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 1dgm_1_A DATA FIRST_RESID 10 DATA SEQUENCE TGPMRVFAIG NPILDLVAEV PSSFLDEFFL KRGDATLATP EQMRIYSTLD DATA SEQUENCE QFNPTSLPGG SALNSVRVVQ KLLRKPGSAG YMGAIGDDPR GQVLKELCDK DATA SEQUENCE EGLATRFMVA PGQSTGVCAV LINEKERTLC THLGACGSFR LPEDWTTFAS DATA SEQUENCE GALIFYATAY TLTATPKNAF EVAGYAHGIP NAIFTLNLSA PFCVELYKDA DATA SEQUENCE MQSLLLHTNI LFGNEEEFAH LAKVHNLVXX XXXXXXTANK EHAVEVCTGA DATA SEQUENCE LRLLTAGQNT GATKLVVMTR GHNPVIAAEQ TADGTVVVHE VGVPVVAAEK DATA SEQUENCE IVDTNGAGDA FVGGFLYALS QGKTVKQCIM cGNACAQDVI QHVGFSLSFT DATA SEQUENCE SLPc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.695 174.700 -0.008 0.000 1.109 10 T CA 0.000 62.101 62.100 0.001 0.000 1.349 10 T CB 0.000 68.869 68.868 0.002 0.000 0.612 11 G N 4.004 112.800 108.800 -0.006 0.000 2.698 11 G HA2 -0.060 3.886 3.960 -0.023 0.000 0.233 11 G HA3 -0.060 3.886 3.960 -0.023 0.000 0.233 11 G C -2.596 172.302 174.900 -0.004 0.000 1.352 11 G CA -0.496 44.596 45.100 -0.013 0.000 0.879 11 G HN 0.784 nan 8.290 nan 0.000 0.567 12 P HA 0.332 nan 4.420 nan 0.000 0.271 12 P C 0.005 177.297 177.300 -0.013 0.000 1.218 12 P CA -0.299 62.792 63.100 -0.014 0.000 0.780 12 P CB 0.741 32.436 31.700 -0.009 0.000 0.901 13 M N 3.579 123.160 119.600 -0.032 0.000 2.184 13 M HA 0.046 4.512 4.480 -0.023 0.000 0.351 13 M C 1.004 177.296 176.300 -0.012 0.000 1.395 13 M CA -0.131 55.153 55.300 -0.026 0.000 1.117 13 M CB 0.532 33.090 32.600 -0.070 0.000 1.708 13 M HN 0.225 nan 8.290 nan 0.000 0.468 14 R N 3.339 123.842 120.500 0.005 0.000 2.175 14 R HA 0.280 4.606 4.340 -0.023 0.000 0.202 14 R C -0.256 176.031 176.300 -0.021 0.000 1.018 14 R CA 0.494 56.593 56.100 -0.003 0.000 1.029 14 R CB 0.152 30.460 30.300 0.013 0.000 0.959 14 R HN 0.530 nan 8.270 nan 0.000 0.480 15 V N 1.530 121.448 119.914 0.006 0.000 2.656 15 V HA 0.405 4.511 4.120 -0.023 0.000 0.307 15 V C -1.204 174.939 176.094 0.082 0.000 1.051 15 V CA -1.039 61.265 62.300 0.006 0.000 0.893 15 V CB 2.375 34.220 31.823 0.036 0.000 0.999 15 V HN 0.020 nan 8.190 nan 0.000 0.426 16 F N 3.595 123.478 119.950 -0.112 0.000 2.540 16 F HA 0.892 5.406 4.527 -0.020 0.000 0.317 16 F C -0.107 175.797 175.800 0.173 0.000 1.104 16 F CA -0.391 57.639 58.000 0.050 0.000 0.913 16 F CB 1.667 40.698 39.000 0.052 0.000 1.170 16 F HN 0.672 nan 8.300 nan 0.000 0.450 17 A N 6.371 128.796 122.820 -0.659 0.000 2.515 17 A HA 0.834 5.141 4.320 -0.023 0.000 0.296 17 A C -1.392 175.687 177.584 -0.842 0.000 1.094 17 A CA -0.746 51.040 52.037 -0.418 0.000 0.718 17 A CB 1.422 20.459 19.000 0.063 0.000 1.307 17 A HN 0.929 nan 8.150 nan 0.000 0.408 18 I N -1.193 119.042 120.570 -0.557 0.000 2.693 18 I HA 0.995 5.151 4.170 -0.023 0.000 0.303 18 I C 0.192 175.997 176.117 -0.520 0.000 1.025 18 I CA -0.713 60.194 61.300 -0.655 0.000 1.086 18 I CB 2.223 40.070 38.000 -0.254 0.000 1.268 18 I HN 1.003 nan 8.210 nan 0.000 0.440 19 G N 2.775 111.205 108.800 -0.617 0.000 2.489 19 G HA2 0.272 4.219 3.960 -0.023 0.000 0.305 19 G HA3 0.272 4.219 3.960 -0.023 0.000 0.305 19 G C -1.930 172.877 174.900 -0.155 0.000 1.311 19 G CA -0.826 44.153 45.100 -0.201 0.000 0.813 19 G HN 0.588 nan 8.290 nan 0.000 0.480 20 N N 2.377 121.069 118.700 -0.014 0.000 2.501 20 N HA 0.412 5.138 4.740 -0.023 0.000 0.245 20 N C -2.670 172.836 175.510 -0.007 0.000 0.974 20 N CA -0.991 52.027 53.050 -0.052 0.000 0.941 20 N CB 2.028 40.460 38.487 -0.091 0.000 1.122 20 N HN 0.289 nan 8.380 nan 0.000 0.507 21 P HA 0.281 nan 4.420 nan 0.000 0.276 21 P C -0.543 176.665 177.300 -0.154 0.000 1.235 21 P CA -0.199 62.874 63.100 -0.045 0.000 0.772 21 P CB 1.235 32.932 31.700 -0.004 0.000 0.871 22 I N 3.793 124.262 120.570 -0.168 0.000 2.582 22 I HA 0.280 4.436 4.170 -0.023 0.000 0.292 22 I C -0.029 175.991 176.117 -0.161 0.000 1.066 22 I CA -1.184 60.014 61.300 -0.171 0.000 1.053 22 I CB 1.913 39.821 38.000 -0.153 0.000 1.241 22 I HN 0.248 nan 8.210 nan 0.000 0.421 23 L N 5.848 126.976 121.223 -0.159 0.000 2.257 23 L HA 0.456 4.782 4.340 -0.023 0.000 0.290 23 L C -0.471 176.344 176.870 -0.091 0.000 1.044 23 L CA 0.176 54.941 54.840 -0.125 0.000 0.810 23 L CB 0.293 42.276 42.059 -0.127 0.000 1.193 23 L HN 0.346 nan 8.230 nan 0.000 0.425 24 D N 5.718 126.081 120.400 -0.062 0.000 2.264 24 D HA 0.388 5.014 4.640 -0.023 0.000 0.250 24 D C -0.582 175.707 176.300 -0.018 0.000 1.113 24 D CA 0.291 54.271 54.000 -0.033 0.000 0.871 24 D CB 1.577 42.367 40.800 -0.017 0.000 1.167 24 D HN 0.454 nan 8.370 nan 0.000 0.447 25 L N 2.243 123.462 121.223 -0.006 0.000 2.316 25 L HA 0.377 4.704 4.340 -0.023 0.000 0.280 25 L C -0.559 176.292 176.870 -0.032 0.000 1.006 25 L CA -0.926 53.910 54.840 -0.007 0.000 0.836 25 L CB 1.603 43.673 42.059 0.019 0.000 1.221 25 L HN -0.036 nan 8.230 nan 0.000 0.418 26 V N 2.609 122.503 119.914 -0.033 0.000 2.427 26 V HA 0.887 4.993 4.120 -0.023 0.000 0.286 26 V C 0.191 176.243 176.094 -0.071 0.000 1.034 26 V CA -0.347 61.922 62.300 -0.051 0.000 0.893 26 V CB 1.410 33.219 31.823 -0.023 0.000 0.982 26 V HN 0.870 nan 8.190 nan 0.000 0.452 27 A N 3.845 126.589 122.820 -0.126 0.000 2.594 27 A HA 0.661 4.967 4.320 -0.023 0.000 0.296 27 A C -0.932 176.540 177.584 -0.187 0.000 1.061 27 A CA -0.805 51.148 52.037 -0.140 0.000 0.689 27 A CB 1.183 20.066 19.000 -0.195 0.000 1.280 27 A HN 0.757 nan 8.150 nan 0.000 0.406 28 E N 0.539 120.679 120.200 -0.099 0.000 2.259 28 E HA 0.474 4.810 4.350 -0.023 0.000 0.281 28 E C -0.157 176.368 176.600 -0.125 0.000 1.027 28 E CA -0.529 55.818 56.400 -0.089 0.000 0.838 28 E CB 1.708 31.399 29.700 -0.016 0.000 1.066 28 E HN 0.871 nan 8.360 nan 0.000 0.401 29 V N 0.192 119.988 119.914 -0.196 0.000 2.962 29 V HA 0.639 4.745 4.120 -0.023 0.000 0.313 29 V C -2.624 173.455 176.094 -0.025 0.000 1.099 29 V CA -2.626 59.539 62.300 -0.226 0.000 0.971 29 V CB 1.737 33.087 31.823 -0.789 0.000 1.028 29 V HN 0.517 nan 8.190 nan 0.000 0.430 30 P HA 0.305 nan 4.420 nan 0.000 0.274 30 P C 0.661 178.036 177.300 0.125 0.000 1.246 30 P CA -0.108 63.059 63.100 0.112 0.000 0.795 30 P CB 1.404 33.192 31.700 0.145 0.000 1.006 31 S N 0.664 116.417 115.700 0.087 0.000 2.400 31 S HA -0.149 4.307 4.470 -0.023 0.000 0.232 31 S C 1.968 176.625 174.600 0.094 0.000 1.025 31 S CA 1.883 60.131 58.200 0.080 0.000 0.993 31 S CB -0.885 62.345 63.200 0.050 0.000 0.808 31 S HN 0.743 nan 8.310 nan 0.000 0.478 32 S N 1.055 116.811 115.700 0.093 0.000 2.419 32 S HA -0.124 4.333 4.470 -0.023 0.000 0.235 32 S C 1.584 176.226 174.600 0.070 0.000 1.019 32 S CA 0.841 59.075 58.200 0.056 0.000 0.982 32 S CB -0.705 62.526 63.200 0.052 0.000 0.789 32 S HN 0.495 nan 8.310 nan 0.000 0.490 33 F N 2.360 122.324 119.950 0.023 0.000 2.146 33 F HA 0.139 4.655 4.527 -0.019 0.000 0.298 33 F C 1.967 177.813 175.800 0.077 0.000 1.096 33 F CA 1.101 59.143 58.000 0.070 0.000 1.275 33 F CB -0.328 38.711 39.000 0.065 0.000 1.008 33 F HN 0.133 nan 8.300 nan 0.000 0.480 34 L N -0.209 121.196 121.223 0.304 0.000 2.046 34 L HA -0.225 4.102 4.340 -0.023 0.000 0.208 34 L C 2.103 178.987 176.870 0.023 0.000 1.077 34 L CA 1.430 56.382 54.840 0.187 0.000 0.747 34 L CB -0.867 41.271 42.059 0.131 0.000 0.896 34 L HN 0.098 nan 8.230 nan 0.000 0.432 35 D N -0.191 120.186 120.400 -0.038 0.000 2.144 35 D HA -0.208 4.419 4.640 -0.023 0.000 0.200 35 D C 2.009 178.068 176.300 -0.403 0.000 0.978 35 D CA 1.018 54.940 54.000 -0.130 0.000 0.833 35 D CB -0.038 40.716 40.800 -0.077 0.000 0.961 35 D HN 0.385 nan 8.370 nan 0.000 0.470 36 E N -0.429 119.475 120.200 -0.492 0.000 2.118 36 E HA -0.159 4.178 4.350 -0.023 0.000 0.195 36 E C 0.785 176.587 176.600 -1.330 0.000 0.992 36 E CA 0.754 56.632 56.400 -0.870 0.000 0.804 36 E CB -0.008 29.144 29.700 -0.914 0.000 0.741 36 E HN 0.203 nan 8.360 nan 0.000 0.458 37 F N -0.601 118.927 119.950 -0.703 0.000 2.639 37 F HA 0.202 4.718 4.527 -0.020 0.000 0.300 37 F C -0.367 175.226 175.800 -0.344 0.000 1.109 37 F CA -0.320 57.336 58.000 -0.573 0.000 1.335 37 F CB 0.099 38.857 39.000 -0.403 0.000 1.014 37 F HN -0.099 nan 8.300 nan 0.000 0.537 38 F N -0.470 119.485 119.950 0.008 0.000 3.067 38 F HA -0.271 4.242 4.527 -0.022 0.000 0.279 38 F C -0.087 175.736 175.800 0.038 0.000 0.945 38 F CA -0.312 57.694 58.000 0.010 0.000 0.948 38 F CB -2.388 36.610 39.000 -0.004 0.000 0.898 38 F HN -0.101 nan 8.300 nan 0.000 0.746 39 L N 0.399 121.705 121.223 0.138 0.000 2.325 39 L HA 0.401 4.727 4.340 -0.023 0.000 0.279 39 L C 0.581 177.504 176.870 0.089 0.000 1.054 39 L CA -0.714 54.194 54.840 0.114 0.000 0.804 39 L CB 1.728 43.849 42.059 0.104 0.000 1.200 39 L HN 0.120 nan 8.230 nan 0.000 0.436 40 K N 3.841 124.285 120.400 0.073 0.000 2.263 40 K HA 0.275 4.582 4.320 -0.023 0.000 0.272 40 K C -0.096 176.530 176.600 0.044 0.000 1.033 40 K CA -0.742 55.578 56.287 0.055 0.000 0.884 40 K CB 0.913 33.441 32.500 0.047 0.000 1.107 40 K HN 0.472 nan 8.250 nan 0.000 0.460 41 R N 2.839 123.363 120.500 0.040 0.000 2.523 41 R HA -0.097 4.229 4.340 -0.023 0.000 0.281 41 R C 0.750 177.064 176.300 0.024 0.000 0.969 41 R CA 2.067 58.185 56.100 0.030 0.000 1.093 41 R CB -0.057 30.259 30.300 0.027 0.000 0.917 41 R HN 1.013 nan 8.270 nan 0.000 0.408 42 G N 2.696 111.507 108.800 0.018 0.000 2.241 42 G HA2 -0.245 3.701 3.960 -0.023 0.000 0.244 42 G HA3 -0.245 3.701 3.960 -0.023 0.000 0.244 42 G C -0.279 174.631 174.900 0.017 0.000 0.998 42 G CA 0.266 45.376 45.100 0.016 0.000 0.621 42 G HN 0.659 nan 8.290 nan 0.000 0.519 43 D N 0.850 121.262 120.400 0.021 0.000 2.348 43 D HA 0.680 5.307 4.640 -0.023 0.000 0.249 43 D C 0.427 176.739 176.300 0.020 0.000 1.110 43 D CA 0.860 54.873 54.000 0.021 0.000 0.967 43 D CB 1.454 42.270 40.800 0.026 0.000 1.139 43 D HN 0.861 nan 8.370 nan 0.000 0.466 44 A N 0.682 123.513 122.820 0.018 0.000 2.332 44 A HA 0.648 4.954 4.320 -0.023 0.000 0.300 44 A C -0.123 177.471 177.584 0.017 0.000 1.153 44 A CA -0.540 51.507 52.037 0.017 0.000 0.764 44 A CB 0.886 19.894 19.000 0.013 0.000 1.174 44 A HN 0.531 nan 8.150 nan 0.000 0.467 45 T N -0.308 114.260 114.554 0.023 0.000 2.778 45 T HA 0.750 5.086 4.350 -0.023 0.000 0.293 45 T C -0.552 174.170 174.700 0.036 0.000 1.144 45 T CA -0.811 61.304 62.100 0.026 0.000 1.010 45 T CB 0.757 69.645 68.868 0.034 0.000 1.325 45 T HN 0.442 nan 8.240 nan 0.000 0.515 46 L N 1.213 122.459 121.223 0.039 0.000 2.325 46 L HA 0.679 5.005 4.340 -0.023 0.000 0.279 46 L C 0.886 177.812 176.870 0.094 0.000 1.054 46 L CA -1.350 53.527 54.840 0.060 0.000 0.804 46 L CB 1.273 43.355 42.059 0.040 0.000 1.200 46 L HN 1.027 nan 8.230 nan 0.000 0.436 47 A N 1.706 124.617 122.820 0.153 0.000 2.511 47 A HA 0.390 4.697 4.320 -0.023 0.000 0.242 47 A C 0.516 178.176 177.584 0.127 0.000 1.069 47 A CA -0.150 51.980 52.037 0.155 0.000 0.763 47 A CB -0.046 19.103 19.000 0.247 0.000 1.001 47 A HN 0.769 nan 8.150 nan 0.000 0.498 48 T N 0.772 115.384 114.554 0.097 0.000 2.847 48 T HA 0.476 4.813 4.350 -0.023 0.000 0.279 48 T C -1.831 172.914 174.700 0.076 0.000 0.984 48 T CA -1.445 60.703 62.100 0.080 0.000 0.988 48 T CB 0.708 69.618 68.868 0.070 0.000 1.040 48 T HN 0.301 nan 8.240 nan 0.000 0.528 49 P HA -0.138 nan 4.420 nan 0.000 0.216 49 P C 1.443 178.777 177.300 0.057 0.000 1.157 49 P CA 1.363 64.491 63.100 0.047 0.000 0.880 49 P CB 0.042 31.763 31.700 0.035 0.000 0.791 50 E N -0.624 119.626 120.200 0.083 0.000 2.106 50 E HA -0.197 4.139 4.350 -0.023 0.000 0.192 50 E C 2.039 178.730 176.600 0.152 0.000 0.984 50 E CA 0.827 57.300 56.400 0.120 0.000 0.806 50 E CB -0.402 29.403 29.700 0.175 0.000 0.750 50 E HN 0.447 nan 8.360 nan 0.000 0.458 51 Q N -0.187 119.699 119.800 0.142 0.000 2.437 51 Q HA -0.060 4.267 4.340 -0.023 0.000 0.210 51 Q C 1.886 177.824 176.000 -0.104 0.000 0.972 51 Q CA 0.478 56.326 55.803 0.076 0.000 0.903 51 Q CB 0.088 28.857 28.738 0.052 0.000 0.967 51 Q HN 0.261 nan 8.270 nan 0.000 0.486 52 M N -0.130 119.460 119.600 -0.016 0.000 2.279 52 M HA -0.148 4.319 4.480 -0.023 0.000 0.264 52 M C 1.511 177.787 176.300 -0.041 0.000 1.062 52 M CA 1.554 56.847 55.300 -0.010 0.000 1.099 52 M CB -0.525 32.063 32.600 -0.020 0.000 1.394 52 M HN 0.172 nan 8.290 nan 0.000 0.426 53 R N -0.378 120.107 120.500 -0.024 0.000 2.316 53 R HA 0.049 4.376 4.340 -0.023 0.000 0.202 53 R C 2.090 178.309 176.300 -0.134 0.000 1.029 53 R CA 0.390 56.497 56.100 0.012 0.000 1.018 53 R CB -0.358 30.014 30.300 0.121 0.000 0.888 53 R HN 0.334 nan 8.270 nan 0.000 0.471 54 I N 0.301 120.546 120.570 -0.541 0.000 2.286 54 I HA -0.314 3.842 4.170 -0.023 0.000 0.248 54 I C 1.316 177.078 176.117 -0.591 0.000 1.115 54 I CA 1.439 62.120 61.300 -1.031 0.000 1.392 54 I CB 0.076 37.216 38.000 -1.432 0.000 1.065 54 I HN 0.086 nan 8.210 nan 0.000 0.418 55 Y N 0.896 121.104 120.300 -0.154 0.000 2.114 55 Y HA -0.267 4.269 4.550 -0.024 0.000 0.284 55 Y C 3.073 178.959 175.900 -0.022 0.000 1.143 55 Y CA 1.567 59.620 58.100 -0.079 0.000 1.135 55 Y CB -1.381 37.038 38.460 -0.068 0.000 0.980 55 Y HN 0.308 nan 8.280 nan 0.000 0.499 56 S N -1.585 114.188 115.700 0.121 0.000 2.423 56 S HA -0.146 4.311 4.470 -0.023 0.000 0.231 56 S C 1.847 176.514 174.600 0.112 0.000 1.014 56 S CA 1.454 59.715 58.200 0.102 0.000 0.965 56 S CB -1.020 62.230 63.200 0.082 0.000 0.785 56 S HN 0.434 nan 8.310 nan 0.000 0.495 57 T N 2.519 117.137 114.554 0.106 0.000 2.857 57 T HA 0.115 4.452 4.350 -0.023 0.000 0.266 57 T C 1.596 176.483 174.700 0.312 0.000 1.048 57 T CA 1.123 63.345 62.100 0.203 0.000 1.139 57 T CB -0.460 68.539 68.868 0.219 0.000 0.874 57 T HN 0.266 nan 8.240 nan 0.000 0.455 58 L N 1.683 123.019 121.223 0.189 0.000 2.141 58 L HA -0.018 4.308 4.340 -0.023 0.000 0.209 58 L C 1.710 178.700 176.870 0.200 0.000 1.094 58 L CA 1.598 56.513 54.840 0.125 0.000 0.763 58 L CB -0.684 41.340 42.059 -0.058 0.000 0.908 58 L HN 0.081 nan 8.230 nan 0.000 0.437 59 D N -0.576 119.919 120.400 0.158 0.000 2.228 59 D HA -0.195 4.431 4.640 -0.023 0.000 0.203 59 D C 1.880 178.269 176.300 0.148 0.000 0.988 59 D CA 0.887 54.964 54.000 0.128 0.000 0.864 59 D CB 0.012 40.870 40.800 0.096 0.000 0.928 59 D HN 0.463 nan 8.370 nan 0.000 0.469 60 Q N -0.662 119.258 119.800 0.201 0.000 2.436 60 Q HA -0.023 4.304 4.340 -0.023 0.000 0.209 60 Q C 1.479 177.532 176.000 0.088 0.000 0.965 60 Q CA 0.307 56.188 55.803 0.130 0.000 0.910 60 Q CB -0.285 28.519 28.738 0.110 0.000 0.980 60 Q HN 0.390 nan 8.270 nan 0.000 0.491 61 F N 1.270 121.224 119.950 0.007 0.000 2.797 61 F HA 0.103 4.615 4.527 -0.026 0.000 0.302 61 F C 0.227 176.012 175.800 -0.025 0.000 1.130 61 F CA -0.185 57.801 58.000 -0.022 0.000 1.387 61 F CB 0.058 39.013 39.000 -0.075 0.000 1.107 61 F HN 0.058 nan 8.300 nan 0.000 0.577 62 N N 0.459 119.243 118.700 0.140 0.000 2.708 62 N HA -0.136 4.590 4.740 -0.023 0.000 0.255 62 N C -2.516 173.039 175.510 0.075 0.000 1.046 62 N CA 0.459 53.555 53.050 0.077 0.000 0.715 62 N CB -1.428 37.084 38.487 0.041 0.000 0.895 62 N HN 0.213 nan 8.380 nan 0.000 0.545 63 P HA 0.116 nan 4.420 nan 0.000 0.274 63 P C -0.106 177.205 177.300 0.019 0.000 1.237 63 P CA 0.045 63.165 63.100 0.034 0.000 0.793 63 P CB 0.678 32.383 31.700 0.009 0.000 0.977 64 T N 1.473 116.030 114.554 0.007 0.000 2.779 64 T HA 0.205 4.542 4.350 -0.023 0.000 0.296 64 T C 0.336 175.037 174.700 0.002 0.000 0.938 64 T CA 0.219 62.322 62.100 0.005 0.000 1.119 64 T CB -0.175 68.695 68.868 0.003 0.000 0.891 64 T HN 0.244 nan 8.240 nan 0.000 0.526 65 S N 3.990 119.691 115.700 0.003 0.000 2.457 65 S HA 0.610 5.066 4.470 -0.023 0.000 0.289 65 S C -0.371 174.227 174.600 -0.004 0.000 1.163 65 S CA -0.745 57.452 58.200 -0.004 0.000 1.078 65 S CB 0.314 63.511 63.200 -0.005 0.000 0.987 65 S HN 0.465 nan 8.310 nan 0.000 0.482 66 L N 3.927 125.146 121.223 -0.007 0.000 2.422 66 L HA 0.515 4.841 4.340 -0.023 0.000 0.264 66 L C -2.686 174.171 176.870 -0.022 0.000 0.984 66 L CA -2.606 52.234 54.840 0.001 0.000 0.819 66 L CB 2.322 44.399 42.059 0.029 0.000 1.330 66 L HN 0.342 nan 8.230 nan 0.000 0.410 67 P HA 0.251 nan 4.420 nan 0.000 0.269 67 P C -0.462 176.786 177.300 -0.087 0.000 1.209 67 P CA -0.057 62.998 63.100 -0.074 0.000 0.776 67 P CB 0.963 32.619 31.700 -0.073 0.000 0.876 68 G N -0.254 108.466 108.800 -0.134 0.000 2.827 68 G HA2 0.702 4.649 3.960 -0.023 0.000 0.296 68 G HA3 0.702 4.649 3.960 -0.023 0.000 0.296 68 G C -0.773 174.015 174.900 -0.185 0.000 1.362 68 G CA -0.600 44.412 45.100 -0.147 0.000 0.809 68 G HN 0.762 nan 8.290 nan 0.000 0.522 69 G N -1.440 107.254 108.800 -0.177 0.000 2.911 69 G HA2 0.288 4.234 3.960 -0.023 0.000 0.686 69 G HA3 0.288 4.234 3.960 -0.023 0.000 0.686 69 G C 0.752 175.558 174.900 -0.157 0.000 1.136 69 G CA 0.562 45.568 45.100 -0.155 0.000 0.764 69 G HN 1.707 nan 8.290 nan 0.000 0.626 70 S N 1.018 116.672 115.700 -0.077 0.000 2.365 70 S HA -0.087 4.369 4.470 -0.023 0.000 0.221 70 S C 2.966 177.564 174.600 -0.003 0.000 1.037 70 S CA 2.954 61.146 58.200 -0.012 0.000 1.060 70 S CB -0.474 62.846 63.200 0.199 0.000 0.974 70 S HN 2.201 nan 8.310 nan 0.000 0.427 71 A N 0.948 123.837 122.820 0.115 0.000 1.933 71 A HA -0.022 4.284 4.320 -0.023 0.000 0.218 71 A C 2.175 179.842 177.584 0.138 0.000 1.175 71 A CA 1.711 53.890 52.037 0.236 0.000 0.628 71 A CB -0.850 18.298 19.000 0.248 0.000 0.814 71 A HN 0.569 nan 8.150 nan 0.000 0.444 72 L N 0.348 121.541 121.223 -0.050 0.000 2.093 72 L HA -0.124 4.202 4.340 -0.023 0.000 0.208 72 L C 1.829 178.500 176.870 -0.332 0.000 1.085 72 L CA 1.965 56.554 54.840 -0.418 0.000 0.755 72 L CB -0.807 40.886 42.059 -0.611 0.000 0.904 72 L HN 0.322 nan 8.230 nan 0.000 0.435 73 N N -0.803 117.639 118.700 -0.430 0.000 2.120 73 N HA -0.138 4.588 4.740 -0.023 0.000 0.188 73 N C 1.901 177.109 175.510 -0.503 0.000 1.024 73 N CA 1.550 54.101 53.050 -0.831 0.000 0.852 73 N CB -0.382 37.112 38.487 -1.655 0.000 1.003 73 N HN 0.315 nan 8.380 nan 0.000 0.424 74 S N 0.561 116.087 115.700 -0.291 0.000 2.368 74 S HA -0.100 4.357 4.470 -0.023 0.000 0.225 74 S C 2.223 176.774 174.600 -0.081 0.000 1.030 74 S CA 1.404 59.519 58.200 -0.141 0.000 0.999 74 S CB -0.346 62.758 63.200 -0.161 0.000 0.844 74 S HN 0.380 nan 8.310 nan 0.000 0.459 75 V N 0.452 120.338 119.914 -0.046 0.000 2.809 75 V HA 0.023 4.129 4.120 -0.023 0.000 0.256 75 V C 1.965 178.055 176.094 -0.007 0.000 1.080 75 V CA 1.163 63.461 62.300 -0.003 0.000 1.102 75 V CB -0.785 31.076 31.823 0.064 0.000 0.705 75 V HN 0.264 nan 8.190 nan 0.000 0.475 76 R N 0.253 120.734 120.500 -0.031 0.000 2.115 76 R HA 0.007 4.333 4.340 -0.023 0.000 0.230 76 R C 2.319 178.640 176.300 0.035 0.000 1.111 76 R CA 1.411 57.514 56.100 0.005 0.000 0.976 76 R CB -0.511 29.801 30.300 0.020 0.000 0.870 76 R HN 0.500 nan 8.270 nan 0.000 0.445 77 V N 0.310 120.271 119.914 0.077 0.000 2.307 77 V HA -0.207 3.900 4.120 -0.023 0.000 0.245 77 V C 2.284 178.365 176.094 -0.022 0.000 1.045 77 V CA 1.511 63.839 62.300 0.045 0.000 1.024 77 V CB -0.234 31.647 31.823 0.097 0.000 0.651 77 V HN 0.113 nan 8.190 nan 0.000 0.449 78 V N -0.091 119.826 119.914 0.006 0.000 2.287 78 V HA -0.333 3.774 4.120 -0.023 0.000 0.248 78 V C 2.516 178.633 176.094 0.039 0.000 1.053 78 V CA 2.421 64.746 62.300 0.042 0.000 1.027 78 V CB -0.710 31.145 31.823 0.054 0.000 0.646 78 V HN 0.591 nan 8.190 nan 0.000 0.447 79 Q N 0.565 120.386 119.800 0.035 0.000 2.084 79 Q HA -0.234 4.093 4.340 -0.023 0.000 0.202 79 Q C 2.063 178.095 176.000 0.054 0.000 0.978 79 Q CA 2.059 57.894 55.803 0.054 0.000 0.844 79 Q CB -0.388 28.382 28.738 0.053 0.000 0.898 79 Q HN 0.510 nan 8.270 nan 0.000 0.426 80 K N -0.237 120.156 120.400 -0.010 0.000 2.002 80 K HA -0.045 4.261 4.320 -0.023 0.000 0.209 80 K C 1.925 178.507 176.600 -0.031 0.000 1.048 80 K CA 1.537 57.790 56.287 -0.055 0.000 0.930 80 K CB -0.440 31.938 32.500 -0.202 0.000 0.714 80 K HN 0.336 nan 8.250 nan 0.000 0.438 81 L N 0.110 121.214 121.223 -0.198 0.000 2.141 81 L HA -0.086 4.240 4.340 -0.023 0.000 0.209 81 L C 2.114 178.795 176.870 -0.315 0.000 1.094 81 L CA 0.766 55.313 54.840 -0.488 0.000 0.763 81 L CB -0.272 41.094 42.059 -1.154 0.000 0.908 81 L HN 0.161 nan 8.230 nan 0.000 0.437 82 L N -1.185 120.021 121.223 -0.028 0.000 2.395 82 L HA -0.087 4.239 4.340 -0.023 0.000 0.218 82 L C 1.784 178.713 176.870 0.098 0.000 1.130 82 L CA 0.219 55.150 54.840 0.152 0.000 0.826 82 L CB -0.135 42.026 42.059 0.170 0.000 0.941 82 L HN 0.250 nan 8.230 nan 0.000 0.451 83 R N -0.481 120.076 120.500 0.096 0.000 1.247 83 R HA -0.244 4.083 4.340 -0.023 0.000 0.031 83 R C 0.308 176.641 176.300 0.054 0.000 0.958 83 R CA 1.932 58.090 56.100 0.097 0.000 1.979 83 R CB -1.217 29.100 30.300 0.028 0.000 0.185 83 R HN 0.212 nan 8.270 nan 0.000 0.728 84 K N 2.401 122.822 120.400 0.035 0.000 2.484 84 K HA 0.091 4.397 4.320 -0.023 0.000 0.280 84 K C -2.342 174.280 176.600 0.036 0.000 1.013 84 K CA -0.884 55.414 56.287 0.019 0.000 1.029 84 K CB 0.188 32.699 32.500 0.019 0.000 0.902 84 K HN 0.089 nan 8.250 nan 0.000 0.481 85 P HA -0.086 nan 4.420 nan 0.000 0.265 85 P C 0.444 177.765 177.300 0.035 0.000 1.193 85 P CA 0.808 63.932 63.100 0.041 0.000 0.765 85 P CB 0.558 32.276 31.700 0.029 0.000 0.823 86 G N 2.109 110.936 108.800 0.045 0.000 2.160 86 G HA2 -0.284 3.662 3.960 -0.023 0.000 0.251 86 G HA3 -0.284 3.662 3.960 -0.023 0.000 0.251 86 G C 1.118 176.030 174.900 0.021 0.000 1.008 86 G CA 0.420 45.538 45.100 0.029 0.000 0.724 86 G HN 0.462 nan 8.290 nan 0.000 0.514 87 S N -0.654 115.071 115.700 0.042 0.000 2.461 87 S HA 0.502 4.959 4.470 -0.023 0.000 0.228 87 S C 1.221 175.852 174.600 0.052 0.000 1.005 87 S CA 1.183 59.410 58.200 0.045 0.000 0.942 87 S CB 0.253 63.493 63.200 0.065 0.000 0.776 87 S HN 1.706 nan 8.310 nan 0.000 0.514 88 A N 0.555 123.414 122.820 0.065 0.000 2.414 88 A HA 0.758 5.064 4.320 -0.023 0.000 0.306 88 A C -0.047 177.612 177.584 0.126 0.000 1.054 88 A CA -0.465 51.623 52.037 0.086 0.000 0.724 88 A CB 1.444 20.492 19.000 0.080 0.000 1.267 88 A HN 0.287 nan 8.150 nan 0.000 0.418 89 G N -0.552 108.364 108.800 0.194 0.000 2.473 89 G HA2 0.619 4.565 3.960 -0.023 0.000 0.321 89 G HA3 0.619 4.565 3.960 -0.023 0.000 0.321 89 G C -1.619 173.466 174.900 0.307 0.000 1.200 89 G CA -0.520 44.802 45.100 0.369 0.000 0.963 89 G HN 1.114 nan 8.290 nan 0.000 0.483 90 Y N 0.231 120.617 120.300 0.144 0.000 2.519 90 Y HA 0.686 5.230 4.550 -0.010 0.000 0.336 90 Y C -1.011 174.703 175.900 -0.311 0.000 1.089 90 Y CA -1.095 56.877 58.100 -0.213 0.000 1.025 90 Y CB 2.044 40.405 38.460 -0.165 0.000 1.318 90 Y HN 0.535 nan 8.280 nan 0.000 0.452 91 M N 4.462 123.528 119.600 -0.891 0.000 2.457 91 M HA 0.782 5.248 4.480 -0.023 0.000 0.300 91 M C -0.431 175.195 176.300 -1.123 0.000 1.141 91 M CA -0.636 54.266 55.300 -0.663 0.000 0.901 91 M CB 2.626 35.136 32.600 -0.149 0.000 1.687 91 M HN 0.914 nan 8.290 nan 0.000 0.449 92 G N 0.977 109.276 108.800 -0.834 0.000 2.495 92 G HA2 0.742 4.688 3.960 -0.023 0.000 0.294 92 G HA3 0.742 4.688 3.960 -0.023 0.000 0.294 92 G C -2.353 172.315 174.900 -0.387 0.000 1.397 92 G CA -0.602 43.858 45.100 -1.065 0.000 0.790 92 G HN 0.842 nan 8.290 nan 0.000 0.486 93 A N -0.258 122.426 122.820 -0.227 0.000 2.317 93 A HA 0.880 5.186 4.320 -0.023 0.000 0.327 93 A C 0.039 177.607 177.584 -0.028 0.000 1.178 93 A CA -0.548 51.526 52.037 0.062 0.000 0.817 93 A CB 0.467 19.579 19.000 0.186 0.000 1.189 93 A HN 1.643 nan 8.150 nan 0.000 0.489 94 I N -0.756 119.793 120.570 -0.035 0.000 3.239 94 I HA 0.934 5.091 4.170 -0.023 0.000 0.314 94 I C 0.399 176.479 176.117 -0.061 0.000 1.126 94 I CA -1.204 60.014 61.300 -0.137 0.000 0.973 94 I CB 1.879 39.696 38.000 -0.305 0.000 1.252 94 I HN 0.624 nan 8.210 nan 0.000 0.463 95 G N 0.542 109.297 108.800 -0.074 0.000 2.535 95 G HA2 0.343 4.290 3.960 -0.023 0.000 0.303 95 G HA3 0.343 4.290 3.960 -0.023 0.000 0.303 95 G C -0.436 174.449 174.900 -0.025 0.000 1.237 95 G CA -0.168 44.912 45.100 -0.033 0.000 0.986 95 G HN 0.867 nan 8.290 nan 0.000 0.494 96 D N -0.532 119.864 120.400 -0.006 0.000 2.587 96 D HA 0.080 4.707 4.640 -0.023 0.000 0.233 96 D C -0.317 175.982 176.300 -0.003 0.000 1.213 96 D CA -0.447 53.554 54.000 0.001 0.000 0.827 96 D CB -0.062 40.746 40.800 0.013 0.000 1.006 96 D HN 0.319 nan 8.370 nan 0.000 0.490 97 D N -0.807 119.584 120.400 -0.015 0.000 2.440 97 D HA 0.254 4.880 4.640 -0.023 0.000 0.258 97 D C -1.746 174.541 176.300 -0.021 0.000 1.092 97 D CA -1.943 52.048 54.000 -0.015 0.000 1.016 97 D CB 0.457 41.246 40.800 -0.019 0.000 1.141 97 D HN -0.230 nan 8.370 nan 0.000 0.552 98 P HA -0.055 nan 4.420 nan 0.000 0.215 98 P C 1.345 178.628 177.300 -0.029 0.000 1.153 98 P CA 1.248 64.340 63.100 -0.013 0.000 0.853 98 P CB 0.186 31.884 31.700 -0.003 0.000 0.788 99 R N -0.857 119.617 120.500 -0.043 0.000 2.127 99 R HA -0.063 4.264 4.340 -0.023 0.000 0.238 99 R C 2.448 178.688 176.300 -0.101 0.000 1.134 99 R CA 1.554 57.613 56.100 -0.068 0.000 0.975 99 R CB -1.378 28.871 30.300 -0.086 0.000 0.865 99 R HN 0.268 nan 8.270 nan 0.000 0.447 100 G N 0.794 109.532 108.800 -0.105 0.000 2.418 100 G HA2 -0.326 3.621 3.960 -0.023 0.000 0.217 100 G HA3 -0.326 3.621 3.960 -0.023 0.000 0.217 100 G C 1.416 176.246 174.900 -0.117 0.000 1.158 100 G CA 0.566 45.576 45.100 -0.150 0.000 0.771 100 G HN 0.246 nan 8.290 nan 0.000 0.545 101 Q N 0.084 119.852 119.800 -0.053 0.000 2.172 101 Q HA 0.037 4.364 4.340 -0.023 0.000 0.200 101 Q C 2.576 178.567 176.000 -0.015 0.000 0.964 101 Q CA 1.043 56.838 55.803 -0.015 0.000 0.855 101 Q CB -0.349 28.391 28.738 0.003 0.000 0.918 101 Q HN 0.264 nan 8.270 nan 0.000 0.444 102 V N 0.446 120.341 119.914 -0.032 0.000 2.343 102 V HA -0.215 3.891 4.120 -0.023 0.000 0.247 102 V C 2.159 178.231 176.094 -0.036 0.000 1.051 102 V CA 1.563 63.848 62.300 -0.025 0.000 1.036 102 V CB -0.632 31.174 31.823 -0.029 0.000 0.654 102 V HN 0.393 nan 8.190 nan 0.000 0.451 103 L N 0.552 121.723 121.223 -0.086 0.000 2.017 103 L HA -0.140 4.187 4.340 -0.023 0.000 0.208 103 L C 2.402 179.250 176.870 -0.037 0.000 1.073 103 L CA 2.276 57.044 54.840 -0.119 0.000 0.745 103 L CB -0.829 41.072 42.059 -0.264 0.000 0.894 103 L HN 0.279 nan 8.230 nan 0.000 0.432 104 K N 0.199 120.595 120.400 -0.006 0.000 2.032 104 K HA -0.192 4.115 4.320 -0.023 0.000 0.209 104 K C 1.919 178.606 176.600 0.145 0.000 1.048 104 K CA 2.039 58.449 56.287 0.205 0.000 0.927 104 K CB -0.303 32.322 32.500 0.208 0.000 0.712 104 K HN 0.549 nan 8.250 nan 0.000 0.441 105 E N 0.192 120.439 120.200 0.077 0.000 2.077 105 E HA -0.176 4.161 4.350 -0.023 0.000 0.193 105 E C 2.094 178.728 176.600 0.057 0.000 0.989 105 E CA 1.370 57.808 56.400 0.063 0.000 0.800 105 E CB -0.199 29.526 29.700 0.040 0.000 0.746 105 E HN 0.277 nan 8.360 nan 0.000 0.452 106 L N 0.426 121.675 121.223 0.042 0.000 2.046 106 L HA -0.215 4.111 4.340 -0.023 0.000 0.208 106 L C 2.615 179.513 176.870 0.048 0.000 1.077 106 L CA 0.809 55.669 54.840 0.033 0.000 0.747 106 L CB -0.397 41.669 42.059 0.010 0.000 0.896 106 L HN 0.309 nan 8.230 nan 0.000 0.432 107 C N -0.319 119.025 119.300 0.074 0.000 2.440 107 C HA -0.139 4.307 4.460 -0.023 0.000 0.278 107 C C 2.413 177.452 174.990 0.083 0.000 1.295 107 C CA 0.409 59.477 59.018 0.083 0.000 1.738 107 C CB -0.755 27.075 27.740 0.150 0.000 1.987 107 C HN 0.540 nan 8.230 nan 0.000 0.492 108 D N 0.880 121.336 120.400 0.093 0.000 2.144 108 D HA -0.101 4.525 4.640 -0.023 0.000 0.199 108 D C 2.224 178.568 176.300 0.072 0.000 0.984 108 D CA 1.024 55.073 54.000 0.083 0.000 0.834 108 D CB -0.388 40.461 40.800 0.082 0.000 0.955 108 D HN 0.439 nan 8.370 nan 0.000 0.465 109 K N 0.768 121.208 120.400 0.066 0.000 2.147 109 K HA -0.106 4.201 4.320 -0.023 0.000 0.205 109 K C 1.794 178.443 176.600 0.082 0.000 1.049 109 K CA 0.680 57.005 56.287 0.064 0.000 0.936 109 K CB -0.138 32.394 32.500 0.053 0.000 0.722 109 K HN 0.357 nan 8.250 nan 0.000 0.446 110 E N -0.556 119.691 120.200 0.078 0.000 2.481 110 E HA -0.004 4.333 4.350 -0.023 0.000 0.195 110 E C 0.701 177.371 176.600 0.118 0.000 1.047 110 E CA 0.330 56.786 56.400 0.094 0.000 0.867 110 E CB 0.188 29.916 29.700 0.047 0.000 0.858 110 E HN 0.484 nan 8.360 nan 0.000 0.513 111 G N 1.551 110.409 108.800 0.096 0.000 2.159 111 G HA2 -0.277 3.669 3.960 -0.023 0.000 0.256 111 G HA3 -0.277 3.669 3.960 -0.023 0.000 0.256 111 G C -0.002 174.948 174.900 0.082 0.000 0.977 111 G CA 0.206 45.360 45.100 0.090 0.000 0.652 111 G HN 0.214 nan 8.290 nan 0.000 0.531 112 L N 1.389 122.659 121.223 0.078 0.000 2.397 112 L HA 0.744 5.071 4.340 -0.023 0.000 0.271 112 L C 0.775 177.705 176.870 0.101 0.000 1.148 112 L CA 0.301 55.188 54.840 0.077 0.000 0.825 112 L CB 0.956 43.045 42.059 0.049 0.000 1.117 112 L HN 0.740 nan 8.230 nan 0.000 0.456 113 A N 3.268 126.171 122.820 0.137 0.000 2.320 113 A HA 0.653 4.959 4.320 -0.023 0.000 0.287 113 A C -0.121 177.680 177.584 0.361 0.000 1.181 113 A CA 0.178 52.349 52.037 0.223 0.000 0.831 113 A CB -0.057 19.022 19.000 0.132 0.000 1.102 113 A HN 0.808 nan 8.150 nan 0.000 0.513 114 T N -0.012 114.683 114.554 0.235 0.000 2.903 114 T HA 0.725 5.062 4.350 -0.023 0.000 0.299 114 T C -0.668 173.787 174.700 -0.410 0.000 1.093 114 T CA -0.835 61.176 62.100 -0.147 0.000 1.002 114 T CB 1.609 70.148 68.868 -0.548 0.000 1.127 114 T HN 0.715 nan 8.240 nan 0.000 0.488 115 R N 1.842 121.884 120.500 -0.762 0.000 2.545 115 R HA 0.487 4.814 4.340 -0.023 0.000 0.289 115 R C -1.734 174.296 176.300 -0.451 0.000 1.327 115 R CA -0.699 55.035 56.100 -0.611 0.000 1.040 115 R CB 0.495 30.288 30.300 -0.844 0.000 1.176 115 R HN 0.571 nan 8.270 nan 0.000 0.518 116 F N 3.996 123.917 119.950 -0.048 0.000 2.411 116 F HA 0.334 4.842 4.527 -0.031 0.000 0.350 116 F C 0.904 176.716 175.800 0.020 0.000 1.114 116 F CA -0.700 57.287 58.000 -0.022 0.000 1.135 116 F CB 1.437 40.432 39.000 -0.008 0.000 1.120 116 F HN 0.278 nan 8.300 nan 0.000 0.495 117 M N 4.696 124.455 119.600 0.266 0.000 2.188 117 M HA 0.328 4.794 4.480 -0.023 0.000 0.354 117 M C -1.290 175.113 176.300 0.172 0.000 1.342 117 M CA -0.201 55.231 55.300 0.220 0.000 1.117 117 M CB 0.497 33.286 32.600 0.316 0.000 1.670 117 M HN 0.303 nan 8.290 nan 0.000 0.466 118 V N 5.495 125.481 119.914 0.119 0.000 2.432 118 V HA 0.463 4.569 4.120 -0.023 0.000 0.275 118 V C 0.271 176.401 176.094 0.061 0.000 1.043 118 V CA -0.628 61.719 62.300 0.079 0.000 0.925 118 V CB 1.027 32.888 31.823 0.064 0.000 0.985 118 V HN 0.922 nan 8.190 nan 0.000 0.466 119 A N 7.766 130.614 122.820 0.046 0.000 2.412 119 A HA 0.700 5.006 4.320 -0.023 0.000 0.334 119 A C -2.517 175.083 177.584 0.026 0.000 1.419 119 A CA -1.678 50.382 52.037 0.037 0.000 0.930 119 A CB 0.124 19.145 19.000 0.036 0.000 1.149 119 A HN 0.647 nan 8.150 nan 0.000 0.515 120 P HA 0.202 nan 4.420 nan 0.000 0.262 120 P C 1.203 178.515 177.300 0.020 0.000 1.182 120 P CA 1.991 65.103 63.100 0.021 0.000 0.761 120 P CB 0.714 32.427 31.700 0.021 0.000 0.795 121 G N 1.590 110.401 108.800 0.018 0.000 2.179 121 G HA2 -0.244 3.702 3.960 -0.023 0.000 0.260 121 G HA3 -0.244 3.702 3.960 -0.023 0.000 0.260 121 G C 0.027 174.941 174.900 0.024 0.000 0.977 121 G CA -0.179 44.932 45.100 0.019 0.000 0.641 121 G HN 0.584 nan 8.290 nan 0.000 0.533 122 Q N 0.123 119.937 119.800 0.023 0.000 2.248 122 Q HA 0.666 4.993 4.340 -0.023 0.000 0.263 122 Q C -0.396 175.619 176.000 0.026 0.000 1.007 122 Q CA -0.518 55.304 55.803 0.032 0.000 0.877 122 Q CB 1.760 30.513 28.738 0.025 0.000 1.315 122 Q HN 0.205 nan 8.270 nan 0.000 0.454 123 S N 0.760 116.494 115.700 0.055 0.000 2.562 123 S HA 0.255 4.711 4.470 -0.023 0.000 0.275 123 S C -0.249 174.343 174.600 -0.014 0.000 1.281 123 S CA -0.551 57.673 58.200 0.040 0.000 1.045 123 S CB 1.146 64.410 63.200 0.107 0.000 0.962 123 S HN 0.422 nan 8.310 nan 0.000 0.503 124 T N 2.678 117.194 114.554 -0.065 0.000 2.919 124 T HA 0.306 4.642 4.350 -0.023 0.000 0.302 124 T C 1.013 175.622 174.700 -0.152 0.000 1.031 124 T CA -0.242 61.782 62.100 -0.127 0.000 1.127 124 T CB 0.382 69.153 68.868 -0.161 0.000 0.952 124 T HN 0.731 nan 8.240 nan 0.000 0.540 125 G N 1.110 109.796 108.800 -0.189 0.000 2.321 125 G HA2 0.391 4.337 3.960 -0.023 0.000 0.237 125 G HA3 0.391 4.337 3.960 -0.023 0.000 0.237 125 G C -0.579 174.186 174.900 -0.225 0.000 1.282 125 G CA -0.221 44.748 45.100 -0.219 0.000 0.886 125 G HN 0.686 nan 8.290 nan 0.000 0.528 126 V N 2.860 122.611 119.914 -0.271 0.000 2.971 126 V HA 0.654 4.761 4.120 -0.023 0.000 0.309 126 V C -0.882 175.065 176.094 -0.245 0.000 1.130 126 V CA -0.916 61.194 62.300 -0.317 0.000 0.964 126 V CB 1.874 33.381 31.823 -0.527 0.000 1.029 126 V HN 1.116 nan 8.190 nan 0.000 0.427 127 C N 6.246 125.494 119.300 -0.086 0.000 2.397 127 C HA 0.879 5.326 4.460 -0.023 0.000 0.325 127 C C 0.415 175.477 174.990 0.120 0.000 1.201 127 C CA -0.007 59.041 59.018 0.050 0.000 1.377 127 C CB 0.374 28.109 27.740 -0.009 0.000 2.038 127 C HN 1.444 nan 8.230 nan 0.000 0.457 128 A N 5.364 128.314 122.820 0.217 0.000 2.347 128 A HA 0.572 4.878 4.320 -0.023 0.000 0.287 128 A C -0.265 177.316 177.584 -0.006 0.000 1.199 128 A CA -0.164 51.919 52.037 0.076 0.000 0.851 128 A CB 0.218 19.199 19.000 -0.031 0.000 1.118 128 A HN 1.073 nan 8.150 nan 0.000 0.525 129 V N 5.460 125.350 119.914 -0.039 0.000 2.288 129 V HA 0.197 4.303 4.120 -0.023 0.000 0.266 129 V C -0.117 175.915 176.094 -0.102 0.000 1.048 129 V CA -0.042 62.228 62.300 -0.049 0.000 0.842 129 V CB 0.098 31.903 31.823 -0.031 0.000 1.064 129 V HN 0.710 nan 8.190 nan 0.000 0.472 130 L N 5.951 127.106 121.223 -0.113 0.000 2.261 130 L HA 0.538 4.864 4.340 -0.023 0.000 0.289 130 L C -0.170 176.630 176.870 -0.118 0.000 1.059 130 L CA -0.209 54.527 54.840 -0.174 0.000 0.816 130 L CB 1.004 42.961 42.059 -0.169 0.000 1.191 130 L HN 0.438 nan 8.230 nan 0.000 0.431 131 I N 3.744 124.237 120.570 -0.128 0.000 2.325 131 I HA 0.258 4.414 4.170 -0.023 0.000 0.291 131 I C -0.167 175.908 176.117 -0.070 0.000 1.019 131 I CA -0.002 61.251 61.300 -0.077 0.000 1.302 131 I CB 1.211 39.174 38.000 -0.061 0.000 1.401 131 I HN 0.637 nan 8.210 nan 0.000 0.485 132 N N 4.639 123.316 118.700 -0.038 0.000 2.493 132 N HA 0.154 4.880 4.740 -0.023 0.000 0.279 132 N C -1.051 174.456 175.510 -0.005 0.000 1.082 132 N CA -0.439 52.599 53.050 -0.020 0.000 0.963 132 N CB 1.225 39.704 38.487 -0.012 0.000 1.627 132 N HN 0.549 nan 8.380 nan 0.000 0.499 133 E N 2.474 122.675 120.200 0.001 0.000 2.297 133 E HA -0.298 4.038 4.350 -0.023 0.000 0.228 133 E C -0.725 175.876 176.600 0.003 0.000 1.213 133 E CA 0.904 57.307 56.400 0.005 0.000 0.712 133 E CB -0.872 28.834 29.700 0.009 0.000 1.202 133 E HN 0.766 nan 8.360 nan 0.000 0.376 134 K N -1.709 118.690 120.400 -0.001 0.000 3.274 134 K HA -0.255 4.051 4.320 -0.023 0.000 0.300 134 K C -0.216 176.383 176.600 -0.002 0.000 1.230 134 K CA 1.566 57.852 56.287 -0.001 0.000 0.884 134 K CB -0.797 31.704 32.500 0.002 0.000 1.242 134 K HN 0.449 nan 8.250 nan 0.000 0.467 135 E N 0.110 120.308 120.200 -0.003 0.000 2.277 135 E HA 0.449 4.786 4.350 -0.023 0.000 0.266 135 E C -0.860 175.734 176.600 -0.010 0.000 0.901 135 E CA -1.177 55.221 56.400 -0.003 0.000 0.782 135 E CB 1.501 31.203 29.700 0.003 0.000 1.228 135 E HN -0.032 nan 8.360 nan 0.000 0.424 136 R N 0.575 121.070 120.500 -0.008 0.000 2.338 136 R HA 0.410 4.736 4.340 -0.023 0.000 0.317 136 R C -1.009 175.286 176.300 -0.008 0.000 0.968 136 R CA -0.276 55.816 56.100 -0.014 0.000 0.849 136 R CB 1.658 31.951 30.300 -0.012 0.000 1.128 136 R HN 0.288 nan 8.270 nan 0.000 0.448 137 T N 4.336 118.882 114.554 -0.013 0.000 2.786 137 T HA 0.504 4.840 4.350 -0.023 0.000 0.283 137 T C -0.359 174.338 174.700 -0.006 0.000 0.992 137 T CA -0.648 61.451 62.100 -0.001 0.000 0.954 137 T CB 0.621 69.495 68.868 0.010 0.000 0.934 137 T HN 0.177 nan 8.240 nan 0.000 0.440 138 L N 2.218 123.444 121.223 0.005 0.000 2.334 138 L HA 0.710 5.036 4.340 -0.023 0.000 0.276 138 L C -0.230 176.655 176.870 0.024 0.000 1.014 138 L CA -0.959 53.886 54.840 0.009 0.000 0.815 138 L CB 1.714 43.777 42.059 0.008 0.000 1.268 138 L HN 0.667 nan 8.230 nan 0.000 0.428 139 C N 2.046 121.371 119.300 0.041 0.000 2.478 139 C HA 0.600 5.046 4.460 -0.023 0.000 0.334 139 C C 0.063 175.150 174.990 0.163 0.000 1.106 139 C CA -0.094 58.965 59.018 0.068 0.000 1.363 139 C CB 0.731 28.475 27.740 0.006 0.000 1.941 139 C HN 0.877 nan 8.230 nan 0.000 0.436 140 T N 3.788 