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 1h0k_1_A DATA FIRST_RESID 23 DATA SEQUENCE MITAQAVLYT QHGEPKDVLF TQSFEIDDDN LAPNEVIVKT LGSPINPSDI DATA SEQUENCE NQIQGVYPSK PAKTTGFGTA EPAAPCGNEG LFEVIKVGSN VSSLEAGDWV DATA SEQUENCE IPSHVNFGTW RTHALGNDDD FIKLPNPAQS KANGKPNGLT INQGATISVN DATA SEQUENCE PLTAYLMLTH YVKLTPGKDW FIQNGGTSAV GKYASQIGKL LNFNSISVIR DATA SEQUENCE DRPNLDEVVA SLKELGATQV ITEDQNNSKE FGPTIKEWIK QSGGEAKLAL DATA SEQUENCE NCVGGKSSTG IARKLNNNGL MLTYGGMSFQ PVTIPTSLYI FKNFTSAGFW DATA SEQUENCE VTELLKNNKE LKTSTLNQII AWYEEGKLTD AKSIETLYDG TKPLHELYQD DATA SEQUENCE GVANSKDGKQ LITY 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 23 M HA 0.000 nan 4.480 nan 0.000 0.227 23 M C 0.000 176.254 176.300 -0.076 0.000 1.140 23 M CA 0.000 55.273 55.300 -0.046 0.000 0.988 23 M CB 0.000 32.580 32.600 -0.034 0.000 1.302 24 I N 1.924 122.419 120.570 -0.125 0.000 2.474 24 I HA 0.474 4.644 4.170 0.000 0.000 0.294 24 I C -0.399 175.574 176.117 -0.240 0.000 1.005 24 I CA -0.749 60.422 61.300 -0.214 0.000 1.113 24 I CB 2.370 40.162 38.000 -0.347 0.000 1.289 24 I HN 0.571 nan 8.210 nan 0.000 0.436 25 T N 5.731 120.162 114.554 -0.205 0.000 2.738 25 T HA 0.585 4.935 4.350 0.000 0.000 0.298 25 T C -0.003 174.565 174.700 -0.220 0.000 0.962 25 T CA -0.363 61.632 62.100 -0.175 0.000 0.972 25 T CB 0.870 69.703 68.868 -0.059 0.000 0.928 25 T HN 0.669 nan 8.240 nan 0.000 0.474 26 A N 3.878 126.450 122.820 -0.413 0.000 2.322 26 A HA 0.822 5.142 4.320 0.000 0.000 0.327 26 A C -0.643 176.809 177.584 -0.220 0.000 1.134 26 A CA -0.822 50.983 52.037 -0.387 0.000 0.831 26 A CB 1.092 19.547 19.000 -0.908 0.000 1.288 26 A HN 0.587 nan 8.150 nan 0.000 0.472 27 Q N -0.306 119.549 119.800 0.093 0.000 2.337 27 Q HA 0.659 5.000 4.340 0.000 0.000 0.270 27 Q C -0.908 175.308 176.000 0.361 0.000 1.043 27 Q CA -0.489 55.465 55.803 0.252 0.000 0.794 27 Q CB 2.133 30.970 28.738 0.165 0.000 1.281 27 Q HN 0.949 nan 8.270 nan 0.000 0.446 28 A N 1.595 124.612 122.820 0.328 0.000 2.401 28 A HA 0.691 5.012 4.320 0.000 0.000 0.310 28 A C -0.605 176.880 177.584 -0.165 0.000 1.075 28 A CA -0.642 51.410 52.037 0.025 0.000 0.746 28 A CB 1.457 20.255 19.000 -0.336 0.000 1.277 28 A HN 0.407 nan 8.150 nan 0.000 0.425 29 V N 3.310 123.119 119.914 -0.174 0.000 2.427 29 V HA 0.348 4.468 4.120 0.000 0.000 0.268 29 V C 0.001 175.842 176.094 -0.421 0.000 1.046 29 V CA 0.348 62.529 62.300 -0.200 0.000 0.970 29 V CB -0.123 31.688 31.823 -0.021 0.000 1.001 29 V HN 0.682 nan 8.190 nan 0.000 0.476 30 L N 5.594 126.395 121.223 -0.703 0.000 2.283 30 L HA 0.764 5.104 4.340 0.000 0.000 0.259 30 L C -0.956 175.488 176.870 -0.711 0.000 1.027 30 L CA -1.043 53.284 54.840 -0.856 0.000 0.828 30 L CB 2.276 43.705 42.059 -1.050 0.000 1.380 30 L HN 0.723 nan 8.230 nan 0.000 0.425 31 Y N -2.880 117.152 120.300 -0.447 0.000 2.534 31 Y HA 0.489 5.040 4.550 0.000 0.000 0.345 31 Y C 0.338 176.218 175.900 -0.033 0.000 1.031 31 Y CA -0.763 57.251 58.100 -0.143 0.000 1.022 31 Y CB 1.306 39.694 38.460 -0.120 0.000 1.292 31 Y HN 0.534 nan 8.280 nan 0.000 0.459 32 T N -1.959 112.740 114.554 0.241 0.000 3.044 32 T HA 0.174 4.524 4.350 0.000 0.000 0.250 32 T C -0.090 174.668 174.700 0.097 0.000 1.081 32 T CA 0.384 62.547 62.100 0.104 0.000 1.040 32 T CB -0.072 68.867 68.868 0.118 0.000 0.962 32 T HN 0.769 nan 8.240 nan 0.000 0.506 33 Q N 0.236 120.145 119.800 0.182 0.000 2.315 33 Q HA 0.376 4.716 4.340 0.000 0.000 0.273 33 Q C -1.491 174.547 176.000 0.065 0.000 1.053 33 Q CA -1.023 54.842 55.803 0.104 0.000 0.817 33 Q CB 1.229 30.018 28.738 0.086 0.000 1.326 33 Q HN 0.241 nan 8.270 nan 0.000 0.423 34 H N 0.445 119.570 119.070 0.092 0.000 2.707 34 H HA 0.619 5.175 4.556 0.000 0.000 0.359 34 H C 0.384 175.668 175.328 -0.073 0.000 1.113 34 H CA 1.469 57.477 56.048 -0.067 0.000 1.422 34 H CB 1.545 31.295 29.762 -0.019 0.000 1.443 34 H HN 0.956 nan 8.280 nan 0.000 0.591 35 G N 1.638 110.442 108.800 0.006 0.000 2.323 35 G HA2 0.009 3.969 3.960 0.000 0.000 0.291 35 G HA3 0.009 3.969 3.960 0.000 0.000 0.291 35 G C -1.215 173.670 174.900 -0.025 0.000 1.278 35 G CA -0.810 44.293 45.100 0.005 0.000 0.860 35 G HN 0.381 nan 8.290 nan 0.000 0.504 36 E N 0.726 120.930 120.200 0.005 0.000 2.360 36 E HA 0.230 4.580 4.350 0.000 0.000 0.269 36 E C -1.540 175.074 176.600 0.023 0.000 1.022 36 E CA -1.530 54.880 56.400 0.017 0.000 0.887 36 E CB 1.593 31.313 29.700 0.033 0.000 0.990 36 E HN 0.047 nan 8.360 nan 0.000 0.426 37 P HA -0.248 nan 4.420 nan 0.000 0.217 37 P C 1.223 178.591 177.300 0.114 0.000 1.151 37 P CA 1.980 65.132 63.100 0.087 0.000 0.849 37 P CB 0.143 31.934 31.700 0.152 0.000 0.787 38 K N -1.127 119.333 120.400 0.098 0.000 2.280 38 K HA -0.128 4.192 4.320 0.000 0.000 0.202 38 K C 0.973 177.632 176.600 0.098 0.000 1.047 38 K CA 1.620 57.968 56.287 0.102 0.000 0.942 38 K CB -0.524 32.022 32.500 0.077 0.000 0.739 38 K HN 0.118 nan 8.250 nan 0.000 0.457 39 D N 0.906 121.353 120.400 0.079 0.000 2.338 39 D HA -0.041 4.599 4.640 0.000 0.000 0.208 39 D C 1.915 178.265 176.300 0.084 0.000 0.997 39 D CA 1.105 55.148 54.000 0.072 0.000 0.880 39 D CB 0.748 41.580 40.800 0.053 0.000 0.980 39 D HN 0.291 nan 8.370 nan 0.000 0.509 40 V N -1.774 118.192 119.914 0.087 0.000 3.635 40 V HA 0.285 4.405 4.120 0.000 0.000 0.266 40 V C 0.839 177.044 176.094 0.185 0.000 1.316 40 V CA -0.218 62.152 62.300 0.115 0.000 1.060 40 V CB -0.120 31.737 31.823 0.058 0.000 0.820 40 V HN -0.118 nan 8.190 nan 0.000 0.447 41 L N 2.343 123.650 121.223 0.139 0.000 2.417 41 L HA 0.568 4.908 4.340 0.000 0.000 0.268 41 L C -0.111 176.729 176.870 -0.048 0.000 1.158 41 L CA -0.175 54.712 54.840 0.079 0.000 0.819 41 L CB 0.813 42.963 42.059 0.152 0.000 1.112 41 L HN 0.530 nan 8.230 nan 0.000 0.458 42 F N -1.231 118.527 119.950 -0.321 0.000 2.711 42 F HA 0.598 5.126 4.527 0.000 0.000 0.313 42 F C -0.789 174.847 175.800 -0.273 0.000 1.141 42 F CA -0.926 56.673 58.000 -0.667 0.000 0.941 42 F CB 1.451 40.250 39.000 -0.336 0.000 1.349 42 F HN 0.133 nan 8.300 nan 0.000 0.464 43 T N 1.611 116.218 114.554 0.089 0.000 2.758 43 T HA 0.437 4.787 4.350 0.000 0.000 0.285 43 T C -1.047 173.812 174.700 0.265 0.000 0.981 43 T CA -0.374 61.838 62.100 0.186 0.000 0.965 43 T CB 1.281 70.378 68.868 0.382 0.000 0.927 43 T HN 0.696 nan 8.240 nan 0.000 0.448 44 Q N 2.177 122.067 119.800 0.149 0.000 2.307 44 Q HA 0.497 4.837 4.340 0.000 0.000 0.262 44 Q C -0.602 175.592 176.000 0.325 0.000 0.961 44 Q CA -0.271 55.683 55.803 0.252 0.000 0.882 44 Q CB 1.073 29.918 28.738 0.179 0.000 1.264 44 Q HN 0.573 nan 8.270 nan 0.000 0.446 45 S N 4.343 120.227 115.700 0.306 0.000 2.545 45 S HA 0.670 5.141 4.470 0.000 0.000 0.275 45 S C -0.875 173.970 174.600 0.408 0.000 1.299 45 S CA -0.350 58.027 58.200 0.295 0.000 1.048 45 S CB -0.038 63.273 63.200 0.186 0.000 0.938 45 S HN 0.512 nan 8.310 nan 0.000 0.496 46 F N -0.156 119.876 119.950 0.136 0.000 2.686 46 F HA 0.678 5.205 4.527 0.000 0.000 0.311 46 F C -0.798 175.045 175.800 0.073 0.000 1.128 46 F CA -1.162 56.908 58.000 0.116 0.000 0.946 46 F CB 1.206 40.308 39.000 0.171 0.000 1.336 46 F HN 0.323 nan 8.300 nan 0.000 0.457 47 E N 2.113 122.361 120.200 0.080 0.000 2.183 47 E HA 0.575 4.925 4.350 0.000 0.000 0.271 47 E C -1.213 175.380 176.600 -0.013 0.000 0.919 47 E CA -0.876 55.493 56.400 -0.053 0.000 0.781 47 E CB 2.988 32.688 29.700 -0.002 0.000 1.140 47 E HN 0.551 nan 8.360 nan 0.000 0.402 48 I N 1.967 122.477 120.570 -0.100 0.000 2.362 48 I HA 0.091 4.262 4.170 0.000 0.000 0.289 48 I C -0.048 176.046 176.117 -0.038 0.000 0.994 48 I CA -0.672 60.606 61.300 -0.036 0.000 1.158 48 I CB 1.324 39.286 38.000 -0.064 0.000 1.315 48 I HN 0.349 nan 8.210 nan 0.000 0.451 49 D N 5.767 126.163 120.400 -0.007 0.000 2.429 49 D HA -0.079 4.561 4.640 0.000 0.000 0.253 49 D C 0.944 177.238 176.300 -0.010 0.000 1.294 49 D CA 0.484 54.479 54.000 -0.009 0.000 1.063 49 D CB 0.419 41.219 40.800 0.000 0.000 1.096 49 D HN 0.488 nan 8.370 nan 0.000 0.516 50 D N 1.811 122.198 120.400 -0.023 0.000 2.116 50 D HA -0.177 4.463 4.640 0.000 0.000 0.193 50 D C 0.504 176.801 176.300 -0.006 0.000 0.998 50 D CA 1.158 55.147 54.000 -0.019 0.000 0.836 50 D CB 0.319 41.102 40.800 -0.030 0.000 0.951 50 D HN 0.415 nan 8.370 nan 0.000 0.449 51 D N -0.736 119.661 120.400 -0.005 0.000 2.358 51 D HA 0.042 4.682 4.640 0.000 0.000 0.224 51 D C -0.013 176.288 176.300 0.001 0.000 1.123 51 D CA 0.069 54.069 54.000 -0.001 0.000 0.833 51 D CB -0.106 40.693 40.800 -0.002 0.000 0.946 51 D HN 0.147 nan 8.370 nan 0.000 0.505 52 N N 0.472 119.173 118.700 0.003 0.000 2.598 52 N HA 0.082 4.822 4.740 0.000 0.000 0.295 52 N C -1.182 174.332 175.510 0.008 0.000 1.729 52 N CA -0.247 52.806 53.050 0.004 0.000 0.877 52 N CB 0.382 38.871 38.487 0.002 0.000 1.405 52 N HN -0.142 nan 8.380 nan 0.000 0.491 53 L N 1.532 122.762 121.223 0.011 0.000 2.367 53 L HA 0.534 4.875 4.340 0.000 0.000 0.275 53 L C 0.743 177.622 176.870 0.015 0.000 1.129 53 L CA -0.273 54.577 54.840 0.017 0.000 0.839 53 L CB 0.382 42.453 42.059 0.021 0.000 1.133 53 L HN 0.267 nan 8.230 nan 0.000 0.453 54 A N 6.564 129.393 122.820 0.016 0.000 2.448 54 A HA 0.325 4.645 4.320 0.000 0.000 0.239 54 A C -1.340 176.254 177.584 0.017 0.000 1.080 54 A CA -0.672 51.373 52.037 0.014 0.000 0.779 54 A CB -0.518 18.489 19.000 0.012 0.000 1.026 54 A HN 0.759 nan 8.150 nan 0.000 0.499 55 P HA -0.159 nan 4.420 nan 0.000 0.216 55 P C 0.691 178.003 177.300 0.020 0.000 1.154 55 P CA 1.655 64.763 63.100 0.015 0.000 0.865 55 P CB 0.073 31.780 31.700 0.011 0.000 0.789 56 N N -1.075 117.639 118.700 0.024 0.000 2.336 56 N HA 0.024 4.764 4.740 0.000 0.000 0.189 56 N C 0.431 175.971 175.510 0.049 0.000 1.113 56 N CA 0.392 53.461 53.050 0.032 0.000 0.858 56 N CB -0.042 38.461 38.487 0.027 0.000 0.970 56 N HN 0.386 nan 8.380 nan 0.000 0.471 57 E N 0.100 120.329 120.200 0.049 0.000 2.349 57 E HA 0.408 4.758 4.350 0.000 0.000 0.262 57 E C -0.629 176.018 176.600 0.078 0.000 1.088 57 E CA -0.313 56.129 56.400 0.069 0.000 0.899 57 E CB 1.745 31.478 29.700 0.055 0.000 1.044 57 E HN -0.240 nan 8.360 nan 0.000 0.420 58 V N 2.818 122.800 119.914 0.114 0.000 2.808 58 V HA 0.350 4.470 4.120 0.000 0.000 0.308 58 V C -0.709 175.440 176.094 0.092 0.000 1.099 58 V CA -0.616 61.737 62.300 0.088 0.000 0.920 58 V CB 1.779 33.665 31.823 0.105 0.000 1.014 58 V HN 0.509 nan 8.190 nan 0.000 0.425 59 I N 5.007 125.601 120.570 0.040 0.000 2.378 59 I HA 0.641 4.811 4.170 0.000 0.000 0.291 59 I C -0.380 175.750 176.117 0.021 0.000 0.992 59 I CA -0.908 60.428 61.300 0.062 0.000 1.154 59 I CB 1.949 39.984 38.000 0.059 0.000 1.315 59 I HN 0.511 nan 8.210 nan 0.000 0.448 60 V N 3.394 123.338 119.914 0.051 0.000 2.715 60 V HA 0.624 4.744 4.120 0.000 0.000 0.310 60 V C -0.525 175.688 176.094 0.199 0.000 1.054 60 V CA -0.877 61.447 62.300 0.039 0.000 0.928 60 V CB 1.712 33.457 31.823 -0.130 0.000 1.007 60 V HN 0.832 nan 8.190 nan 0.000 0.437 61 K N 1.650 122.135 120.400 0.142 0.000 2.185 61 K HA 0.577 4.897 4.320 0.000 0.000 0.269 61 K C -0.332 176.243 176.600 -0.042 0.000 0.987 61 K CA -0.265 56.008 56.287 -0.024 0.000 0.865 61 K CB 1.645 34.120 32.500 -0.041 0.000 1.090 61 K HN 0.709 nan 8.250 nan 0.000 0.450 62 T N 4.291 118.698 114.554 -0.244 0.000 2.901 62 T HA 0.122 4.472 4.350 0.000 0.000 0.301 62 T C 1.130 175.577 174.700 -0.423 0.000 1.012 62 T CA -0.378 61.408 62.100 -0.523 0.000 1.135 62 T CB 0.521 68.864 68.868 -0.874 0.000 0.936 62 T HN 0.581 nan 8.240 nan 0.000 0.539 63 L N 1.610 122.616 121.223 -0.360 0.000 2.425 63 L HA 0.407 4.747 4.340 0.000 0.000 0.215 63 L C 1.296 178.159 176.870 -0.012 0.000 1.065 63 L CA -0.019 54.723 54.840 -0.163 0.000 0.842 63 L CB 0.093 41.960 42.059 -0.319 0.000 1.033 63 L HN 0.797 nan 8.230 nan 0.000 0.474 64 G N -0.351 108.387 108.800 -0.103 0.000 2.655 64 G HA2 0.443 4.403 3.960 0.000 0.000 0.296 64 G HA3 0.443 4.403 3.960 0.000 0.000 0.296 64 G C -1.412 173.468 174.900 -0.032 0.000 1.485 64 G CA -0.172 44.932 45.100 0.008 0.000 0.869 64 G HN -0.046 nan 8.290 nan 0.000 0.540 65 S N 1.590 117.355 115.700 0.108 0.000 2.575 65 S HA 0.855 5.325 4.470 0.000 0.000 0.278 65 S C -3.129 171.583 174.600 0.187 0.000 1.139 65 S CA -1.338 56.971 58.200 0.181 0.000 0.954 65 S CB 3.405 66.822 63.200 0.361 0.000 1.054 65 S HN 0.602 nan 8.310 nan 0.000 0.483 66 P HA 0.505 nan 4.420 nan 0.000 0.278 66 P C -0.848 176.653 177.300 0.336 0.000 1.266 66 P CA -0.811 62.398 63.100 0.181 0.000 0.807 66 P CB 0.750 32.553 31.700 0.172 0.000 1.094 67 I N 1.976 122.685 120.570 0.232 0.000 2.307 67 I HA 0.257 4.427 4.170 0.000 0.000 0.289 67 I C 0.359 176.647 176.117 0.286 0.000 1.021 67 I CA -0.445 61.076 61.300 0.368 0.000 1.224 67 I CB 0.315 