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 2xtr_1_B DATA FIRST_RESID 2 DATA SEQUENCE ETLTVHAPSP STNLPSYGNG AFSLSAPHVP GAGPLLVQVV YSFFQSPNMC DATA SEQUENCE LQALTQLEDY IKKHGASNPL TLQIISTNIG YFCNADRNLV LHPGISVYDA DATA SEQUENCE YHFAKPAPSQ YDYRSMNMKQ MSGNVTTPIV ALAHYLWGNG AERSVNIANI DATA SEQUENCE GLKISPMKIN QIKDIIKSGV VGTFAVSTKF THATGDYNVI TGAYLGNITL DATA SEQUENCE KTEGTLTISA NGSWTYNGVV RSYDDKYDFN ASTHRGIIGE SLTRLGAMFS DATA SEQUENCE GKEYQILLPG EIHIKESGKR 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.600 176.600 -0.000 0.000 1.382 2 E CA 0.000 56.404 56.400 0.007 0.000 0.976 2 E CB 0.000 29.710 29.700 0.017 0.000 0.812 3 T N -1.054 113.510 114.554 0.017 0.000 2.942 3 T HA 0.778 5.110 4.350 -0.030 0.000 0.289 3 T C -0.116 174.621 174.700 0.063 0.000 1.044 3 T CA -0.872 61.236 62.100 0.012 0.000 1.023 3 T CB 0.565 69.446 68.868 0.022 0.000 1.123 3 T HN 0.321 nan 8.240 nan 0.000 0.512 4 L N 1.622 122.906 121.223 0.101 0.000 2.326 4 L HA 0.415 4.737 4.340 -0.030 0.000 0.278 4 L C 0.494 177.538 176.870 0.290 0.000 1.092 4 L CA -0.769 54.206 54.840 0.224 0.000 0.810 4 L CB 1.086 43.347 42.059 0.337 0.000 1.153 4 L HN 0.750 nan 8.230 nan 0.000 0.439 5 T N 2.590 117.269 114.554 0.208 0.000 2.780 5 T HA 0.318 4.651 4.350 -0.030 0.000 0.294 5 T C 0.048 174.863 174.700 0.192 0.000 0.949 5 T CA -0.408 61.802 62.100 0.183 0.000 1.074 5 T CB 1.155 70.108 68.868 0.142 0.000 0.910 5 T HN 0.207 nan 8.240 nan 0.000 0.501 6 V N 6.249 126.255 119.914 0.154 0.000 2.407 6 V HA 0.217 4.319 4.120 -0.030 0.000 0.278 6 V C 0.807 177.077 176.094 0.292 0.000 1.037 6 V CA -1.088 61.285 62.300 0.122 0.000 0.900 6 V CB 0.287 32.095 31.823 -0.026 0.000 0.983 6 V HN 0.892 nan 8.190 nan 0.000 0.459 7 H N 3.217 122.395 119.070 0.181 0.000 2.790 7 H HA 0.492 5.017 4.556 -0.052 0.000 0.358 7 H C 0.289 175.524 175.328 -0.156 0.000 1.103 7 H CA -0.182 55.896 56.048 0.051 0.000 1.426 7 H CB 0.611 30.356 29.762 -0.029 0.000 1.424 7 H HN 0.705 nan 8.280 nan 0.000 0.599 8 A N 3.539 126.036 122.820 -0.539 0.000 2.445 8 A HA 0.269 4.571 4.320 -0.030 0.000 0.242 8 A C -2.200 174.935 177.584 -0.748 0.000 1.075 8 A CA -1.275 49.933 52.037 -1.383 0.000 0.777 8 A CB -0.523 17.906 19.000 -0.952 0.000 1.013 8 A HN 0.590 nan 8.150 nan 0.000 0.493 9 P HA 0.271 nan 4.420 nan 0.000 0.271 9 P C -0.410 176.786 177.300 -0.175 0.000 1.216 9 P CA 0.181 63.102 63.100 -0.298 0.000 0.776 9 P CB 1.033 32.685 31.700 -0.080 0.000 0.881 10 S N 2.002 117.648 115.700 -0.090 0.000 2.547 10 S HA 0.505 4.957 4.470 -0.030 0.000 0.270 10 S C -2.477 172.092 174.600 -0.052 0.000 1.150 10 S CA -1.386 56.759 58.200 -0.092 0.000 0.850 10 S CB 1.756 64.906 63.200 -0.084 0.000 1.118 10 S HN 0.104 nan 8.310 nan 0.000 0.461 11 P HA -0.086 nan 4.420 nan 0.000 0.218 11 P C 1.528 178.810 177.300 -0.029 0.000 1.149 11 P CA 1.768 64.843 63.100 -0.042 0.000 0.817 11 P CB -0.253 31.415 31.700 -0.053 0.000 0.785 12 S N -1.249 114.430 115.700 -0.036 0.000 2.522 12 S HA -0.040 4.413 4.470 -0.030 0.000 0.227 12 S C 1.639 176.220 174.600 -0.032 0.000 0.986 12 S CA 1.418 59.597 58.200 -0.033 0.000 0.929 12 S CB -1.442 61.734 63.200 -0.040 0.000 0.769 12 S HN 0.323 nan 8.310 nan 0.000 0.529 13 T N -2.084 112.458 114.554 -0.020 0.000 2.955 13 T HA 0.276 4.608 4.350 -0.030 0.000 0.251 13 T C 0.399 175.127 174.700 0.046 0.000 1.002 13 T CA -0.512 61.581 62.100 -0.011 0.000 0.970 13 T CB -0.460 68.402 68.868 -0.011 0.000 1.091 13 T HN 0.156 nan 8.240 nan 0.000 0.495 14 N N 2.325 121.050 118.700 0.042 0.000 2.454 14 N HA 0.255 4.977 4.740 -0.030 0.000 0.254 14 N C -0.003 175.535 175.510 0.046 0.000 1.228 14 N CA -0.088 52.996 53.050 0.057 0.000 0.900 14 N CB 0.397 38.918 38.487 0.056 0.000 1.089 14 N HN 0.421 nan 8.380 nan 0.000 0.449 15 L N 2.979 124.226 121.223 0.041 0.000 2.467 15 L HA 0.103 4.425 4.340 -0.030 0.000 0.270 15 L C -0.958 175.936 176.870 0.039 0.000 1.205 15 L CA -1.225 53.625 54.840 0.017 0.000 0.828 15 L CB 0.039 42.080 42.059 -0.030 0.000 1.101 15 L HN 0.370 nan 8.230 nan 0.000 0.479 16 P HA -0.078 nan 4.420 nan 0.000 0.228 16 P C -0.019 177.328 177.300 0.079 0.000 1.151 16 P CA 0.893 64.020 63.100 0.045 0.000 0.770 16 P CB 0.328 32.044 31.700 0.027 0.000 0.786 17 S N -2.760 112.975 115.700 0.058 0.000 2.537 17 S HA 0.309 4.761 4.470 -0.030 0.000 0.270 17 S C -1.411 173.138 174.600 -0.085 0.000 1.142 17 S CA -0.861 57.380 58.200 0.068 0.000 0.870 17 S CB 0.305 63.517 63.200 0.021 0.000 1.112 17 S HN -0.065 nan 8.310 nan 0.000 0.466 18 Y N 3.112 123.120 120.300 -0.485 0.000 2.969 18 Y HA 0.255 4.788 4.550 -0.027 0.000 0.339 18 Y C 1.500 177.010 175.900 -0.650 0.000 1.272 18 Y CA 2.080 59.699 58.100 -0.801 0.000 1.577 18 Y CB 0.095 37.915 38.460 -1.067 0.000 1.234 18 Y HN 1.229 nan 8.280 nan 0.000 0.590 19 G N 4.895 113.023 108.800 -1.121 0.000 2.233 19 G HA2 -0.444 3.498 3.960 -0.030 0.000 0.270 19 G HA3 -0.444 3.498 3.960 -0.030 0.000 0.270 19 G C 0.603 175.105 174.900 -0.664 0.000 1.011 19 G CA 0.619 44.877 45.100 -1.402 0.000 0.762 19 G HN 1.210 nan 8.290 nan 0.000 0.511 20 N N -1.565 116.900 118.700 -0.391 0.000 2.678 20 N HA -0.145 4.577 4.740 -0.030 0.000 0.249 20 N C 1.910 177.338 175.510 -0.137 0.000 1.119 20 N CA 2.807 55.742 53.050 -0.192 0.000 0.718 20 N CB -1.138 37.267 38.487 -0.136 0.000 1.060 20 N HN 2.238 nan 8.380 nan 0.000 0.552 21 G N -2.570 106.125 108.800 -0.176 0.000 2.184 21 G HA2 -0.299 3.643 3.960 -0.030 0.000 0.264 21 G HA3 -0.299 3.643 3.960 -0.030 0.000 0.264 21 G C 1.159 176.037 174.900 -0.037 0.000 0.975 21 G CA 1.330 46.382 45.100 -0.080 0.000 0.642 21 G HN 1.209 nan 8.290 nan 0.000 0.536 22 A N -0.438 122.360 122.820 -0.037 0.000 1.897 22 A HA 0.557 4.859 4.320 -0.030 0.000 0.215 22 A C 0.967 178.688 177.584 0.229 0.000 1.181 22 A CA 1.817 53.930 52.037 0.127 0.000 0.620 22 A CB -0.228 18.919 19.000 0.246 0.000 0.821 22 A HN 1.616 nan 8.150 nan 0.000 0.443 23 F N -2.446 117.554 119.950 0.084 0.000 2.650 23 F HA 0.741 5.249 4.527 -0.032 0.000 0.320 23 F C -0.347 175.589 175.800 0.228 0.000 1.091 23 F CA -0.657 57.423 58.000 0.132 0.000 0.962 23 F CB 1.268 40.348 39.000 0.134 0.000 1.363 23 F HN 0.072 nan 8.300 nan 0.000 0.482 24 S N 1.086 116.970 115.700 0.307 0.000 2.607 24 S HA 0.687 5.139 4.470 -0.030 0.000 0.273 24 S C -1.954 172.747 174.600 0.167 0.000 1.148 24 S CA -0.860 57.445 58.200 0.174 0.000 0.833 24 S CB 1.752 64.991 63.200 0.065 0.000 1.130 24 S HN 1.088 nan 8.310 nan 0.000 0.470 25 L N 2.226 123.352 121.223 -0.162 0.000 2.261 25 L HA 0.792 5.114 4.340 -0.030 0.000 0.289 25 L C -0.189 176.767 176.870 0.143 0.000 1.059 25 L CA 0.764 55.581 54.840 -0.037 0.000 0.816 25 L CB 0.449 42.310 42.059 -0.330 0.000 1.191 25 L HN 0.910 nan 8.230 nan 0.000 0.431 26 S N 3.085 118.849 115.700 0.106 0.000 2.596 26 S HA 0.856 5.308 4.470 -0.030 0.000 0.270 26 S C -0.673 173.571 174.600 -0.593 0.000 1.155 26 S CA -0.279 57.928 58.200 0.012 0.000 0.827 26 S CB 1.333 64.560 63.200 0.045 0.000 1.130 26 S HN 0.990 nan 8.310 nan 0.000 0.467 27 A N 2.701 125.098 122.820 -0.704 0.000 2.547 27 A HA 0.476 4.778 4.320 -0.030 0.000 0.233 27 A C -2.402 174.885 177.584 -0.495 0.000 1.067 27 A CA -0.246 51.223 52.037 -0.946 0.000 0.763 27 A CB -0.984 17.803 19.000 -0.355 0.000 1.007 27 A HN 0.550 nan 8.150 nan 0.000 0.506 28 P HA 0.204 nan 4.420 nan 0.000 0.272 28 P C -0.407 176.866 177.300 -0.046 0.000 1.240 28 P CA -0.080 62.933 63.100 -0.145 0.000 0.791 28 P CB 0.292 31.942 31.700 -0.084 0.000 0.978 29 H N 0.664 119.698 119.070 -0.060 0.000 2.803 29 H HA 0.251 4.789 4.556 -0.030 0.000 0.330 29 H C -0.937 174.378 175.328 -0.022 0.000 1.057 29 H CA 0.055 56.084 56.048 -0.032 0.000 1.458 29 H CB -0.008 29.746 29.762 -0.013 0.000 1.470 29 H HN -0.035 nan 8.280 nan 0.000 0.560 30 V N 9.030 128.662 119.914 -0.470 0.000 2.304 30 V HA 0.252 4.354 4.120 -0.030 0.000 0.278 30 V C -2.110 173.653 176.094 -0.551 0.000 1.018 30 V CA -1.781 60.272 62.300 -0.411 0.000 0.814 30 V CB 0.946 32.672 31.823 -0.162 0.000 1.021 30 V HN 0.861 nan 8.190 nan 0.000 0.440 31 P HA 0.220 nan 4.420 nan 0.000 0.264 31 P C 1.026 178.258 177.300 -0.112 0.000 1.193 31 P CA 1.039 63.962 63.100 -0.295 0.000 0.763 31 P CB 0.613 32.232 31.700 -0.134 0.000 0.810 32 G N 2.803 111.588 108.800 -0.026 0.000 2.155 32 G HA2 -0.293 3.649 3.960 -0.030 0.000 0.257 32 G HA3 -0.293 3.649 3.960 -0.030 0.000 0.257 32 G C 0.957 175.849 174.900 -0.013 0.000 0.983 32 G CA 0.289 45.385 45.100 -0.006 0.000 0.676 32 G HN 0.704 nan 8.290 nan 0.000 0.528 33 A N -0.608 122.197 122.820 -0.026 0.000 2.132 33 A HA 0.610 4.913 4.320 -0.030 0.000 0.213 33 A C 2.378 179.963 177.584 0.002 0.000 1.154 33 A CA 1.848 53.874 52.037 -0.019 0.000 0.753 33 A CB -0.280 18.698 19.000 -0.036 0.000 0.826 33 A HN 2.636 nan 8.150 nan 0.000 0.469 34 G N -0.497 108.314 108.800 0.018 0.000 2.568 34 G HA2 -0.054 3.889 3.960 -0.030 0.000 0.222 34 G HA3 -0.054 3.889 3.960 -0.030 0.000 0.222 34 G C -2.719 172.202 174.900 0.034 0.000 1.321 34 G CA -0.360 44.755 45.100 0.026 0.000 0.893 34 G HN 0.469 nan 8.290 nan 0.000 0.569 35 P HA 0.555 nan 4.420 nan 0.000 0.278 35 P C -0.303 177.013 177.300 0.027 0.000 1.238 35 P CA -0.789 62.331 63.100 0.032 0.000 0.794 35 P CB 0.940 32.654 31.700 0.024 0.000 0.955 36 L N 3.106 124.348 121.223 0.033 0.000 2.418 36 L HA 0.176 4.498 4.340 -0.030 0.000 0.274 36 L C -0.727 176.154 176.870 0.017 0.000 1.135 36 L CA 0.403 