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 1isq_1_A DATA FIRST_RESID 2 DATA SEQUENCE PFEIVFEGAK EFAQLIDTAS KLIDEAAFKV TEDGISMRAM DPSRVVLIDL DATA SEQUENCE NLPSSIFSKY EVVEPETIGV NLDHLKKILK RGKAKDTLIL KKGEENFLEI DATA SEQUENCE TIQGTATRTF RVPLIDVEXX XXXXPELPFT AKVVVLGEVL KDAVKDASLV DATA SEQUENCE SDSIKFIARE NEFIMKAEGE TQEVEIKLTL EDEGLLDIEV QEETKSAYGV DATA SEQUENCE SYLSDMVKGL GKADEVTIKF GNEMPMQMEY YIRDEGRLTF LLAPRV 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.295 177.300 -0.009 0.000 1.155 2 P CA 0.000 63.031 63.100 -0.115 0.000 0.800 2 P CB 0.000 31.653 31.700 -0.079 0.000 0.726 3 F N -1.913 117.985 119.950 -0.086 0.000 2.793 3 F HA 0.652 5.174 4.527 -0.008 0.000 0.316 3 F C -1.792 173.917 175.800 -0.152 0.000 1.147 3 F CA -0.766 57.145 58.000 -0.149 0.000 0.930 3 F CB 1.847 40.719 39.000 -0.213 0.000 1.277 3 F HN 0.301 nan 8.300 nan 0.000 0.443 4 E N 2.859 123.154 120.200 0.159 0.000 2.241 4 E HA 0.658 5.002 4.350 -0.010 0.000 0.263 4 E C -1.858 174.739 176.600 -0.006 0.000 0.882 4 E CA -0.670 55.781 56.400 0.085 0.000 0.769 4 E CB 2.000 31.703 29.700 0.004 0.000 1.185 4 E HN 0.708 nan 8.360 nan 0.000 0.415 5 I N 3.993 124.560 120.570 -0.005 0.000 2.498 5 I HA 0.382 4.546 4.170 -0.010 0.000 0.290 5 I C -0.852 175.277 176.117 0.020 0.000 1.032 5 I CA -1.097 60.097 61.300 -0.177 0.000 1.073 5 I CB 2.112 39.817 38.000 -0.492 0.000 1.251 5 I HN 0.240 nan 8.210 nan 0.000 0.426 6 V N 6.127 126.135 119.914 0.157 0.000 2.444 6 V HA 0.401 4.515 4.120 -0.010 0.000 0.294 6 V C -0.892 175.475 176.094 0.456 0.000 1.022 6 V CA -0.671 61.769 62.300 0.232 0.000 0.850 6 V CB 1.852 33.760 31.823 0.141 0.000 0.992 6 V HN 0.460 nan 8.190 nan 0.000 0.426 7 F N 3.759 123.845 119.950 0.226 0.000 2.482 7 F HA 0.616 5.137 4.527 -0.011 0.000 0.331 7 F C 0.234 176.068 175.800 0.057 0.000 1.115 7 F CA -0.517 57.575 58.000 0.152 0.000 0.955 7 F CB 1.645 40.689 39.000 0.072 0.000 1.136 7 F HN 0.449 nan 8.300 nan 0.000 0.452 8 E N 4.281 124.115 120.200 -0.609 0.000 2.089 8 E HA 0.482 4.825 4.350 -0.010 0.000 0.284 8 E C 0.069 176.342 176.600 -0.544 0.000 1.023 8 E CA -0.215 55.944 56.400 -0.402 0.000 0.819 8 E CB 0.978 30.505 29.700 -0.289 0.000 1.076 8 E HN 0.916 nan 8.360 nan 0.000 0.396 9 G N 2.241 110.948 108.800 -0.155 0.000 2.867 9 G HA2 -0.022 3.932 3.960 -0.010 0.000 0.182 9 G HA3 -0.022 3.932 3.960 -0.010 0.000 0.182 9 G C 0.727 175.819 174.900 0.320 0.000 1.029 9 G CA -0.176 44.944 45.100 0.034 0.000 1.093 9 G HN 0.509 nan 8.290 nan 0.000 0.585 10 A N 0.931 123.892 122.820 0.236 0.000 1.883 10 A HA -0.032 4.281 4.320 -0.010 0.000 0.217 10 A C 2.265 180.002 177.584 0.255 0.000 1.186 10 A CA 2.408 54.599 52.037 0.257 0.000 0.624 10 A CB -0.289 18.800 19.000 0.147 0.000 0.822 10 A HN 0.805 nan 8.150 nan 0.000 0.444 11 K N -0.335 120.175 120.400 0.183 0.000 2.044 11 K HA -0.255 4.059 4.320 -0.010 0.000 0.210 11 K C 2.105 178.808 176.600 0.172 0.000 1.049 11 K CA 1.961 58.335 56.287 0.146 0.000 0.927 11 K CB -0.223 32.340 32.500 0.103 0.000 0.713 11 K HN 0.630 nan 8.250 nan 0.000 0.443 12 E