38.425 38.000 0.183 0.000 1.376 67 I HN 0.149 nan 8.210 nan 0.000 0.470 68 N N 7.839 126.725 118.700 0.310 0.000 2.430 68 N HA 0.345 5.086 4.740 0.000 0.000 0.298 68 N C -1.880 173.715 175.510 0.142 0.000 1.130 68 N CA -1.918 51.250 53.050 0.197 0.000 0.894 68 N CB 1.483 40.075 38.487 0.175 0.000 1.209 68 N HN 0.143 nan 8.380 nan 0.000 0.503 69 P HA -0.192 nan 4.420 nan 0.000 0.216 69 P C 1.341 178.626 177.300 -0.025 0.000 1.154 69 P CA 1.873 65.009 63.100 0.060 0.000 0.865 69 P CB 0.185 31.925 31.700 0.067 0.000 0.789 70 S N -0.980 114.665 115.700 -0.091 0.000 2.383 70 S HA -0.222 4.248 4.470 0.000 0.000 0.229 70 S C 1.698 176.055 174.600 -0.405 0.000 1.030 70 S CA 1.631 59.588 58.200 -0.405 0.000 1.002 70 S CB -1.444 61.486 63.200 -0.450 0.000 0.829 70 S HN 0.107 nan 8.310 nan 0.000 0.467 71 D N 1.983 122.273 120.400 -0.182 0.000 2.104 71 D HA -0.049 4.592 4.640 0.000 0.000 0.194 71 D C 1.963 178.152 176.300 -0.184 0.000 0.994 71 D CA 1.404 55.277 54.000 -0.211 0.000 0.830 71 D CB -0.423 40.329 40.800 -0.081 0.000 0.959 71 D HN 0.480 nan 8.370 nan 0.000 0.452 72 I N 0.987 121.536 120.570 -0.035 0.000 2.252 72 I HA -0.241 3.929 4.170 0.000 0.000 0.245 72 I C 1.891 177.976 176.117 -0.054 0.000 1.102 72 I CA 0.966 62.271 61.300 0.008 0.000 1.385 72 I CB -0.316 37.733 38.000 0.082 0.000 1.064 72 I HN -0.020 nan 8.210 nan 0.000 0.414 73 N N 0.161 118.811 118.700 -0.083 0.000 2.166 73 N HA -0.207 4.533 4.740 0.000 0.000 0.186 73 N C 1.862 177.350 175.510 -0.037 0.000 1.019 73 N CA 0.792 53.813 53.050 -0.047 0.000 0.856 73 N CB -0.062 38.418 38.487 -0.011 0.000 0.993 73 N HN 0.413 nan 8.380 nan 0.000 0.426 74 Q N 0.631 120.366 119.800 -0.107 0.000 2.084 74 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 74 Q C 2.016 178.030 176.000 0.023 0.000 0.978 74 Q CA 1.063 56.870 55.803 0.007 0.000 0.844 74 Q CB -0.033 28.691 28.738 -0.022 0.000 0.898 74 Q HN 0.455 nan 8.270 nan 0.000 0.426 75 I N 0.519 121.010 120.570 -0.132 0.000 2.286 75 I HA -0.293 3.877 4.170 0.000 0.000 0.248 75 I C 2.132 178.146 176.117 -0.171 0.000 1.115 75 I CA 1.205 62.273 61.300 -0.387 0.000 1.392 75 I CB -0.164 37.607 38.000 -0.382 0.000 1.065 75 I HN 0.227 nan 8.210 nan 0.000 0.418 76 Q N 0.422 120.173 119.800 -0.081 0.000 2.297 76 Q HA -0.020 4.320 4.340 0.000 0.000 0.204 76 Q C 1.581 177.518 176.000 -0.105 0.000 0.962 76 Q CA 0.883 56.658 55.803 -0.047 0.000 0.879 76 Q CB 0.094 28.817 28.738 -0.024 0.000 0.947 76 Q HN 0.681 nan 8.270 nan 0.000 0.462 77 G N 0.531 109.172 108.800 -0.265 0.000 2.141 77 G HA2 -0.257 3.703 3.960 0.000 0.000 0.242 77 G HA3 -0.257 3.703 3.960 0.000 0.000 0.242 77 G C 0.552 175.276 174.900 -0.292 0.000 0.982 77 G CA 0.345 45.017 45.100 -0.714 0.000 0.662 77 G HN 0.481 nan 8.290 nan 0.000 0.527 78 V N -3.193 116.653 119.914 -0.113 0.000 3.214 78 V HA 0.682 4.802 4.120 0.000 0.000 0.330 78 V C 0.248 176.353 176.094 0.019 0.000 1.403 78 V CA -0.596 61.675 62.300 -0.049 0.000 1.143 78 V CB -0.298 31.509 31.823 -0.027 0.000 1.098 78 V HN 0.512 nan 8.190 nan 0.000 0.463 79 Y N 2.007 122.244 120.300 -0.106 0.000 2.352 79 Y HA 0.706 5.256 4.550 0.000 0.000 0.339 79 Y C -1.983 173.891 175.900 -0.044 0.000 0.992 79 Y CA -2.263 55.792 58.100 -0.075 0.000 1.100 79 Y CB 2.651 41.093 38.460 -0.029 0.000 1.192 79 Y HN 0.084 nan 8.280 nan 0.000 0.458 80 P HA 0.044 nan 4.420 nan 0.000 0.245 80 P C -0.584 176.706 177.300 -0.017 0.000 1.212 80 P CA 0.670 63.661 63.100 -0.181 0.000 0.774 80 P CB 0.510 32.055 31.700 -0.258 0.000 0.999 81 S N 0.640 116.383 115.700 0.071 0.000 2.707 81 S HA 0.526 4.997 4.470 0.000 0.000 0.312 81 S C -0.759 174.034 174.600 0.320 0.000 1.116 81 S CA -0.690 57.655 58.200 0.242 0.000 1.078 81 S CB 0.176 63.601 63.200 0.375 0.000 0.997 81 S HN 0.051 nan 8.310 nan 0.000 0.477 82 K N 3.631 124.153 120.400 0.203 0.000 2.508 82 K HA 0.704 5.024 4.320 0.000 0.000 0.260 82 K C -3.224 173.443 176.600 0.111 0.000 0.949 82 K CA -2.168 54.230 56.287 0.185 0.000 0.834 82 K CB 1.261 33.891 32.500 0.216 0.000 1.365 82 K HN 0.277 nan 8.250 nan 0.000 0.437 83 P HA 0.064 nan 4.420 nan 0.000 0.271 83 P C -0.579 176.723 177.300 0.003 0.000 1.218 83 P CA -0.303 62.806 63.100 0.015 0.000 0.780 83 P CB 0.738 32.417 31.700 -0.036 0.000 0.901 84 A N 3.377 126.188 122.820 -0.016 0.000 2.498 84 A HA 0.094 4.414 4.320 0.000 0.000 0.239 84 A C 0.390 177.939 177.584 -0.059 0.000 1.068 84 A CA -0.178 51.845 52.037 -0.024 0.000 0.766 84 A CB -0.316 18.667 19.000 -0.030 0.000 1.003 84 A HN 0.434 nan 8.150 nan 0.000 0.497 85 K N 1.802 122.165 120.400 -0.061 0.000 2.383 85 K HA 0.331 4.652 4.320 0.000 0.000 0.286 85 K C 0.341 176.904 176.600 -0.061 0.000 1.051 85 K CA 0.389 56.620 56.287 -0.093 0.000 0.974 85 K CB 0.451 32.901 32.500 -0.084 0.000 0.968 85 K HN 0.899 nan 8.250 nan 0.000 0.475 86 T N -2.123 112.398 114.554 -0.055 0.000 2.804 86 T HA 0.242 4.593 4.350 0.000 0.000 0.290 86 T C 0.745 175.431 174.700 -0.024 0.000 1.099 86 T CA -0.806 61.266 62.100 -0.047 0.000 1.011 86 T CB 1.541 70.364 68.868 -0.075 0.000 1.291 86 T HN 0.485 nan 8.240 nan 0.000 0.523 87 T N -2.719 111.813 114.554 -0.036 0.000 3.186 87 T HA 0.340 4.690 4.350 0.000 0.000 0.257 87 T C 1.808 176.476 174.700 -0.053 0.000 1.029 87 T CA 0.343 62.433 62.100 -0.017 0.000 0.916 87 T CB -0.536 68.324 68.868 -0.014 0.000 1.041 87 T HN 0.884 nan 8.240 nan 0.000 0.562 88 G N 0.451 109.166 108.800 -0.143 0.000 2.598 88 G HA2 0.084 4.044 3.960 0.000 0.000 0.215 88 G HA3 0.084 4.044 3.960 0.000 0.000 0.215 88 G C 0.705 175.342 174.900 -0.438 0.000 1.131 88 G CA -0.019 44.905 45.100 -0.292 0.000 0.785 88 G HN 0.583 nan 8.290 nan 0.000 0.539 89 F N 0.107 119.925 119.950 -0.221 0.000 2.776 89 F HA 0.318 4.845 4.527 0.000 0.000 0.300 89 F C 1.941 177.695 175.800 -0.076 0.000 1.116 89 F CA 0.559 58.377 58.000 -0.303 0.000 1.375 89 F CB 0.708 39.458 39.000 -0.417 0.000 1.109 89 F HN 0.215 nan 8.300 nan 0.000 0.585 90 G N 0.960 109.817 108.800 0.095 0.000 2.131 90 G HA2 -0.242 3.718 3.960 0.000 0.000 0.201 90 G HA3 -0.242 3.718 3.960 0.000 0.000 0.201 90 G C 0.275 175.238 174.900 0.104 0.000 1.000 90 G CA 0.070 45.228 45.100 0.097 0.000 0.680 90 G HN 0.396 nan 8.290 nan 0.000 0.514 91 T N -2.515 112.104 114.554 0.110 0.000 2.788 91 T HA 0.757 5.107 4.350 0.000 0.000 0.280 91 T C 1.603 176.333 174.700 0.049 0.000 0.984 91 T CA 0.434 62.593 62.100 0.099 0.000 0.972 91 T CB 1.860 70.811 68.868 0.138 0.000 1.039 91 T HN 1.256 nan 8.240 nan 0.000 0.530 92 A N 0.240 123.075 122.820 0.026 0.000 1.924 92 A HA 0.231 4.551 4.320 0.000 0.000 0.211 92 A C 1.032 178.618 177.584 0.004 0.000 1.198 92 A CA 0.169 52.210 52.037 0.006 0.000 0.657 92 A CB -0.360 18.634 19.000 -0.011 0.000 0.852 92 A HN 0.885 nan 8.150 nan 0.000 0.454 93 E N 0.373 120.576 120.200 0.005 0.000 2.280 93 E HA 0.370 4.720 4.350 0.000 0.000 0.264 93 E C -2.622 173.984 176.600 0.011 0.000 1.064 93 E CA -2.519 53.884 56.400 0.005 0.000 0.900 93 E CB 0.050 29.751 29.700 0.003 0.000 1.123 93 E HN 0.066 nan 8.360 nan 0.000 0.418 94 P HA 0.026 nan 4.420 nan 0.000 0.264 94 P C -1.380 175.894 177.300 -0.044 0.000 1.193 94 P CA 0.446 63.533 63.100 -0.022 0.000 0.763 94 P CB 0.526 32.211 31.700 -0.026 0.000 0.810 95 A N 2.707 125.479 122.820 -0.079 0.000 2.455 95 A HA 0.757 5.077 4.320 0.000 0.000 0.300 95 A C -0.975 176.407 177.584 -0.336 0.000 1.040 95 A CA -0.633 51.292 52.037 -0.186 0.000 0.697 95 A CB 1.639 20.598 19.000 -0.068 0.000 1.265 95 A HN 0.485 nan 8.150 nan 0.000 0.407 96 A N 3.356 125.764 122.820 -0.687 0.000 2.324 96 A HA 0.922 5.243 4.320 0.000 0.000 0.330 96 A C -2.573 174.531 177.584 -0.801 0.000 1.165 96 A CA -1.855 49.765 52.037 -0.696 0.000 0.813 96 A CB 0.627 19.168 19.000 -0.765 0.000 1.197 96 A HN 0.591 nan 8.150 nan 0.000 0.484 97 P HA 0.435 nan 4.420 nan 0.000 0.277 97 P C -0.657 176.418 177.300 -0.375 0.000 1.276 97 P CA -0.311 62.474 63.100 -0.526 0.000 0.788 97 P CB 0.629 32.077 31.700 -0.420 0.000 1.114 98 C N -1.738 117.321 119.300 -0.402 0.000 2.802 98 C HA 0.874 5.334 4.460 0.000 0.000 0.307 98 C C 0.323 174.762 174.990 -0.918 0.000 1.222 98 C CA 0.404 59.043 59.018 -0.632 0.000 1.580 98 C CB 0.653 27.932 27.740 -0.768 0.000 2.119 98 C HN 0.997 nan 8.230 nan 0.000 0.479 99 G N 2.754 110.895 108.800 -1.098 0.000 2.895 99 G HA2 -0.117 3.844 3.960 0.000 0.000 0.686 99 G HA3 -0.117 3.844 3.960 0.000 0.000 0.686 99 G C -0.322 174.470 174.900 -0.179 0.000 1.108 99 G CA -0.369 44.242 45.100 -0.814 0.000 0.761 99 G HN 0.791 nan 8.290 nan 0.000 0.611 100 N N 0.322 119.017 118.700 -0.009 0.000 2.332 100 N HA 0.055 4.795 4.740 0.000 0.000 0.190 100 N C 0.398 176.021 175.510 0.189 0.000 1.117 100 N CA 0.440 53.554 53.050 0.106 0.000 0.883 100 N CB 1.017 39.553 38.487 0.082 0.000 1.089 100 N HN 0.716 nan 8.380 nan 0.000 0.480 101 E N 0.128 120.459 120.200 0.220 0.000 2.227 101 E HA 0.655 5.005 4.350 0.000 0.000 0.268 101 E C -0.469 176.285 176.600 0.257 0.000 0.907 101 E CA -0.694 55.840 56.400 0.224 0.000 0.786 101 E CB 2.464 32.285 29.700 0.201 0.000 1.191 101 E HN 0.149 nan 8.360 nan 0.000 0.411 102 G N 1.159 110.078 108.800 0.198 0.000 2.377 102 G HA2 0.334 4.294 3.960 0.000 0.000 0.297 102 G HA3 0.334 4.294 3.960 0.000 0.000 0.297 102 G C -2.249 172.603 174.900 -0.080 0.000 1.547 102 G CA -0.850 44.272 45.100 0.036 0.000 0.833 102 G HN 0.305 nan 8.290 nan 0.000 0.583 103 L N 0.593 121.578 121.223 -0.396 0.000 2.333 103 L HA 0.936 5.276 4.340 0.000 0.000 0.280 103 L C -1.403 175.067 176.870 -0.667 0.000 1.004 103 L CA -0.958 53.646 54.840 -0.392 0.000 0.820 103 L CB 0.867 42.649 42.059 -0.461 0.000 1.247 103 L HN 0.415 nan 8.230 nan 0.000 0.416 104 F N 2.252 122.069 119.950 -0.222 0.000 2.579 104 F HA 0.605 5.132 4.527 0.000 0.000 0.324 104 F C -0.126 175.524 175.800 -0.250 0.000 1.058 104 F CA -0.686 57.191 58.000 -0.204 0.000 0.944 104 F CB 1.804 40.727 39.000 -0.128 0.000 1.245 104 F HN 0.453 nan 8.300 nan 0.000 0.477 105 E N 0.926 121.132 120.200 0.010 0.000 2.199 105 E HA 0.530 4.880 4.350 0.000 0.000 0.265 105 E C -1.556 175.064 176.600 0.033 0.000 0.882 105 E CA -0.711 55.720 56.400 0.053 0.000 0.759 105 E CB 1.767 31.526 29.700 0.098 0.000 1.148 105 E HN 0.429 nan 8.360 nan 0.000 0.412 106 V N 6.723 126.637 119.914 0.000 0.000 2.585 106 V HA -0.007 4.113 4.120 0.000 0.000 0.296 106 V C 1.223 177.328 176.094 0.017 0.000 1.035 106 V CA 0.715 62.986 62.300 -0.048 0.000 1.084 106 V CB 0.435 32.218 31.823 -0.066 0.000 0.953 106 V HN 0.729 nan 8.190 nan 0.000 0.483 107 I N 1.082 121.666 120.570 0.023 0.000 4.244 107 I HA 0.496 4.666 4.170 0.000 0.000 0.318 107 I C 0.651 176.786 176.117 0.030 0.000 1.282 107 I CA 0.234 61.560 61.300 0.045 0.000 1.276 107 I CB 0.402 38.449 38.000 0.078 0.000 1.183 107 I HN 0.494 nan 8.210 nan 0.000 0.431 108 K N 1.892 122.303 120.400 0.019 0.000 2.542 108 K HA 0.598 4.918 4.320 0.000 0.000 0.259 108 K C -1.448 175.158 176.600 0.011 0.000 0.932 108 K CA -0.678 55.618 56.287 0.015 0.000 0.820 108 K CB 3.196 35.707 32.500 0.018 0.000 1.345 108 K HN 0.078 nan 8.250 nan 0.000 0.432 109 V N -0.138 119.783 119.914 0.011 0.000 2.823 109 V HA 0.832 4.952 4.120 0.000 0.000 0.312 109 V C 0.206 176.310 176.094 0.018 0.000 1.072 109 V CA -0.575 61.733 62.300 0.015 0.000 0.937 109 V CB 1.506 33.335 31.823 0.010 0.000 1.013 109 V HN 0.803 nan 8.190 nan 0.000 0.430 110 G N 1.804 110.618 108.800 0.023 0.000 2.634 110 G HA2 0.359 4.320 3.960 0.000 0.000 0.255 110 G HA3 0.359 4.320 3.960 0.000 0.000 0.255 110 G C 1.108 176.018 174.900 0.016 0.000 1.205 110 G CA 0.166 45.278 45.100 0.020 0.000 0.884 110 G HN 1.767 nan 8.290 nan 0.000 0.549 111 S N -0.481 115.226 115.700 0.013 0.000 2.440 111 S HA -0.193 4.278 4.470 0.000 0.000 0.238 111 S C 1.629 176.235 174.600 0.010 0.000 1.010 111 S CA 1.663 59.868 58.200 0.010 0.000 0.972 111 S CB -0.165 63.040 63.200 0.008 0.000 0.774 111 S HN 0.575 nan 8.310 nan 0.000 0.501 112 N N 0.255 118.962 118.700 0.012 0.000 2.203 112 N HA 0.204 4.944 4.740 0.000 0.000 0.207 112 N C -0.832 174.686 175.510 0.014 0.000 1.130 112 N CA -0.118 52.938 53.050 0.011 0.000 0.861 112 N CB 0.617 39.111 38.487 0.011 0.000 1.005 112 N HN 0.229 nan 8.380 nan 0.000 0.507 113 V N 1.418 121.342 119.914 0.016 0.000 2.432 113 V HA 0.181 4.301 4.120 0.000 0.000 0.271 113 V C 0.995 177.097 176.094 0.013 0.000 1.046 113 V CA 0.072 62.384 62.300 0.019 0.000 0.945 113 V CB 1.152 32.990 31.823 0.025 0.000 0.992 113 V HN 0.420 nan 8.190 nan 0.000 0.471 114 S N 1.839 117.546 115.700 0.012 0.000 2.554 114 S HA -0.041 4.429 4.470 0.000 0.000 0.227 114 S C 1.812 176.416 174.600 0.007 0.000 1.050 114 S CA 0.433 58.637 58.200 0.008 0.000 0.927 114 S CB 0.124 63.328 63.200 0.005 