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 2gaa_1_A DATA FIRST_RESID 2 DATA SEQUENCE VDTHKLADDV LQLLDNRIED NYRVCVILVG SPGSGKSTIA EELXQIINEK DATA SEQUENCE YHTFLSEHPN VIEVNDRLKP MVNLVDSLKT LQPNKVAEMI ENQGLFKDHV DATA SEQUENCE EDVNFQPVKY SAXXXXXEEX TAVVARGGTA NAIRIAAXXX XXXXXXXXXX DATA SEQUENCE SINIAQIVPM DGFHLSRRCL DLFKDPQTAH KRRGSPSTFD SNNFLQLCKI DATA SEQUENCE LAKTSLXKVS XXXXXXSTSS VFEKLSKTFS QTIPDIFVPG FNHALKDPTP DATA SEQUENCE DQYCISKFTR IVILEGLYLL YDQENWKKIY KTLADTGALL VYKIDIDYEA DATA SEQUENCE TEERVAKRHL QSGLVTTIAE GREKFRSNDL LNGRDIDNHL IKVDNIVHIR DATA SEQUENCE NDH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.078 176.094 -0.026 0.000 1.182 2 V CA 0.000 62.272 62.300 -0.047 0.000 1.235 2 V CB 0.000 31.775 31.823 -0.080 0.000 1.184 3 D N 3.551 123.940 120.400 -0.018 0.000 2.411 3 D HA 0.265 4.910 4.640 0.009 0.000 0.225 3 D C 1.336 177.637 176.300 0.002 0.000 1.156 3 D CA 0.546 54.558 54.000 0.020 0.000 0.874 3 D CB 1.861 42.679 40.800 0.029 0.000 1.034 3 D HN 0.915 nan 8.370 nan 0.000 0.502 4 T N 1.058 115.618 114.554 0.010 0.000 2.951 4 T HA -0.153 4.202 4.350 0.009 0.000 0.268 4 T C 1.434 176.079 174.700 -0.092 0.000 1.073 4 T CA 1.067 63.123 62.100 -0.072 0.000 1.134 4 T CB -0.253 68.555 68.868 -0.100 0.000 0.884 4 T HN 0.393 nan 8.240 nan 0.000 0.479 5 H N 0.756 119.816 119.070 -0.017 0.000 2.428 5 H HA 0.231 4.795 4.556 0.013 0.000 0.296 5 H C 2.285 177.610 175.328 -0.006 0.000 1.062 5 H CA 1.329 57.376 56.048 -0.001 0.000 1.350 5 H CB -0.048 29.719 29.762 0.010 0.000 1.403 5 H HN 0.293 nan 8.280 nan 0.000 0.533 6 K N 1.019 121.478 120.400 0.098 0.000 2.103 6 K HA -0.019 4.306 4.320 0.009 0.000 0.204 6 K C 1.790 178.399 176.600 0.015 0.000 1.052 6 K CA 0.898 57.215 56.287 0.050 0.000 0.945 6 K CB -0.387 32.135 32.500 0.036 0.000 0.722 6 K HN 0.263 nan 8.250 nan 0.000 0.443 7 L N 0.045 121.245 121.223 -0.040 0.000 2.046 7 L HA -0.107 4.238 4.340 0.009 0.000 0.208 7 L C 2.447 179.302 176.870 -0.024 0.000 1.077 7 L CA 1.288 56.075 54.840 -0.087 0.000 0.747 7 L CB -0.744 41.164 42.059 -0.252 0.000 0.896 7 L HN 0.280 nan 8.230 nan 0.000 0.432 8 A N 0.004 122.803 122.820 -0.035 0.000 1.908 8 A HA -0.250 4.075 4.320 0.009 0.000 0.218 8 A C 1.902 179.491 177.584 0.010 0.000 1.181 8 A CA 2.107 54.136 52.037 -0.015 0.000 0.627 8 A CB -0.528 18.451 19.000 -0.034 0.000 0.818 8 A HN 0.364 nan 8.150 nan 0.000 0.445 9 D N 0.188 120.600 120.400 0.020 0.000 2.144 9 D HA -0.109 4.537 4.640 0.009 0.000 0.199 9 D C 1.326 177.628 176.300 0.004 0.000 0.984 9 D CA 1.316 55.322 54.000 0.010 0.000 0.834 9 D CB -0.379 40.435 40.800 0.023 0.000 0.955 9 D HN 0.415 nan 8.370 nan 0.000 0.465 10 D N 0.058 120.477 120.400 0.031 0.000 2.144 10 D HA -0.076 4.569 4.640 0.009 0.000 0.200 10 D C 2.276 178.600 176.300 0.039 0.000 0.978 10 D CA 0.331 54.360 54.000 0.048 0.000 0.833 10 D CB -0.029 40.837 40.800 0.110 0.000 0.961 10 D HN 0.083 nan 8.370 nan 0.000 0.470 11 V N 1.274 121.216 119.914 0.045 0.000 2.358 11 V HA -0.189 3.937 4.120 0.009 0.000 0.246 11 V C 2.635 178.717 176.094 -0.021 0.000 1.047 11 V CA 1.055 63.373 62.300 0.030 0.000 1.035 11 V CB -0.404 31.442 31.823 0.038 0.000 0.658 11 V HN 0.189 nan 8.190 nan 0.000 0.452 12 L N -0.306 120.891 121.223 -0.044 0.000 2.141 12 L HA -0.214 4.131 4.340 0.009 0.000 0.209 12 L C 2.607 179.405 176.870 -0.120 0.000 1.094 12 L CA 1.710 56.484 54.840 -0.110 0.000 0.763 12 L CB -0.532 41.428 42.059 -0.164 0.000 0.908 12 L HN 0.429 nan 8.230 nan 0.000 0.437 13 Q N 0.272 120.024 119.800 -0.080 0.000 2.079 13 Q HA -0.243 4.103 4.340 0.009 0.000 0.200 13 Q C 2.259 178.220 176.000 -0.065 0.000 0.974 13 Q CA 1.450 57.209 55.803 -0.073 0.000 0.840 13 Q CB -0.016 28.696 28.738 -0.043 0.000 0.898 13 Q HN 0.371 nan 8.270 nan 0.000 0.430 14 L N 0.424 121.618 121.223 -0.049 0.000 2.027 14 L HA -0.116 4.230 4.340 0.009 0.000 0.206 14 L C 2.127 178.957 176.870 -0.066 0.000 1.074 14 L CA 1.383 56.194 54.840 -0.047 0.000 0.745 14 L CB -0.804 41.236 42.059 -0.033 0.000 0.898 14 L HN 0.406 nan 8.230 nan 0.000 0.433 15 L N -0.127 121.048 121.223 -0.079 0.000 2.012 15 L HA -0.251 4.094 4.340 0.009 0.000 0.210 15 L C 2.153 178.952 176.870 -0.119 0.000 1.073 15 L CA 2.366 57.144 54.840 -0.102 0.000 0.748 15 L CB -1.038 40.951 42.059 -0.117 0.000 0.891 15 L HN 0.513 nan 8.230 nan 0.000 0.431 16 D N -0.999 119.323 120.400 -0.131 0.000 2.117 16 D HA -0.222 4.423 4.640 0.009 0.000 0.197 16 D C 1.934 178.174 176.300 -0.099 0.000 0.987 16 D CA 1.773 55.692 54.000 -0.135 0.000 0.829 16 D CB -0.151 40.559 40.800 -0.151 0.000 0.961 16 D HN 0.533 nan 8.370 nan 0.000 0.460 17 N N -1.094 117.557 118.700 -0.081 0.000 2.223 17 N HA -0.064 4.681 4.740 0.009 0.000 0.185 17 N C 0.954 176.429 175.510 -0.058 0.000 1.016 17 N CA 0.466 53.479 53.050 -0.062 0.000 0.863 17 N CB 0.230 38.686 38.487 -0.051 0.000 0.983 17 N HN 0.016 nan 8.380 nan 0.000 0.429 18 R N 0.326 120.787 120.500 -0.064 0.000 2.393 18 R HA 0.128 4.473 4.340 0.009 0.000 0.244 18 R C 1.278 177.539 176.300 -0.065 0.000 0.920 18 R CA -0.234 55.831 56.100 -0.058 0.000 1.076 18 R CB -0.334 29.933 30.300 -0.055 0.000 1.119 18 R HN 0.233 nan 8.270 nan 0.000 0.524 19 I N 2.025 122.546 120.570 -0.081 0.000 2.236 19 I HA -0.286 3.889 4.170 0.009 0.000 0.249 19 I C 1.391 177.469 176.117 -0.065 0.000 1.102 19 I CA 1.866 63.109 61.300 -0.094 0.000 1.365 19 I CB 0.187 38.123 38.000 -0.106 0.000 1.051 19 I HN 0.166 nan 8.210 nan 0.000 0.420 20 E N -0.729 119.444 120.200 -0.046 0.000 2.447 20 E HA -0.053 4.303 4.350 0.009 0.000 0.195 20 E C 1.003 177.594 176.600 -0.015 0.000 1.028 20 E CA 0.536 56.920 56.400 -0.026 0.000 0.876 20 E CB 0.141 29.826 29.700 -0.024 0.000 0.885 20 E HN 0.565 nan 8.360 nan 0.000 0.500 21 D N -0.052 120.336 120.400 -0.020 0.000 2.454 21 D HA 0.084 4.729 4.640 0.009 0.000 0.219 21 D C -0.223 176.074 176.300 -0.005 0.000 1.081 21 D CA 0.331 54.323 54.000 -0.014 0.000 0.867 21 D CB 0.432 41.219 40.800 -0.022 0.000 1.054 21 D HN 0.017 nan 8.370 nan 0.000 0.500 22 N N -0.279 118.417 118.700 -0.007 0.000 2.371 22 N HA 0.095 4.840 4.740 0.009 0.000 0.291 22 N C -0.290 175.235 175.510 0.024 0.000 1.053 22 N CA -0.566 52.490 53.050 0.011 0.000 0.870 22 N CB 2.005 40.483 38.487 -0.016 0.000 1.503 22 N HN -0.192 nan 8.380 nan 0.000 0.485 23 Y N 2.610 122.881 120.300 -0.047 0.000 2.293 23 Y HA 0.017 4.573 4.550 0.010 0.000 0.291 23 Y C 0.134 176.008 175.900 -0.044 0.000 1.137 23 Y CA 1.344 59.416 58.100 -0.047 0.000 1.202 23 Y CB 0.308 38.746 38.460 -0.037 0.000 0.990 23 Y HN 0.473 nan 8.280 nan 0.000 0.537 24 R N -0.818 119.673 120.500 -0.015 0.000 2.707 24 R HA 0.594 4.939 4.340 0.009 0.000 0.272 24 R C -1.551 174.724 176.300 -0.042 0.000 1.011 24 R CA -0.798 55.260 56.100 -0.071 0.000 0.893 24 R CB 1.526 31.830 30.300 0.006 0.000 1.233 24 R HN -0.101 nan 8.270 nan 0.000 0.464 25 V N -1.441 118.442 119.914 -0.053 0.000 2.547 25 V HA 0.710 4.835 4.120 0.009 0.000 0.299 25 V C -0.273 175.809 176.094 -0.020 0.000 1.040 25 V CA -0.732 61.545 62.300 -0.038 0.000 0.913 25 V CB 1.389 33.186 31.823 -0.042 0.000 0.992 25 V HN 0.868 nan 8.190 nan 0.000 0.449 26 C N 3.464 122.753 119.300 -0.018 0.000 2.435 26 C HA 0.850 5.316 4.460 0.009 0.000 0.333 26 C C 0.080 175.077 174.990 0.011 0.000 1.202 26 C CA -0.427 58.589 59.018 -0.004 0.000 1.830 26 C CB 1.254 28.985 27.740 -0.015 0.000 2.326 26 C HN 0.847 nan 8.230 nan 0.000 0.507 27 V N 3.677 123.615 119.914 0.040 0.000 2.531 27 V HA 0.476 4.601 4.120 0.009 0.000 0.301 27 V C -0.352 175.794 176.094 0.087 0.000 1.034 27 V CA -0.240 62.106 62.300 0.078 0.000 0.865 27 V CB 1.573 33.475 31.823 0.131 0.000 0.995 27 V HN 0.719 nan 8.190 nan 0.000 0.424 28 I N 5.373 125.992 120.570 0.081 0.000 2.377 28 I HA 0.473 4.648 4.170 0.009 0.000 0.293 28 I C -0.958 175.226 176.117 0.113 0.000 0.987 28 I CA -0.655 60.698 61.300 0.088 0.000 1.185 28 I CB 1.784 39.837 38.000 0.088 0.000 1.341 28 I HN 0.400 nan 8.210 nan 0.000 0.455 29 L N 8.559 129.836 121.223 0.089 0.000 2.406 29 L HA 0.545 4.890 4.340 0.009 0.000 0.270 29 L C -1.100 175.770 176.870 0.000 0.000 0.982 29 L CA -0.337 54.554 54.840 0.084 0.000 0.843 29 L CB 1.544 43.645 42.059 0.071 0.000 1.225 29 L HN 0.247 nan 8.230 nan 0.000 0.412 30 V N 3.910 123.810 119.914 -0.024 0.000 2.581 30 V HA 0.992 5.117 4.120 0.009 0.000 0.303 30 V C 0.392 176.435 176.094 -0.086 0.000 1.041 30 V CA -0.096 62.151 62.300 -0.088 0.000 0.907 30 V CB 1.606 33.370 31.823 -0.099 0.000 0.994 30 V HN 0.915 nan 8.190 nan 0.000 0.442 31 G N 1.823 110.552 108.800 -0.119 0.000 2.742 31 G HA2 0.575 4.540 3.960 0.009 0.000 0.296 31 G HA3 0.575 4.540 3.960 0.009 0.000 0.296 31 G C -0.642 174.187 174.900 -0.118 0.000 1.436 31 G CA -0.094 44.954 45.100 -0.086 0.000 0.928 31 G HN 0.880 nan 8.290 nan 0.000 0.520 32 S N 1.000 116.658 115.700 -0.069 0.000 2.634 32 S HA 0.639 5.114 4.470 0.009 0.000 0.261 32 S C -2.594 171.988 174.600 -0.030 0.000 1.271 32 S CA -1.138 57.020 58.200 -0.069 0.000 0.985 32 S CB 1.306 64.498 63.200 -0.012 0.000 0.968 32 S HN 0.331 nan 8.310 nan 0.000 0.568 33 P HA 0.227 nan 4.420 nan 0.000 0.262 33 P C 0.911 178.263 177.300 0.086 0.000 1.182 33 P CA 1.550 64.683 63.100 0.055 0.000 0.761 33 P CB 0.007 31.773 31.700 0.110 0.000 0.795 34 G N 2.647 111.480 108.800 0.055 0.000 2.162 34 G HA2 -0.305 3.660 3.960 0.009 0.000 0.260 34 G HA3 -0.305 3.660 3.960 0.009 0.000 0.260 34 G C 1.110 176.027 174.900 0.029 0.000 0.976 34 G CA 0.555 45.676 45.100 0.036 0.000 0.655 34 G HN 0.586 nan 8.290 nan 0.000 0.533 35 S N -0.586 115.129 115.700 0.024 0.000 2.489 35 S HA 0.376 4.852 4.470 0.009 0.000 0.228 35 S C 2.226 176.835 174.600 0.015 0.000 0.995 35 S CA 1.380 59.589 58.200 0.014 0.000 0.934 35 S CB 0.068 63.268 63.200 -0.001 0.000 0.771 35 S HN 2.367 nan 8.310 nan 0.000 0.522 36 G N 2.421 111.237 108.800 0.026 0.000 2.132 36 G HA2 -0.316 3.649 3.960 0.009 0.000 0.228 36 G HA3 -0.316 3.649 3.960 0.009 0.000 0.228 36 G C 0.627 175.538 174.900 0.019 0.000 1.000 36 G CA 0.376 45.501 45.100 0.041 0.000 0.693 36 G HN 0.732 nan 8.290 nan 0.000 0.515 37 K N -0.208 120.193 120.400 0.001 0.000 2.209 37 K HA 0.071 4.397 4.320 0.009 0.000 0.204 37 K C 2.306 178.908 176.600 0.003 0.000 1.048 37 K CA 1.635 57.915 56.287 -0.011 0.000 0.940 37 K CB -0.265 32.216 32.500 -0.032 0.000 0.729 37 K HN 0.331 nan 8.250 nan 0.000 0.451 38 S N 1.184 116.896 115.700 0.019 0.000 2.356 38 S HA -0.151 4.324 4.470 0.009 0.000 0.223 38 S C 2.175 176.798 174.600 0.038 0.000 1.032 38 S CA 2.011 60.234 58.200 0.038 0.000 1.005 38 S CB -0.643 62.593 63.200 0.060 0.000 0.867 38 S HN 0.686 nan 8.310 nan 0.000 0.449 39 T N 0.021 114.598 114.554 0.038 0.000 2.857 39 T HA 0.101 4.457 4.350 0.009 0.000 0.266 39 T C 1.844 176.557 174.700 0.022 0.000 1.048 39 T CA 1.094 63.217 62.100 0.038 0.000 1.139 39 T CB -0.607 68.290 68.868 0.049 0.000 0.874 39 T HN 0.432 nan 8.240 nan 0.000 0.455 40 I N 1.903 122.478 120.570 0.009 0.000 2.179 40 I HA -0.076 