N -0.606 119.729 120.200 0.225 0.000 2.110 12 E HA -0.215 4.129 4.350 -0.010 0.000 0.193 12 E C 1.811 178.521 176.600 0.184 0.000 0.988 12 E CA 1.144 57.678 56.400 0.222 0.000 0.804 12 E CB -0.166 29.714 29.700 0.300 0.000 0.745 12 E HN 0.399 nan 8.360 nan 0.000 0.458 13 F N 0.549 120.555 119.950 0.093 0.000 2.206 13 F HA -0.023 4.499 4.527 -0.009 0.000 0.298 13 F C 2.078 177.842 175.800 -0.060 0.000 1.090 13 F CA 1.247 59.167 58.000 -0.134 0.000 1.323 13 F CB -0.221 38.670 39.000 -0.183 0.000 1.028 13 F HN 0.100 nan 8.300 nan 0.000 0.492 14 A N -0.081 122.860 122.820 0.202 0.000 1.902 14 A HA -0.236 4.078 4.320 -0.010 0.000 0.217 14 A C 2.096 179.691 177.584 0.018 0.000 1.181 14 A CA 1.847 53.948 52.037 0.105 0.000 0.623 14 A CB -0.795 18.265 19.000 0.100 0.000 0.818 14 A HN 0.564 nan 8.150 nan 0.000 0.443 15 Q N -1.161 118.654 119.800 0.025 0.000 2.119 15 Q HA -0.129 4.205 4.340 -0.010 0.000 0.201 15 Q C 2.071 178.067 176.000 -0.007 0.000 0.972 15 Q CA 1.311 57.124 55.803 0.018 0.000 0.847 15 Q CB -0.325 28.435 28.738 0.037 0.000 0.903 15 Q HN 0.568 nan 8.270 nan 0.000 0.433 16 L N 0.735 121.909 121.223 -0.082 0.000 2.012 16 L HA -0.197 4.137 4.340 -0.010 0.000 0.210 16 L C 1.972 178.748 176.870 -0.156 0.000 1.073 16 L CA 1.560 56.313 54.840 -0.144 0.000 0.748 16 L CB -0.367 41.467 42.059 -0.375 0.000 0.891 16 L HN 0.205 nan 8.230 nan 0.000 0.431 17 I N -0.352 120.097 120.570 -0.202 0.000 2.315 17 I HA -0.250 3.914 4.170 -0.010 0.000 0.248 17 I C 2.256 178.356 176.117 -0.029 0.000 1.117 17 I CA 1.586 62.820 61.300 -0.111 0.000 1.404 17 I CB -1.379 36.564 38.000 -0.095 0.000 1.071 17 I HN 0.428 nan 8.210 nan 0.000 0.419 18 D N 0.249 120.641 120.400 -0.013 0.000 2.144 18 D HA -0.162 4.472 4.640 -0.010 0.000 0.200 18 D C 2.040 178.368 176.300 0.045 0.000 0.978 18 D CA 1.478 55.487 54.000 0.016 0.000 0.833 18 D CB 0.290 41.100 40.800 0.018 0.000 0.961 18 D HN 0.148 nan 8.370 nan 0.000 0.470 19 T N -0.465 114.129 114.554 0.066 0.000 2.684 19 T HA -0.156 4.188 4.350 -0.010 0.000 0.267 19 T C 1.954 176.753 174.700 0.164 0.000 1.036 19 T CA 1.517 63.704 62.100 0.144 0.000 1.148 19 T CB -0.536 68.465 68.868 0.222 0.000 0.863 19 T HN 0.292 nan 8.240 nan 0.000 0.436 20 A N 1.754 124.619 122.820 0.076 0.000 1.933 20 A HA -0.103 4.211 4.320 -0.010 0.000 0.218 20 A C 2.560 180.192 177.584 0.080 0.000 1.175 20 A CA 2.152 54.222 52.037 0.055 0.000 0.628 20 A CB -0.920 18.069 19.000 -0.019 0.000 0.814 20 A HN 0.612 nan 8.150 nan 0.000 0.444 21 S N -0.238 115.498 115.700 0.061 0.000 2.442 21 S HA -0.177 4.287 4.470 -0.010 0.000 0.236 21 S C 1.729 176.364 174.600 0.059 0.000 1.007 21 S CA 1.580 59.812 58.200 0.054 0.000 0.965 21 S CB -0.306 62.914 63.200 0.033 0.000 0.773 21 S HN 0.533 nan 8.310 nan 0.000 0.504 22 K N 0.361 120.804 120.400 0.072 0.000 2.097 22 K HA 0.123 4.437 4.320 -0.010 0.000 0.206 22 K C 1.836 178.472 176.600 0.060 0.000 1.049 22 K CA 1.160 57.481 56.287 0.056 0.000 0.933 22 K CB -0.145 32.387 32.500 0.053 0.000 0.717 22 K HN 0.277 nan 8.250 nan 0.000 0.442 23 L N -0.298 