 D HA -0.083 4.566 4.640 0.015 0.000 0.205 124 D C 2.134 178.357 176.300 -0.128 0.000 0.965 124 D CA 0.359 54.308 54.000 -0.086 0.000 0.852 124 D CB -0.111 40.647 40.800 -0.069 0.000 0.947 124 D HN 0.237 nan 8.370 nan 0.000 0.494 125 L N 0.345 121.470 121.223 -0.164 0.000 2.072 125 L HA -0.058 4.291 4.340 0.015 0.000 0.205 125 L C 2.524 179.294 176.870 -0.166 0.000 1.079 125 L CA 0.872 55.575 54.840 -0.228 0.000 0.752 125 L CB -0.136 41.768 42.059 -0.258 0.000 0.906 125 L HN -0.089 nan 8.230 nan 0.000 0.436 126 R N 0.186 120.607 120.500 -0.132 0.000 2.120 126 R HA -0.171 4.178 4.340 0.015 0.000 0.234 126 R C 2.247 178.497 176.300 -0.083 0.000 1.123 126 R CA 1.232 57.269 56.100 -0.105 0.000 0.975 126 R CB -0.212 30.030 30.300 -0.096 0.000 0.866 126 R HN 0.385 nan 8.270 nan 0.000 0.446 127 K N 0.340 120.693 120.400 -0.078 0.000 2.025 127 K HA -0.025 4.304 4.320 0.015 0.000 0.207 127 K C 0.958 177.526 176.600 -0.053 0.000 1.049 127 K CA 0.916 57.168 56.287 -0.058 0.000 0.933 127 K CB 0.018 32.487 32.500 -0.052 0.000 0.714 127 K HN 0.177 nan 8.250 nan 0.000 0.438 128 N N 1.913 120.571 118.700 -0.069 0.000 2.575 128 N HA -0.030 4.718 4.740 0.015 0.000 0.275 128 N C 0.365 175.839 175.510 -0.059 0.000 1.202 128 N CA 0.130 53.148 53.050 -0.053 0.000 0.945 128 N CB 0.779 39.235 38.487 -0.052 0.000 1.247 128 N HN 0.306 nan 8.380 nan 0.000 0.510 129 E N 1.431 121.596 120.200 -0.058 0.000 2.338 129 E HA -0.152 4.207 4.350 0.015 0.000 0.197 129 E C 0.728 177.321 176.600 -0.012 0.000 1.007 129 E CA 0.790 57.160 56.400 -0.050 0.000 0.849 129 E CB 0.232 29.900 29.700 -0.054 0.000 0.774 129 E HN 0.383 nan 8.360 nan 0.000 0.506 130 D N 0.077 120.476 120.400 -0.002 0.000 2.352 130 D HA -0.112 4.537 4.640 0.015 0.000 0.232 130 D C 0.812 177.136 176.300 0.040 0.000 1.055 130 D CA 0.359 54.369 54.000 0.016 0.000 0.891 130 D CB 0.073 40.879 40.800 0.011 0.000 0.897 130 D HN 0.184 nan 8.370 nan 0.000 0.529 131 K N -0.446 119.989 120.400 0.058 0.000 2.374 131 K HA 0.190 4.519 4.320 0.015 0.000 0.202 131 K C -0.142 176.562 176.600 0.174 0.000 1.040 131 K CA -0.419 55.940 56.287 0.120 0.000 1.085 131 K CB 0.994 33.598 32.500 0.174 0.000 0.873 131 K HN -0.019 nan 8.250 nan 0.000 0.539 132 L N 2.561 123.855 121.223 0.118 0.000 2.322 132 L HA 0.186 4.535 4.340 0.015 0.000 0.279 132 L C 0.353 177.285 176.870 0.103 0.000 1.036 132 L CA -0.714 54.207 54.840 0.135 0.000 0.807 132 L CB 0.822 42.918 42.059 0.062 0.000 1.226 132 L HN 0.159 nan 8.230 nan 0.000 0.433 133 N N 0.436 119.205 118.700 0.116 0.000 2.366 133 N HA -0.021 4.728 4.740 0.015 0.000 0.277 133 N C 1.012 176.610 175.510 0.147 0.000 1.275 133 N CA -0.105 53.017 53.050 0.119 0.000 0.964 133 N CB 0.023 38.576 38.487 0.111 0.000 1.167 133 N HN 0.661 nan 8.380 nan 0.000 0.568 134 H N -1.103 118.003 119.070 0.061 0.000 2.352 134 H HA -0.161 4.404 4.556 0.015 0.000 0.299 134 H C 2.000 177.371 175.328 0.072 0.000 1.097 134 H CA 2.516 58.593 56.048 0.048 0.000 1.311 134 H CB -0.488 29.296 29.762 0.035 0.000 1.377 134 H HN 0.818 nan 8.280 nan 0.000 0.504 135 H N -0.394 118.646 119.070 -0.051 0.000 2.299 135 H HA -0.075 4.490 4.556 0.014 0.000 0.302 135 H C 2.307 177.601 175.328 -0.057 0.000 1.078 135 H CA 1.705 57.697 56.048 -0.094 0.000 1.323 135 H CB 0.182 29.932 29.762 -0.020 0.000 1.381 135 H HN 0.451 nan 8.280 nan 0.000 0.498 136 Q N -0.062 119.867 119.800 0.214 0.000 2.234 136 Q HA -0.157 4.192 4.340 0.015 0.000 0.206 136 Q C 2.356 178.382 176.000 0.044 0.000 0.980 136 Q CA 1.294 57.184 55.803 0.146 0.000 0.869 136 Q CB 0.055 28.875 28.738 0.137 0.000 0.912 136 Q HN 0.497 nan 8.270 nan 0.000 0.436 137 R N 0.174 120.668 120.500 -0.010 0.000 2.062 137 R HA -0.038 4.311 4.340 0.015 0.000 0.229 137 R C 2.263 178.469 176.300 -0.157 0.000 1.128 137 R CA 1.073 57.127 56.100 -0.077 0.000 0.960 137 R CB -0.237 30.029 30.300 -0.057 0.000 0.855 137 R HN 0.257 nan 8.270 nan 0.000 0.432 138 I N 0.326 120.779 120.570 -0.195 0.000 2.286 138 I HA -0.193 3.986 4.170 0.015 0.000 0.248 138 I C 2.519 178.540 176.117 -0.159 0.000 1.115 138 I CA 1.441 62.602 61.300 -0.231 0.000 1.392 138 I CB -0.672 37.195 38.000 -0.221 0.000 1.065 138 I HN 0.327 nan 8.210 nan 0.000 0.418 139 G N 1.188 109.988 108.800 -0.000 0.000 2.421 139 G HA2 -0.267 3.702 3.960 0.015 0.000 0.216 139 G HA3 -0.267 3.702 3.960 0.015 0.000 0.216 139 G C 1.646 176.533 174.900 -0.021 0.000 1.171 139 G CA 0.628 45.805 45.100 0.127 0.000 0.775 139 G HN 0.274 nan 8.290 nan 0.000 0.543 140 L N 0.825 122.016 121.223 -0.052 0.000 2.083 140 L HA 0.054 4.403 4.340 0.015 0.000 0.209 140 L C 2.620 179.377 176.870 -0.188 0.000 1.083 140 L CA 2.454 57.246 54.840 -0.079 0.000 0.752 140 L CB -0.512 41.475 42.059 -0.120 0.000 0.899 140 L HN 0.267 nan 8.230 nan 0.000 0.433 141 K N -1.258 118.919 120.400 -0.371 0.000 2.063 141 K HA -0.199 4.130 4.320 0.015 0.000 0.208 141 K C 0.271 176.424 176.600 -0.745 0.000 1.048 141 K CA 1.663 57.571 56.287 -0.632 0.000 0.928 141 K CB -0.144 31.782 32.500 -0.956 0.000 0.713 141 K HN 0.425 nan 8.250 nan 0.000 0.442 142 Y N -0.257 119.769 120.300 -0.458 0.000 2.781 142 Y HA 0.150 4.709 4.550 0.016 0.000 0.326 142 Y C 0.630 176.147 175.900 -0.638 0.000 1.019 142 Y CA -1.094 56.590 58.100 -0.692 0.000 1.372 142 Y CB -0.447 37.241 38.460 -1.288 0.000 1.260 142 Y HN 0.038 nan 8.280 nan 0.000 0.546 143 F N 0.947 120.726 119.950 -0.284 0.000 2.091 143 F HA -0.136 4.401 4.527 0.017 0.000 0.299 143 F C 2.113 177.893 175.800 -0.034 0.000 1.103 143 F CA 2.324 60.246 58.000 -0.129 0.000 1.228 143 F CB -0.338 38.611 39.000 -0.086 0.000 0.984 143 F HN 0.262 nan 8.300 nan 0.000 0.477 144 G N -0.783 108.058 108.800 0.067 0.000 2.396 144 G HA2 -0.200 3.769 3.960 0.015 0.000 0.214 144 G HA3 -0.200 3.769 3.960 0.015 0.000 0.214 144 G C 1.099 176.006 174.900 0.012 0.000 1.166 144 G CA 0.834 45.949 45.100 0.026 0.000 0.793 144 G HN 0.403 nan 8.290 nan 0.000 0.533 145 D N 0.255 120.671 120.400 0.028 0.000 2.221 145 D HA -0.093 4.556 4.640 0.015 0.000 0.204 145 D C 1.857 178.277 176.300 0.199 0.000 0.982 145 D CA 0.677 54.725 54.000 0.080 0.000 0.857 145 D CB -0.101 40.742 40.800 0.073 0.000 0.934 145 D HN 0.265 nan 8.370 nan 0.000 0.475 146 F N 1.025 120.968 119.950 -0.013 0.000 2.335 146 F HA 0.094 4.631 4.527 0.017 0.000 0.296 146 F C 1.968 177.713 175.800 -0.091 0.000 1.091 146 F CA 0.512 58.478 58.000 -0.057 0.000 1.399 146 F CB -0.526 38.435 39.000 -0.064 0.000 1.067 146 F HN 0.017 nan 8.300 nan 0.000 0.520 147 E N 0.083 120.315 120.200 0.053 0.000 2.502 147 E HA -0.041 4.317 4.350 0.015 0.000 0.194 147 E C 0.409 177.017 176.600 0.013 0.000 1.062 147 E CA 0.237 56.622 56.400 -0.026 0.000 0.867 147 E CB 0.113 29.732 29.700 -0.135 0.000 0.888 147 E HN 0.289 nan 8.360 nan 0.000 0.510 148 K N 1.256 121.683 120.400 0.046 0.000 2.098 148 K HA 0.273 4.602 4.320 0.015 0.000 0.261 148 K C 0.222 176.848 176.600 0.044 0.000 0.987 148 K CA -0.705 55.610 56.287 0.048 0.000 0.916 148 K CB 1.100 33.637 32.500 0.061 0.000 1.039 148 K HN -0.179 nan 8.250 nan 0.000 0.455 149 R N 1.514 122.037 120.500 0.038 0.000 2.560 149 R HA 0.362 4.711 4.340 0.015 0.000 0.270 149 R C 0.143 176.464 176.300 0.034 0.000 1.074 149 R CA -0.396 55.723 56.100 0.032 0.000 1.140 149 R CB 0.338 30.657 30.300 0.032 0.000 1.073 149 R HN 0.560 nan 8.270 nan 0.000 0.527 150 I N 3.672 124.258 120.570 0.027 0.000 2.354 150 I HA 0.249 