0.000 0.859 114 S HN 0.766 nan 8.310 nan 0.000 0.494 115 S N 1.573 117.279 115.700 0.011 0.000 2.453 115 S HA 0.279 4.749 4.470 0.000 0.000 0.231 115 S C 0.478 175.085 174.600 0.011 0.000 1.005 115 S CA -0.044 58.163 58.200 0.011 0.000 0.949 115 S CB -0.606 62.604 63.200 0.017 0.000 0.774 115 S HN 0.530 nan 8.310 nan 0.000 0.510 116 L N 0.865 122.095 121.223 0.011 0.000 2.401 116 L HA 0.647 4.987 4.340 0.000 0.000 0.266 116 L C -0.694 176.176 176.870 -0.000 0.000 0.991 116 L CA -0.704 54.137 54.840 0.003 0.000 0.818 116 L CB 2.328 44.382 42.059 -0.007 0.000 1.321 116 L HN 0.161 nan 8.230 nan 0.000 0.413 117 E N 0.866 121.065 120.200 -0.001 0.000 2.410 117 E HA 0.648 4.998 4.350 0.000 0.000 0.269 117 E C -0.888 175.715 176.600 0.005 0.000 0.937 117 E CA -1.200 55.200 56.400 0.001 0.000 0.793 117 E CB 2.007 31.708 29.700 0.001 0.000 1.314 117 E HN 0.637 nan 8.360 nan 0.000 0.447 118 A N 0.571 123.397 122.820 0.009 0.000 2.584 118 A HA 0.345 4.665 4.320 0.000 0.000 0.239 118 A C 1.214 178.815 177.584 0.029 0.000 1.043 118 A CA 1.276 53.325 52.037 0.020 0.000 0.756 118 A CB -0.922 18.090 19.000 0.020 0.000 0.963 118 A HN 0.947 nan 8.150 nan 0.000 0.511 119 G N 2.112 110.945 108.800 0.055 0.000 2.232 119 G HA2 -0.189 3.771 3.960 0.000 0.000 0.226 119 G HA3 -0.189 3.771 3.960 0.000 0.000 0.226 119 G C -0.021 174.944 174.900 0.108 0.000 0.996 119 G CA 0.231 45.376 45.100 0.076 0.000 0.626 119 G HN 0.841 nan 8.290 nan 0.000 0.509 120 D N 0.396 120.846 120.400 0.085 0.000 2.455 120 D HA 0.337 4.977 4.640 0.000 0.000 0.241 120 D C 0.275 176.740 176.300 0.274 0.000 1.138 120 D CA 0.167 54.232 54.000 0.109 0.000 0.877 120 D CB 0.328 41.158 40.800 0.050 0.000 1.187 120 D HN 0.207 nan 8.370 nan 0.000 0.451 121 W N 2.156 123.443 121.300 -0.022 0.000 2.315 121 W HA 0.413 5.073 4.660 0.000 0.000 0.316 121 W C 0.020 176.534 176.519 -0.008 0.000 1.211 121 W CA -0.825 56.515 57.345 -0.009 0.000 1.201 121 W CB 0.505 29.964 29.460 -0.002 0.000 1.184 121 W HN 0.056 nan 8.180 nan 0.000 0.544 122 V N 2.920 122.922 119.914 0.146 0.000 3.114 122 V HA 0.750 4.870 4.120 0.000 0.000 0.308 122 V C -0.622 175.573 176.094 0.168 0.000 1.168 122 V CA -1.514 60.848 62.300 0.103 0.000 1.015 122 V CB 1.630 33.426 31.823 -0.045 0.000 1.050 122 V HN 0.472 nan 8.190 nan 0.000 0.433 123 I N -1.058 119.618 120.570 0.176 0.000 2.910 123 I HA 0.863 5.033 4.170 0.000 0.000 0.310 123 I C -2.782 173.394 176.117 0.099 0.000 1.043 123 I CA -2.862 58.555 61.300 0.194 0.000 1.053 123 I CB 2.149 40.214 38.000 0.109 0.000 1.242 123 I HN 0.390 nan 8.210 nan 0.000 0.452 124 P HA 0.098 nan 4.420 nan 0.000 0.268 124 P C 0.338 177.448 177.300 -0.317 0.000 1.205 124 P CA -0.190 62.633 63.100 -0.460 0.000 0.771 124 P CB 0.903 32.314 31.700 -0.481 0.000 0.858 125 S N 1.104 116.521 115.700 -0.472 0.000 2.470 125 S HA -0.010 4.461 4.470 0.000 0.000 0.225 125 S C 0.633 174.832 174.600 -0.668 0.000 1.006 125 S CA 0.666 58.544 58.200 -0.538 0.000 0.934 125 S CB -0.581 62.231 63.200 -0.648 0.000 0.778 125 S HN 0.468 nan 8.310 nan 0.000 0.517 126 H N 0.575 119.560 119.070 -0.141 0.000 2.834 126 H HA 0.587 5.143 4.556 0.000 0.000 0.369 126 H C 0.155 175.469 175.328 -0.024 0.000 1.174 126 H CA -0.772 55.228 56.048 -0.079 0.000 1.165 126 H CB 1.481 31.200 29.762 -0.072 0.000 1.820 126 H HN 0.154 nan 8.280 nan 0.000 0.558 127 V N -0.392 119.604 119.914 0.137 0.000 3.441 127 V HA 0.144 4.264 4.120 0.000 0.000 0.300 127 V C 0.606 176.784 176.094 0.140 0.000 1.091 127 V CA -0.778 61.594 62.300 0.120 0.000 1.099 127 V CB 0.264 32.147 31.823 0.101 0.000 1.138 127 V HN 0.942 nan 8.190 nan 0.000 0.471 128 N N -1.207 117.570 118.700 0.129 0.000 2.782 128 N HA -0.255 4.485 4.740 0.000 0.000 0.251 128 N C -0.005 175.570 175.510 0.108 0.000 1.101 128 N CA 1.399 54.505 53.050 0.094 0.000 0.764 128 N CB -1.777 36.754 38.487 0.073 0.000 1.122 128 N HN 0.927 nan 8.380 nan 0.000 0.561 129 F N 0.975 120.922 119.950 -0.005 0.000 2.259 129 F HA 0.198 4.725 4.527 0.000 0.000 0.298 129 F C 1.512 177.314 175.800 0.004 0.000 1.088 129 F CA 1.842 59.830 58.000 -0.021 0.000 1.358 129 F CB -0.028 38.949 39.000 -0.038 0.000 1.040 129 F HN 0.269 nan 8.300 nan 0.000 0.505 130 G N 0.683 109.481 108.800 -0.003 0.000 2.858 130 G HA2 -0.188 3.773 3.960 0.000 0.000 0.266 130 G HA3 -0.188 3.773 3.960 0.000 0.000 0.266 130 G C 0.440 175.404 174.900 0.107 0.000 1.023 130 G CA 0.224 45.263 45.100 -0.102 0.000 1.172 130 G HN 0.670 nan 8.290 nan 0.000 0.523 131 T N -2.476 112.221 114.554 0.238 0.000 3.069 131 T HA 0.198 4.548 4.350 0.000 0.000 0.252 131 T C 0.544 175.538 174.700 0.490 0.000 1.053 131 T CA 0.255 62.680 62.100 0.541 0.000 0.964 131 T CB 0.192 69.400 68.868 0.566 0.000 1.005 131 T HN 0.514 nan 8.240 nan 0.000 0.532 132 W N 4.739 126.025 121.300 -0.023 0.000 1.738 132 W HA 0.550 5.210 4.660 0.000 0.000 0.399 132 W C 0.616 177.061 176.519 -0.123 0.000 0.744 132 W CA -1.736 55.464 57.345 -0.241 0.000 1.695 132 W CB -0.978 27.992 29.460 -0.816 0.000 1.820 132 W HN 0.429 nan 8.180 nan 0.000 0.262 133 R N -1.628 119.012 120.500 0.233 0.000 2.741 133 R HA 0.398 4.739 4.340 0.000 0.000 0.276 133 R C 0.682 176.936 176.300 -0.077 0.000 1.028 133 R CA -0.329 55.865 56.100 0.157 0.000 0.865 133 R CB 0.537 30.969 30.300 0.221 0.000 1.268 133 R HN -0.044 nan 8.270 nan 0.000 0.475 134 T N -3.051 111.466 114.554 -0.062 0.000 3.009 134 T HA 0.167 4.517 4.350 0.000 0.000 0.258 134 T C 0.128 174.521 174.700 -0.512 0.000 1.063 134 T CA 0.868 62.736 62.100 -0.388 0.000 1.139 134 T CB -0.363 68.479 68.868 -0.044 0.000 0.890 134 T HN 0.667 nan 8.240 nan 0.000 0.471 135 H N -0.162 118.958 119.070 0.084 0.000 3.017 135 H HA 0.794 5.350 4.556 0.000 0.000 0.346 135 H C -0.887 174.617 175.328 0.293 0.000 1.286 135 H CA -0.551 55.592 56.048 0.158 0.000 1.120 135 H CB 1.858 31.647 29.762 0.045 0.000 1.860 135 H HN 0.443 nan 8.280 nan 0.000 0.542 136 A N 1.187 124.253 122.820 0.410 0.000 2.594 136 A HA 0.558 4.879 4.320 0.000 0.000 0.295 136 A C -1.970 175.788 177.584 0.291 0.000 1.071 136 A CA -0.643 51.599 52.037 0.342 0.000 0.685 136 A CB 1.853 21.044 19.000 0.320 0.000 1.285 136 A HN 0.506 nan 8.150 nan 0.000 0.405 137 L N 1.997 123.360 121.223 0.235 0.000 2.313 137 L HA 0.833 5.173 4.340 0.000 0.000 0.283 137 L C 0.148 177.154 176.870 0.227 0.000 1.013 137 L CA 0.438 55.395 54.840 0.195 0.000 0.816 137 L CB 0.632 42.758 42.059 0.113 0.000 1.236 137 L HN 1.127 nan 8.230 nan 0.000 0.419 138 G N 4.136 113.127 108.800 0.317 0.000 2.921 138 G HA2 0.396 4.356 3.960 0.000 0.000 0.291 138 G HA3 0.396 4.356 3.960 0.000 0.000 0.291 138 G C -1.121 173.901 174.900 0.204 0.000 1.370 138 G CA -0.899 44.347 45.100 0.244 0.000 0.847 138 G HN 0.671 nan 8.290 nan 0.000 0.532 139 N N 0.040 118.802 118.700 0.104 0.000 2.493 139 N HA 0.238 4.978 4.740 0.000 0.000 0.275 139 N C 0.818 176.425 175.510 0.162 0.000 1.186 139 N CA -0.217 52.891 53.050 0.097 0.000 0.978 139 N CB 1.393 39.901 38.487 0.036 0.000 1.184 139 N HN 0.624 nan 8.380 nan 0.000 0.487 140 D N 0.422 120.910 120.400 0.146 0.000 2.158 140 D HA -0.257 4.383 4.640 0.000 0.000 0.197 140 D C 0.896 177.272 176.300 0.127 0.000 0.995 140 D CA 1.420 55.520 54.000 0.167 0.000 0.846 140 D CB -0.376 40.477 40.800 0.088 0.000 0.941 140 D HN 0.670 nan 8.370 nan 0.000 0.456 141 D N -0.087 120.338 120.400 0.041 0.000 2.349 141 D HA -0.104 4.536 4.640 0.000 0.000 0.224 141 D C 0.519 176.749 176.300 -0.117 0.000 1.029 141 D CA 0.154 54.145 54.000 -0.015 0.000 0.879 141 D CB -0.315 40.486 40.800 0.003 0.000 0.906 141 D HN 0.095 nan 8.370 nan 0.000 0.528 142 D N -0.513 119.744 120.400 -0.237 0.000 2.349 142 D HA 0.086 4.726 4.640 0.000 0.000 0.224 142 D C -0.304 175.425 176.300 -0.952 0.000 1.029 142 D CA 0.259 53.917 54.000 -0.570 0.000 0.879 142 D CB 0.123 40.490 40.800 -0.720 0.000 0.906 142 D HN 0.270 nan 8.370 nan 0.000 0.528 143 F N -0.183 119.636 119.950 -0.218 0.000 2.588 143 F HA 0.476 5.004 4.527 0.000 0.000 0.314 143 F C -0.015 175.690 175.800 -0.158 0.000 1.069 143 F CA -1.112 56.751 58.000 -0.228 0.000 0.931 143 F CB 1.972 40.862 39.000 -0.184 0.000 1.260 143 F HN -0.398 nan 8.300 nan 0.000 0.465 144 I N 1.961 122.575 120.570 0.073 0.000 2.406 144 I HA 0.291 4.461 4.170 0.000 0.000 0.290 144 I C -0.348 175.809 176.117 0.067 0.000 0.999 144 I CA -0.886 60.432 61.300 0.030 0.000 1.124 144 I CB 1.940 39.927 38.000 -0.021 0.000 1.289 144 I HN 0.487 nan 8.210 nan 0.000 0.441 145 K N 6.821 127.254 120.400 0.054 0.000 2.368 145 K HA 0.459 4.779 4.320 0.000 0.000 0.282 145 K C -1.186 175.460 176.600 0.075 0.000 1.035 145 K CA -0.149 56.178 56.287 0.065 0.000 0.973 145 K CB 0.635 33.161 32.500 0.042 0.000 0.957 145 K HN 0.538 nan 8.250 nan 0.000 0.474 146 L N 5.964 127.265 121.223 0.130 0.000 2.333 146 L HA 0.507 4.848 4.340 0.000 0.000 0.269 146 L C -2.129 174.819 176.870 0.130 0.000 1.010 146 L CA -2.614 52.314 54.840 0.148 0.000 0.818 146 L CB 1.823 44.028 42.059 0.242 0.000 1.306 146 L HN 0.628 nan 8.230 nan 0.000 0.430 147 P HA 0.082 nan 4.420 nan 0.000 0.276 147 P C -1.325 175.848 177.300 -0.211 0.000 1.230 147 P CA -0.383 62.683 63.100 -0.056 0.000 0.776 147 P CB 0.505 32.172 31.700 -0.055 0.000 0.888 148 N N 3.806 122.228 118.700 -0.464 0.000 2.445 148 N HA 0.199 4.939 4.740 0.000 0.000 0.264 148 N C -2.068 173.021 175.510 -0.702 0.000 1.227 148 N CA -2.103 50.262 53.050 -1.141 0.000 0.963 148 N CB -0.771 36.885 38.487 -1.385 0.000 1.188 148 N HN 0.095 nan 8.380 nan 0.000 0.491 149 P HA -0.119 nan 4.420 nan 0.000 0.216 149 P C 1.019 178.171 177.300 -0.247 0.000 1.150 149 P CA 2.186 65.066 63.100 -0.368 0.000 0.837 149 P CB -0.121 31.405 31.700 -0.290 0.000 0.786 150 A N -0.331 122.335 122.820 -0.256 0.000 1.908 150 A HA -0.293 4.027 4.320 0.000 0.000 0.218 150 A C 2.238 179.738 177.584 -0.140 0.000 1.181 150 A CA 1.884 53.824 52.037 -0.162 0.000 0.627 150 A CB -1.354 17.562 19.000 -0.141 0.000 0.818 150 A HN 0.218 nan 8.150 nan 0.000 0.445 151 Q N -0.613 119.083 119.800 -0.172 0.000 2.083 151 Q HA -0.076 4.264 4.340 0.000 0.000 0.198 151 Q C 2.484 178.423 176.000 -0.101 0.000 0.969 151 Q CA 1.589 57.318 55.803 -0.125 0.000 0.838 151 Q CB -0.168 28.491 28.738 -0.132 0.000 0.900 151 Q HN 0.635 nan 8.270 nan 0.000 0.436 152 S N 0.919 116.548 115.700 -0.119 0.000 2.370 152 S HA -0.193 4.278 4.470 0.000 0.000 0.226 152 S C 1.802 176.367 174.600 -0.058 0.000 1.033 152 S CA 1.355 59.509 58.200 -0.077 0.000 1.011 152 S CB -0.153 63.002 63.200 -0.075 0.000 0.852 152 S HN 0.261 nan 8.310 nan 0.000 0.457 153 K N 1.252 121.610 120.400 -0.070 0.000 2.057 153 K HA 0.005 4.326 4.320 0.000 0.000 0.206 153 K C 2.208 178.783 176.600 -0.041 0.000 1.050 153 K CA 1.089 57.346 56.287 -0.050 0.000 0.935 153 K CB -0.325 32.142 32.500 -0.054 0.000 0.715 153 K HN 0.291 nan 8.250 nan 0.000 0.439 154 A N 1.144 123.934 122.820 -0.049 0.000 1.969 154 A HA -0.160 4.160 4.320 0.000 0.000 0.218 154 A C 1.733 179.298 177.584 -0.032 0.000 1.169 154 A CA 1.538 53.552 52.037 -0.040 0.000 0.635 154 A CB -0.611 18.362 19.000 -0.045 0.000 0.810 154 A HN 0.519 nan 8.150 nan 0.000 0.445 155 N N -0.768 117.912 118.700 -0.035 0.000 2.434 155 N HA 0.127 4.868 4.740 0.000 0.000 0.196 155 N C 0.967 176.465 175.510 -0.019 0.000 1.183 155 N CA 0.689 53.723 53.050 -0.027 0.000 0.849 155 N CB -0.088 38.381 38.487 -0.030 0.000 0.992 155 N HN 0.525 nan 8.380 nan 0.000 0.460 156 G N 1.121 109.911 108.800 -0.018 0.000 2.157 156 G HA2 -0.218 3.742 3.960 0.000 0.000 0.248 156 G HA3 -0.218 3.742 3.960 0.000 0.000 0.248 156 G C -0.240 174.657 174.900 -0.005 0.000 0.979 156 G CA -0.132 44.962 45.100 -0.011 0.000 0.650 156 G HN 0.215 nan 8.290 nan 0.000 0.529 157 K N 0.514 120.910 120.400 -0.007 0.000 2.326 157 K HA 0.325 4.645 4.320 0.000 0.000 0.275 157 K C -1.116 175.488 176.600 0.007 0.000 1.018 157 K CA -1.406 54.884 56.287 0.004 0.000 0.962 157 K CB 1.330 33.833 32.500 0.005 0.000 0.953 157 K HN 0.096 nan 8.250 nan 0.000 0.475 158 P HA -0.062 nan 4.420 nan 0.000 0.229 158 P C -0.466 176.846 177.300 0.021 0.000 1.160 158 P CA 0.955 64.066 63.100 0.018 0.000 0.777 158 P CB 0.476 32.191 31.700 0.025 0.000 0.814 159 N N -0.917 117.801 118.700 0.029 0.000 2.329 159 N HA 0.445 5.186 4.740 0.000 0.000 0.282 159 N C -0.351 175.169 175.510 0.017 0.000 1.198 159 N CA -0.477 52.592 53.050 0.031 0.000 0.790 159 N CB 2.389 40.914 38.487 0.064 0.000 1.579 159 N HN -0.123 nan 8.380 nan 0.000 0.475 160 G N 0.110 108.906 108.800 -0.006 0.000 2.489 160 G HA2 0.573 4.534 3.960 0.000 0.000 0.327 160 G HA3 0.573 4.534 3.960 0.000 0.000 0.327 160 G C -0.183 174.708 174.900 -0.015 0.000 1.189 160 G CA -0.671 44.406 45.100 -0.038 0.000 0.962 160 G