118.419 114.554 0.128 0.000 2.859 140 T HA 0.402 4.738 4.350 -0.023 0.000 0.281 140 T C -1.002 173.785 174.700 0.146 0.000 1.005 140 T CA -0.030 62.136 62.100 0.111 0.000 1.025 140 T CB 0.972 69.838 68.868 -0.003 0.000 0.977 140 T HN 0.733 nan 8.240 nan 0.000 0.458 141 H N 2.707 121.759 119.070 -0.030 0.000 2.762 141 H HA 0.432 4.973 4.556 -0.024 0.000 0.310 141 H C 0.577 175.829 175.328 -0.126 0.000 1.004 141 H CA -0.792 55.218 56.048 -0.063 0.000 1.267 141 H CB 0.142 29.829 29.762 -0.126 0.000 1.437 141 H HN 0.501 nan 8.280 nan 0.000 0.498 142 L N 4.034 124.984 121.223 -0.455 0.000 2.131 142 L HA 0.017 4.344 4.340 -0.023 0.000 0.210 142 L C 2.069 178.660 176.870 -0.465 0.000 1.092 142 L CA 0.967 55.579 54.840 -0.379 0.000 0.759 142 L CB -0.745 41.171 42.059 -0.237 0.000 0.903 142 L HN 0.987 nan 8.230 nan 0.000 0.435 143 G N 0.358 108.674 108.800 -0.807 0.000 2.685 143 G HA2 -0.490 3.456 3.960 -0.023 0.000 0.329 143 G HA3 -0.490 3.456 3.960 -0.023 0.000 0.329 143 G C 1.084 175.877 174.900 -0.179 0.000 1.271 143 G CA 0.957 45.781 45.100 -0.460 0.000 1.003 143 G HN 0.454 nan 8.290 nan 0.000 0.549 144 A N -1.239 121.516 122.820 -0.107 0.000 2.070 144 A HA 0.039 4.345 4.320 -0.023 0.000 0.220 144 A C 2.656 180.220 177.584 -0.034 0.000 1.159 144 A CA 2.534 54.542 52.037 -0.048 0.000 0.656 144 A CB -0.946 18.033 19.000 -0.035 0.000 0.800 144 A HN 1.297 nan 8.150 nan 0.000 0.453 145 C N -1.065 118.188 119.300 -0.077 0.000 2.396 145 C HA -0.131 4.315 4.460 -0.023 0.000 0.277 145 C C 2.817 177.814 174.990 0.011 0.000 1.231 145 C CA 0.873 59.860 59.018 -0.052 0.000 1.775 145 C CB -1.624 26.056 27.740 -0.099 0.000 2.036 145 C HN 0.717 nan 8.230 nan 0.000 0.484 146 G N -0.111 108.684 108.800 -0.007 0.000 2.679 146 G HA2 -0.078 3.868 3.960 -0.023 0.000 0.212 146 G HA3 -0.078 3.868 3.960 -0.023 0.000 0.212 146 G C 1.524 176.453 174.900 0.047 0.000 1.137 146 G CA 1.126 46.240 45.100 0.023 0.000 0.787 146 G HN 0.685 nan 8.290 nan 0.000 0.534 147 S N -0.614 115.122 115.700 0.060 0.000 2.556 147 S HA 0.295 4.752 4.470 -0.023 0.000 0.216 147 S C 0.506 175.163 174.600 0.095 0.000 0.970 147 S CA -0.835 57.400 58.200 0.058 0.000 0.912 147 S CB -0.221 63.006 63.200 0.045 0.000 0.790 147 S HN 0.091 nan 8.310 nan 0.000 0.504 148 F N 3.528 123.457 119.950 -0.034 0.000 2.578 148 F HA 0.552 5.068 4.527 -0.018 0.000 0.376 148 F C 0.330 176.098 175.800 -0.052 0.000 1.085 148 F CA -0.425 57.550 58.000 -0.042 0.000 1.260 148 F CB 0.390 39.355 39.000 -0.058 0.000 1.095 148 F HN 0.151 nan 8.300 nan 0.000 0.573 149 R N 6.188 126.181 120.500 -0.845 0.000 2.510 149 R HA 0.405 4.732 4.340 -0.023 0.000 0.287 149 R C -1.714 174.042 176.300 -0.908 0.000 1.084 149 R CA -0.635 55.003 56.100 -0.770 0.000 0.934 149 R CB 0.788 30.894 30.300 -0.323 0.000 1.201 149 R HN 0.778 nan 8.270 nan 0.000 0.431 150 L N 6.365 127.035 121.223 -0.922 0.000 2.578 150 L HA 0.176 4.502 4.340 -0.023 0.000 0.279 150 L C -1.433 175.328 176.870 -0.183 0.000 1.227 150 L CA -0.940 53.577 54.840 -0.539 0.000 0.900 150 L CB 0.269 41.984 42.059 -0.574 0.000 1.144 150 L HN 0.528 nan 8.230 nan 0.000 0.496 151 P HA 0.035 nan 4.420 nan 0.000 0.274 151 P C -0.104 177.290 177.300 0.156 0.000 1.231 151 P CA -0.502 62.638 63.100 0.066 0.000 0.790 151 P CB 0.709 32.465 31.700 0.094 0.000 0.951 152 E N 0.974 121.229 120.200 0.092 0.000 2.267 152 E HA -0.208 4.128 4.350 -0.023 0.000 0.197 152 E C 0.608 177.239 176.600 0.052 0.000 0.998 152 E CA 1.545 57.996 56.400 0.086 0.000 0.830 152 E CB -0.863 28.857 29.700 0.033 0.000 0.751 152 E HN 0.443 nan 8.360 nan 0.000 0.491 153 D N 0.333 120.763 120.400 0.049 0.000 2.559 153 D HA -0.059 4.567 4.640 -0.023 0.000 0.234 153 D C 0.985 177.270 176.300 -0.024 0.000 1.226 153 D CA -0.519 53.462 54.000 -0.033 0.000 0.830 153 D CB -1.070 39.726 40.800 -0.007 0.000 1.028 153 D HN 0.529 nan 8.370 nan 0.000 0.492 154 W N 1.746 123.009 121.300 -0.062 0.000 2.374 154 W HA -0.213 4.433 4.660 -0.024 0.000 0.288 154 W C 0.997 177.429 176.519 -0.146 0.000 1.218 154 W CA 1.704 59.019 57.345 -0.051 0.000 1.245 154 W CB -1.549 27.892 29.460 -0.031 0.000 1.126 154 W HN 0.068 nan 8.180 nan 0.000 0.545 155 T N -1.156 112.659 114.554 -1.232 0.000 2.881 155 T HA -0.184 4.153 4.350 -0.023 0.000 0.270 155 T C 1.583 175.947 174.700 -0.560 0.000 1.068 155 T CA 2.100 63.384 62.100 -1.359 0.000 1.131 155 T CB -0.997 66.941 68.868 -1.549 0.000 0.871 155 T HN 0.108 nan 8.240 nan 0.000 0.479 156 T N 1.221 115.595 114.554 -0.300 0.000 2.777 156 T HA 0.071 4.408 4.350 -0.023 0.000 0.266 156 T C 1.248 175.925 174.700 -0.038 0.000 1.040 156 T CA 1.054 63.079 62.100 -0.125 0.000 1.141 156 T CB -0.549 68.287 68.868 -0.052 0.000 0.868 156 T HN 0.467 nan 8.240 nan 0.000 0.444 157 F N 2.228 122.118 119.950 -0.100 0.000 2.171 157 F HA 0.074 4.585 4.527 -0.027 0.000 0.300 157 F C 2.287 178.070 175.800 -0.028 0.000 1.090 157 F CA 0.830 58.825 58.000 -0.008 0.000 1.293 157 F CB -0.394 38.662 39.000 0.093 0.000 1.013 157 F HN 0.129 nan 8.300 nan 0.000 0.486 158 A N -0.320 122.424 122.820 -0.128 0.000 2.216 158 A HA 0.091 4.397 4.320 -0.023 0.000 0.214 158 A C 1.635 179.153 177.584 -0.110 0.000 1.160 158 A CA 1.023 52.936 52.037 -0.207 0.000 0.725 158 A CB -0.884 17.939 19.000 -0.295 0.000 0.784 158 A HN 0.532 nan 8.150 nan 0.000 0.472 159 S N -1.694 113.930 115.700 -0.126 0.000 4.046 159 S HA -0.274 4.183 4.470 -0.023 0.000 0.572 159 S C 1.303 175.911 174.600 0.014 0.000 2.022 159 S CA 1.354 59.513 58.200 -0.069 0.000 4.201 159 S CB -1.510 61.631 63.200 -0.099 0.000 0.438 159 S HN 1.481 nan 8.310 nan 0.000 0.618 160 G N 1.149 109.957 108.800 0.012 0.000 3.609 160 G HA2 0.540 4.487 3.960 -0.023 0.000 0.280 160 G HA3 0.540 4.487 3.960 -0.023 0.000 0.280 160 G C 0.024 174.960 174.900 0.061 0.000 1.155 160 G CA 0.555 45.684 45.100 0.049 0.000 0.876 160 G HN 1.053 nan 8.290 nan 0.000 0.535 161 A N -0.038 122.814 122.820 0.053 0.000 2.498 161 A HA 0.549 4.855 4.320 -0.023 0.000 0.239 161 A C 0.888 178.495 177.584 0.037 0.000 1.068 161 A CA 0.037 52.054 52.037 -0.033 0.000 0.766 161 A CB 0.441 19.332 19.000 -0.182 0.000 1.003 161 A HN 0.356 nan 8.150 nan 0.000 0.497 162 L N 2.058 123.289 121.223 0.013 0.000 2.858 162 L HA 0.334 4.660 4.340 -0.023 0.000 0.251 162 L C -0.436 176.537 176.870 0.171 0.000 1.149 162 L CA 0.271 55.212 54.840 0.169 0.000 0.955 162 L CB 0.005 42.135 42.059 0.118 0.000 1.289 162 L HN 0.580 nan 8.230 nan 0.000 0.542 163 I N -0.075 120.462 120.570 -0.055 0.000 2.410 163 I HA 0.329 4.486 4.170 -0.023 0.000 0.286 163 I C -1.101 174.944 176.117 -0.120 0.000 1.009 163 I CA -0.377 60.954 61.300 0.052 0.000 1.111 163 I CB 1.651 39.683 38.000 0.053 0.000 1.262 163 I HN -0.160 nan 8.210 nan 0.000 0.443 164 F N 6.035 126.189 119.950 0.341 0.000 2.508 164 F HA 0.530 5.045 4.527 -0.020 0.000 0.325 164 F C -0.483 175.479 175.800 0.271 0.000 1.090 164 F CA -0.769 57.493 58.000 0.437 0.000 0.945 164 F CB 1.631 41.005 39.000 0.622 0.000 1.156 164 F HN 0.276 nan 8.300 nan 0.000 0.463 165 Y N 1.790 122.205 120.300 0.191 0.000 2.492 165 Y HA 0.808 5.344 4.550 -0.024 0.000 0.346 165 Y C -1.439 174.439 175.900 -0.037 0.000 0.997 165 Y CA -1.336 56.741 58.100 -0.039 0.000 1.025 165 Y CB 1.757 40.209 38.460 -0.012 0.000 1.263 165 Y HN 0.786 nan 8.280 nan 0.000 0.454 166 A N 2.757 125.094 122.820 -0.806 0.000 2.549 166 A HA 0.703 5.010 4.320 -0.023 0.000 0.297 166 A C -0.914 176.170 177.584 -0.832 0.000 1.061 166 A CA -0.390 51.279 52.037 -0.614 0.000 0.690 166 A CB 1.021 19.955 19.000 -0.111 0.000 1.287 166 A HN 0.862 nan 8.150 nan 0.000 0.402 167 T N -0.596 113.629 114.554 -0.548 0.000 2.928 167 T HA 0.596 4.932 4.350 -0.023 0.000 0.284 167 T C 1.147 175.699 174.700 -0.247 0.000 1.008 167 T CA 0.060 61.938 62.100 -0.370 0.000 1.057 167 T CB 1.648 70.431 68.868 -0.141 0.000 1.018 167 T HN 1.564 nan 8.240 nan 0.000 0.493 168 A N 0.711 123.367 122.820 -0.274 0.000 2.125 168 A HA 0.017 4.323 4.320 -0.023 0.000 0.219 168 A C 1.699 179.182 177.584 -0.168 0.000 1.156 168 A CA 0.820 52.713 52.037 -0.240 0.000 0.671 168 A CB -1.196 17.659 19.000 -0.242 0.000 0.794 168 A HN 0.880 nan 8.150 nan 0.000 0.459 169 Y N 1.052 121.293 120.300 -0.098 0.000 2.333 169 Y HA -0.189 4.347 4.550 -0.023 0.000 0.290 169 Y C 2.982 178.826 175.900 -0.093 0.000 1.144 169 Y CA 1.460 59.522 58.100 -0.063 0.000 1.228 169 Y CB -1.225 37.206 38.460 -0.048 0.000 0.985 169 Y HN 0.528 nan 8.280 nan 0.000 0.542 170 T N -2.455 112.110 114.554 0.018 0.000 3.007 170 T HA -0.135 4.202 4.350 -0.023 0.000 0.270 170 T C 1.836 176.470 174.700 -0.111 0.000 1.107 170 T CA 0.864 62.944 62.100 -0.033 0.000 1.118 170 T CB -0.715 68.117 68.868 -0.059 0.000 0.889 170 T HN 0.355 nan 8.240 nan 0.000 0.506 171 L N 0.899 121.970 121.223 -0.254 0.000 2.265 171 L HA -0.064 4.262 4.340 -0.023 0.000 0.215 171 L C 3.019 179.636 176.870 -0.421 0.000 1.117 171 L CA 1.233 55.750 54.840 -0.539 0.000 0.782 171 L CB -1.243 40.144 42.059 -1.119 0.000 0.914 171 L HN 0.323 nan 8.230 nan 0.000 0.441 172 T N 0.108 114.589 114.554 -0.121 0.000 2.720 172 T HA -0.197 4.139 4.350 -0.023 0.000 0.268 172 T C 2.068 176.805 174.700 0.062 0.000 1.037 172 T CA 1.477 63.633 62.100 0.094 0.000 1.144 172 T CB -0.149 68.803 68.868 0.140 0.000 0.864 172 T HN 0.489 nan 8.240 nan 0.000 0.444 173 A N -0.030 122.806 122.820 0.026 0.000 1.855 173 A HA 0.186 4.493 4.320 -0.023 0.000 0.215 173 A C 1.406 178.995 177.584 0.008 0.000 1.191 173 A CA 1.580 53.639 52.037 0.036 0.000 0.613 173 A CB -0.207 18.838 19.000 0.076 0.000 0.829 173 A HN 0.491 nan 8.150 nan 0.000 0.442 174 T N -3.718 110.816 114.554 -0.034 0.000 3.610 174 T HA 0.354 4.690 4.350 -0.023 0.000 0.419 174 T C -2.951 171.697 174.700 -0.086 0.000 1.582 174 T CA -0.409 61.666 62.100 -0.042 0.000 1.146 174 T CB 1.237 70.083 68.868 -0.038 0.000 1.460 174 T HN -0.092 nan 8.240 nan 0.000 0.465 175 P HA 0.069 nan 4.420 nan 0.000 0.225 175 P C 1.150 178.501 177.300 0.085 0.000 1.148 175 P CA 0.692 63.740 63.100 -0.086 0.000 0.779 175 P CB 0.146 31.875 31.700 0.049 0.000 0.780 176 K N -0.697 119.758 120.400 0.092 0.000 2.147 176 K HA -0.120 4.187 4.320 -0.023 0.000 0.205 176 K C 1.632 178.219 176.600 -0.021 0.000 1.049 176 K CA 1.061 57.397 56.287 0.082 0.000 0.936 176 K CB -0.390 32.103 32.500 -0.012 0.000 0.722 176 K HN 0.191 nan 8.250 nan 0.000 0.446 177 N N 1.183 119.817 118.700 -0.109 0.000 2.080 177 N HA -0.132 4.594 4.740 -0.023 0.000 0.189 177 N C 1.853 177.266 175.510 -0.161 0.000 1.036 177 N CA 1.482 54.419 53.050 -0.188 0.000 0.846 177 N CB -0.410 37.975 38.487 -0.170 0.000 1.015 177 N HN 0.159 nan 8.380 nan 0.000 0.423 178 A N 0.593 123.326 122.820 -0.145 0.000 1.933 178 A HA -0.081 4.226 4.320 -0.023 0.000 0.218 178 A C 2.028 179.430 177.584 -0.303 0.000 1.175 178 A CA 0.968 52.906 52.037 -0.165 0.000 0.628 178 A CB -0.826 18.053 19.000 -0.201 0.000 0.814 178 A HN 0.146 nan 8.150 nan 0.000 0.444 179 F N 0.229 120.040 119.950 -0.231 0.000 2.134 179 F HA -0.113 4.401 4.527 -0.022 0.000 0.299 179 F C 2.430 178.068 175.800 -0.271 0.000 1.097 179 F CA 1.780 59.606 58.000 -0.290 0.000 1.264 179 F CB -0.462 38.402 39.000 -0.226 0.000 1.001 179 F HN 0.329 nan 8.300 nan 0.000 0.479 180 E N -0.420 119.781 120.200 0.002 0.000 2.072 180 E HA -0.149 4.188 4.350 -0.023 0.000 0.191 180 E C 2.360 179.008 176.600 0.080 0.000 0.985 180 E CA 1.258 57.675 56.400 0.029 0.000 0.801 180 E CB -0.259 29.444 29.700 0.005 0.000 0.750 180 E HN 0.144 nan 8.360 nan 0.000 0.452 181 V N 1.259 121.117 119.914 -0.093 0.000 2.295 181 V HA -0.270 3.836 4.120 -0.023 0.000 0.246 181 V C 2.291 178.381 176.094 -0.005 0.000 1.049 181 V CA 1.888 64.207 62.300 0.032 0.000 1.024 181 V CB -0.650 31.244 31.823 0.118 0.000 0.648 181 V HN 0.325 nan 8.190 nan 0.000 0.447 182 A N 0.408 122.943 122.820 -0.475 0.000 1.930 182 A HA -0.052 4.254 4.320 -0.023 0.000 0.217 182 A C 2.397 179.856 177.584 -0.209 0.000 1.175 182 A CA 1.811 53.382 52.037 -0.778 0.000 0.627 182 A CB -1.115 17.056 19.000 -1.382 0.000 0.815 182 A HN 0.528 