55.258 54.840 0.026 0.000 0.870 36 L CB -0.717 41.362 42.059 0.034 0.000 1.154 36 L HN 0.213 nan 8.230 nan 0.000 0.462 37 L N 5.722 126.951 121.223 0.010 0.000 2.325 37 L HA 0.314 4.636 4.340 -0.030 0.000 0.278 37 L C 1.308 178.170 176.870 -0.014 0.000 1.023 37 L CA -0.722 54.116 54.840 -0.004 0.000 0.811 37 L CB 1.536 43.590 42.059 -0.010 0.000 1.249 37 L HN 0.458 nan 8.230 nan 0.000 0.431 38 V N 2.141 122.029 119.914 -0.044 0.000 2.313 38 V HA -0.347 3.755 4.120 -0.030 0.000 0.253 38 V C 2.365 178.395 176.094 -0.108 0.000 1.070 38 V CA 2.536 64.773 62.300 -0.105 0.000 1.057 38 V CB -0.136 31.594 31.823 -0.155 0.000 0.653 38 V HN 1.063 nan 8.190 nan 0.000 0.450 39 Q N -0.251 119.500 119.800 -0.082 0.000 2.112 39 Q HA -0.166 4.156 4.340 -0.030 0.000 0.206 39 Q C 1.978 178.017 176.000 0.065 0.000 0.987 39 Q CA 2.738 58.518 55.803 -0.039 0.000 0.858 39 Q CB -0.758 27.956 28.738 -0.040 0.000 0.905 39 Q HN 0.560 nan 8.270 nan 0.000 0.420 40 V N -0.679 119.268 119.914 0.056 0.000 2.307 40 V HA -0.213 3.889 4.120 -0.030 0.000 0.245 40 V C 2.296 178.496 176.094 0.176 0.000 1.045 40 V CA 1.642 64.001 62.300 0.099 0.000 1.024 40 V CB -0.573 31.285 31.823 0.058 0.000 0.651 40 V HN 0.255 nan 8.190 nan 0.000 0.449 41 V N -1.113 118.893 119.914 0.153 0.000 2.515 41 V HA -0.262 3.840 4.120 -0.030 0.000 0.250 41 V C 2.162 178.503 176.094 0.412 0.000 1.058 41 V CA 2.039 64.517 62.300 0.298 0.000 1.064 41 V CB -0.849 31.115 31.823 0.235 0.000 0.675 41 V HN 0.625 nan 8.190 nan 0.000 0.461 42 Y N 1.535 121.824 120.300 -0.019 0.000 2.128 42 Y HA -0.273 4.259 4.550 -0.030 0.000 0.284 42 Y C 2.798 178.790 175.900 0.153 0.000 1.154 42 Y CA 2.080 60.123 58.100 -0.095 0.000 1.149 42 Y CB -0.289 37.992 38.460 -0.297 0.000 0.976 42 Y HN 0.211 nan 8.280 nan 0.000 0.505 43 S N 0.120 115.969 115.700 0.247 0.000 2.368 43 S HA -0.207 4.245 4.470 -0.030 0.000 0.225 43 S C 1.770 176.473 174.600 0.172 0.000 1.030 43 S CA 1.295 59.597 58.200 0.170 0.000 0.999 43 S CB -0.888 62.421 63.200 0.182 0.000 0.844 43 S HN 0.595 nan 8.310 nan 0.000 0.459 44 F N 1.423 121.451 119.950 0.130 0.000 2.161 44 F HA -0.089 4.419 4.527 -0.031 0.000 0.300 44 F C 1.652 177.498 175.800 0.077 0.000 1.089 44 F CA 1.227 59.288 58.000 0.102 0.000 1.282 44 F CB -0.438 38.639 39.000 0.128 0.000 1.010 44 F HN 0.161 nan 8.300 nan 0.000 0.485 45 F N -0.183 119.729 119.950 -0.064 0.000 2.558 45 F HA -0.089 4.419 4.527 -0.032 0.000 0.298 45 F C 2.300 177.960 175.800 -0.232 0.000 1.119 45 F CA 0.758 58.636 58.000 -0.204 0.000 1.451 45 F CB -0.229 38.766 39.000 -0.007 0.000 1.091 45 F HN 0.016 nan 8.300 nan 0.000 0.563 46 Q N 0.583 120.353 119.800 -0.049 0.000 2.432 46 Q HA 0.000 4.322 4.340 -0.030 0.000 0.205 46 Q C 0.735 176.682 176.000 -0.088 0.000 0.945 46 Q CA 0.142 55.903 55.803 -0.070 0.000 0.924 46 Q CB 0.046 28.742 28.738 -0.070 0.000 1.016 46 Q HN 0.283 nan 8.270 nan 0.000 0.503 47 S N -1.785 113.815 115.700 -0.168 0.000 2.681 47 S HA 0.483 4.935 4.470 -0.030 0.000 0.299 47 S C -2.130 172.340 174.600 -0.217 0.000 1.113 47 S CA -1.465 56.645 58.200 -0.150 0.000 1.013 47 S CB 1.499 64.623 63.200 -0.126 0.000 1.076 47 S HN -0.112 nan 8.310 nan 0.000 0.534 48 P HA 0.003 nan 4.420 nan 0.000 0.222 48 P C 0.810 178.006 177.300 -0.174 0.000 1.147 48 P CA 0.887 63.918 63.100 -0.116 0.000 0.790 48 P CB -0.181 31.487 31.700 -0.053 0.000 0.780 49 N N -0.173 118.392 118.700 -0.225 0.000 2.364 49 N HA -0.141 4.581 4.740 -0.030 0.000 0.183 49 N C 1.602 176.914 175.510 -0.330 0.000 1.022 49 N CA 1.340 54.287 53.050 -0.172 0.000 0.883 49 N CB -0.439 38.045 38.487 -0.005 0.000 0.965 49 N HN 0.265 nan 8.380 nan 0.000 0.438 50 M N 0.151 119.279 119.600 -0.786 0.000 2.117 50 M HA -0.058 4.404 4.480 -0.030 0.000 0.262 50 M C 2.441 178.612 176.300 -0.215 0.000 1.065 50 M CA 1.413 56.236 55.300 -0.796 0.000 1.114 50 M CB -1.118 30.784 32.600 -1.162 0.000 1.361 50 M HN 0.078 nan 8.290 nan 0.000 0.408 51 C N 0.131 119.342 119.300 -0.150 0.000 2.453 51 C HA 0.001 4.443 4.460 -0.030 0.000 0.277 51 C C 2.673 177.607 174.990 -0.093 0.000 1.262 51 C CA 0.915 59.885 59.018 -0.080 0.000 1.718 51 C CB -1.316 26.384 27.740 -0.067 0.000 2.031 51 C HN 0.762 nan 8.230 nan 0.000 0.480 52 L N 1.364 122.549 121.223 -0.064 0.000 2.093 52 L HA -0.074 4.249 4.340 -0.030 0.000 0.208 52 L C 2.492 179.370 176.870 0.013 0.000 1.085 52 L CA 2.352 57.172 54.840 -0.032 0.000 0.755 52 L CB -1.175 40.874 42.059 -0.017 0.000 0.904 52 L HN 0.449 nan 8.230 nan 0.000 0.435 53 Q N -0.089 119.748 119.800 0.062 0.000 2.084 53 Q HA -0.109 4.213 4.340 -0.030 0.000 0.202 53 Q C 2.165 178.251 176.000 0.143 0.000 0.978 53 Q CA 2.129 58.016 55.803 0.140 0.000 0.844 53 Q CB -0.461 28.453 28.738 0.294 0.000 0.898 53 Q HN 0.571 nan 8.270 nan 0.000 0.426 54 A N -0.029 122.874 122.820 0.139 0.000 1.933 54 A HA -0.103 4.199 4.320 -0.030 0.000 0.218 54 A C 2.106 179.728 177.584 0.063 0.000 1.175 54 A CA 1.337 53.495 52.037 0.201 0.000 0.628 54 A CB -0.671 18.439 19.000 0.183 0.000 0.814 54 A HN 0.450 nan 8.150 nan 0.000 0.444 55 L N -0.907 120.295 121.223 -0.036 0.000 2.072 55 L HA -0.127 4.195 4.340 -0.030 0.000 0.205 55 L C 2.786 179.651 176.870 -0.009 0.000 1.079 55 L CA 1.672 56.480 54.840 -0.054 0.000 0.752 55 L CB -0.731 41.275 42.059 -0.088 0.000 0.906 55 L HN 0.333 nan 8.230 nan 0.000 0.436 56 T N -0.977 113.581 114.554 0.007 0.000 2.746 56 T HA -0.237 4.095 4.350 -0.030 0.000 0.267 56 T C 1.867 176.567 174.700 -0.000 0.000 1.039 56 T CA 1.261 63.366 62.100 0.010 0.000 1.142 56 T CB -0.192 68.689 68.868 0.022 0.000 0.866 56 T HN 0.365 nan 8.240 nan 0.000 0.444 57 Q N 0.358 120.167 119.800 0.015 0.000 2.135 57 Q HA -0.030 4.292 4.340 -0.030 0.000 0.204 57 Q C 2.384 178.319 176.000 -0.109 0.000 0.981 57 Q CA 1.084 56.834 55.803 -0.089 0.000 0.856 57 Q CB -0.427 28.331 28.738 0.033 0.000 0.902 57 Q HN 0.496 nan 8.270 nan 0.000 0.425 58 L N 0.467 121.689 121.223 -0.000 0.000 2.017 58 L HA -0.199 4.124 4.340 -0.030 0.000 0.208 58 L C 2.260 179.177 176.870 0.079 0.000 1.073 58 L CA 1.264 56.125 54.840 0.036 0.000 0.745 58 L CB -0.479 41.591 42.059 0.018 0.000 0.894 58 L HN 0.259 nan 8.230 nan 0.000 0.432 59 E N 0.115 120.345 120.200 0.050 0.000 2.077 59 E HA -0.222 4.110 4.350 -0.030 0.000 0.193 59 E C 1.767 178.392 176.600 0.041 0.000 0.989 59 E CA 1.361 57.793 56.400 0.055 0.000 0.800 59 E CB -0.114 29.601 29.700 0.025 0.000 0.746 59 E HN 0.487 nan 8.360 nan 0.000 0.452 60 D N 0.266 120.671 120.400 0.007 0.000 2.092 60 D HA -0.182 4.440 4.640 -0.030 0.000 0.193 60 D C 1.777 178.081 176.300 0.007 0.000 0.994 60 D CA 1.002 54.992 54.000 -0.018 0.000 0.828 60 D CB -0.567 40.198 40.800 -0.059 0.000 0.963 60 D HN 0.176 nan 8.370 nan 0.000 0.450 61 Y N 1.220 121.459 120.300 -0.103 0.000 2.114 61 Y HA -0.221 4.312 4.550 -0.029 0.000 0.282 61 Y C 2.330 178.309 175.900 0.133 0.000 1.165 61 Y CA 1.363 59.461 58.100 -0.003 0.000 1.148 61 Y CB -0.352 38.022 38.460 -0.143 0.000 0.972 61 Y HN -0.077 nan 8.280 nan 0.000 0.504 62 I N 0.024 120.716 120.570 0.203 0.000 2.163 62 I HA -0.366 3.786 4.170 -0.030 0.000 0.243 62 I C 2.312 178.465 176.117 0.059 0.000 1.085 62 I CA 1.804 63.206 61.300 0.170 0.000 1.347 62 I CB -0.374 37.750 38.000 0.207 0.000 1.044 62 I HN 0.140 nan 8.210 nan 0.000 0.408 63 K N 0.472 120.885 120.400 0.021 0.000 2.097 63 K HA -0.228 4.074 4.320 -0.030 0.000 0.206 63 K C 2.148 178.704 176.600 -0.074 0.000 1.049 63 K CA 1.353 57.627 56.287 -0.021 0.000 0.933 63 K CB -0.102 32.381 32.500 -0.027 0.000 0.717 63 K HN 0.203 nan 8.250 nan 0.000 0.442 64 K N -0.228 120.097 120.400 -0.126 0.000 2.243 64 K HA -0.072 4.230 4.320 -0.030 0.000 0.201 64 K C 1.107 177.452 176.600 -0.424 0.000 1.051 64 K CA 1.189 57.314 56.287 -0.269 0.000 0.970 64 K CB 0.192 32.493 32.500 -0.331 0.000 0.755 64 K HN 0.209 nan 8.250 nan 0.000 0.465 65 H N -1.248 117.646 119.070 -0.293 0.000 2.885 65 H HA 0.305 4.845 4.556 -0.027 0.000 0.260 65 H C -0.067 175.199 175.328 -0.102 0.000 0.985 65 H CA 0.502 56.388 56.048 -0.271 0.000 1.210 65 H CB 1.527 30.956 29.762 -0.555 0.000 1.466 65 H HN 0.356 nan 8.280 nan 0.000 0.493 66 G N 0.360 109.182 108.800 0.036 0.000 2.879 66 G HA2 -0.018 3.924 3.960 -0.030 0.000 0.686 66 G HA3 -0.018 3.924 3.960 -0.030 0.000 0.686 66 G C 0.841 175.823 174.900 0.137 0.000 1.115 66 G CA -0.179 44.962 45.100 0.068 0.000 0.770 66 G HN 0.470 nan 8.290 nan 0.000 0.601 67 A N 1.419 124.325 122.820 0.144 0.000 1.972 67 A HA 0.189 4.491 4.320 -0.030 0.000 0.219 67 A C 2.610 180.350 177.584 0.261 0.000 1.169 67 A CA 2.832 55.016 52.037 0.244 0.000 0.635 67 A CB -0.425 18.671 19.000 0.161 0.000 0.810 67 A HN 2.308 nan 8.150 nan 0.000 0.446 68 S N -0.401 115.402 115.700 0.173 0.000 2.548 68 S HA 0.034 4.486 4.470 -0.030 0.000 0.215 68 S C 0.548 175.235 174.600 0.145 0.000 0.976 68 S CA 0.103 58.400 58.200 0.162 0.000 0.908 68 S CB -0.736 62.532 63.200 0.112 0.000 0.781 68 S HN 0.610 nan 8.310 nan 0.000 0.519 69 N N 3.000 121.787 118.700 0.146 0.000 2.483 69 N HA 0.205 4.927 4.740 -0.030 0.000 0.264 69 N C -1.866 173.730 175.510 0.143 0.000 1.197 69 N CA -1.488 51.642 53.050 0.134 0.000 0.927 69 N CB 0.754 39.325 38.487 0.140 0.000 1.065 69 N HN -0.137 nan 8.380 nan 0.000 0.461 70 P HA -0.188 nan 4.420 nan 0.000 0.217 70 P C 1.348 178.722 177.300 0.123 0.000 1.151 70 P CA 0.685 63.855 63.100 0.116 0.000 0.849 70 P CB 0.103 31.849 31.700 0.078 0.000 