120.987 121.223 0.104 0.000 2.253 23 L HA 0.228 4.562 4.340 -0.010 0.000 0.205 23 L C 0.588 177.511 176.870 0.089 0.000 1.078 23 L CA 0.434 55.340 54.840 0.111 0.000 0.805 23 L CB -0.352 41.818 42.059 0.186 0.000 0.963 23 L HN 0.138 nan 8.230 nan 0.000 0.459 24 I N -1.201 119.417 120.570 0.080 0.000 2.797 24 I HA 0.273 4.437 4.170 -0.010 0.000 0.307 24 I C 0.744 176.893 176.117 0.054 0.000 1.033 24 I CA -0.198 61.137 61.300 0.058 0.000 1.071 24 I CB 1.572 39.597 38.000 0.042 0.000 1.255 24 I HN -0.078 nan 8.210 nan 0.000 0.445 25 D N 2.971 123.402 120.400 0.051 0.000 2.323 25 D HA 0.066 4.699 4.640 -0.010 0.000 0.218 25 D C -0.212 176.131 176.300 0.071 0.000 0.973 25 D CA 0.772 54.805 54.000 0.055 0.000 0.890 25 D CB 0.412 41.242 40.800 0.049 0.000 1.011 25 D HN 0.725 nan 8.370 nan 0.000 0.499 26 E N -0.299 119.944 120.200 0.072 0.000 2.390 26 E HA 0.713 5.057 4.350 -0.010 0.000 0.277 26 E C -1.469 175.179 176.600 0.081 0.000 0.939 26 E CA -1.197 55.261 56.400 0.097 0.000 0.769 26 E CB 2.794 32.548 29.700 0.091 0.000 1.251 26 E HN -0.066 nan 8.360 nan 0.000 0.450 27 A N 0.853 123.745 122.820 0.121 0.000 2.606 27 A HA 0.786 5.100 4.320 -0.010 0.000 0.293 27 A C -1.510 176.130 177.584 0.094 0.000 1.082 27 A CA -0.431 51.628 52.037 0.036 0.000 0.685 27 A CB 1.690 20.632 19.000 -0.097 0.000 1.284 27 A HN 0.848 nan 8.150 nan 0.000 0.408 28 A N 0.597 123.404 122.820 -0.021 0.000 2.260 28 A HA 0.702 5.016 4.320 -0.010 0.000 0.308 28 A C -1.152 176.404 177.584 -0.047 0.000 1.254 28 A CA -0.197 51.868 52.037 0.047 0.000 0.874 28 A CB -0.364 18.644 19.000 0.014 0.000 1.153 28 A HN 0.681 nan 8.150 nan 0.000 0.527 29 F N 1.944 121.910 119.950 0.026 0.000 2.405 29 F HA 0.346 4.868 4.527 -0.010 0.000 0.355 29 F C 0.715 176.524 175.800 0.014 0.000 1.121 29 F CA -0.047 57.963 58.000 0.017 0.000 1.112 29 F CB 1.833 40.852 39.000 0.032 0.000 1.126 29 F HN 0.440 nan 8.300 nan 0.000 0.481 30 K N 3.549 124.008 120.400 0.099 0.000 2.253 30 K HA 0.509 4.823 4.320 -0.010 0.000 0.277 30 K C -1.074 175.557 176.600 0.051 0.000 1.053 30 K CA -0.582 55.744 56.287 0.065 0.000 0.892 30 K CB 1.586 34.098 32.500 0.019 0.000 1.102 30 K HN 0.309 nan 8.250 nan 0.000 0.469 31 V N 3.470 123.396 119.914 0.020 0.000 2.350 31 V HA 0.250 4.364 4.120 -0.010 0.000 0.276 31 V C 0.441 176.528 176.094 -0.011 0.000 1.028 31 V CA -0.576 61.676 62.300 -0.081 0.000 0.860 31 V CB 0.839 32.438 31.823 -0.373 0.000 0.990 31 V HN 0.941 nan 8.190 nan 0.000 0.453 32 T N 0.183 114.761 114.554 0.040 0.000 2.773 32 T HA 0.443 4.786 4.350 -0.010 0.000 0.278 32 T C 0.713 175.502 174.700 0.147 0.000 1.011 32 T CA -0.594 61.548 62.100 0.069 0.000 1.014 32 T CB 1.939 70.840 68.868 0.054 0.000 1.293 32 T HN 0.452 nan 8.240 nan 0.000 0.554 33 E N -0.144 120.136 120.200 0.133 0.000 2.268 33 E HA -0.107 4.237 4.350 -0.010 0.000 0.195 33 E C 0.954 177.653 176.600 0.165 0.000 0.995 33 E CA 0.896 57.413 56.400 0.195 0.000 0.836 33 E CB 0.054 29.822 29.700 0.114 0.000 0.763 33 E HN 0.522 nan 8.360 nan 0.000 0.491 34 D N -0.736 119.700 120.400 0.060 0.000 