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 3mb5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIREGDKVVL VDPRGKRYLI TVSKRDFHTD LGILKLEEII GRNFGEAIKS DATA SEQUENCE HKGHEFKILR PRIVDYLDKM KRGPQIVHPK DAALIVAYAG ISPGDFIVEA DATA SEQUENCE GVGSGALTLF LANIVGPEGR VVSYEIREDF AKLAWENIKW AGFDDRVTIK DATA SEQUENCE LKDIYEGIEE ENVDHVILDL PQPERVVEHA AKALKPGGFF VAYTPCSNQV DATA SEQUENCE MRLHEKLREF KDYFMKPRTI NVLVFDQEVK KECMRPRTTA LVHTGYITFA DATA SEQUENCE RRILE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.213 176.300 -0.144 0.000 1.140 1 M CA 0.000 55.232 55.300 -0.113 0.000 0.988 1 M CB 0.000 32.546 32.600 -0.090 0.000 1.302 2 I N 1.669 122.095 120.570 -0.239 0.000 2.529 2 I HA 0.439 4.608 4.170 -0.002 0.000 0.284 2 I C 0.032 176.074 176.117 -0.124 0.000 1.082 2 I CA -0.125 61.037 61.300 -0.231 0.000 1.406 2 I CB 0.745 38.529 38.000 -0.359 0.000 1.405 2 I HN 0.583 nan 8.210 nan 0.000 0.548 3 R N 3.649 124.102 120.500 -0.078 0.000 2.832 3 R HA 0.330 4.669 4.340 -0.002 0.000 0.271 3 R C -0.526 175.749 176.300 -0.041 0.000 0.996 3 R CA -0.988 55.081 56.100 -0.051 0.000 0.977 3 R CB 1.471 31.751 30.300 -0.033 0.000 1.168 3 R HN 0.554 nan 8.270 nan 0.000 0.482 4 E N 0.250 120.430 120.200 -0.033 0.000 2.502 4 E HA 0.008 4.357 4.350 -0.002 0.000 0.261 4 E C 0.494 177.085 176.600 -0.016 0.000 0.974 4 E CA 1.425 57.810 56.400 -0.024 0.000 0.936 4 E CB 0.303 29.992 29.700 -0.019 0.000 0.926 4 E HN 0.750 nan 8.360 nan 0.000 0.459 5 G N 3.916 112.710 108.800 -0.011 0.000 2.234 5 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.235 5 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.235 5 G C -0.155 174.744 174.900 -0.001 0.000 0.997 5 G CA 0.130 45.229 45.100 -0.003 0.000 0.623 5 G HN 0.648 nan 8.290 nan 0.000 0.514 6 D N 1.378 121.776 120.400 -0.004 0.000 2.382 6 D HA 0.475 5.114 4.640 -0.002 0.000 0.240 6 D C 0.733 177.040 176.300 0.012 0.000 1.146 6 D CA 0.334 54.340 54.000 0.010 0.000 0.897 6 D CB 0.684 41.496 40.800 0.020 0.000 1.197 6 D HN 0.382 nan 8.370 nan 0.000 0.432 7 K N 0.298 120.709 120.400 0.019 0.000 2.143 7 K HA 0.539 4.858 4.320 -0.002 0.000 0.272 7 K C -0.344 176.279 176.600 0.038 0.000 1.001 7 K CA -0.833 55.455 56.287 0.000 0.000 0.915 7 K CB 1.593 34.066 32.500 -0.044 0.000 1.047 7 K HN 0.288 nan 8.250 nan 0.000 0.458 8 V N -1.282 118.641 119.914 0.016 0.000 3.130 8 V HA 0.565 4.684 4.120 -0.002 0.000 0.310 8 V C -0.812 175.277 176.094 -0.008 0.000 1.158 8 V CA -1.030 61.320 62.300 0.083 0.000 1.029 8 V CB 1.959 33.863 31.823 0.134 0.000 1.057 8 V HN 0.384 nan 8.190 nan 0.000 0.436 9 V N 3.451 123.369 119.914 0.007 0.000 2.394 9 V HA 0.500 4.619 4.120 -0.002 0.000 0.282 9 V C -0.104 176.040 176.094 0.084 0.000 1.031 9 V CA -0.386 61.915 62.300 0.001 0.000 0.881 9 V CB 1.251 33.036 31.823 -0.062 0.000 0.982 9 V HN 0.758 nan 8.190 nan 0.000 0.451 10 L N 5.534 126.844 121.223 0.144 0.000 2.307 10 L HA 0.615 4.954 4.340 -0.002 0.000 0.284 10 L C -0.621 176.440 176.870 0.319 0.000 1.023 10 L CA -0.744 54.246 54.840 0.249 0.000 0.810 10 L CB 1.896 44.129 42.059 0.290 0.000 1.231 10 L HN 0.336 nan 8.230 nan 0.000 0.423 11 V N 1.936 121.981 119.914 0.219 0.000 2.357 11 V HA 0.195 4.314 4.120 -0.002 0.000 0.284 11 V C -0.185 175.879 176.094 -0.050 0.000 1.018 11 V CA -0.846 61.517 62.300 0.105 0.000 0.841 11 V CB 1.538 33.381 31.823 0.034 0.000 0.991 11 V HN 0.794 nan 8.190 nan 0.000 0.437 12 D N 6.189 126.491 120.400 -0.163 0.000 2.398 12 D HA 0.261 4.900 4.640 -0.002 0.000 0.247 12 D C -1.996 174.095 176.300 -0.349 0.000 1.227 12 D CA -2.149 51.469 54.000 -0.637 0.000 0.980 12 D CB 0.832 41.281 40.800 -0.585 0.000 1.106 12 D HN 0.205 nan 8.370 nan 0.000 0.493 13 P HA 0.020 nan 4.420 nan 0.000 0.226 13 P C 0.861 178.087 177.300 -0.123 0.000 1.153 13 P CA 0.946 63.938 63.100 -0.181 0.000 0.777 13 P CB 0.163 31.779 31.700 -0.141 0.000 0.794 14 R N -1.725 118.699 120.500 -0.127 0.000 2.310 14 R HA 0.257 4.596 4.340 -0.002 0.000 0.202 14 R C 1.305 177.567 176.300 -0.063 0.000 0.933 14 R CA 0.766 56.819 56.100 -0.079 0.000 1.054 14 R CB -0.334 29.926 30.300 -0.067 0.000 0.985 14 R HN 0.158 nan 8.270 nan 0.000 0.489 15 G N 1.890 110.647 108.800 -0.072 0.000 2.175 15 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.244 15 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.244 15 G C 0.048 174.917 174.900 -0.052 0.000 0.982 15 G CA 0.017 45.084 45.100 -0.054 0.000 0.641 15 G HN 0.325 nan 8.290 nan 0.000 0.527 16 K N 0.822 121.188 120.400 -0.056 0.000 2.298 16 K HA 0.504 4.823 4.320 -0.002 0.000 0.280 16 K C 0.500 177.048 176.600 -0.087 0.000 1.032 16 K CA -0.475 55.757 56.287 -0.092 0.000 0.958 16 K CB 0.316 32.752 32.500 -0.108 0.000 0.978 16 K HN 0.318 nan 8.250 nan 0.000 0.472 17 R N 2.855 123.259 120.500 -0.159 0.000 2.474 17 R HA 0.280 4.619 4.340 -0.002 0.000 0.295 17 R C -1.185 174.973 176.300 -0.237 0.000 0.980 17 R CA -0.589 55.461 56.100 -0.085 0.000 0.934 17 R CB 1.003 31.266 30.300 -0.062 0.000 1.101 17 R HN 0.506 nan 8.270 nan 0.000 0.469 18 Y N 1.926 122.287 120.300 0.102 0.000 2.338 18 Y HA 0.310 4.859 4.550 -0.002 0.000 0.333 18 Y C -0.342 175.559 175.900 0.002 0.000 0.968 18 Y CA -0.707 57.451 58.100 0.098 0.000 1.123 18 Y CB 1.593 40.146 38.460 0.156 0.000 1.165 18 Y HN 0.310 nan 8.280 nan 0.000 0.452 19 L N 6.807 128.113 121.223 0.139 0.000 2.259 19 L HA 0.602 4.941 4.340 -0.002 0.000 0.288 19 L C -0.960 175.963 176.870 0.088 0.000 1.051 19 L CA -0.663 54.211 54.840 0.055 0.000 0.824 19 L CB 0.075 42.158 42.059 0.041 0.000 1.206 19 L HN 0.694 nan 8.230 nan 0.000 0.429 20 I N 0.578 121.133 120.570 -0.024 0.000 3.002 20 I HA 0.591 4.760 4.170 -0.002 0.000 0.310 20 I C -0.261 175.838 176.117 -0.031 0.000 1.087 20 I CA -0.400 60.850 61.300 -0.083 0.000 1.017 20 I CB 2.200 39.971 38.000 -0.383 0.000 1.226 20 I HN 0.191 nan 8.210 nan 0.000 0.443 21 T N 3.082 117.634 114.554 -0.004 0.000 2.799 21 T HA 0.464 4.813 4.350 -0.002 0.000 0.286 21 T C -0.136 174.545 174.700 -0.032 0.000 0.973 21 T CA -0.440 61.664 62.100 0.006 0.000 1.035 21 T CB 1.269 70.167 68.868 0.049 0.000 0.932 21 T HN 0.458 nan 8.240 nan 0.000 0.469 22 V N 4.749 124.644 119.914 -0.033 0.000 2.479 22 V HA 0.422 4.541 4.120 -0.002 0.000 0.281 22 V C 0.621 176.700 176.094 -0.025 0.000 1.031 22 V CA 0.047 62.321 62.300 -0.044 0.000 1.038 22 V CB 0.028 31.821 31.823 -0.049 0.000 0.981 22 V HN 1.124 nan 8.190 nan 0.000 0.478 23 S N 4.325 120.011 115.700 -0.022 0.000 2.776 23 S HA 0.612 5.081 4.470 -0.002 0.000 0.292 23 S C -0.778 173.817 174.600 -0.008 0.000 1.187 23 S CA -1.150 57.045 58.200 -0.008 0.000 0.834 23 S CB 1.822 65.027 63.200 0.008 0.000 1.199 23 S HN 0.504 nan 8.310 nan 0.000 0.514 24 K N 1.484 121.883 120.400 -0.002 0.000 2.319 24 K HA 0.388 4.707 4.320 -0.002 0.000 0.237 24 K C -0.075 176.531 176.600 0.010 0.000 1.113 24 K CA -0.317 55.969 56.287 -0.002 0.000 1.072 24 K CB 0.141 32.639 32.500 -0.004 0.000 1.734 24 K HN 0.612 nan 8.250 nan 0.000 0.429 25 R N -0.733 119.779 120.500 0.019 0.000 2.764 25 R HA 0.372 4.711 4.340 -0.002 0.000 0.270 25 R C -1.541 174.792 176.300 0.054 0.000 1.014 25 R CA -1.010 55.114 56.100 0.040 0.000 0.904 25 R CB 0.946 31.281 30.300 0.057 0.000 1.236 25 R HN -0.075 nan 8.270 nan 0.000 0.466 26 D N 1.002 121.445 120.400 0.072 0.000 2.302 26 D HA 0.243 4.882 4.640 -0.002 0.000 0.248 26 D C -1.301 175.109 176.300 0.183 0.000 1.094 26 D CA 0.189 54.236 54.000 0.078 0.000 0.897 26 D CB 0.897 41.734 40.800 0.063 0.000 1.200 26 D HN 0.363 nan 8.370 nan 0.000 0.429 27 F N 2.453 122.375 119.950 -0.047 0.000 2.427 27 F HA 0.223 4.749 4.527 -0.002 0.000 0.348 27 F C -0.058 175.686 175.800 -0.094 0.000 1.125 27 F CA -0.667 57.307 58.000 -0.042 0.000 0.989 27 F CB 0.813 39.732 39.000 -0.135 0.000 1.165 27 F HN 0.261 nan 8.300 nan 0.000 0.442 28 H N 4.175 122.859 119.070 -0.643 0.000 2.580 28 H HA 0.337 4.892 4.556 -0.002 0.000 0.322 28 H C 0.104 175.061 175.328 -0.618 0.000 1.082 28 H CA -0.006 55.760 56.048 -0.470 0.000 1.383 28 H CB 1.575 31.161 29.762 -0.293 0.000 1.450 28 H HN 0.698 nan 8.280 nan 0.000 0.505 29 T N -1.187 113.203 114.554 -0.275 0.000 2.887 29 T HA 0.010 4.359 4.350 -0.002 0.000 0.292 29 T C 1.004 175.707 174.700 0.006 0.000 1.087 29 T CA -0.935 61.070 62.100 -0.159 0.000 1.009 29 T CB 1.759 70.545 68.868 -0.135 0.000 1.203 29 T HN 0.610 nan 8.240 nan 0.000 0.518 30 D N 0.116 120.563 120.400 0.077 0.000 2.378 30 D HA -0.044 4.595 4.640 -0.002 0.000 0.227 30 D C 1.064 177.405 176.300 0.069 0.000 1.012 30 D CA 0.430 54.476 54.000 0.075 0.000 0.905 30 D CB -0.075 40.773 40.800 0.079 0.000 0.895 30 D HN 0.523 nan 8.370 nan 0.000 0.532 31 L N -0.232 121.058 121.223 0.111 0.000 3.014 31 L HA 0.424 4.763 4.340 -0.002 0.000 0.263 31 L C 0.937 177.926 176.870 0.199 0.000 1.207 31 L CA -0.056 54.853 54.840 0.116 0.000 1.017 31 L CB 0.443 42.545 42.059 0.072 0.000 1.360 31 L HN 0.227 nan 8.230 nan 0.000 0.560 32 G N 0.572 109.432 