0.787 71 L N -0.810 120.485 121.223 0.120 0.000 2.046 71 L HA -0.125 4.197 4.340 -0.030 0.000 0.208 71 L C 2.001 178.932 176.870 0.102 0.000 1.077 71 L CA 2.216 57.120 54.840 0.106 0.000 0.747 71 L CB -1.676 40.459 42.059 0.126 0.000 0.896 71 L HN -0.047 nan 8.230 nan 0.000 0.432 72 T N -0.141 114.531 114.554 0.197 0.000 2.777 72 T HA -0.138 4.194 4.350 -0.030 0.000 0.266 72 T C 1.989 176.731 174.700 0.070 0.000 1.040 72 T CA 1.663 63.902 62.100 0.232 0.000 1.141 72 T CB -0.319 68.747 68.868 0.330 0.000 0.868 72 T HN 0.302 nan 8.240 nan 0.000 0.444 73 L N 0.768 122.042 121.223 0.084 0.000 2.079 73 L HA -0.191 4.131 4.340 -0.030 0.000 0.210 73 L C 2.837 179.699 176.870 -0.013 0.000 1.081 73 L CA 1.479 56.329 54.840 0.016 0.000 0.752 73 L CB -0.649 41.486 42.059 0.127 0.000 0.896 73 L HN 0.323 nan 8.230 nan 0.000 0.433 74 Q N -0.223 119.634 119.800 0.094 0.000 2.119 74 Q HA -0.134 4.188 4.340 -0.030 0.000 0.201 74 Q C 2.336 178.303 176.000 -0.053 0.000 0.972 74 Q CA 1.228 57.092 55.803 0.101 0.000 0.847 74 Q CB -0.009 28.811 28.738 0.135 0.000 0.903 74 Q HN 0.537 nan 8.270 nan 0.000 0.433 75 I N 0.200 120.693 120.570 -0.128 0.000 2.315 75 I HA -0.248 3.904 4.170 -0.030 0.000 0.248 75 I C 1.990 177.982 176.117 -0.208 0.000 1.117 75 I CA 0.959 62.110 61.300 -0.248 0.000 1.404 75 I CB -0.078 37.656 38.000 -0.443 0.000 1.071 75 I HN 0.215 nan 8.210 nan 0.000 0.419 76 I N -0.304 120.163 120.570 -0.171 0.000 2.202 76 I HA -0.303 3.849 4.170 -0.030 0.000 0.242 76 I C 2.770 178.856 176.117 -0.053 0.000 1.091 76 I CA 1.243 62.447 61.300 -0.159 0.000 1.368 76 I CB -0.370 37.454 38.000 -0.293 0.000 1.058 76 I HN 0.144 nan 8.210 nan 0.000 0.410 77 S N 0.074 115.733 115.700 -0.069 0.000 2.365 77 S HA -0.229 4.223 4.470 -0.030 0.000 0.225 77 S C 2.072 176.682 174.600 0.017 0.000 1.039 77 S CA 2.489 60.679 58.200 -0.017 0.000 1.033 77 S CB -0.324 62.646 63.200 -0.384 0.000 0.887 77 S HN 0.452 nan 8.310 nan 0.000 0.447 78 T N 1.977 116.520 114.554 -0.020 0.000 2.851 78 T HA 0.039 4.371 4.350 -0.030 0.000 0.262 78 T C 1.710 176.474 174.700 0.108 0.000 1.043 78 T CA 1.194 63.325 62.100 0.051 0.000 1.140 78 T CB -0.483 68.386 68.868 0.002 0.000 0.872 78 T HN 0.379 nan 8.240 nan 0.000 0.446 79 N N 1.268 119.934 118.700 -0.057 0.000 2.244 79 N HA 0.084 4.807 4.740 -0.030 0.000 0.183 79 N C 1.747 177.425 175.510 0.280 0.000 1.016 79 N CA 0.705 53.720 53.050 -0.058 0.000 0.866 79 N CB -0.380 37.889 38.487 -0.365 0.000 0.980 79 N HN 0.388 nan 8.380 nan 0.000 0.430 80 I N 0.140 120.832 120.570 0.203 0.000 2.315 80 I HA -0.115 4.037 4.170 -0.030 0.000 0.248 80 I C 2.316 178.587 176.117 0.258 0.000 1.117 80 I CA 0.912 62.360 61.300 0.246 0.000 1.404 80 I CB -0.586 37.542 38.000 0.214 0.000 1.071 80 I HN 0.137 nan 8.210 nan 0.000 0.419 81 G N 0.273 109.194 108.800 0.201 0.000 2.469 81 G HA2 -0.299 3.643 3.960 -0.030 0.000 0.219 81 G HA3 -0.299 3.643 3.960 -0.030 0.000 0.219 81 G C 1.544 176.335 174.900 -0.181 0.000 1.150 81 G CA 0.744 45.831 45.100 -0.022 0.000 0.763 81 G HN 0.319 nan 8.290 nan 0.000 0.561 82 Y N -0.632 119.612 120.300 -0.092 0.000 2.193 82 Y HA -0.152 4.377 4.550 -0.036 0.000 0.285 82 Y C 2.483 178.170 175.900 -0.355 0.000 1.166 82 Y CA 1.383 59.325 58.100 -0.263 0.000 1.181 82 Y CB -0.230 38.158 38.460 -0.120 0.000 0.976 82 Y HN 0.226 nan 8.280 nan 0.000 0.520 83 F N -2.029 117.915 119.950 -0.010 0.000 2.219 83 F HA -0.155 4.351 4.527 -0.034 0.000 0.294 83 F C 2.396 178.103 175.800 -0.154 0.000 1.086 83 F CA 0.768 58.765 58.000 -0.005 0.000 1.330 83 F CB -0.649 38.390 39.000 0.064 0.000 1.047 83 F HN 0.016 nan 8.300 nan 0.000 0.495 84 C N -0.191 119.040 119.300 -0.115 0.000 2.413 84 C HA -0.202 4.240 4.460 -0.030 0.000 0.276 84 C C 2.590 177.314 174.990 -0.442 0.000 1.248 84 C CA 1.449 60.276 59.018 -0.319 0.000 1.742 84 C CB -1.405 25.974 27.740 -0.603 0.000 2.017 84 C HN 0.527 nan 8.230 nan 0.000 0.481 85 N N 1.037 119.343 118.700 -0.657 0.000 2.120 85 N HA -0.089 4.633 4.740 -0.030 0.000 0.188 85 N C 1.723 177.093 175.510 -0.235 0.000 1.024 85 N CA 1.828 54.652 53.050 -0.376 0.000 0.852 85 N CB -0.265 37.986 38.487 -0.394 0.000 1.003 85 N HN 0.433 nan 8.380 nan 0.000 0.424 86 A N -0.151 122.497 122.820 -0.287 0.000 1.902 86 A HA -0.156 4.147 4.320 -0.030 0.000 0.217 86 A C 2.036 179.581 177.584 -0.065 0.000 1.181 86 A CA 2.008 53.933 52.037 -0.186 0.000 0.623 86 A CB -0.965 17.925 19.000 -0.184 0.000 0.818 86 A HN 0.489 nan 8.150 nan 0.000 0.443 87 D N -1.281 119.094 120.400 -0.042 0.000 2.144 87 D HA -0.136 4.486 4.640 -0.030 0.000 0.200 87 D C 2.129 178.440 176.300 0.019 0.000 0.978 87 D CA 1.161 55.169 54.000 0.013 0.000 0.833 87 D CB -0.056 40.763 40.800 0.031 0.000 0.961 87 D HN 0.423 nan 8.370 nan 0.000 0.470 88 R N 0.251 120.756 120.500 0.010 0.000 2.094 88 R HA -0.193 4.129 4.340 -0.030 0.000 0.239 88 R C 1.847 178.163 176.300 0.026 0.000 1.137 88 R CA 2.164 58.280 56.100 0.026 0.000 0.943 88 R CB -0.315 30.017 30.300 0.053 0.000 0.850 88 R HN 0.297 nan 8.270 nan 0.000 0.433 89 N N -0.100 118.624 118.700 0.041 0.000 2.205 89 N HA -0.168 4.554 4.740 -0.030 0.000 0.186 89 N C 1.781 177.369 175.510 0.130 0.000 1.015 89 N CA 1.172 54.293 53.050 0.119 0.000 0.862 89 N CB -0.077 38.472 38.487 0.104 0.000 0.986 89 N HN 0.226 nan 8.380 nan 0.000 0.429 90 L N 0.185 121.453 121.223 0.075 0.000 2.109 90 L HA -0.083 4.239 4.340 -0.030 0.000 0.207 90 L C 2.133 179.039 176.870 0.060 0.000 1.086 90 L CA 0.611 55.499 54.840 0.080 0.000 0.760 90 L CB -0.221 41.876 42.059 0.062 0.000 0.910 90 L HN 0.069 nan 8.230 nan 0.000 0.437 91 V N 0.085 120.018 119.914 0.031 0.000 2.307 91 V HA -0.252 3.850 4.120 -0.030 0.000 0.245 91 V C 2.298 178.366 176.094 -0.043 0.000 1.045 91 V CA 1.511 63.816 62.300 0.008 0.000 1.024 91 V CB -0.256 31.572 31.823 0.008 0.000 0.651 91 V HN 0.338 nan 8.190 nan 0.000 0.449 92 L N -0.810 120.345 121.223 -0.115 0.000 2.156 92 L HA -0.048 4.274 4.340 -0.030 0.000 0.208 92 L C 0.969 177.559 176.870 -0.467 0.000 1.095 92 L CA 1.001 55.654 54.840 -0.313 0.000 0.770 92 L CB -0.399 41.368 42.059 -0.487 0.000 0.914 92 L HN 0.448 nan 8.230 nan 0.000 0.439 93 H N -0.582 118.507 119.070 0.032 0.000 2.360 93 H HA 0.320 4.857 4.556 -0.031 0.000 0.233 93 H C -2.265 173.089 175.328 0.043 0.000 1.473 93 H CA -2.277 53.794 56.048 0.038 0.000 1.352 93 H CB -0.041 29.747 29.762 0.043 0.000 1.493 93 H HN -0.016 nan 8.280 nan 0.000 0.533 94 P HA 0.021 nan 4.420 nan 0.000 0.265 94 P C 1.228 178.587 177.300 0.099 0.000 1.193 94 P CA 1.378 64.530 63.100 0.087 0.000 0.765 94 P CB 0.841 32.578 31.700 0.061 0.000 0.823 95 G N 2.452 111.307 108.800 0.093 0.000 2.313 95 G HA2 -0.217 3.726 3.960 -0.030 0.000 0.215 95 G HA3 -0.217 3.726 3.960 -0.030 0.000 0.215 95 G C 0.306 175.267 174.900 0.103 0.000 1.023 95 G CA 0.098 45.253 45.100 0.091 0.000 0.626 95 G HN 0.671 nan 8.290 nan 0.000 0.503 96 I N 1.674 122.316 120.570 0.119 0.000 2.779 96 I HA 0.623 4.775 4.170 -0.030 0.000 0.285 96 I C 0.988 177.174 176.117 0.114 0.000 1.134 96 I CA -0.079 61.295 61.300 0.124 0.000 1.398 96 I CB 1.075 39.150 38.000 0.125 0.000 1.404 96 I HN 0.474 nan 8.210 nan 0.000 0.587 97 S N 3.844 119.623 115.700 0.131 0.000 2.584 97 S HA 0.150 4.602 4.470 -0.030 0.000 0.270 97 S C 1.040 175.677 174.600 0.061 0.000 1.346 97 S CA -0.618 57.625 58.200 0.071 0.000 1.018 97 S CB 1.586 64.823 63.200 0.061 0.000 0.899 97 S HN 0.570 nan 8.310 nan 0.000 0.542 98 V N 2.019 121.946 119.914 0.021 0.000 2.407 98 V HA -0.147 3.955 4.120 -0.030 0.000 0.248 98 V C 1.955 178.100 176.094 0.085 0.000 1.055 98 V CA 2.151 64.490 62.300 0.065 0.000 1.049 98 V CB -1.545 30.320 31.823 0.069 0.000 0.662 98 V HN 0.952 nan 8.190 nan 0.000 0.455 99 Y N 1.454 121.694 120.300 -0.101 0.000 2.145 99 Y HA -0.251 4.282 4.550 -0.027 0.000 0.286 99 Y C 2.458 178.337 175.900 -0.035 0.000 1.145 99 Y CA 2.134 60.138 58.100 -0.159 0.000 1.148 99 Y CB -0.233 38.094 38.460 -0.222 0.000 0.981 99 Y HN 0.301 nan 8.280 nan 0.000 0.507 100 D N -0.084 120.465 120.400 0.247 0.000 2.144 100 D HA -0.154 4.468 4.640 -0.030 0.000 0.200 100 D C 2.203 178.537 176.300 0.057 0.000 0.978 100 D CA 1.372 55.531 54.000 0.265 0.000 0.833 100 D CB -0.446 40.588 40.800 0.389 0.000 0.961 100 D HN 0.497 nan 8.370 nan 0.000 0.470 101 A N -0.054 122.786 122.820 0.033 0.000 1.929 101 A HA -0.168 4.134 4.320 -0.030 0.000 0.216 101 A C 2.116 179.632 177.584 -0.113 0.000 1.176 101 A CA 0.851 52.891 52.037 0.004 0.000 0.628 101 A CB -0.819 18.206 19.000 0.042 0.000 0.816 101 A HN 0.313 nan 8.150 nan 0.000 0.444 102 Y N -0.821 119.272 120.300 -0.345 0.000 2.263 102 Y HA -0.152 4.382 4.550 -0.027 0.000 0.292 102 Y C 2.477 177.921 175.900 -0.760 0.000 1.130 102 Y CA 2.054 59.828 58.100 -0.542 0.000 1.179 102 Y CB 0.033 38.149 38.460 -0.573 0.000 0.998 102 Y HN 0.448 nan 8.280 nan 0.000 0.532 103 H N -1.868 116.846 119.070 -0.592 0.000 2.516 103 H HA 0.156 4.696 4.556 -0.028 0.000 0.284 103 H C -0.665 174.167 175.328 -0.827 0.000 0.999 103 H CA 0.442 55.942 56.048 -0.913 0.000 1.303 103 H CB 0.241 29.005 29.762 -1.663 0.000 1.452 103 H HN 0.078 nan 8.280 nan 0.000 0.530 104 F N 0.599 120.530 119.950 -0.033 0.000 2.477 104 F HA 0.642 5.151 4.527 -0.029 0.000 0.335 104 F C -0.070 175.690 175.800 -0.066 0.000 1.130 104 F CA -1.171 56.811 58.000 -0.030 0.000 0.948 104 F CB 1.772 40.776 39.000 0.006 0.000 1.154 104 F HN -0.065 nan 8.300 nan 