2.333 34 D HA 0.093 4.727 4.640 -0.010 0.000 0.208 34 D C 0.816 177.024 176.300 -0.154 0.000 0.984 34 D CA 0.757 54.732 54.000 -0.041 0.000 0.873 34 D CB 1.082 41.874 40.800 -0.014 0.000 0.935 34 D HN 0.214 nan 8.370 nan 0.000 0.521 35 G N -0.090 108.653 108.800 -0.095 0.000 2.343 35 G HA2 0.252 4.206 3.960 -0.010 0.000 0.289 35 G HA3 0.252 4.206 3.960 -0.010 0.000 0.289 35 G C -1.651 173.303 174.900 0.089 0.000 1.295 35 G CA -0.948 44.086 45.100 -0.110 0.000 0.869 35 G HN 0.009 nan 8.290 nan 0.000 0.522 36 I N 1.202 121.853 120.570 0.135 0.000 2.460 36 I HA 0.635 4.799 4.170 -0.010 0.000 0.298 36 I C 0.412 176.592 176.117 0.104 0.000 0.989 36 I CA -0.741 60.642 61.300 0.138 0.000 1.173 36 I CB 2.032 40.160 38.000 0.214 0.000 1.338 36 I HN 0.744 nan 8.210 nan 0.000 0.456 37 S N 6.952 122.684 115.700 0.054 0.000 2.546 37 S HA 0.777 5.241 4.470 -0.010 0.000 0.274 37 S C -0.885 173.621 174.600 -0.156 0.000 1.121 37 S CA -0.811 57.365 58.200 -0.040 0.000 0.887 37 S CB 2.538 65.711 63.200 -0.046 0.000 1.094 37 S HN 0.608 nan 8.310 nan 0.000 0.474 38 M N 2.345 121.773 119.600 -0.287 0.000 2.433 38 M HA 0.574 5.048 4.480 -0.010 0.000 0.290 38 M C -1.879 174.215 176.300 -0.343 0.000 1.173 38 M CA -0.296 54.702 55.300 -0.502 0.000 0.905 38 M CB 2.387 34.335 32.600 -1.087 0.000 1.692 38 M HN 1.115 nan 8.290 nan 0.000 0.462 39 R N 2.855 123.186 120.500 -0.281 0.000 2.522 39 R HA 0.869 5.203 4.340 -0.010 0.000 0.283 39 R C -2.144 174.065 176.300 -0.152 0.000 1.074 39 R CA -0.230 55.755 56.100 -0.191 0.000 0.925 39 R CB 1.990 32.210 30.300 -0.134 0.000 1.205 39 R HN 0.899 nan 8.270 nan 0.000 0.436 40 A N 4.464 127.210 122.820 -0.123 0.000 2.612 40 A HA 0.581 4.895 4.320 -0.010 0.000 0.293 40 A C -1.421 176.140 177.584 -0.038 0.000 1.075 40 A CA -0.815 51.177 52.037 -0.075 0.000 0.680 40 A CB 1.934 20.888 19.000 -0.076 0.000 1.279 40 A HN 0.618 nan 8.150 nan 0.000 0.411 41 M N 2.100 121.692 119.600 -0.013 0.000 2.537 41 M HA 0.295 4.768 4.480 -0.010 0.000 0.324 41 M C -0.299 176.019 176.300 0.030 0.000 1.187 41 M CA -0.771 54.535 55.300 0.010 0.000 0.993 41 M CB 1.583 34.187 32.600 0.006 0.000 1.666 41 M HN 0.955 nan 8.290 nan 0.000 0.461 42 D N 2.117 122.551 120.400 0.056 0.000 2.360 42 D HA 0.127 4.761 4.640 -0.010 0.000 0.242 42 D C -2.208 174.132 176.300 0.067 0.000 1.184 42 D CA -1.222 52.825 54.000 0.078 0.000 0.930 42 D CB 0.678 41.556 40.800 0.130 0.000 1.161 42 D HN 0.216 nan 8.370 nan 0.000 0.447 43 P HA -0.199 nan 4.420 nan 0.000 0.216 43 P C 1.467 178.804 177.300 0.061 0.000 1.154 43 P CA 2.267 65.400 63.100 0.055 0.000 0.865 43 P CB -0.076 31.654 31.700 0.050 0.000 0.789 44 S N -1.981 113.774 115.700 0.093 0.000 2.607 44 S HA 0.007 4.471 4.470 -0.010 0.000 0.224 44 S C 0.630 175.265 174.600 0.059 0.000 0.969 44 S CA -0.036 58.222 58.200 0.095 0.000 0.927 44 S CB -0.694 62.609 63.200 0.172 0.000 0.772 44 S HN -0.024 nan 8.310 nan 0.000 0.533 45 R N -0.706 119.819 120.500 0.042 0.000 3.532 45 R HA -0.097 4.236 4.340 -0.010 0.000 0.284 45 R C 0.180 176.463 176.300 -0.029 0.000 1.140 