nan 8.150 nan 0.000 0.443 183 G N -1.619 107.107 108.800 -0.123 0.000 2.418 183 G HA2 -0.256 3.690 3.960 -0.023 0.000 0.217 183 G HA3 -0.256 3.690 3.960 -0.023 0.000 0.217 183 G C 1.542 176.505 174.900 0.105 0.000 1.158 183 G CA 1.247 46.346 45.100 -0.002 0.000 0.771 183 G HN 0.585 nan 8.290 nan 0.000 0.545 184 Y N 2.061 122.365 120.300 0.007 0.000 2.145 184 Y HA 0.039 4.575 4.550 -0.023 0.000 0.286 184 Y C 2.855 178.675 175.900 -0.133 0.000 1.145 184 Y CA 1.307 59.377 58.100 -0.050 0.000 1.148 184 Y CB -0.467 37.980 38.460 -0.022 0.000 0.981 184 Y HN 0.234 nan 8.280 nan 0.000 0.507 185 A N -0.409 122.263 122.820 -0.247 0.000 1.972 185 A HA -0.243 4.063 4.320 -0.023 0.000 0.219 185 A C 2.311 179.843 177.584 -0.086 0.000 1.169 185 A CA 1.744 53.617 52.037 -0.272 0.000 0.635 185 A CB -1.340 17.655 19.000 -0.009 0.000 0.810 185 A HN 0.764 nan 8.150 nan 0.000 0.446 186 H N -0.195 118.841 119.070 -0.057 0.000 2.421 186 H HA -0.092 4.450 4.556 -0.023 0.000 0.298 186 H C 2.051 177.353 175.328 -0.043 0.000 1.087 186 H CA 1.454 57.507 56.048 0.008 0.000 1.330 186 H CB -0.199 29.626 29.762 0.104 0.000 1.388 186 H HN 0.434 nan 8.280 nan 0.000 0.526 187 G N 0.455 109.170 108.800 -0.141 0.000 2.679 187 G HA2 0.056 4.002 3.960 -0.023 0.000 0.212 187 G HA3 0.056 4.002 3.960 -0.023 0.000 0.212 187 G C 0.605 175.365 174.900 -0.232 0.000 1.137 187 G CA -0.024 44.968 45.100 -0.181 0.000 0.787 187 G HN 0.276 nan 8.290 nan 0.000 0.534 188 I N 0.594 121.009 120.570 -0.258 0.000 2.382 188 I HA 0.236 4.393 4.170 -0.023 0.000 0.285 188 I C -1.682 174.358 176.117 -0.128 0.000 1.007 188 I CA -2.189 58.993 61.300 -0.195 0.000 1.142 188 I CB 2.570 40.436 38.000 -0.223 0.000 1.289 188 I HN -0.138 nan 8.210 nan 0.000 0.453 189 P HA -0.148 nan 4.420 nan 0.000 0.216 189 P C 0.871 178.155 177.300 -0.026 0.000 1.153 189 P CA 1.390 64.446 63.100 -0.074 0.000 0.858 189 P CB 0.153 31.817 31.700 -0.060 0.000 0.789 190 N N -1.175 117.520 118.700 -0.008 0.000 2.398 190 N HA 0.122 4.848 4.740 -0.023 0.000 0.188 190 N C 0.486 176.037 175.510 0.068 0.000 1.122 190 N CA 0.185 53.250 53.050 0.024 0.000 0.866 190 N CB -0.151 38.348 38.487 0.020 0.000 0.970 190 N HN 0.108 nan 8.380 nan 0.000 0.462 191 A N 0.832 123.702 122.820 0.083 0.000 2.295 191 A HA 0.736 5.042 4.320 -0.023 0.000 0.318 191 A C 0.139 177.853 177.584 0.217 0.000 1.134 191 A CA -0.637 51.516 52.037 0.193 0.000 0.827 191 A CB 0.629 19.768 19.000 0.232 0.000 1.136 191 A HN 0.233 nan 8.150 nan 0.000 0.493 192 I N -2.051 118.715 120.570 0.327 0.000 2.828 192 I HA 0.806 4.962 4.170 -0.023 0.000 0.302 192 I C -1.173 175.231 176.117 0.479 0.000 1.101 192 I CA -0.825 60.666 61.300 0.319 0.000 1.031 192 I CB 2.145 40.282 38.000 0.228 0.000 1.231 192 I HN 0.538 nan 8.210 nan 0.000 0.427 193 F N 3.499 123.614 119.950 0.275 0.000 2.458 193 F HA 0.742 5.256 4.527 -0.022 0.000 0.336 193 F C -0.240 175.709 175.800 0.247 0.000 1.114 193 F CA -0.119 58.063 58.000 0.303 0.000 0.987 193 F CB 1.805 40.939 39.000 0.223 0.000 1.130 193 F HN 0.742 nan 8.300 nan 0.000 0.458 194 T N 5.061 119.325 114.554 -0.482 0.000 2.863 194 T HA 0.741 5.077 4.350 -0.023 0.000 0.285 194 T C -1.525 172.897 174.700 -0.462 0.000 1.009 194 T CA -0.767 61.190 62.100 -0.239 0.000 0.989 194 T CB 1.777 70.774 68.868 0.214 0.000 1.004 194 T HN 0.734 nan 8.240 nan 0.000 0.455 195 L N 2.007 123.116 121.223 -0.190 0.000 2.388 195 L HA 0.705 5.031 4.340 -0.023 0.000 0.264 195 L C -1.157 175.769 176.870 0.092 0.000 0.998 195 L CA -0.646 54.094 54.840 -0.168 0.000 0.817 195 L CB 2.312 44.306 42.059 -0.109 0.000 1.338 195 L HN 0.847 nan 8.230 nan 0.000 0.414 196 N N 3.361 122.057 118.700 -0.006 0.000 2.362 196 N HA 0.350 5.077 4.740 -0.023 0.000 0.298 196 N C 0.531 175.971 175.510 -0.118 0.000 1.048 196 N CA -0.399 52.690 53.050 0.065 0.000 0.858 196 N CB 1.811 40.348 38.487 0.083 0.000 1.218 196 N HN 0.814 nan 8.380 nan 0.000 0.488 197 L N 1.978 123.112 121.223 -0.149 0.000 2.275 197 L HA -0.125 4.202 4.340 -0.023 0.000 0.215 197 L C 1.344 178.049 176.870 -0.275 0.000 1.119 197 L CA 0.462 55.166 54.840 -0.226 0.000 0.790 197 L CB -0.263 41.605 42.059 -0.319 0.000 0.919 197 L HN 0.663 nan 8.230 nan 0.000 0.443 198 S N -1.177 114.333 115.700 -0.315 0.000 1.885 198 S HA -0.310 4.146 4.470 -0.023 0.000 0.220 198 S C 0.490 174.829 174.600 -0.436 0.000 0.988 198 S CA 1.604 59.463 58.200 -0.569 0.000 1.627 198 S CB -0.863 61.612 63.200 -1.208 0.000 2.182 198 S HN 0.732 nan 8.310 nan 0.000 0.556 199 A N -0.687 121.963 122.820 -0.283 0.000 2.594 199 A HA 0.663 4.969 4.320 -0.023 0.000 0.296 199 A C -2.751 174.795 177.584 -0.065 0.000 1.056 199 A CA -0.733 51.250 52.037 -0.091 0.000 0.693 199 A CB 0.630 19.659 19.000 0.048 0.000 1.278 199 A HN 0.005 nan 8.150 nan 0.000 0.408 200 P HA -0.129 nan 4.420 nan 0.000 0.217 200 P C 1.123 178.311 177.300 -0.186 0.000 1.148 200 P CA 1.262 64.287 63.100 -0.124 0.000 0.828 200 P CB 0.066 31.707 31.700 -0.098 0.000 0.783 201 F N -0.585 119.252 119.950 -0.188 0.000 2.367 201 F HA -0.111 4.402 4.527 -0.024 0.000 0.298 201 F C 1.875 177.623 175.800 -0.087 0.000 1.094 201 F CA 0.669 58.573 58.000 -0.160 0.000 1.409 201 F CB -0.775 38.177 39.000 -0.079 0.000 1.064 201 F HN -0.068 nan 8.300 nan 0.000 0.528 202 C N -0.779 118.474 119.300 -0.079 0.000 2.446 202 C HA -0.121 4.325 4.460 -0.023 0.000 0.277 202 C C 2.843 177.785 174.990 -0.080 0.000 1.275 202 C CA 1.050 60.046 59.018 -0.037 0.000 1.727 202 C CB -1.193 26.532 27.740 -0.026 0.000 2.010 202 C HN 0.321 nan 8.230 nan 0.000 0.486 203 V N 1.075 120.928 119.914 -0.102 0.000 2.407 203 V HA -0.201 3.906 4.120 -0.023 0.000 0.248 203 V C 2.515 178.585 176.094 -0.040 0.000 1.055 203 V CA 2.440 64.726 62.300 -0.023 0.000 1.049 203 V CB -0.650 31.194 31.823 0.035 0.000 0.662 203 V HN 0.556 nan 8.190 nan 0.000 0.455 204 E N 0.331 120.416 120.200 -0.192 0.000 2.033 204 E HA -0.168 4.169 4.350 -0.023 0.000 0.189 204 E C 1.944 178.318 176.600 -0.376 0.000 0.979 204 E CA 1.180 57.478 56.400 -0.170 0.000 0.802 204 E CB -0.477 29.127 29.700 -0.160 0.000 0.763 204 E HN 0.341 nan 8.360 nan 0.000 0.449 205 L N -0.224 120.521 121.223 -0.796 0.000 2.083 205 L HA -0.067 4.260 4.340 -0.023 0.000 0.209 205 L C 0.815 177.211 176.870 -0.790 0.000 1.083 205 L CA 1.662 55.932 54.840 -0.949 0.000 0.752 205 L CB -0.379 40.802 42.059 -1.463 0.000 0.899 205 L HN 0.219 nan 8.230 nan 0.000 0.433 206 Y N -0.475 119.699 120.300 -0.210 0.000 2.801 206 Y HA 0.228 4.764 4.550 -0.022 0.000 0.318 206 Y C 1.630 177.511 175.900 -0.032 0.000 1.073 206 Y CA -0.531 57.511 58.100 -0.098 0.000 1.360 206 Y CB -0.573 37.831 38.460 -0.093 0.000 1.220 206 Y HN 0.113 nan 8.280 nan 0.000 0.536 207 K N -0.043 120.369 120.400 0.020 0.000 2.020 207 K HA -0.208 4.098 4.320 -0.023 0.000 0.212 207 K C 1.183 177.869 176.600 0.143 0.000 1.050 207 K CA 1.997 58.310 56.287 0.044 0.000 0.929 207 K CB -0.019 32.423 32.500 -0.096 0.000 0.714 207 K HN 0.342 nan 8.250 nan 0.000 0.443 208 D N 0.557 121.021 120.400 0.106 0.000 2.084 208 D HA -0.145 4.482 4.640 -0.023 0.000 0.194 208 D C 1.980 178.398 176.300 0.196 0.000 0.990 208 D CA 1.500 55.580 54.000 0.133 0.000 0.826 208 D CB -0.247 40.610 40.800 0.094 0.000 0.971 208 D HN 0.240 nan 8.370 nan 0.000 0.453 209 A N 0.910 123.870 122.820 0.234 0.000 1.902 209 A HA -0.166 4.141 4.320 -0.023 0.000 0.217 209 A C 2.299 180.002 177.584 0.198 0.000 1.181 209 A CA 1.361 53.585 52.037 0.311 0.000 0.623 209 A CB -0.564 18.596 19.000 0.266 0.000 0.818 209 A HN 0.155 nan 8.150 nan 0.000 0.443 210 M N -1.156 118.524 119.600 0.134 0.000 2.175 210 M HA -0.173 4.293 4.480 -0.023 0.000 0.264 210 M C 2.499 178.853 176.300 0.090 0.000 1.063 210 M CA 1.521 56.862 55.300 0.068 0.000 1.119 210 M CB -0.322 32.339 32.600 0.101 0.000 1.377 210 M HN 0.556 nan 8.290 nan 0.000 0.415 211 Q N -0.016 119.880 119.800 0.161 0.000 2.077 211 Q HA -0.222 4.104 4.340 -0.023 0.000 0.206 211 Q C 2.029 178.106 176.000 0.128 0.000 0.989 211 Q CA 2.447 58.324 55.803 0.123 0.000 0.853 211 Q CB -0.386 28.459 28.738 0.179 0.000 0.907 211 Q HN 0.432 nan 8.270 nan 0.000 0.418 212 S N -0.267 115.561 115.700 0.214 0.000 2.371 212 S HA -0.108 4.348 4.470 -0.023 0.000 0.224 212 S C 1.979 176.814 174.600 0.392 0.000 1.029 212 S CA 0.943 59.324 58.200 0.302 0.000 0.978 212 S CB -0.259 63.154 63.200 0.355 0.000 0.833 212 S HN 0.373 nan 8.310 nan 0.000 0.466 213 L N 1.739 123.114 121.223 0.253 0.000 2.083 213 L HA 0.132 4.459 4.340 -0.023 0.000 0.209 213 L C 2.074 179.009 176.870 0.110 0.000 1.083 213 L CA 1.596 56.442 54.840 0.010 0.000 0.752 213 L CB -0.651 41.175 42.059 -0.388 0.000 0.899 213 L HN 0.380 nan 8.230 nan 0.000 0.433 214 L N -1.284 119.988 121.223 0.082 0.000 2.191 214 L HA -0.206 4.121 4.340 -0.023 0.000 0.212 214 L C 2.266 179.178 176.870 0.071 0.000 1.103 214 L CA 0.836 55.716 54.840 0.068 0.000 0.769 214 L CB -0.439 41.615 42.059 -0.008 0.000 0.908 214 L HN 0.291 nan 8.230 nan 0.000 0.438 215 L N -1.074 120.187 121.223 0.064 0.000 2.465 215 L HA -0.127 4.200 4.340 -0.023 0.000 0.224 215 L C 1.516 178.285 176.870 -0.169 0.000 1.145 215 L CA 0.522 55.333 54.840 -0.048 0.000 0.834 215 L CB -0.363 41.644 42.059 -0.087 0.000 0.944 215 L HN 0.388 nan 8.230 nan 0.000 0.451 216 H N -1.462 117.623 119.070 0.024 0.000 2.528 216 H HA 0.261 4.803 4.556 -0.023 0.000 0.282 216 H C -0.059 175.354 175.328 0.143 0.000 1.097 216 H CA -0.039 56.018 56.048 0.015 0.000 1.121 216 H CB 0.622 30.332 29.762 -0.086 0.000 1.590 216 H HN 0.069 nan 8.280 nan 0.000 0.553 217 T N 0.358 115.076 114.554 0.272 0.000 2.823 217 T HA 0.149 4.486 4.350 -0.023 0.000 0.279 217 T C 0.889 175.714 174.700 0.209 0.000 0.998 217 T CA -0.517 61.803 62.100 0.366 0.000 0.994 217 T CB 1.703 70.743 68.868 0.287 0.000 0.960 217 T HN 0.344 nan 8.240 nan 0.000 0.448 218 N N 1.416 120.237 118.700 0.203 0.000 2.439 218 N HA 0.282 5.009 4.740 -0.023 0.000 0.176 218 N C -0.151 175.374 175.510 0.026 0.000 1.029 218 N CA 0.411 53.532 53.050 0.118 0.000 0.886 218 N CB 0.515 39.091 38.487 0.149 0.000 1.057 218 N HN 0.497 nan 8.380 nan 0.000 0.437 219 I N 1.158 121.700 120.570 -0.048 0.000 2.499 219 I HA 0.298 4.455 4.170 -0.023 0.000 0.288 219 I C -1.580 174.312 176.117 -0.375 0.000 1.048 219 I CA -0.944 60.203 61.300 -0.256 0.000 1.062 219 I CB 2.427 40.198 38.000 -0.381 0.000 1.238 219 I HN -0.074 nan 8.210 nan 0.000 0.426 220 L N 7.130 128.137 121.223 -0.360 0.000 2.305 220 L HA 0.628 4.954 4.340 -0.023 0.000 0.284 220 L C -1.424 175.284 176.870 -0.271 0.000 1.013 220 L CA 0.089 54.793 54.840 -0.226 0.000 0.819 220 L CB 0.961 43.009 42.059 -0.019 0.000 1.227 220 L HN 0.243 nan 8.230 nan 0.000 0.417 221 F N 3.319 123.293 119.950 0.040 0.000 2.458 221 F HA 0.909 5.425 4.527 -0.018 0.000 0.330 221 F C 0.914 176.730 175.800 0.027 0.000 1.082 221 F CA -0.174 57.871 58.000 0.076 0.000 0.995 221 F CB 2.131 41.165 39.000 0.057 0.000 1.170 221 F HN 0.638 nan 8.300 nan 0.000 0.478 222 G N 1.354 110.356 108.800 0.337 0.000 2.387 222 G HA2 0.378 4.325 3.960 -0.023 0.000 0.294 222 G HA3 0.378 4.325 3.960 -0.023 0.000 0.294 222 G C -1.983 173.079 174.900 0.270 0.000 1.509 222 G CA -1.178 43.974 45.100 0.086 0.000 0.806 222 G HN 0.702 nan 8.290 nan 0.000 0.546 223 N N -0.808 117.977 118.700 0.142 0.000 2.643 223 N HA 0.379 5.106 4.740 -0.023 0.000 0.305 223 N C 0.913 176.571 175.510 0.246 0.000 1.283 223 N CA -0.332 52.808 53.050 0.150 0.000 0.946 223 N CB 0.879 39.394 38.487 0.046 0.000 1.149 223 N HN 0.556 nan 8.380 nan 0.000 0.600 224 E N -0.293 120.002 120.200 0.158 0.000 2.038 224 E HA -0.278 4.059 4.350 -0.023 0.000 0.195 224 E C 1.408 178.113 176.600 0.176 0.000 1.000 224 E CA 1.901 58.402 56.400 0.169 0.000 0.803 224 E CB -0.232 29.528 29.700 0.100 0.000 0.750 224 E HN 0.834 nan 8.360 nan 0.000 0.448 225 E N 1.199 121.471 120.200 0.119 0.000 2.110 225 E HA -0.233 4.103 4.350 -0.023 0.000 0.193 225 E C 1.822 178.493 176.600 0.119 0.000 0.988 225 E CA 1.243 57.711 56.400 0.113 0.000 0.804 225 E CB -0.209 29.537 29.700 0.077 0.000 0.745 