4.428 4.170 0.015 0.000 0.286 150 I C -2.095 174.040 176.117 0.031 0.000 1.007 150 I CA -2.272 59.040 61.300 0.021 0.000 1.167 150 I CB 1.701 39.702 38.000 0.001 0.000 1.320 150 I HN 0.119 nan 8.210 nan 0.000 0.458 151 P HA 0.093 nan 4.420 nan 0.000 0.269 151 P C 0.630 177.962 177.300 0.053 0.000 1.215 151 P CA -0.272 62.854 63.100 0.042 0.000 0.780 151 P CB 0.750 32.475 31.700 0.041 0.000 0.898 152 R N 2.021 122.566 120.500 0.075 0.000 2.105 152 R HA -0.242 4.107 4.340 0.015 0.000 0.239 152 R C 1.805 178.171 176.300 0.110 0.000 1.135 152 R CA 1.700 57.876 56.100 0.126 0.000 0.967 152 R CB -0.331 30.030 30.300 0.102 0.000 0.861 152 R HN 0.416 nan 8.270 nan 0.000 0.442 153 E N 0.743 120.978 120.200 0.059 0.000 2.085 153 E HA -0.204 4.155 4.350 0.015 0.000 0.194 153 E C 1.586 178.183 176.600 -0.005 0.000 0.994 153 E CA 1.739 58.160 56.400 0.035 0.000 0.801 153 E CB -0.014 29.701 29.700 0.026 0.000 0.743 153 E HN 0.334 nan 8.360 nan 0.000 0.453 154 E N -0.182 119.999 120.200 -0.032 0.000 2.077 154 E HA -0.156 4.203 4.350 0.015 0.000 0.193 154 E C 2.027 178.577 176.600 -0.084 0.000 0.989 154 E CA 1.046 57.381 56.400 -0.108 0.000 0.800 154 E CB -0.349 29.287 29.700 -0.106 0.000 0.746 154 E HN 0.380 nan 8.360 nan 0.000 0.452 155 M N 0.427 120.002 119.600 -0.042 0.000 2.149 155 M HA -0.100 4.389 4.480 0.015 0.000 0.261 155 M C 2.473 178.690 176.300 -0.139 0.000 1.064 155 M CA 1.085 56.309 55.300 -0.127 0.000 1.102 155 M CB -0.980 31.575 32.600 -0.074 0.000 1.369 155 M HN 0.083 nan 8.290 nan 0.000 0.408 156 L N -0.570 120.678 121.223 0.041 0.000 2.027 156 L HA -0.226 4.123 4.340 0.015 0.000 0.206 156 L C 2.579 179.438 176.870 -0.019 0.000 1.074 156 L CA 1.195 56.084 54.840 0.082 0.000 0.745 156 L CB -0.723 41.404 42.059 0.112 0.000 0.898 156 L HN 0.353 nan 8.230 nan 0.000 0.433 157 Q N -0.420 119.349 119.800 -0.052 0.000 2.084 157 Q HA -0.205 4.144 4.340 0.015 0.000 0.202 157 Q C 2.293 178.218 176.000 -0.125 0.000 0.978 157 Q CA 1.558 57.309 55.803 -0.088 0.000 0.844 157 Q CB -0.175 28.491 28.738 -0.119 0.000 0.898 157 Q HN 0.515 nan 8.270 nan 0.000 0.426 158 M N 0.222 119.754 119.600 -0.113 0.000 2.175 158 M HA -0.218 4.271 4.480 0.015 0.000 0.264 158 M C 2.353 178.532 176.300 -0.203 0.000 1.063 158 M CA 1.427 56.668 55.300 -0.097 0.000 1.119 158 M CB -0.225 32.403 32.600 0.047 0.000 1.377 158 M HN 0.229 nan 8.290 nan 0.000 0.415 159 Q N 0.740 120.429 119.800 -0.186 0.000 2.050 159 Q HA -0.221 4.128 4.340 0.015 0.000 0.202 159 Q C 1.404 177.321 176.000 -0.138 0.000 0.980 159 Q CA 1.705 57.404 55.803 -0.173 0.000 0.840 159 Q CB 0.008 28.660 28.738 -0.142 0.000 0.898 159 Q HN 0.447 nan 8.270 nan 0.000 0.424 160 D N 0.502 120.831 120.400 -0.117 0.000 2.104 160 D HA -0.185 4.464 4.640 0.015 0.000 0.194 160 D C 1.987 178.188 176.300 -0.165 0.000 0.994 160 D CA 1.344 55.282 54.000 -0.104 0.000 0.830 160 D CB -0.239 40.514 40.800 -0.079 0.000 0.959 160 D HN 0.384 nan 8.370 nan 0.000 0.452 161 I N 0.706 121.112 120.570 -0.272 0.000 2.127 161 I HA -0.250 3.929 4.170 0.015 0.000 0.241 161 I C 2.546 178.441 176.117 -0.370 0.000 1.075 161 I CA 0.766 61.831 61.300 -0.391 0.000 1.334 161 I CB -0.337 37.224 38.000 -0.731 0.000 1.040 161 I HN -0.107 nan 8.210 nan 0.000 0.405 162 V N 1.140 120.822 119.914 -0.386 0.000 2.343 162 V HA -0.270 3.859 4.120 0.015 0.000 0.247 162 V C 2.389 178.395 176.094 -0.148 0.000 1.051 162 V CA 1.705 63.859 62.300 -0.243 0.000 1.036 162 V CB -0.564 31.163 31.823 -0.161 0.000 0.654 162 V HN 0.369 nan 8.190 nan 0.000 0.451 163 L N 0.211 121.365 121.223 -0.115 0.000 2.056 163 L HA -0.158 4.191 4.340 0.015 0.000 0.207 163 L C 2.509 179.349 176.870 -0.050 0.000 1.078 163 L CA 1.776 56.582 54.840 -0.057 0.000 0.749 163 L CB -0.730 41.312 42.059 -0.028 0.000 0.901 163 L HN 0.397 nan 8.230 nan 0.000 0.433 164 N N 0.028 118.682 118.700 -0.076 0.000 2.142 164 N HA -0.188 4.561 4.740 0.015 0.000 0.186 164 N C 1.775 177.252 175.510 -0.054 0.000 1.023 164 N CA 1.328 54.342 53.050 -0.060 0.000 0.852 164 N CB 0.079 38.520 38.487 -0.077 0.000 0.998 164 N HN 0.194 nan 8.380 nan 0.000 0.424 165 E N 0.006 120.155 120.200 -0.086 0.000 2.152 165 E HA -0.057 4.302 4.350 0.015 0.000 0.192 165 E C 1.947 178.520 176.600 -0.045 0.000 0.983 165 E CA 0.313 56.670 56.400 -0.071 0.000 0.818 165 E CB -0.627 29.011 29.700 -0.104 0.000 0.758 165 E HN 0.215 nan 8.360 nan 0.000 0.467 166 V N 1.375 121.253 119.914 -0.059 0.000 2.548 166 V HA -0.166 3.963 4.120 0.015 0.000 0.249 166 V C 2.295 178.452 176.094 0.106 0.000 1.055 166 V CA 1.804 64.075 62.300 -0.049 0.000 1.065 166 V CB -0.127 31.624 31.823 -0.120 0.000 0.681 166 V HN 0.131 nan 8.190 nan 0.000 0.462 167 K N -0.286 120.156 120.400 0.070 0.000 2.211 167 K HA -0.093 4.236 4.320 0.015 0.000 0.201 167 K C 2.232 178.873 176.600 0.069 0.000 1.052 167 K CA 0.914 57.255 56.287 0.090 0.000 0.973 167 K CB -0.102 32.429 32.500 0.051 0.000 0.766 167 K HN 0.377 nan 8.250 nan 0.000 0.466 168 K N 0.505 120.928 120.400 0.039 0.000 2.283 168 K HA -0.067 4.262 4.320 0.015 0.000 0.202 168 K C 1.659 178.281 176.600 0.037 0.000 1.048 168 K CA 0.821 57.122 56.287 0.023 0.000 0.948 168 K CB 0.218 32.718 32.500 -0.000 0.000 0.742 168 K HN 0.044 nan 8.250 nan 0.000 0.458 169 V N -0.072 119.884 119.914 0.070 0.000 3.174 169 V HA 0.040 4.169 4.120 0.015 0.000 0.254 169 V C -0.649 175.506 176.094 0.101 0.000 1.120 169 V CA 0.720 63.071 62.300 0.085 0.000 1.114 169 V CB 0.343 32.228 31.823 0.103 0.000 0.756 169 V HN 0.299 nan 8.190 nan 0.000 0.467 170 D N -2.071 118.412 120.400 0.137 0.000 2.711 170 D HA 0.159 4.808 4.640 0.015 0.000 0.204 170 D C 0.439 176.787 176.300 0.080 0.000 1.257 170 D CA 0.092 54.121 54.000 0.049 0.000 0.808 170 D CB 1.837 42.533 40.800 -0.174 0.000 1.780 170 D HN -0.028 nan 8.370 nan 0.000 0.537 171 S N 1.826 117.545 115.700 0.030 0.000 2.453 171 S HA -0.065 4.413 4.470 0.015 0.000 0.231 171 S C 1.167 175.768 174.600 0.001 0.000 1.005 171 S CA 0.615 58.831 58.200 0.026 0.000 0.949 171 S CB 0.161 63.365 63.200 0.007 0.000 0.774 171 S HN 0.487 nan 8.310 nan 0.000 0.510 172 E N 0.126 120.289 120.200 -0.062 0.000 2.445 172 E HA 0.064 4.423 4.350 0.015 0.000 0.189 172 E C -0.919 175.571 176.600 -0.182 0.000 1.069 172 E CA -0.045 56.233 56.400 -0.204 0.000 0.871 172 E CB 0.152 29.596 29.700 -0.427 0.000 0.991 172 E HN 0.409 nan 8.360 nan 0.000 0.481 173 Y N 0.515 120.834 120.300 0.032 0.000 2.327 173 Y HA 0.242 4.800 4.550 0.014 0.000 0.336 173 Y C 0.022 175.910 175.900 -0.021 0.000 1.035 173 Y CA -1.224 56.909 58.100 0.056 0.000 1.165 173 Y CB 0.506 39.012 38.460 0.077 0.000 1.181 173 Y HN -0.114 nan 8.280 nan 0.000 0.494 174 I N 3.669 124.313 120.570 0.123 0.000 2.355 174 I HA 0.587 4.766 4.170 0.015 0.000 0.288 174 I C -0.360 175.771 176.117 0.023 0.000 0.999 174 I CA -0.479 60.828 61.300 0.011 0.000 1.163 174 I CB 1.350 39.263 38.000 -0.144 0.000 1.316 174 I HN 0.618 nan 8.210 nan 0.000 0.454 175 A N 4.185 127.059 122.820 0.090 0.000 2.353 175 A HA 0.853 5.182 4.320 0.015 0.000 0.299 175 A C -0.316 177.348 177.584 0.133 0.000 1.089 175 A CA -0.509 51.589 52.037 0.101 0.000 0.736 175 A CB 0.950 19.953 19.000 0.004 0.000 1.195 175 A HN 0.639 nan 8.150 nan 0.000 0.447 176 T N -0.341 114.314 114.554 0.168 0.000 2.840 176 T HA 0.553 4.912 4.350 0.015 0.000 0.287 176 T C -0.505 174.255 174.700 0.100 0.000 0.991 176 T CA -0.611 61.571 