45 R CA 0.817 56.922 56.100 0.009 0.000 0.768 45 R CB -2.945 27.359 30.300 0.006 0.000 1.252 45 R HN 0.509 nan 8.270 nan 0.000 0.454 46 V N -0.969 118.907 119.914 -0.064 0.000 3.455 46 V HA 0.115 4.229 4.120 -0.010 0.000 0.250 46 V C 0.764 176.740 176.094 -0.196 0.000 1.230 46 V CA 1.058 63.229 62.300 -0.215 0.000 1.105 46 V CB 1.192 32.683 31.823 -0.554 0.000 0.850 46 V HN 0.129 nan 8.190 nan 0.000 0.461 47 V N 1.441 121.308 119.914 -0.078 0.000 2.588 47 V HA 0.622 4.735 4.120 -0.010 0.000 0.304 47 V C -0.942 175.182 176.094 0.049 0.000 1.042 47 V CA -0.757 61.541 62.300 -0.003 0.000 0.877 47 V CB 2.301 34.165 31.823 0.069 0.000 0.996 47 V HN 0.161 nan 8.190 nan 0.000 0.425 48 L N 5.041 126.297 121.223 0.054 0.000 2.329 48 L HA 0.747 5.080 4.340 -0.010 0.000 0.279 48 L C -0.719 176.172 176.870 0.035 0.000 1.014 48 L CA -0.322 54.535 54.840 0.029 0.000 0.814 48 L CB 1.466 43.527 42.059 0.003 0.000 1.257 48 L HN 0.766 nan 8.230 nan 0.000 0.424 49 I N 4.257 124.806 120.570 -0.036 0.000 2.433 49 I HA 0.445 4.609 4.170 -0.010 0.000 0.292 49 I C -1.590 174.392 176.117 -0.223 0.000 1.001 49 I CA -0.290 60.906 61.300 -0.174 0.000 1.119 49 I CB 1.296 39.186 38.000 -0.183 0.000 1.289 49 I HN 0.672 nan 8.210 nan 0.000 0.438 50 D N 7.914 128.138 120.400 -0.293 0.000 2.696 50 D HA 0.333 4.967 4.640 -0.010 0.000 0.251 50 D C -1.825 174.289 176.300 -0.310 0.000 1.188 50 D CA -0.385 53.465 54.000 -0.251 0.000 0.876 50 D CB 2.288 42.982 40.800 -0.176 0.000 1.334 50 D HN 0.428 nan 8.370 nan 0.000 0.540 51 L N 3.899 124.950 121.223 -0.287 0.000 2.346 51 L HA 0.593 4.927 4.340 -0.010 0.000 0.276 51 L C -1.391 175.368 176.870 -0.184 0.000 1.006 51 L CA -0.453 54.220 54.840 -0.277 0.000 0.817 51 L CB 1.772 43.664 42.059 -0.279 0.000 1.272 51 L HN 0.353 nan 8.230 nan 0.000 0.421 52 N N 4.053 122.663 118.700 -0.150 0.000 2.430 52 N HA 0.577 5.311 4.740 -0.010 0.000 0.290 52 N C -2.023 173.470 175.510 -0.029 0.000 1.063 52 N CA -0.344 52.664 53.050 -0.071 0.000 0.883 52 N CB 1.227 39.677 38.487 -0.062 0.000 1.465 52 N HN 0.599 nan 8.380 nan 0.000 0.493 53 L N 4.273 125.528 121.223 0.053 0.000 2.366 53 L HA 0.553 4.887 4.340 -0.010 0.000 0.266 53 L C -2.326 174.668 176.870 0.207 0.000 1.010 53 L CA -1.823 53.094 54.840 0.129 0.000 0.879 53 L CB 1.660 43.868 42.059 0.248 0.000 1.228 53 L HN 0.373 nan 8.230 nan 0.000 0.439 54 P HA 0.071 nan 4.420 nan 0.000 0.272 54 P C 0.820 178.150 177.300 0.050 0.000 1.223 54 P CA -0.276 62.838 63.100 0.023 0.000 0.784 54 P CB 0.978 32.678 31.700 0.000 0.000 0.923 55 S N 0.737 116.281 115.700 -0.261 0.000 2.402 55 S HA -0.207 4.257 4.470 -0.010 0.000 0.233 55 S C 1.815 176.443 174.600 0.045 0.000 1.030 55 S CA 1.703 59.626 58.200 -0.462 0.000 1.003 55 S CB -1.674 61.038 63.200 -0.813 0.000 0.813 55 S HN 0.555 nan 8.310 nan 0.000 0.477 56 S N 1.103 116.812 115.700 0.016 0.000 2.469 56 S HA 0.027 4.491 4.470 -0.010 0.000 0.238 56 S C 1.461 176.093 174.600 0.052 0.000 0.998 56 S CA 0.714 58.939 58.200 0.042 0.000 0.957 56 S CB -0.624 62.583 63.200 0.012 0.000 0.764 56 S HN 