0.000 0.439 105 A N 2.537 125.394 122.820 0.063 0.000 2.540 105 A HA 0.803 5.105 4.320 -0.030 0.000 0.297 105 A C -1.476 176.108 177.584 0.000 0.000 1.056 105 A CA -0.958 51.070 52.037 -0.015 0.000 0.700 105 A CB 1.648 20.568 19.000 -0.133 0.000 1.280 105 A HN 0.428 nan 8.150 nan 0.000 0.398 106 K N 2.334 122.740 120.400 0.010 0.000 2.274 106 K HA 0.743 5.045 4.320 -0.030 0.000 0.262 106 K C -2.506 174.093 176.600 -0.003 0.000 0.961 106 K CA -1.894 54.394 56.287 0.002 0.000 0.833 106 K CB 1.538 34.047 32.500 0.015 0.000 1.102 106 K HN 0.593 nan 8.250 nan 0.000 0.436 107 P HA 0.363 nan 4.420 nan 0.000 0.306 107 P C -1.015 176.243 177.300 -0.070 0.000 1.309 107 P CA -0.896 62.182 63.100 -0.036 0.000 0.759 107 P CB 0.383 32.058 31.700 -0.041 0.000 1.314 108 A N 1.164 123.940 122.820 -0.072 0.000 2.546 108 A HA 0.181 4.483 4.320 -0.030 0.000 0.243 108 A C -1.211 176.262 177.584 -0.185 0.000 1.063 108 A CA -0.567 51.402 52.037 -0.113 0.000 0.757 108 A CB -1.064 17.895 19.000 -0.068 0.000 0.991 108 A HN 0.433 nan 8.150 nan 0.000 0.503 109 P HA -0.141 nan 4.420 nan 0.000 0.222 109 P C 1.246 178.267 177.300 -0.464 0.000 1.147 109 P CA 1.622 64.376 63.100 -0.577 0.000 0.790 109 P CB -0.066 30.881 31.700 -1.256 0.000 0.780 110 S N -1.493 114.037 115.700 -0.284 0.000 2.603 110 S HA -0.028 4.425 4.470 -0.030 0.000 0.229 110 S C 1.554 176.146 174.600 -0.014 0.000 0.972 110 S CA 0.427 58.608 58.200 -0.030 0.000 0.935 110 S CB -0.633 62.609 63.200 0.069 0.000 0.769 110 S HN 0.035 nan 8.310 nan 0.000 0.536 111 Q N 0.001 119.774 119.800 -0.046 0.000 2.219 111 Q HA 0.280 4.602 4.340 -0.030 0.000 0.209 111 Q C -0.691 175.280 176.000 -0.049 0.000 0.854 111 Q CA -0.308 55.470 55.803 -0.042 0.000 0.960 111 Q CB -0.191 28.515 28.738 -0.054 0.000 1.116 111 Q HN 0.739 nan 8.270 nan 0.000 0.500 112 Y N 2.249 122.474 120.300 -0.125 0.000 2.721 112 Y HA -0.059 4.471 4.550 -0.034 0.000 0.329 112 Y C -0.309 175.539 175.900 -0.088 0.000 1.211 112 Y CA 0.038 58.070 58.100 -0.114 0.000 1.512 112 Y CB 0.333 38.723 38.460 -0.117 0.000 1.249 112 Y HN -0.063 nan 8.280 nan 0.000 0.549 113 D N 5.381 125.288 120.400 -0.823 0.000 2.461 113 D HA 0.072 4.694 4.640 -0.030 0.000 0.240 113 D C 0.361 176.229 176.300 -0.719 0.000 1.094 113 D CA -0.418 53.250 54.000 -0.553 0.000 0.868 113 D CB 0.227 40.825 40.800 -0.336 0.000 1.062 113 D HN 0.606 nan 8.370 nan 0.000 0.530 114 Y N 4.183 124.140 120.300 -0.573 0.000 2.114 114 Y HA -0.262 4.268 4.550 -0.034 0.000 0.282 114 Y C 1.906 177.688 175.900 -0.197 0.000 1.165 114 Y CA 1.543 59.469 58.100 -0.291 0.000 1.148 114 Y CB 0.206 38.562 38.460 -0.174 0.000 0.972 114 Y HN 0.369 nan 8.280 nan 0.000 0.504 115 R N -0.046 120.433 120.500 -0.035 0.000 2.083 115 R HA -0.153 4.169 4.340 -0.030 0.000 0.237 115 R C 2.494 178.701 176.300 -0.156 0.000 1.137 115 R CA 1.723 57.799 56.100 -0.039 0.000 0.951 115 R CB -1.555 28.735 30.300 -0.015 0.000 0.851 115 R HN 0.541 nan 8.270 nan 0.000 0.434 116 S N -0.928 114.653 115.700 -0.199 0.000 2.501 116 S HA 0.082 4.534 4.470 -0.030 0.000 0.220 116 S C 1.805 176.264 174.600 -0.235 0.000 0.997 116 S CA 0.284 58.370 58.200 -0.190 0.000 0.919 116 S CB 0.150 63.254 63.200 -0.160 0.000 0.778 116 S HN 0.194 nan 8.310 nan 0.000 0.523 117 M N 2.109 121.501 119.600 -0.348 0.000 2.379 117 M HA 0.226 4.688 4.480 -0.030 0.000 0.265 117 M C 0.278 176.449 176.300 -0.216 0.000 1.095 117 M CA -0.266 54.858 55.300 -0.292 0.000 1.075 117 M CB 0.041 32.403 32.600 -0.397 0.000 1.443 117 M HN 0.354 nan 8.290 nan 0.000 0.519 118 N N 2.047 120.510 118.700 -0.395 0.000 2.395 118 N HA 0.088 4.810 4.740 -0.030 0.000 0.246 118 N C -0.851 174.551 175.510 -0.180 0.000 1.246 118 N CA 0.665 53.488 53.050 -0.379 0.000 0.879 118 N CB 0.981 38.814 38.487 -1.089 0.000 1.098 118 N HN 0.218 nan 8.380 nan 0.000 0.444 119 M N 1.048 120.617 119.600 -0.052 0.000 2.578 119 M HA 0.210 4.672 4.480 -0.030 0.000 0.321 119 M C 0.886 177.116 176.300 -0.117 0.000 1.182 119 M CA -1.002 54.263 55.300 -0.058 0.000 0.965 119 M CB 1.862 34.464 32.600 0.003 0.000 1.694 119 M HN 0.388 nan 8.290 nan 0.000 0.461 120 K N 0.325 120.660 120.400 -0.109 0.000 2.155 120 K HA -0.003 4.299 4.320 -0.030 0.000 0.203 120 K C 0.499 177.062 176.600 -0.061 0.000 1.052 120 K CA 0.994 57.206 56.287 -0.124 0.000 0.948 120 K CB -0.127 32.326 32.500 -0.077 0.000 0.728 120 K HN 0.586 nan 8.250 nan 0.000 0.448 121 Q N 0.543 120.336 119.800 -0.013 0.000 2.256 121 Q HA 0.306 4.628 4.340 -0.030 0.000 0.254 121 Q C -0.659 175.374 176.000 0.055 0.000 0.916 121 Q CA -0.156 55.664 55.803 0.029 0.000 0.932 121 Q CB 0.811 29.564 28.738 0.026 0.000 1.207 121 Q HN 0.041 nan 8.270 nan 0.000 0.426 122 M N 1.190 120.835 119.600 0.076 0.000 2.444 122 M HA 0.194 4.656 4.480 -0.030 0.000 0.319 122 M C 1.231 177.566 176.300 0.059 0.000 1.183 122 M CA -0.404 54.937 55.300 0.068 0.000 1.032 122 M CB 1.652 34.273 32.600 0.034 0.000 1.569 122 M HN 0.793 nan 8.290 nan 0.000 0.468 123 S N -0.202 115.526 115.700 0.047 0.000 2.436 123 S HA 0.099 4.551 4.470 -0.030 0.000 0.228 123 S C 1.427 176.075 174.600 0.080 0.000 1.014 123 S CA 0.690 58.926 58.200 0.059 0.000 0.950 123 S CB -0.289 62.944 63.200 0.056 0.000 0.784 123 S HN 1.170 nan 8.310 nan 0.000 0.504 124 G N 1.327 110.177 108.800 0.082 0.000 2.199 124 G HA2 -0.280 3.662 3.960 -0.030 0.000 0.254 124 G HA3 -0.280 3.662 3.960 -0.030 0.000 0.254 124 G C 0.201 175.174 174.900 0.122 0.000 0.982 124 G CA 0.233 45.422 45.100 0.147 0.000 0.632 124 G HN 0.608 nan 8.290 nan 0.000 0.529 125 N N 0.076 118.826 118.700 0.083 0.000 2.322 125 N HA 0.340 5.062 4.740 -0.030 0.000 0.270 125 N C 2.301 177.851 175.510 0.067 0.000 1.286 125 N CA 0.576 53.670 53.050 0.073 0.000 0.948 125 N CB 0.995 39.520 38.487 0.063 0.000 1.164 125 N HN 0.666 nan 8.380 nan 0.000 0.551 126 V N -1.367 118.578 119.914 0.052 0.000 2.867 126 V HA -0.131 3.971 4.120 -0.030 0.000 0.260 126 V C 1.840 177.991 176.094 0.095 0.000 1.099 126 V CA 2.223 64.548 62.300 0.042 0.000 1.122 126 V CB -1.603 30.209 31.823 -0.018 0.000 0.708 126 V HN 0.777 nan 8.190 nan 0.000 0.490 127 T N -3.351 111.290 114.554 0.145 0.000 3.085 127 T HA -0.070 4.262 4.350 -0.030 0.000 0.263 127 T C 1.649 176.435 174.700 0.143 0.000 1.127 127 T CA 1.336 63.621 62.100 0.309 0.000 1.103 127 T CB -0.629 68.403 68.868 0.275 0.000 0.921 127 T HN 0.527 nan 8.240 nan 0.000 0.510 128 T N 2.800 117.360 114.554 0.010 0.000 2.821 128 T HA 0.022 4.354 4.350 -0.030 0.000 0.267 128 T C -0.658 173.883 174.700 -0.264 0.000 1.046 128 T CA 0.925 62.929 62.100 -0.160 0.000 1.139 128 T CB -1.142 67.562 68.868 -0.273 0.000 0.871 128 T HN 0.388 nan 8.240 nan 0.000 0.454 129 P HA 0.048 nan 4.420 nan 0.000 0.219 129 P C 1.308 178.527 177.300 -0.133 0.000 1.146 129 P CA 0.892 63.929 63.100 -0.105 0.000 0.808 129 P CB -0.188 31.505 31.700 -0.013 0.000 0.779 130 I N -1.692 118.758 120.570 -0.201 0.000 2.406 130 I HA -0.131 4.021 4.170 -0.030 0.000 0.249 130 I C 2.124 178.123 176.117 -0.196 0.000 1.122 130 I CA 0.898 62.032 61.300 -0.275 0.000 1.431 130 I CB -0.567 37.045 38.000 -0.647 0.000 1.087 130 I HN -0.181 nan 8.210 nan 0.000 0.424 131 V N 1.445 121.265 119.914 -0.158 0.000 2.295 131 V HA -0.298 3.804 4.120 -0.030 0.000 0.246 131 V C 2.861 178.712 176.094 -0.405 0.000 1.049 131 V CA 1.990 64.148 62.300 -0.236 0.000 1.024 131 V CB -1.096 30.639 31.823 -0.147 0.000 0.648 131 V HN 0.478 nan 8.190 nan 0.000 0.447 132 A N 0.031 122.675 122.820 -0.293 0.000 1.903 132 A HA -0.289 4.013 4.320 -0.030 0.000 0.219 132 A C 2.209 179.556 177.584 -0.395 0.000 1.191 132 A CA 2.514 54.356 52.037 -0.326 0.000 0.638 132 A CB -0.730 18.120 19.000 -0.250 0.000 0.823 132 A HN 0.475 nan 8.150 nan 0.000 0.451 133 L N -0.466 120.658 121.223 -0.164 0.000 2.083 133 L HA -0.053 4.269 4.340 -0.030 0.000 0.209 133 L C 2.694 179.442 176.870 -0.203 0.000 1.083 133 L CA 2.138 56.959 54.840 -0.032 0.000 0.752 133 L CB -0.757 41.285 42.059 -0.028 0.000 0.899 133 L HN 0.369 nan 8.230 nan 0.000 0.433 134 A N -1.175 121.442 122.820 -0.337 0.000 1.908 134 A HA -0.283 4.019 4.320 -0.030 0.000 0.218 134 A C 2.111 179.493 177.584 -0.337 0.000 1.181 134 A CA 2.064 53.838 52.037 -0.438 0.000 0.627 134 A CB -1.115 17.843 19.000 -0.070 0.000 0.818 134 A HN 0.724 nan 8.150 nan 0.000 0.445 135 H N -3.388 115.605 119.070 -0.128 0.000 2.389 135 H HA -0.124 4.412 4.556 -0.033 0.000 0.299 135 H C 1.983 177.154 175.328 -0.261 0.000 1.081 135 H CA 1.522 57.420 56.048 -0.250 0.000 1.345 135 H CB -0.201 29.201 29.762 -0.601 0.000 1.393 135 H HN 0.678 nan 8.280 nan 0.000 0.520 136 Y N 1.715 122.011 120.300 -0.007 0.000 2.097 136 Y HA -0.269 4.266 4.550 -0.025 0.000 0.282 136 Y C 2.068 177.929 175.900 -0.065 0.000 1.152 136 Y CA 1.493 59.715 58.100 0.203 0.000 1.136 136 Y CB -0.546 38.142 38.460 0.379 0.000 0.975 136 Y HN 0.055 nan 8.280 nan 0.000 0.498 137 L N -1.596 119.365 121.223 -0.437 0.000 2.012 137 L HA -0.241 4.081 4.340 -0.030 0.000 0.210 137 L C 1.752 178.194 176.870 -0.714 0.000 1.073 137 L CA 1.431 55.757 54.840 -0.856 0.000 0.748 137 L CB -0.570 40.509 42.059 -1.632 0.000 0.891 137 L HN 0.395 nan 8.230 nan 0.000 0.431 138 W N -1.468 119.659 121.300 -0.288 0.000 2.714 138 W HA 0.349 5.020 4.660 0.018 0.000 0.353 138 W C 1.800 178.219 176.519 -0.166 0.000 0.999 138 W CA 0.318 57.446 57.345 -0.362 0.000 1.629 138 W CB -0.542 28.412 29.460 -0.844 0.000 1.106 138 W HN 0.057 