62.100 0.136 0.000 0.964 176 T CB 1.037 69.987 68.868 0.137 0.000 0.954 176 T HN 0.561 nan 8.240 nan 0.000 0.438 177 V N 3.713 123.693 119.914 0.111 0.000 2.415 177 V HA 0.178 4.307 4.120 0.015 0.000 0.267 177 V C 1.026 177.239 176.094 0.198 0.000 1.042 177 V CA -0.573 61.774 62.300 0.077 0.000 1.000 177 V CB -1.159 30.601 31.823 -0.104 0.000 1.015 177 V HN 1.125 nan 8.190 nan 0.000 0.478 178 C N 3.761 123.137 119.300 0.127 0.000 2.372 178 C HA 0.943 5.412 4.460 0.015 0.000 0.352 178 C C 1.452 176.537 174.990 0.160 0.000 2.624 178 C CA 0.432 59.538 59.018 0.147 0.000 1.817 178 C CB 0.109 27.927 27.740 0.129 0.000 2.051 178 C HN 1.316 nan 8.230 nan 0.000 0.412 179 G N 0.570 109.447 108.800 0.129 0.000 2.584 179 G HA2 -0.217 3.752 3.960 0.015 0.000 0.229 179 G HA3 -0.217 3.752 3.960 0.015 0.000 0.229 179 G C 0.843 175.797 174.900 0.089 0.000 1.320 179 G CA 0.784 45.946 45.100 0.104 0.000 0.891 179 G HN 1.529 nan 8.290 nan 0.000 0.573 180 S N -0.717 115.032 115.700 0.081 0.000 2.400 180 S HA -0.100 4.379 4.470 0.015 0.000 0.232 180 S C 2.140 176.790 174.600 0.082 0.000 1.025 180 S CA 2.168 60.403 58.200 0.058 0.000 0.993 180 S CB -0.382 62.850 63.200 0.053 0.000 0.808 180 S HN 1.429 nan 8.310 nan 0.000 0.478 181 F N 2.873 122.818 119.950 -0.009 0.000 2.126 181 F HA -0.116 4.424 4.527 0.020 0.000 0.299 181 F C 2.731 178.525 175.800 -0.010 0.000 1.096 181 F CA 1.479 59.475 58.000 -0.007 0.000 1.255 181 F CB -0.121 38.879 39.000 -0.000 0.000 0.997 181 F HN 0.053 nan 8.300 nan 0.000 0.479 182 R N 0.751 121.243 120.500 -0.015 0.000 2.081 182 R HA -0.118 4.231 4.340 0.015 0.000 0.235 182 R C 2.106 178.305 176.300 -0.169 0.000 1.131 182 R CA 1.528 57.561 56.100 -0.112 0.000 0.960 182 R CB -0.684 29.627 30.300 0.017 0.000 0.856 182 R HN 0.306 nan 8.270 nan 0.000 0.436 183 R N -0.798 119.627 120.500 -0.125 0.000 2.339 183 R HA 0.027 4.375 4.340 0.015 0.000 0.199 183 R C 0.952 177.164 176.300 -0.146 0.000 1.018 183 R CA 0.677 56.696 56.100 -0.136 0.000 1.036 183 R CB -0.035 30.199 30.300 -0.109 0.000 0.899 183 R HN 0.436 nan 8.270 nan 0.000 0.473 184 G N -0.026 108.656 108.800 -0.196 0.000 2.182 184 G HA2 -0.287 3.682 3.960 0.015 0.000 0.248 184 G HA3 -0.287 3.682 3.960 0.015 0.000 0.248 184 G C 0.072 174.905 174.900 -0.111 0.000 1.042 184 G CA -0.060 44.926 45.100 -0.191 0.000 0.775 184 G HN 0.502 nan 8.290 nan 0.000 0.501 185 A N -0.173 122.605 122.820 -0.070 0.000 2.440 185 A HA 0.623 4.952 4.320 0.015 0.000 0.251 185 A C 1.312 178.904 177.584 0.013 0.000 1.089 185 A CA 0.307 52.335 52.037 -0.016 0.000 0.779 185 A CB 0.375 19.382 19.000 0.012 0.000 1.022 185 A HN 0.290 nan 8.150 nan 0.000 0.492 186 E N 1.083 121.291 120.200 0.013 0.000 2.472 186 E HA -0.002 4.357 4.350 0.015 0.000 0.200 186 E C 0.177 176.806 176.600 0.047 0.000 1.046 186 E CA 0.757 57.173 56.400 0.027 0.000 0.871 186 E CB -0.004 29.706 29.700 0.016 0.000 0.806 186 E HN 0.552 nan 8.360 nan 0.000 0.533 187 S N -1.623 114.108 115.700 0.051 0.000 2.811 187 S HA 0.602 5.080 4.470 0.015 0.000 0.311 187 S C 0.537 175.180 174.600 0.071 0.000 1.152 187 S CA -0.633 57.600 58.200 0.055 0.000 0.864 187 S CB 2.215 65.438 63.200 0.038 0.000 1.226 187 S HN -0.048 nan 8.310 nan 0.000 0.541 188 S N -0.915 114.817 115.700 0.054 0.000 4.696 188 S HA 0.421 4.900 4.470 0.015 0.000 0.185 188 S C 1.040 175.653 174.600 0.021 0.000 1.139 188 S CA 0.209 58.440 58.200 0.051 0.000 1.227 188 S CB -0.256 62.977 63.200 0.056 0.000 1.682 188 S HN 1.606 nan 8.310 nan 0.000 0.551 189 G N 1.641 110.445 108.800 0.007 0.000 2.184 189 G HA2 -0.203 3.766 3.960 0.015 0.000 0.264 189 G HA3 -0.203 3.766 3.960 0.015 0.000 0.264 189 G C -0.265 174.610 174.900 -0.042 0.000 0.975 189 G CA 0.798 45.892 45.100 -0.011 0.000 0.642 189 G HN 0.678 nan 8.290 nan 0.000 0.536 190 D N -1.371 119.003 120.400 -0.042 0.000 2.747 190 D HA 0.414 5.063 4.640 0.015 0.000 0.218 190 D C -0.240 176.025 176.300 -0.059 0.000 1.230 190 D CA -0.609 53.351 54.000 -0.067 0.000 0.774 190 D CB 0.430 41.195 40.800 -0.060 0.000 1.667 190 D HN -0.046 nan 8.370 nan 0.000 0.499 191 M N 3.260 122.816 119.600 -0.074 0.000 2.754 191 M HA 0.231 4.720 4.480 0.015 0.000 0.327 191 M C -1.075 175.191 176.300 -0.057 0.000 1.288 191 M CA -0.428 54.826 55.300 -0.076 0.000 1.324 191 M CB 0.242 32.804 32.600 -0.065 0.000 1.169 191 M HN 0.415 nan 8.290 nan 0.000 0.494 192 D N 3.063 123.432 120.400 -0.051 0.000 2.339 192 D HA 0.312 4.961 4.640 0.015 0.000 0.241 192 D C -0.944 175.327 176.300 -0.049 0.000 1.183 192 D CA 0.020 53.987 54.000 -0.055 0.000 0.859 192 D CB 0.898 41.666 40.800 -0.054 0.000 1.067 192 D HN 0.234 nan 8.370 nan 0.000 0.484 193 V N 4.976 124.865 119.914 -0.041 0.000 2.513 193 V HA 0.454 4.583 4.120 0.015 0.000 0.299 193 V C 0.233 176.316 176.094 -0.019 0.000 1.035 193 V CA -0.819 61.469 62.300 -0.021 0.000 0.889 193 V CB 1.728 33.545 31.823 -0.010 0.000 0.988 193 V HN 0.413 nan 8.190 nan 0.000 0.440 194 L N 5.908 127.146 121.223 0.025 0.000 2.362 194 L HA 0.752 5.101 4.340 0.015 0.000 0.275 194 L C -0.963 176.055 176.870 0.246 0.000 0.998 194 L CA -0.664 54.231 54.840 0.091 0.000 0.820 194 L CB 1.778 43.856 42.059 0.032 0.000 1.270 194 L HN 0.600 nan 8.230 nan 0.000 0.415 195 L N 0.771 122.139 121.223 0.241 0.000 2.415 195 L HA 0.970 5.319 4.340 0.015 0.000 0.256 195 L C -0.498 176.401 176.870 0.048 0.000 1.010 195 L CA -0.297 54.618 54.840 0.125 0.000 0.826 195 L CB 2.125 44.153 42.059 -0.053 0.000 1.405 195 L HN 0.452 nan 8.230 nan 0.000 0.410 196 T N -1.179 113.276 114.554 -0.164 0.000 2.787 196 T HA 0.577 4.936 4.350 0.015 0.000 0.297 196 T C -2.021 172.771 174.700 0.152 0.000 1.221 196 T CA -0.299 61.754 62.100 -0.078 0.000 1.006 196 T CB 1.203 69.774 68.868 -0.495 0.000 1.328 196 T HN 0.990 nan 8.240 nan 0.000 0.509 197 H N 0.560 119.680 119.070 0.082 0.000 3.038 197 H HA 0.311 4.876 4.556 0.015 0.000 0.362 197 H C -2.450 172.903 175.328 0.043 0.000 1.167 197 H CA -1.417 54.658 56.048 0.045 0.000 1.197 197 H CB 2.640 32.419 29.762 0.029 0.000 1.840 197 H HN 0.326 nan 8.280 nan 0.000 0.540 198 P HA -0.154 nan 4.420 nan 0.000 0.220 198 P C 1.114 178.468 177.300 0.090 0.000 1.144 198 P CA 1.678 64.734 63.100 -0.074 0.000 0.800 198 P CB 0.197 31.786 31.700 -0.185 0.000 0.772 199 S N -2.645 113.221 115.700 0.276 0.000 2.603 199 S HA 0.033 4.512 4.470 0.015 0.000 0.220 199 S C 0.287 175.067 174.600 0.300 0.000 0.967 199 S CA -0.131 58.223 58.200 0.256 0.000 0.920 199 S CB -0.815 62.534 63.200 0.247 0.000 0.773 199 S HN -0.017 nan 8.310 nan 0.000 0.529 200 F N 3.249 123.258 119.950 0.099 0.000 2.646 200 F HA 0.495 5.030 4.527 0.015 0.000 0.364 200 F C -0.650 175.187 175.800 0.062 0.000 1.137 200 F CA -1.187 56.857 58.000 0.074 0.000 1.085 200 F CB 1.359 40.412 39.000 0.089 0.000 1.331 200 F HN 0.119 nan 8.300 nan 0.000 0.472 201 T N 1.744 116.249 114.554 -0.083 0.000 3.103 201 T HA 0.441 4.800 4.350 0.015 0.000 0.352 201 T C 0.640 175.241 174.700 -0.164 0.000 1.048 201 T CA 0.115 62.112 62.100 -0.171 0.000 1.175 201 T CB 0.925 69.767 68.868 -0.042 0.000 1.029 201 T HN 0.500 nan 8.240 nan 0.000 0.498 202 S N 2.798 118.320 115.700 -0.296 0.000 4.157 202 S HA -0.384 4.095 4.470 0.015 0.000 0.538 202 S C 1.645 176.214 174.600 -0.051 0.000 1.476 202 S CA 2.356 60.455 58.200 -0.167 0.000 3.851 202 S CB -1.451 61.687 63.200 -0.103 0.000 1.659 202 S HN 0.853 nan 8.310 nan 0.000 0.454 