4.099 4.170 0.009 0.000 0.242 40 I C 3.240 179.340 176.117 -0.029 0.000 1.088 40 I CA 1.185 62.472 61.300 -0.021 0.000 1.357 40 I CB -0.641 37.332 38.000 -0.044 0.000 1.051 40 I HN 0.346 nan 8.210 nan 0.000 0.409 41 A N 0.648 123.459 122.820 -0.014 0.000 1.877 41 A HA -0.227 4.098 4.320 0.009 0.000 0.216 41 A C 2.206 179.791 177.584 0.002 0.000 1.186 41 A CA 1.749 53.782 52.037 -0.008 0.000 0.620 41 A CB -0.598 18.404 19.000 0.003 0.000 0.822 41 A HN 0.459 nan 8.150 nan 0.000 0.443 42 E N -0.744 119.467 120.200 0.017 0.000 2.072 42 E HA -0.206 4.149 4.350 0.009 0.000 0.191 42 E C 2.067 178.675 176.600 0.014 0.000 0.985 42 E CA 1.182 57.601 56.400 0.032 0.000 0.801 42 E CB -0.147 29.584 29.700 0.052 0.000 0.750 42 E HN 0.820 nan 8.360 nan 0.000 0.452 43 E N 0.762 120.961 120.200 -0.002 0.000 2.051 43 E HA -0.151 4.204 4.350 0.009 0.000 0.192 43 E C 1.050 177.612 176.600 -0.063 0.000 0.991 43 E CA 0.167 56.552 56.400 -0.025 0.000 0.799 43 E CB 0.036 29.721 29.700 -0.024 0.000 0.748 43 E HN -0.023 nan 8.360 nan 0.000 0.449 47 I N 2.201 122.735 120.570 -0.062 0.000 2.141 47 I HA -0.390 3.785 4.170 0.009 0.000 0.243 47 I C 2.371 178.470 176.117 -0.030 0.000 1.035 47 I CA 2.134 63.382 61.300 -0.087 0.000 1.302 47 I CB -0.463 37.389 38.000 -0.248 0.000 1.006 47 I HN 0.217 nan 8.210 nan 0.000 0.413 48 I N 0.380 120.937 120.570 -0.022 0.000 2.179 48 I HA -0.303 3.872 4.170 0.009 0.000 0.242 48 I C 2.286 178.384 176.117 -0.032 0.000 1.088 48 I CA 1.436 62.752 61.300 0.027 0.000 1.357 48 I CB -0.547 37.468 38.000 0.026 0.000 1.051 48 I HN 0.329 nan 8.210 nan 0.000 0.409 49 N N 0.715 119.356 118.700 -0.097 0.000 2.120 49 N HA -0.186 4.560 4.740 0.009 0.000 0.188 49 N C 1.749 176.977 175.510 -0.470 0.000 1.024 49 N CA 1.287 54.175 53.050 -0.271 0.000 0.852 49 N CB -0.265 38.110 38.487 -0.186 0.000 1.003 49 N HN 0.448 nan 8.380 nan 0.000 0.424 50 E N 0.957 121.047 120.200 -0.184 0.000 2.085 50 E HA -0.129 4.226 4.350 0.009 0.000 0.194 50 E C 1.837 178.409 176.600 -0.048 0.000 0.994 50 E CA 1.041 57.407 56.400 -0.056 0.000 0.801 50 E CB 0.035 29.759 29.700 0.040 0.000 0.743 50 E HN 0.334 nan 8.360 nan 0.000 0.453 51 K N -0.140 120.247 120.400 -0.020 0.000 2.063 51 K HA -0.205 4.120 4.320 0.009 0.000 0.208 51 K C 2.121 178.589 176.600 -0.220 0.000 1.048 51 K CA 1.324 57.636 56.287 0.042 0.000 0.928 51 K CB -0.247 32.404 32.500 0.252 0.000 0.713 51 K HN 0.152 nan 8.250 nan 0.000 0.442 52 Y N 1.277 121.198 120.300 -0.631 0.000 2.200 52 Y HA -0.206 4.349 4.550 0.008 0.000 0.290 52 Y C 1.891 177.641 175.900 -0.250 0.000 1.137 52 Y CA 1.590 59.182 58.100 -0.845 0.000 1.163 52 Y CB -0.355 37.703 38.460 -0.670 0.000 0.988 52 Y HN 0.212 nan 8.280 nan 0.000 0.518 53 H N -1.969 117.007 119.070 -0.156 0.000 2.387 53 H HA -0.139 4.421 4.556 0.006 0.000 0.299 53 H C 2.031 177.279 175.328 -0.133 0.000 1.090 53 H CA 1.437 57.391 56.048 -0.157 0.000 1.332 53 H CB -0.089 29.640 29.762 -0.055 0.000 1.386 53 H HN 0.237 nan 8.280 nan 0.000 0.516 54 T N 0.908 115.492 114.554 0.049 0.000 2.788 54 T HA -0.181 4.174 4.350 0.009 0.000 0.268 54 T C 1.645 176.382 174.700 0.061 0.000 1.044 54 T CA 1.224 63.358 62.100 0.057 0.000 1.139 54 T CB -0.366 68.557 68.868 0.091 0.000 0.867 54 T HN 0.282 nan 8.240 nan 0.000 0.454 55 F N 1.742 121.621 119.950 -0.120 0.000 2.146 55 F HA 0.058 4.588 4.527 0.006 0.000 0.298 55 F C 1.843 177.625 175.800 -0.030 0.000 1.096 55 F CA 0.975 58.936 58.000 -0.065 0.000 1.275 55 F CB -0.513 38.364 39.000 -0.207 0.000 1.008 55 F HN 0.027 nan 8.300 nan 0.000 0.480 56 L N -0.348 120.669 121.223 -0.342 0.000 2.131 56 L HA -0.227 4.118 4.340 0.009 0.000 0.210 56 L C 2.796 179.521 176.870 -0.242 0.000 1.092 56 L CA 1.404 56.019 54.840 -0.374 0.000 0.759 56 L CB -1.010 40.863 42.059 -0.310 0.000 0.903 56 L HN 0.315 nan 8.230 nan 0.000 0.435 57 S N 0.155 115.760 115.700 -0.157 0.000 2.380 57 S HA -0.258 4.218 4.470 0.009 0.000 0.229 57 S C 1.664 176.176 174.600 -0.147 0.000 1.043 57 S CA 1.875 60.006 58.200 -0.115 0.000 1.038 57 S CB -0.086 63.077 63.200 -0.062 0.000 0.872 57 S HN 0.528 nan 8.310 nan 0.000 0.456 58 E N -1.173 118.915 120.200 -0.186 0.000 2.481 58 E HA 0.109 4.464 4.350 0.009 0.000 0.198 58 E C -0.448 175.786 176.600 -0.610 0.000 1.027 58 E CA 0.042 56.255 56.400 -0.311 0.000 0.900 58 E CB 0.375 29.914 29.700 -0.269 0.000 0.993 58 E HN 0.635 nan 8.360 nan 0.000 0.482 59 H N -1.094 117.722 119.070 -0.422 0.000 2.535 59 H HA 0.160 4.720 4.556 0.007 0.000 0.232 59 H C -2.093 173.057 175.328 -0.297 0.000 1.405 59 H CA -1.715 54.082 56.048 -0.419 0.000 1.224 59 H CB 0.457 29.725 29.762 -0.824 0.000 1.763 59 H HN 0.055 nan 8.280 nan 0.000 0.529 60 P HA -0.202 nan 4.420 nan 0.000 0.218 60 P C 0.376 177.652 177.300 -0.039 0.000 1.154 60 P CA 1.424 64.469 63.100 -0.092 0.000 0.872 60 P CB 0.308 31.956 31.700 -0.086 0.000 0.790 61 N N -1.788 116.907 118.700 -0.008 0.000 2.416 61 N HA 0.065 4.810 4.740 0.009 0.000 0.267 61 N C 0.851 176.410 175.510 0.082 0.000 1.294 61 N CA -0.055 53.015 53.050 0.033 0.000 0.891 61 N CB 0.673 39.174 38.487 0.023 0.000 1.238 61 N HN -0.030 nan 8.380 nan 0.000 0.508 62 V N 0.465 120.444 119.914 0.110 0.000 2.719 62 V HA 0.127 4.252 4.120 0.009 0.000 0.252 62 V C 0.887 177.127 176.094 0.243 0.000 1.065 62 V CA 0.644 63.054 62.300 0.183 0.000 1.086 62 V CB 0.015 31.983 31.823 0.243 0.000 0.700 62 V HN 0.186 nan 8.190 nan 0.000 0.467 63 I N 1.593 122.325 120.570 0.269 0.000 2.618 63 I HA 0.169 4.344 4.170 0.009 0.000 0.284 63 I C 0.056 176.358 176.117 0.309 0.000 1.146 63 I CA 0.746 62.273 61.300 0.379 0.000 1.425 63 I CB 0.196 38.421 38.000 0.375 0.000 1.383 63 I HN 0.348 nan 8.210 nan 0.000 0.562 64 E N 5.016 125.439 120.200 0.372 0.000 2.343 64 E HA 0.438 4.793 4.350 0.009 0.000 0.278 64 E C -1.518 175.283 176.600 0.334 0.000 0.910 64 E CA -0.770 55.796 56.400 0.276 0.000 0.757 64 E CB 2.934 32.750 29.700 0.195 0.000 1.218 64 E HN 0.207 nan 8.360 nan 0.000 0.435 65 V N 3.402 123.466 119.914 0.250 0.000 2.370 65 V HA 0.266 4.391 4.120 0.009 0.000 0.283 65 V C 0.143 176.323 176.094 0.143 0.000 1.023 65 V CA -0.776 61.657 62.300 0.221 0.000 0.857 65 V CB 0.997 32.907 31.823 0.145 0.000 0.985 65 V HN 0.591 nan 8.190 nan 0.000 0.443 66 N N 2.616 121.397 118.700 0.135 0.000 2.514 66 N HA 0.262 5.007 4.740 0.009 0.000 0.299 66 N C 0.034 175.574 175.510 0.050 0.000 1.292 66 N CA -0.458 52.644 53.050 0.086 0.000 0.963 66 N CB 0.365 38.901 38.487 0.083 0.000 1.124 66 N HN 0.683 nan 8.380 nan 0.000 0.580 67 D N -0.517 119.901 120.400 0.031 0.000 2.811 67 D HA -0.167 4.478 4.640 0.009 0.000 0.231 67 D C 0.855 177.156 176.300 0.002 0.000 1.157 67 D CA 0.581 54.585 54.000 0.006 0.000 0.716 67 D CB -0.865 39.925 40.800 -0.016 0.000 1.077 67 D HN 0.457 nan 8.370 nan 0.000 0.428 68 R N 0.124 120.632 120.500 0.015 0.000 2.152 68 R HA 0.021 4.366 4.340 0.009 0.000 0.232 68 R C 2.144 178.447 176.300 0.006 0.000 1.117 68 R CA 0.862 56.970 56.100 0.013 0.000 0.981 68 R CB -0.078 30.236 30.300 0.024 0.000 0.870 68 R HN 0.376 nan 8.270 nan 0.000 0.451 69 L N 0.122 121.348 121.223 0.005 0.000 2.700 69 L HA 0.217 4.563 4.340 0.009 0.000 0.234 69 L C 0.018 176.885 176.870 -0.005 0.000 1.156 69 L CA -0.014 54.827 54.840 0.002 0.000 0.946 69 L CB -0.036 42.026 42.059 0.005 0.000 1.216 69 L HN 0.039 nan 8.230 nan 0.000 0.493 70 K N 1.471 121.864 120.400 -0.010 0.000 2.118 70 K HA 0.449 4.774 4.320 0.009 0.000 0.254 70 K C -2.218 174.368 176.600 -0.024 0.000 0.961 70 K CA -1.709 54.567 56.287 -0.018 0.000 0.876 70 K CB 1.337 33.822 32.500 -0.025 0.000 1.077 70 K HN -0.180 nan 8.250 nan 0.000 0.440 71 P HA 0.119 nan 4.420 nan 0.000 0.276 71 P C -0.490 176.787 177.300 -0.039 0.000 1.244 71 P CA -0.424 62.660 63.100 -0.027 0.000 0.801 71 P CB 0.572 32.258 31.700 -0.023 0.000 1.006 72 M N 0.818 120.395 119.600 -0.038 0.000 2.252 72 M HA 0.061 4.546 4.480 0.009 0.000 0.333 72 M C 0.104 176.371 176.300 -0.055 0.000 1.111 72 M CA -0.232 55.038 55.300 -0.050 0.000 1.140 72 M CB -0.247 32.330 32.600 -0.039 0.000 1.538 72 M HN 0.075 nan 8.290 nan 0.000 0.448 73 V N 3.952 123.822 119.914 -0.073 0.000 2.479 73 V HA 0.007 4.132 4.120 0.009 0.000 0.281 73 V C 0.814 176.875 176.094 -0.055 0.000 1.031 73 V CA -0.404 61.852 62.300 -0.072 0.000 1.038 73 V CB 0.005 31.769 31.823 -0.098 0.000 0.981 73 V HN 0.717 nan 8.190 nan 0.000 0.478 74 N N 4.769 123.442 118.700 -0.045 0.000 2.411 74 N HA 0.245 4.990 4.740 0.009 0.000 0.259 74 N C 0.481 175.968 175.510 -0.038 0.000 1.103 74 N CA -0.065 52.964 53.050 -0.036 0.000 0.954 74 N CB 1.279 39.748 38.487 -0.030 0.000 1.085 74 N HN 0.631 nan 8.380 nan 0.000 0.485 75 L N 2.962 124.164 121.223 -0.035 0.000 2.463 75 L HA 0.049 4.394 4.340 0.009 0.000 0.219 75 L C 1.744 178.595 176.870 -0.033 0.000 1.088 75 L CA 0.287 55.105 54.840 -0.036 0.000 0.849 75 L CB 0.118 42.156 42.059 -0.035 0.000 1.012 75 L HN 0.430 nan 8.230 nan 0.000 0.468 76 V N -3.961 115.936 119.914 -0.028 0.000 3.578 76 V HA 0.034 4.160 4.120 0.009 0.000 0.290 76 V C 1.571 177.649 176.094 -0.027 0.000 1.376 76 V CA 0.559 62.843 62.300 -0.027 0.000 1.083 76 V CB -0.286 31.523 31.823 -0.024 0.000 0.911 76 V HN 0.388 nan 8.190 nan 0.000 0.433 77 D N 1.839 122.223 120.400 -0.026 0.000 2.203 77 D HA -0.230 4.415 4.640 0.009 0.000 0.199 77 D C 1.808 178.091 176.300 -0.028 0.000 0.997 77 D CA 2.045 56.031 54.000 -0.024 0.000 0.863 77 D CB -0.599 40.186 40.800 -0.024 0.000 0.928 77 D HN 0.468 nan 8.370 nan 0.000 0.458 78 S N -0.591 115.088 115.700 -0.034 0.000 2.561 78 S HA 0.130 4.606 4.470 0.009 0.000 0.225 78 S C 0.788 175.359 174.600 -0.048 0.000 0.977 78 S CA -0.031 58.145 58.200 -0.040 0.000 0.926 78 S CB -0.164 63.010 63.200 -0.043 0.000 0.769 78 S HN 0.259 nan 8.310 nan 0.000 0.533 79 L N 1.816 123.011 121.223 -0.046 0.000 2.360 79 L HA 0.382 4.727 4.340 0.009 0.000 0.271 79 L C 0.329 177.172 176.870 -0.046 0.000 1.057 79 L CA -0.752 54.054 54.840 -0.056 0.000 0.803 79 L CB 0.802 42.830 42.059 -0.052 0.000 1.207 79 L HN 0.039 nan 8.230 nan 0.000 0.445 80 K N 1.118 121.481 120.400 -0.062 0.000 2.270 80 K HA 0.196 4.521 4.320 0.009 0.000 0.276 80 K C -0.635 175.958 176.600 -0.012 0.000 1.023 80 K CA -0.388 55.872 56.287 -0.045 0.000 0.955 80 K CB 0.942 33.398 32.500 -0.072 0.000 0.975 80 K HN 0.518 nan 8.250 nan 0.000 0.471 81 T N 4.435 118.997 114.554 0.013 0.000 2.817 81 T HA 0.136 4.491 4.350 0.009 0.000 0.293 81 T C -0.347 174.397 174.700 0.073 0.000 0.964 81 T CA -0.600 61.533 62.100 0.055 0.000 1.085 81 T CB 0.586 69.486 68.868 0.053 0.000 0.921 81 T HN 0.461 nan 8.240 nan 0.000 0.502 82 L N 5.483 126.788 121.223 0.136 0.000 2.407 82 L HA 0.184 4.529 4.340 0.009 0.000 0.282 82 L C 0.441 177.366 176.870 0.092 0.000 1.110 82 L CA -0.086 54.833 54.840 0.132 0.000 0.863 82 L CB 0.041 42.229 42.059 0.215 0.000 1.207 82 L HN 0.497 nan 8.230 nan 0.000 0.454 83 Q N 6.168 126.004 119.800 0.060 0.000 2.369 83 Q HA -0.005 4.340 4.340 0.009 0.000 0.295 83 Q C -1.478 