108.800 0.100 0.000 2.498 32 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.651 32 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.651 32 G C -0.816 174.109 174.900 0.042 0.000 1.284 32 G CA -0.974 44.174 45.100 0.080 0.000 0.950 32 G HN -0.023 nan 8.290 nan 0.000 0.511 33 I N 0.486 121.179 120.570 0.205 0.000 2.365 33 I HA 0.464 4.633 4.170 -0.002 0.000 0.291 33 I C 0.491 176.551 176.117 -0.096 0.000 1.004 33 I CA -0.508 60.703 61.300 -0.148 0.000 1.311 33 I CB 1.133 38.900 38.000 -0.389 0.000 1.401 33 I HN 0.369 nan 8.210 nan 0.000 0.491 34 L N 6.829 127.955 121.223 -0.160 0.000 2.317 34 L HA 0.412 4.751 4.340 -0.002 0.000 0.281 34 L C 0.010 176.839 176.870 -0.068 0.000 1.024 34 L CA -0.884 53.873 54.840 -0.138 0.000 0.810 34 L CB 1.006 42.919 42.059 -0.243 0.000 1.240 34 L HN 0.400 nan 8.230 nan 0.000 0.427 35 K N 4.899 125.264 120.400 -0.058 0.000 2.231 35 K HA 0.237 4.556 4.320 -0.002 0.000 0.275 35 K C 0.871 177.446 176.600 -0.041 0.000 1.105 35 K CA -0.127 56.138 56.287 -0.038 0.000 0.931 35 K CB 1.011 33.492 32.500 -0.032 0.000 1.296 35 K HN 0.635 nan 8.250 nan 0.000 0.446 36 L N 1.060 122.263 121.223 -0.032 0.000 2.265 36 L HA -0.187 4.152 4.340 -0.002 0.000 0.215 36 L C 2.228 179.069 176.870 -0.047 0.000 1.117 36 L CA 1.108 55.916 54.840 -0.054 0.000 0.782 36 L CB -0.223 41.803 42.059 -0.055 0.000 0.914 36 L HN 0.651 nan 8.230 nan 0.000 0.441 37 E N 0.863 121.043 120.200 -0.033 0.000 2.160 37 E HA -0.258 4.090 4.350 -0.002 0.000 0.195 37 E C 1.793 178.370 176.600 -0.038 0.000 0.991 37 E CA 1.165 57.546 56.400 -0.032 0.000 0.810 37 E CB 0.089 29.775 29.700 -0.023 0.000 0.742 37 E HN 0.536 nan 8.360 nan 0.000 0.466 38 E N -0.110 120.066 120.200 -0.039 0.000 2.333 38 E HA -0.167 4.182 4.350 -0.002 0.000 0.198 38 E C 1.856 178.427 176.600 -0.049 0.000 1.007 38 E CA 0.706 57.083 56.400 -0.038 0.000 0.845 38 E CB -0.007 29.674 29.700 -0.031 0.000 0.766 38 E HN 0.446 nan 8.360 nan 0.000 0.507 39 I N 0.903 121.436 120.570 -0.061 0.000 2.617 39 I HA -0.081 4.088 4.170 -0.002 0.000 0.256 39 I C 0.930 176.989 176.117 -0.097 0.000 1.167 39 I CA 0.127 61.379 61.300 -0.081 0.000 1.469 39 I CB 0.077 38.024 38.000 -0.088 0.000 1.098 39 I HN -0.014 nan 8.210 nan 0.000 0.436 40 I N 2.074 122.598 120.570 -0.076 0.000 2.741 40 I HA -0.023 4.146 4.170 -0.002 0.000 0.288 40 I C 1.459 177.531 176.117 -0.075 0.000 1.192 40 I CA 0.870 62.125 61.300 -0.074 0.000 1.426 40 I CB -0.061 37.907 38.000 -0.052 0.000 1.367 40 I HN 0.444 nan 8.210 nan 0.000 0.563 41 G N 4.847 113.595 108.800 -0.088 0.000 2.179 41 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.260 41 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.260 41 G C 0.481 175.324 174.900 -0.095 0.000 0.977 41 G CA -0.309 44.743 45.100 -0.080 0.000 0.641 41 G HN 0.604 nan 8.290 nan 0.000 0.533 42 R N -0.156 120.268 120.500 -0.126 0.000 2.541 42 R HA 0.523 4.862 4.340 -0.002 0.000 0.263 42 R C -0.146 176.026 176.300 -0.213 0.000 1.112 42 R CA -0.656 55.361 56.100 -0.138 0.000 1.170 42 R CB 0.365 30.589 30.300 -0.127 0.000 1.167 42 R HN 0.185 nan 8.270 nan 0.000 0.582 43 N N 0.264 118.852 118.700 -0.187 0.000 2.335 43 N HA 0.267 5.006 4.740 -0.002 0.000 0.304 43 N C -0.828 174.551 175.510 -0.219 0.000 1.135 43 N CA -0.490 52.427 53.050 -0.222 0.000 0.817 43 N CB 0.901 39.341 38.487 -0.078 0.000 1.294 43 N HN 0.193 nan 8.380 nan 0.000 0.497 44 F N 0.661 120.603 119.950 -0.014 0.000 2.602 44 F HA 0.185 4.711 4.527 -0.002 0.000 0.367 44 F C 1.905 177.700 175.800 -0.009 0.000 1.126 44 F CA 1.199 59.191 58.000 -0.014 0.000 1.321 44 F CB -0.021 38.967 39.000 -0.020 0.000 1.094 44 F HN 0.764 nan 8.300 nan 0.000 0.594 45 G N 1.265 110.180 108.800 0.192 0.000 2.254 45 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.225 45 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.225 45 G C 0.330 175.266 174.900 0.061 0.000 1.003 45 G CA -0.022 45.138 45.100 0.101 0.000 0.622 45 G HN 0.573 nan 8.290 nan 0.000 0.507 46 E N 0.321 120.546 120.200 0.041 0.000 2.620 46 E HA 0.676 5.025 4.350 -0.002 0.000 0.255 46 E C 0.444 177.066 176.600 0.036 0.000 1.346 46 E CA 0.078 56.491 56.400 0.021 0.000 1.013 46 E CB 0.967 30.660 29.700 -0.011 0.000 1.131 46 E HN 0.966 nan 8.360 nan 0.000 0.608 47 A N 0.370 123.210 122.820 0.034 0.000 2.566 47 A HA 0.680 4.999 4.320 -0.002 0.000 0.292 47 A C -1.045 176.572 177.584 0.056 0.000 1.112 47 A CA -0.748 51.326 52.037 0.061 0.000 0.707 47 A CB 0.877 19.917 19.000 0.067 0.000 1.302 47 A HN 0.564 nan 8.150 nan 0.000 0.409 48 I N -2.202 118.422 120.570 0.090 0.000 3.002 48 I HA 0.742 4.911 4.170 -0.002 0.000 0.310 48 I C -0.754 175.442 176.117 0.132 0.000 1.087 48 I CA -1.006 60.337 61.300 0.072 0.000 1.017 48 I CB 2.269 40.285 38.000 0.026 0.000 1.226 48 I HN 0.500 nan 8.210 nan 0.000 0.443 49 K N 1.849 122.305 120.400 0.093 0.000 2.259 49 K HA 0.479 4.798 4.320 -0.002 0.000 0.249 49 K C -0.264 176.386 176.600 0.084 0.000 0.942 49 K CA -0.738 55.627 56.287 0.130 0.000 0.816 49 K CB 2.224 34.763 32.500 0.066 0.000 1.155 49 K HN 0.877 nan 8.250 nan 0.000 0.428 50 S N 0.754 116.531 115.700 0.129 0.000 2.634 50 S HA 0.001 4.470 4.470 -0.002 0.000 0.261 50 S C 1.373 175.987 174.600 0.024 0.000 1.271 50 S CA -0.287 57.940 58.200 0.045 0.000 0.985 50 S CB 0.398 63.661 63.200 0.104 0.000 0.968 50 S HN 0.901 nan 8.310 nan 0.000 0.568 51 H N 0.391 119.439 119.070 -0.038 0.000 2.521 51 H HA 0.085 4.640 4.556 -0.002 0.000 0.286 51 H C 0.807 176.115 175.328 -0.033 0.000 1.034 51 H CA 1.263 57.287 56.048 -0.041 0.000 1.278 51 H CB -0.257 29.469 29.762 -0.061 0.000 1.386 51 H HN 0.674 nan 8.280 nan 0.000 0.567 52 K N 0.280 120.352 120.400 -0.547 0.000 2.444 52 K HA 0.137 4.456 4.320 -0.002 0.000 0.193 52 K C 0.885 177.254 176.600 -0.386 0.000 1.024 52 K CA 0.356 56.385 56.287 -0.429 0.000 1.077 52 K CB 0.559 32.857 32.500 -0.337 0.000 0.833 52 K HN 0.516 nan 8.250 nan 0.000 0.517 53 G N 2.041 110.693 108.800 -0.246 0.000 2.143 53 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.249 53 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.249 53 G C -0.303 174.468 174.900 -0.216 0.000 0.981 53 G CA -0.193 44.783 45.100 -0.206 0.000 0.665 53 G HN 0.399 nan 8.290 nan 0.000 0.528 54 H N 0.554 119.661 119.070 0.060 0.000 2.548 54 H HA 0.417 4.972 4.556 -0.002 0.000 0.331 54 H C 0.400 175.830 175.328 0.169 0.000 1.093 54 H CA -0.061 56.037 56.048 0.083 0.000 1.367 54 H CB 1.321 31.142 29.762 0.097 0.000 1.455 54 H HN 0.526 nan 8.280 nan 0.000 0.519 55 E N 2.834 123.135 120.200 0.169 0.000 2.283 55 E HA 0.233 4.582 4.350 -0.002 0.000 0.278 55 E C -1.074 175.565 176.600 0.064 0.000 1.027 55 E CA -0.430 56.059 56.400 0.148 0.000 0.843 55 E CB 0.570 30.308 29.700 0.062 0.000 1.062 55 E HN 0.339 nan 8.360 nan 0.000 0.401 56 F N 3.523 123.507 119.950 0.057 0.000 2.460 56 F HA 0.351 4.877 4.527 -0.002 0.000 0.341 56 F C 0.171 175.999 175.800 0.046 0.000 1.130 56 F CA -0.963 57.073 58.000 0.060 0.000 0.962 56 F CB 1.545 40.577 39.000 0.053 0.000 1.171 56 F HN 0.181 nan 8.300 nan 0.000 0.436 57 K N 4.416 124.906 120.400 0.150 0.000 2.174 57 K HA 0.575 4.894 4.320 -0.002 0.000 0.275 57 K C -0.717 175.960 176.600 0.129 0.000 1.015 57 K CA -0.498 55.853 56.287 0.108 0.000 0.933 57 K CB 1.614 34.149 32.500 0.058 0.000 1.025 57 K HN 0.519 nan 8.250 nan 0.000 0.463 58 I N 4.377 125.020 120.570 0.121 0.000 2.321 58 I HA 0.281 4.450 4.170 -0.002 0.000 0.291 58 I C -0.419 175.845 176.117 0.245 0.000 0.998 58 I CA -0.471 60.922 61.300 0.156 0.000 1.227 58 I CB 0.566 38.621 38.000 0.093 0.000 1.368 58 I HN 0.287 nan 8.210 nan 0.000 0.466 59 L N 5.561 126.919 121.223 0.224 0.000 2.354 59 L HA 0.566 4.905 4.340 -0.002 0.000 0.264 59 L C 0.080 176.894 176.870 -0.094 0.000 1.008 59 L CA -0.949 53.951 54.840 0.100 0.000 0.819 59 L CB 2.245 44.294 42.059 -0.016 0.000 1.339 59 L HN 0.559 nan 8.230 nan 0.000 0.420 60 R N 2.020 122.107 120.500 -0.689 0.000 2.389 60 R HA 0.275 4.614 4.340 -0.002 0.000 0.295 60 R C -2.368 173.669 176.300 -0.439 0.000 1.075 60 R CA -1.327 54.177 56.100 -0.992 0.000 1.005 60 R CB 0.847 30.370 30.300 -1.296 0.000 0.987 60 R HN 0.227 nan 8.270 nan 0.000 0.452 61 P HA 0.070 nan 4.420 nan 0.000 0.267 61 P C -0.816 176.325 177.300 -0.265 0.000 1.205 61 P CA 0.117 62.989 63.100 -0.381 0.000 0.765 61 P CB 0.675 32.037 31.700 -0.563 0.000 0.828 62 R N 2.126 122.483 120.500 -0.239 0.000 2.923 62 R HA 0.339 4.678 4.340 -0.002 0.000 0.252 62 R C 1.153 177.445 176.300 -0.013 0.000 1.130 62 R CA -1.059 54.980 56.100 -0.103 0.000 1.043 62 R CB 0.332 30.567 30.300 -0.108 0.000 1.205 62 R HN 0.327 nan 8.270 nan 0.000 0.495 63 I N 1.963 122.563 120.570 0.050 0.000 2.264 63 I HA -0.246 3.923 4.170 -0.002 0.000 0.248 63 I C 2.045 178.198 176.117 0.059 0.000 1.111 63 I CA 1.531 62.897 61.300 0.109 0.000 1.382 63 I CB -0.217 37.800 38.000 0.027 0.000 1.060 63 I HN 0.542 nan 8.210 nan 0.000 0.418 64 V N -1.723 