225 E HN 0.288 nan 8.360 nan 0.000 0.458 226 E N 0.236 120.478 120.200 0.071 0.000 2.047 226 E HA -0.120 4.216 4.350 -0.023 0.000 0.191 226 E C 1.733 178.323 176.600 -0.016 0.000 0.987 226 E CA 1.202 57.591 56.400 -0.018 0.000 0.799 226 E CB -0.190 29.428 29.700 -0.137 0.000 0.752 226 E HN 0.232 nan 8.360 nan 0.000 0.449 227 F N 0.706 120.699 119.950 0.072 0.000 2.234 227 F HA -0.096 4.417 4.527 -0.023 0.000 0.299 227 F C 2.272 178.125 175.800 0.088 0.000 1.087 227 F CA 0.983 59.023 58.000 0.067 0.000 1.340 227 F CB -0.433 38.589 39.000 0.037 0.000 1.031 227 F HN 0.013 nan 8.300 nan 0.000 0.500 228 A N -1.047 121.940 122.820 0.280 0.000 1.902 228 A HA -0.253 4.054 4.320 -0.023 0.000 0.217 228 A C 2.254 179.942 177.584 0.173 0.000 1.181 228 A CA 1.900 54.068 52.037 0.218 0.000 0.623 228 A CB -1.090 18.026 19.000 0.193 0.000 0.818 228 A HN 0.469 nan 8.150 nan 0.000 0.443 229 H N -0.926 118.202 119.070 0.096 0.000 2.428 229 H HA -0.030 4.513 4.556 -0.022 0.000 0.296 229 H C 1.998 177.369 175.328 0.071 0.000 1.062 229 H CA 1.632 57.720 56.048 0.066 0.000 1.350 229 H CB -0.009 29.780 29.762 0.045 0.000 1.403 229 H HN 0.387 nan 8.280 nan 0.000 0.533 230 L N 0.870 122.213 121.223 0.200 0.000 2.083 230 L HA -0.066 4.261 4.340 -0.023 0.000 0.209 230 L C 2.614 179.616 176.870 0.220 0.000 1.083 230 L CA 1.773 56.751 54.840 0.230 0.000 0.752 230 L CB -0.683 41.469 42.059 0.155 0.000 0.899 230 L HN 0.216 nan 8.230 nan 0.000 0.433 231 A N -0.761 122.157 122.820 0.164 0.000 1.969 231 A HA -0.232 4.074 4.320 -0.023 0.000 0.218 231 A C 2.426 180.046 177.584 0.060 0.000 1.169 231 A CA 1.897 54.007 52.037 0.121 0.000 0.635 231 A CB -0.498 18.565 19.000 0.106 0.000 0.810 231 A HN 0.500 nan 8.150 nan 0.000 0.445 232 K N -0.531 119.861 120.400 -0.012 0.000 2.044 232 K HA 0.003 4.309 4.320 -0.023 0.000 0.204 232 K C 1.788 178.310 176.600 -0.131 0.000 1.049 232 K CA 1.196 57.429 56.287 -0.089 0.000 0.945 232 K CB -0.198 32.190 32.500 -0.187 0.000 0.724 232 K HN 0.154 nan 8.250 nan 0.000 0.440 233 V N 1.167 120.960 119.914 -0.201 0.000 2.332 233 V HA -0.231 3.875 4.120 -0.023 0.000 0.248 233 V C 1.746 177.657 176.094 -0.305 0.000 1.055 233 V CA 1.711 63.854 62.300 -0.262 0.000 1.038 233 V CB -0.502 31.156 31.823 -0.276 0.000 0.651 233 V HN 0.432 nan 8.190 nan 0.000 0.450 234 H N -0.693 118.374 119.070 -0.006 0.000 2.549 234 H HA 0.226 4.769 4.556 -0.023 0.000 0.279 234 H C 0.551 175.883 175.328 0.006 0.000 1.018 234 H CA -0.093 55.961 56.048 0.009 0.000 1.175 234 H CB 0.012 29.788 29.762 0.024 0.000 1.485 234 H HN 0.431 nan 8.280 nan 0.000 0.543 235 N N 1.267 120.007 118.700 0.067 0.000 2.725 235 N HA -0.187 4.539 4.740 -0.023 0.000 0.251 235 N C 1.056 176.603 175.510 0.061 0.000 1.031 235 N CA 0.252 53.329 53.050 0.046 0.000 0.720 235 N CB -1.369 37.135 38.487 0.029 0.000 0.930 235 N HN 0.426 nan 8.380 nan 0.000 0.543 236 L N -1.094 120.175 121.223 0.075 0.000 2.217 236 L HA -0.040 4.287 4.340 -0.023 0.000 0.211 236 L C 1.431 178.317 176.870 0.026 0.000 1.107 236 L CA 0.958 55.831 54.840 0.055 0.000 0.783 236 L CB -0.055 42.043 42.059 0.066 0.000 0.919 236 L HN 0.293 nan 8.230 nan 0.000 0.442 247 A N 1.908 124.768 122.820 0.066 0.000 2.070 247 A HA 0.132 4.438 4.320 -0.023 0.000 0.220 247 A C 1.206 178.818 177.584 0.047 0.000 1.159 247 A CA 0.932 52.998 52.037 0.047 0.000 0.656 247 A CB -0.488 18.531 19.000 0.031 0.000 0.800 247 A HN 0.563 nan 8.150 nan 0.000 0.453 248 N N 0.254 118.987 118.700 0.054 0.000 2.422 248 N HA 0.096 4.822 4.740 -0.023 0.000 0.264 248 N C 0.594 176.152 175.510 0.081 0.000 1.063 248 N CA -0.065 53.020 53.050 0.057 0.000 0.959 248 N CB 0.808 39.322 38.487 0.046 0.000 1.087 248 N HN 0.298 nan 8.380 nan 0.000 0.483 249 K N 2.671 123.102 120.400 0.053 0.000 1.987 249 K HA -0.244 4.063 4.320 -0.023 0.000 0.216 249 K C 1.358 177.980 176.600 0.037 0.000 1.051 249 K CA 1.583 57.893 56.287 0.038 0.000 0.942 249 K CB -0.132 32.383 32.500 0.025 0.000 0.722 249 K HN 0.687 nan 8.250 nan 0.000 0.444 250 E N 0.381 120.606 120.200 0.041 0.000 2.169 250 E HA -0.303 4.034 4.350 -0.023 0.000 0.202 250 E C 2.138 178.765 176.600 0.044 0.000 1.016 250 E CA 1.424 57.844 56.400 0.034 0.000 0.817 250 E CB -0.089 29.636 29.700 0.040 0.000 0.736 250 E HN 0.394 nan 8.360 nan 0.000 0.462 251 H N -0.563 118.503 119.070 -0.008 0.000 2.395 251 H HA 0.018 4.560 4.556 -0.023 0.000 0.299 251 H C 1.876 177.194 175.328 -0.017 0.000 1.070 251 H CA 1.338 57.383 56.048 -0.006 0.000 1.356 251 H CB 0.068 29.831 29.762 0.002 0.000 1.401 251 H HN 0.282 nan 8.280 nan 0.000 0.524 252 A N 0.676 123.490 122.820 -0.010 0.000 1.933 252 A HA -0.098 4.208 4.320 -0.023 0.000 0.218 252 A C 2.767 180.259 177.584 -0.153 0.000 1.175 252 A CA 1.532 53.520 52.037 -0.083 0.000 0.628 252 A CB -0.837 18.151 19.000 -0.020 0.000 0.814 252 A HN 0.296 nan 8.150 nan 0.000 0.444 253 V N -0.118 119.734 119.914 -0.104 0.000 2.427 253 V HA -0.253 3.853 4.120 -0.023 0.000 0.248 253 V C 2.467 178.486 176.094 -0.126 0.000 1.051 253 V CA 2.225 64.464 62.300 -0.101 0.000 1.048 253 V CB -0.719 31.068 31.823 -0.060 0.000 0.666 253 V HN 0.749 nan 8.190 nan 0.000 0.456 254 E N 0.137 120.251 120.200 -0.145 0.000 2.051 254 E HA -0.191 4.145 4.350 -0.023 0.000 0.192 254 E C 2.219 178.712 176.600 -0.179 0.000 0.991 254 E CA 1.680 57.991 56.400 -0.148 0.000 0.799 254 E CB -0.021 29.584 29.700 -0.158 0.000 0.748 254 E HN 0.418 nan 8.360 nan 0.000 0.449 255 V N 0.509 120.260 119.914 -0.273 0.000 2.261 255 V HA -0.352 3.755 4.120 -0.023 0.000 0.246 255 V C 2.561 178.552 176.094 -0.172 0.000 1.047 255 V CA 1.759 63.931 62.300 -0.213 0.000 1.015 255 V CB -0.554 31.126 31.823 -0.238 0.000 0.642 255 V HN 0.542 nan 8.190 nan 0.000 0.446 256 C N -0.185 118.963 119.300 -0.253 0.000 2.413 256 C HA -0.173 4.274 4.460 -0.023 0.000 0.276 256 C C 3.009 177.919 174.990 -0.133 0.000 1.248 256 C CA 1.771 60.623 59.018 -0.276 0.000 1.742 256 C CB -1.330 26.240 27.740 -0.283 0.000 2.017 256 C HN 0.649 nan 8.230 nan 0.000 0.481 257 T N 0.335 114.826 114.554 -0.105 0.000 2.746 257 T HA -0.066 4.271 4.350 -0.023 0.000 0.267 257 T C 1.951 176.625 174.700 -0.042 0.000 1.039 257 T CA 1.765 63.827 62.100 -0.064 0.000 1.142 257 T CB -0.563 68.270 68.868 -0.059 0.000 0.866 257 T HN 0.702 nan 8.240 nan 0.000 0.444 258 G N 0.925 109.699 108.800 -0.043 0.000 2.408 258 G HA2 0.036 3.982 3.960 -0.023 0.000 0.217 258 G HA3 0.036 3.982 3.960 -0.023 0.000 0.217 258 G C 1.816 176.719 174.900 0.004 0.000 1.150 258 G CA 0.751 45.841 45.100 -0.016 0.000 0.776 258 G HN 0.570 nan 8.290 nan 0.000 0.542 259 A N 0.487 123.319 122.820 0.021 0.000 1.969 259 A HA 0.083 4.389 4.320 -0.023 0.000 0.218 259 A C 2.289 179.895 177.584 0.037 0.000 1.169 259 A CA 1.479 53.558 52.037 0.069 0.000 0.635 259 A CB -0.381 18.747 19.000 0.214 0.000 0.810 259 A HN 0.421 nan 8.150 nan 0.000 0.445 260 L N -0.381 120.850 121.223 0.014 0.000 2.187 260 L HA -0.115 4.211 4.340 -0.023 0.000 0.213 260 L C 2.260 179.131 176.870 0.002 0.000 1.100 260 L CA 2.067 56.912 54.840 0.007 0.000 0.765 260 L CB -0.524 41.532 42.059 -0.005 0.000 0.904 260 L HN 0.354 nan 8.230 nan 0.000 0.437 261 R N -0.484 120.014 120.500 -0.004 0.000 2.148 261 R HA -0.036 4.290 4.340 -0.023 0.000 0.227 261 R C 1.967 178.258 176.300 -0.015 0.000 1.103 261 R CA 1.369 57.465 56.100 -0.007 0.000 0.983 261 R CB -0.649 29.648 30.300 -0.005 0.000 0.874 261 R HN 0.491 nan 8.270 nan 0.000 0.451 262 L N -0.280 120.927 121.223 -0.028 0.000 2.376 262 L HA -0.076 4.250 4.340 -0.023 0.000 0.219 262 L C 1.197 178.048 176.870 -0.031 0.000 1.133 262 L CA 0.410 55.215 54.840 -0.057 0.000 0.816 262 L CB -0.204 41.778 42.059 -0.129 0.000 0.933 262 L HN 0.158 nan 8.230 nan 0.000 0.449 263 L N -1.185 120.032 121.223 -0.010 0.000 2.357 263 L HA -0.001 4.326 4.340 -0.023 0.000 0.211 263 L C 2.543 179.413 176.870 -0.001 0.000 1.075 263 L CA 1.504 56.348 54.840 0.006 0.000 0.830 263 L CB -0.567 41.505 42.059 0.021 0.000 0.996 263 L HN 0.260 nan 8.230 nan 0.000 0.467 264 T N -4.472 110.080 114.554 -0.003 0.000 3.015 264 T HA 0.334 4.671 4.350 -0.023 0.000 0.250 264 T C 1.347 176.040 174.700 -0.011 0.000 1.057 264 T CA 0.433 62.531 62.100 -0.004 0.000 1.066 264 T CB 0.185 69.054 68.868 0.002 0.000 0.959 264 T HN 0.212 nan 8.240 nan 0.000 0.488 265 A N 0.778 123.590 122.820 -0.013 0.000 2.861 265 A HA 0.091 4.397 4.320 -0.023 0.000 0.261 265 A C 1.976 179.556 177.584 -0.007 0.000 1.351 265 A CA 1.469 53.499 52.037 -0.012 0.000 0.904 265 A CB -2.349 16.640 19.000 -0.019 0.000 1.076 265 A HN 2.177 nan 8.150 nan 0.000 0.729 266 G N -3.128 105.670 108.800 -0.005 0.000 2.179 266 G HA2 -0.244 3.703 3.960 -0.023 0.000 0.260 266 G HA3 -0.244 3.703 3.960 -0.023 0.000 0.260 266 G C 0.018 174.917 174.900 -0.002 0.000 0.977 266 G CA 1.091 46.190 45.100 -0.003 0.000 0.641 266 G HN 1.334 nan 8.290 nan 0.000 0.533 267 Q N -0.429 119.370 119.800 -0.003 0.000 2.194 267 Q HA 0.574 4.900 4.340 -0.023 0.000 0.245 267 Q C -0.414 175.588 176.000 0.003 0.000 0.993 267 Q CA -0.828 54.975 55.803 -0.001 0.000 0.930 267 Q CB 1.270 30.006 28.738 -0.003 0.000 1.238 267 Q HN 0.270 nan 8.270 nan 0.000 0.486 268 N N -0.251 118.452 118.700 0.005 0.000 2.623 268 N HA 0.106 4.832 4.740 -0.023 0.000 0.256 268 N C 0.013 175.530 175.510 0.012 0.000 1.045 268 N CA -0.064 52.992 53.050 0.009 0.000 0.863 268 N CB 0.829 39.321 38.487 0.008 0.000 1.182 268 N HN 0.540 nan 8.380 nan 0.000 0.523 269 T N -0.122 114.442 114.554 0.017 0.000 3.113 269 T HA 0.203 4.539 4.350 -0.023 0.000 0.256 269 T C 1.429 176.139 174.700 0.017 0.000 1.131 269 T CA 0.508 62.620 62.100 0.020 0.000 1.074 269 T CB -0.232 68.656 68.868 0.034 0.000 0.944 269 T HN 0.632 nan 8.240 nan 0.000 0.516 270 G N 1.149 109.960 108.800 0.018 0.000 2.184 270 G HA2 -0.104 3.842 3.960 -0.023 0.000 0.264 270 G HA3 -0.104 3.842 3.960 -0.023 0.000 0.264 270 G C 0.342 175.255 174.900 0.022 0.000 0.975 270 G CA 0.044 45.154 45.100 0.017 0.000 0.642 270 G HN 1.183 nan 8.290 nan 0.000 0.536 271 A N -0.152 122.685 122.820 0.029 0.000 2.257 271 A HA 0.750 5.057 4.320 -0.023 0.000 0.289 271 A C 0.855 178.468 177.584 0.048 0.000 1.095 271 A CA 0.776 52.836 52.037 0.039 0.000 0.836 271 A CB 0.312 19.341 19.000 0.048 0.000 1.111 271 A HN 0.816 nan 8.150 nan 0.000 0.497 272 T N 2.557 117.146 114.554 0.059 0.000 2.871 272 T HA 0.234 4.570 4.350 -0.023 0.000 0.296 272 T C -0.180 174.557 174.700 0.062 0.000 0.998 272 T CA 0.542 62.680 62.100 0.063 0.000 1.162 272 T CB -0.154 68.760 68.868 0.077 0.000 0.947 272 T HN 0.410 nan 8.240 nan 0.000 0.536 273 K N 3.250 123.681 120.400 0.052 0.000 2.668 273 K HA 0.519 4.825 4.320 -0.023 0.000 0.246 273 K C -1.334 175.287 176.600 0.035 0.000 0.976 273 K CA -0.675 55.636 56.287 0.041 0.000 0.902 273 K CB 2.088 34.609 32.500 0.035 0.000 1.172 273 K HN 0.449 nan 8.250 nan 0.000 0.452 274 L N 2.375 123.605 121.223 0.011 0.000 2.513 274 L HA 0.544 4.871 4.340 -0.023 0.000 0.261 274 L C -1.473 175.365 176.870 -0.054 0.000 0.945 274 L CA -0.840 54.001 54.840 0.002 0.000 0.848 274 L CB 2.192 44.263 42.059 0.019 0.000 1.334 274 L HN 0.297 nan 8.230 nan 0.000 0.407 275 V N 2.611 122.508 119.914 -0.029 0.000 2.448 275 V HA 0.865 4.972 4.120 -0.023 0.000 0.295 275 V C -0.969 175.093 176.094 -0.052 0.000 1.025 275 V CA -0.608 61.680 62.300 -0.021 0.000 0.859 275 V CB 1.557 33.385 31.823 0.007 0.000 0.988 275 V HN 0.524 nan 8.190 nan 0.000 0.431 276 V N 6.465 126.364 119.914 -0.025 0.000 2.409 276 V HA 0.518 4.624 4.120 -0.023 0.000 0.291 276 V C -0.067 176.104 176.094 0.128 0.000 1.020 276 V CA -0.396 61.930 62.300 0.044 0.000 0.848 276 V CB 1.645 33.517 31.823 0.081 0.000 0.990 276 V HN 1.035 nan 8.190 nan 0.000 0.430 277 M N 5.679 125.259 119.600 -0.033 0.000 2.072 277 M HA 0.454 4.921 4.480 -0.023 0.000 0.331 277 M C 0.146 176.432 176.300 -0.024 0.000 1.004 277 M CA -0.308 54.969 55.300 -0.038 0.000 0.952 277 M CB 1.525 33.901 32.600 -0.373 0.000 1.511 277 M HN 0.851 nan 8.290 nan 0.000 0.422 278 T N 2.448 116.976 114.554 -0.043 0.000 2.904 