203 E N 2.249 122.437 120.200 -0.020 0.000 2.187 203 E HA -0.063 4.296 4.350 0.015 0.000 0.199 203 E C 1.204 177.834 176.600 0.051 0.000 1.004 203 E CA 1.006 57.414 56.400 0.014 0.000 0.813 203 E CB -0.339 29.369 29.700 0.012 0.000 0.736 203 E HN 0.770 nan 8.360 nan 0.000 0.468 204 S N 0.605 116.352 115.700 0.078 0.000 2.549 204 S HA 0.067 4.545 4.470 0.015 0.000 0.286 204 S C 0.361 175.073 174.600 0.186 0.000 1.314 204 S CA -0.597 57.688 58.200 0.142 0.000 1.062 204 S CB 0.799 64.127 63.200 0.215 0.000 0.865 204 S HN -0.004 nan 8.310 nan 0.000 0.498 205 T N 3.403 118.033 114.554 0.128 0.000 2.855 205 T HA 0.097 4.456 4.350 0.015 0.000 0.322 205 T C 0.542 175.307 174.700 0.107 0.000 1.088 205 T CA -0.228 61.931 62.100 0.099 0.000 1.104 205 T CB 0.052 68.951 68.868 0.051 0.000 0.996 205 T HN 0.621 nan 8.240 nan 0.000 0.549 206 K N 2.297 122.737 120.400 0.067 0.000 2.524 206 K HA -0.019 4.310 4.320 0.015 0.000 0.279 206 K C 0.326 176.861 176.600 -0.109 0.000 0.993 206 K CA 0.265 56.549 56.287 -0.005 0.000 1.030 206 K CB 0.226 32.725 32.500 -0.000 0.000 0.891 206 K HN 0.404 nan 8.250 nan 0.000 0.488 207 Q N 3.799 123.428 119.800 -0.286 0.000 2.506 207 Q HA 0.133 4.482 4.340 0.015 0.000 0.242 207 Q C -1.855 174.022 176.000 -0.205 0.000 1.060 207 Q CA -1.708 53.928 55.803 -0.278 0.000 0.826 207 Q CB 1.397 29.874 28.738 -0.436 0.000 1.169 207 Q HN 0.469 nan 8.270 nan 0.000 0.521 208 P HA 0.009 nan 4.420 nan 0.000 0.249 208 P C 0.813 178.087 177.300 -0.044 0.000 1.229 208 P CA 0.444 63.495 63.100 -0.082 0.000 0.788 208 P CB 0.689 32.342 31.700 -0.079 0.000 1.072 209 K N 0.099 120.473 120.400 -0.043 0.000 2.168 209 K HA 0.094 4.422 4.320 0.015 0.000 0.201 209 K C 2.158 178.766 176.600 0.014 0.000 1.049 209 K CA 0.228 56.520 56.287 0.009 0.000 0.974 209 K CB -0.260 32.228 32.500 -0.020 0.000 0.792 209 K HN 0.007 nan 8.250 nan 0.000 0.463 210 L N 1.076 122.274 121.223 -0.042 0.000 1.970 210 L HA -0.226 4.122 4.340 0.015 0.000 0.212 210 L C 2.497 179.383 176.870 0.026 0.000 1.071 210 L CA 0.952 55.794 54.840 0.003 0.000 0.751 210 L CB -0.527 41.504 42.059 -0.045 0.000 0.889 210 L HN 0.244 nan 8.230 nan 0.000 0.432 211 L N -0.900 120.310 121.223 -0.022 0.000 2.046 211 L HA -0.257 4.092 4.340 0.015 0.000 0.208 211 L C 2.633 179.486 176.870 -0.029 0.000 1.077 211 L CA 1.771 56.586 54.840 -0.042 0.000 0.747 211 L CB -0.832 41.218 42.059 -0.015 0.000 0.896 211 L HN 0.272 nan 8.230 nan 0.000 0.432 212 H N -0.943 118.080 119.070 -0.078 0.000 2.387 212 H HA -0.220 4.345 4.556 0.014 0.000 0.299 212 H C 2.138 177.421 175.328 -0.075 0.000 1.090 212 H CA 1.842 57.848 56.048 -0.070 0.000 1.332 212 H CB 0.244 29.982 29.762 -0.041 0.000 1.386 212 H HN 0.569 nan 8.280 nan 0.000 0.516 213 Q N 0.546 120.299 119.800 -0.077 0.000 2.061 213 Q HA -0.130 4.219 4.340 0.015 0.000 0.204 213 Q C 2.407 178.326 176.000 -0.134 0.000 0.984 213 Q CA 2.192 57.932 55.803 -0.105 0.000 0.846 213 Q CB 0.105 28.853 28.738 0.016 0.000 0.902 213 Q HN 0.356 nan 8.270 nan 0.000 0.421 214 V N 0.207 120.030 119.914 -0.152 0.000 2.358 214 V HA -0.215 3.913 4.120 0.015 0.000 0.246 214 V C 2.431 178.381 176.094 -0.240 0.000 1.047 214 V CA 1.425 63.594 62.300 -0.219 0.000 1.035 214 V CB -0.526 31.087 31.823 -0.351 0.000 0.658 214 V HN 0.242 nan 8.190 nan 0.000 0.452 215 V N 0.113 119.845 119.914 -0.304 0.000 2.332 215 V HA -0.291 3.838 4.120 0.015 0.000 0.248 215 V C 2.470 178.411 176.094 -0.255 0.000 1.055 215 V CA 2.154 64.223 62.300 -0.385 0.000 1.038 215 V CB -0.726 30.807 31.823 -0.482 0.000 0.651 215 V HN 0.616 nan 8.190 nan 0.000 0.450 216 E N -0.327 119.713 120.200 -0.267 0.000 2.110 216 E HA -0.310 4.049 4.350 0.015 0.000 0.193 216 E C 2.268 178.799 176.600 -0.115 0.000 0.988 216 E CA 1.452 57.727 56.400 -0.210 0.000 0.804 216 E CB -0.137 29.385 29.700 -0.297 0.000 0.745 216 E HN 0.539 nan 8.360 nan 0.000 0.458 217 Q N 0.626 120.359 119.800 -0.111 0.000 2.079 217 Q HA -0.128 4.221 4.340 0.015 0.000 0.200 217 Q C 1.973 177.956 176.000 -0.028 0.000 0.974 217 Q CA 1.107 56.874 55.803 -0.060 0.000 0.840 217 Q CB -0.029 28.672 28.738 -0.062 0.000 0.898 217 Q HN 0.180 nan 8.270 nan 0.000 0.430 218 L N 0.269 121.470 121.223 -0.037 0.000 2.156 218 L HA -0.082 4.267 4.340 0.015 0.000 0.208 218 L C 2.102 179.033 176.870 0.101 0.000 1.095 218 L CA 1.633 56.502 54.840 0.048 0.000 0.770 218 L CB -1.034 41.069 42.059 0.073 0.000 0.914 218 L HN 0.437 nan 8.230 nan 0.000 0.439 219 Q N -0.713 119.108 119.800 0.034 0.000 2.311 219 Q HA -0.168 4.181 4.340 0.015 0.000 0.203 219 Q C 2.022 178.075 176.000 0.089 0.000 0.954 219 Q CA 0.647 56.474 55.803 0.041 0.000 0.885 219 Q CB 0.178 28.915 28.738 -0.001 0.000 0.963 219 Q HN 0.380 nan 8.270 nan 0.000 0.471 220 K N 0.719 121.171 120.400 0.086 0.000 2.155 220 K HA -0.086 4.243 4.320 0.015 0.000 0.203 220 K C 1.688 178.406 176.600 0.196 0.000 1.052 220 K CA 1.173 57.530 56.287 0.118 0.000 0.948 220 K CB 0.301 32.827 32.500 0.043 0.000 0.728 220 K HN 0.176 nan 8.250 nan 0.000 0.448 221 V N -2.650 117.367 119.914 0.171 0.000 3.596 221 V HA 0.151 4.280 4.120 0.015 0.000 0.289 221 V C -0.657 175.595 176.094 0.263 0.000 1.336 221 V CA -0.085 62.296 62.300 0.135 0.000 1.137 221 V CB -0.760 31.096 31.823 0.054 0.000 0.966 221 V HN 0.369 nan 8.190 nan 0.000 0.428 222 H N -2.254 116.867 119.070 0.086 0.000 2.903 222 H HA -0.200 4.365 4.556 0.014 0.000 0.285 222 H C 0.480 175.899 175.328 0.152 0.000 1.231 222 H CA 0.965 57.072 56.048 0.098 0.000 1.135 222 H CB -2.377 27.430 29.762 0.075 0.000 1.328 222 H HN 0.619 nan 8.280 nan 0.000 0.388 223 F N 0.332 120.333 119.950 0.086 0.000 2.164 223 F HA 0.270 4.805 4.527 0.013 0.000 0.287 223 F C 1.196 177.013 175.800 0.030 0.000 1.086 223 F CA 0.384 58.404 58.000 0.034 0.000 1.249 223 F CB 0.271 39.272 39.000 0.000 0.000 1.059 223 F HN 0.102 nan 8.300 nan 0.000 0.490 224 I N 1.628 122.199 120.570 0.002 0.000 2.452 224 I HA 0.029 4.208 4.170 0.015 0.000 0.287 224 I C 0.990 177.102 176.117 -0.009 0.000 1.079 224 I CA 0.079 61.342 61.300 -0.062 0.000 1.387 224 I CB 1.177 39.211 38.000 0.055 0.000 1.404 224 I HN 0.210 nan 8.210 nan 0.000 0.522 225 T N 3.584 118.133 114.554 -0.008 0.000 2.990 225 T HA 0.076 4.435 4.350 0.015 0.000 0.237 225 T C 0.149 174.896 174.700 0.077 0.000 1.009 225 T CA 0.395 62.525 62.100 0.051 0.000 1.195 225 T CB 0.027 68.976 68.868 0.136 0.000 0.885 225 T HN 0.536 nan 8.240 nan 0.000 0.424 226 D N 0.178 120.630 120.400 0.086 0.000 2.467 226 D HA 0.608 5.257 4.640 0.015 0.000 0.245 226 D C -0.992 175.359 176.300 0.084 0.000 1.038 226 D CA -0.413 53.648 54.000 0.101 0.000 1.038 226 D CB 1.579 42.449 40.800 0.116 0.000 1.278 226 D HN -0.016 nan 8.370 nan 0.000 0.564 227 T N 0.653 115.254 114.554 0.078 0.000 2.937 227 T HA 0.282 4.641 4.350 0.015 0.000 0.297 227 T C 0.822 175.486 174.700 -0.060 0.000 0.991 227 T CA -0.485 61.614 62.100 -0.001 0.000 0.990 227 T CB 0.975 69.924 68.868 0.135 0.000 0.991 227 T HN 0.212 nan 8.240 nan 0.000 0.440 228 L N 1.751 122.833 121.223 -0.235 0.000 2.127 228 L HA 0.218 4.567 4.340 0.015 0.000 0.203 228 L C 1.079 177.910 176.870 -0.065 0.000 1.080 228 L CA 0.401 55.085 54.840 -0.260 0.000 0.768 228 L CB 0.038 41.844 42.059 -0.422 0.000 0.924 228 L HN 0.727 nan 8.230 nan 0.000 0.444 229 S N -1.161 114.457 115.700 -0.137 0.000 2.543 229 S HA 0.537 5.016 4.470 0.015 0.000 0.274 229 S C -0.965 173.570 