118.184 119.914 -0.012 0.000 2.490 64 V HA -0.218 3.901 4.120 -0.002 0.000 0.250 64 V C 2.002 178.079 176.094 -0.027 0.000 1.061 64 V CA 2.133 64.425 62.300 -0.013 0.000 1.064 64 V CB -1.196 30.609 31.823 -0.030 0.000 0.670 64 V HN 0.359 nan 8.190 nan 0.000 0.461 65 D N -0.363 119.973 120.400 -0.106 0.000 2.123 65 D HA -0.101 4.538 4.640 -0.002 0.000 0.200 65 D C 2.114 178.321 176.300 -0.155 0.000 0.976 65 D CA 1.841 55.730 54.000 -0.184 0.000 0.831 65 D CB -0.315 40.280 40.800 -0.341 0.000 0.974 65 D HN 0.616 nan 8.370 nan 0.000 0.469 66 Y N 1.251 121.484 120.300 -0.111 0.000 2.181 66 Y HA -0.093 4.456 4.550 -0.002 0.000 0.288 66 Y C 2.604 178.607 175.900 0.172 0.000 1.146 66 Y CA 0.544 58.574 58.100 -0.115 0.000 1.164 66 Y CB -0.359 37.888 38.460 -0.355 0.000 0.982 66 Y HN -0.109 nan 8.280 nan 0.000 0.515 67 L N -0.360 121.010 121.223 0.244 0.000 2.046 67 L HA -0.239 4.100 4.340 -0.002 0.000 0.208 67 L C 1.740 178.690 176.870 0.133 0.000 1.077 67 L CA 1.270 56.225 54.840 0.193 0.000 0.747 67 L CB -0.435 41.716 42.059 0.153 0.000 0.896 67 L HN 0.210 nan 8.230 nan 0.000 0.432 68 D N -0.308 120.147 120.400 0.091 0.000 2.224 68 D HA -0.100 4.539 4.640 -0.002 0.000 0.205 68 D C 1.830 178.169 176.300 0.065 0.000 0.965 68 D CA 0.992 55.016 54.000 0.041 0.000 0.852 68 D CB 0.078 40.878 40.800 0.001 0.000 0.947 68 D HN 0.130 nan 8.370 nan 0.000 0.494 69 K N 0.276 120.771 120.400 0.158 0.000 2.358 69 K HA 0.186 4.505 4.320 -0.002 0.000 0.200 69 K C 0.887 177.560 176.600 0.121 0.000 1.030 69 K CA -0.160 56.229 56.287 0.170 0.000 1.097 69 K CB 0.085 32.730 32.500 0.241 0.000 0.862 69 K HN 0.343 nan 8.250 nan 0.000 0.534 70 M N 0.044 119.743 119.600 0.166 0.000 2.240 70 M HA 0.147 4.626 4.480 -0.002 0.000 0.317 70 M C 0.245 176.443 176.300 -0.171 0.000 1.087 70 M CA 0.240 55.488 55.300 -0.087 0.000 1.176 70 M CB 0.458 33.153 32.600 0.158 0.000 1.439 70 M HN -0.249 nan 8.290 nan 0.000 0.452 71 K N 1.836 122.076 120.400 -0.267 0.000 2.322 71 K HA 0.223 4.542 4.320 -0.002 0.000 0.283 71 K C -0.870 175.666 176.600 -0.105 0.000 1.042 71 K CA -0.117 56.064 56.287 -0.177 0.000 0.958 71 K CB 0.632 33.014 32.500 -0.197 0.000 0.984 71 K HN 0.706 nan 8.250 nan 0.000 0.473 72 R N 2.333 122.781 120.500 -0.086 0.000 2.393 72 R HA 0.284 4.623 4.340 -0.002 0.000 0.310 72 R C 0.317 176.559 176.300 -0.097 0.000 0.968 72 R CA -0.514 55.535 56.100 -0.084 0.000 0.867 72 R CB 1.870 32.127 30.300 -0.071 0.000 1.124 72 R HN 0.872 nan 8.270 nan 0.000 0.450 73 G N 3.064 111.777 108.800 -0.146 0.000 2.694 73 G HA2 0.250 4.209 3.960 -0.002 0.000 0.212 73 G HA3 0.250 4.209 3.960 -0.002 0.000 0.212 73 G C -2.026 172.688 174.900 -0.309 0.000 2.030 73 G CA -0.239 44.737 45.100 -0.207 0.000 0.731 73 G HN 0.406 nan 8.290 nan 0.000 0.795 74 P HA 0.215 nan 4.420 nan 0.000 0.269 74 P C -0.530 176.620 177.300 -0.250 0.000 1.209 74 P CA -0.246 62.551 63.100 -0.504 0.000 0.776 74 P CB 0.602 31.842 31.700 -0.768 0.000 0.876 75 Q N 2.108 121.818 119.800 -0.149 0.000 2.320 75 Q HA 0.009 4.348 4.340 -0.002 0.000 0.311 75 Q C -0.116 175.818 176.000 -0.109 0.000 1.083 75 Q CA 0.532 56.281 55.803 -0.091 0.000 1.001 75 Q CB -0.871 27.847 28.738 -0.034 0.000 1.074 75 Q HN 0.407 nan 8.270 nan 0.000 0.379 76 I N 0.912 121.416 120.570 -0.110 0.000 2.720 76 I HA 0.345 4.514 4.170 -0.002 0.000 0.287 76 I C -0.325 175.680 176.117 -0.186 0.000 1.090 76 I CA -1.040 60.181 61.300 -0.132 0.000 1.384 76 I CB 0.811 38.748 38.000 -0.105 0.000 1.420 76 I HN 0.251 nan 8.210 nan 0.000 0.575 77 V N 4.898 124.649 119.914 -0.271 0.000 2.508 77 V HA 0.040 4.159 4.120 -0.002 0.000 0.281 77 V C 0.633 176.572 176.094 -0.258 0.000 1.041 77 V CA -0.188 61.861 62.300 -0.418 0.000 1.016 77 V CB 0.124 31.619 31.823 -0.547 0.000 0.984 77 V HN 0.712 nan 8.190 nan 0.000 0.478 78 H N 7.828 126.720 119.070 -0.296 0.000 2.815 78 H HA 0.090 4.645 4.556 -0.002 0.000 0.350 78 H C -1.717 173.467 175.328 -0.240 0.000 1.080 78 H CA -1.376 54.550 56.048 -0.203 0.000 1.433 78 H CB 1.801 31.463 29.762 -0.165 0.000 1.432 78 H HN 0.379 nan 8.280 nan 0.000 0.592 79 P HA -0.194 nan 4.420 nan 0.000 0.217 79 P C 1.333 178.588 177.300 -0.076 0.000 1.148 79 P CA 2.257 65.250 63.100 -0.178 0.000 0.828 79 P CB 0.096 31.740 31.700 -0.093 0.000 0.783 80 K N -0.850 119.682 120.400 0.220 0.000 2.147 80 K HA -0.147 4.172 4.320 -0.002 0.000 0.205 80 K C 1.207 177.748 176.600 -0.098 0.000 1.049 80 K CA 1.677 57.994 56.287 0.051 0.000 0.936 80 K CB -0.670 31.826 32.500 -0.007 0.000 0.722 80 K HN 0.063 nan 8.250 nan 0.000 0.446 81 D N 1.364 121.691 120.400 -0.122 0.000 2.162 81 D HA 0.008 4.647 4.640 -0.002 0.000 0.205 81 D C 2.104 178.232 176.300 -0.287 0.000 0.964 81 D CA 1.329 55.226 54.000 -0.172 0.000 0.847 81 D CB -0.171 40.541 40.800 -0.146 0.000 0.988 81 D HN 0.364 nan 8.370 nan 0.000 0.480 82 A N 1.410 123.942 122.820 -0.479 0.000 1.940 82 A HA -0.105 4.214 4.320 -0.002 0.000 0.219 82 A C 2.315 179.483 177.584 -0.694 0.000 1.176 82 A CA 2.214 53.769 52.037 -0.804 0.000 0.631 82 A CB -0.652 17.425 19.000 -1.539 0.000 0.814 82 A HN 0.232 nan 8.150 nan 0.000 0.446 83 A N -0.624 121.909 122.820 -0.477 0.000 1.902 83 A HA -0.038 4.281 4.320 -0.002 0.000 0.217 83 A C 2.042 179.570 177.584 -0.094 0.000 1.181 83 A CA 1.601 53.583 52.037 -0.091 0.000 0.623 83 A CB -0.432 18.571 19.000 0.005 0.000 0.818 83 A HN 0.396 nan 8.150 nan 0.000 0.443 84 L N -0.441 120.679 121.223 -0.171 0.000 2.156 84 L HA -0.028 4.311 4.340 -0.002 0.000 0.208 84 L C 2.395 179.230 176.870 -0.058 0.000 1.095 84 L CA 1.229 55.921 54.840 -0.247 0.000 0.770 84 L CB -1.055 40.806 42.059 -0.331 0.000 0.914 84 L HN 0.412 nan 8.230 nan 0.000 0.439 85 I N -1.022 119.542 120.570 -0.010 0.000 2.163 85 I HA -0.292 3.877 4.170 -0.002 0.000 0.243 85 I C 2.471 178.613 176.117 0.041 0.000 1.085 85 I CA 0.969 62.308 61.300 0.065 0.000 1.347 85 I CB -0.260 37.660 38.000 -0.132 0.000 1.044 85 I HN -0.009 nan 8.210 nan 0.000 0.408 86 V N 0.806 120.714 119.914 -0.009 0.000 2.358 86 V HA -0.264 3.855 4.120 -0.002 0.000 0.246 86 V C 2.632 178.731 176.094 0.008 0.000 1.047 86 V CA 1.961 64.270 62.300 0.015 0.000 1.035 86 V CB -0.866 31.054 31.823 0.161 0.000 0.658 86 V HN 0.487 nan 8.190 nan 0.000 0.452 87 A N -1.022 121.817 122.820 0.032 0.000 1.855 87 A HA -0.187 4.132 4.320 -0.002 0.000 0.215 87 A C 2.078 179.737 177.584 0.124 0.000 1.191 87 A CA 1.750 53.836 52.037 0.082 0.000 0.613 87 A CB -0.656 18.404 19.000 0.101 0.000 0.829 87 A HN 0.540 nan 8.150 nan 0.000 0.442 88 Y N -0.802 119.344 120.300 -0.258 0.000 2.475 88 Y HA 0.288 4.837 4.550 -0.002 0.000 0.289 88 Y C 2.558 178.017 175.900 -0.735 0.000 1.121 88 Y CA -0.117 57.657 58.100 -0.543 0.000 1.257 88 Y CB -0.628 37.244 38.460 -0.980 0.000 1.026 88 Y HN 0.329 nan 8.280 nan 0.000 0.555 89 A N -0.720 121.844 122.820 -0.426 0.000 2.275 89 A HA 0.415 4.734 4.320 -0.002 0.000 0.212 89 A C 1.881 179.201 177.584 -0.440 0.000 1.201 89 A CA 0.601 52.068 52.037 -0.950 0.000 0.843 89 A CB -0.884 17.792 19.000 -0.541 0.000 0.873 89 A HN 0.441 nan 8.150 nan 0.000 0.492 90 G N 0.196 108.883 108.800 -0.189 0.000 2.295 90 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.287 90 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.287 90 G C 0.036 174.956 174.900 0.034 0.000 1.055 90 G CA 0.323 45.418 45.100 -0.008 0.000 0.922 90 G HN 0.525 nan 8.290 nan 0.000 0.503 91 I N 0.719 121.240 120.570 -0.082 0.000 2.618 91 I HA 0.296 4.465 4.170 -0.002 0.000 0.284 91 I C 0.697 176.840 176.117 0.045 0.000 1.146 91 I CA 0.518 61.776 61.300 -0.070 0.000 1.425 91 I CB 0.895 38.784 38.000 -0.185 0.000 1.383 91 I HN 0.185 nan 8.210 nan 0.000 0.562 92 S N 6.229 121.994 115.700 0.107 0.000 2.595 92 S HA 0.447 4.916 4.470 -0.002 0.000 0.281 92 S C -2.549 172.096 174.600 0.074 0.000 1.117 92 S CA -1.259 56.992 58.200 0.085 0.000 0.873 92 S CB 2.119 65.384 63.200 0.108 0.000 1.108 92 S HN 0.325 nan 8.310 nan 0.000 0.477 93 P HA 0.175 nan 4.420 nan 0.000 0.261 93 P C 0.918 178.248 177.300 0.050 0.000 1.173 93 P CA 1.463 64.580 63.100 0.030 0.000 0.760 93 P CB 0.089 31.799 31.700 0.018 0.000 0.783 94 G N 1.966 110.795 108.800 0.048 0.000 2.195 94 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.246 94 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.246 94 G C 0.085 175.044 174.900 0.098 0.000 0.984 94 G CA -0.275 44.860 45.100 0.058 0.000 0.633 94 G HN 0.487 nan 8.290 nan 0.000 0.525 95 D N -0.152 120.328 120.400 0.134 0.000 2.400 95 D HA 0.445 5.084 4.640 -0.002 0.000 0.238 95 D C -0.052 176.406 176.300 0.264 0.000 1.157 95 D CA 0.134 54.254 54.000 0.201 0.000 0.889 95 D CB 0.489 41.452 40.800 0.273 0.000 1.199 95 D HN 0.068 nan 8.370 nan 0.000 0.436 96 F N 2.389 122.387 119.950 0.080 0.000 2.388 96 F HA 0.449 4.976 4.527 -0.001 0.000 0.358 96 F C -0.791 175.070 175.800 0.102 0.000 1.122 96 F CA -1.243 56.801 58.000 0.073 0.000 1.056 96 F CB 0.097 39.126 39.000 0.050 0.000 1.155 96 F