0.403 nan 8.310 nan 0.000 0.514 57 I N 0.470 121.062 120.570 0.038 0.000 3.419 57 I HA 0.352 4.516 4.170 -0.010 0.000 0.286 57 I C -0.133 175.890 176.117 -0.158 0.000 1.268 57 I CA -0.741 60.508 61.300 -0.086 0.000 1.414 57 I CB -0.434 37.465 38.000 -0.168 0.000 1.074 57 I HN 0.192 nan 8.210 nan 0.000 0.457 58 F N -0.361 119.694 119.950 0.175 0.000 2.422 58 F HA 0.232 4.753 4.527 -0.010 0.000 0.333 58 F C 1.845 177.712 175.800 0.112 0.000 1.095 58 F CA -0.355 57.771 58.000 0.209 0.000 1.038 58 F CB 0.976 40.176 39.000 0.334 0.000 1.156 58 F HN -0.139 nan 8.300 nan 0.000 0.483 59 S N 0.378 116.216 115.700 0.231 0.000 2.428 59 S HA -0.027 4.437 4.470 -0.010 0.000 0.230 59 S C 0.395 175.093 174.600 0.163 0.000 1.014 59 S CA 0.399 58.678 58.200 0.131 0.000 0.957 59 S CB -0.106 63.129 63.200 0.058 0.000 0.784 59 S HN 0.632 nan 8.310 nan 0.000 0.499 60 K N -0.683 119.852 120.400 0.225 0.000 2.513 60 K HA 0.473 4.787 4.320 -0.010 0.000 0.251 60 K C -2.403 174.329 176.600 0.221 0.000 0.939 60 K CA -0.833 55.560 56.287 0.177 0.000 0.793 60 K CB 1.640 34.202 32.500 0.104 0.000 1.241 60 K HN 0.171 nan 8.250 nan 0.000 0.431 61 Y N 3.435 123.760 120.300 0.042 0.000 2.317 61 Y HA 0.201 4.746 4.550 -0.009 0.000 0.329 61 Y C -1.790 174.102 175.900 -0.013 0.000 1.101 61 Y CA -0.390 57.690 58.100 -0.033 0.000 1.228 61 Y CB 1.222 39.667 38.460 -0.024 0.000 1.123 61 Y HN 0.639 nan 8.280 nan 0.000 0.457 62 E N 4.210 124.258 120.200 -0.253 0.000 2.246 62 E HA 0.699 5.043 4.350 -0.010 0.000 0.266 62 E C -1.949 174.557 176.600 -0.157 0.000 0.880 62 E CA -1.134 55.198 56.400 -0.113 0.000 0.762 62 E CB 2.472 32.157 29.700 -0.024 0.000 1.180 62 E HN 0.220 nan 8.360 nan 0.000 0.416 63 V N 4.222 124.088 119.914 -0.080 0.000 2.380 63 V HA 0.081 4.194 4.120 -0.010 0.000 0.286 63 V C 0.832 176.946 176.094 0.034 0.000 1.015 63 V CA -0.631 61.660 62.300 -0.014 0.000 0.834 63 V CB 1.096 32.898 31.823 -0.036 0.000 1.009 63 V HN 0.787 nan 8.190 nan 0.000 0.428 64 V N 2.588 122.526 119.914 0.041 0.000 2.270 64 V HA -0.001 4.112 4.120 -0.010 0.000 0.245 64 V C 0.850 176.967 176.094 0.038 0.000 1.043 64 V CA 1.572 63.890 62.300 0.031 0.000 1.014 64 V CB -0.040 31.794 31.823 0.017 0.000 0.645 64 V HN 0.826 nan 8.190 nan 0.000 0.447 65 E N -0.181 120.050 120.200 0.051 0.000 2.263 65 E HA 0.395 4.738 4.350 -0.010 0.000 0.268 65 E C -2.691 173.957 176.600 0.079 0.000 0.884 65 E CA -2.557 53.875 56.400 0.052 0.000 0.766 65 E CB 2.072 31.795 29.700 0.038 0.000 1.196 65 E HN 0.114 nan 8.360 nan 0.000 0.416 66 P HA 0.112 nan 4.420 nan 0.000 0.270 66 P C -0.851 176.505 177.300 0.094 0.000 1.223 66 P CA 0.033 63.182 63.100 0.081 0.000 0.785 66 P CB 0.874 32.609 31.700 0.058 0.000 0.923 67 E N -1.188 119.080 120.200 0.113 0.000 2.403 67 E HA 0.403 4.747 4.350 -0.010 0.000 0.280 67 E C -1.554 175.122 176.600 0.126 0.000 1.101 67 E CA -0.979 55.490 56.400 0.116 0.000 0.856 67 E CB 0.422 30.200 29.700 0.131 0.000 1.303 67 E HN 0.160 nan 8.360 nan 0.000 0.441 68 T N 1.720 116.338 114.554 0.107 0.000 2.824 68 T HA 0.643 4.987 4.350 -0.010 0.000 0.280 68 T C -0.094 174.685 174.700 0.131 0.000 0.995 68 T CA -0.635 61.532 62.100 0.112 0.000 1.009 68 T CB 0.410 69.321 68.868 0.072 0.000 0.955 68 T HN 0.468 nan 8.240 nan 0.000 0.452 69 I N -0.713 119.961 120.570 0.174 0.000 2.647 69 I HA 0.855 5.019 4.170 -0.010 0.000 0.295 69 I C 0.203 176.432 176.117 0.186 0.000 1.078 69 I CA -1.300 60.098 61.300 0.164 0.000 1.048 69 I CB 1.946 40.059 38.000 0.189 0.000 1.239 69 I HN 0.665 nan 8.210 nan 0.000 0.421 70 G N 4.401 113.281 108.800 0.133 0.000 2.372 70 G HA2 0.573 4.527 3.960 -0.010 0.000 0.283 70 G HA3 0.573 4.527 3.960 -0.010 0.000 0.283 70 G C -0.825 174.178 174.900 0.173 0.000 1.177 70 G CA -0.455 44.731 45.100 0.143 0.000 0.842 70 G HN 0.517 nan 8.290 nan 0.000 0.503 71 V N 2.933 122.984 119.914 0.227 0.000 2.686 71 V HA 0.304 4.418 4.120 -0.010 0.000 0.306 71 V C -0.485 175.745 176.094 0.225 0.000 1.065 71 V CA -1.299 61.140 62.300 0.232 0.000 0.894 71 V CB 2.061 33.971 31.823 0.146 0.000 1.004 71 V HN 0.816 nan 8.190 nan 0.000 0.424 72 N N 4.509 123.397 118.700 0.313 0.000 2.420 72 N HA 0.276 5.010 4.740 -0.010 0.000 0.249 72 N C 0.929 176.480 175.510 0.069 0.000 1.033 72 N CA -0.319 52.886 53.050 0.259 0.000 0.944 72 N CB 1.451 40.154 38.487 0.360 0.000 1.113 72 N HN 0.702 nan 8.380 nan 0.000 0.502 73 L N 2.315 123.568 121.223 0.050 0.000 2.079 73 L HA -0.182 4.151 4.340 -0.010 0.000 0.210 73 L C 1.514 178.351 176.870 -0.055 0.000 1.081 73 L CA 1.117 55.949 54.840 -0.013 0.000 0.752 73 L CB -0.228 41.861 42.059 0.050 0.000 0.896 73 L HN 0.546 nan 8.230 nan 0.000 0.433 74 D N -0.705 119.698 120.400 0.005 0.000 2.117 74 D HA -0.206 4.427 4.640 -0.010 0.000 0.198 74 D C 1.922 178.231 176.300 0.014 0.000 0.982 74 D CA 1.841 55.852 54.000 0.017 0.000 0.828 74 D CB -0.145 40.685 40.800 0.050 0.000 0.967 74 D HN 0.606 nan 8.370 nan 0.000 0.464 75 H N 0.804 119.879 119.070 0.009 0.000 2.357 75 H HA 0.019 4.569 4.556 -0.010 0.000 0.301 75 H C 2.253 177.561 175.328 -0.033 0.000 1.082 75 H CA 0.859 56.904 56.048 -0.006 0.000 1.342 75 H CB -0.829 28.935 29.762 0.004 0.000 1.389 75 H HN 0.054 nan 8.280 nan 0.000 0.511 76 L N 0.038 120.736 121.223 -0.875 0.000 2.046 76 L HA -0.171 4.163 4.340 -0.010 0.000 0.208 76 L C 2.500 179.219 176.870 -0.251 0.000 1.077 76 L CA 1.520 55.995 54.840 -0.608 0.000 0.747 76 L CB -0.377 41.385 42.059 -0.494 0.000 0.896 76 L HN 0.319 nan 8.230 nan 0.000 0.432 77 K N 0.290 120.590 120.400 -0.166 0.000 2.034 77 K HA -0.260 4.054 4.320 -0.010 0.000 0.214 77 K C 2.053 178.612 176.600 -0.068 0.000 1.051 77 K CA 1.830 58.070 56.287 -0.078 0.000 0.931 77 K CB -0.120 32.356 32.500 -0.041 0.000 0.715 77 K HN 0.391 nan 8.250 nan 0.000 0.446 78 K N 0.281 120.644 120.400 -0.062 0.000 2.057 78 K HA -0.092 4.221 4.320 -0.010 0.000 0.207 78 K C 2.249 178.784 176.600 -0.108 0.000 1.049 78 K CA 1.279 57.539 56.287 -0.046 0.000 0.931 78 K CB -0.173 32.324 32.500 -0.006 0.000 0.714 78 K HN 0.155 nan 8.250 nan 0.000 0.440 79 I N 1.157 121.603 120.570 -0.206 0.000 2.286 79 I HA -0.258 3.906 4.170 -0.010 0.000 