174.535 176.000 0.022 0.000 1.075 83 Q CA -1.293 54.535 55.803 0.041 0.000 0.941 83 Q CB 0.020 28.778 28.738 0.032 0.000 1.260 83 Q HN 0.476 nan 8.270 nan 0.000 0.417 84 P HA -0.266 nan 4.420 nan 0.000 0.218 84 P C 0.978 178.267 177.300 -0.017 0.000 1.154 84 P CA 1.791 64.889 63.100 -0.003 0.000 0.872 84 P CB 0.130 31.835 31.700 0.009 0.000 0.790 85 N N -0.069 118.630 118.700 -0.002 0.000 2.142 85 N HA -0.160 4.585 4.740 0.009 0.000 0.186 85 N C 1.368 176.878 175.510 -0.000 0.000 1.023 85 N CA 1.543 54.593 53.050 -0.001 0.000 0.852 85 N CB -0.784 37.708 38.487 0.009 0.000 0.998 85 N HN 0.204 nan 8.380 nan 0.000 0.424 86 K N 0.487 120.896 120.400 0.015 0.000 2.155 86 K HA 0.057 4.382 4.320 0.009 0.000 0.203 86 K C 2.182 178.782 176.600 0.000 0.000 1.052 86 K CA 0.719 57.032 56.287 0.044 0.000 0.948 86 K CB 0.036 32.591 32.500 0.092 0.000 0.728 86 K HN -0.015 nan 8.250 nan 0.000 0.448 87 V N 1.608 121.471 119.914 -0.085 0.000 2.343 87 V HA -0.284 3.842 4.120 0.009 0.000 0.247 87 V C 2.390 178.375 176.094 -0.182 0.000 1.051 87 V CA 2.129 64.277 62.300 -0.253 0.000 1.036 87 V CB -0.735 30.861 31.823 -0.378 0.000 0.654 87 V HN 0.356 nan 8.190 nan 0.000 0.451 88 A N -0.496 122.261 122.820 -0.105 0.000 1.877 88 A HA -0.280 4.045 4.320 0.009 0.000 0.216 88 A C 2.306 179.854 177.584 -0.060 0.000 1.186 88 A CA 2.023 54.016 52.037 -0.073 0.000 0.620 88 A CB -0.549 18.425 19.000 -0.043 0.000 0.822 88 A HN 0.621 nan 8.150 nan 0.000 0.443 89 E N -0.646 119.532 120.200 -0.037 0.000 2.058 89 E HA -0.258 4.098 4.350 0.009 0.000 0.194 89 E C 2.064 178.637 176.600 -0.046 0.000 0.997 89 E CA 1.598 57.986 56.400 -0.020 0.000 0.801 89 E CB -0.237 29.474 29.700 0.019 0.000 0.746 89 E HN 0.670 nan 8.360 nan 0.000 0.450 90 M N 0.579 120.135 119.600 -0.072 0.000 2.065 90 M HA -0.196 4.290 4.480 0.009 0.000 0.259 90 M C 1.977 178.173 176.300 -0.174 0.000 1.069 90 M CA 1.530 56.722 55.300 -0.180 0.000 1.110 90 M CB -0.139 32.285 32.600 -0.292 0.000 1.328 90 M HN 0.156 nan 8.290 nan 0.000 0.405 91 I N 0.746 121.228 120.570 -0.147 0.000 2.264 91 I HA -0.286 3.889 4.170 0.009 0.000 0.248 91 I C 2.335 178.405 176.117 -0.079 0.000 1.111 91 I CA 1.756 62.991 61.300 -0.109 0.000 1.382 91 I CB -1.635 36.309 38.000 -0.093 0.000 1.060 91 I HN 0.537 nan 8.210 nan 0.000 0.418 92 E N 1.053 121.212 120.200 -0.068 0.000 2.110 92 E HA -0.177 4.178 4.350 0.009 0.000 0.193 92 E C 0.939 177.511 176.600 -0.047 0.000 0.988 92 E CA 0.825 57.197 56.400 -0.047 0.000 0.804 92 E CB 0.093 29.771 29.700 -0.036 0.000 0.745 92 E HN 0.400 nan 8.360 nan 0.000 0.458 93 N N 1.744 120.408 118.700 -0.060 0.000 2.623 93 N HA -0.027 4.718 4.740 0.009 0.000 0.263 93 N C -0.607 174.862 175.510 -0.069 0.000 1.218 93 N CA 0.268 53.285 53.050 -0.056 0.000 0.949 93 N CB 0.814 39.268 38.487 -0.055 0.000 1.270 93 N HN 0.154 nan 8.380 nan 0.000 0.507 94 Q N -1.052 118.711 119.800 -0.062 0.000 2.480 94 Q HA -0.193 4.153 4.340 0.009 0.000 0.265 94 Q C 0.752 176.704 176.000 -0.080 0.000 1.072 94 Q CA 1.049 56.818 55.803 -0.057 0.000 1.018 94 Q CB -2.419 26.296 28.738 -0.038 0.000 1.433 94 Q HN 0.686 nan 8.270 nan 0.000 0.513 95 G N -0.619 108.109 108.800 -0.120 0.000 2.198 95 G HA2 -0.276 3.690 3.960 0.009 0.000 0.257 95 G HA3 -0.276 3.690 3.960 0.009 0.000 0.257 95 G C -0.040 174.710 174.900 -0.250 0.000 1.042 95 G CA 0.592 45.592 45.100 -0.166 0.000 0.791 95 G HN 0.310 nan 8.290 nan 0.000 0.502 96 L N -1.553 119.502 121.223 -0.279 0.000 2.333 96 L HA 0.781 5.126 4.340 0.009 0.000 0.263 96 L C -0.388 176.263 176.870 -0.364 0.000 1.014 96 L CA -1.330 53.342 54.840 -0.281 0.000 0.820 96 L CB 1.641 43.644 42.059 -0.094 0.000 1.352 96 L HN -0.038 nan 8.230 nan 0.000 0.421 97 F N 1.120 121.061 119.950 -0.015 0.000 2.310 97 F HA 0.318 4.850 4.527 0.009 0.000 0.365 97 F C 1.180 176.924 175.800 -0.093 0.000 1.080 97 F CA -0.796 57.167 58.000 -0.062 0.000 1.187 97 F CB 0.965 39.865 39.000 -0.165 0.000 1.465 97 F HN 0.453 nan 8.300 nan 0.000 0.496 98 K N 1.155 121.594 120.400 0.066 0.000 2.077 98 K HA -0.221 4.104 4.320 0.009 0.000 0.213 98 K C 0.777 177.329 176.600 -0.079 0.000 1.051 98 K CA 2.145 58.430 56.287 -0.003 0.000 0.929 98 K CB 0.107 32.600 32.500 -0.011 0.000 0.715 98 K HN 0.461 nan 8.250 nan 0.000 0.451 99 D N -0.821 119.478 120.400 -0.170 0.000 2.340 99 D HA -0.037 4.608 4.640 0.009 0.000 0.220 99 D C 0.591 176.523 176.300 -0.615 0.000 1.039 99 D CA 0.593 54.370 54.000 -0.371 0.000 0.866 99 D CB 0.275 40.811 40.800 -0.440 0.000 0.913 99 D HN 0.398 nan 8.370 nan 0.000 0.523 100 H N -0.457 118.482 119.070 -0.218 0.000 3.078 100 H HA 0.073 4.634 4.556 0.009 0.000 0.263 100 H C 2.079 177.266 175.328 -0.236 0.000 1.177 100 H CA 0.092 55.947 56.048 -0.322 0.000 1.128 100 H CB 0.766 30.052 29.762 -0.793 0.000 1.623 100 H HN -0.008 nan 8.280 nan 0.000 0.592 101 V N -0.578 119.282 119.914 -0.089 0.000 2.660 101 V HA -0.161 3.964 4.120 0.009 0.000 0.257 101 V C 1.066 177.015 176.094 -0.242 0.000 1.088 101 V CA 1.789 64.045 62.300 -0.074 0.000 1.106 101 V CB -0.216 31.598 31.823 -0.016 0.000 0.686 101 V HN 0.246 nan 8.190 nan 0.000 0.481 102 E N -0.047 119.945 120.200 -0.347 0.000 2.603 102 E HA 0.164 4.519 4.350 0.009 0.000 0.211 102 E C -0.126 176.390 176.600 -0.140 0.000 0.995 102 E CA 0.006 56.173 56.400 -0.388 0.000 0.990 102 E CB 0.370 29.725 29.700 -0.575 0.000 1.036 102 E HN 0.557 nan 8.360 nan 0.000 0.475 103 D N 1.586 121.957 120.400 -0.049 0.000 2.393 103 D HA -0.011 4.635 4.640 0.009 0.000 0.232 103 D C 1.268 177.611 176.300 0.071 0.000 1.192 103 D CA -0.280 53.746 54.000 0.043 0.000 0.882 103 D CB 1.364 42.262 40.800 0.163 0.000 1.038 103 D HN -0.011 nan 8.370 nan 0.000 0.499 104 V N 1.523 121.457 119.914 0.034 0.000 3.141 104 V HA -0.024 4.102 4.120 0.009 0.000 0.265 104 V C 1.086 177.191 176.094 0.018 0.000 1.126 104 V CA 1.117 63.427 62.300 0.016 0.000 1.141 104 V CB -0.662 31.151 31.823 -0.017 0.000 0.743 104 V HN 0.469 nan 8.190 nan 0.000 0.492 105 N N -0.573 118.151 118.700 0.040 0.000 2.280 105 N HA 0.202 4.947 4.740 0.009 0.000 0.192 105 N C 0.035 175.557 175.510 0.020 0.000 1.109 105 N CA -0.254 52.806 53.050 0.016 0.000 0.855 105 N CB 0.183 38.678 38.487 0.013 0.000 0.974 105 N HN 0.544 nan 8.380 nan 0.000 0.482 106 F N 3.151 123.030 119.950 -0.118 0.000 2.541 106 F HA 0.030 4.562 4.527 0.009 0.000 0.378 106 F C 0.395 176.090 175.800 -0.175 0.000 1.068 106 F CA -0.232 57.631 58.000 -0.228 0.000 1.199 106 F CB 0.367 39.199 39.000 -0.281 0.000 1.091 106 F HN -0.061 nan 8.300 nan 0.000 0.555 107 Q N 7.607 126.983 119.800 -0.706 0.000 2.293 107 Q HA 0.291 4.637 4.340 0.009 0.000 0.251 107 Q C -2.208 173.352 176.000 -0.734 0.000 0.930 107 Q CA -2.017 53.455 55.803 -0.551 0.000 0.893 107 Q CB 0.606 29.112 28.738 -0.386 0.000 1.215 107 Q HN 0.444 nan 8.270 nan 0.000 0.425 108 P HA 0.039 nan 4.420 nan 0.000 0.269 108 P C -0.735 176.435 177.300 -0.218 0.000 1.209 108 P CA -0.124 62.843 63.100 -0.223 0.000 0.776 108 P CB 0.654 32.308 31.700 -0.077 0.000 0.876 109 V N -0.627 119.228 119.914 -0.097 0.000 3.001 109 V HA 0.772 4.897 4.120 0.009 0.000 0.314 109 V C -0.541 175.608 176.094 0.092 0.000 1.099 109 V CA -1.112 61.174 62.300 -0.023 0.000 0.989 109 V CB 2.128 33.946 31.823 -0.008 0.000 1.040 109 V HN 0.589 nan 8.190 nan 0.000 0.434 110 K N 1.784 122.239 120.400 0.091 0.000 2.350 110 K HA 0.880 5.205 4.320 0.009 0.000 0.241 110 K C -1.505 175.210 176.600 0.191 0.000 0.994 110 K CA -0.798 55.528 56.287 0.064 0.000 0.839 110 K CB 2.372 34.872 32.500 0.001 0.000 1.244 110 K HN 1.244 nan 8.250 nan 0.000 0.443 111 Y N -3.124 117.205 120.300 0.049 0.000 2.583 111 Y HA 0.319 4.875 4.550 0.009 0.000 0.330 111 Y C -1.654 174.267 175.900 0.035 0.000 1.185 111 Y CA -1.126 57.000 58.100 0.044 0.000 1.107 111 Y CB 0.976 39.472 38.460 0.060 0.000 1.344 111 Y HN 0.513 nan 8.280 nan 0.000 0.463 112 S N 2.271 118.083 115.700 0.186 0.000 2.455 112 S HA 0.719 5.195 4.470 0.009 0.000 0.278 112 S C 0.246 174.952 174.600 0.177 0.000 1.216 112 S CA -0.012 58.246 58.200 0.097 0.000 1.055 112 S CB 0.392 63.639 63.200 0.078 0.000 0.939 112 S HN 0.927 nan 8.310 nan 0.000 0.494 123 A N 2.469 125.072 122.820 -0.363 0.000 2.317 123 A HA 0.864 5.189 4.320 0.009 0.000 0.327 123 A C -0.438 176.944 177.584 -0.337 0.000 1.178 123 A CA -0.636 51.156 52.037 -0.409 0.000 0.817 123 A CB 0.901 19.471 19.000 -0.717 0.000 1.189 123 A HN 0.710 nan 8.150 nan 0.000 0.489 124 V N 3.611 123.457 119.914 -0.112 0.000 2.409 124 V HA 0.564 4.690 4.120 0.009 0.000 0.291 124 V C -0.093 176.060 176.094 0.098 0.000 1.020 124 V CA -0.399 61.899 62.300 -0.004 0.000 0.848 124 V CB 1.133 32.969 31.823 0.021 0.000 0.990 124 V HN 0.991 nan 8.190 nan 0.000 0.430 125 V N 2.221 122.250 119.914 0.192 0.000 3.001 125 V HA 1.100 5.225 4.120 0.009 0.000 0.314 125 V C -0.061 176.248 176.094 0.359 0.000 1.099 125 V CA -0.231 62.258 62.300 0.315 0.000 0.989 125 V CB 1.624 33.715 31.823 0.447 0.000 1.040 125 V HN 0.995 nan 8.190 nan 0.000 0.434 126 A N 3.081 126.158 122.820 0.429 0.000 3.827 126 A HA 0.665 4.991 4.320 0.009 0.000 0.199 126 A C 1.194 179.184 177.584 0.677 0.000 0.867 126 A CA -0.242 52.070 52.037 0.459 0.000 0.776 126 A CB 0.429 19.599 19.000 0.283 0.000 1.446 126 A HN 1.136 nan 8.150 nan 0.000 0.768 127 R N -0.421 120.423 120.500 0.573 0.000 2.249 127 R HA -0.048 4.297 4.340 0.009 0.000 0.230 127 R C 1.206 177.704 176.300 0.331 0.000 1.121 127 R CA 1.942 58.255 56.100 0.355 0.000 0.997 127 R CB -0.589 29.840 30.300 0.215 0.000 0.867 127 R HN 0.608 nan 8.270 nan 0.000 0.465 128 G N 0.138 109.138 108.800 0.333 0.000 2.880 128 G HA2 0.340 4.305 3.960 0.009 0.000 0.209 128 G HA3 0.340 4.305 3.960 0.009 0.000 0.209 128 G C 0.670 175.684 174.900 0.191 0.000 1.157 128 G CA 0.153 45.404 45.100 0.252 0.000 0.779 128 G HN 0.734 nan 8.290 nan 0.000 0.539 129 G N -0.147 108.802 108.800 0.248 0.000 2.645 129 G HA2 -0.185 3.781 3.960 0.009 0.000 0.239 129 G HA3 -0.185 3.781 3.960 0.009 0.000 0.239 129 G C 1.252 176.200 174.900 0.081 0.000 1.331 129 G CA 0.849 45.970 45.100 0.035 0.000 0.890 129 G HN 1.069 nan 8.290 nan 0.000 0.572 130 T N -1.743 112.817 114.554 0.009 0.000 2.849 130 T HA 0.104 4.459 4.350 0.009 0.000 0.270 130 T C 2.618 177.342 174.700 0.040 0.000 1.066 130 T CA 2.824 64.959 62.100 0.057 0.000 1.130 130 T CB -0.531 68.359 68.868 0.036 0.000 0.864 130 T HN 2.117 nan 8.240 nan 0.000 0.481 131 A N 2.445 125.281 122.820 0.026 0.000 2.019 131 A HA -0.044 4.282 4.320 0.009 0.000 0.219 131 A C 1.878 179.464 177.584 0.004 0.000 1.164 131 A CA 1.506 53.554 52.037 0.017 0.000 0.644 131 A CB -0.707 18.308 19.000 0.027 0.000 0.805 131 A HN 0.747 nan 8.150 nan 0.000 0.449 132 N N -0.680 118.033 118.700 0.021 0.000 2.275 132 N HA 0.439 5.184 4.740 0.009 0.000 0.236 132 N C 0.019 175.493 175.510 -0.060 0.000 1.154 132 N CA 0.196 53.197 53.050 -0.082 0.000 0.866 132 N CB 0.676 39.189 38.487 0.045 0.000 1.093 132 N HN 0.427 nan 8.380 nan 0.000 0.515 133 A N 0.861 