HN 0.146 nan 8.300 nan 0.000 0.461 97 I N 6.446 127.113 120.570 0.162 0.000 2.474 97 I HA 0.392 4.561 4.170 -0.002 0.000 0.294 97 I C -0.911 175.153 176.117 -0.088 0.000 1.005 97 I CA -1.190 60.118 61.300 0.013 0.000 1.113 97 I CB 2.101 40.172 38.000 0.119 0.000 1.289 97 I HN 0.171 nan 8.210 nan 0.000 0.436 98 V N 5.620 125.447 119.914 -0.146 0.000 2.394 98 V HA 0.329 4.448 4.120 -0.002 0.000 0.282 98 V C -0.050 176.029 176.094 -0.024 0.000 1.031 98 V CA -0.409 61.853 62.300 -0.062 0.000 0.881 98 V CB 1.535 33.278 31.823 -0.134 0.000 0.982 98 V HN 0.723 nan 8.190 nan 0.000 0.451 99 E N 3.590 123.817 120.200 0.045 0.000 2.256 99 E HA 0.835 5.184 4.350 -0.002 0.000 0.267 99 E C -1.021 175.605 176.600 0.044 0.000 0.892 99 E CA -0.676 55.735 56.400 0.018 0.000 0.775 99 E CB 2.253 31.978 29.700 0.041 0.000 1.207 99 E HN 0.818 nan 8.360 nan 0.000 0.420 100 A N 2.226 125.041 122.820 -0.008 0.000 2.566 100 A HA 0.640 4.959 4.320 -0.002 0.000 0.297 100 A C -0.523 177.059 177.584 -0.003 0.000 1.059 100 A CA -0.221 51.826 52.037 0.018 0.000 0.691 100 A CB 1.487 20.469 19.000 -0.030 0.000 1.282 100 A HN 0.614 nan 8.150 nan 0.000 0.401 101 G N -0.349 108.462 108.800 0.020 0.000 2.476 101 G HA2 0.491 4.450 3.960 -0.002 0.000 0.286 101 G HA3 0.491 4.450 3.960 -0.002 0.000 0.286 101 G C 0.890 175.825 174.900 0.058 0.000 1.177 101 G CA 0.264 45.396 45.100 0.053 0.000 0.870 101 G HN 1.427 nan 8.290 nan 0.000 0.528 102 V N 2.225 122.191 119.914 0.087 0.000 2.392 102 V HA 0.077 4.196 4.120 -0.002 0.000 0.249 102 V C 2.294 178.422 176.094 0.057 0.000 1.059 102 V CA 3.150 65.501 62.300 0.085 0.000 1.051 102 V CB -1.066 30.828 31.823 0.118 0.000 0.658 102 V HN 1.790 nan 8.190 nan 0.000 0.455 103 G N -0.272 108.567 108.800 0.064 0.000 2.596 103 G HA2 -0.390 3.569 3.960 -0.002 0.000 0.304 103 G HA3 -0.390 3.569 3.960 -0.002 0.000 0.304 103 G C 0.977 175.836 174.900 -0.068 0.000 1.189 103 G CA 0.660 45.736 45.100 -0.041 0.000 0.986 103 G HN 0.668 nan 8.290 nan 0.000 0.548 104 S N 1.317 116.954 115.700 -0.105 0.000 2.528 104 S HA 0.380 4.849 4.470 -0.002 0.000 0.219 104 S C 1.927 176.535 174.600 0.013 0.000 0.985 104 S CA 1.507 59.667 58.200 -0.067 0.000 0.914 104 S CB 0.218 63.359 63.200 -0.099 0.000 0.776 104 S HN 2.484 nan 8.310 nan 0.000 0.526 105 G N 0.949 109.768 108.800 0.032 0.000 2.141 105 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.242 105 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.242 105 G C 0.819 175.767 174.900 0.079 0.000 0.982 105 G CA 0.421 45.569 45.100 0.080 0.000 0.662 105 G HN 0.605 nan 8.290 nan 0.000 0.527 106 A N -0.336 122.504 122.820 0.034 0.000 1.855 106 A HA 0.305 4.624 4.320 -0.002 0.000 0.215 106 A C 2.356 179.972 177.584 0.053 0.000 1.191 106 A CA 2.207 54.271 52.037 0.045 0.000 0.613 106 A CB -0.323 18.668 19.000 -0.016 0.000 0.829 106 A HN 1.290 nan 8.150 nan 0.000 0.442 107 L N 0.139 121.349 121.223 -0.021 0.000 2.083 107 L HA -0.118 4.221 4.340 -0.002 0.000 0.209 107 L C 2.426 179.326 176.870 0.050 0.000 1.083 107 L CA 2.812 57.628 54.840 -0.040 0.000 0.752 107 L CB -1.112 40.867 42.059 -0.133 0.000 0.899 107 L HN 0.413 nan 8.230 nan 0.000 0.433 108 T N -0.051 114.538 114.554 0.058 0.000 2.720 108 T HA -0.215 4.134 4.350 -0.002 0.000 0.268 108 T C 1.989 176.744 174.700 0.091 0.000 1.037 108 T CA 1.902 64.050 62.100 0.079 0.000 1.144 108 T CB -0.395 68.539 68.868 0.110 0.000 0.864 108 T HN 0.309 nan 8.240 nan 0.000 0.444 109 L N -0.458 120.858 121.223 0.155 0.000 2.046 109 L HA -0.026 4.313 4.340 -0.002 0.000 0.208 109 L C 2.313 179.267 176.870 0.139 0.000 1.077 109 L CA 1.457 56.432 54.840 0.225 0.000 0.747 109 L CB -0.577 41.658 42.059 0.292 0.000 0.896 109 L HN 0.217 nan 8.230 nan 0.000 0.432 110 F N 0.642 120.596 119.950 0.006 0.000 2.102 110 F HA -0.254 4.272 4.527 -0.001 0.000 0.298 110 F C 2.311 178.055 175.800 -0.093 0.000 1.105 110 F CA 1.498 59.480 58.000 -0.030 0.000 1.239 110 F CB 0.035 39.012 39.000 -0.039 0.000 0.991 110 F HN -0.100 nan 8.300 nan 0.000 0.474 111 L N -0.459 120.873 121.223 0.182 0.000 2.056 111 L HA -0.155 4.184 4.340 -0.002 0.000 0.207 111 L C 2.783 179.586 176.870 -0.111 0.000 1.078 111 L CA 0.968 55.845 54.840 0.062 0.000 0.749 111 L CB -1.155 40.932 42.059 0.047 0.000 0.901 111 L HN 0.196 nan 8.230 nan 0.000 0.433 112 A N 0.189 122.865 122.820 -0.240 0.000 1.902 112 A HA -0.267 4.052 4.320 -0.002 0.000 0.217 112 A C 2.161 179.276 177.584 -0.783 0.000 1.181 112 A CA 2.072 53.795 52.037 -0.523 0.000 0.623 112 A CB -0.864 17.697 19.000 -0.731 0.000 0.818 112 A HN 0.535 nan 8.150 nan 0.000 0.443 113 N N -0.086 118.136 118.700 -0.796 0.000 2.084 113 N HA -0.155 4.584 4.740 -0.002 0.000 0.190 113 N C 1.651 176.996 175.510 -0.275 0.000 1.030 113 N CA 1.715 54.465 53.050 -0.499 0.000 0.849 113 N CB -0.148 38.210 38.487 -0.215 0.000 1.012 113 N HN 0.351 nan 8.380 nan 0.000 0.423 114 I N 1.684 122.114 120.570 -0.232 0.000 2.252 114 I HA -0.174 3.995 4.170 -0.002 0.000 0.245 114 I C 2.535 178.600 176.117 -0.086 0.000 1.102 114 I CA 0.863 62.082 61.300 -0.135 0.000 1.385 114 I CB -1.384 36.569 38.000 -0.077 0.000 1.064 114 I HN 0.125 nan 8.210 nan 0.000 0.414 115 V N -0.629 119.230 119.914 -0.092 0.000 2.970 115 V HA 0.327 4.446 4.120 -0.002 0.000 0.260 115 V C 1.172 177.238 176.094 -0.047 0.000 1.100 115 V CA 0.479 62.758 62.300 -0.034 0.000 1.122 115 V CB -1.325 30.504 31.823 0.010 0.000 0.721 115 V HN 0.541 nan 8.190 nan 0.000 0.483 116 G N 0.699 109.438 108.800 -0.101 0.000 2.829 116 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.628 116 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.628 116 G C -1.266 173.609 174.900 -0.042 0.000 1.412 116 G CA -0.097 44.966 45.100 -0.062 0.000 0.864 116 G HN 0.365 nan 8.290 nan 0.000 0.544 117 P HA 0.022 nan 4.420 nan 0.000 0.225 117 P C 0.984 178.289 177.300 0.008 0.000 1.148 117 P CA 1.481 64.590 63.100 0.014 0.000 0.779 117 P CB 0.154 31.870 31.700 0.026 0.000 0.780 118 E N -0.451 119.751 120.200 0.003 0.000 2.474 118 E HA 0.195 4.544 4.350 -0.002 0.000 0.195 118 E C 1.321 177.924 176.600 0.004 0.000 1.039 118 E CA -0.057 56.344 56.400 0.002 0.000 0.881 118 E CB -0.428 29.273 29.700 0.003 0.000 0.970 118 E HN 0.181 nan 8.360 nan 0.000 0.486 119 G N 0.190 108.996 108.800 0.010 0.000 2.588 119 G HA2 0.479 4.438 3.960 -0.002 0.000 0.281 119 G HA3 0.479 4.438 3.960 -0.002 0.000 0.281 119 G C -0.252 174.673 174.900 0.041 0.000 1.236 119 G CA -0.521 44.601 45.100 0.036 0.000 0.969 119 G HN -0.109 nan 8.290 nan 0.000 0.504 120 R N -1.211 119.354 120.500 0.108 0.000 2.584 120 R HA 0.468 4.807 4.340 -0.002 0.000 0.276 120 R C -1.617 174.843 176.300 0.266 0.000 1.046 120 R CA -0.625 55.560 56.100 0.142 0.000 0.906 120 R CB 1.897 32.221 30.300 0.040 0.000 1.215 120 R HN 0.331 nan 8.270 nan 0.000 0.449 121 V N 2.575 122.610 119.914 0.202 0.000 2.487 121 V HA 0.441 4.560 4.120 -0.002 0.000 0.298 121 V C -0.215 176.010 176.094 0.217 0.000 1.028 121 V CA -0.898 61.521 62.300 0.199 0.000 0.860 121 V CB 2.259 34.151 31.823 0.116 0.000 0.991 121 V HN 0.409 nan 8.190 nan 0.000 0.427 122 V N 3.836 123.897 119.914 0.245 0.000 2.328 122 V HA 0.443 4.562 4.120 -0.002 0.000 0.278 122 V C 0.152 176.374 176.094 0.213 0.000 1.021 122 V CA -0.148 62.282 62.300 0.216 0.000 0.838 122 V CB 1.682 33.676 31.823 0.285 0.000 0.999 122 V HN 0.912 nan 8.190 nan 0.000 0.447 123 S N 4.786 120.580 115.700 0.157 0.000 2.433 123 S HA 0.630 5.099 4.470 -0.002 0.000 0.310 123 S C -0.722 173.973 174.600 0.158 0.000 1.097 123 S CA -0.448 57.859 58.200 0.178 0.000 1.103 123 S CB 0.643 63.925 63.200 0.136 0.000 0.992 123 S HN 0.563 nan 8.310 nan 0.000 0.469 124 Y N 1.810 122.109 120.300 -0.001 0.000 2.301 124 Y HA 0.515 5.064 4.550 -0.001 0.000 0.325 124 Y C 0.663 176.552 175.900 -0.019 0.000 1.203 124 Y CA -0.302 57.786 58.100 -0.021 0.000 1.255 124 Y CB 0.961 39.397 38.460 -0.041 0.000 1.232 124 Y HN 0.547 nan 8.280 nan 0.000 0.501 125 E N 2.396 122.648 120.200 0.087 0.000 2.347 125 E HA 0.217 4.566 4.350 -0.002 0.000 0.285 125 E C -0.590 176.018 176.600 0.014 0.000 0.925 125 E CA -0.435 56.002 56.400 0.061 0.000 0.779 125 E CB 0.819 30.564 29.700 0.074 0.000 1.233 125 E HN 0.579 nan 8.360 nan 0.000 0.414 126 I N 0.037 120.607 120.570 0.001 0.000 3.035 126 I HA 0.388 4.557 4.170 -0.002 0.000 0.271 126 I C 0.597 176.676 176.117 -0.063 0.000 1.190 126 I CA -0.216 61.063 61.300 -0.036 0.000 1.472 126 I CB 0.261 38.230 38.000 -0.051 0.000 1.116 126 I HN 0.041 nan 8.210 nan 0.000 0.443 127 R N 2.922 123.376 120.500 -0.076 0.000 2.210 127 R HA 0.188 4.527 4.340 -0.002 0.000 0.338 127 R C 0.441 176.664 176.300 -0.128 0.000 1.062 127 R CA 0.045 56.020 56.100 -0.208 0.000 0.902 127 R CB 0.939 30.910 30.300 -0.549 0.000 1.050 127 R HN 0.464 nan 8.270 nan 0.000 0.461 128 E N 1.357 121.488 120.200 -0.115 0.000 2.204 128 E HA -0.186 4.163 4.350 -0.002 0.000 0.194 128 E C 0.992 177.576 176.600 -0.026 0.000 0.989 