HN 0.378 nan 8.290 nan 0.000 0.486 161 L N 1.383 122.599 121.223 -0.011 0.000 2.525 161 L HA 0.161 4.502 4.340 0.000 0.000 0.278 161 L C 1.611 178.548 176.870 0.112 0.000 1.218 161 L CA -0.256 54.601 54.840 0.028 0.000 0.878 161 L CB 0.423 42.595 42.059 0.188 0.000 1.127 161 L HN 0.730 nan 8.230 nan 0.000 0.492 162 T N -0.403 114.171 114.554 0.034 0.000 2.788 162 T HA 0.270 4.620 4.350 0.000 0.000 0.287 162 T C 1.367 176.147 174.700 0.134 0.000 1.007 162 T CA -0.662 61.497 62.100 0.098 0.000 1.005 162 T CB 1.016 69.891 68.868 0.012 0.000 1.012 162 T HN 0.422 nan 8.240 nan 0.000 0.530 163 I N 1.143 121.769 120.570 0.094 0.000 2.163 163 I HA -0.181 3.989 4.170 0.000 0.000 0.243 163 I C 2.811 178.865 176.117 -0.106 0.000 1.085 163 I CA 1.861 63.106 61.300 -0.092 0.000 1.347 163 I CB -0.561 37.387 38.000 -0.086 0.000 1.044 163 I HN 0.755 nan 8.210 nan 0.000 0.408 164 N N 0.571 119.241 118.700 -0.050 0.000 2.120 164 N HA -0.229 4.512 4.740 0.000 0.000 0.188 164 N C 1.874 177.371 175.510 -0.023 0.000 1.024 164 N CA 1.519 54.552 53.050 -0.030 0.000 0.852 164 N CB -0.018 38.466 38.487 -0.005 0.000 1.003 164 N HN 0.329 nan 8.380 nan 0.000 0.424 165 Q N -0.858 118.893 119.800 -0.082 0.000 2.050 165 Q HA -0.050 4.290 4.340 0.000 0.000 0.202 165 Q C 2.139 178.099 176.000 -0.067 0.000 0.980 165 Q CA 1.525 57.215 55.803 -0.190 0.000 0.840 165 Q CB -0.465 27.902 28.738 -0.617 0.000 0.898 165 Q HN 0.526 nan 8.270 nan 0.000 0.424 166 G N 0.470 109.243 108.800 -0.044 0.000 2.418 166 G HA2 -0.229 3.732 3.960 0.000 0.000 0.217 166 G HA3 -0.229 3.732 3.960 0.000 0.000 0.217 166 G C 1.432 176.310 174.900 -0.037 0.000 1.158 166 G CA 0.825 45.919 45.100 -0.011 0.000 0.771 166 G HN 0.425 nan 8.290 nan 0.000 0.545 167 A N 0.256 123.032 122.820 -0.074 0.000 2.066 167 A HA 0.150 4.470 4.320 0.000 0.000 0.218 167 A C 2.277 179.890 177.584 0.049 0.000 1.157 167 A CA 2.175 54.184 52.037 -0.046 0.000 0.670 167 A CB -0.356 18.604 19.000 -0.068 0.000 0.804 167 A HN 0.558 nan 8.150 nan 0.000 0.453 168 T N -3.921 110.681 114.554 0.080 0.000 3.182 168 T HA 0.345 4.695 4.350 0.000 0.000 0.277 168 T C 1.177 175.969 174.700 0.154 0.000 1.013 168 T CA 0.139 62.323 62.100 0.140 0.000 0.900 168 T CB -0.217 68.757 68.868 0.177 0.000 1.098 168 T HN 0.238 nan 8.240 nan 0.000 0.543 169 I N 2.131 122.778 120.570 0.128 0.000 2.761 169 I HA -0.062 4.108 4.170 0.000 0.000 0.261 169 I C 2.293 178.456 176.117 0.076 0.000 1.198 169 I CA 1.077 62.453 61.300 0.126 0.000 1.482 169 I CB 0.203 38.291 38.000 0.147 0.000 1.100 169 I HN 0.461 nan 8.210 nan 0.000 0.445 170 S N -1.310 114.442 115.700 0.087 0.000 2.501 170 S HA 0.063 4.533 4.470 0.000 0.000 0.220 170 S C 1.389 176.041 174.600 0.086 0.000 0.997 170 S CA 0.427 58.669 58.200 0.070 0.000 0.919 170 S CB 0.194 63.437 63.200 0.071 0.000 0.778 170 S HN 0.236 nan 8.310 nan 0.000 0.523 171 V N 1.747 121.733 119.914 0.119 0.000 2.939 171 V HA 0.123 4.244 4.120 0.000 0.000 0.228 171 V C 2.094 178.291 176.094 0.171 0.000 1.162 171 V CA 0.690 63.087 62.300 0.162 0.000 1.222 171 V CB -0.755 31.186 31.823 0.196 0.000 1.053 171 V HN 0.314 nan 8.190 nan 0.000 0.504 172 N N 0.888 119.701 118.700 0.187 0.000 2.106 172 N HA -0.080 4.660 4.740 0.000 0.000 0.188 172 N C -0.710 174.842 175.510 0.071 0.000 1.029 172 N CA 1.802 54.991 53.050 0.231 0.000 0.848 172 N CB -1.627 37.100 38.487 0.399 0.000 1.007 172 N HN 0.363 nan 8.380 nan 0.000 0.423 173 P HA -0.048 nan 4.420 nan 0.000 0.216 173 P C 1.592 178.820 177.300 -0.120 0.000 1.153 173 P CA 0.916 63.717 63.100 -0.499 0.000 0.848 173 P CB -0.045 31.305 31.700 -0.584 0.000 0.787 174 L N -1.646 119.559 121.223 -0.029 0.000 2.141 174 L HA -0.108 4.232 4.340 0.000 0.000 0.209 174 L C 2.259 179.210 176.870 0.135 0.000 1.094 174 L CA 1.559 56.433 54.840 0.057 0.000 0.763 174 L CB -1.706 40.388 42.059 0.059 0.000 0.908 174 L HN 0.036 nan 8.230 nan 0.000 0.437 175 T N 0.298 114.930 114.554 0.129 0.000 2.737 175 T HA -0.132 4.219 4.350 0.000 0.000 0.265 175 T C 2.100 176.670 174.700 -0.218 0.000 1.038 175 T CA 1.423 63.563 62.100 0.066 0.000 1.144 175 T CB -0.149 68.802 68.868 0.138 0.000 0.866 175 T HN 0.439 nan 8.240 nan 0.000 0.434 176 A N 0.418 123.176 122.820 -0.104 0.000 1.877 176 A HA -0.108 4.212 4.320 0.000 0.000 0.216 176 A C 2.100 179.638 177.584 -0.077 0.000 1.186 176 A CA 1.625 53.591 52.037 -0.119 0.000 0.620 176 A CB -1.156 17.881 19.000 0.061 0.000 0.822 176 A HN 0.577 nan 8.150 nan 0.000 0.443 177 Y N 0.310 120.574 120.300 -0.060 0.000 2.128 177 Y HA -0.195 4.355 4.550 0.000 0.000 0.284 177 Y C 2.072 177.971 175.900 -0.002 0.000 1.154 177 Y CA 2.076 60.173 58.100 -0.004 0.000 1.149 177 Y CB -0.226 38.233 38.460 -0.001 0.000 0.976 177 Y HN 0.229 nan 8.280 nan 0.000 0.505 178 L N -0.876 120.432 121.223 0.141 0.000 2.056 178 L HA -0.257 4.083 4.340 0.000 0.000 0.207 178 L C 2.505 179.453 176.870 0.131 0.000 1.078 178 L CA 1.379 56.323 54.840 0.173 0.000 0.749 178 L CB -0.463 41.795 42.059 0.331 0.000 0.901 178 L HN 0.302 nan 8.230 nan 0.000 0.433 179 M N -0.714 118.771 119.600 -0.192 0.000 2.159 179 M HA -0.220 4.261 4.480 0.000 0.000 0.263 179 M C 2.178 178.412 176.300 -0.110 0.000 1.063 179 M CA 1.701 56.845 55.300 -0.260 0.000 1.110 179 M CB -0.245 31.963 32.600 -0.653 0.000 1.374 179 M HN 0.271 nan 8.290 nan 0.000 0.411 180 L N -0.806 120.295 121.223 -0.203 0.000 2.240 180 L HA -0.086 4.255 4.340 0.000 0.000 0.211 180 L C 2.359 179.170 176.870 -0.098 0.000 1.106 180 L CA 1.391 56.099 54.840 -0.221 0.000 0.793 180 L CB -0.475 41.434 42.059 -0.249 0.000 0.927 180 L HN 0.443 nan 8.230 nan 0.000 0.446 181 T N -6.897 107.600 114.554 -0.096 0.000 2.959 181 T HA -0.027 4.324 4.350 0.000 0.000 0.254 181 T C 1.478 176.194 174.700 0.026 0.000 1.003 181 T CA -0.062 62.002 62.100 -0.059 0.000 0.950 181 T CB -0.077 68.648 68.868 -0.237 0.000 1.090 181 T HN 0.147 nan 8.240 nan 0.000 0.503 182 H N -0.376 118.644 119.070 -0.083 0.000 2.553 182 H HA 0.392 4.948 4.556 0.000 0.000 0.265 182 H C 0.653 175.667 175.328 -0.523 0.000 0.964 182 H CA 0.185 56.066 56.048 -0.278 0.000 1.156 182 H CB 0.124 29.682 29.762 -0.340 0.000 1.411 182 H HN 0.472 nan 8.280 nan 0.000 0.558 183 Y N -1.393 118.881 120.300 -0.042 0.000 2.678 183 Y HA 0.212 4.762 4.550 0.000 0.000 0.274 183 Y C 0.432 176.285 175.900 -0.078 0.000 1.114 183 Y CA 0.463 58.519 58.100 -0.075 0.000 1.274 183 Y CB 0.772 39.224 38.460 -0.013 0.000 1.438 183 Y HN 0.008 nan 8.280 nan 0.000 0.493 184 V N -0.797 119.166 119.914 0.082 0.000 2.735 184 V HA 0.513 4.633 4.120 0.000 0.000 0.310 184 V C -0.825 175.237 176.094 -0.054 0.000 1.061 184 V CA -1.498 60.804 62.300 0.003 0.000 0.913 184 V CB 2.019 33.844 31.823 0.004 0.000 1.005 184 V HN 0.101 nan 8.190 nan 0.000 0.428 185 K N 4.152 124.519 120.400 -0.055 0.000 2.267 185 K HA 0.581 4.901 4.320 0.000 0.000 0.282 185 K C -0.959 175.572 176.600 -0.115 0.000 1.078 185 K CA -0.579 55.670 56.287 -0.063 0.000 0.903 185 K CB 0.734 33.224 32.500 -0.018 0.000 1.111 185 K HN 0.829 nan 8.250 nan 0.000 0.475 186 L N 3.896 124.953 121.223 -0.277 0.000 2.292 186 L HA 0.214 4.554 4.340 0.000 0.000 0.284 186 L C 0.291 177.085 176.870 -0.126 0.000 1.065 186 L CA -0.677 53.942 54.840 -0.368 0.000 0.806 186 L CB 1.479 42.951 42.059 -0.978 0.000 1.175 186 L HN 0.620 nan 8.230 nan 0.000 0.431 187 T N 4.578 119.120 114.554 -0.020 0.000 2.799 187 T HA 0.148 4.498 4.350 0.000 0.000 0.296 187 T C -2.259 172.521 174.700 0.133 0.000 0.947 187 T CA -0.874 61.267 62.100 0.067 0.000 1.141 187 T CB 0.398 69.298 68.868 0.053 0.000 0.891 187 T HN 0.323 nan 8.240 nan 0.000 0.533 188 P HA 0.142 nan 4.420 nan 0.000 0.264 188 P C 1.150 178.502 177.300 0.087 0.000 1.183 188 P CA 0.780 63.990 63.100 0.182 0.000 0.763 188 P CB 0.263 32.031 31.700 0.115 0.000 0.807 189 G N 2.808 111.637 108.800 0.049 0.000 2.284 189 G HA2 -0.320 3.640 3.960 0.000 0.000 0.247 189 G HA3 -0.320 3.640 3.960 0.000 0.000 0.247 189 G C 0.989 175.873 174.900 -0.026 0.000 1.012 189 G CA 0.634 45.729 45.100 -0.008 0.000 0.618 189 G HN 0.544 nan 8.290 nan 0.000 0.521 190 K N -0.433 119.970 120.400 0.005 0.000 2.354 190 K HA 0.187 4.508 4.320 0.000 0.000 0.210 190 K C 0.130 176.764 176.600 0.057 0.000 1.184 190 K CA 0.124 56.440 56.287 0.047 0.000 0.880 190 K CB 0.298 32.845 32.500 0.079 0.000 1.328 190 K HN 0.245 nan 8.250 nan 0.000 0.466 191 D N -0.293 120.132 120.400 0.040 0.000 2.358 191 D HA 0.145 4.786 4.640 0.000 0.000 0.244 191 D C -0.716 175.576 176.300 -0.015 0.000 1.163 191 D CA 0.151 54.215 54.000 0.108 0.000 0.945 191 D CB 0.579 41.399 40.800 0.034 0.000 1.152 191 D HN -0.045 nan 8.370 nan 0.000 0.451 192 W N 0.581 121.892 121.300 0.017 0.000 2.819 192 W HA 0.424 5.085 4.660 0.000 0.000 0.337 192 W C -0.410 176.161 176.519 0.086 0.000 1.077 192 W CA -1.014 56.341 57.345 0.016 0.000 1.226 192 W CB 0.733 30.195 29.460 0.003 0.000 1.419 192 W HN 0.189 nan 8.180 nan 0.000 0.502 193 F N 1.853 121.923 119.950 0.200 0.000 2.523 193 F HA 0.875 5.402 4.527 0.000 0.000 0.329 193 F C -1.073 174.861 175.800 0.223 0.000 1.061 193 F CA -1.766 56.330 58.000 0.159 0.000 0.967 193 F CB 1.321 40.361 39.000 0.066 0.000 1.218 193 F HN 0.273 nan 8.300 nan 0.000 0.480 194 I N 2.378 123.142 120.570 0.322 0.000 2.608 194 I HA 0.415 4.586 4.170 0.000 0.000 0.295 194 I C -1.680 174.627 176.117 0.316 0.000 1.049 194 I CA -0.630 60.802 61.300 0.221 0.000 1.063 194 I CB 2.063 40.172 38.000 0.182 0.000 1.248 194 I HN 0.985 nan 8.210 nan 0.000 0.424 195 Q N 4.552 124.516 119.800 0.274 0.000 2.379 195 Q HA 0.492 4.833 4.340 0.000 0.000 0.278 195 Q C -1.740 174.382 176.000 0.203 0.000 1.068 195 Q CA -1.022 54.950 55.803 0.281 0.000 0.816 195 Q CB 1.992 30.949 28.738 0.364 0.000 1.387 195 Q HN 0.695 nan 8.270 nan 0.000 0.413 196 N N 0.011 118.819 118.700 0.181 0.000 2.538 196 N HA 0.480 5.221 4.740 0.000 0.000 0.292 196 N C 0.454 176.049 175.510 0.142 0.000 1.262 196 N CA 0.012 53.142 53.050 0.134 0.000 0.976 196 N CB 0.201 38.745 38.487 0.096 0.000 1.161 196 N HN 1.021 nan 8.380 nan 0.000 0.598 197 G N -2.059 106.802 108.800 0.102 0.000 2.366 197 G HA2 -0.176 3.784 3.960 0.000 0.000 0.299 197 G HA3 -0.176 3.784 3.960 0.000 0.000 0.299 197 G C 0.881 175.855 174.900 0.123 0.000 1.020 197 G CA 0.556 45.715 45.100 0.099 0.000 1.026 197 G HN 1.015 nan 8.290 nan 0.000 0.512 198 G N -0.426 108.440 108.800 0.109 0.000 2.471 198 G HA2 0.061 4.021 3.960 0.000 0.000 0.219 198 G HA3 0.061 4.021 3.960 0.000 0.000 0.219 198 G C 1.683 176.631 174.900 0.082 0.000 1.125 198 G CA 1.838 47.004 45.100 0.109 0.000 0.775 198 G HN 1.456 nan 8.290 nan 0.000 0.548 199 T N -0.896 113.697 114.554 0.065 0.000 3.107 199 T HA 0.255 4.606 4.350 0.000 0.000 0.249 199 T C 1.367 176.093 174.700 0.045 0.000 1.096 199 T CA 0.491 62.617 62.100 0.043 0.000 1.012 199 T CB -0.141 68.747 68.868 0.032 0.000 0.977 199 T HN 0.294 nan 8.240 nan 0.000 0.527 200 S N 0.425 116.170 115.700 0.075 0.000 2.600 200 S HA 0.657 5.127 4.470 0.000 0.000 0.265 200 S C 1.819 176.459 174.600 0.068 0.000 1.325 200 S CA -0.329 57.925 58.200 0.090 0.000 1.002 200 S CB 0.966 64.252 63.200 0.143 0.000 0.921 200 S HN 0.397 nan 8.310 nan 0.000 0.554 201 A N 1.366 124.231 122.820 0.074 0.000 1.883 201 A HA -0.017 4.303 4.320 0.000 0.000 0.217 201 A C 2.193 179.803 177.584 0.044 0.000 1.186 201 A CA 1.769 53.807 52.037 0.003 0.000 0.624 201 A CB -1.400 17.668 19.000 0.113 0.000 0.822 201 A HN 0.820 nan 8.150 nan 0.000 0.444 202 V N -0.080 119.972 119.914 0.229 0.000 2.343 202 V HA -0.170 3.950 4.120 0.000 0.000 0.247 202 V C 2.818 179.030 176.094 0.196 0.000 1.051 202 V CA 1.876 64.342 62.300 0.276 0.000 1.036 202 V CB -1.461 30.512 31.823 0.251 0.000 0.654 202 V HN 0.630 nan 8.190 nan 0.000 0.451 203 G N -0.049 108.864 108.800 0.189 0.000 2.446 203 G HA2 -0.279 3.682 3.960 0.000 0.000 0.217 203 G HA3 -0.279 3.682 3.960 0.000 0.000 0.217 203 G C 1.667 176.639 174.900 0.121 0.000 1.168 203 G CA 1.039 46.242 45.100 0.172 0.000 0.771 203 G HN 0.491 nan 8.290 nan 0.000 0.551 204 K N -0.640 119.775 120.400 0.026 0.000 2.103 204 K HA 0.020 4.340 4.320 0.000 0.000 0.204 204 K C 2.196 178.772 176.600 -0.040 0.000 1.052 204 K CA 0.864 57.124 56.287 -0.045 0.000 0.945 204 K CB -0.290 32.122 32.500 -0.147 0.000 0.722 204 K HN 0.503 nan 8.250 nan 0.000 0.443 205 Y N 0.770 121.118 120.300 0.080 0.000 2.165 205 Y HA -0.271 4.279 4.550 0.000 0.000 0.286 205 Y C 2.548 178.480 175.900 0.055 0.000 1.155 205 Y CA 0.678 58.815 58.100 0.063 0.000 1.164 205 Y CB -0.179 38.326 38.460 0.074 0.000 0.978 205 Y HN 0.120 nan 8.280 nan 0.000 0.513 206 A N -0.497 122.454 122.820 0.218 0.000 1.898 206 A HA -0.183 4.138 4.320 0.000 0.000 0.216 206 A C 