174.600 -0.108 0.000 1.149 229 S CA -0.942 57.227 58.200 -0.052 0.000 0.866 229 S CB 2.761 65.959 63.200 -0.004 0.000 1.111 229 S HN 0.116 nan 8.310 nan 0.000 0.457 230 K N 0.601 121.011 120.400 0.016 0.000 2.543 230 K HA 0.675 5.004 4.320 0.015 0.000 0.255 230 K C -0.373 176.285 176.600 0.096 0.000 0.934 230 K CA -0.410 55.945 56.287 0.114 0.000 0.810 230 K CB 1.654 34.303 32.500 0.248 0.000 1.315 230 K HN 1.059 nan 8.250 nan 0.000 0.433 231 G N 1.443 110.307 108.800 0.108 0.000 3.021 231 G HA2 0.209 4.177 3.960 0.015 0.000 0.290 231 G HA3 0.209 4.177 3.960 0.015 0.000 0.290 231 G C -0.424 174.508 174.900 0.053 0.000 1.291 231 G CA -0.465 44.672 45.100 0.062 0.000 0.834 231 G HN 0.638 nan 8.290 nan 0.000 0.564 232 E N -0.886 119.328 120.200 0.022 0.000 2.371 232 E HA 0.011 4.370 4.350 0.015 0.000 0.194 232 E C 2.104 178.698 176.600 -0.009 0.000 1.012 232 E CA 1.521 57.915 56.400 -0.009 0.000 0.860 232 E CB 0.276 29.957 29.700 -0.032 0.000 0.811 232 E HN 0.503 nan 8.360 nan 0.000 0.502 233 T N -2.172 112.405 114.554 0.038 0.000 3.019 233 T HA 0.159 4.518 4.350 0.015 0.000 0.247 233 T C 0.732 175.491 174.700 0.098 0.000 0.992 233 T CA -0.282 61.860 62.100 0.069 0.000 1.036 233 T CB 0.484 69.418 68.868 0.109 0.000 1.063 233 T HN -0.162 nan 8.240 nan 0.000 0.476 234 K N -0.022 120.440 120.400 0.103 0.000 2.281 234 K HA 0.659 4.988 4.320 0.015 0.000 0.242 234 K C -2.078 174.628 176.600 0.178 0.000 0.971 234 K CA -1.275 55.081 56.287 0.116 0.000 0.834 234 K CB 2.064 34.613 32.500 0.081 0.000 1.181 234 K HN 0.198 nan 8.250 nan 0.000 0.435 235 F N 2.895 122.845 119.950 0.001 0.000 2.581 235 F HA 0.504 5.039 4.527 0.013 0.000 0.311 235 F C -1.658 174.135 175.800 -0.013 0.000 1.113 235 F CA -0.647 57.353 58.000 0.000 0.000 0.935 235 F CB 1.715 40.713 39.000 -0.003 0.000 1.232 235 F HN 0.371 nan 8.300 nan 0.000 0.445 236 M N 5.568 124.635 119.600 -0.888 0.000 2.213 236 M HA 0.679 5.168 4.480 0.015 0.000 0.286 236 M C -0.430 175.333 176.300 -0.895 0.000 1.008 236 M CA -0.495 54.420 55.300 -0.642 0.000 0.937 236 M CB 2.034 34.452 32.600 -0.303 0.000 1.600 236 M HN 0.838 nan 8.290 nan 0.000 0.450 237 G N 1.490 109.935 108.800 -0.592 0.000 2.561 237 G HA2 0.697 4.666 3.960 0.015 0.000 0.310 237 G HA3 0.697 4.666 3.960 0.015 0.000 0.310 237 G C -2.014 172.798 174.900 -0.147 0.000 1.292 237 G CA -0.527 44.358 45.100 -0.358 0.000 0.811 237 G HN 0.469 nan 8.290 nan 0.000 0.482 238 V N -0.203 119.677 119.914 -0.057 0.000 2.667 238 V HA 0.675 4.804 4.120 0.015 0.000 0.308 238 V C 0.354 176.379 176.094 -0.115 0.000 1.048 238 V CA -0.443 61.820 62.300 -0.061 0.000 0.928 238 V CB 0.904 32.707 31.823 -0.034 0.000 1.004 238 V HN 1.361 nan 8.190 nan 0.000 0.444 239 C N 2.685 121.847 119.300 -0.230 0.000 3.154 239 C HA 0.949 5.418 4.460 0.015 0.000 0.312 239 C C -0.857 173.864 174.990 -0.448 0.000 1.349 239 C CA -0.659 58.058 59.018 -0.502 0.000 1.518 239 C CB 1.561 28.732 27.740 -0.948 0.000 1.934 239 C HN 0.997 nan 8.230 nan 0.000 0.462 240 Q N 0.601 120.076 119.800 -0.542 0.000 2.438 240 Q HA 0.552 4.901 4.340 0.015 0.000 0.272 240 Q C -1.808 174.147 176.000 -0.075 0.000 0.994 240 Q CA -0.565 55.048 55.803 -0.315 0.000 0.887 240 Q CB 1.822 30.296 28.738 -0.441 0.000 1.432 240 Q HN 0.894 nan 8.270 nan 0.000 0.392 241 L N 3.674 124.919 121.223 0.037 0.000 2.453 241 L HA 0.446 4.795 4.340 0.015 0.000 0.261 241 L C -1.803 175.190 176.870 0.204 0.000 1.179 241 L CA -1.721 53.206 54.840 0.145 0.000 0.813 241 L CB 0.344 42.340 42.059 -0.105 0.000 1.110 241 L HN 0.568 nan 8.230 nan 0.000 0.466 242 P HA -0.029 nan 4.420 nan 0.000 0.268 242 P C -0.454 176.961 177.300 0.192 0.000 1.204 242 P CA -0.152 63.047 63.100 0.164 0.000 0.768 242 P CB 0.973 32.742 31.700 0.116 0.000 0.842 243 S N 2.219 117.983 115.700 0.107 0.000 2.575 243 S HA -0.004 4.475 4.470 0.015 0.000 0.295 243 S C 0.332 174.944 174.600 0.020 0.000 1.267 243 S CA -0.049 58.175 58.200 0.039 0.000 1.074 243 S CB -0.349 62.862 63.200 0.019 0.000 0.829 243 S HN 0.335 nan 8.310 nan 0.000 0.497 244 K N 3.823 124.184 120.400 -0.064 0.000 2.144 244 K HA 0.320 4.649 4.320 0.015 0.000 0.270 244 K C -0.349 176.219 176.600 -0.053 0.000 1.005 244 K CA -0.292 55.962 56.287 -0.055 0.000 0.932 244 K CB 0.474 32.882 32.500 -0.154 0.000 1.021 244 K HN 0.684 nan 8.250 nan 0.000 0.462 245 N N 3.036 121.722 118.700 -0.023 0.000 2.518 245 N HA 0.077 4.826 4.740 0.015 0.000 0.266 245 N C -0.465 175.028 175.510 -0.030 0.000 1.196 245 N CA 0.367 53.405 53.050 -0.019 0.000 0.947 245 N CB 0.633 39.116 38.487 -0.006 0.000 1.098 245 N HN 0.658 nan 8.380 nan 0.000 0.450 246 D N -0.566 119.818 120.400 -0.027 0.000 3.958 246 D HA -0.234 4.414 4.640 0.015 0.000 0.210 246 D C -0.425 175.851 176.300 -0.041 0.000 1.329 246 D CA 1.714 55.698 54.000 -0.027 0.000 2.355 246 D CB -0.815 39.973 40.800 -0.019 0.000 1.233 246 D HN 0.705 nan 8.370 nan 0.000 0.407 247 E N 1.399 121.563 120.200 -0.060 0.000 2.392 247 E HA 0.215 4.574 4.350 0.015 0.000 0.256 247 E C 0.560 177.090 176.600 -0.118 0.000 1.145 247 E CA -0.292 56.055 56.400 -0.088 0.000 0.929 247 E CB 0.843 30.473 29.700 -0.116 0.000 0.998 247 E HN 0.158 nan 8.360 nan 0.000 0.442 248 K N 1.784 122.110 120.400 -0.124 0.000 2.237 248 K HA -0.004 4.325 4.320 0.015 0.000 0.270 248 K C -0.105 176.364 176.600 -0.218 0.000 1.015 248 K CA -0.275 55.938 56.287 -0.122 0.000 0.949 248 K CB 0.528 32.982 32.500 -0.077 0.000 0.976 248 K HN 0.466 nan 8.250 nan 0.000 0.472 249 E N 2.559 122.661 120.200 -0.163 0.000 2.415 249 E HA -0.063 4.295 4.350 0.015 0.000 0.262 249 E C -0.959 175.530 176.600 -0.185 0.000 1.038 249 E CA -0.196 56.090 56.400 -0.190 0.000 0.921 249 E CB 0.158 29.816 29.700 -0.069 0.000 0.950 249 E HN 0.314 nan 8.360 nan 0.000 0.438 250 Y N 1.882 122.156 120.300 -0.042 0.000 2.597 250 Y HA 0.107 4.668 4.550 0.017 0.000 0.336 250 Y C -1.768 174.073 175.900 -0.099 0.000 1.216 250 Y CA -1.877 56.193 58.100 -0.050 0.000 1.463 250 Y CB -0.173 38.262 38.460 -0.043 0.000 1.303 250 Y HN 0.475 nan 8.280 nan 0.000 0.576 251 P HA 0.010 nan 4.420 nan 0.000 0.270 251 P C -1.058 176.211 177.300 -0.052 0.000 1.223 251 P CA -0.006 63.121 63.100 0.046 0.000 0.785 251 P CB 0.400 32.151 31.700 0.085 0.000 0.923 252 H N 1.566 120.576 119.070 -0.100 0.000 2.848 252 H HA 0.233 4.798 4.556 0.014 0.000 0.317 252 H C 0.582 175.839 175.328 -0.119 0.000 1.046 252 H CA 0.453 56.349 56.048 -0.255 0.000 1.470 252 H CB 0.289 29.597 29.762 -0.757 0.000 1.483 252 H HN 0.104 nan 8.280 nan 0.000 0.548 253 R N 2.642 123.120 120.500 -0.036 0.000 2.732 253 R HA 0.447 4.796 4.340 0.015 0.000 0.278 253 R C 0.114 176.372 176.300 -0.070 0.000 0.976 253 R CA -1.069 55.019 56.100 -0.019 0.000 0.963 253 R CB 1.213 31.469 30.300 -0.073 0.000 1.150 253 R HN 0.547 nan 8.270 nan 0.000 0.478 254 R N 1.173 121.592 120.500 -0.135 0.000 2.490 254 R HA 0.462 4.811 4.340 0.015 0.000 0.278 254 R C -0.000 176.207 176.300 -0.155 0.000 1.069 254 R CA -0.441 55.518 56.100 -0.235 0.000 1.080 254 R CB 0.655 30.720 30.300 -0.391 0.000 1.030 254 R HN 0.664 nan 8.270 nan 0.000 0.491 255 I N 1.488 121.981 120.570 -0.129 0.000 2.680 255 I HA 0.234 4.413 4.170 0.015 0.000 0.291 255 I C -1.613 174.501 176.117 -0.006 0.000 1.244 255 I CA -0.530 60.740 61.300 -0.049 0.000 1.042 255 I CB 2.383 40.378 38.000 -0.009 0.000 1.277 255 I HN 0.435 nan 8.210 nan 0.000 0.423 256 D N 8.700 