128 E CA 1.267 57.632 56.400 -0.058 0.000 0.824 128 E CB 0.272 29.937 29.700 -0.059 0.000 0.756 128 E HN 0.584 nan 8.360 nan 0.000 0.477 129 D N 0.925 121.280 120.400 -0.076 0.000 2.097 129 D HA -0.211 4.428 4.640 -0.002 0.000 0.197 129 D C 1.849 178.250 176.300 0.168 0.000 0.984 129 D CA 1.202 55.202 54.000 -0.000 0.000 0.826 129 D CB -1.005 39.761 40.800 -0.057 0.000 0.973 129 D HN 0.298 nan 8.370 nan 0.000 0.460 130 F N 1.362 121.323 119.950 0.018 0.000 2.134 130 F HA -0.071 4.455 4.527 -0.002 0.000 0.299 130 F C 2.924 178.750 175.800 0.043 0.000 1.097 130 F CA 0.520 58.536 58.000 0.026 0.000 1.264 130 F CB -0.187 38.825 39.000 0.021 0.000 1.001 130 F HN 0.039 nan 8.300 nan 0.000 0.479 131 A N 0.469 123.421 122.820 0.219 0.000 1.940 131 A HA -0.223 4.096 4.320 -0.002 0.000 0.219 131 A C 2.089 179.777 177.584 0.173 0.000 1.176 131 A CA 1.683 53.810 52.037 0.151 0.000 0.631 131 A CB -0.603 18.431 19.000 0.057 0.000 0.814 131 A HN 0.308 nan 8.150 nan 0.000 0.446 132 K N -0.828 119.661 120.400 0.149 0.000 2.057 132 K HA -0.053 4.266 4.320 -0.002 0.000 0.207 132 K C 1.996 178.709 176.600 0.189 0.000 1.049 132 K CA 1.362 57.751 56.287 0.170 0.000 0.931 132 K CB -0.335 32.233 32.500 0.113 0.000 0.714 132 K HN 0.520 nan 8.250 nan 0.000 0.440 133 L N 0.588 121.906 121.223 0.158 0.000 2.017 133 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 133 L C 2.318 179.254 176.870 0.111 0.000 1.073 133 L CA 1.554 56.459 54.840 0.109 0.000 0.745 133 L CB -0.334 41.782 42.059 0.094 0.000 0.894 133 L HN 0.139 nan 8.230 nan 0.000 0.432 134 A N -0.518 122.394 122.820 0.153 0.000 1.902 134 A HA -0.300 4.019 4.320 -0.002 0.000 0.217 134 A C 2.231 179.955 177.584 0.233 0.000 1.181 134 A CA 1.760 53.897 52.037 0.166 0.000 0.623 134 A CB -1.394 17.712 19.000 0.177 0.000 0.818 134 A HN 0.830 nan 8.150 nan 0.000 0.443 135 W N 0.730 122.066 121.300 0.059 0.000 2.388 135 W HA -0.135 4.524 4.660 -0.002 0.000 0.294 135 W C 1.712 178.271 176.519 0.067 0.000 1.212 135 W CA 1.542 58.923 57.345 0.061 0.000 1.271 135 W CB 0.049 29.536 29.460 0.046 0.000 1.126 135 W HN 0.380 nan 8.180 nan 0.000 0.535 136 E N 0.502 120.739 120.200 0.062 0.000 2.077 136 E HA -0.214 4.135 4.350 -0.002 0.000 0.193 136 E C 1.641 178.213 176.600 -0.046 0.000 0.989 136 E CA 1.166 57.539 56.400 -0.046 0.000 0.800 136 E CB -0.881 28.814 29.700 -0.009 0.000 0.746 136 E HN 0.356 nan 8.360 nan 0.000 0.452 137 N N 0.747 119.450 118.700 0.004 0.000 2.120 137 N HA -0.106 4.633 4.740 -0.002 0.000 0.188 137 N C 2.133 177.725 175.510 0.136 0.000 1.024 137 N CA 0.792 53.910 53.050 0.112 0.000 0.852 137 N CB -0.298 38.253 38.487 0.106 0.000 1.003 137 N HN 0.209 nan 8.380 nan 0.000 0.424 138 I N 1.392 121.951 120.570 -0.019 0.000 2.179 138 I HA -0.235 3.934 4.170 -0.002 0.000 0.242 138 I C 2.205 178.131 176.117 -0.319 0.000 1.088 138 I CA 1.151 62.382 61.300 -0.115 0.000 1.357 138 I CB -0.106 37.831 38.000 -0.104 0.000 1.051 138 I HN 0.064 nan 8.210 nan 0.000 0.409 139 K N -0.301 119.795 120.400 -0.507 0.000 2.057 139 K HA -0.248 4.071 4.320 -0.002 0.000 0.207 139 K C 1.960 178.435 176.600 -0.209 0.000 1.049 139 K CA 1.804 57.825 56.287 -0.442 0.000 0.931 139 K CB -0.354 31.855 32.500 -0.485 0.000 0.714 139 K HN 0.365 nan 8.250 nan 0.000 0.440 140 W N 1.479 122.601 121.300 -0.297 0.000 2.338 140 W HA -0.201 4.458 4.660 -0.002 0.000 0.304 140 W C 1.829 178.145 176.519 -0.339 0.000 1.212 140 W CA 1.985 59.208 57.345 -0.204 0.000 1.264 140 W CB -0.237 29.163 29.460 -0.100 0.000 1.142 140 W HN 0.021 nan 8.180 nan 0.000 0.512 141 A N -0.149 122.300 122.820 -0.620 0.000 2.208 141 A HA 0.375 4.694 4.320 -0.002 0.000 0.209 141 A C 1.750 178.505 177.584 -1.382 0.000 1.161 141 A CA 1.074 52.207 52.037 -1.507 0.000 0.782 141 A CB -1.065 17.181 19.000 -1.256 0.000 0.816 141 A HN 0.996 nan 8.150 nan 0.000 0.477 142 G N -1.786 106.542 108.800 -0.786 0.000 2.137 142 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.237 142 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.237 142 G C 0.302 174.982 174.900 -0.365 0.000 1.002 142 G CA 0.329 45.106 45.100 -0.538 0.000 0.702 142 G HN 0.540 nan 8.290 nan 0.000 0.515 143 F N 0.800 120.605 119.950 -0.242 0.000 2.641 143 F HA 0.140 4.666 4.527 -0.002 0.000 0.302 143 F C 1.989 177.723 175.800 -0.110 0.000 1.098 143 F CA 0.006 57.913 58.000 -0.155 0.000 1.318 143 F CB 0.421 39.342 39.000 -0.132 0.000 1.035 143 F HN 0.290 nan 8.300 nan 0.000 0.551 144 D N 0.031 120.409 120.400 -0.037 0.000 2.378 144 D HA -0.193 4.446 4.640 -0.002 0.000 0.222 144 D C 1.266 177.654 176.300 0.147 0.000 0.980 144 D CA 0.895 54.889 54.000 -0.009 0.000 0.907 144 D CB -0.469 40.179 40.800 -0.254 0.000 0.899 144 D HN 0.388 nan 8.370 nan 0.000 0.527 145 D N 1.713 122.176 120.400 0.105 0.000 2.264 145 D HA -0.223 4.416 4.640 -0.002 0.000 0.208 145 D C 1.825 178.186 176.300 0.102 0.000 0.966 145 D CA 0.928 54.986 54.000 0.097 0.000 0.864 145 D CB -0.384 40.459 40.800 0.072 0.000 0.933 145 D HN 0.545 nan 8.370 nan 0.000 0.499 146 R N -0.520 120.053 120.500 0.122 0.000 2.539 146 R HA 0.302 4.641 4.340 -0.002 0.000 0.342 146 R C -0.631 175.738 176.300 0.116 0.000 0.941 146 R CA -0.274 55.878 56.100 0.086 0.000 1.146 146 R CB 0.569 30.887 30.300 0.030 0.000 1.541 146 R HN -0.023 nan 8.270 nan 0.000 0.525 147 V N 1.727 121.755 119.914 0.190 0.000 2.459 147 V HA 0.464 4.583 4.120 -0.002 0.000 0.295 147 V C -0.421 175.862 176.094 0.314 0.000 1.029 147 V CA -0.465 61.981 62.300 0.243 0.000 0.874 147 V CB 1.884 33.881 31.823 0.289 0.000 0.985 147 V HN 0.168 nan 8.190 nan 0.000 0.438 148 T N 5.516 120.183 114.554 0.187 0.000 2.863 148 T HA 0.670 5.019 4.350 -0.002 0.000 0.285 148 T C -0.443 174.249 174.700 -0.014 0.000 1.009 148 T CA -0.278 61.847 62.100 0.042 0.000 0.989 148 T CB 1.497 70.368 68.868 0.005 0.000 1.004 148 T HN 0.381 nan 8.240 nan 0.000 0.455 149 I N 2.723 123.185 120.570 -0.181 0.000 2.377 149 I HA 0.395 4.564 4.170 -0.002 0.000 0.293 149 I C 0.156 176.130 176.117 -0.238 0.000 0.987 149 I CA -0.776 60.431 61.300 -0.155 0.000 1.185 149 I CB 1.388 39.305 38.000 -0.139 0.000 1.341 149 I HN 0.289 nan 8.210 nan 0.000 0.455 150 K N 7.008 127.241 120.400 -0.278 0.000 2.265 150 K HA 0.484 4.803 4.320 -0.002 0.000 0.267 150 K C -0.791 175.634 176.600 -0.291 0.000 0.994 150 K CA -0.636 55.423 56.287 -0.379 0.000 0.860 150 K CB 1.836 33.903 32.500 -0.722 0.000 1.099 150 K HN 0.510 nan 8.250 nan 0.000 0.448 151 L N 4.993 126.092 121.223 -0.206 0.000 2.384 151 L HA 0.182 4.521 4.340 -0.002 0.000 0.258 151 L C -0.070 176.732 176.870 -0.113 0.000 1.266 151 L CA 0.089 54.850 54.840 -0.131 0.000 1.162 151 L CB -0.456 41.538 42.059 -0.107 0.000 1.375 151 L HN 0.330 nan 8.230 nan 0.000 0.420 152 K N 0.861 121.205 120.400 -0.094 0.000 2.527 152 K HA 0.252 4.570 4.320 -0.002 0.000 0.260 152 K C -1.270 175.382 176.600 0.087 0.000 0.937 152 K CA -0.886 55.392 56.287 -0.014 0.000 0.826 152 K CB 2.745 35.220 32.500 -0.042 0.000 1.359 152 K HN 0.053 nan 8.250 nan 0.000 0.434 153 D N 2.775 123.208 120.400 0.054 0.000 2.352 153 D HA 0.078 4.717 4.640 -0.002 0.000 0.245 153 D C 0.908 177.222 176.300 0.024 0.000 1.224 153 D CA -0.142 53.852 54.000 -0.010 0.000 0.879 153 D CB 0.527 41.319 40.800 -0.013 0.000 1.057 153 D HN 0.561 nan 8.370 nan 0.000 0.491 154 I N 4.132 124.670 120.570 -0.054 0.000 2.756 154 I HA -0.229 3.940 4.170 -0.002 0.000 0.262 154 I C 1.049 177.196 176.117 0.049 0.000 1.225 154 I CA 0.714 61.935 61.300 -0.132 0.000 1.472 154 I CB 0.037 37.820 38.000 -0.362 0.000 1.094 154 I HN 0.515 nan 8.210 nan 0.000 0.454 155 Y N 0.281 120.621 120.300 0.068 0.000 2.483 155 Y HA -0.156 4.395 4.550 0.001 0.000 0.291 155 Y C 2.140 178.156 175.900 0.193 0.000 1.143 155 Y CA -0.097 58.082 58.100 0.132 0.000 1.289 155 Y CB 0.007 38.517 38.460 0.082 0.000 0.983 155 Y HN 0.206 nan 8.280 nan 0.000 0.556 156 E N 0.114 120.439 120.200 0.207 0.000 2.442 156 E HA 0.194 4.543 4.350 -0.002 0.000 0.195 156 E C 0.883 177.394 176.600 -0.148 0.000 1.030 156 E CA 0.540 57.001 56.400 0.102 0.000 0.869 156 E CB 0.614 30.358 29.700 0.073 0.000 0.857 156 E HN 0.456 nan 8.360 nan 0.000 0.505 157 G N 0.511 109.051 108.800 -0.435 0.000 2.337 157 G HA2 0.127 4.086 3.960 -0.002 0.000 0.310 157 G HA3 0.127 4.086 3.960 -0.002 0.000 0.310 157 G C -1.310 173.358 174.900 -0.387 0.000 1.534 157 G CA -1.007 43.612 45.100 -0.803 0.000 0.982 157 G HN 0.006 nan 8.290 nan 0.000 0.672 158 I N 1.022 121.398 120.570 -0.324 0.000 2.362 158 I HA 0.296 4.465 4.170 -0.002 0.000 0.289 158 I C 1.134 177.255 176.117 0.006 0.000 0.994 158 I CA -0.579 60.639 61.300 -0.137 0.000 1.158 158 I CB 1.869 39.789 38.000 -0.133 0.000 1.315 158 I HN 0.770 nan 8.210 nan 0.000 0.451 159 E N 3.218 123.501 120.200 0.138 0.000 2.216 159 E HA -0.083 4.266 4.350 -0.002 0.000 0.192 159 E C -0.070 176.604 176.600 0.124 0.000 0.988 159 E CA 0.634 57.105 56.400 0.118 0.000 0.834 159 E CB 0.239 30.017 29.700 