123.692 122.820 0.017 0.000 2.483 133 A HA 0.270 4.595 4.320 0.009 0.000 0.238 133 A C 0.096 177.709 177.584 0.049 0.000 1.070 133 A CA 0.178 52.251 52.037 0.060 0.000 0.770 133 A CB 0.121 19.155 19.000 0.056 0.000 1.008 133 A HN 0.260 nan 8.150 nan 0.000 0.497 134 I N 1.777 122.406 120.570 0.097 0.000 2.412 134 I HA 0.384 4.560 4.170 0.009 0.000 0.296 134 I C 0.399 176.570 176.117 0.090 0.000 0.987 134 I CA -0.248 61.132 61.300 0.132 0.000 1.180 134 I CB 1.505 39.603 38.000 0.163 0.000 1.340 134 I HN 0.661 nan 8.210 nan 0.000 0.455 135 R N 6.587 127.174 120.500 0.146 0.000 2.534 135 R HA 0.683 5.028 4.340 0.009 0.000 0.301 135 R C -1.182 175.258 176.300 0.234 0.000 0.961 135 R CA -0.765 55.412 56.100 0.128 0.000 0.871 135 R CB 2.278 32.619 30.300 0.068 0.000 1.170 135 R HN 0.524 nan 8.270 nan 0.000 0.446 136 I N 2.128 122.777 120.570 0.131 0.000 2.406 136 I HA 0.420 4.595 4.170 0.009 0.000 0.290 136 I C 0.277 176.469 176.117 0.124 0.000 0.999 136 I CA -0.768 60.612 61.300 0.133 0.000 1.124 136 I CB 1.978 40.008 38.000 0.050 0.000 1.289 136 I HN 0.623 nan 8.210 nan 0.000 0.441 137 A N 4.430 127.358 122.820 0.179 0.000 2.257 137 A HA 0.831 5.156 4.320 0.009 0.000 0.289 137 A C 0.529 178.152 177.584 0.067 0.000 1.095 137 A CA -0.224 51.896 52.037 0.138 0.000 0.836 137 A CB 0.574 19.712 19.000 0.230 0.000 1.111 137 A HN 0.846 nan 8.150 nan 0.000 0.497 153 I N 4.438 124.969 120.570 -0.065 0.000 2.301 153 I HA 0.462 4.638 4.170 0.009 0.000 0.292 153 I C -0.656 175.586 176.117 0.209 0.000 1.046 153 I CA -0.077 61.165 61.300 -0.096 0.000 1.282 153 I CB 0.444 38.327 38.000 -0.195 0.000 1.409 153 I HN 0.322 nan 8.210 nan 0.000 0.484 154 N N 6.971 125.746 118.700 0.125 0.000 2.362 154 N HA 0.402 5.147 4.740 0.009 0.000 0.298 154 N C 0.932 176.483 175.510 0.069 0.000 1.048 154 N CA -0.449 52.683 53.050 0.137 0.000 0.858 154 N CB 2.839 41.403 38.487 0.128 0.000 1.218 154 N HN 0.560 nan 8.380 nan 0.000 0.488 155 I N -1.929 118.624 120.570 -0.028 0.000 3.968 155 I HA 0.439 4.614 4.170 0.009 0.000 0.328 155 I C 0.439 176.549 176.117 -0.012 0.000 1.290 155 I CA -0.075 61.198 61.300 -0.045 0.000 1.163 155 I CB 0.414 38.255 38.000 -0.266 0.000 1.024 155 I HN 0.188 nan 8.210 nan 0.000 0.413 156 A N 1.211 124.030 122.820 -0.002 0.000 2.355 156 A HA 0.803 5.128 4.320 0.009 0.000 0.317 156 A C -0.847 176.761 177.584 0.040 0.000 1.094 156 A CA -0.381 51.663 52.037 0.013 0.000 0.764 156 A CB 1.602 20.603 19.000 0.002 0.000 1.230 156 A HN 0.351 nan 8.150 nan 0.000 0.448 157 Q N 0.857 120.683 119.800 0.044 0.000 2.416 157 Q HA 0.678 5.023 4.340 0.009 0.000 0.281 157 Q C -1.290 174.733 176.000 0.038 0.000 1.067 157 Q CA -0.545 55.295 55.803 0.063 0.000 0.809 157 Q CB 1.582 30.366 28.738 0.077 0.000 1.418 157 Q HN 0.981 nan 8.270 nan 0.000 0.411 158 I N -0.496 120.089 120.570 0.025 0.000 2.525 158 I HA 0.810 4.985 4.170 0.009 0.000 0.301 158 I C -0.881 175.141 176.117 -0.157 0.000 0.992 158 I CA -1.235 60.038 61.300 -0.045 0.000 1.162 158 I CB 1.979 39.945 38.000 -0.056 0.000 1.332 158 I HN 0.288 nan 8.210 nan 0.000 0.458 159 V N 5.641 125.490 119.914 -0.109 0.000 2.305 159 V HA 0.403 4.529 4.120 0.009 0.000 0.275 159 V C -2.347 173.737 176.094 -0.018 0.000 1.020 159 V CA -1.429 60.819 62.300 -0.087 0.000 0.811 159 V CB 1.087 32.944 31.823 0.055 0.000 1.031 159 V HN 0.691 nan 8.190 nan 0.000 0.439 160 P HA 0.297 nan 4.420 nan 0.000 0.279 160 P C 0.739 178.184 177.300 0.242 0.000 1.239 160 P CA -0.340 62.775 63.100 0.025 0.000 0.789 160 P CB 0.923 32.621 31.700 -0.003 0.000 0.933 161 M N 1.876 121.549 119.600 0.122 0.000 2.419 161 M HA -0.119 4.366 4.480 0.009 0.000 0.264 161 M C 0.764 177.257 176.300 0.322 0.000 1.082 161 M CA 1.432 56.752 55.300 0.034 0.000 1.119 161 M CB -0.191 32.124 32.600 -0.475 0.000 1.398 161 M HN 0.322 nan 8.290 nan 0.000 0.453 162 D N 0.392 120.978 120.400 0.310 0.000 2.172 162 D HA -0.173 4.473 4.640 0.009 0.000 0.196 162 D C 1.707 178.360 176.300 0.588 0.000 0.999 162 D CA 1.761 56.027 54.000 0.444 0.000 0.856 162 D CB -0.387 40.603 40.800 0.317 0.000 0.934 162 D HN 0.574 nan 8.370 nan 0.000 0.453 163 G N -0.430 108.701 108.800 0.552 0.000 2.535 163 G HA2 -0.194 3.771 3.960 0.009 0.000 0.218 163 G HA3 -0.194 3.771 3.960 0.009 0.000 0.218 163 G C 1.009 176.041 174.900 0.219 0.000 1.122 163 G CA -0.016 45.326 45.100 0.403 0.000 0.769 163 G HN 0.236 nan 8.290 nan 0.000 0.549 164 F N -0.026 120.202 119.950 0.462 0.000 2.660 164 F HA 0.326 4.858 4.527 0.008 0.000 0.302 164 F C 0.921 176.965 175.800 0.408 0.000 1.103 164 F CA -0.932 57.340 58.000 0.454 0.000 1.340 164 F CB 0.002 39.309 39.000 0.511 0.000 1.048 164 F HN 0.011 nan 8.300 nan 0.000 0.551 165 H N 1.087 120.324 119.070 0.277 0.000 2.928 165 H HA 0.133 4.694 4.556 0.008 0.000 0.338 165 H C 0.371 175.688 175.328 -0.018 0.000 1.047 165 H CA 0.190 56.095 56.048 -0.238 0.000 1.435 165 H CB 0.496 30.094 29.762 -0.273 0.000 1.428 165 H HN 0.040 nan 8.280 nan 0.000 0.590 166 L N 2.707 123.952 121.223 0.036 0.000 2.461 166 L HA 0.043 4.388 4.340 0.009 0.000 0.272 166 L C 0.817 177.730 176.870 0.071 0.000 1.197 166 L CA -0.388 54.512 54.840 0.101 0.000 0.836 166 L CB 0.503 42.627 42.059 0.108 0.000 1.105 166 L HN 0.725 nan 8.230 nan 0.000 0.477 167 S N 2.441 118.188 115.700 0.078 0.000 2.589 167 S HA 0.126 4.601 4.470 0.009 0.000 0.265 167 S C 1.044 175.651 174.600 0.012 0.000 1.342 167 S CA -0.467 57.764 58.200 0.052 0.000 1.005 167 S CB 0.849 64.072 63.200 0.038 0.000 0.909 167 S HN 0.610 nan 8.310 nan 0.000 0.555 168 R N 0.540 121.055 120.500 0.025 0.000 2.120 168 R HA -0.066 4.279 4.340 0.009 0.000 0.234 168 R C 2.589 178.945 176.300 0.092 0.000 1.123 168 R CA 1.553 57.690 56.100 0.062 0.000 0.975 168 R CB -0.347 30.028 30.300 0.125 0.000 0.866 168 R HN 0.785 nan 8.270 nan 0.000 0.446 169 R N 0.313 120.849 120.500 0.061 0.000 2.115 169 R HA -0.124 4.221 4.340 0.009 0.000 0.230 169 R C 2.256 178.597 176.300 0.068 0.000 1.111 169 R CA 1.411 57.548 56.100 0.062 0.000 0.976 169 R CB -0.446 29.874 30.300 0.033 0.000 0.870 169 R HN 0.260 nan 8.270 nan 0.000 0.445 170 C N 0.421 119.757 119.300 0.060 0.000 2.440 170 C HA 0.051 4.516 4.460 0.009 0.000 0.278 170 C C 2.415 177.492 174.990 0.145 0.000 1.295 170 C CA 0.502 59.587 59.018 0.112 0.000 1.738 170 C CB -0.962 26.855 27.740 0.127 0.000 1.987 170 C HN 0.589 nan 8.230 nan 0.000 0.492 171 L N 0.387 121.560 121.223 -0.084 0.000 2.201 171 L HA -0.083 4.262 4.340 0.009 0.000 0.212 171 L C 2.130 178.927 176.870 -0.122 0.000 1.105 171 L CA 1.323 55.894 54.840 -0.448 0.000 0.775 171 L CB -0.740 40.765 42.059 -0.924 0.000 0.913 171 L HN 0.352 nan 8.230 nan 0.000 0.440 172 D N 0.300 120.760 120.400 0.101 0.000 2.264 172 D HA -0.092 4.554 4.640 0.009 0.000 0.208 172 D C 2.096 178.500 176.300 0.174 0.000 0.966 172 D CA 1.045 55.165 54.000 0.200 0.000 0.864 172 D CB 0.125 41.020 40.800 0.160 0.000 0.933 172 D HN 0.359 nan 8.370 nan 0.000 0.499 173 L N -0.275 121.068 121.223 0.200 0.000 2.591 173 L HA 0.092 4.437 4.340 0.009 0.000 0.228 173 L C 0.417 177.419 176.870 0.220 0.000 1.133 173 L CA -0.315 54.627 54.840 0.172 0.000 0.880 173 L CB -0.106 42.026 42.059 0.122 0.000 1.033 173 L HN -0.176 nan 8.230 nan 0.000 0.450 174 F N 0.749 120.703 119.950 0.006 0.000 2.506 174 F HA -0.004 4.528 4.527 0.009 0.000 0.351 174 F C 1.622 177.429 175.800 0.011 0.000 1.136 174 F CA -0.025 57.976 58.000 0.003 0.000 1.298 174 F CB 0.524 39.519 39.000 -0.008 0.000 1.145 174 F HN -0.220 nan 8.300 nan 0.000 0.593 175 K N 0.951 121.410 120.400 0.098 0.000 2.160 175 K HA -0.198 4.127 4.320 0.009 0.000 0.206 175 K C 0.046 176.709 176.600 0.105 0.000 1.047 175 K CA 1.609 57.935 56.287 0.064 0.000 0.930 175 K CB -0.261 32.249 32.500 0.016 0.000 0.720 175 K HN 0.530 nan 8.250 nan 0.000 0.450 176 D N -1.404 119.094 120.400 0.162 0.000 2.412 176 D HA 0.233 4.879 4.640 0.009 0.000 0.276 176 D C -2.231 174.169 176.300 0.166 0.000 1.196 176 D CA -2.278 51.805 54.000 0.139 0.000 0.905 176 D CB 1.180 42.048 40.800 0.113 0.000 1.081 176 D HN -0.129 nan 8.370 nan 0.000 0.502 177 P HA -0.220 nan 4.420 nan 0.000 0.216 177 P C 1.489 178.909 177.300 0.200 0.000 1.153 177 P CA 1.381 64.586 63.100 0.175 0.000 0.858 177 P CB 0.101 31.919 31.700 0.195 0.000 0.789 178 Q N -0.938 118.945 119.800 0.139 0.000 2.045 178 Q HA -0.189 4.156 4.340 0.009 0.000 0.206 178 Q C 1.615 177.673 176.000 0.096 0.000 0.991 178 Q CA 2.416 58.282 55.803 0.106 0.000 0.851 178 Q CB -1.916 26.861 28.738 0.065 0.000 0.911 178 Q HN 0.102 nan 8.270 nan 0.000 0.418 179 T N 0.900 115.499 114.554 0.076 0.000 2.904 179 T HA 0.023 4.378 4.350 0.009 0.000 0.267 179 T C 1.996 176.706 174.700 0.016 0.000 1.059 179 T CA 1.069 63.203 62.100 0.057 0.000 1.137 179 T CB -0.374 68.534 68.868 0.066 0.000 0.879 179 T HN 0.531 nan 8.240 nan 0.000 0.467 180 A N 1.337 124.136 122.820 -0.035 0.000 1.883 180 A HA -0.200 4.125 4.320 0.009 0.000 0.217 180 A C 1.952 179.356 177.584 -0.301 0.000 1.186 180 A CA 1.973 53.843 52.037 -0.277 0.000 0.624 180 A CB -0.898 17.739 19.000 -0.605 0.000 0.822 180 A HN 0.595 nan 8.150 nan 0.000 0.444 181 H N -0.889 118.097 119.070 -0.139 0.000 2.333 181 H HA -0.024 4.537 4.556 0.009 0.000 0.302 181 H C 2.127 177.423 175.328 -0.052 0.000 1.075 181 H CA 1.537 57.526 56.048 -0.098 0.000 1.348 181 H CB 0.060 29.781 29.762 -0.069 0.000 1.393 181 H HN 0.278 nan 8.280 nan 0.000 0.509 182 K N 1.253 121.713 120.400 0.100 0.000 2.152 182 K HA -0.121 4.205 4.320 0.009 0.000 0.206 182 K C 1.451 178.079 176.600 0.047 0.000 1.048 182 K CA 1.150 57.476 56.287 0.066 0.000 0.933 182 K CB 0.018 32.553 32.500 0.059 0.000 0.721 182 K HN 0.203 nan 8.250 nan 0.000 0.447 183 R N 0.806 121.320 120.500 0.023 0.000 2.515 183 R HA 0.096 4.441 4.340 0.009 0.000 0.294 183 R C -0.099 176.202 176.300 0.003 0.000 1.021 183 R CA -0.281 55.833 56.100 0.023 0.000 1.081 183 R CB 0.201 30.516 30.300 0.025 0.000 1.263 183 R HN -0.011 nan 8.270 nan 0.000 0.557 184 R N -0.457 120.031 120.500 -0.021 0.000 2.502 184 R HA -0.017 4.329 4.340 0.009 0.000 0.292 184 R C 0.287 176.608 176.300 0.034 0.000 0.998 184 R CA 1.675 57.746 56.100 -0.047 0.000 1.056 184 R CB 0.263 30.532 30.300 -0.053 0.000 0.939 184 R HN 0.464 nan 8.270 nan 0.000 0.411 185 G N 2.177 111.004 108.800 0.045 0.000 2.255 185 G HA2 -0.272 3.693 3.960 0.009 0.000 0.196 185 G HA3 -0.272 3.693 3.960 0.009 0.000 0.196 185 G C -0.063 175.061 174.900 0.375 0.000 0.998 185 G CA 0.028 45.263 45.100 0.225 0.000 0.656 185 G HN 0.810 nan 8.290 nan 0.000 0.490 186 S N 0.679 116.496 115.700 0.195 0.000 2.600 186 S HA 0.568 5.044 4.470 0.009 0.000 0.265 186 S C -0.791 173.827 174.600 0.030 0.000 1.325 186 S CA -0.252 58.005 58.200 0.096 0.000 1.002 186 S CB 1.973 65.188 63.200 0.024 0.000 0.921 186 S HN -0.018 nan 8.310 nan 0.000 0.554 187 P HA -0.097 nan 4.420 nan 0.000 0.217 187 P C 1.391 178.766 177.300 0.126 0.000 1.148 187 P CA 1.552 64.180 63.100 -0.785 0.000 0.828 187 P CB -0.187 30.720 31.700 -1.323 0.000 0.783 188 S N -2.269 113.494 115.700 0.105 0.000 2.603 188 S HA -0.010 4.466 4.470 0.009 0.000 0.220 188 S C 1.239 176.021 174.600 0.304 0.000 0.967 188 S CA 0.867 59.202 58.200 0.225 0.000 0.920 188 S CB -1.433 61.881 63.200 0.191 0.000 0.773 188 S HN 0.225 nan 8.310 nan 0.000 0.529 189 T N -1.299 113.392 114.554 0.228 0.000 3.214 189 T HA 0.502 4.857 4.350 0.009 0.000 0.264 189 T C -0.320 174.322 174.700 -0.096 0.000 1.012 189 T CA -0.665 61.455 62.100 0.033 0.000 0.901 189 T CB -0.734 68.028 68.868 -0.176 0.000 1.070 189 T HN 0.240 nan 8.240 nan 0.000 0.561 190 F N 0.793 120.869 119.950 0.209 0.000 2.577 190 F HA 0.466 4.998 4.527 0.009 0.000 0.318 190 F C 0.143 176.096 175.800 0.256 0.000 1.065 190 F CA -1.510 56.642 58.000 0.253 0.000 0.929 190 F CB 1.631 40.868 39.000 0.395 0.000 1.237 190 F HN -0.076 nan 8.300 nan 0.000 0.468 191 D N 0.903 121.595 120.400 0.486 0.000 2.551 191 D HA 0.049 4.694 4.640 0.009 0.000 0.223 191 D C 1.245 177.685 176.300 0.232 0.000 1.144 191 D CA 0.205 54.424 54.000 0.364 0.000 1.025 191 D CB 0.421 41.485 40.800 0.439 0.000 1.085 191 D HN 0.556 nan 8.370 nan 0.000 0.506 192 S N 2.756 118.419 115.700 -0.062 0.000 2.400 192 S HA -0.238 4.238 4.470 0.009 0.000 0.232 192 S C 1.523 175.939 174.600 -0.307 0.000 1.025 192 S CA 0.726 58.557 58.200 -0.616 0.000 0.993 192 S CB -0.165 62.334 63.200 -1.169 0.000 0.808 192 S HN 0.328 nan 8.310 nan 0.000 0.478 193 N N 2.670 121.311 118.700 -0.097 0.000 2.043 193 N HA -0.082 4.663 4.740 0.009 0.000 0.193 193 N C 1.668 177.187 175.510 0.016 0.000 1.037 193 N CA 1.747 54.778 53.050 -0.030 0.000 0.851 193 N CB -0.849 37.677 38.487 0.065 0.000 1.027 193 N HN 0.623 nan 8.380 nan 0.000 0.422 194 N N -0.958 117.827 118.700 0.143 0.000 2.331 194 N HA -0.055 4.690 4.740 0.009 0.000 0.180 194 N C 1.298 176.856 175.510 0.080 0.000 1.019 194 N CA 0.186 53.364 53.050 0.213 0.000 0.881 194 N CB -0.049 38.700 38.487 0.438 0.000 0.972 194 N HN 0.087 nan 8.380 nan 0.000 0.435 195 F N 1.606 121.405 119.950 -0.251 0.000 2.146 195 F HA -0.130 4.402 4.527 0.008 0.000 0.298 195 F C 2.105 177.716 175.800 -0.314 0.000 1.096 195 F CA 0.729 58.338 58.000 -0.652 0.000 1.275 195 F CB -0.361 38.238 39.000 -0.668 0.000 1.008 195 F HN -0.006 nan 8.300 nan 0.000 0.480 196 L N 0.667 121.822 121.223 -0.112 0.000 2.042 196 L HA -0.227 4.119 4.340 0.009 0.000 0.210 196 L C 2.330 179.110 176.870 -0.149 0.000 1.076 196 L CA 2.093 56.867 54.840 -0.109 0.000 0.749 196 L CB -1.295 40.707 42.059 -0.095 0.000 0.893 196 L HN 0.279 nan 8.230 nan 0.000 0.432 197 Q N -0.684 119.045 119.800 -0.119 0.000 2.124 197 Q HA -0.208 4.138 4.340 0.009 0.000 0.202 197 Q C 2.093 178.019 176.000 -0.123 0.000 0.977 197 Q CA 2.118 57.867 55.803 -0.090 0.000 0.850 197 Q CB -0.666 28.053 28.738 -0.033 0.000 0.901 197 Q HN 0.548 nan 8.270 nan 0.000 0.429 198 L N -0.427 120.674 121.223 -0.204 0.000 2.046 198 L HA -0.153 4.192 4.340 0.009 0.000 0.208 198 L C 2.077 178.785 176.870 -0.270 0.000 1.077 198 L CA 1.832 56.529 54.840 -0.239 0.000 0.747 198 L CB -1.009 40.805 42.059 -0.409 0.000 0.896 198 L HN 0.367 nan 8.230 nan 0.000 0.432 199 C N -0.252 118.841 119.300 -0.346 0.000 2.425 199 C HA -0.132 4.333 4.460 0.009 0.000 0.277 199 C C 2.662 177.570 174.990 -0.137 0.000 1.280 199 C CA 0.891 59.768 59.018 -0.234 0.000 1.744 199 C CB -0.938 26.690 27.740 -0.186 0.000 1.989 199 C HN 0.518 nan 8.230 nan 0.000 0.491 200 K N 0.547 120.875 120.400 -0.119 0.000 2.097 200 K HA -0.054 4.272 4.320 0.009 0.000 0.206 200 K C 1.747 178.302 176.600 -0.075 0.000 1.049 200 K CA 1.201 57.438 56.287 -0.085 0.000 0.933 200 K CB -0.201 32.254 32.500 -0.075 0.000 0.717 200 K HN 0.519 nan 8.250 nan 0.000 0.442 201 I N 1.056 121.578 120.570 -0.079 0.000 2.252 201 I HA -0.273 3.902 4.170 0.009 0.000 0.245 201 I C 2.131 178.213 176.117 -0.058 0.000 1.102 201 I CA 1.095 62.358 61.300 -0.061 0.000 1.385 201 I CB -0.159 37.810 38.000 -0.051 0.000 1.064 201 I HN 0.117 nan 8.210 nan 0.000 0.414 202 L N 0.428 121.608 121.223 -0.071 0.000 2.046 202 L HA -0.205 4.140 4.340 0.009 0.000 0.208 202 L C 2.840 179.687 176.870 -0.040 0.000 1.077 202 L CA 1.370 56.179 54.840 -0.052 0.000 0.747 202 L CB -0.760 41.257 42.059 -0.070 0.000 0.896 202 L HN 0.238 nan 8.230 nan 0.000 0.432 203 A N -0.013 122.775 122.820 -0.054 0.000 1.933 203 A HA -0.253 4.073 4.320 0.009 0.000 0.218 203 A C 2.394 179.955 177.584 -0.038 0.000 1.175 203 A CA 1.933 53.941 52.037 -0.048 0.000 0.628 203 A CB -0.410 18.555 19.000 -0.060 0.000 0.814 203 A HN 0.329 nan 8.150 nan 0.000 0.444 204 K N -0.333 120.041 120.400 -0.043 0.000 2.097 204 K HA -0.125 4.200 4.320 0.009 0.000 0.205 204 K C 1.968 178.542 176.600 -0.043 0.000 1.050 204 K CA 1.785 58.046 56.287 -0.043 0.000 0.938 204 K CB -0.252 32.220 32.500 -0.048 0.000 0.718 204 K HN 0.624 nan 8.250 nan 0.000 0.442 205 T N -2.083 112.448 114.554 -0.038 0.000 3.072 205 T HA -0.023 4.332 4.350 0.009 0.000 0.266 205 T C 1.855 176.566 174.700 0.019 0.000 1.127 205 T CA 1.190 63.264 62.100 -0.043 0.000 1.107 205 T CB 0.156 69.007 68.868 -0.028 0.000 0.910 205 T HN 0.094 nan 8.240 nan 0.000 0.513 206 S N -0.175 115.544 115.700 0.032 0.000 2.441 206 S HA 0.352 4.827 4.470 0.009 0.000 0.224 206 S C 0.756 175.382 174.600 0.043 0.000 1.043 206 S CA -0.455 57.786 58.200 0.069 0.000 0.948 206 S CB -0.358 62.858 63.200 0.025 0.000 0.810 206 S HN 0.488 nan 8.310 nan 0.000 0.504 210 V N 3.207 123.141 119.914 0.032 0.000 2.583 210 V HA 0.331 4.457 4.120 0.009 0.000 0.287 210 V C 0.714 176.830 176.094 0.037 0.000 1.051 210 V CA 0.720 63.059 62.300 0.066 0.000 1.010 210 V CB 0.988 32.858 31.823 0.079 0.000 0.988 210 V HN 1.075 nan 8.190 nan 0.000 0.478 219 T N 2.330 116.891 114.554 0.012 0.000 2.726 219 T HA 0.555 4.910 4.350 0.009 0.000 0.294 219 T C 1.168 175.861 174.700 -0.012 0.000 1.013 219 T CA 0.734 62.841 62.100 0.012 0.000 0.996 219 T CB 1.031 69.913 68.868 0.024 0.000 1.016 219 T HN 0.785 nan 8.240 nan 0.000 0.529 220 S N -0.113 115.576 115.700 -0.020 0.000 2.649 220 S HA 0.234 4.709 4.470 0.009 0.000 0.246 220 S C 0.771 175.319 174.600 -0.086 0.000 1.057 220 S CA -0.149 58.024 58.200 -0.046 0.000 1.051 220 S CB 0.033 63.215 63.200 -0.031 0.000 1.018 220 S HN 0.622 nan 8.310 nan 0.000 0.569 221 S N 1.743 117.392 115.700 -0.086 0.000 2.488 221 S HA 0.291 4.767 4.470 0.009 0.000 0.278 221 S C 1.176 175.621 174.600 -0.258 0.000 1.259 221 S CA -0.175 57.923 58.200 -0.170 0.000 1.061 221 S CB 1.032 64.158 63.200 -0.123 0.000 0.910 221 S HN 0.376 nan 8.310 nan 0.000 0.491 222 V N 7.112 126.794 119.914 -0.386 0.000 2.407 222 V HA -0.068 4.057 4.120 0.009 0.000 0.248 222 V C 1.524 177.387 176.094 -0.386 0.000 1.055 222 V CA 1.980 64.038 62.300 -0.403 0.000 1.049 222 V CB -0.851 30.673 31.823 -0.499 0.000 0.662 222 V HN 0.938 nan 8.190 nan 0.000 0.455 223 F N 0.876 120.555 119.950 -0.452 0.000 2.186 223 F HA -0.026 4.505 4.527 0.006 0.000 0.299 223 F C 2.370 177.828 175.800 -0.570 0.000 1.090 223 F CA 1.675 59.294 58.000 -0.635 0.000 1.307 223 F CB -1.049 37.185 39.000 -1.276 0.000 1.019 223 F HN 0.312 nan 8.300 nan 0.000 0.489 224 E N 0.858 120.851 120.200 -0.344 0.000 2.051 224 E HA -0.178 4.177 4.350 0.009 0.000 0.192 224 E C 2.045 178.645 176.600 -0.001 0.000 0.991 224 E CA 1.603 58.006 56.400 0.005 0.000 0.799 224 E CB -0.134 29.598 29.700 0.054 0.000 0.748 224 E HN 0.262 nan 8.360 nan 0.000 0.449 225 K N -0.115 120.237 120.400 -0.081 0.000 2.032 225 K HA -0.160 4.166 4.320 0.009 0.000 0.209 225 K C 2.246 178.759 176.600 -0.145 0.000 1.048 225 K CA 1.726 57.958 56.287 -0.092 0.000 0.927 225 K CB -0.492 31.938 32.500 -0.118 0.000 0.712 225 K HN 0.246 nan 8.250 nan 0.000 0.441 226 L N -0.598 120.502 121.223 -0.205 0.000 2.141 226 L HA -0.000 4.345 4.340 0.009 0.000 0.209 226 L C 1.951 178.473 176.870 -0.580 0.000 1.094 226 L CA 1.596 56.202 54.840 -0.389 0.000 0.763 226 L CB -0.762 41.065 42.059 -0.387 0.000 0.908 226 L HN -0.130 nan 8.230 nan 0.000 0.437 227 S N -0.037 115.548 115.700 -0.192 0.000 2.419 227 S HA -0.044 4.431 4.470 0.009 0.000 0.233 227 S C 1.677 176.331 174.600 0.090 0.000 1.016 227 S CA 1.119 59.363 58.200 0.073 0.000 0.974 227 S CB -0.264 63.191 63.200 0.425 0.000 0.786 227 S HN 0.453 nan 8.310 nan 0.000 0.492 228 K N 1.254 121.663 120.400 0.015 0.000 2.374 228 K HA 0.136 4.462 4.320 0.009 0.000 0.196 228 K C 1.199 177.814 176.600 0.025 0.000 1.023 228 K CA 0.543 56.871 56.287 0.069 0.000 1.103 228 K CB 0.116 32.655 32.500 0.066 0.000 0.848 228 K HN 0.545 nan 8.250 nan 0.000 0.528 229 T N -2.427 112.067 114.554 -0.099 0.000 3.200 229 T HA 0.292 4.647 4.350 0.009 0.000 0.284 229 T C 0.276 175.000 174.700 0.039 0.000 1.009 229 T CA -0.589 61.484 62.100 -0.045 0.000 0.907 229 T CB -0.421 68.396 68.868 -0.086 0.000 1.120 229 T HN -0.233 nan 8.240 nan 0.000 0.534 230 F N 2.667 122.712 119.950 0.158 0.000 2.563 230 F HA 0.478 5.009 4.527 0.007 0.000 0.363 230 F C 1.079 176.983 175.800 0.173 0.000 1.123 230 F CA -0.305 57.812 58.000 0.196 0.000 1.307 230 F CB 0.814 39.901 39.000 0.145 0.000 1.115 230 F HN 0.121 nan 8.300 nan 0.000 0.592 231 S N 1.882 117.797 115.700 0.358 0.000 2.478 231 S HA 0.221 4.696 4.470 0.009 0.000 0.312 231 S C 0.558 175.117 174.600 -0.068 0.000 1.094 231 S CA -0.690 57.538 58.200 0.047 0.000 1.081 231 S CB 1.417 64.512 63.200 -0.176 0.000 1.007 231 S HN 0.636 nan 8.310 nan 0.000 0.475 232 Q N 2.814 122.587 119.800 -0.045 0.000 2.364 232 Q HA -0.053 4.292 4.340 0.009 0.000 0.207 232 Q C 1.799 177.744 176.000 -0.091 0.000 0.970 232 Q CA 2.223 57.986 55.803 -0.067 0.000 0.888 232 Q CB -0.451 28.272 28.738 -0.026 0.000 0.951 232 Q HN 0.886 nan 8.270 nan 0.000 0.469 233 T N -2.489 111.996 114.554 -0.116 0.000 3.085 233 T HA 0.087 4.442 4.350 0.009 0.000 0.263 233 T C 0.700 175.306 174.700 -0.156 0.000 1.127 233 T CA -0.089 61.937 62.100 -0.123 0.000 1.103 233 T CB 0.034 68.826 68.868 -0.127 0.000 0.921 233 T HN 0.063 nan 8.240 nan 0.000 0.510 234 I N 4.664 125.108 120.570 -0.211 0.000 2.337 234 I HA 0.347 4.522 4.170 0.009 0.000 0.291 234 I C -2.098 173.940 176.117 -0.132 0.000 1.046 234 I CA -3.136 58.039 61.300 -0.208 0.000 1.324 234 I CB 0.531 38.352 38.000 -0.299 0.000 1.409 234 I HN 0.138 nan 8.210 nan 0.000 0.494 235 P HA 0.199 nan 4.420 nan 0.000 0.278 235 P C -0.700 176.563 177.300 -0.061 0.000 1.258 235 P CA -0.548 62.520 63.100 -0.054 0.000 0.811 235 P CB 1.216 32.900 31.700 -0.027 0.000 1.063 236 D N 0.750 121.124 120.400 -0.043 0.000 2.382 236 D HA 0.302 4.948 4.640 0.009 0.000 0.245 236 D C 0.157 176.352 176.300 -0.174 0.000 1.120 236 D CA 0.433 54.340 54.000 -0.154 0.000 0.890 236 D CB 0.509 41.218 40.800 -0.153 0.000 1.201 236 D HN 0.250 nan 8.370 nan 0.000 0.433 237 I N 2.286 122.671 120.570 -0.309 0.000 2.418 237 I HA 0.261 4.436 4.170 0.009 0.000 0.287 237 I C -0.649 175.286 176.117 -0.303 0.000 1.008 237 I CA -0.745 60.460 61.300 -0.159 0.000 1.104 237 I CB 0.989 38.952 38.000 -0.061 0.000 