129.104 120.400 0.007 0.000 2.629 256 D HA 0.514 5.163 4.640 0.015 0.000 0.250 256 D C -0.639 175.708 176.300 0.078 0.000 1.126 256 D CA -0.037 53.980 54.000 0.029 0.000 0.852 256 D CB 2.808 43.578 40.800 -0.049 0.000 1.335 256 D HN 0.360 nan 8.370 nan 0.000 0.518 257 I N 1.500 122.189 120.570 0.198 0.000 2.404 257 I HA 0.380 4.559 4.170 0.015 0.000 0.293 257 I C 0.167 176.340 176.117 0.094 0.000 0.992 257 I CA -0.695 60.676 61.300 0.119 0.000 1.149 257 I CB 1.970 40.021 38.000 0.085 0.000 1.315 257 I HN -0.018 nan 8.210 nan 0.000 0.446 258 R N 5.717 126.237 120.500 0.032 0.000 2.502 258 R HA 0.468 4.816 4.340 0.015 0.000 0.300 258 R C -1.605 174.750 176.300 0.093 0.000 0.984 258 R CA -0.854 55.271 56.100 0.042 0.000 0.882 258 R CB 1.723 31.993 30.300 -0.050 0.000 1.180 258 R HN 0.494 nan 8.270 nan 0.000 0.444 259 L N 6.397 127.696 121.223 0.126 0.000 2.331 259 L HA 0.498 4.847 4.340 0.015 0.000 0.278 259 L C -1.086 175.974 176.870 0.317 0.000 1.106 259 L CA 0.283 55.236 54.840 0.188 0.000 0.824 259 L CB 0.825 42.955 42.059 0.118 0.000 1.142 259 L HN 0.582 nan 8.230 nan 0.000 0.443 260 I N 5.715 126.513 120.570 0.380 0.000 2.686 260 I HA 0.437 4.616 4.170 0.015 0.000 0.295 260 I C -2.340 173.935 176.117 0.262 0.000 1.114 260 I CA -2.044 59.477 61.300 0.368 0.000 1.038 260 I CB 2.113 40.329 38.000 0.360 0.000 1.238 260 I HN 0.464 nan 8.210 nan 0.000 0.420 261 P HA 0.125 nan 4.420 nan 0.000 0.270 261 P C 0.063 177.333 177.300 -0.051 0.000 1.223 261 P CA -0.282 62.583 63.100 -0.393 0.000 0.785 261 P CB 0.639 31.984 31.700 -0.592 0.000 0.923 262 K N 0.887 121.253 120.400 -0.056 0.000 2.283 262 K HA -0.108 4.221 4.320 0.015 0.000 0.202 262 K C 0.883 177.558 176.600 0.125 0.000 1.048 262 K CA 1.243 57.561 56.287 0.052 0.000 0.948 262 K CB -0.218 32.301 32.500 0.032 0.000 0.742 262 K HN 0.528 nan 8.250 nan 0.000 0.458 263 D N 0.662 121.090 120.400 0.048 0.000 2.194 263 D HA -0.111 4.538 4.640 0.015 0.000 0.204 263 D C 1.202 177.562 176.300 0.100 0.000 0.964 263 D CA 1.008 55.046 54.000 0.063 0.000 0.846 263 D CB 0.182 40.983 40.800 0.001 0.000 0.962 263 D HN 0.332 nan 8.370 nan 0.000 0.490 264 Q N -0.878 118.990 119.800 0.112 0.000 2.194 264 Q HA 0.059 4.408 4.340 0.015 0.000 0.214 264 Q C 0.989 177.105 176.000 0.193 0.000 0.838 264 Q CA -0.333 55.565 55.803 0.158 0.000 0.972 264 Q CB 0.492 29.354 28.738 0.206 0.000 1.131 264 Q HN 0.213 nan 8.270 nan 0.000 0.498 265 Y N 0.387 120.720 120.300 0.054 0.000 2.090 265 Y HA -0.285 4.285 4.550 0.033 0.000 0.274 265 Y C 1.496 177.378 175.900 -0.029 0.000 1.110 265 Y CA 1.706 59.793 58.100 -0.021 0.000 1.092 265 Y CB -0.366 38.003 38.460 -0.151 0.000 0.992 265 Y HN 0.037 nan 8.280 nan 0.000 0.479 266 Y N -1.029 119.295 120.300 0.039 0.000 2.256 266 Y HA -0.279 4.266 4.550 -0.007 0.000 0.288 266 Y C 3.046 178.915 175.900 -0.051 0.000 1.155 266 Y CA 1.646 59.709 58.100 -0.062 0.000 1.203 266 Y CB -1.118 37.372 38.460 0.049 0.000 0.980 266 Y HN 0.393 nan 8.280 nan 0.000 0.530 267 C N -0.193 119.181 119.300 0.123 0.000 2.450 267 C HA 0.026 4.495 4.460 0.015 0.000 0.279 267 C C 2.861 177.865 174.990 0.024 0.000 1.335 267 C CA 1.345 60.391 59.018 0.046 0.000 1.749 267 C CB -1.423 26.334 27.740 0.028 0.000 1.963 267 C HN 0.649 nan 8.230 nan 0.000 0.501 268 G N -0.379 108.443 108.800 0.037 0.000 2.551 268 G HA2 0.052 4.021 3.960 0.015 0.000 0.216 268 G HA3 0.052 4.021 3.960 0.015 0.000 0.216 268 G C 1.617 176.632 174.900 0.191 0.000 1.137 268 G CA 1.014 46.175 45.100 0.101 0.000 0.798 268 G HN 0.431 nan 8.290 nan 0.000 0.536 269 V N 1.692 121.603 119.914 -0.005 0.000 2.283 269 V HA -0.133 3.995 4.120 0.015 0.000 0.243 269 V C 2.851 179.002 176.094 0.095 0.000 1.039 269 V CA 1.858 64.140 62.300 -0.029 0.000 1.016 269 V CB -0.527 31.146 31.823 -0.250 0.000 0.650 269 V HN 0.478 nan 8.190 nan 0.000 0.449 270 L N -0.852 120.429 121.223 0.096 0.000 2.127 270 L HA -0.187 4.162 4.340 0.015 0.000 0.211 270 L C 2.377 179.323 176.870 0.125 0.000 1.089 270 L CA 2.198 57.115 54.840 0.128 0.000 0.757 270 L CB -1.567 40.564 42.059 0.120 0.000 0.899 270 L HN 0.339 nan 8.230 nan 0.000 0.434 271 Y N 0.203 120.472 120.300 -0.050 0.000 2.133 271 Y HA -0.103 4.455 4.550 0.013 0.000 0.287 271 Y C 2.028 177.789 175.900 -0.232 0.000 1.134 271 Y CA 1.344 59.326 58.100 -0.197 0.000 1.133 271 Y CB -0.414 37.791 38.460 -0.424 0.000 0.987 271 Y HN 0.107 nan 8.280 nan 0.000 0.502 272 F N -0.487 119.453 119.950 -0.016 0.000 2.748 272 F HA -0.028 4.503 4.527 0.006 0.000 0.299 272 F C 2.206 177.963 175.800 -0.071 0.000 1.154 272 F CA 1.184 59.132 58.000 -0.086 0.000 1.446 272 F CB -0.631 38.386 39.000 0.029 0.000 1.112 272 F HN -0.041 nan 8.300 nan 0.000 0.584 273 T N -0.735 113.869 114.554 0.083 0.000 2.985 273 T HA 0.300 4.658 4.350 0.015 0.000 0.266 273 T C 1.202 175.890 174.700 -0.020 0.000 1.076 273 T CA 0.948 63.077 62.100 0.048 0.000 1.135 273 T CB -0.595 68.301 68.868 0.048 0.000 0.890 273 T HN 0.485 nan 8.240 nan 0.000 0.480 274 G N 0.833 109.598 108.800 -0.060 0.000 2.728 274 G HA2 -0.133 3.836 3.960 0.015 0.000 0.294 274 G HA3 -0.133 3.836 3.960 0.015 0.000 0.294 274 G C -0.166 174.708 174.900 -0.044 0.000 1.342 274 G CA -0.520 44.541 45.100 -0.065 0.000 0.866 274 G HN 0.371 nan 8.290 nan 0.000 0.534 275 S N 0.008 115.720 115.700 0.021 0.000 2.694 275 S HA 0.497 4.976 4.470 0.015 0.000 0.278 275 S C 1.672 176.309 174.600 0.062 0.000 1.152 275 S CA 0.348 58.566 58.200 0.030 0.000 1.010 275 S CB 1.040 64.258 63.200 0.030 0.000 1.104 275 S HN 0.923 nan 8.310 nan 0.000 0.547 276 D N 0.497 120.909 120.400 0.020 0.000 2.178 276 D HA -0.125 4.524 4.640 0.015 0.000 0.202 276 D C 1.571 177.902 176.300 0.052 0.000 0.974 276 D CA 1.186 55.190 54.000 0.007 0.000 0.841 276 D CB -0.195 40.606 40.800 0.003 0.000 0.953 276 D HN 0.464 nan 8.370 nan 0.000 0.478 277 I N -0.420 120.200 120.570 0.084 0.000 2.406 277 I HA -0.100 4.079 4.170 0.015 0.000 0.249 277 I C 2.384 178.588 176.117 0.145 0.000 1.122 277 I CA 0.332 61.690 61.300 0.096 0.000 1.431 277 I CB -0.320 37.734 38.000 0.091 0.000 1.087 277 I HN -0.149 nan 8.210 nan 0.000 0.424 278 F N 2.247 122.219 119.950 0.035 0.000 2.171 278 F HA -0.225 4.372 4.527 0.117 0.000 0.300 278 F C 2.376 178.240 175.800 0.106 0.000 1.090 278 F CA 1.588 59.636 58.000 0.079 0.000 1.293 278 F CB -0.179 38.856 39.000 0.059 0.000 1.013 278 F HN 0.085 nan 8.300 nan 0.000 0.486 279 N N 0.467 119.248 118.700 0.134 0.000 2.188 279 N HA -0.152 4.597 4.740 0.015 0.000 0.184 279 N C 1.792 177.304 175.510 0.003 0.000 1.018 279 N CA 0.978 54.059 53.050 0.053 0.000 0.858 279 N CB -0.232 38.287 38.487 0.054 0.000 0.989 279 N HN 0.275 nan 8.380 nan 0.000 0.426 280 K N 1.363 121.774 120.400 0.019 0.000 2.025 280 K HA 0.010 4.339 4.320 0.015 0.000 0.207 280 K C 1.541 178.140 176.600 -0.002 0.000 1.049 280 K CA 0.755 57.050 56.287 0.014 0.000 0.933 280 K CB -0.523 31.994 32.500 0.030 0.000 0.714 280 K HN 0.229 nan 8.250 nan 0.000 0.438 281 N N 0.845 119.546 118.700 0.001 0.000 2.223 281 N HA -0.127 4.622 4.740 0.015 0.000 0.185 281 N C 1.789 177.291 175.510 -0.015 0.000 1.016 281 N CA 0.983 54.056 53.050 0.037 0.000 0.863 281 N CB -0.138 38.401 38.487 0.087 0.000 0.983 281 N HN 0.204 nan 8.380 nan 0.000 0.429 282 M N 0.284 119.792 119.600 -0.153 0.000 2.388 282 M HA 0.021 4.510 4.480 0.015 0.000 0.265 282 M C 2.112 178.283 176.300 -0.216 0.000 1.088 282 M CA 