0.130 0.000 0.772 159 E HN 0.561 nan 8.360 nan 0.000 0.479 160 E N 1.218 121.513 120.200 0.159 0.000 2.373 160 E HA 0.134 4.483 4.350 -0.002 0.000 0.263 160 E C -0.422 176.259 176.600 0.135 0.000 1.073 160 E CA 0.336 56.856 56.400 0.200 0.000 0.894 160 E CB 0.704 30.540 29.700 0.226 0.000 1.008 160 E HN 0.063 nan 8.360 nan 0.000 0.420 161 E N 0.884 121.203 120.200 0.199 0.000 2.336 161 E HA 0.361 4.710 4.350 -0.002 0.000 0.267 161 E C -0.873 175.841 176.600 0.189 0.000 0.906 161 E CA -0.967 55.517 56.400 0.141 0.000 0.781 161 E CB 1.327 31.096 29.700 0.116 0.000 1.261 161 E HN 0.481 nan 8.360 nan 0.000 0.436 162 N N -0.382 118.386 118.700 0.114 0.000 2.738 162 N HA -0.167 4.572 4.740 -0.002 0.000 0.249 162 N C -0.999 174.602 175.510 0.150 0.000 1.047 162 N CA -0.067 53.054 53.050 0.119 0.000 0.707 162 N CB -0.984 37.583 38.487 0.133 0.000 0.937 162 N HN 0.070 nan 8.380 nan 0.000 0.545 163 V N 0.345 120.256 119.914 -0.005 0.000 2.607 163 V HA 0.061 4.180 4.120 -0.002 0.000 0.289 163 V C 1.334 177.349 176.094 -0.130 0.000 1.053 163 V CA -0.193 61.970 62.300 -0.228 0.000 0.996 163 V CB 1.533 33.129 31.823 -0.379 0.000 0.995 163 V HN 0.265 nan 8.190 nan 0.000 0.476 164 D N 1.309 121.622 120.400 -0.144 0.000 2.123 164 D HA 0.002 4.641 4.640 -0.002 0.000 0.200 164 D C 0.347 176.293 176.300 -0.590 0.000 0.976 164 D CA 1.430 55.242 54.000 -0.312 0.000 0.831 164 D CB 0.233 40.873 40.800 -0.267 0.000 0.974 164 D HN 0.626 nan 8.370 nan 0.000 0.469 165 H N -1.156 117.943 119.070 0.048 0.000 2.996 165 H HA 0.358 4.912 4.556 -0.002 0.000 0.368 165 H C -0.956 174.366 175.328 -0.010 0.000 1.185 165 H CA -0.568 55.532 56.048 0.087 0.000 1.160 165 H CB 1.959 31.785 29.762 0.107 0.000 1.820 165 H HN -0.291 nan 8.280 nan 0.000 0.547 166 V N 4.375 124.360 119.914 0.120 0.000 2.378 166 V HA 0.247 4.366 4.120 -0.002 0.000 0.288 166 V C -0.142 175.864 176.094 -0.146 0.000 1.016 166 V CA -0.579 61.706 62.300 -0.024 0.000 0.840 166 V CB 1.324 33.153 31.823 0.009 0.000 0.994 166 V HN 0.462 nan 8.190 nan 0.000 0.431 167 I N 6.671 127.155 120.570 -0.143 0.000 2.389 167 I HA 0.512 4.681 4.170 -0.002 0.000 0.288 167 I C -0.392 175.603 176.117 -0.203 0.000 0.999 167 I CA -0.395 60.786 61.300 -0.198 0.000 1.129 167 I CB 1.625 39.552 38.000 -0.122 0.000 1.288 167 I HN 0.394 nan 8.210 nan 0.000 0.444 168 L N 5.483 126.546 121.223 -0.268 0.000 2.365 168 L HA 0.521 4.860 4.340 -0.002 0.000 0.273 168 L C -0.614 176.206 176.870 -0.082 0.000 1.000 168 L CA -0.474 54.260 54.840 -0.177 0.000 0.819 168 L CB 2.316 44.244 42.059 -0.218 0.000 1.284 168 L HN 0.425 nan 8.230 nan 0.000 0.418 169 D N 4.308 124.696 120.400 -0.020 0.000 2.363 169 D HA 0.550 5.189 4.640 -0.002 0.000 0.258 169 D C -1.377 174.963 176.300 0.068 0.000 1.259 169 D CA -0.211 53.827 54.000 0.063 0.000 0.921 169 D CB 0.792 41.588 40.800 -0.008 0.000 1.201 169 D HN 0.287 nan 8.370 nan 0.000 0.524 170 L N 0.954 122.232 121.223 0.092 0.000 2.630 170 L HA 0.718 5.057 4.340 -0.002 0.000 0.258 170 L C -2.207 174.749 176.870 0.142 0.000 1.072 170 L CA -1.782 53.125 54.840 0.111 0.000 0.885 170 L CB 0.154 42.267 42.059 0.089 0.000 1.502 170 L HN -0.228 nan 8.230 nan 0.000 0.406 171 P HA 0.047 nan 4.420 nan 0.000 0.220 171 P C -0.281 177.092 177.300 0.121 0.000 1.152 171 P CA 1.229 64.413 63.100 0.140 0.000 0.812 171 P CB 0.249 32.036 31.700 0.145 0.000 0.792 172 Q N -0.635 119.268 119.800 0.172 0.000 2.943 172 Q HA 0.170 4.509 4.340 -0.002 0.000 0.327 172 Q C -1.908 174.107 176.000 0.025 0.000 0.937 172 Q CA -1.517 54.299 55.803 0.021 0.000 0.914 172 Q CB 1.137 29.779 28.738 -0.160 0.000 1.339 172 Q HN 0.217 nan 8.270 nan 0.000 0.417 173 P HA -0.235 nan 4.420 nan 0.000 0.222 173 P C 1.023 178.384 177.300 0.100 0.000 1.147 173 P CA 1.180 64.365 63.100 0.141 0.000 0.790 173 P CB 0.339 32.120 31.700 0.135 0.000 0.780 174 E N 1.605 121.792 120.200 -0.021 0.000 2.209 174 E HA -0.205 4.144 4.350 -0.002 0.000 0.196 174 E C 1.608 178.094 176.600 -0.191 0.000 0.993 174 E CA 1.072 57.399 56.400 -0.122 0.000 0.819 174 E CB -0.933 28.697 29.700 -0.116 0.000 0.745 174 E HN 0.317 nan 8.360 nan 0.000 0.477 175 R N 0.573 120.935 120.500 -0.231 0.000 2.339 175 R HA 0.073 4.412 4.340 -0.002 0.000 0.199 175 R C 1.547 177.755 176.300 -0.152 0.000 1.018 175 R CA 0.626 56.537 56.100 -0.315 0.000 1.036 175 R CB 0.198 30.058 30.300 -0.733 0.000 0.899 175 R HN 0.079 nan 8.270 nan 0.000 0.473 176 V N -0.952 118.939 119.914 -0.038 0.000 3.605 176 V HA -0.002 4.117 4.120 -0.002 0.000 0.284 176 V C 1.863 177.925 176.094 -0.053 0.000 1.386 176 V CA 0.254 62.600 62.300 0.076 0.000 1.053 176 V CB 0.923 32.886 31.823 0.234 0.000 0.857 176 V HN -0.004 nan 8.190 nan 0.000 0.436 177 V N 0.834 120.571 119.914 -0.295 0.000 2.287 177 V HA -0.321 3.798 4.120 -0.002 0.000 0.248 177 V C 2.463 178.150 176.094 -0.679 0.000 1.053 177 V CA 2.767 64.689 62.300 -0.629 0.000 1.027 177 V CB -0.372 30.923 31.823 -0.881 0.000 0.646 177 V HN 0.692 nan 8.190 nan 0.000 0.447 178 E N -0.893 118.779 120.200 -0.879 0.000 2.077 178 E HA -0.250 4.099 4.350 -0.002 0.000 0.193 178 E C 2.261 178.677 176.600 -0.307 0.000 0.989 178 E CA 1.397 57.334 56.400 -0.771 0.000 0.800 178 E CB -0.082 29.293 29.700 -0.543 0.000 0.746 178 E HN 0.715 nan 8.360 nan 0.000 0.452 179 H N -0.228 118.759 119.070 -0.139 0.000 2.353 179 H HA -0.031 4.524 4.556 -0.001 0.000 0.300 179 H C 2.006 177.321 175.328 -0.022 0.000 1.090 179 H CA 1.347 57.363 56.048 -0.053 0.000 1.327 179 H CB -0.610 29.130 29.762 -0.037 0.000 1.383 179 H HN 0.323 nan 8.280 nan 0.000 0.508 180 A N 1.277 124.174 122.820 0.128 0.000 1.933 180 A HA -0.070 4.249 4.320 -0.002 0.000 0.218 180 A C 2.713 180.387 177.584 0.150 0.000 1.175 180 A CA 1.704 53.851 52.037 0.182 0.000 0.628 180 A CB -0.843 18.401 19.000 0.406 0.000 0.814 180 A HN 0.434 nan 8.150 nan 0.000 0.444 181 A N 0.022 122.888 122.820 0.078 0.000 1.908 181 A HA -0.231 4.088 4.320 -0.002 0.000 0.218 181 A C 2.150 179.750 177.584 0.027 0.000 1.181 181 A CA 2.167 54.193 52.037 -0.018 0.000 0.627 181 A CB -0.485 18.434 19.000 -0.136 0.000 0.818 181 A HN 0.584 nan 8.150 nan 0.000 0.445 182 K N -0.566 119.865 120.400 0.052 0.000 2.097 182 K HA -0.014 4.305 4.320 -0.002 0.000 0.205 182 K C 2.028 178.662 176.600 0.057 0.000 1.050 182 K CA 1.190 57.520 56.287 0.071 0.000 0.938 182 K CB -0.278 32.277 32.500 0.092 0.000 0.718 182 K HN 0.366 nan 8.250 nan 0.000 0.442 183 A N 1.045 123.898 122.820 0.054 0.000 1.975 183 A HA 0.133 4.452 4.320 -0.002 0.000 0.215 183 A C 0.925 178.519 177.584 0.016 0.000 1.170 183 A CA 0.180 52.237 52.037 0.032 0.000 0.656 183 A CB -0.164 18.843 19.000 0.011 0.000 0.821 183 A HN 0.233 nan 8.150 nan 0.000 0.449 184 L N 1.201 122.440 121.223 0.027 0.000 2.416 184 L HA 0.120 4.459 4.340 -0.002 0.000 0.272 184 L C 0.199 177.068 176.870 -0.002 0.000 1.161 184 L CA -0.416 54.433 54.840 0.014 0.000 0.845 184 L CB 0.781 42.877 42.059 0.061 0.000 1.119 184 L HN 0.246 nan 8.230 nan 0.000 0.464 185 K N 3.640 124.034 120.400 -0.010 0.000 2.440 185 K HA 0.070 4.389 4.320 -0.002 0.000 0.270 185 K C -2.228 174.353 176.600 -0.031 0.000 0.980 185 K CA -1.373 54.908 56.287 -0.010 0.000 0.953 185 K CB -0.146 32.350 32.500 -0.007 0.000 0.925 185 K HN 0.285 nan 8.250 nan 0.000 0.497 186 P HA -0.103 nan 4.420 nan 0.000 0.261 186 P C 0.543 177.812 177.300 -0.053 0.000 1.183 186 P CA 1.053 64.122 63.100 -0.052 0.000 0.761 186 P CB 0.392 32.068 31.700 -0.040 0.000 0.785 187 G N 2.037 110.787 108.800 -0.083 0.000 2.199 187 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.254 187 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.254 187 G C 0.628 175.452 174.900 -0.126 0.000 0.982 187 G CA -0.165 44.874 45.100 -0.101 0.000 0.632 187 G HN 0.886 nan 8.290 nan 0.000 0.529 188 G N -0.602 108.147 108.800 -0.085 0.000 2.606 188 G HA2 0.537 4.496 3.960 -0.002 0.000 0.252 188 G HA3 0.537 4.496 3.960 -0.002 0.000 0.252 188 G C -0.461 174.454 174.900 0.025 0.000 1.206 188 G CA -0.512 44.562 45.100 -0.043 0.000 0.861 188 G HN 0.274 nan 8.290 nan 0.000 0.561 189 F N -0.504 119.602 119.950 0.259 0.000 2.443 189 F HA 0.443 4.969 4.527 -0.002 0.000 0.335 189 F C -0.043 175.977 175.800 0.366 0.000 1.104 189 F CA -0.610 57.630 58.000 0.400 0.000 1.013 189 F CB 2.037 41.337 39.000 0.499 0.000 1.136 189 F HN 0.407 nan 8.300 nan 0.000 0.470 190 F N 4.160 124.327 119.950 0.363 0.000 2.410 190 F HA 0.697 5.223 4.527 -0.002 0.000 0.349 190 F C -1.164 174.697 175.800 0.102 0.000 1.117 190 F CA -0.660 57.438 58.000 0.163 0.000 1.104 190 F CB 0.675 39.665 39.000 -0.017 0.000 1.122 190 F HN 0.108 nan 8.300 nan 0.000 0.483 191 V N 5.382 125.014 119.914 -0.469 0.000 2.638 191 V HA 0.826 4.945 4.120 -0.002 0.000 0.306 191 V C -0.670 175.028 176.094 -0.661 0.000 1.052 191 V CA -0.743 61.255 62.300 -0.504 0.000 0.885 191 V CB 1.313 32.875 31.823 -0.435 0.000 0.999 191 V HN 1.017 nan 8.190 nan 0.000 0.424 192 A N 3.807 