1.264 237 I HN 0.064 nan 8.210 nan 0.000 0.438 238 F N 6.238 126.227 119.950 0.065 0.000 2.427 238 F HA 0.561 5.094 4.527 0.009 0.000 0.346 238 F C 0.246 176.112 175.800 0.108 0.000 1.120 238 F CA -0.916 57.133 58.000 0.082 0.000 1.033 238 F CB 1.754 40.781 39.000 0.046 0.000 1.126 238 F HN 0.142 nan 8.300 nan 0.000 0.462 239 V N 1.672 121.768 119.914 0.303 0.000 2.769 239 V HA 0.726 4.851 4.120 0.009 0.000 0.312 239 V C -2.674 173.584 176.094 0.272 0.000 1.061 239 V CA -2.855 59.621 62.300 0.294 0.000 0.931 239 V CB 1.767 33.816 31.823 0.377 0.000 1.010 239 V HN 0.481 nan 8.190 nan 0.000 0.433 240 P HA 0.398 nan 4.420 nan 0.000 0.272 240 P C -0.014 177.438 177.300 0.253 0.000 1.230 240 P CA 0.461 63.602 63.100 0.068 0.000 0.788 240 P CB 1.279 32.897 31.700 -0.138 0.000 0.949 241 G N 0.054 108.984 108.800 0.216 0.000 2.816 241 G HA2 0.580 4.545 3.960 0.009 0.000 0.288 241 G HA3 0.580 4.545 3.960 0.009 0.000 0.288 241 G C -2.043 173.022 174.900 0.275 0.000 1.334 241 G CA -0.596 44.720 45.100 0.361 0.000 0.978 241 G HN 0.413 nan 8.290 nan 0.000 0.493 242 F N 1.325 121.332 119.950 0.095 0.000 2.449 242 F HA 0.446 4.978 4.527 0.008 0.000 0.342 242 F C -0.023 175.663 175.800 -0.190 0.000 1.127 242 F CA -1.341 56.612 58.000 -0.077 0.000 0.975 242 F CB 1.765 40.679 39.000 -0.143 0.000 1.146 242 F HN 0.332 nan 8.300 nan 0.000 0.444 243 N N 5.157 123.447 118.700 -0.683 0.000 2.439 243 N HA 0.014 4.759 4.740 0.009 0.000 0.243 243 N C 0.955 176.078 175.510 -0.646 0.000 1.088 243 N CA 0.146 52.911 53.050 -0.474 0.000 0.940 243 N CB 0.148 38.431 38.487 -0.340 0.000 1.180 243 N HN 0.730 nan 8.380 nan 0.000 0.505 244 H N 2.368 121.327 119.070 -0.184 0.000 2.518 244 H HA -0.062 4.499 4.556 0.009 0.000 0.289 244 H C 1.360 176.641 175.328 -0.079 0.000 1.051 244 H CA 1.174 57.200 56.048 -0.038 0.000 1.280 244 H CB 0.433 30.262 29.762 0.111 0.000 1.380 244 H HN 0.682 nan 8.280 nan 0.000 0.566 245 A N 0.684 123.492 122.820 -0.020 0.000 1.874 245 A HA 0.008 4.334 4.320 0.009 0.000 0.214 245 A C 2.366 179.901 177.584 -0.081 0.000 1.189 245 A CA 0.465 52.484 52.037 -0.030 0.000 0.615 245 A CB -0.480 18.503 19.000 -0.030 0.000 0.830 245 A HN 0.271 nan 8.150 nan 0.000 0.443 246 L N -0.711 120.419 121.223 -0.156 0.000 2.591 246 L HA 0.027 4.373 4.340 0.009 0.000 0.228 246 L C 0.015 176.760 176.870 -0.208 0.000 1.133 246 L CA 0.003 54.746 54.840 -0.162 0.000 0.880 246 L CB -0.065 41.893 42.059 -0.169 0.000 1.033 246 L HN 0.253 nan 8.230 nan 0.000 0.450 247 K N 0.713 120.941 120.400 -0.286 0.000 3.077 247 K HA -0.190 4.135 4.320 0.009 0.000 0.264 247 K C -0.760 175.626 176.600 -0.356 0.000 1.008 247 K CA 0.690 56.825 56.287 -0.252 0.000 0.740 247 K CB -2.011 30.468 32.500 -0.035 0.000 1.273 247 K HN 0.361 nan 8.250 nan 0.000 0.477 248 D N -1.080 118.846 120.400 -0.790 0.000 2.622 248 D HA 0.323 4.968 4.640 0.009 0.000 0.255 248 D C -2.745 173.199 176.300 -0.594 0.000 1.246 248 D CA -1.255 52.461 54.000 -0.473 0.000 0.795 248 D CB 2.397 43.076 40.800 -0.202 0.000 1.369 248 D HN -0.173 nan 8.370 nan 0.000 0.425 249 P HA 0.151 nan 4.420 nan 0.000 0.274 249 P C -0.462 176.790 177.300 -0.080 0.000 1.231 249 P CA -0.046 63.059 63.100 0.007 0.000 0.790 249 P CB 0.941 32.722 31.700 0.134 0.000 0.951 250 T N 1.951 116.472 114.554 -0.054 0.000 2.886 250 T HA 0.482 4.837 4.350 0.009 0.000 0.292 250 T C -2.746 171.937 174.700 -0.027 0.000 1.012 250 T CA -2.672 59.390 62.100 -0.062 0.000 0.982 250 T CB 1.180 69.992 68.868 -0.092 0.000 1.018 250 T HN 0.232 nan 8.240 nan 0.000 0.451 251 P HA 0.146 nan 4.420 nan 0.000 0.268 251 P C -0.537 176.763 177.300 -0.000 0.000 1.208 251 P CA 0.168 63.259 63.100 -0.015 0.000 0.777 251 P CB 0.315 31.997 31.700 -0.030 0.000 0.875 252 D N 1.177 121.609 120.400 0.054 0.000 2.745 252 D HA -0.177 4.468 4.640 0.009 0.000 0.225 252 D C 0.954 177.310 176.300 0.093 0.000 1.212 252 D CA 0.742 54.830 54.000 0.147 0.000 0.632 252 D CB -0.834 40.000 40.800 0.057 0.000 0.994 252 D HN 0.470 nan 8.370 nan 0.000 0.407 253 Q N -1.158 118.633 119.800 -0.014 0.000 2.354 253 Q HA -0.026 4.320 4.340 0.009 0.000 0.203 253 Q C 0.208 175.872 176.000 -0.560 0.000 0.933 253 Q CA 0.948 56.557 55.803 -0.324 0.000 0.901 253 Q CB 0.407 28.844 28.738 -0.500 0.000 1.007 253 Q HN 0.576 nan 8.270 nan 0.000 0.495 254 Y N -1.064 119.330 120.300 0.157 0.000 2.373 254 Y HA 0.308 4.862 4.550 0.008 0.000 0.336 254 Y C -0.583 175.354 175.900 0.062 0.000 0.979 254 Y CA -1.213 56.958 58.100 0.118 0.000 1.080 254 Y CB 1.524 40.060 38.460 0.127 0.000 1.190 254 Y HN -0.135 nan 8.280 nan 0.000 0.446 255 C N 6.061 125.422 119.300 0.102 0.000 2.322 255 C HA 0.742 5.207 4.460 0.009 0.000 0.324 255 C C -0.340 174.588 174.990 -0.103 0.000 1.284 255 C CA -0.718 58.188 59.018 -0.185 0.000 1.606 255 C CB -1.220 26.352 27.740 -0.280 0.000 2.251 255 C HN 0.794 nan 8.230 nan 0.000 0.502 256 I N 6.768 127.245 120.570 -0.154 0.000 2.328 256 I HA 0.350 4.526 4.170 0.009 0.000 0.287 256 I C 0.597 176.655 176.117 -0.098 0.000 1.012 256 I CA 0.367 61.632 61.300 -0.059 0.000 1.195 256 I CB 1.261 39.247 38.000 -0.023 0.000 1.350 256 I HN 0.848 nan 8.210 nan 0.000 0.464 257 S N 4.790 120.470 115.700 -0.032 0.000 2.786 257 S HA 0.405 4.880 4.470 0.009 0.000 0.307 257 S C 0.990 175.590 174.600 -0.000 0.000 1.121 257 S CA -0.822 57.355 58.200 -0.040 0.000 0.975 257 S CB 1.432 64.633 63.200 0.003 0.000 1.220 257 S HN 0.724 nan 8.310 nan 0.000 0.550 258 K N -0.430 119.900 120.400 -0.117 0.000 2.281 258 K HA -0.077 4.248 4.320 0.009 0.000 0.203 258 K C 1.030 177.628 176.600 -0.003 0.000 1.046 258 K CA 1.556 57.791 56.287 -0.087 0.000 0.938 258 K CB -0.694 31.604 32.500 -0.337 0.000 0.737 258 K HN 0.487 nan 8.250 nan 0.000 0.458 259 F N 2.237 122.228 119.950 0.068 0.000 2.615 259 F HA 0.056 4.589 4.527 0.010 0.000 0.297 259 F C 0.607 176.489 175.800 0.137 0.000 1.124 259 F CA 0.244 58.227 58.000 -0.029 0.000 1.451 259 F CB -0.321 38.522 39.000 -0.261 0.000 1.103 259 F HN -0.177 nan 8.300 nan 0.000 0.569 260 T N 2.823 117.514 114.554 0.228 0.000 2.751 260 T HA 0.130 4.485 4.350 0.009 0.000 0.290 260 T C 1.213 175.962 174.700 0.082 0.000 0.919 260 T CA -0.251 61.930 62.100 0.136 0.000 1.136 260 T CB 0.593 69.517 68.868 0.094 0.000 0.875 260 T HN 0.062 nan 8.240 nan 0.000 0.532 261 R N 2.261 122.763 120.500 0.002 0.000 2.437 261 R HA 0.363 4.709 4.340 0.009 0.000 0.257 261 R C 0.050 176.298 176.300 -0.087 0.000 0.927 261 R CA 0.077 56.097 56.100 -0.133 0.000 1.078 261 R CB 0.478 30.636 30.300 -0.238 0.000 1.161 261 R HN 0.561 nan 8.270 nan 0.000 0.529 262 I N 1.061 121.611 120.570 -0.033 0.000 2.512 262 I HA 0.261 4.436 4.170 0.009 0.000 0.287 262 I C -0.868 175.252 176.117 0.006 0.000 1.069 262 I CA -0.908 60.382 61.300 -0.018 0.000 1.056 262 I CB 2.814 40.806 38.000 -0.015 0.000 1.229 262 I HN -0.388 nan 8.210 nan 0.000 0.429 263 V N 7.292 127.212 119.914 0.009 0.000 2.409 263 V HA 0.456 4.581 4.120 0.009 0.000 0.291 263 V C -0.037 176.072 176.094 0.024 0.000 1.020 263 V CA -0.420 61.891 62.300 0.017 0.000 0.848 263 V CB 1.871 33.701 31.823 0.012 0.000 0.990 263 V HN 0.474 nan 8.190 nan 0.000 0.430 264 I N 6.343 126.929 120.570 0.027 0.000 2.337 264 I HA 0.349 4.524 4.170 0.009 0.000 0.285 264 I C -0.720 175.419 176.117 0.038 0.000 1.041 264 I CA -0.319 61.003 61.300 0.037 0.000 1.199 264 I CB 1.054 39.071 38.000 0.029 0.000 1.370 264 I HN 0.381 nan 8.210 nan 0.000 0.470 265 L N 7.293 128.555 121.223 0.064 0.000 2.276 265 L HA 0.386 4.732 4.340 0.009 0.000 0.286 265 L C 0.024 176.939 176.870 0.075 0.000 1.061 265 L CA -0.137 54.764 54.840 0.102 0.000 0.807 265 L CB 0.775 42.937 42.059 0.172 0.000 1.177 265 L HN 0.571 nan 8.230 nan 0.000 0.429 266 E N 1.669 121.894 120.200 0.042 0.000 2.248 266 E HA 0.931 5.287 4.350 0.009 0.000 0.267 266 E C -0.331 176.221 176.600 -0.080 0.000 0.877 266 E CA -0.822 55.571 56.400 -0.012 0.000 0.759 266 E CB 2.185 31.879 29.700 -0.010 0.000 1.182 266 E HN 0.620 nan 8.360 nan 0.000 0.418 267 G N 0.850 109.553 108.800 -0.163 0.000 2.342 267 G HA2 0.211 4.176 3.960 0.009 0.000 0.297 267 G HA3 0.211 4.176 3.960 0.009 0.000 0.297 267 G C -0.183 174.452 174.900 -0.442 0.000 1.313 267 G CA -0.762 44.148 45.100 -0.317 0.000 0.830 267 G HN 0.471 nan 8.290 nan 0.000 0.506 268 L N -1.078 119.704 121.223 -0.735 0.000 2.095 268 L HA 0.114 4.459 4.340 0.009 0.000 0.204 268 L C 1.407 177.618 176.870 -1.097 0.000 1.080 268 L CA 1.062 55.290 54.840 -1.020 0.000 0.759 268 L CB -0.167 40.927 42.059 -1.609 0.000 0.914 268 L HN 0.517 nan 8.230 nan 0.000 0.439 269 Y N -0.921 118.884 120.300 -0.825 0.000 2.720 269 Y HA 0.263 4.818 4.550 0.010 0.000 0.277 269 Y C 1.485 177.082 175.900 -0.505 0.000 1.144 269 Y CA -0.535 57.019 58.100 -0.911 0.000 1.221 269 Y CB -0.557 36.697 38.460 -2.010 0.000 1.163 269 Y HN 0.011 nan 8.280 nan 0.000 0.537 270 L N -0.345 120.758 121.223 -0.199 0.000 2.362 270 L HA -0.073 4.272 4.340 0.009 0.000 0.219 270 L C 0.877 177.830 176.870 0.138 0.000 1.134 270 L CA 1.259 56.122 54.840 0.038 0.000 0.807 270 L CB -0.076 41.999 42.059 0.026 0.000 0.927 270 L HN 0.325 nan 8.230 nan 0.000 0.447 271 L N -1.602 119.672 121.223 0.086 0.000 3.202 271 L HA 0.215 4.560 4.340 0.009 0.000 0.278 271 L C -0.404 176.543 176.870 0.129 0.000 1.268 271 L CA -0.471 54.420 54.840 0.086 0.000 1.034 271 L CB 0.186 42.241 42.059 -0.007 0.000 1.407 271 L HN 0.009 nan 8.230 nan 0.000 0.581 272 Y N 1.989 122.317 120.300 0.047 0.000 2.336 272 Y HA 0.059 4.614 4.550 0.009 0.000 0.335 272 Y C 1.134 177.108 175.900 0.123 0.000 1.046 272 Y CA -0.999 57.129 58.100 0.046 0.000 1.198 272 Y CB 0.796 39.181 38.460 -0.124 0.000 1.182 272 Y HN 0.274 nan 8.280 nan 0.000 0.502 273 D N 2.362 122.688 120.400 -0.124 0.000 2.395 273 D HA -0.026 4.619 4.640 0.009 0.000 0.250 273 D C -0.432 175.884 176.300 0.026 0.000 1.203 273 D CA 0.366 54.353 54.000 -0.022 0.000 0.872 273 D CB -0.050 40.724 40.800 -0.042 0.000 0.941 273 D HN 0.282 nan 8.370 nan 0.000 0.504 274 Q N 0.478 120.365 119.800 0.146 0.000 2.387 274 Q HA 0.287 4.632 4.340 0.009 0.000 0.273 274 Q C 0.801 176.954 176.000 0.255 0.000 1.089 274 Q CA -0.572 55.349 55.803 0.195 0.000 0.824 274 Q CB 2.262 31.126 28.738 0.211 0.000 1.367 274 Q HN 0.379 nan 8.270 nan 0.000 0.443 275 E N 1.044 121.322 120.200 0.130 0.000 3.498 275 E HA -0.427 3.928 4.350 0.009 0.000 0.395 275 E C 0.214 176.812 176.600 -0.004 0.000 1.577 275 E CA 2.126 58.554 56.400 0.047 0.000 1.700 275 E CB -0.930 28.778 29.700 0.013 0.000 1.647 275 E HN 0.759 nan 8.360 nan 0.000 0.442 276 N N -0.198 118.407 118.700 -0.157 0.000 2.309 276 N HA -0.039 4.706 4.740 0.009 0.000 0.182 276 N C 1.665 177.085 175.510 -0.151 0.000 1.018 276 N CA 1.156 54.077 53.050 -0.216 0.000 0.876 276 N CB -0.260 38.010 38.487 -0.361 0.000 0.972 276 N HN 0.324 nan 8.380 nan 0.000 0.434 277 W N 1.772 123.117 121.300 0.075 0.000 2.363 277 W HA -0.091 4.575 4.660 0.009 0.000 0.296 277 W C 2.357 178.947 176.519 0.118 0.000 1.212 