2.342 180.089 177.584 0.272 0.000 1.181 206 A CA 1.882 54.008 52.037 0.148 0.000 0.620 206 A CB -0.913 18.136 19.000 0.080 0.000 0.819 206 A HN 0.381 nan 8.150 nan 0.000 0.442 207 S N -0.141 115.710 115.700 0.251 0.000 2.370 207 S HA -0.227 4.243 4.470 0.000 0.000 0.226 207 S C 2.119 176.774 174.600 0.093 0.000 1.033 207 S CA 1.679 59.995 58.200 0.193 0.000 1.011 207 S CB -0.352 62.905 63.200 0.095 0.000 0.852 207 S HN 0.716 nan 8.310 nan 0.000 0.457 208 Q N 0.311 120.143 119.800 0.053 0.000 2.079 208 Q HA 0.012 4.353 4.340 0.000 0.000 0.200 208 Q C 2.172 178.095 176.000 -0.128 0.000 0.974 208 Q CA 1.155 56.933 55.803 -0.042 0.000 0.840 208 Q CB -0.335 28.391 28.738 -0.021 0.000 0.898 208 Q HN 0.512 nan 8.270 nan 0.000 0.430 209 I N 0.465 121.005 120.570 -0.051 0.000 2.286 209 I HA -0.190 3.980 4.170 0.000 0.000 0.248 209 I C 2.328 178.361 176.117 -0.139 0.000 1.115 209 I CA 1.064 62.303 61.300 -0.101 0.000 1.392 209 I CB -0.565 37.489 38.000 0.090 0.000 1.065 209 I HN 0.276 nan 8.210 nan 0.000 0.418 210 G N 0.797 109.622 108.800 0.042 0.000 2.446 210 G HA2 -0.312 3.648 3.960 0.000 0.000 0.217 210 G HA3 -0.312 3.648 3.960 0.000 0.000 0.217 210 G C 1.704 176.543 174.900 -0.102 0.000 1.168 210 G CA 0.925 46.104 45.100 0.133 0.000 0.771 210 G HN 0.317 nan 8.290 nan 0.000 0.551 211 K N -0.035 120.297 120.400 -0.113 0.000 2.057 211 K HA 0.057 4.377 4.320 0.000 0.000 0.207 211 K C 2.521 178.981 176.600 -0.234 0.000 1.049 211 K CA 0.865 57.054 56.287 -0.163 0.000 0.931 211 K CB -0.267 32.146 32.500 -0.144 0.000 0.714 211 K HN 0.345 nan 8.250 nan 0.000 0.440 212 L N 0.727 121.760 121.223 -0.317 0.000 2.141 212 L HA -0.117 4.223 4.340 0.000 0.000 0.209 212 L C 1.878 178.578 176.870 -0.284 0.000 1.094 212 L CA 0.810 55.426 54.840 -0.373 0.000 0.763 212 L CB -0.051 41.580 42.059 -0.715 0.000 0.908 212 L HN 0.225 nan 8.230 nan 0.000 0.437 213 L N -0.756 120.221 121.223 -0.409 0.000 2.628 213 L HA 0.148 4.488 4.340 0.000 0.000 0.229 213 L C 0.166 176.676 176.870 -0.600 0.000 1.137 213 L CA -0.166 54.331 54.840 -0.572 0.000 0.909 213 L CB -0.130 41.304 42.059 -1.042 0.000 1.137 213 L HN 0.322 nan 8.230 nan 0.000 0.470 214 N N 0.434 118.915 118.700 -0.366 0.000 2.740 214 N HA -0.197 4.543 4.740 0.000 0.000 0.248 214 N C -0.470 175.034 175.510 -0.010 0.000 1.062 214 N CA 0.943 53.890 53.050 -0.172 0.000 0.704 214 N CB -1.671 36.763 38.487 -0.090 0.000 0.968 214 N HN 0.313 nan 8.380 nan 0.000 0.547 215 F N 0.504 120.420 119.950 -0.058 0.000 2.399 215 F HA 0.312 4.839 4.527 0.000 0.000 0.334 215 F C 1.318 176.973 175.800 -0.242 0.000 1.097 215 F CA -1.184 56.776 58.000 -0.068 0.000 1.076 215 F CB 0.883 39.966 39.000 0.138 0.000 1.162 215 F HN -0.174 nan 8.300 nan 0.000 0.495 216 N N 1.566 120.072 118.700 -0.323 0.000 2.525 216 N HA 0.293 5.033 4.740 0.000 0.000 0.271 216 N C -0.676 174.396 175.510 -0.729 0.000 1.194 216 N CA -0.079 52.439 53.050 -0.886 0.000 0.964 216 N CB 1.727 38.956 38.487 -2.097 0.000 1.126 216 N HN 0.672 nan 8.380 nan 0.000 0.452 217 S N -0.047 115.256 115.700 -0.661 0.000 2.550 217 S HA 0.631 5.101 4.470 0.000 0.000 0.270 217 S C -0.818 173.698 174.600 -0.141 0.000 1.145 217 S CA -0.914 56.911 58.200 -0.625 0.000 0.852 217 S CB 1.019 63.428 63.200 -1.318 0.000 1.119 217 S HN 0.383 nan 8.310 nan 0.000 0.465 218 I N 1.939 122.498 120.570 -0.019 0.000 2.406 218 I HA 0.445 4.615 4.170 0.000 0.000 0.290 218 I C -0.267 175.876 176.117 0.043 0.000 0.999 218 I CA -0.415 60.941 61.300 0.093 0.000 1.124 218 I CB 2.155 40.289 38.000 0.223 0.000 1.289 218 I HN 0.632 nan 8.210 nan 0.000 0.441 219 S N 4.977 120.712 115.700 0.057 0.000 2.437 219 S HA 0.482 4.952 4.470 0.000 0.000 0.305 219 S C -0.277 174.386 174.600 0.105 0.000 1.109 219 S CA -0.588 57.664 58.200 0.086 0.000 1.099 219 S CB 1.544 64.785 63.200 0.068 0.000 1.004 219 S HN 0.272 nan 8.310 nan 0.000 0.475 220 V N 5.886 125.869 119.914 0.115 0.000 2.407 220 V HA 0.540 4.661 4.120 0.000 0.000 0.278 220 V C 0.163 176.306 176.094 0.080 0.000 1.037 220 V CA -0.519 61.841 62.300 0.100 0.000 0.900 220 V CB 0.512 32.395 31.823 0.100 0.000 0.983 220 V HN 0.805 nan 8.190 nan 0.000 0.459 221 I N 1.593 122.199 120.570 0.061 0.000 2.934 221 I HA 0.688 4.858 4.170 0.000 0.000 0.306 221 I C -0.070 176.066 176.117 0.033 0.000 1.110 221 I CA -1.275 60.054 61.300 0.048 0.000 1.019 221 I CB 2.007 40.033 38.000 0.043 0.000 1.227 221 I HN 0.363 nan 8.210 nan 0.000 0.434 222 R N 1.901 122.419 120.500 0.029 0.000 2.679 222 R HA 0.099 4.439 4.340 0.000 0.000 0.268 222 R C -0.414 175.894 176.300 0.012 0.000 1.044 222 R CA -0.258 55.853 56.100 0.019 0.000 1.105 222 R CB 0.261 30.572 30.300 0.019 0.000 0.989 222 R HN 0.605 nan 8.270 nan 0.000 0.447 223 D N 1.358 121.761 120.400 0.004 0.000 2.357 223 D HA 0.115 4.755 4.640 0.000 0.000 0.242 223 D C -0.226 176.076 176.300 0.003 0.000 1.153 223 D CA 0.118 54.118 54.000 -0.000 0.000 0.918 223 D CB 0.727 41.522 40.800 -0.008 0.000 1.181 223 D HN 0.456 nan 8.370 nan 0.000 0.435 224 R N 1.075 121.576 120.500 0.002 0.000 2.716 224 R HA 0.330 4.670 4.340 0.000 0.000 0.271 224 R C -2.477 173.824 176.300 0.001 0.000 1.028 224 R CA -1.229 54.873 56.100 0.003 0.000 0.883 224 R CB 0.177 30.481 30.300 0.006 0.000 1.250 224 R HN 0.095 nan 8.270 nan 0.000 0.465 225 P HA -0.111 nan 4.420 nan 0.000 0.220 225 P C 0.139 177.439 177.300 0.001 0.000 1.148 225 P CA 1.245 64.345 63.100 0.000 0.000 0.803 225 P CB 0.011 31.711 31.700 0.000 0.000 0.782 226 N N -0.279 118.422 118.700 0.002 0.000 2.546 226 N HA 0.033 4.774 4.740 0.000 0.000 0.286 226 N C 1.023 176.534 175.510 0.003 0.000 1.259 226 N CA -0.364 52.687 53.050 0.002 0.000 0.939 226 N CB -0.681 37.807 38.487 0.002 0.000 1.243 226 N HN -0.038 nan 8.380 nan 0.000 0.511 227 L N 0.781 122.005 121.223 0.003 0.000 2.021 227 L HA -0.197 4.144 4.340 0.000 0.000 0.215 227 L C 1.078 177.951 176.870 0.006 0.000 1.074 227 L CA 2.066 56.909 54.840 0.005 0.000 0.760 227 L CB -0.495 41.566 42.059 0.002 0.000 0.889 227 L HN 0.081 nan 8.230 nan 0.000 0.433 228 D N -0.775 119.628 120.400 0.005 0.000 2.144 228 D HA -0.219 4.422 4.640 0.000 0.000 0.200 228 D C 2.070 178.373 176.300 0.005 0.000 0.978 228 D CA 1.435 55.439 54.000 0.006 0.000 0.833 228 D CB -0.079 40.724 40.800 0.006 0.000 0.961 228 D HN 0.662 nan 8.370 nan 0.000 0.470 229 E N 0.685 120.887 120.200 0.003 0.000 2.077 229 E HA -0.141 4.209 4.350 0.000 0.000 0.193 229 E C 1.944 178.545 176.600 0.002 0.000 0.989 229 E CA 0.927 57.328 56.400 0.002 0.000 0.800 229 E CB 0.065 29.765 29.700 0.001 0.000 0.746 229 E HN 0.013 nan 8.360 nan 0.000 0.452 230 V N 0.828 120.745 119.914 0.004 0.000 2.295 230 V HA -0.236 3.885 4.120 0.000 0.000 0.246 230 V C 2.505 178.603 176.094 0.006 0.000 1.049 230 V CA 1.473 63.776 62.300 0.005 0.000 1.024 230 V CB -0.272 31.557 31.823 0.009 0.000 0.648 230 V HN 0.231 nan 8.190 nan 0.000 0.447 231 V N 0.348 120.267 119.914 0.008 0.000 2.287 231 V HA -0.294 3.826 4.120 0.000 0.000 0.248 231 V C 2.733 178.827 176.094 -0.000 0.000 1.053 231 V CA 2.172 64.477 62.300 0.008 0.000 1.027 231 V CB -1.148 30.683 31.823 0.013 0.000 0.646 231 V HN 0.571 nan 8.190 nan 0.000 0.447 232 A N -0.971 121.848 122.820 -0.001 0.000 1.940 232 A HA -0.254 4.067 4.320 0.000 0.000 0.219 232 A C 2.549 180.127 177.584 -0.010 0.000 1.176 232 A CA 2.354 54.388 52.037 -0.006 0.000 0.631 232 A CB -0.747 18.250 19.000 -0.004 0.000 0.814 232 A HN 0.489 nan 8.150 nan 0.000 0.446 233 S N -0.744 114.952 115.700 -0.007 0.000 2.387 233 S HA -0.019 4.451 4.470 0.000 0.000 0.226 233 S C 1.884 176.477 174.600 -0.011 0.000 1.026 233 S CA 1.179 59.374 58.200 -0.009 0.000 0.972 233 S CB -0.423 62.774 63.200 -0.006 0.000 0.814 233 S HN 0.500 nan 8.310 nan 0.000 0.477 234 L N 0.696 121.915 121.223 -0.007 0.000 2.109 234 L HA -0.017 4.323 4.340 0.000 0.000 0.207 234 L C 2.606 179.465 176.870 -0.019 0.000 1.086 234 L CA 1.111 55.948 54.840 -0.006 0.000 0.760 234 L CB -0.408 41.655 42.059 0.006 0.000 0.910 234 L HN 0.246 nan 8.230 nan 0.000 0.437 235 K N 0.158 120.543 120.400 -0.025 0.000 2.057 235 K HA -0.233 4.087 4.320 0.000 0.000 0.206 235 K C 2.025 178.600 176.600 -0.043 0.000 1.050 235 K CA 1.488 57.750 56.287 -0.041 0.000 0.935 235 K CB -0.085 32.391 32.500 -0.041 0.000 0.715 235 K HN 0.274 nan 8.250 nan 0.000 0.439 236 E N 1.246 121.427 120.200 -0.033 0.000 2.118 236 E HA -0.188 4.162 4.350 0.000 0.000 0.195 236 E C 1.915 178.492 176.600 -0.038 0.000 0.992 236 E CA 0.871 57.251 56.400 -0.034 0.000 0.804 236 E CB 0.005 29.690 29.700 -0.025 0.000 0.741 236 E HN 0.221 nan 8.360 nan 0.000 0.458 237 L N -1.119 120.085 121.223 -0.032 0.000 2.093 237 L HA -0.008 4.333 4.340 0.000 0.000 0.208 237 L C 1.825 178.670 176.870 -0.042 0.000 1.085 237 L CA 1.170 55.990 54.840 -0.032 0.000 0.755 237 L CB -0.013 42.034 42.059 -0.020 0.000 0.904 237 L HN 0.510 nan 8.230 nan 0.000 0.435 238 G N -1.684 107.090 108.800 -0.043 0.000 3.288 238 G HA2 -0.010 3.950 3.960 0.000 0.000 0.219 238 G HA3 -0.010 3.950 3.960 0.000 0.000 0.219 238 G C 0.206 175.064 174.900 -0.070 0.000 0.944 238 G CA -0.207 44.856 45.100 -0.061 0.000 0.854 238 G HN 0.333 nan 8.290 nan 0.000 0.632 239 A N 0.903 123.689 122.820 -0.058 0.000 2.520 239 A HA 0.575 4.895 4.320 0.000 0.000 0.245 239 A C 1.582 179.089 177.584 -0.129 0.000 1.072 239 A CA 1.446 53.429 52.037 -0.090 0.000 0.761 239 A CB 0.257 19.228 19.000 -0.048 0.000 1.004 239 A HN 0.527 nan 8.150 nan 0.000 0.499 240 T N 1.851 116.290 114.554 -0.192 0.000 2.737 240 T HA -0.023 4.327 4.350 0.000 0.000 0.265 240 T C 0.684 175.259 174.700 -0.208 0.000 1.038 240 T CA 1.273 63.239 62.100 -0.222 0.000 1.144 240 T CB -0.065 68.588 68.868 -0.359 0.000 0.866 240 T HN 0.738 nan 8.240 nan 0.000 0.434 241 Q N 0.318 120.009 119.800 -0.181 0.000 2.397 241 Q HA 0.621 4.961 4.340 0.000 0.000 0.275 241 Q C -1.461 174.510 176.000 -0.048 0.000 1.090 241 Q CA -0.507 55.156 55.803 -0.232 0.000 0.809 241 Q CB 3.072 31.416 28.738 -0.657 0.000 1.362 241 Q HN 0.086 nan 8.270 nan 0.000 0.431 242 V N 3.350 123.271 119.914 0.012 0.000 2.487 242 V HA 0.606 4.726 4.120 0.000 0.000 0.298 242 V C -0.070 176.099 176.094 0.125 0.000 1.028 242 V CA -0.704 61.634 62.300 0.063 0.000 0.860 242 V CB 1.662 33.505 31.823 0.034 0.000 0.991 242 V HN 0.719 nan 8.190 nan 0.000 0.427 243 I N 1.452 122.108 120.570 0.143 0.000 2.892 243 I HA 0.847 5.017 4.170 0.000 0.000 0.306 243 I C 0.371 176.519 176.117 0.052 0.000 1.078 243 I CA -0.567 60.806 61.300 0.122 0.000 1.032 243 I CB 2.547 40.680 38.000 0.221 0.000 1.229 243 I HN 0.632 nan 8.210 nan 0.000 0.435 244 T N -0.479 114.070 114.554 -0.009 0.000 2.788 244 T HA 0.264 4.614 4.350 0.000 0.000 0.287 244 T C 0.822 175.514 174.700 -0.013 0.000 1.007 244 T CA -0.367 61.724 62.100 -0.015 0.000 1.005 244 T CB 1.174 70.016 68.868 -0.043 0.000 1.012 244 T HN 0.698 nan 8.240 nan 0.000 0.530 245 E N 0.601 120.799 120.200 -0.004 0.000 2.110 245 E HA -0.135 4.216 4.350 0.000 0.000 0.193 245 E C 1.807 178.394 176.600 -0.022 0.000 0.988 245 E CA 1.112 57.512 56.400 0.001 0.000 0.804 245 E CB -0.288 29.417 29.700 0.008 0.000 0.745 245 E HN 0.653 nan 8.360 nan 0.000 0.458 246 D N 0.969 121.344 120.400 -0.042 0.000 2.104 246 D HA -0.176 4.464 4.640 0.000 0.000 0.194 246 D C 2.005 178.243 176.300 -0.102 0.000 0.994 246 D CA 1.082 55.045 54.000 -0.062 0.000 0.830 246 D CB -0.138 40.620 40.800 -0.070 0.000 0.959 246 D HN 0.307 nan 8.370 nan 0.000 0.452 247 Q N 0.120 119.820 119.800 -0.167 0.000 2.124 247 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 247 Q C 1.951 177.884 176.000 -0.111 0.000 0.977 247 Q CA 0.844 56.452 55.803 -0.326 0.000 0.850 247 Q CB -0.105 28.297 28.738 -0.559 0.000 0.901 247 Q HN 0.149 nan 8.270 nan 0.000 0.429 248 N N 0.999 119.688 118.700 -0.017 0.000 2.104 248 N HA -0.156 4.584 4.740 0.000 0.000 0.190 248 N C 1.171 176.700 175.510 0.032 0.000 1.024 248 N CA 1.299 54.380 53.050 0.050 0.000 0.853 248 N CB -0.083 38.432 38.487 0.047 0.000 1.008 248 N HN 0.189 nan 8.380 nan 0.000 0.424 249 N N -0.547 118.154 118.700 0.002 0.000 2.457 249 N HA -0.052 4.689 4.740 0.000 0.000 0.180 249 N C -0.014 175.496 175.510 -0.000 0.000 1.050 249 N CA 0.195 53.244 53.050 -0.002 0.000 0.906 249 N CB -0.317 38.164 38.487 -0.011 0.000 0.968 249 N HN 0.098 nan 8.380 nan 0.000 0.445 250 S N 0.961 116.662 115.700 0.001 0.000 2.455 250 S HA 0.122 4.592 4.470 0.000 0.000 0.278 250 S C 1.197 175.824 174.600 0.045 0.000 1.216 250 S CA -0.457 57.751 58.200 0.013 0.000 1.055 250 S CB 0.679 63.873 63.200 -0.009 0.000 0.939 250 S HN 0.070 nan 8.310 nan 0.000 0.494 251 K N 3.494 123.905 120.400 0.017 0.000 2.103 251 K HA -0.135 4.185 4.320 0.000 0.000 0.207 251 K