278 T HA 0.488 4.824 4.350 -0.023 0.000 0.290 278 T C 0.170 174.822 174.700 -0.078 0.000 1.018 278 T CA -0.615 61.370 62.100 -0.192 0.000 1.075 278 T CB 1.028 69.661 68.868 -0.393 0.000 0.986 278 T HN 0.855 nan 8.240 nan 0.000 0.523 279 R N 1.370 121.820 120.500 -0.082 0.000 2.711 279 R HA 0.407 4.733 4.340 -0.023 0.000 0.350 279 R C 1.358 177.621 176.300 -0.061 0.000 1.146 279 R CA -0.168 55.910 56.100 -0.038 0.000 1.190 279 R CB 0.341 30.637 30.300 -0.006 0.000 1.312 279 R HN 1.122 nan 8.270 nan 0.000 0.635 280 G N 1.359 110.088 108.800 -0.119 0.000 2.620 280 G HA2 -0.409 3.537 3.960 -0.023 0.000 0.315 280 G HA3 -0.409 3.537 3.960 -0.023 0.000 0.315 280 G C 0.712 175.484 174.900 -0.215 0.000 1.179 280 G CA 0.530 45.496 45.100 -0.224 0.000 0.971 280 G HN 0.507 nan 8.290 nan 0.000 0.544 281 H N 1.809 120.880 119.070 0.002 0.000 2.448 281 H HA 0.094 4.636 4.556 -0.023 0.000 0.292 281 H C 1.591 176.925 175.328 0.010 0.000 1.035 281 H CA 1.003 57.056 56.048 0.007 0.000 1.349 281 H CB -0.419 29.349 29.762 0.010 0.000 1.425 281 H HN 0.433 nan 8.280 nan 0.000 0.539 282 N N 2.326 121.095 118.700 0.114 0.000 2.415 282 N HA 0.052 4.778 4.740 -0.023 0.000 0.248 282 N C -2.445 173.094 175.510 0.048 0.000 1.271 282 N CA -0.859 52.235 53.050 0.073 0.000 0.913 282 N CB -0.028 38.492 38.487 0.055 0.000 1.129 282 N HN 0.044 nan 8.380 nan 0.000 0.444 283 P HA -0.022 nan 4.420 nan 0.000 0.267 283 P C -0.594 176.728 177.300 0.037 0.000 1.200 283 P CA -0.033 63.097 63.100 0.050 0.000 0.772 283 P CB 0.494 32.225 31.700 0.052 0.000 0.855 284 V N 4.521 124.466 119.914 0.053 0.000 2.637 284 V HA 0.103 4.210 4.120 -0.023 0.000 0.296 284 V C 0.606 176.739 176.094 0.065 0.000 1.046 284 V CA 0.359 62.687 62.300 0.047 0.000 1.066 284 V CB 0.158 32.051 31.823 0.117 0.000 0.968 284 V HN 0.368 nan 8.190 nan 0.000 0.483 285 I N 3.529 124.116 120.570 0.028 0.000 2.509 285 I HA 0.770 4.926 4.170 -0.023 0.000 0.293 285 I C 0.142 176.265 176.117 0.011 0.000 1.020 285 I CA -0.323 60.987 61.300 0.017 0.000 1.088 285 I CB 1.599 39.576 38.000 -0.038 0.000 1.267 285 I HN 0.741 nan 8.210 nan 0.000 0.430 286 A N 4.711 127.573 122.820 0.069 0.000 2.515 286 A HA 0.922 5.228 4.320 -0.023 0.000 0.298 286 A C -1.088 176.552 177.584 0.092 0.000 1.059 286 A CA -0.588 51.501 52.037 0.086 0.000 0.698 286 A CB 1.905 21.018 19.000 0.188 0.000 1.289 286 A HN 0.789 nan 8.150 nan 0.000 0.404 287 A N 1.249 124.092 122.820 0.038 0.000 2.330 287 A HA 0.754 5.060 4.320 -0.023 0.000 0.313 287 A C -0.479 177.143 177.584 0.062 0.000 1.124 287 A CA -0.330 51.718 52.037 0.019 0.000 0.774 287 A CB 0.887 19.863 19.000 -0.041 0.000 1.198 287 A HN 0.924 nan 8.150 nan 0.000 0.465 288 E N 1.746 121.993 120.200 0.079 0.000 2.312 288 E HA 0.494 4.830 4.350 -0.023 0.000 0.267 288 E C -1.082 175.548 176.600 0.050 0.000 0.894 288 E CA -0.546 55.913 56.400 0.098 0.000 0.773 288 E CB 1.537 31.365 29.700 0.214 0.000 1.241 288 E HN 0.654 nan 8.360 nan 0.000 0.432 289 Q N 3.226 123.054 119.800 0.047 0.000 2.363 289 Q HA 0.244 4.570 4.340 -0.023 0.000 0.265 289 Q C -0.817 175.206 176.000 0.038 0.000 1.032 289 Q CA -0.636 55.185 55.803 0.030 0.000 0.746 289 Q CB 1.168 29.918 28.738 0.020 0.000 1.237 289 Q HN 0.757 nan 8.270 nan 0.000 0.475 290 T N -0.095 114.481 114.554 0.037 0.000 2.748 290 T HA 0.247 4.584 4.350 -0.023 0.000 0.304 290 T C 1.333 176.049 174.700 0.027 0.000 1.041 290 T CA 0.098 62.220 62.100 0.037 0.000 1.033 290 T CB 1.011 69.899 68.868 0.034 0.000 0.995 290 T HN 0.617 nan 8.240 nan 0.000 0.536 291 A N 0.252 123.087 122.820 0.025 0.000 2.131 291 A HA -0.112 4.194 4.320 -0.023 0.000 0.220 291 A C 2.103 179.696 177.584 0.014 0.000 1.158 291 A CA 1.674 53.722 52.037 0.019 0.000 0.665 291 A CB -1.014 17.996 19.000 0.017 0.000 0.795 291 A HN 1.029 nan 8.150 nan 0.000 0.460 292 D N -0.876 119.532 120.400 0.014 0.000 2.178 292 D HA -0.005 4.622 4.640 -0.023 0.000 0.202 292 D C 1.425 177.730 176.300 0.008 0.000 0.974 292 D CA 1.843 55.849 54.000 0.010 0.000 0.841 292 D CB -0.201 40.605 40.800 0.010 0.000 0.953 292 D HN 0.652 nan 8.370 nan 0.000 0.478 293 G N -0.061 108.744 108.800 0.010 0.000 2.184 293 G HA2 -0.206 3.740 3.960 -0.023 0.000 0.206 293 G HA3 -0.206 3.740 3.960 -0.023 0.000 0.206 293 G C 0.410 175.312 174.900 0.004 0.000 0.995 293 G CA 0.542 45.646 45.100 0.007 0.000 0.651 293 G HN 0.605 nan 8.290 nan 0.000 0.511 294 T N 0.347 114.903 114.554 0.003 0.000 2.928 294 T HA 0.597 4.934 4.350 -0.023 0.000 0.284 294 T C 0.480 175.177 174.700 -0.005 0.000 1.008 294 T CA -0.034 62.065 62.100 -0.003 0.000 1.057 294 T CB 1.474 70.338 68.868 -0.006 0.000 1.018 294 T HN 0.588 nan 8.240 nan 0.000 0.493 295 V N 4.643 124.548 119.914 -0.015 0.000 2.509 295 V HA 0.550 4.657 4.120 -0.023 0.000 0.284 295 V C -0.113 175.953 176.094 -0.047 0.000 1.047 295 V CA -0.443 61.843 62.300 -0.023 0.000 0.952 295 V CB 1.455 33.263 31.823 -0.025 0.000 0.988 295 V HN 0.722 nan 8.190 nan 0.000 0.469 296 V N 4.700 124.572 119.914 -0.069 0.000 2.709 296 V HA 0.495 4.602 4.120 -0.023 0.000 0.308 296 V C -0.447 175.508 176.094 -0.231 0.000 1.062 296 V CA -0.648 61.556 62.300 -0.159 0.000 0.901 296 V CB 2.311 34.017 31.823 -0.195 0.000 1.003 296 V HN 0.583 nan 8.190 nan 0.000 0.425 297 V N 4.125 123.883 119.914 -0.260 0.000 2.398 297 V HA 0.516 4.622 4.120 -0.023 0.000 0.286 297 V C -0.484 175.435 176.094 -0.292 0.000 1.026 297 V CA -0.612 61.567 62.300 -0.202 0.000 0.868 297 V CB 1.414 33.177 31.823 -0.101 0.000 0.982 297 V HN 0.816 nan 8.190 nan 0.000 0.443 298 H N 3.598 122.678 119.070 0.016 0.000 2.472 298 H HA 0.587 5.130 4.556 -0.022 0.000 0.338 298 H C -0.642 174.708 175.328 0.036 0.000 1.133 298 H CA -0.489 55.579 56.048 0.034 0.000 1.216 298 H CB 2.522 32.320 29.762 0.059 0.000 1.497 298 H HN 0.676 nan 8.280 nan 0.000 0.500 299 E N 2.406 122.701 120.200 0.158 0.000 2.260 299 E HA 0.402 4.738 4.350 -0.023 0.000 0.266 299 E C -1.706 174.960 176.600 0.110 0.000 0.887 299 E CA -0.653 55.811 56.400 0.106 0.000 0.777 299 E CB 1.715 31.452 29.700 0.062 0.000 1.205 299 E HN 0.264 nan 8.360 nan 0.000 0.414 300 V N 3.401 123.382 119.914 0.112 0.000 2.482 300 V HA 0.469 4.575 4.120 -0.023 0.000 0.295 300 V C 0.627 176.779 176.094 0.096 0.000 1.026 300 V CA -0.718 61.646 62.300 0.108 0.000 0.856 300 V CB 1.580 33.484 31.823 0.134 0.000 1.001 300 V HN 0.773 nan 8.190 nan 0.000 0.424 301 G N 3.026 111.873 108.800 0.079 0.000 2.544 301 G HA2 0.427 4.373 3.960 -0.023 0.000 0.242 301 G HA3 0.427 4.373 3.960 -0.023 0.000 0.242 301 G C -0.423 174.526 174.900 0.082 0.000 1.247 301 G CA -0.220 44.922 45.100 0.071 0.000 0.840 301 G HN 0.601 nan 8.290 nan 0.000 0.578 302 V N 3.402 123.364 119.914 0.080 0.000 2.333 302 V HA 0.217 4.324 4.120 -0.023 0.000 0.274 302 V C -1.816 174.326 176.094 0.079 0.000 1.028 302 V CA -1.250 61.103 62.300 0.089 0.000 0.851 302 V CB 1.344 33.220 31.823 0.088 0.000 1.000 302 V HN 0.587 nan 8.190 nan 0.000 0.456 303 P HA 0.149 nan 4.420 nan 0.000 0.266 303 P C -0.279 177.056 177.300 0.059 0.000 1.215 303 P CA 0.159 63.294 63.100 0.057 0.000 0.763 303 P CB 0.513 32.244 31.700 0.052 0.000 0.806 304 V N 4.308 124.251 119.914 0.049 0.000 2.904 304 V HA 0.329 4.436 4.120 -0.023 0.000 0.305 304 V C 0.627 176.742 176.094 0.034 0.000 1.067 304 V CA -0.404 61.924 62.300 0.047 0.000 1.044 304 V CB 1.568 33.405 31.823 0.024 0.000 1.050 304 V HN 0.390 nan 8.190 nan 0.000 0.475 305 V N 0.365 120.300 119.914 0.034 0.000 2.815 305 V HA 0.915 5.021 4.120 -0.023 0.000 0.314 305 V C 0.239 176.342 176.094 0.016 0.000 1.064 305 V CA -1.155 61.159 62.300 0.024 0.000 0.952 305 V CB 1.328 33.167 31.823 0.026 0.000 1.020 305 V HN 1.113 nan 8.190 nan 0.000 0.439 306 A N 2.365 125.192 122.820 0.010 0.000 2.567 306 A HA 0.522 4.828 4.320 -0.023 0.000 0.240 306 A C 1.691 179.279 177.584 0.006 0.000 1.053 306 A CA 0.430 52.470 52.037 0.005 0.000 0.755 306 A CB -0.010 18.992 19.000 0.004 0.000 0.978 306 A HN 2.120 nan 8.150 nan 0.000 0.507 307 A N 2.183 125.004 122.820 0.001 0.000 2.032 307 A HA -0.212 4.094 4.320 -0.023 0.000 0.221 307 A C 1.790 179.379 177.584 0.007 0.000 1.165 307 A CA 1.896 53.936 52.037 0.004 0.000 0.645 307 A CB -0.630 18.367 19.000 -0.004 0.000 0.807 307 A HN 1.010 nan 8.150 nan 0.000 0.453 308 E N -0.314 119.889 120.200 0.005 0.000 2.409 308 E HA -0.129 4.207 4.350 -0.023 0.000 0.198 308 E C 1.535 178.139 176.600 0.007 0.000 1.024 308 E CA 1.173 57.577 56.400 0.005 0.000 0.861 308 E CB -0.143 29.559 29.700 0.004 0.000 0.788 308 E HN 0.632 nan 8.360 nan 0.000 0.521 309 K N 0.522 120.927 120.400 0.009 0.000 2.308 309 K HA 0.218 4.524 4.320 -0.023 0.000 0.197 309 K C 0.557 177.163 176.600 0.009 0.000 1.049 309 K CA -0.093 56.201 56.287 0.011 0.000 0.991 309 K CB 0.408 32.916 32.500 0.013 0.000 0.836 309 K HN 0.116 nan 8.250 nan 0.000 0.500 310 I N 2.607 123.183 120.570 0.010 0.000 2.680 310 I HA -0.132 4.024 4.170 -0.023 0.000 0.286 310 I C 1.026 177.142 176.117 -0.002 0.000 1.144 310 I CA -0.032 61.271 61.300 0.005 0.000 1.370 310 I CB 0.592 38.605 38.000 0.021 0.000 1.420 310 I HN -0.084 nan 8.210 nan 0.000 0.540 311 V N 4.194 124.098 119.914 -0.017 0.000 2.627 311 V HA 0.079 4.185 4.120 -0.023 0.000 0.239 311 V C 0.279 176.355 176.094 -0.030 0.000 1.077 311 V CA 0.837 63.127 62.300 -0.018 0.000 1.103 311 V CB -0.014 31.802 31.823 -0.011 0.000 0.802 311 V HN 0.777 nan 8.190 nan 0.000 0.482 312 D N -0.338 120.025 120.400 -0.062 0.000 2.479 312 D HA 0.228 4.855 4.640 -0.023 0.000 0.246 312 D C 0.818 177.077 176.300 -0.068 0.000 1.336 312 D CA 0.400 54.364 54.000 -0.060 0.000 0.967 312 D CB 1.745 42.502 40.800 -0.072 0.000 1.275 312 D HN 0.235 nan 8.370 nan 0.000 0.577 313 T N 0.410 114.944 114.554 -0.032 0.000 3.118 313 T HA 0.052 4.389 4.350 -0.023 0.000 0.260 313 T C 0.577 175.275 174.700 -0.004 0.000 1.139 313 T CA -0.001 62.086 62.100 -0.022 0.000 1.085 313 T CB -0.564 68.299 68.868 -0.009 0.000 0.934 313 T HN 0.347 nan 8.240 nan 0.000 0.518 314 N N 1.476 120.178 118.700 0.003 0.000 2.452 314 N HA 0.387 5.114 4.740 -0.023 0.000 0.266 314 N C 1.055 176.620 175.510 0.091 0.000 1.209 314 N CA 0.453 53.526 53.050 0.038 0.000 0.929 314 N CB 0.266 38.772 38.487 0.032 0.000 1.063 314 N HN 0.521 nan 8.380 nan 0.000 0.472 315 G N 1.162 110.046 108.800 0.140 0.000 2.179 315 G HA2 -0.314 3.632 3.960 -0.023 0.000 0.220 315 G HA3 -0.314 3.632 3.960 -0.023 0.000 0.220 315 G C 0.967 176.034 174.900 0.278 0.000 0.990 315 G CA 0.203 45.483 45.100 0.300 0.000 0.646 315 G HN 0.686 nan 8.290 nan 0.000 0.517 316 A N 0.526 123.423 122.820 0.128 0.000 1.883 316 A HA 0.258 4.564 4.320 -0.023 0.000 0.217 316 A C 2.820 180.492 177.584 0.147 0.000 1.186 316 A CA 2.594 54.690 52.037 0.098 0.000 0.624 316 A CB -1.110 17.911 19.000 0.036 0.000 0.822 316 A HN 1.643 nan 8.150 nan 0.000 0.444 317 G N -0.363 108.505 108.800 0.113 0.000 2.422 317 G HA2 -0.226 3.721 3.960 -0.023 0.000 0.218 317 G HA3 -0.226 3.721 3.960 -0.023 0.000 0.218 317 G C 1.110 176.098 174.900 0.147 0.000 1.146 317 G CA 1.225 46.392 45.100 0.111 0.000 0.769 317 G HN 0.481 nan 8.290 nan 0.000 0.547 318 D N 1.090 121.573 120.400 0.139 0.000 2.117 318 D HA -0.022 4.605 4.640 -0.023 0.000 0.198 318 D C 2.796 179.181 176.300 0.143 0.000 0.982 318 D CA 1.195 55.237 54.000 0.070 0.000 0.828 318 D CB -0.452 40.289 40.800 -0.097 0.000 0.967 318 D HN 0.316 nan 8.370 nan 0.000 0.464 319 A N 0.466 123.486 122.820 0.333 0.000 1.930 319 A HA -0.143 4.163 4.320 -0.023 0.000 0.217 319 A C 2.084 179.751 177.584 0.138 0.000 1.175 319 A CA 0.865 53.072 52.037 0.284 0.000 0.627 319 A CB -0.967 18.141 19.000 0.179 0.000 0.815 319 A HN 0.237 nan 8.150 nan 0.000 0.443 320 F N 0.838 120.803 119.950 0.024 0.000 2.095 320 F HA -0.186 4.326 4.527 -0.024 0.000 0.298 320 F C 2.206 177.961 175.800 -0.074 0.000 1.104 320 F CA 2.168 60.170 58.000 0.004 0.000 1.232 320 F CB -0.353 38.652 39.000 0.008 0.000 0.987 320 F HN 0.029 nan 8.300 nan 0.000 0.475 321 V N 0.538 120.355 119.914 -0.162 0.000 2.343 321 V HA -0.235 3.872 4.120 -0.023 0.000 