277 W CA 0.396 57.800 57.345 0.097 0.000 1.260 277 W CB -0.093 29.444 29.460 0.128 0.000 1.131 277 W HN 0.003 nan 8.180 nan 0.000 0.530 278 K N 1.316 121.905 120.400 0.315 0.000 2.152 278 K HA -0.192 4.133 4.320 0.009 0.000 0.206 278 K C 1.584 178.291 176.600 0.178 0.000 1.048 278 K CA 1.408 57.823 56.287 0.213 0.000 0.933 278 K CB -0.144 32.443 32.500 0.145 0.000 0.721 278 K HN 0.091 nan 8.250 nan 0.000 0.447 279 K N 0.244 120.721 120.400 0.130 0.000 2.432 279 K HA 0.008 4.333 4.320 0.009 0.000 0.196 279 K C 1.836 178.496 176.600 0.100 0.000 1.038 279 K CA 0.494 56.834 56.287 0.088 0.000 0.986 279 K CB 0.085 32.604 32.500 0.031 0.000 0.782 279 K HN 0.182 nan 8.250 nan 0.000 0.485 280 I N 0.330 120.998 120.570 0.164 0.000 2.142 280 I HA -0.331 3.845 4.170 0.009 0.000 0.240 280 I C 2.361 178.568 176.117 0.150 0.000 1.078 280 I CA 1.394 62.800 61.300 0.177 0.000 1.343 280 I CB -0.316 37.868 38.000 0.306 0.000 1.046 280 I HN 0.135 nan 8.210 nan 0.000 0.405 281 Y N 2.037 122.389 120.300 0.087 0.000 2.097 281 Y HA -0.362 4.193 4.550 0.008 0.000 0.282 281 Y C 2.670 178.586 175.900 0.026 0.000 1.152 281 Y CA 2.217 60.347 58.100 0.050 0.000 1.136 281 Y CB -0.392 38.095 38.460 0.044 0.000 0.975 281 Y HN -0.011 nan 8.280 nan 0.000 0.498 282 K N -0.744 119.639 120.400 -0.028 0.000 2.063 282 K HA -0.182 4.143 4.320 0.009 0.000 0.208 282 K C 1.916 178.425 176.600 -0.152 0.000 1.048 282 K CA 2.121 58.330 56.287 -0.129 0.000 0.928 282 K CB -0.377 32.139 32.500 0.027 0.000 0.713 282 K HN 0.391 nan 8.250 nan 0.000 0.442 283 T N 1.635 116.139 114.554 -0.082 0.000 2.746 283 T HA -0.116 4.239 4.350 0.009 0.000 0.267 283 T C 1.736 176.369 174.700 -0.111 0.000 1.039 283 T CA 1.499 63.552 62.100 -0.078 0.000 1.142 283 T CB -0.078 68.761 68.868 -0.049 0.000 0.866 283 T HN 0.181 nan 8.240 nan 0.000 0.444 284 L N 0.412 121.555 121.223 -0.133 0.000 2.162 284 L HA 0.140 4.486 4.340 0.009 0.000 0.205 284 L C 3.080 179.825 176.870 -0.208 0.000 1.086 284 L CA 0.770 55.528 54.840 -0.137 0.000 0.778 284 L CB -0.695 41.308 42.059 -0.093 0.000 0.928 284 L HN 0.215 nan 8.230 nan 0.000 0.446 285 A N 0.215 122.806 122.820 -0.381 0.000 1.908 285 A HA -0.237 4.088 4.320 0.009 0.000 0.218 285 A C 1.813 179.250 177.584 -0.246 0.000 1.181 285 A CA 1.945 53.712 52.037 -0.450 0.000 0.627 285 A CB -0.545 17.899 19.000 -0.927 0.000 0.818 285 A HN 0.334 nan 8.150 nan 0.000 0.445 286 D N -0.240 120.041 120.400 -0.199 0.000 2.354 286 D HA -0.109 4.536 4.640 0.009 0.000 0.216 286 D C 2.087 178.332 176.300 -0.091 0.000 0.970 286 D CA 1.662 55.590 54.000 -0.119 0.000 0.905 286 D CB -0.465 40.280 40.800 -0.092 0.000 0.903 286 D HN 0.691 nan 8.370 nan 0.000 0.508 287 T N -3.276 111.220 114.554 -0.096 0.000 2.995 287 T HA 0.103 4.459 4.350 0.009 0.000 0.269 287 T C 1.817 176.480 174.700 -0.061 0.000 1.091 287 T CA 1.081 63.140 62.100 -0.068 0.000 1.128 287 T CB -0.022 68.809 68.868 -0.061 0.000 0.891 287 T HN 0.202 nan 8.240 nan 0.000 0.492 288 G N 1.004 109.760 108.800 -0.074 0.000 2.143 288 G HA2 0.011 3.976 3.960 0.009 0.000 0.249 288 G HA3 0.011 3.976 3.960 0.009 0.000 0.249 288 G C 0.302 175.168 174.900 -0.057 0.000 0.981 288 G CA -0.261 44.803 45.100 -0.061 0.000 0.665 288 G HN 1.516 nan 8.290 nan 0.000 0.528 289 A N -0.584 122.199 122.820 -0.062 0.000 3.355 289 A HA 0.745 5.070 4.320 0.009 0.000 0.290 289 A C -0.527 177.023 177.584 -0.057 0.000 0.973 289 A CA 0.096 52.101 52.037 -0.054 0.000 0.933 289 A CB 0.561 19.533 19.000 -0.047 0.000 1.138 289 A HN 1.481 nan 8.150 nan 0.000 0.490 290 L N 0.589 121.772 121.223 -0.066 0.000 2.408 290 L HA 0.778 5.124 4.340 0.009 0.000 0.268 290 L C -1.554 175.276 176.870 -0.068 0.000 0.986 290 L CA -0.462 54.339 54.840 -0.067 0.000 0.820 290 L CB 1.690 43.687 42.059 -0.103 0.000 1.303 290 L HN 0.383 nan 8.230 nan 0.000 0.411 291 L N 5.244 126.421 121.223 -0.076 0.000 2.346 291 L HA 0.765 5.110 4.340 0.009 0.000 0.276 291 L C -1.093 175.621 176.870 -0.259 0.000 1.006 291 L CA -0.963 53.770 54.840 -0.179 0.000 0.817 291 L CB 2.184 44.174 42.059 -0.115 0.000 1.272 291 L HN 0.374 nan 8.230 nan 0.000 0.421 292 V N 2.714 122.366 119.914 -0.436 0.000 2.531 292 V HA 0.470 4.595 4.120 0.009 0.000 0.301 292 V C -1.263 174.482 176.094 -0.582 0.000 1.034 292 V CA -0.685 61.419 62.300 -0.327 0.000 0.865 292 V CB 1.708 33.486 31.823 -0.075 0.000 0.995 292 V HN 0.427 nan 8.190 nan 0.000 0.424 293 Y N 2.941 123.224 120.300 -0.029 0.000 2.462 293 Y HA 0.709 5.265 4.550 0.012 0.000 0.346 293 Y C 0.051 175.879 175.900 -0.120 0.000 0.976 293 Y CA -1.010 57.050 58.100 -0.067 0.000 1.044 293 Y CB 2.101 40.536 38.460 -0.042 0.000 1.230 293 Y HN 0.358 nan 8.280 nan 0.000 0.455 294 K N 4.001 124.373 120.400 -0.046 0.000 2.507 294 K HA 0.477 4.802 4.320 0.009 0.000 0.252 294 K C -1.322 175.212 176.600 -0.110 0.000 0.943 294 K CA -0.429 55.756 56.287 -0.170 0.000 0.808 294 K CB 1.222 33.457 32.500 -0.441 0.000 1.142 294 K HN 0.809 nan 8.250 nan 0.000 0.426 295 I N 3.375 123.918 120.570 -0.046 0.000 2.416 295 I HA 0.072 4.247 4.170 0.009 0.000 0.288 295 I C 0.096 176.227 176.117 0.023 0.000 1.051 295 I CA -0.196 61.099 61.300 -0.008 0.000 1.375 295 I CB 0.768 38.759 38.000 -0.015 0.000 1.407 295 I HN 0.294 nan 8.210 nan 0.000 0.516 296 D N 7.445 127.882 120.400 0.061 0.000 2.274 296 D HA 0.367 5.013 4.640 0.009 0.000 0.239 296 D C -0.008 176.329 176.300 0.061 0.000 1.104 296 D CA -0.245 53.810 54.000 0.092 0.000 0.840 296 D CB 1.589 42.464 40.800 0.124 0.000 1.100 296 D HN 0.383 nan 8.370 nan 0.000 0.477 297 I N -1.302 119.312 120.570 0.074 0.000 2.499 297 I HA 0.327 4.502 4.170 0.009 0.000 0.296 297 I C 0.232 176.404 176.117 0.092 0.000 0.992 297 I CA -0.662 60.680 61.300 0.070 0.000 1.297 297 I CB 1.437 39.489 38.000 0.087 0.000 1.410 297 I HN 0.041 nan 8.210 nan 0.000 0.507 298 D N 4.488 124.926 120.400 0.063 0.000 2.365 298 D HA 0.007 4.652 4.640 0.009 0.000 0.237 298 D C 0.582 176.951 176.300 0.114 0.000 1.190 298 D CA -0.080 53.968 54.000 0.080 0.000 0.867 298 D CB 0.638 41.460 40.800 0.036 0.000 1.050 298 D HN 0.745 nan 8.370 nan 0.000 0.491 299 Y N 4.485 124.822 120.300 0.060 0.000 2.014 299 Y HA -0.310 4.245 4.550 0.009 0.000 0.272 299 Y C 2.000 177.924 175.900 0.040 0.000 1.164 299 Y CA 1.891 60.053 58.100 0.102 0.000 1.114 299 Y CB 0.232 38.758 38.460 0.109 0.000 0.961 299 Y HN 0.465 nan 8.280 nan 0.000 0.489 300 E N 0.011 120.332 120.200 0.201 0.000 2.049 300 E HA -0.282 4.073 4.350 0.009 0.000 0.198 300 E C 2.400 178.945 176.600 -0.091 0.000 1.007 300 E CA 1.320 57.755 56.400 0.058 0.000 0.809 300 E CB -0.841 28.913 29.700 0.090 0.000 0.749 300 E HN 0.581 nan 8.360 nan 0.000 0.450 301 A N 0.631 123.422 122.820 -0.050 0.000 1.908 301 A HA -0.174 4.151 4.320 0.009 0.000 0.218 301 A C 2.458 179.953 177.584 -0.148 0.000 1.181 301 A CA 2.254 54.252 52.037 -0.066 0.000 0.627 301 A CB -0.845 18.152 19.000 -0.005 0.000 0.818 301 A HN 0.267 nan 8.150 nan 0.000 0.445 302 T N -0.755 113.683 114.554 -0.193 0.000 2.857 302 T HA -0.101 4.255 4.350 0.009 0.000 0.266 302 T C 1.846 176.128 174.700 -0.697 0.000 1.048 302 T CA 1.281 63.212 62.100 -0.282 0.000 1.139 302 T CB -0.180 68.608 68.868 -0.134 0.000 0.874 302 T HN 0.700 nan 8.240 nan 0.000 0.455 303 E N 1.173 120.761 120.200 -1.020 0.000 2.058 303 E HA -0.233 4.122 4.350 0.009 0.000 0.194 303 E C 2.242 178.359 176.600 -0.805 0.000 0.997 303 E CA 1.350 56.802 56.400 -1.579 0.000 0.801 303 E CB -0.073 29.058 29.700 -0.949 0.000 0.746 303 E HN 0.600 nan 8.360 nan 0.000 0.450 304 E N 0.533 120.467 120.200 -0.443 0.000 2.051 304 E HA -0.267 4.089 4.350 0.009 0.000 0.192 304 E C 2.340 178.801 176.600 -0.232 0.000 0.991 304 E CA 1.136 57.381 56.400 -0.258 0.000 0.799 304 E CB -0.122 29.485 29.700 -0.155 0.000 0.748 304 E HN 0.125 nan 8.360 nan 0.000 0.449 305 R N 0.088 120.450 120.500 -0.229 0.000 2.083 305 R HA -0.150 4.195 4.340 0.009 0.000 0.237 305 R C 2.308 178.522 176.300 -0.145 0.000 1.137 305 R CA 1.770 57.780 56.100 -0.150 0.000 0.951 305 R CB -0.218 30.015 30.300 -0.112 0.000 0.851 305 R HN 0.131 nan 8.270 nan 0.000 0.434 306 V N 0.869 120.636 119.914 -0.245 0.000 2.515 306 V HA -0.154 3.972 4.120 0.009 0.000 0.250 306 V C 2.424 178.389 176.094 -0.215 0.000 1.058 306 V CA 1.672 63.870 62.300 -0.169 0.000 1.064 306 V CB -0.496 31.223 31.823 -0.174 0.000 0.675 306 V HN 0.546 nan 8.190 nan 0.000 0.461 307 A N 0.038 122.689 122.820 -0.282 0.000 1.877 307 A HA -0.225 4.100 4.320 0.009 0.000 0.216 307 A C 2.301 179.849 177.584 -0.061 0.000 1.186 307 A CA 1.885 53.806 52.037 -0.194 0.000 0.620 307 A CB -0.405 18.487 19.000 -0.179 0.000 0.822 307 A HN 0.522 nan 8.150 nan 0.000 0.443 308 K N -0.591 119.773 120.400 -0.059 0.000 2.097 308 K HA -0.122 4.203 4.320 0.009 0.000 0.206 308 K C 2.299 178.919 176.600 0.033 0.000 1.049 308 K CA 1.389 57.667 56.287 -0.015 0.000 0.933 308 K CB -0.198 32.282 32.500 -0.033 0.000 0.717 308 K HN 0.399 nan 8.250 nan 0.000 0.442 309 R N 0.041 120.580 120.500 0.065 0.000 2.073 309 R HA -0.134 4.212 4.340 0.009 0.000 0.234 309 R C 2.180 178.577 176.300 0.162 0.000 1.134 309 R CA 1.505 57.671 56.100 0.110 0.000 0.952 309 R CB -0.410 29.976 30.300 0.143 0.000 0.850 309 R HN 0.311 nan 8.270 nan 0.000 0.433 310 H N 0.196 119.268 119.070 0.004 0.000 2.421 310 H HA -0.094 4.467 4.556 0.008 0.000 0.298 310 H C 1.737 177.072 175.328 0.012 0.000 1.087 310 H CA 1.058 57.117 56.048 0.018 0.000 1.330 310 H CB -0.173 29.608 29.762 0.031 0.000 1.388 310 H HN 0.058 nan 8.280 nan 0.000 0.526 311 L N 0.741 122.042 121.223 0.130 0.000 2.044 311 L HA -0.138 4.208 4.340 0.009 0.000 0.205 311 L C 1.839 178.733 176.870 0.041 0.000 1.075 311 L CA 1.621 56.501 54.840 0.066 0.000 0.747 311 L CB -0.484 41.598 42.059 0.039 0.000 0.903 311 L HN 0.207 nan 8.230 nan 0.000 0.435 312 Q N -1.150 118.670 119.800 0.034 0.000 2.226 312 Q HA -0.106 4.239 4.340 0.009 0.000 0.204 312 Q C 1.915 177.921 176.000 0.011 0.000 0.975 312 Q CA 1.518 57.331 55.803 0.016 0.000 0.866 312 Q CB -0.133 28.611 28.738 0.009 0.000 0.915 312 Q HN 0.494 nan 8.270 nan 0.000 0.440 313 S N -1.003 114.704 115.700 0.011 0.000 2.528 313 S HA 0.154 4.629 4.470 0.009 0.000 0.219 313 S C 1.322 175.920 174.600 -0.003 0.000 0.985 313 S CA 0.548 58.744 58.200 -0.006 0.000 0.914 313 S CB 0.686 63.863 63.200 -0.038 0.000 0.776 313 S HN 0.654 nan 8.310 nan 0.000 0.526 314 G N 1.000 109.806 108.800 0.011 0.000 2.175 314 G HA2 -0.234 3.732 3.960 0.009 0.000 0.244 314 G HA3 -0.234 3.732 3.960 0.009 0.000 0.244 314 G C 0.634 175.546 174.900 0.019 0.000 0.982 314 G CA 0.283 45.391 45.100 0.013 0.000 0.641 314 G HN 0.393 nan 8.290 nan 0.000 0.527 315 L N 0.442 121.677 121.223 0.019 0.000 2.191 315 L HA 0.254 4.599 4.340 0.009 0.000 0.212 315 L C 1.752 178.663 176.870 0.068 0.000 1.103 315 L CA 2.163 57.022 54.840 0.032 0.000 0.769 315 L CB -0.525 41.538 42.059 0.006 0.000 0.908 315 L HN 0.883 nan 8.230 nan 0.000 0.438 316 V N -6.059 113.902 119.914 0.078 0.000 3.102 316 