nan 8.180 nan 0.000 0.545 139 G N 0.972 109.822 108.800 0.084 0.000 2.777 139 G HA2 -0.146 3.796 3.960 -0.030 0.000 0.211 139 G HA3 -0.146 3.796 3.960 -0.030 0.000 0.211 139 G C 0.721 175.665 174.900 0.073 0.000 1.149 139 G CA 0.156 45.347 45.100 0.152 0.000 0.785 139 G HN 0.104 nan 8.290 nan 0.000 0.536 140 N N -0.385 118.343 118.700 0.046 0.000 2.735 140 N HA -0.201 4.521 4.740 -0.030 0.000 0.248 140 N C 1.478 177.022 175.510 0.056 0.000 1.083 140 N CA 1.551 54.627 53.050 0.043 0.000 0.703 140 N CB -1.417 37.106 38.487 0.059 0.000 1.005 140 N HN 0.981 nan 8.380 nan 0.000 0.550 141 G N -1.920 106.932 108.800 0.086 0.000 2.162 141 G HA2 -0.222 3.720 3.960 -0.030 0.000 0.260 141 G HA3 -0.222 3.720 3.960 -0.030 0.000 0.260 141 G C 0.357 175.327 174.900 0.117 0.000 0.976 141 G CA 1.001 46.190 45.100 0.148 0.000 0.655 141 G HN 1.214 nan 8.290 nan 0.000 0.533 142 A N -0.020 122.819 122.820 0.030 0.000 2.498 142 A HA 0.539 4.841 4.320 -0.030 0.000 0.239 142 A C 0.590 178.171 177.584 -0.005 0.000 1.068 142 A CA 0.706 52.741 52.037 -0.004 0.000 0.766 142 A CB 0.295 19.263 19.000 -0.054 0.000 1.003 142 A HN 0.651 nan 8.150 nan 0.000 0.497 143 E N 0.962 121.187 120.200 0.041 0.000 2.373 143 E HA 0.258 4.590 4.350 -0.030 0.000 0.267 143 E C -0.141 176.469 176.600 0.016 0.000 1.032 143 E CA -0.327 56.131 56.400 0.096 0.000 0.889 143 E CB 0.438 30.185 29.700 0.079 0.000 0.984 143 E HN 0.578 nan 8.360 nan 0.000 0.425 144 R N 1.138 121.693 120.500 0.092 0.000 2.919 144 R HA 0.502 4.824 4.340 -0.030 0.000 0.260 144 R C -0.725 175.647 176.300 0.120 0.000 1.067 144 R CA -0.800 55.319 56.100 0.032 0.000 1.003 144 R CB 1.637 31.955 30.300 0.029 0.000 1.192 144 R HN 0.694 nan 8.270 nan 0.000 0.488 145 S N -1.418 114.343 115.700 0.103 0.000 2.627 145 S HA 0.680 5.132 4.470 -0.030 0.000 0.283 145 S C -1.049 173.641 174.600 0.151 0.000 1.127 145 S CA -0.816 57.465 58.200 0.134 0.000 0.863 145 S CB 2.038 65.294 63.200 0.094 0.000 1.121 145 S HN 0.328 nan 8.310 nan 0.000 0.479 146 V N 1.684 121.704 119.914 0.178 0.000 2.808 146 V HA 0.503 4.605 4.120 -0.030 0.000 0.308 146 V C -1.014 175.167 176.094 0.144 0.000 1.099 146 V CA -0.836 61.567 62.300 0.173 0.000 0.920 146 V CB 1.853 33.832 31.823 0.260 0.000 1.014 146 V HN 1.070 nan 8.190 nan 0.000 0.425 147 N N 4.729 123.498 118.700 0.116 0.000 2.475 147 N HA 0.091 4.813 4.740 -0.030 0.000 0.267 147 N C 1.155 176.727 175.510 0.105 0.000 1.169 147 N CA 0.227 53.337 53.050 0.100 0.000 0.947 147 N CB 1.321 39.857 38.487 0.081 0.000 1.061 147 N HN 0.892 nan 8.380 nan 0.000 0.466 148 I N 3.799 124.427 120.570 0.097 0.000 2.399 148 I HA -0.304 3.848 4.170 -0.030 0.000 0.254 148 I C 1.848 178.016 176.117 0.085 0.000 1.146 148 I CA 1.306 62.657 61.300 0.085 0.000 1.412 148 I CB 0.070 38.114 38.000 0.073 0.000 1.076 148 I HN 0.686 nan 8.210 nan 0.000 0.432 149 A N 0.114 122.987 122.820 0.088 0.000 2.168 149 A HA -0.106 4.196 4.320 -0.030 0.000 0.215 149 A C 1.552 179.191 177.584 0.092 0.000 1.152 149 A CA 1.244 53.334 52.037 0.089 0.000 0.716 149 A CB -0.414 18.637 19.000 0.086 0.000 0.794 149 A HN 0.520 nan 8.150 nan 0.000 0.465 150 N N -0.263 118.496 118.700 0.098 0.000 2.214 150 N HA 0.148 4.870 4.740 -0.030 0.000 0.214 150 N C 0.840 176.422 175.510 0.120 0.000 1.132 150 N CA 0.403 53.516 53.050 0.104 0.000 0.856 150 N CB 0.332 38.881 38.487 0.104 0.000 1.020 150 N HN 0.769 nan 8.380 nan 0.000 0.509 151 I N -4.037 116.603 120.570 0.116 0.000 3.941 151 I HA 0.436 4.588 4.170 -0.030 0.000 0.335 151 I C 0.880 177.066 176.117 0.115 0.000 1.402 151 I CA -0.353 61.018 61.300 0.119 0.000 1.112 151 I CB -0.040 38.013 38.000 0.089 0.000 1.043 151 I HN -0.093 nan 8.210 nan 0.000 0.395 152 G N 2.401 111.279 108.800 0.128 0.000 2.221 152 G HA2 -0.254 3.688 3.960 -0.030 0.000 0.265 152 G HA3 -0.254 3.688 3.960 -0.030 0.000 0.265 152 G C 0.114 175.161 174.900 0.245 0.000 1.041 152 G CA 0.065 45.262 45.100 0.161 0.000 0.807 152 G HN 0.468 nan 8.290 nan 0.000 0.502 153 L N -0.665 120.683 121.223 0.209 0.000 2.525 153 L HA 0.217 4.540 4.340 -0.030 0.000 0.278 153 L C 0.819 177.825 176.870 0.226 0.000 1.218 153 L CA 0.845 55.841 54.840 0.259 0.000 0.878 153 L CB 0.443 42.562 42.059 0.101 0.000 1.127 153 L HN 0.211 nan 8.230 nan 0.000 0.492 154 K N 4.986 125.517 120.400 0.218 0.000 2.579 154 K HA 0.510 4.812 4.320 -0.030 0.000 0.250 154 K C -1.237 175.369 176.600 0.009 0.000 0.952 154 K CA -0.583 55.697 56.287 -0.012 0.000 0.857 154 K CB 2.062 34.420 32.500 -0.237 0.000 1.123 154 K HN 0.330 nan 8.250 nan 0.000 0.433 155 I N 2.410 123.011 120.570 0.051 0.000 2.354 155 I HA 0.220 4.372 4.170 -0.030 0.000 0.292 155 I C -0.068 176.069 176.117 0.033 0.000 0.989 155 I CA -0.592 60.753 61.300 0.076 0.000 1.188 155 I CB 1.551 39.602 38.000 0.084 0.000 1.342 155 I HN 0.486 nan 8.210 nan 0.000 0.457 156 S N 8.158 123.857 115.700 -0.002 0.000 2.423 156 S HA 0.314 4.766 4.470 -0.030 0.000 0.317 156 S C -1.777 172.785 174.600 -0.062 0.000 1.065 156 S CA -1.124 57.077 58.200 0.003 0.000 1.111 156 S CB 1.364 64.559 63.200 -0.008 0.000 0.968 156 S HN 0.430 nan 8.310 nan 0.000 0.474 157 P HA -0.080 nan 4.420 nan 0.000 0.218 157 P C 1.459 178.590 177.300 -0.283 0.000 1.148 157 P CA 0.904 63.888 63.100 -0.194 0.000 0.822 157 P CB 0.064 31.724 31.700 -0.066 0.000 0.784 158 M N -0.956 118.551 119.600 -0.155 0.000 2.358 158 M HA -0.109 4.353 4.480 -0.030 0.000 0.264 158 M C 1.309 177.507 176.300 -0.170 0.000 1.064 158 M CA 1.561 56.747 55.300 -0.191 0.000 1.093 158 M CB -0.917 31.660 32.600 -0.039 0.000 1.401 158 M HN -0.007 nan 8.290 nan 0.000 0.440 159 K N -0.267 120.040 120.400 -0.156 0.000 2.444 159 K HA 0.229 4.531 4.320 -0.030 0.000 0.193 159 K C 0.169 176.648 176.600 -0.202 0.000 1.024 159 K CA 0.158 56.360 56.287 -0.141 0.000 1.077 159 K CB 0.403 32.849 32.500 -0.091 0.000 0.833 159 K HN 0.282 nan 8.250 nan 0.000 0.517 160 I N 2.269 122.657 120.570 -0.303 0.000 2.307 160 I HA 0.034 4.187 4.170 -0.030 0.000 0.289 160 I C 0.697 176.659 176.117 -0.258 0.000 1.021 160 I CA -0.562 60.520 61.300 -0.363 0.000 1.224 160 I CB 1.195 38.833 38.000 -0.604 0.000 1.376 160 I HN 0.048 nan 8.210 nan 0.000 0.470 161 N N 4.413 123.013 118.700 -0.167 0.000 2.037 161 N HA -0.286 4.436 4.740 -0.030 0.000 0.196 161 N C 1.581 177.001 175.510 -0.151 0.000 1.034 161 N CA 1.560 54.529 53.050 -0.135 0.000 0.861 161 N CB -0.168 38.268 38.487 -0.085 0.000 1.039 161 N HN 0.650 nan 8.380 nan 0.000 0.427 162 Q N 0.543 120.258 119.800 -0.142 0.000 2.061 162 Q HA -0.101 4.221 4.340 -0.030 0.000 0.204 162 Q C 2.147 178.031 176.000 -0.192 0.000 0.984 162 Q CA 1.319 57.039 55.803 -0.138 0.000 0.846 162 Q CB -0.081 28.596 28.738 -0.101 0.000 0.902 162 Q HN 0.396 nan 8.270 nan 0.000 0.421 163 I N 0.507 120.915 120.570 -0.269 0.000 2.202 163 I HA -0.277 3.875 4.170 -0.030 0.000 0.242 163 I C 2.627 178.530 176.117 -0.356 0.000 1.091 163 I CA 1.361 62.450 61.300 -0.351 0.000 1.368 163 I CB -0.425 37.262 38.000 -0.522 0.000 1.058 163 I HN 0.228 nan 8.210 nan 0.000 0.410 164 K N 1.125 121.331 120.400 -0.323 0.000 2.032 164 K HA -0.253 4.049 4.320 -0.030 0.000 0.209 164 K C 1.706 178.171 176.600 -0.224 0.000 1.048 164 K CA 2.171 58.289 56.287 -0.283 0.000 0.927 164 K CB -0.108 32.264 32.500 -0.215 0.000 0.712 164 K HN 0.220 nan 8.250 nan 0.000 0.441 165 D N 0.777 121.066 120.400 -0.186 0.000 2.123 165 D HA -0.175 4.447 4.640 -0.030 0.000 0.196 165 D C 1.962 178.154 176.300 -0.180 0.000 0.992 165 D CA 1.292 55.198 54.000 -0.156 0.000 0.833 165 D CB -0.210 40.511 40.800 -0.132 0.000 0.954 165 D HN 0.326 nan 8.370 nan 0.000 0.455 166 I N 0.484 120.928 120.570 -0.210 0.000 2.179 166 I HA -0.241 3.911 4.170 -0.030 0.000 0.242 166 I C 2.377 178.360 176.117 -0.222 0.000 1.088 166 I CA 0.749 61.899 61.300 -0.250 0.000 1.357 166 I CB -0.140 37.719 38.000 -0.235 0.000 1.051 166 I HN -0.053 nan 8.210 nan 0.000 0.409 167 I N 0.527 120.950 120.570 -0.246 0.000 2.179 167 I HA -0.277 3.875 4.170 -0.030 0.000 0.242 167 I C 2.251 178.282 176.117 -0.143 0.000 1.088 167 I CA 1.344 62.502 61.300 -0.237 0.000 1.357 167 I CB -0.326 37.401 38.000 -0.455 0.000 1.051 167 I HN 0.119 nan 8.210 nan 0.000 0.409 168 K N 0.549 120.863 120.400 -0.144 0.000 2.439 168 K HA -0.018 4.284 4.320 -0.030 0.000 0.197 168 K C 2.078 178.629 176.600 -0.083 0.000 1.041 168 K CA 1.249 57.479 56.287 -0.095 0.000 0.970 168 K CB -0.299 32.146 32.500 -0.092 0.000 0.773 168 K HN 0.441 nan 8.250 nan 0.000 0.479 169 S N -0.433 115.202 115.700 -0.109 0.000 2.489 169 S HA 0.026 4.478 4.470 -0.030 0.000 0.228 169 S C 1.624 176.179 174.600 -0.076 0.000 0.995 169 S CA 0.893 59.029 58.200 -0.107 0.000 0.934 169 S CB -0.088 63.015 63.200 -0.162 0.000 0.771 169 S HN 0.409 nan 8.310 nan 0.000 0.522 170 G N 0.710 109.477 108.800 -0.054 0.000 2.225 170 G HA2 -0.289 3.653 3.960 -0.030 0.000 0.254 170 G HA3 -0.289 3.653 3.960 -0.030 0.000 0.254 170 G C 0.278 175.182 174.900 0.006 0.000 0.988 170 G CA 0.226 45.317 45.100 -0.015 0.000 0.625 170 G HN 1.633 nan 8.290 nan 0.000 0.527 171 V N -0.644 119.251 119.914 -0.031 0.000 2.843 171 V HA 0.709 4.811 4.120 -0.030 0.000 0.305 171 V C 0.749 176.973 176.094 0.217 0.000 1.065 171 V CA -0.572 61.745 62.300 0.028 0.000 1.116 171 V CB 1.729 33.480 31.823 -0.120 0.000 0.968 171 V HN 0.642 nan 8.190 nan 0.000 0.487 172 V N 5.438 125.520 119.914 0.280 0.000 2.513 172 V HA 0.976 5.078 4.120 -0.030 