0.753 55.864 55.300 -0.315 0.000 1.134 282 M CB 0.312 32.722 32.600 -0.316 0.000 1.384 282 M HN -0.040 nan 8.290 nan 0.000 0.447 283 R N -0.151 120.284 120.500 -0.109 0.000 2.093 283 R HA -0.022 4.326 4.340 0.015 0.000 0.224 283 R C 1.958 178.222 176.300 -0.061 0.000 1.101 283 R CA 1.339 57.397 56.100 -0.069 0.000 0.979 283 R CB -0.156 30.126 30.300 -0.030 0.000 0.877 283 R HN 0.412 nan 8.270 nan 0.000 0.441 284 A N -0.317 122.477 122.820 -0.044 0.000 1.897 284 A HA -0.191 4.137 4.320 0.015 0.000 0.215 284 A C 1.900 179.455 177.584 -0.048 0.000 1.181 284 A CA 1.623 53.644 52.037 -0.028 0.000 0.620 284 A CB -0.757 18.246 19.000 0.005 0.000 0.821 284 A HN 0.562 nan 8.150 nan 0.000 0.443 285 H N -0.239 118.722 119.070 -0.181 0.000 2.423 285 H HA 0.090 4.659 4.556 0.023 0.000 0.297 285 H C 2.119 177.292 175.328 -0.259 0.000 1.075 285 H CA 1.507 57.399 56.048 -0.261 0.000 1.342 285 H CB -0.077 29.363 29.762 -0.538 0.000 1.395 285 H HN 0.416 nan 8.280 nan 0.000 0.530 286 A N 0.383 123.112 122.820 -0.151 0.000 1.902 286 A HA -0.103 4.226 4.320 0.015 0.000 0.217 286 A C 2.355 179.932 177.584 -0.012 0.000 1.181 286 A CA 1.423 53.417 52.037 -0.072 0.000 0.623 286 A CB -0.728 18.234 19.000 -0.062 0.000 0.818 286 A HN 0.476 nan 8.150 nan 0.000 0.443 287 L N -0.710 120.480 121.223 -0.056 0.000 2.201 287 L HA -0.156 4.192 4.340 0.015 0.000 0.212 287 L C 2.452 179.270 176.870 -0.088 0.000 1.105 287 L CA 1.181 55.987 54.840 -0.056 0.000 0.775 287 L CB -0.553 41.475 42.059 -0.052 0.000 0.913 287 L HN 0.469 nan 8.230 nan 0.000 0.440 288 E N 0.045 120.160 120.200 -0.141 0.000 2.153 288 E HA -0.190 4.169 4.350 0.015 0.000 0.194 288 E C 1.975 178.488 176.600 -0.146 0.000 0.988 288 E CA 0.821 57.121 56.400 -0.168 0.000 0.811 288 E CB 0.134 29.667 29.700 -0.278 0.000 0.746 288 E HN 0.313 nan 8.360 nan 0.000 0.466 289 K N -1.043 119.282 120.400 -0.124 0.000 2.211 289 K HA 0.052 4.381 4.320 0.015 0.000 0.201 289 K C 1.410 177.972 176.600 -0.064 0.000 1.052 289 K CA 1.013 57.285 56.287 -0.025 0.000 0.973 289 K CB 0.882 33.456 32.500 0.123 0.000 0.766 289 K HN 0.270 nan 8.250 nan 0.000 0.466 290 G N 0.393 109.126 108.800 -0.110 0.000 2.240 290 G HA2 -0.094 3.875 3.960 0.015 0.000 0.181 290 G HA3 -0.094 3.875 3.960 0.015 0.000 0.181 290 G C -0.318 174.289 174.900 -0.489 0.000 1.028 290 G CA -0.663 44.255 45.100 -0.303 0.000 0.760 290 G HN 0.090 nan 8.290 nan 0.000 0.508 291 F N 0.170 120.078 119.950 -0.070 0.000 2.575 291 F HA 0.849 5.392 4.527 0.026 0.000 0.330 291 F C 0.448 176.193 175.800 -0.091 0.000 1.056 291 F CA -0.710 57.241 58.000 -0.081 0.000 0.964 291 F CB 2.541 41.484 39.000 -0.094 0.000 1.258 291 F HN -0.031 nan 8.300 nan 0.000 0.484 292 T N 2.718 117.339 114.554 0.112 0.000 2.937 292 T HA 0.585 4.944 4.350 0.015 0.000 0.297 292 T C -0.852 173.846 174.700 -0.003 0.000 0.991 292 T CA -0.430 61.685 62.100 0.024 0.000 0.990 292 T CB 0.309 69.174 68.868 -0.005 0.000 0.991 292 T HN 0.422 nan 8.240 nan 0.000 0.440 293 I N 5.717 126.267 120.570 -0.033 0.000 2.472 293 I HA 0.367 4.546 4.170 0.015 0.000 0.290 293 I C 1.041 177.111 176.117 -0.078 0.000 1.016 293 I CA -0.453 60.808 61.300 -0.065 0.000 1.348 293 I CB 0.914 38.869 38.000 -0.075 0.000 1.417 293 I HN 0.730 nan 8.210 nan 0.000 0.521 294 N N 6.097 124.735 118.700 -0.103 0.000 2.547 294 N HA 0.041 4.789 4.740 0.015 0.000 0.285 294 N C 0.472 175.812 175.510 -0.282 0.000 1.600 294 N CA -0.110 52.867 53.050 -0.122 0.000 0.872 294 N CB 0.739 39.221 38.487 -0.007 0.000 1.412 294 N HN 0.915 nan 8.380 nan 0.000 0.489 295 E N 0.045 119.978 120.200 -0.445 0.000 5.003 295 E HA -0.386 3.973 4.350 0.015 0.000 0.166 295 E C -0.260 176.023 176.600 -0.529 0.000 1.244 295 E CA 2.073 58.015 56.400 -0.763 0.000 2.281 295 E CB -1.472 27.438 29.700 -1.317 0.000 1.825 295 E HN 0.492 nan 8.360 nan 0.000 0.420 296 Y N 0.827 121.046 120.300 -0.135 0.000 2.205 296 Y HA 0.140 4.703 4.550 0.021 0.000 0.292 296 Y C 1.920 177.791 175.900 -0.048 0.000 1.119 296 Y CA 1.239 59.304 58.100 -0.058 0.000 1.117 296 Y CB 0.034 38.468 38.460 -0.043 0.000 1.037 296 Y HN 0.300 nan 8.280 nan 0.000 0.510 297 T N -2.148 112.469 114.554 0.105 0.000 2.831 297 T HA 0.545 4.904 4.350 0.015 0.000 0.287 297 T C -1.311 173.369 174.700 -0.033 0.000 1.070 297 T CA -0.825 61.290 62.100 0.025 0.000 1.010 297 T CB 1.961 70.847 68.868 0.030 0.000 1.264 297 T HN -0.045 nan 8.240 nan 0.000 0.532 298 I N 0.663 121.187 120.570 -0.076 0.000 2.382 298 I HA 0.533 4.712 4.170 0.015 0.000 0.286 298 I C -0.642 175.457 176.117 -0.031 0.000 1.002 298 I CA -1.019 60.218 61.300 -0.106 0.000 1.135 298 I CB 0.998 38.822 38.000 -0.293 0.000 1.288 298 I HN 0.625 nan 8.210 nan 0.000 0.448 299 R N 8.400 128.917 120.500 0.030 0.000 2.445 299 R HA 0.531 4.880 4.340 0.015 0.000 0.308 299 R C -2.511 173.823 176.300 0.057 0.000 0.961 299 R CA -1.736 54.388 56.100 0.041 0.000 0.862 299 R CB 1.474 31.778 30.300 0.008 0.000 1.144 299 R HN 0.410 nan 8.270 nan 0.000 0.447 300 P HA 0.095 nan 4.420 nan 0.000 0.274 300 P C -0.641 176.559 177.300 -0.167 0.000 1.504 300 P CA -0.630 62.349 63.100 -0.202 0.000 1.011 300 P CB 0.488 32.084 31.700 -0.173 0.000 1.366 301 L N 2.153 123.274 121.223 -0.171 0.000 2.476 301 L HA 0.674 5.023 4.340 0.015 0.000 0.264 301 L C 0.866 177.661 176.870 -0.125 0.000 1.224 301 L CA 0.113 54.882 54.840 -0.118 0.000 0.821 301 L CB -0.960 41.042 42.059 -0.095 0.000 1.101 301 L HN 0.280 nan 8.230 nan 0.000 0.488 302 G N -0.217 108.532 108.800 -0.086 0.000 2.531 302 G HA2 0.456 4.425 3.960 0.015 0.000 0.281 302 G HA3 0.456 4.425 3.960 0.015 0.000 0.281 302 G C 0.886 175.744 174.900 -0.070 0.000 1.382 302 G CA -0.277 44.777 45.100 -0.076 0.000 1.045 302 G HN 1.086 nan 8.290 nan 0.000 0.533 303 V N -2.041 117.839 119.914 -0.057 0.000 2.594 303 V HA -0.065 4.064 4.120 0.015 0.000 0.253 303 V C 2.233 178.301 176.094 -0.042 0.000 1.069 303 V CA 2.394 64.665 62.300 -0.049 0.000 1.082 303 V CB -1.209 30.590 31.823 -0.040 0.000 0.680 303 V HN 0.757 nan 8.190 nan 0.000 0.469 304 T N -3.407 111.124 114.554 -0.039 0.000 3.086 304 T HA 0.519 4.878 4.350 0.015 0.000 0.250 304 T C 1.538 176.217 174.700 -0.034 0.000 1.074 304 T CA 0.688 62.768 62.100 -0.033 0.000 0.988 304 T CB 0.448 69.300 68.868 -0.027 0.000 0.988 304 T HN 1.552 nan 8.240 nan 0.000 0.530 305 G N 0.881 109.655 108.800 -0.042 0.000 2.144 305 G HA2 -0.201 3.768 3.960 0.015 0.000 0.218 305 G HA3 -0.201 3.768 3.960 0.015 0.000 0.218 305 G C -0.028 174.849 174.900 -0.040 0.000 0.988 305 G CA -0.250 44.824 45.100 -0.043 0.000 0.659 305 G HN 0.634 nan 8.290 nan 0.000 0.522 306 V N 1.907 121.798 119.914 -0.039 0.000 2.370 306 V HA 0.577 4.706 4.120 0.015 0.000 0.257 306 V C 1.222 177.293 176.094 -0.039 0.000 1.064 306 V CA -0.077 62.203 62.300 -0.033 0.000 0.975 306 V CB 0.469 32.275 31.823 -0.029 0.000 1.067 306 V HN 1.108 nan 8.190 nan 0.000 0.485 307 A N 4.878 127.677 122.820 -0.034 0.000 2.511 307 A HA 0.571 4.900 4.320 0.015 0.000 0.242 307 A C 0.970 178.537 177.584 -0.028 0.000 1.069 307 A CA 0.597 52.614 52.037 -0.035 0.000 0.763 307 A CB 0.180 19.166 19.000 -0.024 0.000 1.001 307 A HN 0.940 nan 8.150 nan 0.000 0.498 308 G N 0.496 109.277 108.800 -0.031 0.000 2.606 308 G HA2 0.479 4.448 3.960 0.015 0.000 0.262 308 G HA3 0.479 4.448 3.960 0.015 0.000 0.262 308 G C -0.238 174.658 174.900 -0.007 0.000 1.394 308 G CA -0.430 44.658 45.100 -0.020 