126.338 122.820 -0.481 0.000 2.374 192 A HA 0.777 5.096 4.320 -0.002 0.000 0.305 192 A C -1.590 175.912 177.584 -0.136 0.000 1.053 192 A CA -0.557 51.300 52.037 -0.299 0.000 0.726 192 A CB 1.247 20.136 19.000 -0.186 0.000 1.229 192 A HN 0.972 nan 8.150 nan 0.000 0.431 193 Y N 2.468 122.654 120.300 -0.190 0.000 2.320 193 Y HA 0.586 5.136 4.550 -0.001 0.000 0.334 193 Y C 0.180 176.051 175.900 -0.048 0.000 1.055 193 Y CA 0.314 58.338 58.100 -0.126 0.000 1.143 193 Y CB 1.520 39.890 38.460 -0.150 0.000 1.193 193 Y HN 0.757 nan 8.280 nan 0.000 0.477 194 T N 4.699 118.930 114.554 -0.538 0.000 3.143 194 T HA 0.305 4.654 4.350 -0.002 0.000 0.312 194 T C -2.622 171.878 174.700 -0.334 0.000 0.986 194 T CA -1.931 59.987 62.100 -0.304 0.000 1.024 194 T CB 1.877 70.712 68.868 -0.055 0.000 1.030 194 T HN 0.347 nan 8.240 nan 0.000 0.448 195 P HA 0.043 nan 4.420 nan 0.000 0.216 195 P C 0.118 177.523 177.300 0.175 0.000 1.150 195 P CA 0.447 63.486 63.100 -0.103 0.000 0.837 195 P CB 0.092 31.785 31.700 -0.013 0.000 0.786 196 C N -0.598 118.793 119.300 0.151 0.000 2.358 196 C HA 0.256 4.715 4.460 -0.002 0.000 0.342 196 C C 2.263 177.347 174.990 0.157 0.000 1.234 196 C CA -0.010 59.105 59.018 0.163 0.000 1.969 196 C CB 0.846 28.629 27.740 0.072 0.000 2.346 196 C HN 0.269 nan 8.230 nan 0.000 0.525 197 S N 2.438 118.198 115.700 0.100 0.000 2.399 197 S HA -0.183 4.286 4.470 -0.002 0.000 0.231 197 S C 1.163 175.706 174.600 -0.096 0.000 1.022 197 S CA 1.899 60.019 58.200 -0.132 0.000 0.983 197 S CB -0.624 62.486 63.200 -0.150 0.000 0.803 197 S HN 0.838 nan 8.310 nan 0.000 0.480 198 N N 2.293 120.973 118.700 -0.033 0.000 2.149 198 N HA -0.107 4.632 4.740 -0.002 0.000 0.188 198 N C 1.918 177.417 175.510 -0.018 0.000 1.019 198 N CA 1.741 54.776 53.050 -0.025 0.000 0.857 198 N CB -0.481 38.001 38.487 -0.008 0.000 0.997 198 N HN 0.623 nan 8.380 nan 0.000 0.426 199 Q N -0.010 119.788 119.800 -0.003 0.000 2.119 199 Q HA 0.002 4.341 4.340 -0.002 0.000 0.201 199 Q C 1.944 177.947 176.000 0.005 0.000 0.972 199 Q CA 0.891 56.697 55.803 0.006 0.000 0.847 199 Q CB 0.003 28.753 28.738 0.020 0.000 0.903 199 Q HN 0.200 nan 8.270 nan 0.000 0.433 200 V N 0.948 120.849 119.914 -0.021 0.000 2.343 200 V HA -0.308 3.811 4.120 -0.002 0.000 0.247 200 V C 2.171 178.299 176.094 0.056 0.000 1.051 200 V CA 1.798 64.100 62.300 0.003 0.000 1.036 200 V CB -0.498 31.223 31.823 -0.170 0.000 0.654 200 V HN 0.418 nan 8.190 nan 0.000 0.451 201 M N -0.759 118.824 119.600 -0.027 0.000 2.080 201 M HA -0.201 4.278 4.480 -0.002 0.000 0.260 201 M C 2.461 178.775 176.300 0.024 0.000 1.068 201 M CA 1.975 57.265 55.300 -0.017 0.000 1.109 201 M CB -0.540 32.032 32.600 -0.047 0.000 1.342 201 M HN 0.173 nan 8.290 nan 0.000 0.405 202 R N 0.033 120.537 120.500 0.007 0.000 2.096 202 R HA -0.136 4.203 4.340 -0.002 0.000 0.235 202 R C 2.192 178.490 176.300 -0.004 0.000 1.127 202 R CA 1.143 57.242 56.100 -0.002 0.000 0.968 202 R CB -0.605 29.686 30.300 -0.015 0.000 0.861 202 R HN 0.251 nan 8.270 nan 0.000 0.440 203 L N 0.387 121.614 121.223 0.006 0.000 2.046 203 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 203 L C 2.046 178.865 176.870 -0.084 0.000 1.077 203 L CA 1.888 56.705 54.840 -0.039 0.000 0.747 203 L CB -0.619 41.433 42.059 -0.013 0.000 0.896 203 L HN 0.224 nan 8.230 nan 0.000 0.432 204 H N -0.717 118.319 119.070 -0.056 0.000 2.423 204 H HA -0.145 4.409 4.556 -0.003 0.000 0.297 204 H C 2.032 177.338 175.328 -0.037 0.000 1.075 204 H CA 1.476 57.495 56.048 -0.049 0.000 1.342 204 H CB 0.270 30.009 29.762 -0.038 0.000 1.395 204 H HN 0.566 nan 8.280 nan 0.000 0.530 205 E N 1.168 121.410 120.200 0.072 0.000 2.058 205 E HA -0.210 4.139 4.350 -0.002 0.000 0.194 205 E C 2.203 178.815 176.600 0.020 0.000 0.997 205 E CA 1.332 57.753 56.400 0.035 0.000 0.801 205 E CB 0.189 29.898 29.700 0.016 0.000 0.746 205 E HN 0.090 nan 8.360 nan 0.000 0.450 206 K N 0.618 121.009 120.400 -0.014 0.000 2.103 206 K HA -0.056 4.263 4.320 -0.002 0.000 0.204 206 K C 2.081 178.686 176.600 0.008 0.000 1.052 206 K CA 0.980 57.261 56.287 -0.010 0.000 0.945 206 K CB -0.311 32.128 32.500 -0.103 0.000 0.722 206 K HN 0.175 nan 8.250 nan 0.000 0.443 207 L N 0.258 121.409 121.223 -0.119 0.000 2.131 207 L HA -0.115 4.224 4.340 -0.002 0.000 0.210 207 L C 2.490 179.387 176.870 0.046 0.000 1.092 207 L CA 1.227 55.984 54.840 -0.138 0.000 0.759 207 L CB -0.302 41.552 42.059 -0.342 0.000 0.903 207 L HN 0.159 nan 8.230 nan 0.000 0.435 208 R N -0.127 120.404 120.500 0.051 0.000 2.081 208 R HA -0.210 4.129 4.340 -0.002 0.000 0.235 208 R C 2.213 178.559 176.300 0.077 0.000 1.131 208 R CA 1.558 57.702 56.100 0.073 0.000 0.960 208 R CB -0.308 30.028 30.300 0.059 0.000 0.856 208 R HN 0.402 nan 8.270 nan 0.000 0.436 209 E N 0.112 120.359 120.200 0.078 0.000 2.118 209 E HA -0.184 4.165 4.350 -0.002 0.000 0.195 209 E C 0.384 176.952 176.600 -0.054 0.000 0.992 209 E CA 1.108 57.519 56.400 0.018 0.000 0.804 209 E CB 0.069 29.797 29.700 0.047 0.000 0.741 209 E HN 0.225 nan 8.360 nan 0.000 0.458 210 F N 1.077 121.046 119.950 0.031 0.000 2.730 210 F HA 0.180 4.705 4.527 -0.003 0.000 0.295 210 F C 1.538 177.524 175.800 0.311 0.000 1.143 210 F CA -0.149 57.929 58.000 0.131 0.000 1.367 210 F CB 0.341 39.348 39.000 0.012 0.000 0.970 210 F HN 0.000 nan 8.300 nan 0.000 0.514 211 K N -0.785 119.782 120.400 0.278 0.000 2.152 211 K HA -0.183 4.136 4.320 -0.002 0.000 0.206 211 K C 0.359 177.076 176.600 0.195 0.000 1.048 211 K CA 1.878 58.297 56.287 0.221 0.000 0.933 211 K CB -0.193 32.377 32.500 0.117 0.000 0.721 211 K HN 0.115 nan 8.250 nan 0.000 0.447 212 D N -0.266 120.228 120.400 0.156 0.000 2.319 212 D HA 0.004 4.643 4.640 -0.002 0.000 0.230 212 D C 0.370 176.545 176.300 -0.208 0.000 1.094 212 D CA 0.454 54.426 54.000 -0.046 0.000 0.856 212 D CB 0.072 40.775 40.800 -0.162 0.000 0.915 212 D HN 0.414 nan 8.370 nan 0.000 0.517 213 Y N -1.419 118.855 120.300 -0.043 0.000 2.426 213 Y HA 0.238 4.787 4.550 -0.001 0.000 0.249 213 Y C 0.252 175.765 175.900 -0.646 0.000 1.103 213 Y CA -0.223 57.699 58.100 -0.297 0.000 1.256 213 Y CB 0.673 38.976 38.460 -0.261 0.000 1.208 213 Y HN -0.220 nan 8.280 nan 0.000 0.519 214 F N -0.641 119.390 119.950 0.135 0.000 2.613 214 F HA 0.481 5.006 4.527 -0.002 0.000 0.314 214 F C -0.015 175.799 175.800 0.024 0.000 1.075 214 F CA -1.509 56.521 58.000 0.050 0.000 0.945 214 F CB 1.279 40.297 39.000 0.029 0.000 1.310 214 F HN -0.334 nan 8.300 nan 0.000 0.467 215 M N 0.983 120.707 119.600 0.205 0.000 2.103 215 M HA 0.170 4.649 4.480 -0.002 0.000 0.291 215 M C 0.235 176.629 176.300 0.156 0.000 1.216 215 M CA -0.255 55.122 55.300 0.129 0.000 1.132 215 M CB 0.419 33.064 32.600 0.075 0.000 1.396 215 M HN 0.471 nan 8.290 nan 0.000 0.479 216 K N 2.530 123.001 120.400 0.118 0.000 2.472 216 K HA 0.101 4.420 4.320 -0.002 0.000 0.280 216 K C -2.239 174.445 176.600 0.140 0.000 1.028 216 K CA -1.096 55.261 56.287 0.118 0.000 1.045 216 K CB 0.155 32.714 32.500 0.098 0.000 0.902 216 K HN 0.242 nan 8.250 nan 0.000 0.478 217 P HA 0.138 nan 4.420 nan 0.000 0.274 217 P C -1.244 176.195 177.300 0.231 0.000 1.237 217 P CA -0.242 62.939 63.100 0.135 0.000 0.793 217 P CB 0.818 32.486 31.700 -0.054 0.000 0.977 218 R N 0.300 120.978 120.500 0.296 0.000 2.575 218 R HA 0.520 4.859 4.340 -0.002 0.000 0.293 218 R C -1.207 175.335 176.300 0.403 0.000 0.983 218 R CA -0.369 55.922 56.100 0.318 0.000 0.887 218 R CB 1.480 31.945 30.300 0.274 0.000 1.184 218 R HN 0.397 nan 8.270 nan 0.000 0.445 219 T N 5.863 120.622 114.554 0.341 0.000 2.807 219 T HA 0.491 4.840 4.350 -0.002 0.000 0.279 219 T C -0.178 174.692 174.700 0.283 0.000 0.993 219 T CA -0.598 61.695 62.100 0.323 0.000 0.970 219 T CB 0.907 69.932 68.868 0.263 0.000 0.950 219 T HN 0.591 nan 8.240 nan 0.000 0.441 220 I N 0.945 121.707 120.570 0.320 0.000 3.002 220 I HA 0.790 4.958 4.170 -0.002 0.000 0.310 220 I C -1.221 175.038 176.117 0.237 0.000 1.087 220 I CA -1.164 60.294 61.300 0.264 0.000 1.017 220 I CB 2.592 40.745 38.000 0.256 0.000 1.226 220 I HN 0.532 nan 8.210 nan 0.000 0.443 221 N N 2.353 121.146 118.700 0.155 0.000 2.277 221 N HA 0.548 5.287 4.740 -0.002 0.000 0.286 221 N C -1.563 173.928 175.510 -0.032 0.000 1.140 221 N CA -0.614 52.448 53.050 0.021 0.000 0.799 221 N CB 2.520 40.966 38.487 -0.069 0.000 1.596 221 N HN 0.540 nan 8.380 nan 0.000 0.473 222 V N 1.075 120.922 119.914 -0.110 0.000 2.495 222 V HA 0.517 4.636 4.120 -0.002 0.000 0.298 222 V C -0.521 175.443 176.094 -0.216 0.000 1.031 222 V CA -0.707 61.507 62.300 -0.143 0.000 0.871 222 V CB 1.224 32.953 31.823 -0.155 0.000 0.988 222 V HN 0.544 nan 8.190 nan 0.000 0.432 223 L N 5.005 126.073 121.223 -0.258 0.000 2.362 223 L HA 0.670 5.009 4.340 -0.002 0.000 0.275 223 L C -0.451 176.097 176.870 -0.537 0.000 0.998 223 L CA -0.226 54.355 54.840 -0.432 0.000 0.820 223 L CB 2.209 43.958 42.059 -0.517 0.000 1.270 223 L HN 0.449 nan 8.230 nan 0.000 0.415 224 V N 3.866 123.466 119.914 -0.523 0.000 2.378 224 V HA 0.446 4.565 4.120 -0.002 0.000 0.288 224 V C -0.483 175.385 176.094 -0.376 0.000 1.016 224 V CA -0.565 61.512 62.300 -0.371 0.000 0.840 224 V CB 1.159 32.879 31.823 -0.173 0.000 0.994 224 V HN 0.401 nan 8.190 nan 0.000 0.431 225 F N 2.144 122.088 119.950 -0.010 0.000 2.408 225 F HA 0.431 4.957 4.527 -0.002 0.000 0.344 225 F C 0.619 176.420 175.800 0.002 0.000 1.112 225 F CA -0.509 57.488 58.000 -0.005 0.000 1.096 225 F CB 1.197 40.196 39.000 -0.003 0.000 1.129 225 F HN 0.459 nan 8.300 nan 0.000 0.486 226 D N 2.217 122.733 120.400 0.193 0.000 2.255 226 D HA 0.199 4.838 4.640 -0.002 0.000 0.249 226 D C -0.519 175.842 176.300 0.102 0.000 1.078 226 D CA -0.256 53.813 54.000 0.115 0.000 0.896 226 D CB 0.791 41.638 40.800 0.078 0.000 1.194 226 D HN 0.287 nan 8.370 nan 0.000 0.429 227 Q N 1.577 121.419 119.800 0.070 0.000 2.282 227 Q HA 0.250 4.589 4.340 -0.002 0.000 0.260 227 Q C -0.734 175.283 176.000 0.029 0.000 0.964 227 Q CA -0.416 55.412 55.803 0.043 0.000 0.880 227 Q CB 1.917 30.677 28.738 0.037 0.000 1.286 227 Q HN 0.507 nan 8.270 nan 0.000 0.445 228 E N 1.764 121.975 120.200 0.018 0.000 2.115 228 E HA 0.353 4.702 4.350 -0.002 0.000 0.282 228 E C -1.150 175.454 176.600 0.007 0.000 0.987 228 E CA -0.441 55.966 56.400 0.012 0.000 0.797 228 E CB 0.866 30.572 29.700 0.009 0.000 1.086 228 E HN 0.236 nan 8.360 nan 0.000 0.397 229 V N 6.107 126.026 119.914 0.007 0.000 2.289 229 V HA 0.287 4.406 4.120 -0.002 0.000 0.272 229 V C -0.177 175.919 176.094 0.003 0.000 1.026 229 V CA -0.757 61.546 62.300 0.005 0.000 0.807 229 V CB 0.737 32.564 31.823 0.007 0.000 1.044 229 V HN 0.605 nan 8.190 nan 0.000 0.443 230 K N 2.046 122.446 120.400 0.002 0.000 2.123 230 K HA 0.433 4.752 4.320 -0.002 0.000 0.248 230 K C 1.073 177.673 176.600 0.000 0.000 0.969 230 K CA -0.811 55.476 56.287 0.001 0.000 0.882 230 K CB 2.024 34.524 32.500 -0.000 0.000 1.080 230 K HN 0.369 nan 8.250 nan 0.000 0.441 231 K N 1.205 121.605 120.400 -0.000 0.000 2.089 231 K HA -0.214 4.105 4.320 -0.002 0.000 0.210 231 K C 0.609 177.208 176.600 -0.001 0.000 1.048 231 K CA 1.738 58.025 56.287 -0.000 0.000 0.926 231 K CB 0.270 32.770 32.500 -0.000 0.000 0.714 231 K HN 0.439 nan 8.250 nan 0.000 0.448 232 E N -1.004 119.195 120.200 -0.001 0.000 2.498 232 E HA 0.060 4.409 4.350 -0.002 0.000 0.203 232 E C -0.625 175.973 176.600 -0.003 0.000 1.013 232 E CA 0.022 56.421 56.400 -0.002 0.000 0.927 232 E CB 0.682 30.381 29.700 -0.002 0.000 1.012 232 E HN 0.189 nan 8.360 nan 0.000 0.482 233 C N 1.384 120.683 119.300 -0.002 0.000 2.833 233 C HA 0.507 4.966 4.460 -0.002 0.000 0.383 233 C C -0.832 174.156 174.990 -0.003 0.000 1.058 233 C CA -0.740 58.276 59.018 -0.004 0.000 1.259 233 C CB -0.191 27.546 27.740 -0.004 0.000 1.726 233 C HN 0.287 nan 8.230 nan 0.000 0.484 234 M N 7.784 127.381 119.600 -0.004 0.000 2.180 234 M HA 0.739 5.218 4.480 -0.002 0.000 0.350 234 M C -0.356 175.938 176.300 -0.009 0.000 1.125 234 M CA 0.050 55.347 55.300 -0.004 0.000 1.031 234 M CB 0.558 33.156 32.600 -0.002 0.000 1.623 234 M HN 0.869 nan 8.290 nan 0.000 0.451 235 R N 3.645 124.139 120.500 -0.010 0.000 2.692 235 R HA 0.716 5.055 4.340 -0.002 0.000 0.269 235 R C -3.328 172.960 176.300 -0.020 0.000 1.030 235 R CA -1.851 54.236 56.100 -0.021 0.000 0.882 235 R CB 0.388 30.675 30.300 -0.022 0.000 1.250 235 R HN 0.300 nan 8.270 nan 0.000 0.465 236 P HA 0.012 nan 4.420 nan 0.000 0.269 236 P C -0.729 176.564 177.300 -0.013 0.000 1.209 236 P CA -0.343 62.735 63.100 -0.037 0.000 0.776 236 P CB 0.544 32.171 31.700 -0.122 0.000 0.876 237 R N 1.622 122.134 120.500 0.020 0.000 2.638 237 R HA -0.021 4.318 4.340 -0.002 0.000 0.268 237 R C 0.861 177.174 176.300 0.022 0.000 1.006 237 R CA 0.696 56.813 56.100 0.028 0.000 1.088 237 R CB -0.088 30.242 30.300 0.050 0.000 0.950 237 R HN 0.472 nan 8.270 nan 0.000 0.419 238 T N 1.790 116.353 114.554 0.015 0.000 2.746 238 T HA -0.084 4.265 4.350 -0.002 0.000 0.267 238 T C 0.365 175.079 174.700 0.023 0.000 1.039 238 T CA 1.562 63.667 62.100 0.009 0.000 1.142 238 T CB 0.047 68.920 68.868 0.008 0.000 0.866 238 T HN 0.601 nan 8.240 nan 0.000 0.444 239 T N 1.138 115.715 114.554 0.038 0.000 2.885 239 T HA 0.742 5.091 4.350 -0.002 0.000 0.285 239 T C -0.772 173.975 174.700 0.078 0.000 1.019 239 T CA -0.698 61.432 62.100 0.051 0.000 1.010 239 T CB 1.911 70.801 68.868 0.036 0.000 1.022 239 T HN 0.262 nan 8.240 nan 0.000 0.466 240 A N 1.736 124.614 122.820 0.095 0.000 2.515 240 A HA 0.774 5.093 4.320 -0.002 0.000 0.296 240 A C -1.192 176.418 177.584 0.044 0.000 1.094 240 A CA -0.812 51.285 52.037 0.101 0.000 0.718 240 A CB 1.183 20.316 19.000 0.222 0.000 1.307 240 A HN 0.759 nan 8.150 nan 0.000 0.408 241 L N 2.619 123.838 121.223 -0.008 0.000 2.407 241 L HA 0.378 4.717 4.340 -0.002 0.000 0.282 241 L C 0.912 177.722 176.870 -0.099 0.000 1.110 241 L CA 0.528 55.334 54.840 -0.057 0.000 0.863 241 L CB 0.602 42.599 42.059 -0.105 0.000 1.207 241 L HN 0.840 nan 8.230 nan 0.000 0.454 242 V N 1.693 121.582 119.914 -0.041 0.000 3.590 242 V HA 0.289 4.408 4.120 -0.002 0.000 0.265 242 V C 0.605 176.686 176.094 -0.021 0.000 1.239 242 V CA 0.149 62.425 62.300 -0.041 0.000 1.117 242 V CB -0.801 31.046 31.823 0.039 0.000 0.818 242 V HN 0.849 nan 8.190 nan 0.000 0.451 243 H N 0.213 119.201 119.070 -0.138 0.000 2.966 243 H HA 0.443 4.998 4.556 -0.002 0.000 0.347 243 H C 0.155 175.389 175.328 -0.156 0.000 1.048 243 H CA 0.611 56.553 56.048 -0.177 0.000 1.295 243 H CB 2.762 32.425 29.762 -0.165 0.000 1.744 243 H HN 0.343 nan 8.280 nan 0.000 0.513 244 T N 1.296 115.398 114.554 -0.754 0.000 3.311 244 T HA 0.421 4.770 4.350 -0.002 0.000 0.239 244 T C 0.857 175.138 174.700 -0.697 0.000 0.976 244 T CA 0.308 62.132 62.100 -0.460 0.000 1.283 244 T CB 0.841 69.600 68.868 -0.182 0.000 1.113 244 T HN 0.601 nan 8.240 nan 0.000 0.392 245 G N -0.479 107.826 108.800 -0.826 0.000 2.623 245 G HA2 0.561 4.520 3.960 -0.002 0.000 0.290 245 G HA3 0.561 4.520 3.960 -0.002 0.000 0.290 245 G C -1.955 172.504 174.900 -0.735 0.000 1.437 245 G CA -1.086 43.434 45.100 -0.966 0.000 0.798 245 G HN 0.316 nan 8.290 nan 0.000 0.488 246 Y N -0.598 119.511 120.300 -0.319 0.000 2.307 246 Y HA 0.634 5.183 4.550 -0.001 0.000 0.324 246 Y C 0.824 176.620 175.900 -0.174 0.000 1.238 246 Y CA -0.209 57.810 58.100 -0.135 0.000 1.280 246 Y CB 1.395 39.832 38.460 -0.038 0.000 1.248 246 Y HN 0.214 nan 8.280 nan 0.000 0.508 247 I N 1.881 122.512 120.570 0.101 0.000 2.447 247 I HA 0.304 4.473 4.170 -0.002 0.000 0.287 247 I C -0.784 175.327 176.117 -0.009 0.000 1.023 247 I CA -0.491 60.792 61.300 -0.028 0.000 1.083 247 I CB 1.869 39.848 38.000 -0.034 0.000 1.245 247 I HN 0.549 nan 8.210 nan 0.000 0.434 248 T N 5.940 120.410 114.554 -0.140 0.000 2.779 248 T HA 0.601 4.950 4.350 -0.002 0.000 0.280 248 T C -0.694 173.912 174.700 -0.157 0.000 0.987 248 T CA -0.324 61.777 62.100 0.002 0.000 0.966 248 T CB 0.728 69.624 68.868 0.046 0.000 0.933 248 T HN 0.109 nan 8.240 nan 0.000 0.442 249 F N 1.692 121.752 119.950 0.183 0.000 2.495 249 F HA 0.735 5.261 4.527 -0.001 0.000 0.327 249 F C 0.303 176.267 175.800 0.273 0.000 1.103 249 F CA -0.925 57.243 58.000 0.280 0.000 0.949 249 F CB 1.732 40.920 39.000 0.312 0.000 1.142 249 F HN 0.628 nan 8.300 nan 0.000 0.457 250 A N 3.437 126.545 122.820 0.481 0.000 2.429 250 A HA 0.673 4.992 4.320 -0.002 0.000 0.289 250 A C -1.024 176.749 177.584 0.316 0.000 1.043 250 A CA -0.780 51.398 52.037 0.234 0.000 0.722 250 A CB 1.331 20.154 19.000 -0.294 0.000 1.243 250 A HN 0.813 nan 8.150 nan 0.000 0.415 251 R N 1.305 121.887 120.500 0.136 0.000 2.297 251 R HA 0.471 4.810 4.340 -0.002 0.000 0.308 251 R C 0.021 176.377 176.300 0.094 0.000 1.029 251 R CA -0.726 55.227 56.100 -0.244 0.000 0.929 251 R CB 0.705 30.639 30.300 -0.610 0.000 1.046 251 R HN 0.739 nan 8.270 nan 0.000 0.461 252 R N 4.024 124.535 120.500 0.019 0.000 2.442 252 R HA 0.260 4.599 4.340 -0.002 0.000 0.291 252 R C -0.901 175.298 176.300 -0.168 0.000 1.069 252 R CA 0.286 56.286 56.100 -0.167 0.000 1.022 252 R CB 0.261 30.476 30.300 -0.141 0.000 0.976 252 R HN 0.669 nan 8.270 nan 0.000 0.443 253 I N 4.461 124.905 120.570 -0.210 0.000 2.656 253 I HA 0.291 4.460 4.170 -0.002 0.000 0.292 253 I C -1.572 174.439 176.117 -0.177 0.000 1.144 253 I CA -1.196 60.018 61.300 -0.143 0.000 1.038 253 I CB 1.557 39.504 38.000 -0.088 0.000 1.244 253 I HN 0.486 nan 8.210 nan 0.000 0.420 254 L N 7.337 128.472 121.223 -0.147 0.000 2.290 254 L HA 0.549 4.888 4.340 -0.002 0.000 0.284 254 L C 0.231 176.993 176.870 -0.180 0.000 1.078 254 L CA 0.313 55.051 54.840 -0.169 0.000 0.815 254 L CB 0.204 42.193 42.059 -0.116 0.000 1.162 254 L HN 0.610 nan 8.230 nan 0.000 0.435 255 E N 0.000 120.042 120.200 -0.264 0.000 2.725 255 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 255 E CA 0.000 56.256 56.400 -0.240 0.000 0.976 255 E CB 0.000 29.605 29.700 -0.159 0.000 0.812 255 E HN 0.000 nan 8.360 nan 0.000 0.440