0.000 0.299 172 V C 0.807 177.065 176.094 0.273 0.000 1.035 172 V CA 0.784 63.248 62.300 0.273 0.000 0.889 172 V CB 0.506 32.411 31.823 0.136 0.000 0.988 172 V HN 1.687 nan 8.190 nan 0.000 0.440 173 G N 3.940 112.746 108.800 0.010 0.000 2.292 173 G HA2 0.193 4.135 3.960 -0.030 0.000 0.194 173 G HA3 0.193 4.135 3.960 -0.030 0.000 0.194 173 G C -0.642 173.739 174.900 -0.866 0.000 1.329 173 G CA -0.098 44.808 45.100 -0.324 0.000 1.100 173 G HN 0.628 nan 8.290 nan 0.000 0.470 174 T N 1.181 115.081 114.554 -1.090 0.000 2.881 174 T HA 0.658 4.991 4.350 -0.030 0.000 0.291 174 T C -1.450 172.732 174.700 -0.864 0.000 0.990 174 T CA -0.112 61.507 62.100 -0.802 0.000 0.976 174 T CB 0.921 69.599 68.868 -0.317 0.000 0.970 174 T HN 0.480 nan 8.240 nan 0.000 0.438 175 F N 1.599 121.585 119.950 0.061 0.000 2.495 175 F HA 0.716 5.225 4.527 -0.030 0.000 0.327 175 F C 0.582 176.426 175.800 0.072 0.000 1.103 175 F CA -1.707 56.324 58.000 0.052 0.000 0.949 175 F CB 1.077 40.097 39.000 0.034 0.000 1.142 175 F HN 0.615 nan 8.300 nan 0.000 0.457 176 A N 2.462 125.413 122.820 0.218 0.000 2.450 176 A HA 0.566 4.868 4.320 -0.030 0.000 0.255 176 A C -0.486 177.204 177.584 0.177 0.000 1.096 176 A CA -0.293 51.840 52.037 0.161 0.000 0.778 176 A CB 0.083 19.153 19.000 0.117 0.000 1.031 176 A HN 0.594 nan 8.150 nan 0.000 0.494 177 V N 2.289 122.323 119.914 0.199 0.000 2.513 177 V HA 0.684 4.786 4.120 -0.030 0.000 0.299 177 V C 0.244 176.428 176.094 0.150 0.000 1.035 177 V CA -0.167 62.234 62.300 0.169 0.000 0.889 177 V CB 1.893 33.860 31.823 0.240 0.000 0.988 177 V HN 0.953 nan 8.190 nan 0.000 0.440 178 S N 2.993 118.755 115.700 0.103 0.000 2.680 178 S HA 0.665 5.117 4.470 -0.030 0.000 0.262 178 S C -0.779 173.874 174.600 0.088 0.000 1.138 178 S CA -0.221 58.043 58.200 0.106 0.000 1.072 178 S CB 1.255 64.509 63.200 0.089 0.000 1.097 178 S HN 0.986 nan 8.310 nan 0.000 0.468 179 T N 2.968 117.590 114.554 0.114 0.000 2.769 179 T HA 0.647 4.979 4.350 -0.030 0.000 0.306 179 T C -2.106 172.687 174.700 0.155 0.000 1.400 179 T CA -0.711 61.452 62.100 0.105 0.000 1.007 179 T CB 1.431 70.339 68.868 0.066 0.000 1.392 179 T HN 0.812 nan 8.240 nan 0.000 0.500 180 K N 1.339 121.800 120.400 0.103 0.000 2.435 180 K HA 0.852 5.154 4.320 -0.030 0.000 0.251 180 K C -1.419 175.243 176.600 0.103 0.000 0.954 180 K CA -0.884 55.402 56.287 -0.002 0.000 0.820 180 K CB 1.855 34.176 32.500 -0.299 0.000 1.292 180 K HN 0.574 nan 8.250 nan 0.000 0.436 181 F N -2.348 117.554 119.950 -0.081 0.000 2.668 181 F HA 0.423 4.933 4.527 -0.029 0.000 0.309 181 F C -1.160 174.640 175.800 -0.000 0.000 1.117 181 F CA -1.085 56.888 58.000 -0.045 0.000 0.951 181 F CB 1.519 40.509 39.000 -0.017 0.000 1.323 181 F HN 0.382 nan 8.300 nan 0.000 0.451 182 T N 1.633 116.256 114.554 0.116 0.000 2.897 182 T HA 0.213 4.545 4.350 -0.030 0.000 0.294 182 T C -1.159 173.691 174.700 0.252 0.000 1.004 182 T CA -0.078 62.076 62.100 0.090 0.000 1.106 182 T CB 0.168 69.072 68.868 0.060 0.000 0.949 182 T HN 0.714 nan 8.240 nan 0.000 0.520 183 H N 1.331 120.445 119.070 0.073 0.000 2.906 183 H HA 0.503 5.041 4.556 -0.030 0.000 0.324 183 H C -1.095 174.278 175.328 0.074 0.000 0.973 183 H CA -0.701 55.435 56.048 0.147 0.000 1.321 183 H CB 0.945 30.796 29.762 0.148 0.000 1.535 183 H HN 0.740 nan 8.280 nan 0.000 0.518 184 A N 4.285 126.955 122.820 -0.249 0.000 2.527 184 A HA 0.150 4.452 4.320 -0.030 0.000 0.313 184 A C 1.531 178.970 177.584 -0.242 0.000 1.410 184 A CA 0.009 51.944 52.037 -0.171 0.000 1.060 184 A CB -0.325 18.618 19.000 -0.096 0.000 1.137 184 A HN 0.858 nan 8.150 nan 0.000 0.542 185 T N -0.022 114.403 114.554 -0.214 0.000 2.915 185 T HA -0.076 4.257 4.350 -0.030 0.000 0.269 185 T C 1.711 176.110 174.700 -0.502 0.000 1.071 185 T CA 1.526 63.426 62.100 -0.333 0.000 1.132 185 T CB -0.283 68.451 68.868 -0.223 0.000 0.878 185 T HN 0.658 nan 8.240 nan 0.000 0.479 186 G N 0.963 109.591 108.800 -0.287 0.000 2.559 186 G HA2 -0.073 3.869 3.960 -0.030 0.000 0.216 186 G HA3 -0.073 3.869 3.960 -0.030 0.000 0.216 186 G C 1.122 175.920 174.900 -0.169 0.000 1.126 186 G CA 0.501 45.469 45.100 -0.220 0.000 0.778 186 G HN 0.437 nan 8.290 nan 0.000 0.543 187 D N -0.803 119.522 120.400 -0.125 0.000 2.269 187 D HA -0.017 4.605 4.640 -0.030 0.000 0.208 187 D C 1.479 177.843 176.300 0.107 0.000 0.963 187 D CA 0.846 54.857 54.000 0.018 0.000 0.864 187 D CB 0.068 40.920 40.800 0.087 0.000 0.936 187 D HN 0.718 nan 8.370 nan 0.000 0.505 188 Y N -3.045 117.235 120.300 -0.034 0.000 2.710 188 Y HA 0.343 4.876 4.550 -0.029 0.000 0.278 188 Y C -0.286 175.618 175.900 0.007 0.000 1.014 188 Y CA -0.813 57.283 58.100 -0.007 0.000 1.227 188 Y CB -0.117 38.346 38.460 0.006 0.000 1.408 188 Y HN -0.278 nan 8.280 nan 0.000 0.580 189 N N 1.520 119.852 118.700 -0.613 0.000 2.617 189 N HA 0.144 4.866 4.740 -0.030 0.000 0.263 189 N C 0.319 175.688 175.510 -0.235 0.000 1.074 189 N CA -0.139 52.674 53.050 -0.395 0.000 0.841 189 N CB 1.971 40.112 38.487 -0.577 0.000 1.221 189 N HN 0.194 nan 8.380 nan 0.000 0.529 190 V N 4.679 124.525 119.914 -0.113 0.000 2.594 190 V HA -0.129 3.973 4.120 -0.030 0.000 0.253 190 V C 1.692 177.761 176.094 -0.043 0.000 1.069 190 V CA 1.341 63.597 62.300 -0.073 0.000 1.082 190 V CB -0.352 31.447 31.823 -0.041 0.000 0.680 190 V HN 0.602 nan 8.190 nan 0.000 0.469 191 I N -0.327 120.232 120.570 -0.018 0.000 2.339 191 I HA -0.079 4.073 4.170 -0.030 0.000 0.245 191 I C 2.463 178.661 176.117 0.135 0.000 1.096 191 I CA 1.895 63.234 61.300 0.065 0.000 1.408 191 I CB -1.558 36.488 38.000 0.076 0.000 1.092 191 I HN 0.303 nan 8.210 nan 0.000 0.423 192 T N 0.713 115.272 114.554 0.008 0.000 2.857 192 T HA -0.032 4.300 4.350 -0.030 0.000 0.266 192 T C 1.941 176.454 174.700 -0.313 0.000 1.048 192 T CA 1.219 63.223 62.100 -0.160 0.000 1.139 192 T CB -0.604 68.162 68.868 -0.169 0.000 0.874 192 T HN 0.474 nan 8.240 nan 0.000 0.455 193 G N 1.437 110.105 108.800 -0.220 0.000 2.469 193 G HA2 -0.149 3.793 3.960 -0.030 0.000 0.220 193 G HA3 -0.149 3.793 3.960 -0.030 0.000 0.220 193 G C 1.817 176.647 174.900 -0.117 0.000 1.136 193 G CA 1.002 45.984 45.100 -0.195 0.000 0.759 193 G HN 0.577 nan 8.290 nan 0.000 0.562 194 A N 0.394 123.196 122.820 -0.030 0.000 1.908 194 A HA -0.007 4.295 4.320 -0.030 0.000 0.218 194 A C 2.186 179.851 177.584 0.134 0.000 1.181 194 A CA 1.913 53.971 52.037 0.035 0.000 0.627 194 A CB -0.533 18.517 19.000 0.083 0.000 0.818 194 A HN 0.880 nan 8.150 nan 0.000 0.445 195 Y N -4.053 116.309 120.300 0.102 0.000 2.483 195 Y HA 0.532 5.065 4.550 -0.028 0.000 0.258 195 Y C 1.511 177.539 175.900 0.213 0.000 1.083 195 Y CA -0.148 58.125 58.100 0.288 0.000 1.283 195 Y CB 0.090 38.788 38.460 0.396 0.000 1.178 195 Y HN 0.044 nan 8.280 nan 0.000 0.515 196 L N 0.281 121.185 121.223 -0.531 0.000 2.388 196 L HA 0.408 4.730 4.340 -0.030 0.000 0.209 196 L C 1.894 178.598 176.870 -0.277 0.000 1.061 196 L CA 0.606 55.198 54.840 -0.413 0.000 0.834 196 L CB -0.470 41.224 42.059 -0.607 0.000 1.029 196 L HN 0.540 nan 8.230 nan 0.000 0.473 197 G N 1.195 109.850 108.800 -0.242 0.000 2.622 197 G HA2 -0.327 3.615 3.960 -0.030 0.000 0.307 197 G HA3 -0.327 3.615 3.960 -0.030 0.000 0.307 197 G C 0.073 174.869 174.900 -0.173 0.000 1.226 197 G CA 0.156 45.154 45.100 -0.170 0.000 0.997 197 G HN 0.363 nan 8.290 nan 0.000 0.551 198 N N 2.040 120.669 118.700 -0.119 0.000 2.420 198 N HA 0.481 5.203 4.740 -0.030 0.000 0.262 198 N C 0.589 176.037 175.510 -0.102 0.000 1.144 198 N CA 0.691 53.692 53.050 -0.082 0.000 0.952 198 N CB 0.515 38.981 38.487 -0.035 0.000 1.081 198 N HN 0.814 nan 8.380 nan 0.000 0.480 199 I N -1.865 118.630 120.570 -0.125 0.000 3.023 199 I HA 0.623 4.775 4.170 -0.030 0.000 0.312 199 I C -0.282 175.865 176.117 0.050 0.000 1.056 199 I CA -0.744 60.445 61.300 -0.185 0.000 1.033 199 I CB 2.075 39.761 38.000 -0.524 0.000 1.233 199 I HN 0.037 nan 8.210 nan 0.000 0.462 200 T N 4.055 118.721 114.554 0.186 0.000 2.807 200 T HA 0.638 4.970 4.350 -0.030 0.000 0.279 200 T C -0.409 174.261 174.700 -0.052 0.000 0.993 200 T CA -0.443 61.664 62.100 0.012 0.000 0.970 200 T CB 1.378 70.272 68.868 0.043 0.000 0.950 200 T HN 0.367 nan 8.240 nan 0.000 0.441 201 L N 2.453 123.422 121.223 -0.423 0.000 2.354 201 L HA 0.615 4.937 4.340 -0.030 0.000 0.269 201 L C -0.044 176.559 176.870 -0.445 0.000 1.005 201 L CA -1.092 53.457 54.840 -0.485 0.000 0.819 201 L CB 2.309 43.847 42.059 -0.869 0.000 1.311 201 L HN 0.416 nan 8.230 nan 0.000 0.423 202 K N 0.877 121.225 120.400 -0.087 0.000 2.159 202 K HA 0.509 4.811 4.320 -0.030 0.000 0.266 202 K C -0.839 175.840 176.600 0.133 0.000 0.975 202 K CA -0.253 56.077 56.287 0.072 0.000 0.865 202 K CB 1.767 34.364 32.500 0.161 0.000 1.087 202 K HN 0.552 nan 8.250 nan 0.000 0.446 203 T N 2.727 117.435 114.554 0.256 0.000 2.876 203 T HA 0.393 4.725 4.350 -0.030 0.000 0.289 203 T C -1.618 173.229 174.700 0.244 0.000 1.014 203 T CA -0.669 61.607 62.100 0.293 0.000 0.986 203 T CB 0.931 70.062 68.868 0.439 0.000 1.021 203 T HN 0.681 nan 8.240 nan 0.000 0.458 204 E N 1.787 122.113 120.200 0.211 0.000 2.293 204 E HA 0.724 5.056 4.350 -0.030 0.000 0.270 204 E C -0.084 176.619 176.600 0.173 0.000 0.879 204 E CA -1.223 55.288 56.400 0.185 0.000 0.756 204 E CB 2.266 32.030 29.700 0.106 0.000 1.208 204 E HN 0.914 nan 8.360 nan 0.000 0.428 205 G N 0.723 109.638 108.800 0.191 0.000 2.356 205 G HA2 0.421 4.363 3.960 -0.030 0.000 0.281 