V HA 0.555 4.680 4.120 0.009 0.000 0.312 316 V C 0.850 176.972 176.094 0.047 0.000 1.135 316 V CA -0.053 62.289 62.300 0.070 0.000 1.022 316 V CB 1.384 33.259 31.823 0.087 0.000 1.056 316 V HN 0.120 nan 8.190 nan 0.000 0.436 317 T N -1.639 112.937 114.554 0.037 0.000 3.057 317 T HA 0.269 4.624 4.350 0.009 0.000 0.254 317 T C 0.694 175.408 174.700 0.023 0.000 1.094 317 T CA 0.879 62.995 62.100 0.026 0.000 1.088 317 T CB -0.317 68.564 68.868 0.021 0.000 0.934 317 T HN 1.500 nan 8.240 nan 0.000 0.497 318 T N -1.590 112.979 114.554 0.025 0.000 2.864 318 T HA 0.607 4.962 4.350 0.009 0.000 0.299 318 T C 0.614 175.324 174.700 0.017 0.000 1.166 318 T CA -0.787 61.324 62.100 0.018 0.000 1.007 318 T CB 1.468 70.345 68.868 0.015 0.000 1.219 318 T HN -0.097 nan 8.240 nan 0.000 0.506 319 I N 1.602 122.176 120.570 0.007 0.000 2.394 319 I HA 0.088 4.263 4.170 0.009 0.000 0.251 319 I C 2.558 178.672 176.117 -0.005 0.000 1.136 319 I CA 1.906 63.203 61.300 -0.005 0.000 1.425 319 I CB -0.750 37.242 38.000 -0.015 0.000 1.079 319 I HN 0.893 nan 8.210 nan 0.000 0.425 320 A N -0.177 122.645 122.820 0.004 0.000 1.902 320 A HA -0.252 4.073 4.320 0.009 0.000 0.217 320 A C 2.231 179.827 177.584 0.020 0.000 1.181 320 A CA 2.022 54.065 52.037 0.011 0.000 0.623 320 A CB -0.758 18.251 19.000 0.015 0.000 0.818 320 A HN 0.555 nan 8.150 nan 0.000 0.443 321 E N -0.760 119.454 120.200 0.024 0.000 2.072 321 E HA -0.086 4.269 4.350 0.009 0.000 0.191 321 E C 2.147 178.768 176.600 0.035 0.000 0.985 321 E CA 0.756 57.177 56.400 0.035 0.000 0.801 321 E CB -0.372 29.352 29.700 0.040 0.000 0.750 321 E HN 0.611 nan 8.360 nan 0.000 0.452 322 G N 1.106 109.918 108.800 0.021 0.000 2.440 322 G HA2 -0.290 3.675 3.960 0.009 0.000 0.218 322 G HA3 -0.290 3.675 3.960 0.009 0.000 0.218 322 G C 1.516 176.392 174.900 -0.039 0.000 1.154 322 G CA 0.643 45.734 45.100 -0.015 0.000 0.767 322 G HN 0.107 nan 8.290 nan 0.000 0.552 323 R N -0.034 120.454 120.500 -0.020 0.000 2.081 323 R HA -0.029 4.316 4.340 0.009 0.000 0.235 323 R C 2.463 178.820 176.300 0.096 0.000 1.131 323 R CA 1.329 57.433 56.100 0.007 0.000 0.960 323 R CB -0.258 30.043 30.300 0.000 0.000 0.856 323 R HN 0.348 nan 8.270 nan 0.000 0.436 324 E N 1.415 121.659 120.200 0.073 0.000 2.110 324 E HA -0.199 4.156 4.350 0.009 0.000 0.193 324 E C 1.764 178.416 176.600 0.087 0.000 0.988 324 E CA 1.510 57.959 56.400 0.082 0.000 0.804 324 E CB -0.001 29.734 29.700 0.059 0.000 0.745 324 E HN 0.158 nan 8.360 nan 0.000 0.458 325 K N -0.983 119.462 120.400 0.076 0.000 2.097 325 K HA -0.165 4.161 4.320 0.009 0.000 0.206 325 K C 2.085 178.731 176.600 0.077 0.000 1.049 325 K CA 1.362 57.692 56.287 0.072 0.000 0.933 325 K CB -0.396 32.148 32.500 0.074 0.000 0.717 325 K HN 0.225 nan 8.250 nan 0.000 0.442 326 F N 1.668 121.565 119.950 -0.088 0.000 2.113 326 F HA -0.094 4.438 4.527 0.009 0.000 0.297 326 F C 2.085 177.873 175.800 -0.020 0.000 1.103 326 F CA 1.409 59.346 58.000 -0.104 0.000 1.248 326 F CB -0.027 38.865 39.000 -0.180 0.000 0.999 326 F HN -0.071 nan 8.300 nan 0.000 0.475 327 R N -0.113 120.485 120.500 0.164 0.000 2.096 327 R HA -0.123 4.222 4.340 0.009 0.000 0.235 327 R C 2.295 178.614 176.300 0.033 0.000 1.127 327 R CA 1.625 57.807 56.100 0.137 0.000 0.968 327 R CB -0.650 29.780 30.300 0.216 0.000 0.861 327 R HN 0.435 nan 8.270 nan 0.000 0.440 328 S N -0.261 115.454 115.700 0.026 0.000 2.548 328 S HA 0.033 4.508 4.470 0.009 0.000 0.215 328 S C 0.644 175.241 174.600 -0.005 0.000 0.976 328 S CA -0.306 57.904 58.200 0.016 0.000 0.908 328 S CB 0.120 63.340 63.200 0.034 0.000 0.781 328 S HN 0.064 nan 8.310 nan 0.000 0.519 329 N N 2.056 120.732 118.700 -0.040 0.000 2.546 329 N HA 0.244 4.989 4.740 0.009 0.000 0.238 329 N C -0.628 174.828 175.510 -0.089 0.000 0.984 329 N CA -0.214 52.814 53.050 -0.036 0.000 0.935 329 N CB 1.081 39.566 38.487 -0.004 0.000 1.122 329 N HN 0.007 nan 8.380 nan 0.000 0.510 330 D N 2.782 123.158 120.400 -0.040 0.000 2.384 330 D HA -0.067 4.578 4.640 0.009 0.000 0.222 330 D C 1.536 177.829 176.300 -0.011 0.000 0.976 330 D CA 0.590 54.570 54.000 -0.034 0.000 0.915 330 D CB 0.524 41.336 40.800 0.020 0.000 0.896 330 D HN 0.590 nan 8.370 nan 0.000 0.523 331 L N -0.488 120.738 121.223 0.005 0.000 2.375 331 L HA 0.050 4.396 4.340 0.009 0.000 0.215 331 L C 2.137 179.009 176.870 0.003 0.000 1.108 331 L CA 0.309 55.177 54.840 0.047 0.000 0.830 331 L CB 0.115 42.223 42.059 0.081 0.000 0.959 331 L HN 0.027 nan 8.230 nan 0.000 0.457 332 L N -0.129 121.050 121.223 -0.072 0.000 2.221 332 L HA -0.029 4.316 4.340 0.009 0.000 0.202 332 L C 1.900 178.545 176.870 -0.376 0.000 1.074 332 L CA 0.623 55.399 54.840 -0.108 0.000 0.795 332 L CB -0.350 41.677 42.059 -0.055 0.000 0.960 332 L HN 0.388 nan 8.230 nan 0.000 0.458 333 N N 0.202 118.475 118.700 -0.712 0.000 2.521 333 N HA -0.002 4.743 4.740 0.009 0.000 0.188 333 N C 1.294 176.660 175.510 -0.240 0.000 1.146 333 N CA 0.929 53.413 53.050 -0.942 0.000 0.893 333 N CB 0.116 38.099 38.487 -0.839 0.000 0.975 333 N HN 0.260 nan 8.380 nan 0.000 0.451 334 G N 0.246 108.974 108.800 -0.119 0.000 2.199 334 G HA2 -0.386 3.579 3.960 0.009 0.000 0.254 334 G HA3 -0.386 3.579 3.960 0.009 0.000 0.254 334 G C 1.157 176.076 174.900 0.032 0.000 0.982 334 G CA 0.349 45.444 45.100 -0.008 0.000 0.632 334 G HN 0.422 nan 8.290 nan 0.000 0.529 335 R N 0.119 120.630 120.500 0.017 0.000 2.091 335 R HA -0.038 4.307 4.340 0.009 0.000 0.238 335 R C 2.087 178.433 176.300 0.076 0.000 1.136 335 R CA 1.736 57.858 56.100 0.038 0.000 0.959 335 R CB -0.390 29.921 30.300 0.018 0.000 0.856 335 R HN 0.492 nan 8.270 nan 0.000 0.437 336 D N 0.645 121.119 120.400 0.123 0.000 2.104 336 D HA -0.132 4.513 4.640 0.009 0.000 0.194 336 D C 1.789 178.296 176.300 0.346 0.000 0.994 336 D CA 1.182 55.335 54.000 0.255 0.000 0.830 336 D CB 0.014 40.978 40.800 0.274 0.000 0.959 336 D HN 0.116 nan 8.370 nan 0.000 0.452 337 I N 0.517 121.260 120.570 0.287 0.000 2.208 337 I HA -0.236 3.940 4.170 0.009 0.000 0.245 337 I C 1.738 177.944 176.117 0.147 0.000 1.097 337 I CA 1.165 62.631 61.300 0.277 0.000 1.363 337 I CB -0.270 37.805 38.000 0.126 0.000 1.051 337 I HN 0.072 nan 8.210 nan 0.000 0.413 338 D N 0.712 121.165 120.400 0.088 0.000 2.144 338 D HA -0.133 4.512 4.640 0.009 0.000 0.200 338 D C 1.861 178.157 176.300 -0.008 0.000 0.978 338 D CA 1.020 55.048 54.000 0.046 0.000 0.833 338 D CB -0.430 40.396 40.800 0.044 0.000 0.961 338 D HN 0.307 nan 8.370 nan 0.000 0.470 339 N N 0.196 118.875 118.700 -0.036 0.000 2.309 339 N HA -0.101 4.644 4.740 0.009 0.000 0.182 339 N C 1.012 176.313 175.510 -0.349 0.000 1.018 339 N CA 0.780 53.721 53.050 -0.182 0.000 0.876 339 N CB -0.156 38.200 38.487 -0.220 0.000 0.972 339 N HN 0.416 nan 8.380 nan 0.000 0.434 340 H N -0.325 118.645 119.070 -0.166 0.000 2.487 340 H HA 0.168 4.730 4.556 0.009 0.000 0.290 340 H C -0.123 175.036 175.328 -0.282 0.000 1.081 340 H CA -0.551 55.277 56.048 -0.368 0.000 1.116 340 H CB 0.186 29.378 29.762 -0.951 0.000 1.560 340 H HN 0.048 nan 8.280 nan 0.000 0.548 341 L N 2.996 124.183 121.223 -0.061 0.000 2.477 341 L HA 0.087 4.432 4.340 0.009 0.000 0.272 341 L C 0.756 177.585 176.870 -0.068 0.000 1.157 341 L CA -0.192 54.625 54.840 -0.039 0.000 0.889 341 L CB -0.114 41.940 42.059 -0.009 0.000 1.158 341 L HN 0.177 nan 8.230 nan 0.000 0.473 342 I N 2.406 122.929 120.570 -0.078 0.000 2.880 342 I HA 0.048 4.224 4.170 0.009 0.000 0.296 342 I C 0.096 176.136 176.117 -0.128 0.000 1.220 342 I CA -0.157 61.083 61.300 -0.101 0.000 1.435 342 I CB 0.154 38.078 38.000 -0.126 0.000 1.339 342 I HN 0.470 nan 8.210 nan 0.000 0.583 343 K N 7.262 127.601 120.400 -0.102 0.000 2.127 343 K HA 0.336 4.661 4.320 0.009 0.000 0.261 343 K C -0.542 175.992 176.600 -0.111 0.000 1.129 343 K CA -0.188 56.045 56.287 -0.088 0.000 0.993 343 K CB 0.180 32.646 32.500 -0.056 0.000 1.410 343 K HN 0.644 nan 8.250 nan 0.000 0.380 344 V N -1.029 118.789 119.914 -0.160 0.000 2.841 344 V HA 0.297 4.422 4.120 0.009 0.000 0.310 344 V C 0.626 176.658 176.094 -0.102 0.000 1.090 344 V CA -0.970 61.228 62.300 -0.169 0.000 0.930 344 V CB 2.105 33.673 31.823 -0.426 0.000 1.014 344 V HN 0.537 nan 8.190 nan 0.000 0.425 345 D N 1.377 121.752 120.400 -0.041 0.000 2.349 345 D HA -0.064 4.581 4.640 0.009 0.000 0.224 345 D C 0.739 177.037 176.300 -0.003 0.000 1.029 345 D CA 0.482 54.473 54.000 -0.015 0.000 0.879 345 D CB -0.078 40.720 40.800 -0.003 0.000 0.906 345 D HN 0.773 nan 8.370 nan 0.000 0.528 346 N N 0.180 118.876 118.700 -0.006 0.000 2.270 346 N HA 0.169 4.914 4.740 0.009 0.000 0.198 346 N C 0.038 175.527 175.510 -0.035 0.000 1.117 346 N CA -0.255 52.799 53.050 0.007 0.000 0.845 346 N CB 0.705 39.237 38.487 0.076 0.000 0.980 346 N HN 0.140 nan 8.380 nan 0.000 0.486 347 I N 2.094 122.634 120.570 -0.049 0.000 2.363 347 I HA 0.067 4.243 4.170 0.009 0.000 0.292 347 I C -0.146 175.964 176.117 -0.011 0.000 1.075 347 I CA -0.329 60.921 61.300 -0.083 0.000 1.333 347 I CB 0.855 38.788 38.000 -0.111 0.000 1.415 347 I HN -0.204 nan 8.210 nan 0.000 0.502 348 V N 6.856 126.728 119.914 -0.070 0.000 2.389 348 V HA 0.076 4.202 4.120 0.009 0.000 0.264 348 V C 0.057 176.214 176.094 0.104 0.000 1.049 348 V CA -0.479 61.857 62.300 0.059 0.000 0.932 348 V CB -0.106 31.750 31.823 0.054 0.000 1.011 348 V HN 0.525 nan 8.190 nan 0.000 0.475 349 H N 5.164 124.273 119.070 0.065 0.000 2.767 349 H HA 0.536 5.097 4.556 0.009 0.000 0.316 349 H C 0.269 175.642 175.328 0.074 0.000 1.059 349 H CA -0.006 56.079 56.048 0.062 0.000 1.461 349 H CB 0.564 30.344 29.762 0.029 0.000 1.475 349 H HN 0.705 nan 8.280 nan 0.000 0.531 350 I N -0.124 120.526 120.570 0.134 0.000 2.846 350 I HA 0.659 4.834 4.170 0.009 0.000 0.307 350 I C -0.485 175.657 176.117 0.042 0.000 1.053 350 I CA -1.435 59.911 61.300 0.076 0.000 1.050 350 I CB 2.206 40.221 38.000 0.024 0.000 1.239 350 I HN 0.207 nan 8.210 nan 0.000 0.439 351 R N 2.388 122.895 120.500 0.012 0.000 2.668 351 R HA 0.397 4.743 4.340 0.009 0.000 0.279 351 R C -0.863 175.400 176.300 -0.061 0.000 0.976 351 R CA -0.823 55.270 56.100 -0.012 0.000 0.978 351 R CB 1.064 31.358 30.300 -0.009 0.000 1.133 351 R HN 0.786 nan 8.270 nan 0.000 0.484 352 N N 0.990 119.630 118.700 -0.099 0.000 2.646 352 N HA 0.068 4.813 4.740 0.009 0.000 0.303 352 N C -1.439 173.867 175.510 -0.340 0.000 1.921 352 N CA -0.122 52.808 53.050 -0.201 0.000 0.872 352 N CB 0.436 38.831 38.487 -0.153 0.000 1.327 352 N HN 0.360 nan 8.380 nan 0.000 0.492 353 D N 0.505 120.758 120.400 -0.245 0.000 2.350 353 D HA 0.144 4.790 4.640 0.009 0.000 0.249 353 D C 0.128 176.259 176.300 -0.281 0.000 1.119 353 D CA 0.439 54.317 54.000 -0.204 0.000 0.886 353 D CB 0.940 41.694 40.800 -0.076 0.000 1.195 353 D HN 0.407 nan 8.370 nan 0.000 0.437 354 H N 0.000 119.070 119.070 -0.000 0.000 2.539 354 H HA 0.000 4.560 4.556 0.007 0.000 0.296 354 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 354 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 354 H HN 0.000 nan 8.280 nan 0.000 0.496