C 1.445 178.051 176.600 0.009 0.000 1.048 251 K CA 1.744 58.034 56.287 0.005 0.000 0.930 251 K CB -0.063 32.432 32.500 -0.009 0.000 0.716 251 K HN 0.620 nan 8.250 nan 0.000 0.444 252 E N -0.079 120.136 120.200 0.025 0.000 2.338 252 E HA -0.125 4.226 4.350 0.000 0.000 0.197 252 E C 1.239 177.876 176.600 0.060 0.000 1.007 252 E CA 0.564 56.978 56.400 0.023 0.000 0.849 252 E CB -0.089 29.624 29.700 0.022 0.000 0.774 252 E HN 0.189 nan 8.360 nan 0.000 0.506 253 F N 0.252 120.137 119.950 -0.108 0.000 2.743 253 F HA 0.249 4.776 4.527 0.000 0.000 0.297 253 F C 1.972 177.647 175.800 -0.207 0.000 1.131 253 F CA 0.521 58.428 58.000 -0.155 0.000 1.426 253 F CB -0.274 38.644 39.000 -0.136 0.000 1.116 253 F HN 0.027 nan 8.300 nan 0.000 0.583 254 G N 1.506 110.216 108.800 -0.149 0.000 2.513 254 G HA2 -0.272 3.688 3.960 0.000 0.000 0.219 254 G HA3 -0.272 3.688 3.960 0.000 0.000 0.219 254 G C -0.524 174.164 174.900 -0.353 0.000 1.160 254 G CA 0.981 45.941 45.100 -0.233 0.000 0.767 254 G HN 0.273 nan 8.290 nan 0.000 0.571 255 P HA -0.044 nan 4.420 nan 0.000 0.216 255 P C 2.025 179.044 177.300 -0.469 0.000 1.150 255 P CA 1.651 64.565 63.100 -0.310 0.000 0.837 255 P CB -0.208 31.363 31.700 -0.215 0.000 0.786 256 T N -0.721 113.416 114.554 -0.696 0.000 2.777 256 T HA -0.088 4.262 4.350 0.000 0.000 0.266 256 T C 1.774 175.669 174.700 -1.342 0.000 1.040 256 T CA 1.043 62.542 62.100 -1.002 0.000 1.141 256 T CB -0.813 67.271 68.868 -1.307 0.000 0.868 256 T HN 0.057 nan 8.240 nan 0.000 0.444 257 I N 0.726 120.519 120.570 -1.295 0.000 2.252 257 I HA -0.143 4.027 4.170 0.000 0.000 0.245 257 I C 2.607 178.381 176.117 -0.572 0.000 1.102 257 I CA 1.204 61.908 61.300 -0.993 0.000 1.385 257 I CB -0.237 37.374 38.000 -0.649 0.000 1.064 257 I HN 0.162 nan 8.210 nan 0.000 0.414 258 K N 0.839 120.966 120.400 -0.454 0.000 2.063 258 K HA -0.300 4.020 4.320 0.000 0.000 0.208 258 K C 2.074 178.520 176.600 -0.257 0.000 1.048 258 K CA 2.083 58.191 56.287 -0.299 0.000 0.928 258 K CB -0.043 32.317 32.500 -0.233 0.000 0.713 258 K HN 0.123 nan 8.250 nan 0.000 0.442 259 E N -0.093 119.930 120.200 -0.295 0.000 2.106 259 E HA -0.172 4.179 4.350 0.000 0.000 0.192 259 E C 1.619 178.187 176.600 -0.053 0.000 0.984 259 E CA 1.371 57.666 56.400 -0.176 0.000 0.806 259 E CB -0.211 29.377 29.700 -0.186 0.000 0.750 259 E HN 0.372 nan 8.360 nan 0.000 0.458 260 W N 0.553 121.712 121.300 -0.234 0.000 2.338 260 W HA -0.108 4.552 4.660 0.000 0.000 0.304 260 W C 2.131 178.494 176.519 -0.260 0.000 1.212 260 W CA 0.809 58.020 57.345 -0.224 0.000 1.264 260 W CB -1.005 28.219 29.460 -0.393 0.000 1.142 260 W HN 0.192 nan 8.180 nan 0.000 0.512 261 I N -0.088 120.341 120.570 -0.235 0.000 2.233 261 I HA -0.270 3.900 4.170 0.000 0.000 0.243 261 I C 2.485 178.597 176.117 -0.007 0.000 1.093 261 I CA 1.418 62.525 61.300 -0.321 0.000 1.380 261 I CB -0.641 37.083 38.000 -0.461 0.000 1.067 261 I HN -0.150 nan 8.210 nan 0.000 0.413 262 K N 0.639 121.023 120.400 -0.027 0.000 2.044 262 K HA -0.252 4.069 4.320 0.000 0.000 0.210 262 K C 2.245 178.887 176.600 0.070 0.000 1.049 262 K CA 1.530 57.827 56.287 0.016 0.000 0.927 262 K CB 0.005 32.495 32.500 -0.017 0.000 0.713 262 K HN 0.204 nan 8.250 nan 0.000 0.443 263 Q N 0.075 119.934 119.800 0.098 0.000 2.224 263 Q HA -0.102 4.238 4.340 0.000 0.000 0.203 263 Q C 2.112 178.204 176.000 0.154 0.000 0.970 263 Q CA 1.664 57.539 55.803 0.119 0.000 0.865 263 Q CB -0.004 28.816 28.738 0.137 0.000 0.922 263 Q HN 0.492 nan 8.270 nan 0.000 0.445 264 S N -1.220 114.623 115.700 0.238 0.000 2.522 264 S HA 0.081 4.552 4.470 0.000 0.000 0.227 264 S C 1.542 176.251 174.600 0.183 0.000 0.986 264 S CA 0.832 59.186 58.200 0.256 0.000 0.929 264 S CB 0.031 63.527 63.200 0.493 0.000 0.769 264 S HN 0.465 nan 8.310 nan 0.000 0.529 265 G N 0.242 109.135 108.800 0.155 0.000 2.168 265 G HA2 -0.131 3.829 3.960 0.000 0.000 0.263 265 G HA3 -0.131 3.829 3.960 0.000 0.000 0.263 265 G C 0.447 175.424 174.900 0.128 0.000 0.977 265 G CA 0.265 45.433 45.100 0.113 0.000 0.659 265 G HN 1.122 nan 8.290 nan 0.000 0.533 266 G N -1.172 107.747 108.800 0.199 0.000 2.971 266 G HA2 0.723 4.683 3.960 0.000 0.000 0.235 266 G HA3 0.723 4.683 3.960 0.000 0.000 0.235 266 G C -0.557 174.465 174.900 0.202 0.000 1.351 266 G CA -0.249 44.975 45.100 0.207 0.000 1.039 266 G HN 0.416 nan 8.290 nan 0.000 0.563 267 E N -1.290 119.042 120.200 0.220 0.000 2.367 267 E HA 0.520 4.870 4.350 0.000 0.000 0.273 267 E C -0.923 175.803 176.600 0.211 0.000 0.903 267 E CA -1.041 55.449 56.400 0.151 0.000 0.764 267 E CB 2.443 32.198 29.700 0.092 0.000 1.252 267 E HN 0.563 nan 8.360 nan 0.000 0.446 268 A N 2.043 124.934 122.820 0.119 0.000 2.376 268 A HA 0.178 4.498 4.320 0.000 0.000 0.298 268 A C 0.349 178.015 177.584 0.137 0.000 1.271 268 A CA -0.016 52.118 52.037 0.161 0.000 0.926 268 A CB -0.069 18.966 19.000 0.059 0.000 1.141 268 A HN 0.559 nan 8.150 nan 0.000 0.539 269 K N 1.106 121.594 120.400 0.146 0.000 2.360 269 K HA 0.269 4.590 4.320 0.000 0.000 0.196 269 K C -0.527 176.131 176.600 0.097 0.000 1.049 269 K CA 0.217 56.563 56.287 0.099 0.000 1.049 269 K CB 0.418 32.952 32.500 0.058 0.000 0.881 269 K HN 0.542 nan 8.250 nan 0.000 0.542 270 L N 0.083 121.390 121.223 0.139 0.000 2.493 270 L HA 0.539 4.880 4.340 0.000 0.000 0.265 270 L C -2.025 174.963 176.870 0.196 0.000 0.954 270 L CA -0.654 54.261 54.840 0.125 0.000 0.844 270 L CB 2.009 44.112 42.059 0.074 0.000 1.302 270 L HN -0.051 nan 8.230 nan 0.000 0.405 271 A N 5.599 128.520 122.820 0.169 0.000 2.343 271 A HA 0.831 5.152 4.320 0.000 0.000 0.316 271 A C -1.490 176.195 177.584 0.169 0.000 1.104 271 A CA -0.508 51.651 52.037 0.203 0.000 0.768 271 A CB 0.992 20.122 19.000 0.216 0.000 1.213 271 A HN 0.672 nan 8.150 nan 0.000 0.456 272 L N 2.526 123.874 121.223 0.209 0.000 2.298 272 L HA 0.438 4.779 4.340 0.000 0.000 0.284 272 L C -0.224 176.811 176.870 0.275 0.000 1.013 272 L CA -0.693 54.278 54.840 0.219 0.000 0.824 272 L CB 1.430 43.597 42.059 0.180 0.000 1.221 272 L HN 0.777 nan 8.230 nan 0.000 0.418 273 N N 2.423 121.275 118.700 0.252 0.000 2.417 273 N HA 0.385 5.125 4.740 0.000 0.000 0.274 273 N C 0.025 175.516 175.510 -0.031 0.000 0.987 273 N CA -0.736 52.397 53.050 0.138 0.000 0.912 273 N CB 1.464 40.017 38.487 0.110 0.000 1.177 273 N HN 0.692 nan 8.380 nan 0.000 0.490 274 C N 1.595 120.801 119.300 -0.157 0.000 3.240 274 C HA 0.517 4.978 4.460 0.000 0.000 0.271 274 C C 0.801 175.691 174.990 -0.167 0.000 1.534 274 C CA -0.435 58.345 59.018 -0.396 0.000 1.796 274 C CB -1.346 25.953 27.740 -0.735 0.000 2.892 274 C HN 0.466 nan 8.230 nan 0.000 0.566 275 V N 1.133 121.008 119.914 -0.065 0.000 2.996 275 V HA 0.652 4.772 4.120 0.000 0.000 0.235 275 V C 1.711 177.801 176.094 -0.007 0.000 1.205 275 V CA 1.572 63.859 62.300 -0.022 0.000 1.225 275 V CB -0.474 31.355 31.823 0.009 0.000 0.995 275 V HN 1.103 nan 8.190 nan 0.000 0.484 276 G N -0.433 108.370 108.800 0.005 0.000 2.698 276 G HA2 0.340 4.300 3.960 0.000 0.000 0.225 276 G HA3 0.340 4.300 3.960 0.000 0.000 0.225 276 G C 0.560 175.474 174.900 0.024 0.000 1.345 276 G CA -0.417 44.693 45.100 0.016 0.000 0.871 276 G HN 1.749 nan 8.290 nan 0.000 0.540 277 G N -0.674 108.142 108.800 0.026 0.000 2.582 277 G HA2 -0.230 3.730 3.960 0.000 0.000 0.288 277 G HA3 -0.230 3.730 3.960 0.000 0.000 0.288 277 G C 1.148 176.059 174.900 0.019 0.000 1.247 277 G CA 1.305 46.420 45.100 0.026 0.000 0.972 277 G HN 1.558 nan 8.290 nan 0.000 0.557 278 K N 0.010 120.419 120.400 0.016 0.000 2.103 278 K HA -0.048 4.273 4.320 0.000 0.000 0.207 278 K C 2.963 179.569 176.600 0.011 0.000 1.048 278 K CA 1.644 57.936 56.287 0.009 0.000 0.930 278 K CB -0.347 32.158 32.500 0.008 0.000 0.716 278 K HN 0.383 nan 8.250 nan 0.000 0.444 279 S N 1.055 116.767 115.700 0.019 0.000 2.368 279 S HA -0.166 4.304 4.470 0.000 0.000 0.225 279 S C 2.139 176.758 174.600 0.031 0.000 1.030 279 S CA 1.936 60.153 58.200 0.027 0.000 0.999 279 S CB -0.269 62.950 63.200 0.033 0.000 0.844 279 S HN 0.457 nan 8.310 nan 0.000 0.459 280 S N 0.340 116.058 115.700 0.030 0.000 2.368 280 S HA -0.114 4.356 4.470 0.000 0.000 0.225 280 S C 1.945 176.546 174.600 0.001 0.000 1.030 280 S CA 1.800 60.022 58.200 0.036 0.000 0.999 280 S CB -1.529 61.699 63.200 0.046 0.000 0.844 280 S HN 0.585 nan 8.310 nan 0.000 0.459 281 T N 1.964 116.507 114.554 -0.018 0.000 2.684 281 T HA 0.012 4.362 4.350 0.000 0.000 0.267 281 T C 2.036 176.696 174.700 -0.066 0.000 1.036 281 T CA 1.529 63.591 62.100 -0.062 0.000 1.148 281 T CB -1.262 67.582 68.868 -0.041 0.000 0.863 281 T HN 0.650 nan 8.240 nan 0.000 0.436 282 G N 2.107 110.893 108.800 -0.024 0.000 2.446 282 G HA2 -0.176 3.784 3.960 0.000 0.000 0.217 282 G HA3 -0.176 3.784 3.960 0.000 0.000 0.217 282 G C 1.609 176.510 174.900 0.002 0.000 1.168 282 G CA 1.068 46.164 45.100 -0.007 0.000 0.771 282 G HN 0.687 nan 8.290 nan 0.000 0.551 283 I N -1.277 119.307 120.570 0.024 0.000 2.439 283 I HA 0.217 4.387 4.170 0.000 0.000 0.251 283 I C 2.765 178.896 176.117 0.024 0.000 1.139 283 I CA 1.237 62.569 61.300 0.053 0.000 1.438 283 I CB -0.313 37.747 38.000 0.100 0.000 1.085 283 I HN 0.130 nan 8.210 nan 0.000 0.427 284 A N 1.898 124.691 122.820 -0.045 0.000 1.902 284 A HA -0.126 4.195 4.320 0.000 0.000 0.217 284 A C 2.477 179.927 177.584 -0.224 0.000 1.181 284 A CA 1.412 53.336 52.037 -0.188 0.000 0.623 284 A CB -0.671 18.024 19.000 -0.507 0.000 0.818 284 A HN 0.456 nan 8.150 nan 0.000 0.443 285 R N -0.446 119.948 120.500 -0.176 0.000 2.189 285 R HA -0.049 4.292 4.340 0.000 0.000 0.223 285 R C 1.472 177.718 176.300 -0.089 0.000 1.092 285 R CA 1.307 57.321 56.100 -0.144 0.000 0.989 285 R CB -0.144 30.093 30.300 -0.105 0.000 0.876 285 R HN 0.479 nan 8.270 nan 0.000 0.457 286 K N 0.181 120.549 120.400 -0.054 0.000 2.426 286 K HA 0.124 4.445 4.320 0.000 0.000 0.193 286 K C 0.274 176.859 176.600 -0.026 0.000 1.028 286 K CA 0.087 56.347 56.287 -0.045 0.000 1.047 286 K CB 0.278 32.767 32.500 -0.018 0.000 0.821 286 K HN 0.063 nan 8.250 nan 0.000 0.513 287 L N 1.729 122.958 121.223 0.011 0.000 2.417 287 L HA 0.070 4.410 4.340 0.000 0.000 0.268 287 L C 0.289 177.178 176.870 0.033 0.000 1.158 287 L CA -0.488 54.387 54.840 0.058 0.000 0.819 287 L CB 0.376 42.524 42.059 0.148 0.000 1.112 287 L HN 0.091 nan 8.230 nan 0.000 0.458 288 N N 1.063 119.787 118.700 0.039 0.000 2.288 288 N HA -0.004 4.736 4.740 0.000 0.000 0.237 288 N C 0.100 175.649 175.510 0.065 0.000 1.311 288 N CA -0.213 52.857 53.050 0.034 0.000 0.909 288 N CB 0.142 38.648 38.487 0.032 0.000 1.167 288 N HN 0.564 nan 8.380 nan 0.000 0.476 289 N N 1.065 119.799 118.700 0.058 0.000 2.292 289 N HA -0.171 4.569 4.740 0.000 0.000 0.242 289 N C -0.574 174.983 175.510 0.079 0.000 1.243 289 N CA 0.373 53.468 53.050 0.075 0.000 0.851 289 N CB 0.113 38.636 38.487 0.060 0.000 1.093 289 N HN 0.501 nan 8.380 nan 0.000 0.450 290 N N -0.305 118.448 118.700 0.089 0.000 2.818 290 N HA -0.121 4.620 4.740 0.000 0.000 0.250 290 N C -0.102 175.443 175.510 0.058 0.000 1.108 290 N CA 0.931 54.021 53.050 0.066 0.000 0.745 290 N CB -1.746 36.770 38.487 0.049 0.000 1.104 290 N HN 0.662 nan 8.380 nan 0.000 0.557 291 G N 0.165 109.026 108.800 0.101 0.000 2.503 291 G HA2 0.491 4.451 3.960 0.000 0.000 0.257 291 G HA3 0.491 4.451 3.960 0.000 0.000 0.257 291 G C -0.125 174.736 174.900 -0.065 0.000 1.214 291 G CA -0.331 44.830 45.100 0.100 0.000 0.839 291 G HN 0.200 nan 8.290 nan 0.000 0.559 292 L N 1.659 122.838 121.223 -0.073 0.000 2.362 292 L HA 0.702 5.042 4.340 0.000 0.000 0.275 292 L C -0.266 176.539 176.870 -0.109 0.000 0.998 292 L CA -0.862 53.866 54.840 -0.187 0.000 0.820 292 L CB 1.963 43.971 42.059 -0.085 0.000 1.270 292 L HN 0.584 nan 8.230 nan 0.000 0.415 293 M N 5.706 125.188 119.600 -0.195 0.000 2.268 293 M HA 0.549 5.030 4.480 0.000 0.000 0.344 293 M C -1.833 174.451 176.300 -0.026 0.000 1.106 293 M CA -0.535 54.772 55.300 0.011 0.000 1.010 293 M CB 1.179 33.906 32.600 0.212 0.000 1.649 293 M HN 0.608 nan 8.290 nan 0.000 0.443 294 L N 4.187 125.414 121.223 0.008 0.000 2.305 294 L HA 0.462 4.802 4.340 0.000 0.000 0.284 294 L C -0.429 176.526 176.870 0.142 0.000 1.013 294 L CA -0.587 54.259 54.840 0.010 0.000 0.819 294 L CB 1.988 43.978 42.059 -0.116 0.000 1.227 294 L HN 0.659 nan 8.230 nan 0.000 0.417 295 T N 2.251 116.900 114.554 0.157 0.000 2.743 295 T HA 0.253 4.603 4.350 0.000 0.000 0.292 295 T C 0.205 175.055 174.700 0.251 0.000 0.972 295 T CA -0.045 62.153 62.100 0.164 0.000 0.967 295 T CB 0.314 69.237 68.868 0.092 0.000 0.926 295 T HN 0.553 nan 8.240 nan 0.000 0.459 296 Y N 1.565 121.945 120.300 0.132 0.000 2.500 296 Y HA 0.700 5.251 4.550 0.000 0.000 0.246 296 Y C 0.467 176.460 175.900 0.155 0.000 