205 G HA3 0.421 4.363 3.960 -0.030 0.000 0.281 205 G C -1.312 173.665 174.900 0.127 0.000 1.246 205 G CA -0.255 44.865 45.100 0.032 0.000 0.889 205 G HN 0.609 nan 8.290 nan 0.000 0.486 206 T N -1.831 112.733 114.554 0.016 0.000 2.881 206 T HA 0.636 4.968 4.350 -0.030 0.000 0.290 206 T C -1.138 173.691 174.700 0.216 0.000 1.000 206 T CA -0.500 61.670 62.100 0.115 0.000 0.978 206 T CB 1.922 70.800 68.868 0.017 0.000 0.997 206 T HN 1.081 nan 8.240 nan 0.000 0.443 207 L N 3.053 124.470 121.223 0.322 0.000 2.264 207 L HA 0.591 4.913 4.340 -0.030 0.000 0.289 207 L C -0.168 176.794 176.870 0.153 0.000 1.044 207 L CA 0.154 55.203 54.840 0.349 0.000 0.807 207 L CB 1.210 43.472 42.059 0.339 0.000 1.192 207 L HN 0.901 nan 8.230 nan 0.000 0.425 208 T N 6.741 121.379 114.554 0.140 0.000 2.749 208 T HA 0.578 4.910 4.350 -0.030 0.000 0.287 208 T C -0.168 174.624 174.700 0.152 0.000 0.970 208 T CA -0.156 61.961 62.100 0.028 0.000 0.980 208 T CB 0.456 69.334 68.868 0.015 0.000 0.924 208 T HN 0.380 nan 8.240 nan 0.000 0.456 209 I N 1.961 122.601 120.570 0.118 0.000 2.436 209 I HA 0.366 4.518 4.170 -0.030 0.000 0.289 209 I C 0.467 176.664 176.117 0.133 0.000 1.010 209 I CA -0.865 60.565 61.300 0.217 0.000 1.098 209 I CB 1.922 40.105 38.000 0.304 0.000 1.266 209 I HN 0.464 nan 8.210 nan 0.000 0.434 210 S N 2.888 118.661 115.700 0.121 0.000 2.603 210 S HA 0.326 4.778 4.470 -0.030 0.000 0.268 210 S C 1.359 176.011 174.600 0.088 0.000 1.317 210 S CA 0.108 58.357 58.200 0.082 0.000 1.012 210 S CB 1.672 64.909 63.200 0.062 0.000 0.926 210 S HN 0.795 nan 8.310 nan 0.000 0.539 211 A N 2.617 125.476 122.820 0.064 0.000 1.948 211 A HA -0.187 4.115 4.320 -0.030 0.000 0.220 211 A C 1.681 179.299 177.584 0.057 0.000 1.177 211 A CA 2.143 54.215 52.037 0.059 0.000 0.636 211 A CB -0.878 18.148 19.000 0.043 0.000 0.815 211 A HN 0.895 nan 8.150 nan 0.000 0.449 212 N N -1.187 117.544 118.700 0.051 0.000 2.521 212 N HA 0.228 4.950 4.740 -0.030 0.000 0.188 212 N C 1.029 176.578 175.510 0.064 0.000 1.146 212 N CA 1.428 54.505 53.050 0.046 0.000 0.893 212 N CB -0.400 38.105 38.487 0.030 0.000 0.975 212 N HN 0.893 nan 8.380 nan 0.000 0.451 213 G N -1.446 107.410 108.800 0.094 0.000 2.175 213 G HA2 -0.267 3.676 3.960 -0.030 0.000 0.244 213 G HA3 -0.267 3.676 3.960 -0.030 0.000 0.244 213 G C -0.204 174.805 174.900 0.182 0.000 0.982 213 G CA 0.170 45.356 45.100 0.144 0.000 0.641 213 G HN 0.427 nan 8.290 nan 0.000 0.527 214 S N 1.729 117.487 115.700 0.098 0.000 2.533 214 S HA 0.495 4.947 4.470 -0.030 0.000 0.282 214 S C 0.199 174.872 174.600 0.123 0.000 1.304 214 S CA 0.375 58.589 58.200 0.022 0.000 1.063 214 S CB 0.158 63.343 63.200 -0.026 0.000 0.881 214 S HN 0.694 nan 8.310 nan 0.000 0.493 215 W N 1.223 122.546 121.300 0.038 0.000 2.819 215 W HA 0.615 5.256 4.660 -0.030 0.000 0.337 215 W C -1.517 175.035 176.519 0.054 0.000 1.077 215 W CA -1.028 56.349 57.345 0.054 0.000 1.226 215 W CB 0.653 30.156 29.460 0.072 0.000 1.419 215 W HN 0.342 nan 8.180 nan 0.000 0.502 216 T N 3.057 117.785 114.554 0.290 0.000 2.841 216 T HA 0.279 4.611 4.350 -0.030 0.000 0.285 216 T C -1.636 173.307 174.700 0.406 0.000 0.991 216 T CA -0.331 61.894 62.100 0.207 0.000 0.966 216 T CB 1.604 70.509 68.868 0.062 0.000 0.962 216 T HN 0.338 nan 8.240 nan 0.000 0.438 217 Y N 3.659 124.165 120.300 0.344 0.000 2.335 217 Y HA 0.476 5.008 4.550 -0.030 0.000 0.339 217 Y C -0.441 175.548 175.900 0.148 0.000 0.987 217 Y CA -1.264 56.980 58.100 0.239 0.000 1.140 217 Y CB 0.760 39.365 38.460 0.243 0.000 1.173 217 Y HN 0.512 nan 8.280 nan 0.000 0.486 218 N N 4.491 122.869 118.700 -0.536 0.000 2.443 218 N HA 0.649 5.371 4.740 -0.030 0.000 0.269 218 N C -0.609 174.470 175.510 -0.719 0.000 0.985 218 N CA -0.173 52.603 53.050 -0.456 0.000 0.921 218 N CB 1.874 40.243 38.487 -0.196 0.000 1.195 218 N HN 0.974 nan 8.380 nan 0.000 0.492 219 G N -0.194 108.265 108.800 -0.569 0.000 2.488 219 G HA2 0.326 4.268 3.960 -0.030 0.000 0.301 219 G HA3 0.326 4.268 3.960 -0.030 0.000 0.301 219 G C -1.746 173.035 174.900 -0.198 0.000 1.339 219 G CA -0.360 44.506 45.100 -0.390 0.000 0.803 219 G HN 0.322 nan 8.290 nan 0.000 0.482 220 V N -0.689 119.130 119.914 -0.158 0.000 2.713 220 V HA 0.820 4.922 4.120 -0.030 0.000 0.307 220 V C -0.654 175.426 176.094 -0.023 0.000 1.052 220 V CA -0.546 61.611 62.300 -0.239 0.000 0.967 220 V CB 1.682 33.289 31.823 -0.361 0.000 1.019 220 V HN 0.752 nan 8.190 nan 0.000 0.459 221 V N 7.048 126.955 119.914 -0.012 0.000 2.638 221 V HA 0.698 4.800 4.120 -0.030 0.000 0.306 221 V C -0.204 175.908 176.094 0.029 0.000 1.052 221 V CA -0.687 61.655 62.300 0.070 0.000 0.885 221 V CB 2.038 33.933 31.823 0.120 0.000 0.999 221 V HN 0.968 nan 8.190 nan 0.000 0.424 222 R N 1.607 122.126 120.500 0.033 0.000 2.808 222 R HA 0.546 4.868 4.340 -0.030 0.000 0.272 222 R C -0.579 175.743 176.300 0.037 0.000 0.995 222 R CA -0.721 55.399 56.100 0.033 0.000 0.917 222 R CB 2.180 32.499 30.300 0.032 0.000 1.217 222 R HN 0.678 nan 8.270 nan 0.000 0.471 223 S N 0.689 116.428 115.700 0.066 0.000 2.549 223 S HA -0.059 4.393 4.470 -0.030 0.000 0.286 223 S C 0.615 175.285 174.600 0.116 0.000 1.314 223 S CA -0.021 58.252 58.200 0.122 0.000 1.062 223 S CB 0.300 63.620 63.200 0.200 0.000 0.865 223 S HN 0.612 nan 8.310 nan 0.000 0.498 224 Y N 3.782 124.079 120.300 -0.006 0.000 2.314 224 Y HA 0.145 4.677 4.550 -0.030 0.000 0.294 224 Y C 0.498 176.375 175.900 -0.039 0.000 1.119 224 Y CA 0.738 58.822 58.100 -0.027 0.000 1.179 224 Y CB 0.171 38.601 38.460 -0.050 0.000 1.025 224 Y HN 0.548 nan 8.280 nan 0.000 0.541 225 D N 0.608 121.070 120.400 0.105 0.000 2.264 225 D HA 0.036 4.658 4.640 -0.030 0.000 0.249 225 D C 0.500 176.665 176.300 -0.225 0.000 1.070 225 D CA 0.022 53.934 54.000 -0.147 0.000 0.912 225 D CB 1.341 41.912 40.800 -0.381 0.000 1.193 225 D HN 0.207 nan 8.370 nan 0.000 0.427 226 D N 0.516 120.780 120.400 -0.228 0.000 2.117 226 D HA -0.072 4.550 4.640 -0.030 0.000 0.197 226 D C 0.419 176.615 176.300 -0.173 0.000 0.987 226 D CA 1.426 55.331 54.000 -0.159 0.000 0.829 226 D CB 0.332 41.058 40.800 -0.123 0.000 0.961 226 D HN 0.490 nan 8.370 nan 0.000 0.460 227 K N -1.951 118.252 120.400 -0.328 0.000 2.533 227 K HA 0.409 4.711 4.320 -0.030 0.000 0.284 227 K C -1.509 174.754 176.600 -0.561 0.000 1.025 227 K CA -0.897 55.236 56.287 -0.257 0.000 0.900 227 K CB 1.167 33.635 32.500 -0.054 0.000 1.519 227 K HN -0.174 nan 8.250 nan 0.000 0.432 228 Y N 0.116 120.448 120.300 0.055 0.000 2.499 228 Y HA 0.296 4.827 4.550 -0.031 0.000 0.347 228 Y C -0.749 175.174 175.900 0.038 0.000 0.987 228 Y CA -0.778 57.345 58.100 0.039 0.000 1.044 228 Y CB 1.925 40.406 38.460 0.036 0.000 1.245 228 Y HN 0.498 nan 8.280 nan 0.000 0.461 229 D N 1.981 122.465 120.400 0.141 0.000 2.264 229 D HA 0.120 4.742 4.640 -0.030 0.000 0.250 229 D C -1.086 175.234 176.300 0.034 0.000 1.113 229 D CA -0.132 53.899 54.000 0.052 0.000 0.871 229 D CB 0.967 41.769 40.800 0.002 0.000 1.167 229 D HN 0.334 nan 8.370 nan 0.000 0.447 230 F N 3.867 123.678 119.950 -0.230 0.000 2.390 230 F HA 0.261 4.771 4.527 -0.029 0.000 0.361 230 F C -0.187 175.466 175.800 -0.243 0.000 1.124 230 F CA -0.429 57.415 58.000 -0.260 0.000 1.149 230 F CB 0.003 38.647 39.000 -0.594 0.000 1.160 230 F HN 0.322 nan 8.300 nan 0.000 0.501 231 N N 3.395 121.684 118.700 -0.684 0.000 3.179 231 N HA 0.448 5.170 4.740 -0.030 0.000 0.250 231 N C -0.108 174.737 175.510 -1.107 0.000 1.507 231 N CA -0.390 52.263 53.050 -0.662 0.000 0.883 231 N CB 0.628 38.940 38.487 -0.292 0.000 1.435 231 N HN 0.337 nan 8.380 nan 0.000 0.532 232 A N 0.204 122.615 122.820 -0.683 0.000 1.908 232 A HA -0.175 4.127 4.320 -0.030 0.000 0.218 232 A C 2.019 179.321 177.584 -0.470 0.000 1.181 232 A CA 2.760 54.483 52.037 -0.525 0.000 0.627 232 A CB -1.472 17.384 19.000 -0.240 0.000 0.818 232 A HN 0.979 nan 8.150 nan 0.000 0.445 233 S N -0.505 114.980 115.700 -0.358 0.000 2.447 233 S HA -0.118 4.334 4.470 -0.030 0.000 0.233 233 S C 1.701 176.156 174.600 -0.242 0.000 1.006 233 S CA 1.877 59.934 58.200 -0.237 0.000 0.957 233 S CB -0.912 62.192 63.200 -0.159 0.000 0.773 233 S HN 0.802 nan 8.310 nan 0.000 0.507 234 T N -2.008 112.333 114.554 -0.356 0.000 3.022 234 T HA 0.216 4.548 4.350 -0.030 0.000 0.250 234 T C 0.445 175.029 174.700 -0.194 0.000 1.060 234 T CA -0.418 61.539 62.100 -0.239 0.000 1.013 234 T CB -0.516 68.242 68.868 -0.183 0.000 0.982 234 T HN 0.436 nan 8.240 nan 0.000 0.508 235 H N 2.283 121.227 119.070 -0.209 0.000 2.897 235 H HA 0.490 5.027 4.556 -0.031 0.000 0.347 235 H C 0.452 175.698 175.328 -0.137 0.000 1.068 235 H CA 0.119 56.054 56.048 -0.189 0.000 1.426 235 H CB 0.421 30.050 29.762 -0.223 0.000 1.410 235 H HN 0.190 nan 8.280 nan 0.000 0.597 236 R N 0.529 121.034 120.500 0.009 0.000 2.837 236 R HA 0.534 4.856 4.340 -0.030 0.000 0.271 236 R C 0.261 176.534 176.300 -0.046 0.000 0.993 236 R CA -0.317 55.761 56.100 -0.037 0.000 0.931 236 R CB 2.424 32.682 30.300 -0.069 0.000 1.206 236 R HN 0.967 nan 8.270 nan 0.000 0.474 237 G N 0.547 109.319 108.800 -0.047 0.000 2.746 237 G HA2 -0.217 3.725 3.960 -0.030 0.000 0.685 237 G HA3 -0.217 3.725 3.960 -0.030 0.000 0.685 237 G C 0.753 175.628 174.900 -0.043 0.000 1.350 237 G CA -0.210 44.861 45.100 -0.048 0.000 0.837 237 G HN 0.681 nan 8.290 nan 0.000 0.564 238 I N -1.469 119.078 120.570 -0.038 0.000 2.493 238 I HA 0.045 4.197 4.170 -0.030 0.000 0.254 238 I C 2.511 178.600 