0.000 1.044 308 G HN 0.798 nan 8.290 nan 0.000 0.553 309 E N 0.753 120.953 120.200 0.001 0.000 2.351 309 E HA 0.277 4.636 4.350 0.015 0.000 0.266 309 E C -2.150 174.460 176.600 0.017 0.000 1.031 309 E CA -1.239 55.166 56.400 0.008 0.000 0.911 309 E CB 0.536 30.243 29.700 0.012 0.000 0.986 309 E HN -0.002 nan 8.360 nan 0.000 0.446 310 P HA -0.045 nan 4.420 nan 0.000 0.260 310 P C -0.749 176.560 177.300 0.015 0.000 1.185 310 P CA 0.403 63.508 63.100 0.008 0.000 0.763 310 P CB 0.299 32.000 31.700 0.001 0.000 0.776 311 L N 6.515 127.744 121.223 0.010 0.000 2.397 311 L HA 0.262 4.610 4.340 0.015 0.000 0.271 311 L C -1.735 175.145 176.870 0.017 0.000 1.148 311 L CA -2.046 52.821 54.840 0.044 0.000 0.825 311 L CB -0.100 42.016 42.059 0.096 0.000 1.117 311 L HN 0.212 nan 8.230 nan 0.000 0.456 312 P HA 0.065 nan 4.420 nan 0.000 0.265 312 P C -1.033 176.333 177.300 0.110 0.000 1.193 312 P CA 0.070 63.222 63.100 0.087 0.000 0.765 312 P CB 0.684 32.441 31.700 0.095 0.000 0.823 313 V N 3.235 123.194 119.914 0.074 0.000 2.789 313 V HA 0.337 4.466 4.120 0.015 0.000 0.311 313 V C 0.171 176.310 176.094 0.075 0.000 1.073 313 V CA -0.194 62.151 62.300 0.075 0.000 0.921 313 V CB 2.418 34.262 31.823 0.035 0.000 1.009 313 V HN 0.559 nan 8.190 nan 0.000 0.426 314 D N 1.143 121.544 120.400 0.001 0.000 2.480 314 D HA 0.251 4.900 4.640 0.015 0.000 0.276 314 D C -0.060 175.931 176.300 -0.516 0.000 1.294 314 D CA 0.290 54.236 54.000 -0.091 0.000 0.829 314 D CB 1.604 42.373 40.800 -0.053 0.000 1.242 314 D HN 0.541 nan 8.370 nan 0.000 0.513 315 S N -0.516 114.902 115.700 -0.471 0.000 2.672 315 S HA 0.167 4.646 4.470 0.015 0.000 0.271 315 S C 0.647 175.089 174.600 -0.263 0.000 1.171 315 S CA -0.623 57.188 58.200 -0.650 0.000 0.817 315 S CB 2.654 65.610 63.200 -0.405 0.000 1.150 315 S HN -0.153 nan 8.310 nan 0.000 0.478 316 E N 1.419 121.514 120.200 -0.175 0.000 2.028 316 E HA -0.074 4.285 4.350 0.015 0.000 0.190 316 E C 1.619 178.203 176.600 -0.027 0.000 0.984 316 E CA 0.966 57.362 56.400 -0.007 0.000 0.800 316 E CB -0.134 29.623 29.700 0.095 0.000 0.758 316 E HN 0.491 nan 8.360 nan 0.000 0.448 317 K N 1.040 121.370 120.400 -0.116 0.000 2.365 317 K HA -0.122 4.207 4.320 0.015 0.000 0.199 317 K C 1.774 178.440 176.600 0.110 0.000 1.045 317 K CA 0.719 57.097 56.287 0.151 0.000 0.962 317 K CB 0.091 32.557 32.500 -0.056 0.000 0.759 317 K HN -0.017 nan 8.250 nan 0.000 0.469 318 D N 0.961 121.351 120.400 -0.016 0.000 2.158 318 D HA -0.202 4.447 4.640 0.015 0.000 0.197 318 D C 1.785 178.167 176.300 0.137 0.000 0.995 318 D CA 0.989 55.002 54.000 0.022 0.000 0.846 318 D CB 0.139 40.930 40.800 -0.015 0.000 0.941 318 D HN 0.252 nan 8.370 nan 0.000 0.456 319 I N -0.141 120.437 120.570 0.013 0.000 2.439 319 I HA -0.141 4.038 4.170 0.015 0.000 0.251 319 I C 1.854 177.982 176.117 0.017 0.000 1.139 319 I CA 0.900 62.173 61.300 -0.044 0.000 1.438 319 I CB -0.468 37.362 38.000 -0.284 0.000 1.085 319 I HN -0.056 nan 8.210 nan 0.000 0.427 320 F N 0.355 120.422 119.950 0.195 0.000 2.407 320 F HA -0.106 4.327 4.527 -0.158 0.000 0.299 320 F C 1.170 177.059 175.800 0.149 0.000 1.097 320 F CA 0.363 58.496 58.000 0.221 0.000 1.422 320 F CB -0.282 38.895 39.000 0.295 0.000 1.067 320 F HN 0.034 nan 8.300 nan 0.000 0.539 321 D N -0.926 119.609 120.400 0.225 0.000 2.870 321 D HA 0.023 4.672 4.640 0.015 0.000 0.241 321 D C 0.007 176.169 176.300 -0.229 0.000 1.234 321 D CA 0.568 54.575 54.000 0.013 0.000 0.844 321 D CB -0.170 40.584 40.800 -0.075 0.000 1.051 321 D HN 0.334 nan 8.370 nan 0.000 0.469 322 Y N -0.990 119.258 120.300 -0.086 0.000 2.855 322 Y HA 0.145 4.699 4.550 0.006 0.000 0.251 322 Y C 1.724 177.482 175.900 -0.237 0.000 1.152 322 Y CA -0.269 57.638 58.100 -0.320 0.000 1.201 322 Y CB 0.368 38.380 38.460 -0.747 0.000 1.392 322 Y HN -0.035 nan 8.280 nan 0.000 0.470 323 I N -1.222 119.367 120.570 0.033 0.000 3.855 323 I HA 0.264 4.443 4.170 0.015 0.000 0.327 323 I C -0.110 176.131 176.117 0.205 0.000 1.359 323 I CA 0.040 61.388 61.300 0.080 0.000 1.142 323 I CB 0.065 38.037 38.000 -0.048 0.000 1.041 323 I HN 0.085 nan 8.210 nan 0.000 0.403 324 Q N -0.678 119.261 119.800 0.231 0.000 2.468 324 Q HA -0.183 4.166 4.340 0.015 0.000 0.256 324 Q C -0.848 175.402 176.000 0.417 0.000 0.984 324 Q CA 1.210 57.178 55.803 0.275 0.000 1.110 324 Q CB -1.925 26.964 28.738 0.251 0.000 1.527 324 Q HN 0.768 nan 8.270 nan 0.000 0.535 325 W N 1.196 122.585 121.300 0.149 0.000 2.509 325 W HA 0.470 5.124 4.660 -0.011 0.000 0.351 325 W C 0.764 177.269 176.519 -0.024 0.000 1.107 325 W CA -1.169 56.194 57.345 0.030 0.000 1.264 325 W CB 0.703 30.193 29.460 0.050 0.000 1.312 325 W HN 0.058 nan 8.180 nan 0.000 0.608 326 K N 1.298 121.649 120.400 -0.082 0.000 2.106 326 K HA 0.340 4.669 4.320 0.015 0.000 0.246 326 K C -0.829 175.497 176.600 -0.456 0.000 0.987 326 K CA -0.793 55.406 56.287 -0.147 0.000 0.904 326 K CB 1.037 33.448 32.500 -0.149 0.000 1.071 326 K HN 0.506 nan 8.250 nan 0.000 0.453 327 Y N 1.964 122.056 120.300 -0.346 0.000 2.697 327 Y HA -0.004 4.601 4.550 0.091 0.000 0.349 327 Y C 0.003 175.693 175.900 -0.350 0.000 1.120 327 Y CA -0.289 57.603 58.100 -0.347 0.000 1.468 327 Y CB 0.423 38.899 38.460 0.026 0.000 1.182 327 Y HN 0.557 nan 8.280 nan 0.000 0.525 328 R N 5.725 125.734 120.500 -0.818 0.000 2.221 328 R HA 0.098 4.447 4.340 0.015 0.000 0.327 328 R C -0.350 175.529 176.300 -0.701 0.000 1.033 328 R CA -0.703 55.031 56.100 -0.609 0.000 0.887 328 R CB 0.487 30.537 30.300 -0.417 0.000 1.057 328 R HN 0.647 nan 8.270 nan 0.000 0.455 329 E N 5.075 124.923 120.200 -0.588 0.000 2.442 329 E HA -0.047 4.312 4.350 0.015 0.000 0.262 329 E C -1.783 174.593 176.600 -0.373 0.000 1.004 329 E CA -1.462 54.651 56.400 -0.478 0.000 0.928 329 E CB 0.824 30.355 29.700 -0.283 0.000 0.937 329 E HN 0.512 nan 8.360 nan 0.000 0.446 330 P HA -0.208 nan 4.420 nan 0.000 0.217 330 P C 1.078 178.237 177.300 -0.235 0.000 1.148 330 P CA 1.812 64.761 63.100 -0.251 0.000 0.828 330 P CB 0.136 31.748 31.700 -0.146 0.000 0.783 331 K N -1.273 119.007 120.400 -0.200 0.000 2.515 331 K HA -0.062 4.267 4.320 0.015 0.000 0.196 331 K C 0.542 177.041 176.600 -0.167 0.000 1.038 331 K CA 1.284 57.471 56.287 -0.165 0.000 0.967 331 K CB -0.308 32.109 32.500 -0.138 0.000 0.780 331 K HN 0.119 nan 8.250 nan 0.000 0.483 332 D N 0.814 121.087 120.400 -0.212 0.000 2.500 332 D HA 0.065 4.714 4.640 0.015 0.000 0.217 332 D C 0.529 176.688 176.300 -0.234 0.000 1.159 332 D CA -0.062 53.821 54.000 -0.195 0.000 0.828 332 D CB 0.449 41.134 40.800 -0.192 0.000 1.039 332 D HN 0.188 nan 8.370 nan 0.000 0.512 333 R N 1.219 121.499 120.500 -0.367 0.000 2.391 333 R HA 0.038 4.386 4.340 0.015 0.000 0.225 333 R C 1.886 178.012 176.300 -0.290 0.000 1.079 333 R CA 0.068 55.790 56.100 -0.629 0.000 1.147 333 R CB -0.100 29.534 30.300 -1.110 0.000 1.103 333 R HN 0.058 nan 8.270 nan 0.000 0.499 334 S N 0.431 116.054 115.700 -0.129 0.000 2.368 334 S HA -0.187 4.291 4.470 0.015 0.000 0.225 334 S C 0.801 175.431 174.600 0.050 0.000 1.030 334 S CA 0.903 59.079 58.200 -0.040 0.000 0.999 334 S CB -0.068 63.108 63.200 -0.040 0.000 0.844 334 S HN 0.572 nan 8.310 nan 0.000 0.459 335 E N 0.000 120.254 120.200 0.090 0.000 2.725 335 E HA 0.000 4.359 4.350 0.015 0.000 0.291 335 E CA 0.000 56.480 56.400 0.134 0.000 0.976 335 E CB 0.000 29.740 29.700 0.067 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440