1.146 296 Y CA -0.671 57.558 58.100 0.215 0.000 1.230 296 Y CB 0.497 39.121 38.460 0.273 0.000 1.214 296 Y HN 0.671 nan 8.280 nan 0.000 0.526 297 G N -0.620 107.991 108.800 -0.315 0.000 2.550 297 G HA2 0.542 4.503 3.960 0.000 0.000 0.293 297 G HA3 0.542 4.503 3.960 0.000 0.000 0.293 297 G C -1.338 173.448 174.900 -0.190 0.000 1.402 297 G CA -0.497 44.443 45.100 -0.267 0.000 0.784 297 G HN 0.598 nan 8.290 nan 0.000 0.482 298 G N -1.430 107.295 108.800 -0.126 0.000 2.703 298 G HA2 0.567 4.527 3.960 0.000 0.000 0.294 298 G HA3 0.567 4.527 3.960 0.000 0.000 0.294 298 G C -0.975 173.896 174.900 -0.047 0.000 1.451 298 G CA -0.651 44.400 45.100 -0.082 0.000 0.869 298 G HN 0.751 nan 8.290 nan 0.000 0.516 299 M N 2.035 121.625 119.600 -0.017 0.000 3.252 299 M HA 0.557 5.038 4.480 0.000 0.000 0.252 299 M C 0.596 176.933 176.300 0.063 0.000 1.162 299 M CA -0.581 54.730 55.300 0.019 0.000 1.063 299 M CB -0.619 31.993 32.600 0.021 0.000 1.238 299 M HN 1.051 nan 8.290 nan 0.000 0.564 300 S N 1.819 117.559 115.700 0.066 0.000 3.416 300 S HA -0.185 4.285 4.470 0.000 0.000 0.534 300 S C 0.094 174.912 174.600 0.363 0.000 0.664 300 S CA 0.762 59.081 58.200 0.199 0.000 1.377 300 S CB -1.277 62.091 63.200 0.279 0.000 1.037 300 S HN 0.759 nan 8.310 nan 0.000 0.845 301 F N 0.483 120.428 119.950 -0.008 0.000 3.100 301 F HA -0.201 4.326 4.527 0.000 0.000 0.283 301 F C 0.847 176.645 175.800 -0.004 0.000 0.900 301 F CA 1.595 59.591 58.000 -0.007 0.000 1.010 301 F CB -1.790 37.207 39.000 -0.005 0.000 1.029 301 F HN 0.718 nan 8.300 nan 0.000 0.637 302 Q N 1.313 121.173 119.800 0.100 0.000 2.456 302 Q HA 0.301 4.641 4.340 0.000 0.000 0.252 302 Q C -1.983 174.032 176.000 0.026 0.000 1.042 302 Q CA -1.893 53.949 55.803 0.064 0.000 0.766 302 Q CB 1.777 30.546 28.738 0.052 0.000 1.196 302 Q HN 0.007 nan 8.270 nan 0.000 0.504 303 P HA 0.012 nan 4.420 nan 0.000 0.272 303 P C -0.240 177.075 177.300 0.027 0.000 1.230 303 P CA -0.275 62.833 63.100 0.014 0.000 0.788 303 P CB 0.909 32.622 31.700 0.021 0.000 0.949 304 V N 2.213 122.147 119.914 0.033 0.000 2.485 304 V HA 0.077 4.197 4.120 0.000 0.000 0.287 304 V C 0.774 176.910 176.094 0.070 0.000 1.022 304 V CA 0.830 63.165 62.300 0.058 0.000 1.067 304 V CB -0.409 31.462 31.823 0.081 0.000 0.967 304 V HN 0.589 nan 8.190 nan 0.000 0.479 305 T N 7.010 121.598 114.554 0.058 0.000 2.864 305 T HA 0.575 4.925 4.350 0.000 0.000 0.299 305 T C -0.493 174.220 174.700 0.022 0.000 1.011 305 T CA -0.274 61.855 62.100 0.048 0.000 0.975 305 T CB 0.586 69.471 68.868 0.029 0.000 0.962 305 T HN 0.328 nan 8.240 nan 0.000 0.448 306 I N 4.479 125.075 120.570 0.044 0.000 2.466 306 I HA 0.385 4.555 4.170 0.000 0.000 0.289 306 I C -2.390 173.703 176.117 -0.040 0.000 1.026 306 I CA -3.080 58.179 61.300 -0.069 0.000 1.078 306 I CB 1.467 39.412 38.000 -0.092 0.000 1.249 306 I HN 0.305 nan 8.210 nan 0.000 0.429 307 P HA 0.149 nan 4.420 nan 0.000 0.265 307 P C 1.064 178.355 177.300 -0.016 0.000 1.193 307 P CA 0.121 63.189 63.100 -0.055 0.000 0.765 307 P CB 0.637 32.287 31.700 -0.084 0.000 0.823 308 T N 1.100 115.697 114.554 0.072 0.000 2.685 308 T HA -0.212 4.139 4.350 0.000 0.000 0.268 308 T C 1.833 176.557 174.700 0.040 0.000 1.034 308 T CA 2.247 64.420 62.100 0.121 0.000 1.149 308 T CB -0.675 68.230 68.868 0.061 0.000 0.860 308 T HN 0.656 nan 8.240 nan 0.000 0.449 309 S N 1.760 117.469 115.700 0.014 0.000 2.400 309 S HA -0.050 4.421 4.470 0.000 0.000 0.232 309 S C 2.069 176.680 174.600 0.018 0.000 1.025 309 S CA 0.903 59.133 58.200 0.050 0.000 0.993 309 S CB -0.827 62.503 63.200 0.217 0.000 0.808 309 S HN 0.503 nan 8.310 nan 0.000 0.478 310 L N -0.789 120.380 121.223 -0.090 0.000 2.056 310 L HA -0.055 4.286 4.340 0.000 0.000 0.207 310 L C 2.629 179.468 176.870 -0.051 0.000 1.078 310 L CA 1.652 56.391 54.840 -0.169 0.000 0.749 310 L CB -0.867 40.872 42.059 -0.534 0.000 0.901 310 L HN 0.288 nan 8.230 nan 0.000 0.433 311 Y N 0.108 120.435 120.300 0.044 0.000 2.145 311 Y HA -0.212 4.338 4.550 0.000 0.000 0.286 311 Y C 2.533 178.410 175.900 -0.039 0.000 1.145 311 Y CA 1.163 59.312 58.100 0.081 0.000 1.148 311 Y CB -0.113 38.377 38.460 0.050 0.000 0.981 311 Y HN 0.044 nan 8.280 nan 0.000 0.507 312 I N -1.681 118.862 120.570 -0.045 0.000 2.277 312 I HA -0.234 3.936 4.170 0.000 0.000 0.243 312 I C 1.341 177.287 176.117 -0.284 0.000 1.094 312 I CA 1.435 62.543 61.300 -0.319 0.000 1.393 312 I CB -0.220 37.337 38.000 -0.737 0.000 1.078 312 I HN 0.130 nan 8.210 nan 0.000 0.417 313 F N 0.025 120.018 119.950 0.072 0.000 2.717 313 F HA 0.157 4.685 4.527 0.000 0.000 0.295 313 F C 1.657 177.483 175.800 0.044 0.000 1.117 313 F CA 0.012 58.038 58.000 0.045 0.000 1.361 313 F CB 0.298 39.311 39.000 0.023 0.000 1.112 313 F HN -0.205 nan 8.300 nan 0.000 0.594 314 K N 0.272 120.783 120.400 0.186 0.000 2.478 314 K HA 0.102 4.423 4.320 0.000 0.000 0.205 314 K C -0.129 176.560 176.600 0.149 0.000 1.033 314 K CA -0.144 56.230 56.287 0.144 0.000 1.091 314 K CB -0.133 32.429 32.500 0.103 0.000 0.844 314 K HN -0.003 nan 8.250 nan 0.000 0.507 315 N N 1.604 120.390 118.700 0.144 0.000 2.707 315 N HA -0.251 4.490 4.740 0.000 0.000 0.253 315 N C -0.856 174.748 175.510 0.157 0.000 0.998 315 N CA 0.170 53.299 53.050 0.132 0.000 0.751 315 N CB -1.611 36.932 38.487 0.093 0.000 0.920 315 N HN 0.297 nan 8.380 nan 0.000 0.539 316 F N 0.391 120.356 119.950 0.025 0.000 2.384 316 F HA 0.504 5.031 4.527 0.000 0.000 0.338 316 F C 0.480 176.327 175.800 0.079 0.000 1.103 316 F CA 0.008 57.994 58.000 -0.024 0.000 1.157 316 F CB 0.981 39.867 39.000 -0.190 0.000 1.167 316 F HN 0.059 nan 8.300 nan 0.000 0.529 317 T N 4.004 118.131 114.554 -0.712 0.000 2.841 317 T HA 0.457 4.807 4.350 0.000 0.000 0.283 317 T C -1.018 173.205 174.700 -0.795 0.000 1.000 317 T CA -0.770 61.051 62.100 -0.465 0.000 0.977 317 T CB 1.246 69.986 68.868 -0.213 0.000 0.979 317 T HN 0.644 nan 8.240 nan 0.000 0.446 318 S N 1.393 116.926 115.700 -0.279 0.000 2.552 318 S HA 0.894 5.365 4.470 0.000 0.000 0.314 318 S C -0.435 174.160 174.600 -0.008 0.000 1.099 318 S CA -0.783 57.350 58.200 -0.112 0.000 1.070 318 S CB 1.543 64.863 63.200 0.199 0.000 0.998 318 S HN 0.981 nan 8.310 nan 0.000 0.474 319 A N 2.736 125.544 122.820 -0.020 0.000 2.504 319 A HA 1.026 5.346 4.320 0.000 0.000 0.285 319 A C 0.130 177.736 177.584 0.036 0.000 1.261 319 A CA -0.635 51.406 52.037 0.007 0.000 0.741 319 A CB 0.988 19.979 19.000 -0.015 0.000 1.327 319 A HN 1.378 nan 8.150 nan 0.000 0.441 320 G N -1.460 107.375 108.800 0.059 0.000 2.489 320 G HA2 0.624 4.584 3.960 0.000 0.000 0.327 320 G HA3 0.624 4.584 3.960 0.000 0.000 0.327 320 G C -1.603 173.403 174.900 0.177 0.000 1.189 320 G CA -0.453 44.714 45.100 0.110 0.000 0.962 320 G HN 0.965 nan 8.290 nan 0.000 0.486 321 F N 0.458 120.469 119.950 0.102 0.000 2.557 321 F HA 0.643 5.170 4.527 0.000 0.000 0.316 321 F C -2.018 173.975 175.800 0.321 0.000 1.141 321 F CA -1.255 56.841 58.000 0.160 0.000 0.922 321 F CB 2.021 41.071 39.000 0.084 0.000 1.194 321 F HN 0.463 nan 8.300 nan 0.000 0.443 322 W N 7.843 128.795 121.300 -0.580 0.000 2.728 322 W HA 0.356 5.016 4.660 0.000 0.000 0.324 322 W C -0.415 175.786 176.519 -0.530 0.000 1.012 322 W CA -1.264 55.883 57.345 -0.329 0.000 1.279 322 W CB 1.171 30.552 29.460 -0.131 0.000 1.289 322 W HN 0.440 nan 8.180 nan 0.000 0.418 323 V N 4.703 124.453 119.914 -0.274 0.000 2.392 323 V HA -0.254 3.866 4.120 0.000 0.000 0.249 323 V C 1.837 177.726 176.094 -0.342 0.000 1.059 323 V CA 3.248 65.391 62.300 -0.261 0.000 1.051 323 V CB -0.282 31.643 31.823 0.171 0.000 0.658 323 V HN 0.673 nan 8.190 nan 0.000 0.455 324 T N -0.236 113.978 114.554 -0.567 0.000 2.684 324 T HA -0.219 4.132 4.350 0.000 0.000 0.267 324 T C 1.806 176.037 174.700 -0.782 0.000 1.036 324 T CA 1.945 63.625 62.100 -0.700 0.000 1.148 324 T CB -0.232 68.069 68.868 -0.944 0.000 0.863 324 T HN 0.588 nan 8.240 nan 0.000 0.436 325 E N 0.833 120.384 120.200 -1.082 0.000 2.072 325 E HA -0.035 4.315 4.350 0.000 0.000 0.191 325 E C 1.979 178.387 176.600 -0.318 0.000 0.985 325 E CA 0.582 56.613 56.400 -0.614 0.000 0.801 325 E CB -0.537 28.937 29.700 -0.377 0.000 0.750 325 E HN 0.339 nan 8.360 nan 0.000 0.452 326 L N -0.065 120.977 121.223 -0.300 0.000 2.083 326 L HA -0.026 4.314 4.340 0.000 0.000 0.209 326 L C 1.803 178.589 176.870 -0.140 0.000 1.083 326 L CA 1.626 56.361 54.840 -0.175 0.000 0.752 326 L CB -0.115 41.823 42.059 -0.201 0.000 0.899 326 L HN 0.244 nan 8.230 nan 0.000 0.433 327 L N -1.516 119.608 121.223 -0.165 0.000 2.607 327 L HA 0.032 4.372 4.340 0.000 0.000 0.228 327 L C 2.228 179.040 176.870 -0.097 0.000 1.123 327 L CA -0.022 54.748 54.840 -0.115 0.000 0.890 327 L CB -0.396 41.606 42.059 -0.096 0.000 1.103 327 L HN 0.201 nan 8.230 nan 0.000 0.468 328 K N 1.007 121.329 120.400 -0.129 0.000 2.052 328 K HA -0.190 4.131 4.320 0.000 0.000 0.215 328 K C 0.508 177.077 176.600 -0.051 0.000 1.053 328 K CA 1.572 57.800 56.287 -0.099 0.000 0.934 328 K CB 0.028 32.443 32.500 -0.141 0.000 0.717 328 K HN 0.305 nan 8.250 nan 0.000 0.450 329 N N 0.523 119.190 118.700 -0.055 0.000 2.541 329 N HA 0.034 4.774 4.740 0.000 0.000 0.297 329 N C -0.920 174.570 175.510 -0.033 0.000 1.503 329 N CA 0.041 53.069 53.050 -0.036 0.000 0.919 329 N CB 0.818 39.282 38.487 -0.038 0.000 1.305 329 N HN 0.074 nan 8.380 nan 0.000 0.501 330 N N 0.817 119.493 118.700 -0.039 0.000 2.673 330 N HA 0.080 4.820 4.740 0.000 0.000 0.265 330 N C 0.847 176.329 175.510 -0.048 0.000 1.709 330 N CA -0.115 52.910 53.050 -0.043 0.000 0.792 330 N CB 0.715 39.170 38.487 -0.053 0.000 1.286 330 N HN 0.074 nan 8.380 nan 0.000 0.506 331 K N 0.376 120.755 120.400 -0.036 0.000 2.103 331 K HA -0.135 4.185 4.320 0.000 0.000 0.207 331 K C 1.336 177.906 176.600 -0.050 0.000 1.048 331 K CA 1.355 57.617 56.287 -0.042 0.000 0.930 331 K CB 0.251 32.733 32.500 -0.030 0.000 0.716 331 K HN 0.435 nan 8.250 nan 0.000 0.444 332 E N 0.327 120.501 120.200 -0.043 0.000 2.106 332 E HA -0.201 4.149 4.350 0.000 0.000 0.192 332 E C 2.033 178.598 176.600 -0.058 0.000 0.984 332 E CA 0.848 57.221 56.400 -0.045 0.000 0.806 332 E CB -0.018 29.662 29.700 -0.033 0.000 0.750 332 E HN 0.254 nan 8.360 nan 0.000 0.458 333 L N 1.488 122.672 121.223 -0.065 0.000 2.093 333 L HA -0.111 4.229 4.340 0.000 0.000 0.208 333 L C 2.292 179.106 176.870 -0.093 0.000 1.085 333 L CA 1.848 56.635 54.840 -0.089 0.000 0.755 333 L CB -0.427 41.553 42.059 -0.132 0.000 0.904 333 L HN -0.015 nan 8.230 nan 0.000 0.435 334 K N -1.325 119.025 120.400 -0.083 0.000 2.026 334 K HA -0.171 4.149 4.320 0.000 0.000 0.208 334 K C 1.884 178.430 176.600 -0.089 0.000 1.048 334 K CA 2.029 58.269 56.287 -0.078 0.000 0.929 334 K CB -0.257 32.201 32.500 -0.070 0.000 0.713 334 K HN 0.376 nan 8.250 nan 0.000 0.439 335 T N 0.073 114.577 114.554 -0.084 0.000 2.652 335 T HA -0.180 4.170 4.350 0.000 0.000 0.267 335 T C 1.972 176.603 174.700 -0.114 0.000 1.039 335 T CA 1.755 63.803 62.100 -0.086 0.000 1.153 335 T CB -0.504 68.322 68.868 -0.069 0.000 0.863 335 T HN 0.322 nan 8.240 nan 0.000 0.428 336 S N 0.277 115.908 115.700 -0.115 0.000 2.370 336 S HA -0.177 4.293 4.470 0.000 0.000 0.226 336 S C 2.196 176.656 174.600 -0.233 0.000 1.033 336 S CA 2.045 60.159 58.200 -0.144 0.000 1.011 336 S CB -0.804 62.335 63.200 -0.102 0.000 0.852 336 S HN 0.577 nan 8.310 nan 0.000 0.457 337 T N 2.384 116.801 114.554 -0.227 0.000 2.737 337 T HA -0.015 4.335 4.350 0.000 0.000 0.265 337 T C 1.694 176.165 174.700 -0.380 0.000 1.038 337 T CA 1.298 63.182 62.100 -0.360 0.000 1.144 337 T CB -0.514 68.239 68.868 -0.193 0.000 0.866 337 T HN 0.263 nan 8.240 nan 0.000 0.434 338 L N 2.060 123.147 121.223 -0.227 0.000 2.042 338 L HA -0.067 4.274 4.340 0.000 0.000 0.210 338 L C 1.988 178.744 176.870 -0.189 0.000 1.076 338 L CA 1.631 56.369 54.840 -0.171 0.000 0.749 338 L CB -0.904 41.096 42.059 -0.097 0.000 0.893 338 L HN 0.116 nan 8.230 nan 0.000 0.432 339 N N -0.702 117.876 118.700 -0.203 0.000 2.104 339 N HA -0.232 4.508 4.740 0.000 0.000 0.190 339 N C 1.831 177.156 175.510 -0.309 0.000 1.024 339 N CA 1.296 54.227 53.050 -0.199 0.000 0.853 339 N CB -0.258 38.126 38.487 -0.172 0.000 1.008 339 N HN 0.442 nan 8.380 nan 0.000 0.424 340 Q N 0.571 120.084 119.800 -0.480 0.000 2.046 340 Q HA 0.021 4.361 4.340 0.000 0.000 0.200 340 Q C 1.774 177.311 176.000 -0.772 0.000 0.975 340 Q CA 1.081 56.415 55.803 -0.782 0.000 0.836 340 Q CB -0.185 27.891 28.738 -1.103 0.000 0.896 340 Q HN 0.231 nan 8.270 nan 0.000 0.428 341 I N 0.314 120.568 120.570 -0.528 0.000 2.226 341 I HA -0.235 3.935 4.170 0.000 0.000 0.245 341 I C 2.262 178.300 176.117 -0.131 0.000 1.100 341 I CA 1.186 62.306 61.300 -0.299 0.000 1.374 341 I CB -1.106 36.757 38.000 -0.229 0.000 1.057 341 I HN 0.298 nan 8.210 nan 0.000 0.413 342 I N 1.116 121.647 120.570 -0.065 0.000 2.163 342 I HA -0.290 3.880 4.170 0.000 0.000 0.243 342 I C 2.779 178.929 176.117 0.055 0.000 1.085 342 I CA 1.521 62.864 61.300 0.072 0.000 1.347 342 I CB -0.477 37.539 38.000 0.027 0.000 1.044 342 I HN 0.131 nan 8.210 nan 0.000 0.408 343 A N 0.285 123.061 122.820 -0.073 0.000 1.908 343 A HA -0.225 4.096 4.320 0.000 0.000 0.218 343 A C 2.066 179.710 177.584 0.101 0.000 1.181 343 A CA 1.427 53.438 52.037 -0.042 0.000 0.627 343 A CB -0.919 17.986 19.000 -0.159 0.000 0.818 343 A HN 0.536 nan 8.150 nan 0.000 0.445 344 W N -1.033 120.233 121.300 -0.057 0.000 2.388 344 W HA -0.084 4.576 4.660 0.000 0.000 0.294 344 W C 2.164 178.678 176.519 -0.007 0.000 1.212 344 W CA 0.649 57.951 57.345 -0.072 0.000 1.271 344 W CB -1.337 28.029 29.460 -0.156 0.000 1.126 344 W HN 0.573 nan 8.180 nan 0.000 0.535 345 Y N 0.497 120.933 120.300 0.227 0.000 2.145 345 Y HA -0.226 4.325 4.550 0.000 0.000 0.286 345 Y C 2.443 178.406 175.900 0.106 0.000 1.145 345 Y CA 1.461 59.650 58.100 0.148 0.000 1.148 345 Y CB -0.371 38.163 38.460 0.123 0.000 0.981 345 Y HN -0.017 nan 8.280 nan 0.000 0.507 346 E N 0.133 120.481 120.200 0.246 0.000 2.110 346 E HA -0.217 4.133 4.350 0.000 0.000 0.193 346 E C 1.571 178.243 176.600 0.120 0.000 0.988 346 E CA 1.329 57.813 56.400 0.139 0.000 0.804 346 E CB -0.137 29.615 29.700 0.086 0.000 0.745 346 E HN 0.587 nan 8.360 nan 0.000 0.458 347 E N -0.588 119.699 120.200 0.144 0.000 2.481 347 E HA 0.031 4.381 4.350 0.000 0.000 0.195 347 E C 0.890 177.551 176.600 0.102 0.000 1.047 347 E CA 0.313 56.783 56.400 0.118 0.000 0.867 347 E CB 0.429 30.218 29.700 0.148 0.000 0.858 347 E HN 0.359 nan 8.360 nan 0.000 0.513 348 G N 1.630 110.507 108.800 0.129 0.000 2.143 348 G HA2 -0.351 3.610 3.960 0.000 0.000 0.248 348 G HA3 -0.351 3.610 3.960 0.000 0.000 0.248 348 G C 0.776 175.714 174.900 0.064 0.000 0.991 348 G CA 0.658 45.821 45.100 0.106 0.000 0.689 348 G HN 0.256 nan 8.290 nan 0.000 0.522 349 K N -1.459 118.965 120.400 0.041 0.000 2.361 349 K HA 0.417 4.738 4.320 0.000 0.000 0.194 349 K C 0.481 176.986 176.600 -0.158 0.000 1.032 349 K CA 0.073 56.299 56.287 -0.102 0.000 1.048 349 K CB 0.500 32.864 32.500 -0.226 0.000 0.842 349 K HN 0.298 nan 8.250 nan 0.000 0.526 350 L N 0.383 121.583 121.223 -0.039 0.000 2.362 350 L HA 0.347 4.688 4.340 0.000 0.000 0.271 350 L C -1.026 175.949 176.870 0.175 0.000 1.002 350 L CA -0.120 54.699 54.840 -0.036 0.000 0.818 350 L CB 2.353 44.278 42.059 -0.223 0.000 1.298 350 L HN -0.194 nan 8.230 nan 0.000 0.420 351 T N 2.335 117.018 114.554 0.214 0.000 2.863 351 T HA 0.469 4.819 4.350 0.000 0.000 0.285 351 T C -1.217 173.692 174.700 0.348 0.000 1.009 351 T CA -0.669 61.611 62.100 0.299 0.000 0.989 351 T CB 1.367 70.319 68.868 0.140 0.000 1.004 351 T HN 0.652 nan 8.240 nan 0.000 0.455 352 D N 1.227 121.861 120.400 0.391 0.000 2.329 352 D HA 0.468 5.108 4.640 0.000 0.000 0.246 352 D C 0.040 176.385 176.300 0.075 0.000 1.111 352 D CA -0.721 53.444 54.000 0.275 0.000 0.941 352 D CB 0.928 41.914 40.800 0.310 0.000 1.169 352 D HN 0.575 nan 8.370 nan 0.000 0.441 353 A N 1.444 124.259 122.820 -0.009 0.000 2.425 353 A HA 0.202 4.523 4.320 0.000 0.000 0.249 353 A C 0.347 177.947 177.584 0.026 0.000 1.084 353 A CA -0.546 51.485 52.037 -0.010 0.000 0.781 353 A CB 0.040 19.017 19.000 -0.037 0.000 1.019 353 A HN 0.493 nan 8.150 nan 0.000 0.490 354 K N 2.047 122.457 120.400 0.018 0.000 2.368 354 K HA 0.263 4.584 4.320 0.000 0.000 0.282 354 K C 0.019 176.625 176.600 0.010 0.000 1.035 354 K CA 0.070 56.366 56.287 0.016 0.000 0.973 354 K CB 0.682 33.187 32.500 0.008 0.000 0.957 354 K HN 0.623 nan 8.250 nan 0.000 0.474 355 S N 2.178 117.883 115.700 0.008 0.000 2.617 355 S HA 0.258 4.728 4.470 0.000 0.000 0.269 355 S C 0.255 174.842 174.600 -0.022 0.000 1.292 355 S CA -0.728 57.471 58.200 -0.002 0.000 1.010 355 S CB 0.454 63.652 63.200 -0.004 0.000 0.944 355 S HN 0.304 nan 8.310 nan 0.000 0.536 356 I N 2.667 123.217 120.570 -0.033 0.000 2.396 356 I HA 0.145 4.315 4.170 0.000 0.000 0.289 356 I C 0.480 176.550 176.117 -0.079 0.000 1.056 356 I CA 0.382 61.652 61.300 -0.051 0.000 1.365 356 I CB 0.408 38.376 38.000 -0.052 0.000 1.407 356 I HN 0.527 nan 8.210 nan 0.000 0.509 357 E N 4.956 125.107 120.200 -0.083 0.000 2.156 357 E HA 0.439 4.789 4.350 0.000 0.000 0.279 357 E C -0.776 175.744 176.600 -0.133 0.000 0.965 357 E CA -0.595 55.739 56.400 -0.110 0.000 0.789 357 E CB 1.353 31.001 29.700 -0.086 0.000 1.098 357 E HN 0.446 nan 8.360 nan 0.000 0.397 358 T N 3.160 117.600 114.554 -0.189 0.000 2.791 358 T HA 0.235 4.585 4.350 0.000 0.000 0.288 358 T C -0.563 173.998 174.700 -0.231 0.000 0.999 358 T CA -0.662 61.317 62.100 -0.201 0.000 0.952 358 T CB 0.541 69.264 68.868 -0.242 0.000 0.938 358 T HN 0.204 nan 8.240 nan 0.000 0.444 359 L N 4.743 125.861 121.223 -0.174 0.000 2.290 359 L HA 0.455 4.795 4.340 0.000 0.000 0.284 359 L C -0.697 176.086 176.870 -0.144 0.000 1.078 359 L CA -0.671 54.071 54.840 -0.165 0.000 0.815 359 L CB 0.087 42.079 42.059 -0.112 0.000 1.162 359 L HN 0.640 nan 8.230 nan 0.000 0.435 360 Y N 4.903 125.009 120.300 -0.323 0.000 2.436 360 Y HA 0.305 4.855 4.550 0.000 0.000 0.343 360 Y C 0.318 176.152 175.900 -0.110 0.000 1.008 360 Y CA -0.312 57.641 58.100 -0.246 0.000 1.241 360 Y CB 0.625 38.876 38.460 -0.348 0.000 1.153 360 Y HN 0.837 nan 8.280 nan 0.000 0.521 361 D N 2.299 122.338 120.400 -0.601 0.000 2.520 361 D HA 0.212 4.853 4.640 0.000 0.000 0.223 361 D C 1.397 177.365 176.300 -0.552 0.000 1.186 361 D CA 0.378 54.101 54.000 -0.461 0.000 0.821 361 D CB 0.227 40.890 40.800 -0.229 0.000 1.072 361 D HN 0.808 nan 8.370 nan 0.000 0.518 362 G N 0.313 108.558 108.800 -0.924 0.000 2.194 362 G HA2 -0.341 3.619 3.960 0.000 0.000 0.236 362 G HA3 -0.341 3.619 3.960 0.000 0.000 0.236 362 G C 1.216 175.992 174.900 -0.206 0.000 0.987 362 G CA 0.759 45.556 45.100 -0.505 0.000 0.635 362 G HN 0.633 nan 8.290 nan 0.000 0.520 363 T N -2.457 111.983 114.554 -0.190 0.000 3.065 363 T HA 0.430 4.780 4.350 0.000 0.000 0.252 363 T C 0.719 175.390 174.700 -0.048 0.000 1.099 363 T CA 1.348 63.395 62.100 -0.089 0.000 1.063 363 T CB 0.620 69.436 68.868 -0.086 0.000 0.948 363 T HN 0.524 nan 8.240 nan 0.000 0.506 364 K N 1.847 122.222 120.400 -0.041 0.000 2.482 364 K HA 0.487 4.807 4.320 0.000 0.000 0.251 364 K C -3.142 173.517 176.600 0.098 0.000 0.936 364 K CA -2.582 53.707 56.287 0.003 0.000 0.791 364 K CB 1.845 34.329 32.500 -0.027 0.000 1.213 364 K HN -0.126 nan 8.250 nan 0.000 0.428 365 P HA -0.105 nan 4.420 nan 0.000 0.262 365 P C 0.581 177.911 177.300 0.051 0.000 1.182 365 P CA -0.129 63.027 63.100 0.094 0.000 0.761 365 P CB 0.484 32.157 31.700 -0.045 0.000 0.795 366 L N 4.828 126.140 121.223 0.147 0.000 2.013 366 L HA -0.237 4.103 4.340 0.000 0.000 0.212 366 L C 2.513 179.452 176.870 0.116 0.000 1.073 366 L CA 1.981 56.822 54.840 0.003 0.000 0.753 366 L CB -1.341 40.605 42.059 -0.189 0.000 0.890 366 L HN 0.581 nan 8.230 nan 0.000 0.432 367 H N -1.455 117.700 119.070 0.143 0.000 2.456 367 H HA -0.127 4.429 4.556 0.000 0.000 0.296 367 H C 1.706 177.122 175.328 0.147 0.000 1.079 367 H CA 1.532 57.679 56.048 0.165 0.000 1.322 367 H CB -0.363 29.471 29.762 0.120 0.000 1.388 367 H HN 0.560 nan 8.280 nan 0.000 0.538 368 E N 0.340 120.282 120.200 -0.431 0.000 2.152 368 E HA -0.068 4.282 4.350 0.000 0.000 0.192 368 E C 2.222 178.750 176.600 -0.119 0.000 0.983 368 E CA 0.589 56.838 56.400 -0.251 0.000 0.818 368 E CB 0.166 29.687 29.700 -0.297 0.000 0.758 368 E HN 0.253 nan 8.360 nan 0.000 0.467 369 L N -0.227 120.916 121.223 -0.132 0.000 2.046 369 L HA -0.191 4.149 4.340 0.000 0.000 0.208 369 L C 1.954 178.625 176.870 -0.331 0.000 1.077 369 L CA 1.680 56.382 54.840 -0.230 0.000 0.747 369 L CB -0.661 41.212 42.059 -0.309 0.000 0.896 369 L HN 0.186 nan 8.230 nan 0.000 0.432 370 Y N -0.804 119.353 120.300 -0.239 0.000 2.314 370 Y HA -0.181 4.369 4.550 0.000 0.000 0.293 370 Y C 2.667 178.459 175.900 -0.180 0.000 1.129 370 Y CA 1.024 58.905 58.100 -0.364 0.000 1.201 370 Y CB -0.237 37.895 38.460 -0.546 0.000 0.999 370 Y HN 0.246 nan 8.280 nan 0.000 0.541 371 Q N -0.056 119.793 119.800 0.082 0.000 2.079 371 Q HA -0.186 4.154 4.340 0.000 0.000 0.200 371 Q C 1.562 177.577 176.000 0.025 0.000 0.974 371 Q CA 1.511 57.369 55.803 0.093 0.000 0.840 371 Q CB -0.084 28.731 28.738 0.128 0.000 0.898 371 Q HN 0.433 nan 8.270 nan 0.000 0.430 372 D N -0.164 120.219 120.400 -0.028 0.000 2.123 372 D HA -0.126 4.514 4.640 0.000 0.000 0.196 372 D C 1.832 178.093 176.300 -0.065 0.000 0.992 372 D CA 1.424 55.394 54.000 -0.049 0.000 0.833 372 D CB -0.536 40.218 40.800 -0.078 0.000 0.954 372 D HN 0.383 nan 8.370 nan 0.000 0.455 373 G N 0.573 109.303 108.800 -0.117 0.000 2.422 373 G HA2 -0.206 3.754 3.960 0.000 0.000 0.218 373 G HA3 -0.206 3.754 3.960 0.000 0.000 0.218 373 G C 1.871 176.746 174.900 -0.041 0.000 1.146 373 G CA 0.714 45.740 45.100 -0.123 0.000 0.769 373 G HN 0.240 nan 8.290 nan 0.000 0.547 374 V N 1.437 121.353 119.914 0.003 0.000 2.307 374 V HA -0.084 4.036 4.120 0.000 0.000 0.245 374 V C 3.320 179.440 176.094 0.044 0.000 1.045 374 V CA 1.955 64.292 62.300 0.062 0.000 1.024 374 V CB -0.779 31.114 31.823 0.117 0.000 0.651 374 V HN 0.458 nan 8.190 nan 0.000 0.449 375 A N 0.206 123.044 122.820 0.030 0.000 2.024 375 A HA -0.175 4.145 4.320 0.000 0.000 0.220 375 A C 1.638 179.229 177.584 0.011 0.000 1.164 375 A CA 1.817 53.867 52.037 0.023 0.000 0.643 375 A CB -0.472 18.539 19.000 0.018 0.000 0.806 375 A HN 0.599 nan 8.150 nan 0.000 0.451 376 N N -0.255 118.444 118.700 -0.002 0.000 2.320 376 N HA 0.037 4.777 4.740 0.000 0.000 0.237 376 N C 1.372 176.881 175.510 -0.002 0.000 1.129 376 N CA 0.754 53.798 53.050 -0.009 0.000 0.854 376 N CB 0.223 38.694 38.487 -0.027 0.000 1.083 376 N HN 0.596 nan 8.380 nan 0.000 0.504 377 S N 0.735 116.443 115.700 0.014 0.000 2.383 377 S HA -0.143 4.328 4.470 0.000 0.000 0.229 377 S C 1.632 176.245 174.600 0.023 0.000 1.030 377 S CA 0.901 59.116 58.200 0.025 0.000 1.002 377 S CB -0.116 63.110 63.200 0.044 0.000 0.829 377 S HN 0.210 nan 8.310 nan 0.000 0.467 378 K N 1.016 121.427 120.400 0.019 0.000 2.360 378 K HA -0.058 4.263 4.320 0.000 0.000 0.201 378 K C 1.258 177.864 176.600 0.011 0.000 1.046 378 K CA 1.250 57.548 56.287 0.018 0.000 0.945 378 K CB -0.273 32.237 32.500 0.016 0.000 0.750 378 K HN 0.407 nan 8.250 nan 0.000 0.464 379 D N 0.041 120.444 120.400 0.004 0.000 2.264 379 D HA -0.010 4.631 4.640 0.000 0.000 0.208 379 D C 0.911 177.211 176.300 0.000 0.000 0.966 379 D CA 0.990 54.989 54.000 -0.002 0.000 0.864 379 D CB 0.252 41.045 40.800 -0.011 0.000 0.933 379 D HN 0.348 nan 8.370 nan 0.000 0.499 380 G N -0.297 108.506 108.800 0.006 0.000 2.339 380 G HA2 0.023 3.984 3.960 0.000 0.000 0.381 380 G HA3 0.023 3.984 3.960 0.000 0.000 0.381 380 G C -1.117 173.791 174.900 0.012 0.000 1.400 380 G CA -1.048 44.058 45.100 0.009 0.000 1.002 380 G HN 0.025 nan 8.290 nan 0.000 0.633 381 K N 0.794 121.208 120.400 0.023 0.000 2.511 381 K HA 0.245 4.565 4.320 0.000 0.000 0.280 381 K C 0.278 176.880 176.600 0.004 0.000 1.008 381 K CA 0.566 56.873 56.287 0.033 0.000 1.050 381 K CB 0.325 32.856 32.500 0.052 0.000 0.889 381 K HN 0.435 nan 8.250 nan 0.000 0.484 382 Q N 3.606 123.402 119.800 -0.008 0.000 2.290 382 Q HA 0.345 4.685 4.340 0.000 0.000 0.259 382 Q C -0.939 175.009 176.000 -0.086 0.000 0.941 382 Q CA -0.944 54.818 55.803 -0.069 0.000 0.912 382 Q CB 1.658 30.334 28.738 -0.103 0.000 1.244 382 Q HN 0.487 nan 8.270 nan 0.000 0.441 383 L N 3.790 124.939 121.223 -0.122 0.000 2.349 383 L HA 0.439 4.780 4.340 0.000 0.000 0.278 383 L C -1.280 175.445 176.870 -0.242 0.000 0.996 383 L CA -0.570 54.191 54.840 -0.132 0.000 0.825 383 L CB 1.226 43.240 42.059 -0.075 0.000 1.243 383 L HN 0.452 nan 8.230 nan 0.000 0.412 384 I N 4.145 124.499 120.570 -0.360 0.000 2.342 384 I HA 0.460 4.631 4.170 0.000 0.000 0.291 384 I C 0.630 176.513 176.117 -0.391 0.000 1.010 384 I CA 0.259 61.245 61.300 -0.523 0.000 1.308 384 I CB 1.544 38.949 38.000 -0.993 0.000 1.400 384 I HN 0.759 nan 8.210 nan 0.000 0.488 385 T N 2.864 117.175 114.554 -0.404 0.000 2.949 385 T HA 0.760 5.110 4.350 0.000 0.000 0.287 385 T C -0.605 173.842 174.700 -0.421 0.000 1.034 385 T CA -0.641 61.303 62.100 -0.260 0.000 1.018 385 T CB 1.449 70.238 68.868 -0.131 0.000 1.135 385 T HN 0.260 nan 8.240 nan 0.000 0.532 386 Y N 0.000 120.280 120.300 -0.033 0.000 2.660 386 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 386 Y CA 0.000 58.115 58.100 0.025 0.000 1.940 386 Y CB 0.000 38.456 38.460 -0.008 0.000 1.050 386 Y HN 0.000 nan 8.280 nan 0.000 0.758