176.117 -0.046 0.000 1.160 238 I CA 1.327 62.605 61.300 -0.036 0.000 1.445 238 I CB -0.430 37.556 38.000 -0.025 0.000 1.086 238 I HN 0.491 nan 8.210 nan 0.000 0.433 239 I N 2.272 122.812 120.570 -0.050 0.000 2.315 239 I HA -0.125 4.027 4.170 -0.030 0.000 0.248 239 I C 2.804 178.860 176.117 -0.101 0.000 1.117 239 I CA 1.476 62.737 61.300 -0.065 0.000 1.404 239 I CB -0.833 37.136 38.000 -0.052 0.000 1.071 239 I HN 0.353 nan 8.210 nan 0.000 0.419 240 G N 0.562 109.303 108.800 -0.099 0.000 2.418 240 G HA2 -0.230 3.712 3.960 -0.030 0.000 0.217 240 G HA3 -0.230 3.712 3.960 -0.030 0.000 0.217 240 G C 1.480 176.302 174.900 -0.130 0.000 1.158 240 G CA 0.561 45.569 45.100 -0.153 0.000 0.771 240 G HN 0.405 nan 8.290 nan 0.000 0.545 241 E N 0.263 120.421 120.200 -0.070 0.000 2.097 241 E HA -0.160 4.172 4.350 -0.030 0.000 0.196 241 E C 2.705 179.266 176.600 -0.066 0.000 1.000 241 E CA 1.160 57.528 56.400 -0.053 0.000 0.804 241 E CB -0.212 29.464 29.700 -0.040 0.000 0.740 241 E HN 0.383 nan 8.360 nan 0.000 0.454 242 S N 0.449 116.104 115.700 -0.075 0.000 2.359 242 S HA -0.133 4.319 4.470 -0.030 0.000 0.224 242 S C 1.957 176.501 174.600 -0.095 0.000 1.035 242 S CA 0.884 59.041 58.200 -0.071 0.000 1.018 242 S CB -0.152 63.007 63.200 -0.068 0.000 0.876 242 S HN 0.170 nan 8.310 nan 0.000 0.448 243 L N 0.505 121.625 121.223 -0.172 0.000 2.046 243 L HA -0.111 4.211 4.340 -0.030 0.000 0.208 243 L C 2.706 179.466 176.870 -0.184 0.000 1.077 243 L CA 1.501 56.196 54.840 -0.241 0.000 0.747 243 L CB -1.332 40.409 42.059 -0.530 0.000 0.896 243 L HN 0.323 nan 8.230 nan 0.000 0.432 244 T N -0.415 114.068 114.554 -0.117 0.000 2.635 244 T HA -0.223 4.109 4.350 -0.030 0.000 0.267 244 T C 2.041 176.705 174.700 -0.059 0.000 1.040 244 T CA 1.438 63.521 62.100 -0.028 0.000 1.156 244 T CB -0.218 68.652 68.868 0.004 0.000 0.863 244 T HN 0.291 nan 8.240 nan 0.000 0.430 245 R N 0.332 120.799 120.500 -0.054 0.000 2.081 245 R HA 0.013 4.335 4.340 -0.030 0.000 0.235 245 R C 2.519 178.792 176.300 -0.044 0.000 1.131 245 R CA 1.081 57.152 56.100 -0.048 0.000 0.960 245 R CB -0.545 29.733 30.300 -0.036 0.000 0.856 245 R HN 0.372 nan 8.270 nan 0.000 0.436 246 L N -0.708 120.510 121.223 -0.007 0.000 2.044 246 L HA -0.040 4.282 4.340 -0.030 0.000 0.205 246 L C 2.604 179.535 176.870 0.102 0.000 1.075 246 L CA 1.326 56.221 54.840 0.091 0.000 0.747 246 L CB -0.786 41.342 42.059 0.114 0.000 0.903 246 L HN 0.329 nan 8.230 nan 0.000 0.435 247 G N -0.412 108.386 108.800 -0.003 0.000 2.485 247 G HA2 -0.289 3.653 3.960 -0.030 0.000 0.221 247 G HA3 -0.289 3.653 3.960 -0.030 0.000 0.221 247 G C 1.655 176.529 174.900 -0.044 0.000 1.115 247 G CA 0.899 45.943 45.100 -0.093 0.000 0.751 247 G HN 0.487 nan 8.290 nan 0.000 0.567 248 A N 0.172 122.947 122.820 -0.076 0.000 2.016 248 A HA 0.260 4.562 4.320 -0.030 0.000 0.217 248 A C 2.358 179.855 177.584 -0.145 0.000 1.162 248 A CA 1.271 53.257 52.037 -0.085 0.000 0.662 248 A CB -0.170 18.779 19.000 -0.086 0.000 0.812 248 A HN 0.408 nan 8.150 nan 0.000 0.450 249 M N -1.788 117.630 119.600 -0.304 0.000 2.501 249 M HA 0.240 4.702 4.480 -0.030 0.000 0.261 249 M C -0.700 175.137 176.300 -0.772 0.000 1.129 249 M CA 0.491 55.404 55.300 -0.645 0.000 1.126 249 M CB 0.229 32.127 32.600 -1.169 0.000 1.359 249 M HN 0.286 nan 8.290 nan 0.000 0.471 250 F N -0.123 119.872 119.950 0.075 0.000 2.532 250 F HA 0.389 4.903 4.527 -0.022 0.000 0.321 250 F C 0.534 176.412 175.800 0.129 0.000 1.089 250 F CA -1.488 56.560 58.000 0.081 0.000 0.926 250 F CB 1.077 40.105 39.000 0.046 0.000 1.168 250 F HN -0.231 nan 8.300 nan 0.000 0.459 251 S N 1.100 116.936 115.700 0.226 0.000 2.558 251 S HA 0.553 5.005 4.470 -0.030 0.000 0.288 251 S C 0.495 175.051 174.600 -0.073 0.000 1.318 251 S CA 0.288 58.548 58.200 0.101 0.000 1.056 251 S CB 0.619 63.855 63.200 0.060 0.000 0.853 251 S HN 1.065 nan 8.310 nan 0.000 0.505 252 G N 1.660 110.254 108.800 -0.344 0.000 2.500 252 G HA2 0.524 4.466 3.960 -0.030 0.000 0.299 252 G HA3 0.524 4.466 3.960 -0.030 0.000 0.299 252 G C -2.041 172.448 174.900 -0.685 0.000 1.242 252 G CA -0.793 43.771 45.100 -0.893 0.000 0.859 252 G HN 0.493 nan 8.290 nan 0.000 0.481 253 K N 0.758 120.776 120.400 -0.636 0.000 2.468 253 K HA 0.329 4.631 4.320 -0.030 0.000 0.252 253 K C -0.888 175.866 176.600 0.257 0.000 0.932 253 K CA -0.613 55.628 56.287 -0.077 0.000 0.794 253 K CB 2.898 35.406 32.500 0.014 0.000 1.241 253 K HN 0.619 nan 8.250 nan 0.000 0.428 254 E N 1.978 122.405 120.200 0.378 0.000 2.392 254 E HA 0.064 4.396 4.350 -0.030 0.000 0.264 254 E C -0.593 176.218 176.600 0.353 0.000 1.024 254 E CA 0.379 57.015 56.400 0.394 0.000 0.903 254 E CB 0.298 30.131 29.700 0.221 0.000 0.963 254 E HN 0.413 nan 8.360 nan 0.000 0.432 255 Y N -1.106 119.358 120.300 0.273 0.000 2.715 255 Y HA 0.482 5.016 4.550 -0.027 0.000 0.331 255 Y C -0.814 175.204 175.900 0.196 0.000 1.197 255 Y CA -1.287 56.923 58.100 0.183 0.000 1.079 255 Y CB 1.077 39.623 38.460 0.143 0.000 1.298 255 Y HN 0.295 nan 8.280 nan 0.000 0.477 256 Q N 0.850 120.826 119.800 0.293 0.000 2.348 256 Q HA 0.684 5.006 4.340 -0.030 0.000 0.271 256 Q C -1.561 174.611 176.000 0.288 0.000 1.067 256 Q CA -1.009 54.900 55.803 0.178 0.000 0.839 256 Q CB 3.286 32.096 28.738 0.120 0.000 1.354 256 Q HN 0.648 nan 8.270 nan 0.000 0.447 257 I N 2.046 122.770 120.570 0.257 0.000 2.389 257 I HA 0.285 4.437 4.170 -0.030 0.000 0.288 257 I C -0.574 175.696 176.117 0.255 0.000 0.999 257 I CA -0.517 60.965 61.300 0.304 0.000 1.129 257 I CB 1.197 39.427 38.000 0.383 0.000 1.288 257 I HN 0.336 nan 8.210 nan 0.000 0.444 258 L N 6.102 127.441 121.223 0.194 0.000 2.436 258 L HA 0.271 4.593 4.340 -0.030 0.000 0.265 258 L C -0.260 176.732 176.870 0.203 0.000 1.168 258 L CA -0.401 54.532 54.840 0.155 0.000 0.815 258 L CB 0.862 42.982 42.059 0.102 0.000 1.109 258 L HN 0.472 nan 8.230 nan 0.000 0.462 259 L N 4.948 126.291 121.223 0.201 0.000 2.529 259 L HA 0.444 4.766 4.340 -0.030 0.000 0.246 259 L C -2.281 174.671 176.870 0.136 0.000 1.394 259 L CA -1.261 53.698 54.840 0.198 0.000 0.906 259 L CB 0.636 42.865 42.059 0.283 0.000 1.170 259 L HN 0.272 nan 8.230 nan 0.000 0.501 260 P HA 0.627 nan 4.420 nan 0.000 0.276 260 P C 0.107 177.451 177.300 0.073 0.000 1.261 260 P CA 0.287 63.431 63.100 0.074 0.000 0.800 260 P CB 1.330 33.068 31.700 0.063 0.000 1.066 261 G N 0.108 108.945 108.800 0.061 0.000 2.525 261 G HA2 0.129 4.071 3.960 -0.030 0.000 0.685 261 G HA3 0.129 4.071 3.960 -0.030 0.000 0.685 261 G C -1.475 173.462 174.900 0.061 0.000 1.290 261 G CA -0.340 44.799 45.100 0.065 0.000 0.915 261 G HN 0.877 nan 8.290 nan 0.000 0.548 262 E N -1.524 118.719 120.200 0.071 0.000 2.366 262 E HA 0.674 5.006 4.350 -0.030 0.000 0.278 262 E C -0.314 176.338 176.600 0.087 0.000 0.923 262 E CA -1.109 55.322 56.400 0.052 0.000 0.761 262 E CB 2.186 31.897 29.700 0.018 0.000 1.231 262 E HN 1.466 nan 8.360 nan 0.000 0.443 263 I N -1.666 118.942 120.570 0.063 0.000 2.693 263 I HA 0.525 4.677 4.170 -0.030 0.000 0.303 263 I C -0.440 175.712 176.117 0.058 0.000 1.025 263 I CA -1.077 60.297 61.300 0.122 0.000 1.086 263 I CB 1.884 39.947 38.000 0.105 0.000 1.268 263 I HN 0.482 nan 8.210 nan 0.000 0.440 264 H N 5.314 124.406 119.070 0.037 0.000 2.489 264 H HA 0.581 5.119 4.556 -0.030 0.000 0.322 264 H C -0.500 174.841 175.328 0.022 0.000 1.091 264 H CA -0.479 55.581 56.048 0.019 0.000 1.291 264 H CB 2.074 31.838 29.762 0.003 0.000 1.436 264 H HN 0.628 nan 8.280 nan 0.000 0.480 265 I N -0.341 120.277 120.570 0.079 0.000 2.797 265 I HA 0.569 4.721 4.170 -0.030 0.000 0.307 265 I C -0.671 175.463 176.117 0.028 0.000 1.033 265 I CA -1.084 60.263 61.300 0.079 0.000 1.071 265 I CB 2.355 40.431 38.000 0.127 0.000 1.255 265 I HN 0.287 nan 8.210 nan 0.000 0.445 266 K N 3.291 123.720 120.400 0.049 0.000 2.705 266 K HA 0.383 4.685 4.320 -0.030 0.000 0.238 266 K C -1.415 175.221 176.600 0.060 0.000 0.996 266 K CA -0.320 55.983 56.287 0.027 0.000 1.007 266 K CB 1.084 33.590 32.500 0.009 0.000 1.206 266 K HN 0.629 nan 8.250 nan 0.000 0.488 267 E N 1.398 121.676 120.200 0.131 0.000 2.256 267 E HA 0.475 4.807 4.350 -0.030 0.000 0.267 267 E C -0.881 175.727 176.600 0.013 0.000 0.892 267 E CA -0.851 55.615 56.400 0.109 0.000 0.775 267 E CB 2.242 32.069 29.700 0.212 0.000 1.207 267 E HN 0.434 nan 8.360 nan 0.000 0.420 268 S N -0.349 115.185 115.700 -0.277 0.000 2.599 268 S HA 0.926 5.378 4.470 -0.030 0.000 0.287 268 S C -0.229 173.663 174.600 -1.180 0.000 1.105 268 S CA -0.503 57.258 58.200 -0.732 0.000 0.899 268 S CB 2.235 65.189 63.200 -0.410 0.000 1.100 268 S HN 0.688 nan 8.310 nan 0.000 0.482 269 G N 0.783 108.489 108.800 -1.823 0.000 2.664 269 G HA2 0.663 4.605 3.960 -0.030 0.000 0.303 269 G HA3 0.663 4.605 3.960 -0.030 0.000 0.303 269 G C -2.042 172.327 174.900 -0.885 0.000 1.243 269 G CA -0.497 43.926 45.100 -1.128 0.000 0.826 269 G HN 0.547 nan 8.290 nan 0.000 0.498 270 K N 0.328 120.589 120.400 -0.231 0.000 2.550 270 K HA 0.383 4.685 4.320 -0.030 0.000 0.252 270 K C 0.080 176.830 176.600 0.251 0.000 0.943 270 K CA -0.699 55.606 56.287 0.030 0.000 0.806 270 K CB 2.659 35.145 32.500 -0.023 0.000 1.289 270 K HN 0.578 nan 8.250 nan 0.000 0.435 271 R N 0.000 120.674 120.500 0.290 0.000 2.786 271 R HA 0.000 4.322 4.340 -0.030 0.000 0.208 271 R CA 0.000 56.227 56.100 0.211 0.000 0.921 271 R CB 0.000 30.380 30.300 0.134 0.000 0.687 271 R HN 0.000 nan 8.270 nan 0.000 0.535