0.247 321 V C 2.762 178.580 176.094 -0.459 0.000 1.051 321 V CA 1.914 63.847 62.300 -0.612 0.000 1.036 321 V CB -1.669 29.706 31.823 -0.747 0.000 0.654 321 V HN 0.575 nan 8.190 nan 0.000 0.451 322 G N 0.081 108.730 108.800 -0.251 0.000 2.440 322 G HA2 -0.171 3.776 3.960 -0.023 0.000 0.218 322 G HA3 -0.171 3.776 3.960 -0.023 0.000 0.218 322 G C 1.622 176.481 174.900 -0.068 0.000 1.154 322 G CA 0.965 45.980 45.100 -0.143 0.000 0.767 322 G HN 0.585 nan 8.290 nan 0.000 0.552 323 G N 0.105 108.857 108.800 -0.080 0.000 2.408 323 G HA2 -0.141 3.805 3.960 -0.023 0.000 0.217 323 G HA3 -0.141 3.805 3.960 -0.023 0.000 0.217 323 G C 1.604 176.480 174.900 -0.040 0.000 1.150 323 G CA 0.811 45.890 45.100 -0.034 0.000 0.776 323 G HN 0.334 nan 8.290 nan 0.000 0.542 324 F N 1.243 120.986 119.950 -0.345 0.000 2.102 324 F HA 0.064 4.576 4.527 -0.025 0.000 0.298 324 F C 2.444 178.163 175.800 -0.134 0.000 1.105 324 F CA 1.058 58.882 58.000 -0.293 0.000 1.239 324 F CB -0.201 38.549 39.000 -0.417 0.000 0.991 324 F HN 0.027 nan 8.300 nan 0.000 0.474 325 L N -1.086 120.242 121.223 0.175 0.000 2.046 325 L HA -0.244 4.083 4.340 -0.023 0.000 0.208 325 L C 2.413 179.307 176.870 0.041 0.000 1.077 325 L CA 1.601 56.516 54.840 0.125 0.000 0.747 325 L CB -1.089 40.959 42.059 -0.019 0.000 0.896 325 L HN 0.270 nan 8.230 nan 0.000 0.432 326 Y N 1.044 121.310 120.300 -0.057 0.000 2.114 326 Y HA -0.287 4.254 4.550 -0.014 0.000 0.284 326 Y C 2.493 178.346 175.900 -0.079 0.000 1.143 326 Y CA 1.361 59.427 58.100 -0.057 0.000 1.135 326 Y CB -0.451 37.974 38.460 -0.058 0.000 0.980 326 Y HN 0.077 nan 8.280 nan 0.000 0.499 327 A N 0.288 122.900 122.820 -0.347 0.000 1.933 327 A HA -0.186 4.121 4.320 -0.023 0.000 0.218 327 A C 2.213 179.561 177.584 -0.394 0.000 1.175 327 A CA 1.759 53.527 52.037 -0.448 0.000 0.628 327 A CB -1.253 17.555 19.000 -0.319 0.000 0.814 327 A HN 0.574 nan 8.150 nan 0.000 0.444 328 L N 0.847 121.890 121.223 -0.301 0.000 2.046 328 L HA -0.137 4.189 4.340 -0.023 0.000 0.208 328 L C 2.726 179.506 176.870 -0.149 0.000 1.077 328 L CA 2.704 57.434 54.840 -0.184 0.000 0.747 328 L CB -0.621 41.434 42.059 -0.007 0.000 0.896 328 L HN 0.505 nan 8.230 nan 0.000 0.432 329 S N -1.773 113.824 115.700 -0.171 0.000 2.447 329 S HA -0.143 4.313 4.470 -0.023 0.000 0.233 329 S C 1.598 176.083 174.600 -0.192 0.000 1.006 329 S CA 0.690 58.806 58.200 -0.141 0.000 0.957 329 S CB -0.443 62.690 63.200 -0.111 0.000 0.773 329 S HN 0.590 nan 8.310 nan 0.000 0.507 330 Q N 0.582 120.197 119.800 -0.309 0.000 2.280 330 Q HA 0.292 4.619 4.340 -0.023 0.000 0.201 330 Q C 1.319 177.211 176.000 -0.181 0.000 0.890 330 Q CA 0.564 56.203 55.803 -0.274 0.000 0.947 330 Q CB 0.053 28.538 28.738 -0.421 0.000 1.081 330 Q HN 0.780 nan 8.270 nan 0.000 0.502 331 G N 1.647 110.353 108.800 -0.156 0.000 2.160 331 G HA2 -0.306 3.640 3.960 -0.023 0.000 0.251 331 G HA3 -0.306 3.640 3.960 -0.023 0.000 0.251 331 G C 0.061 174.889 174.900 -0.119 0.000 1.008 331 G CA 0.353 45.387 45.100 -0.111 0.000 0.724 331 G HN 0.273 nan 8.290 nan 0.000 0.514 332 K N 0.634 120.935 120.400 -0.166 0.000 2.149 332 K HA 0.475 4.781 4.320 -0.023 0.000 0.245 332 K C 1.485 177.991 176.600 -0.157 0.000 1.024 332 K CA 0.299 56.490 56.287 -0.160 0.000 0.899 332 K CB 0.327 32.708 32.500 -0.200 0.000 1.038 332 K HN 0.383 nan 8.250 nan 0.000 0.496 333 T N -2.433 112.041 114.554 -0.134 0.000 2.766 333 T HA 0.030 4.367 4.350 -0.023 0.000 0.295 333 T C 1.511 176.092 174.700 -0.198 0.000 1.024 333 T CA -0.856 61.170 62.100 -0.124 0.000 1.018 333 T CB 0.718 69.538 68.868 -0.080 0.000 1.002 333 T HN 0.203 nan 8.240 nan 0.000 0.532 334 V N 1.768 121.555 119.914 -0.212 0.000 2.287 334 V HA -0.177 3.930 4.120 -0.023 0.000 0.248 334 V C 2.845 178.785 176.094 -0.256 0.000 1.053 334 V CA 2.021 64.154 62.300 -0.279 0.000 1.027 334 V CB -0.872 30.669 31.823 -0.471 0.000 0.646 334 V HN 0.895 nan 8.190 nan 0.000 0.447 335 K N -0.437 119.836 120.400 -0.212 0.000 2.097 335 K HA -0.211 4.096 4.320 -0.023 0.000 0.206 335 K C 2.281 178.832 176.600 -0.081 0.000 1.049 335 K CA 1.551 57.786 56.287 -0.086 0.000 0.933 335 K CB -0.218 32.275 32.500 -0.012 0.000 0.717 335 K HN 0.558 nan 8.250 nan 0.000 0.442 336 Q N -0.006 119.720 119.800 -0.123 0.000 2.119 336 Q HA -0.142 4.184 4.340 -0.023 0.000 0.201 336 Q C 2.341 178.218 176.000 -0.205 0.000 0.972 336 Q CA 1.232 56.960 55.803 -0.125 0.000 0.847 336 Q CB -0.143 28.522 28.738 -0.122 0.000 0.903 336 Q HN 0.376 nan 8.270 nan 0.000 0.433 337 C N 0.357 119.432 119.300 -0.376 0.000 2.429 337 C HA -0.104 4.343 4.460 -0.023 0.000 0.277 337 C C 2.502 177.194 174.990 -0.497 0.000 1.262 337 C CA 0.432 59.033 59.018 -0.696 0.000 1.733 337 C CB -0.779 26.053 27.740 -1.513 0.000 2.010 337 C HN 0.477 nan 8.230 nan 0.000 0.483 338 I N 0.339 120.797 120.570 -0.187 0.000 2.315 338 I HA -0.242 3.914 4.170 -0.023 0.000 0.248 338 I C 2.535 178.731 176.117 0.131 0.000 1.117 338 I CA 1.565 62.972 61.300 0.178 0.000 1.404 338 I CB -0.380 37.813 38.000 0.323 0.000 1.071 338 I HN 0.352 nan 8.210 nan 0.000 0.419 339 M N -0.403 119.222 119.600 0.041 0.000 2.159 339 M HA -0.250 4.216 4.480 -0.023 0.000 0.263 339 M C 2.669 178.986 176.300 0.028 0.000 1.063 339 M CA 1.518 56.850 55.300 0.054 0.000 1.110 339 M CB -0.584 32.030 32.600 0.023 0.000 1.374 339 M HN 0.491 nan 8.290 nan 0.000 0.411 340 c N 0.640 119.217 118.600 -0.037 0.000 2.446 340 c HA -0.032 4.524 4.570 -0.023 0.000 0.277 340 c C 2.810 176.871 174.090 -0.048 0.000 1.275 340 c CA 1.295 57.608 56.329 -0.028 0.000 1.727 340 c CB -1.491 41.004 42.510 -0.025 0.000 2.010 340 c HN 0.670 nan 8.230 nan 0.000 0.486 341 G N 0.710 109.411 108.800 -0.164 0.000 2.418 341 G HA2 -0.220 3.726 3.960 -0.023 0.000 0.217 341 G HA3 -0.220 3.726 3.960 -0.023 0.000 0.217 341 G C 1.527 176.500 174.900 0.121 0.000 1.158 341 G CA 1.040 45.943 45.100 -0.329 0.000 0.771 341 G HN 0.597 nan 8.290 nan 0.000 0.545 342 N N 1.280 120.146 118.700 0.276 0.000 2.104 342 N HA -0.089 4.637 4.740 -0.023 0.000 0.190 342 N C 2.485 178.090 175.510 0.158 0.000 1.024 342 N CA 1.339 54.571 53.050 0.303 0.000 0.853 342 N CB -0.534 38.097 38.487 0.240 0.000 1.008 342 N HN 0.316 nan 8.380 nan 0.000 0.424 343 A N 0.342 123.219 122.820 0.095 0.000 1.933 343 A HA -0.123 4.184 4.320 -0.023 0.000 0.218 343 A C 2.635 180.240 177.584 0.034 0.000 1.175 343 A CA 1.205 53.273 52.037 0.052 0.000 0.628 343 A CB -0.899 18.119 19.000 0.031 0.000 0.814 343 A HN 0.433 nan 8.150 nan 0.000 0.444 344 C N -1.154 118.164 119.300 0.030 0.000 2.446 344 C HA 0.139 4.585 4.460 -0.023 0.000 0.277 344 C C 3.307 178.306 174.990 0.016 0.000 1.275 344 C CA 0.607 59.627 59.018 0.003 0.000 1.727 344 C CB -1.251 26.487 27.740 -0.004 0.000 2.010 344 C HN 0.705 nan 8.230 nan 0.000 0.486 345 A N 0.029 122.899 122.820 0.084 0.000 1.902 345 A HA -0.271 4.036 4.320 -0.023 0.000 0.217 345 A C 2.162 179.763 177.584 0.028 0.000 1.181 345 A CA 1.905 53.993 52.037 0.085 0.000 0.623 345 A CB -0.788 18.312 19.000 0.167 0.000 0.818 345 A HN 0.728 nan 8.150 nan 0.000 0.443 346 Q N -0.626 119.200 119.800 0.043 0.000 2.124 346 Q HA -0.256 4.070 4.340 -0.023 0.000 0.202 346 Q C 1.675 177.675 176.000 -0.001 0.000 0.977 346 Q CA 1.999 57.817 55.803 0.026 0.000 0.850 346 Q CB -0.205 28.559 28.738 0.042 0.000 0.901 346 Q HN 0.675 nan 8.270 nan 0.000 0.429 347 D N -0.834 119.561 120.400 -0.009 0.000 2.103 347 D HA -0.150 4.476 4.640 -0.023 0.000 0.199 347 D C 1.934 178.225 176.300 -0.016 0.000 0.978 347 D CA 1.670 55.667 54.000 -0.004 0.000 0.829 347 D CB 0.137 40.928 40.800 -0.015 0.000 0.981 347 D HN 0.261 nan 8.370 nan 0.000 0.464 348 V N 0.511 120.342 119.914 -0.139 0.000 2.626 348 V HA -0.128 3.978 4.120 -0.023 0.000 0.252 348 V C 2.157 177.908 176.094 -0.572 0.000 1.067 348 V CA 1.428 63.487 62.300 -0.403 0.000 1.081 348 V CB -1.241 30.270 31.823 -0.521 0.000 0.686 348 V HN 0.457 nan 8.190 nan 0.000 0.468 349 I N -1.494 118.911 120.570 -0.275 0.000 3.334 349 I HA 0.017 4.174 4.170 -0.023 0.000 0.282 349 I C 1.878 177.891 176.117 -0.173 0.000 1.313 349 I CA 0.949 62.125 61.300 -0.207 0.000 1.396 349 I CB -0.653 37.296 38.000 -0.085 0.000 1.054 349 I HN 0.316 nan 8.210 nan 0.000 0.495 350 Q N 1.935 121.640 119.800 -0.158 0.000 2.280 350 Q HA 0.170 4.496 4.340 -0.023 0.000 0.202 350 Q C -0.494 175.559 176.000 0.089 0.000 0.903 350 Q CA 0.068 55.874 55.803 0.005 0.000 0.948 350 Q CB 0.059 28.849 28.738 0.087 0.000 1.058 350 Q HN 0.749 nan 8.270 nan 0.000 0.493 351 H N -3.391 115.643 119.070 -0.060 0.000 3.094 351 H HA 0.290 4.837 4.556 -0.014 0.000 0.346 351 H C -1.064 174.230 175.328 -0.055 0.000 1.238 351 H CA -0.956 55.058 56.048 -0.058 0.000 1.209 351 H CB 0.331 30.050 29.762 -0.072 0.000 1.911 351 H HN -0.226 nan 8.280 nan 0.000 0.540 352 V N 1.487 121.416 119.914 0.026 0.000 2.715 352 V HA 0.466 4.573 4.120 -0.023 0.000 0.299 352 V C 1.194 177.301 176.094 0.023 0.000 1.054 352 V CA 1.295 63.589 62.300 -0.010 0.000 1.077 352 V CB 0.573 32.397 31.823 0.001 0.000 0.972 352 V HN 1.260 nan 8.190 nan 0.000 0.484 353 G N 3.464 112.269 108.800 0.008 0.000 2.705 353 G HA2 -0.177 3.769 3.960 -0.023 0.000 0.686 353 G HA3 -0.177 3.769 3.960 -0.023 0.000 0.686 353 G C -0.928 174.016 174.900 0.072 0.000 1.285 353 G CA -0.596 44.538 45.100 0.056 0.000 0.800 353 G HN 0.896 nan 8.290 nan 0.000 0.611 354 F N 2.960 122.902 119.950 -0.012 0.000 2.368 354 F HA 0.624 5.129 4.527 -0.036 0.000 0.362 354 F C 0.823 176.634 175.800 0.019 0.000 1.137 354 F CA 0.327 58.320 58.000 -0.011 0.000 1.161 354 F CB 0.720 39.699 39.000 -0.034 0.000 1.265 354 F HN 1.104 nan 8.300 nan 0.000 0.530 355 S N 5.802 121.458 115.700 -0.073 0.000 2.565 355 S HA 0.827 5.284 4.470 -0.023 0.000 0.269 355 S C -1.586 172.953 174.600 -0.101 0.000 1.153 355 S CA -1.010 57.174 58.200 -0.027 0.000 0.835 355 S CB 1.834 65.031 63.200 -0.005 0.000 1.122 355 S HN 0.517 nan 8.310 nan 0.000 0.462 356 L N 1.611 122.726 121.223 -0.180 0.000 2.424 356 L HA 0.724 5.050 4.340 -0.023 0.000 0.258 356 L C -0.318 176.369 176.870 -0.307 0.000 0.995 356 L CA -0.817 53.879 54.840 -0.239 0.000 0.821 356 L CB 2.708 44.628 42.059 -0.232 0.000 1.383 356 L HN 1.025 nan 8.230 nan 0.000 0.410 357 S N -0.534 114.995 115.700 -0.284 0.000 2.638 357 S HA 0.497 4.953 4.470 -0.023 0.000 0.298 357 S C 0.405 174.857 174.600 -0.246 0.000 1.111 357 S CA -0.650 57.400 58.200 -0.251 0.000 1.027 357 S CB 1.355 64.461 63.200 -0.156 0.000 1.064 357 S HN 0.417 nan 8.310 nan 0.000 0.525 358 F N 1.673 121.584 119.950 -0.065 0.000 2.407 358 F HA 0.062 4.582 4.527 -0.012 0.000 0.299 358 F C 1.971 177.736 175.800 -0.057 0.000 1.097 358 F CA 0.822 58.786 58.000 -0.059 0.000 1.422 358 F CB -0.658 38.314 39.000 -0.046 0.000 1.067 358 F HN 0.739 nan 8.300 nan 0.000 0.539 359 T N -2.198 112.417 114.554 0.103 0.000 2.907 359 T HA 0.254 4.590 4.350 -0.023 0.000 0.298 359 T C 0.779 175.482 174.700 0.006 0.000 1.017 359 T CA -0.198 61.929 62.100 0.046 0.000 1.118 359 T CB 1.199 70.079 68.868 0.021 0.000 0.948 359 T HN 0.154 nan 8.240 nan 0.000 0.531 360 S N 1.161 116.865 115.700 0.006 0.000 3.581 360 S HA -0.133 4.323 4.470 -0.023 0.000 0.354 360 S C 0.393 174.982 174.600 -0.019 0.000 1.059 360 S CA 0.060 58.256 58.200 -0.007 0.000 1.060 360 S CB -2.027 61.165 63.200 -0.013 0.000 0.908 360 S HN 0.755 nan 8.310 nan 0.000 0.475 361 L N 2.028 123.240 121.223 -0.018 0.000 2.456 361 L HA 0.265 4.591 4.340 -0.023 0.000 0.272 361 L C -0.387 176.458 176.870 -0.042 0.000 1.189 361 L CA -1.304 53.508 54.840 -0.047 0.000 0.846 361 L CB 0.100 42.126 42.059 -0.055 0.000 1.111 361 L HN 0.186 nan 8.230 nan 0.000 0.475 362 P HA 0.253 nan 4.420 nan 0.000 0.297 362 P C -0.265 177.021 177.300 -0.023 0.000 1.303 362 P CA -0.408 62.675 63.100 -0.027 0.000 0.753 362 P CB 0.568 32.256 31.700 -0.021 0.000 1.281 363 c N 0.000 118.608 118.600 0.013 0.000 2.653 363 c HA 0.000 4.556 4.570 -0.023 0.000 0.325 363 c CA 0.000 56.368 56.329 0.065 0.000 1.963 363 c CB 0.000 42.587 42.510 0.129 0.000 2.134 363 c HN 0.000 nan 8.230 nan 0.000 0.568