0.248 79 I C 1.915 177.817 176.117 -0.359 0.000 1.115 79 I CA 1.223 62.239 61.300 -0.474 0.000 1.392 79 I CB -0.140 37.500 38.000 -0.600 0.000 1.065 79 I HN 0.123 nan 8.210 nan 0.000 0.418 80 L N -0.074 121.041 121.223 -0.180 0.000 2.558 80 L HA -0.013 4.320 4.340 -0.010 0.000 0.225 80 L C 2.261 179.124 176.870 -0.011 0.000 1.128 80 L CA 0.104 54.905 54.840 -0.066 0.000 0.868 80 L CB -0.505 41.557 42.059 0.007 0.000 1.006 80 L HN 0.103 nan 8.230 nan 0.000 0.454 81 K N 1.171 121.557 120.400 -0.024 0.000 2.160 81 K HA -0.148 4.165 4.320 -0.010 0.000 0.206 81 K C 1.700 178.318 176.600 0.031 0.000 1.047 81 K CA 1.452 57.744 56.287 0.008 0.000 0.930 81 K CB -0.094 32.410 32.500 0.005 0.000 0.720 81 K HN 0.316 nan 8.250 nan 0.000 0.450 82 R N 0.056 120.580 120.500 0.040 0.000 2.426 82 R HA 0.109 4.443 4.340 -0.010 0.000 0.263 82 R C 0.489 176.832 176.300 0.071 0.000 0.961 82 R CA -0.179 55.958 56.100 0.062 0.000 1.086 82 R CB 0.557 30.906 30.300 0.082 0.000 1.186 82 R HN 0.026 nan 8.270 nan 0.000 0.537 83 G N 1.041 109.882 108.800 0.068 0.000 2.406 83 G HA2 0.137 4.091 3.960 -0.010 0.000 0.251 83 G HA3 0.137 4.091 3.960 -0.010 0.000 0.251 83 G C -0.387 174.559 174.900 0.076 0.000 1.271 83 G CA -0.267 44.882 45.100 0.081 0.000 0.859 83 G HN -0.004 nan 8.290 nan 0.000 0.540 84 K N 0.973 121.415 120.400 0.071 0.000 2.132 84 K HA 0.579 4.893 4.320 -0.010 0.000 0.241 84 K C 1.497 178.136 176.600 0.066 0.000 1.000 84 K CA 0.060 56.384 56.287 0.060 0.000 0.911 84 K CB 1.180 33.708 32.500 0.048 0.000 1.093 84 K HN 0.363 nan 8.250 nan 0.000 0.460 85 A N 0.900 123.754 122.820 0.056 0.000 1.986 85 A HA -0.187 4.126 4.320 -0.010 0.000 0.220 85 A C 1.003 178.613 177.584 0.044 0.000 1.171 85 A CA 1.929 53.999 52.037 0.055 0.000 0.640 85 A CB -0.245 18.780 19.000 0.041 0.000 0.811 85 A HN 0.510 nan 8.150 nan 0.000 0.451 86 K N 0.304 120.723 120.400 0.032 0.000 2.358 86 K HA 0.189 4.503 4.320 -0.010 0.000 0.200 86 K C -0.654 175.957 176.600 0.018 0.000 1.030 86 K CA -0.229 56.068 56.287 0.016 0.000 1.097 86 K CB 0.225 32.731 32.500 0.009 0.000 0.862 86 K HN 0.340 nan 8.250 nan 0.000 0.534 87 D N 0.882 121.305 120.400 0.038 0.000 2.399 87 D HA 0.028 4.662 4.640 -0.010 0.000 0.241 87 D C -0.094 176.231 176.300 0.042 0.000 1.133 87 D CA 0.562 54.588 54.000 0.044 0.000 0.890 87 D CB 0.908 41.747 40.800 0.064 0.000 1.201 87 D HN -0.070 nan 8.370 nan 0.000 0.432 88 T N 1.592 116.169 114.554 0.037 0.000 2.882 88 T HA 0.429 4.773 4.350 -0.010 0.000 0.287 88 T C -0.232 174.503 174.700 0.059 0.000 0.992 88 T CA -0.523 61.598 62.100 0.034 0.000 1.076 88 T CB 0.817 69.700 68.868 0.025 0.000 0.961 88 T HN 0.117 nan 8.240 nan 0.000 0.490 89 L N 4.467 125.735 121.223 0.074 0.000 2.362 89 L HA 0.698 5.032 4.340 -0.010 0.000 0.275 89 L C -1.395 175.501 176.870 0.044 0.000 0.998 89 L CA -0.510 54.361 54.840 0.051 0.000 0.820 89 L CB 0.963 43.035 42.059 0.022 0.000 1.270 89 L HN 0.612 nan 8.230 nan 0.000 0.415 90 I N 5.886 126.472 120.570 0.027 0.000 2.465 90 I HA 0.393 4.557 4.170 -0.010 0.000 0.291 90 I C -1.201 174.928 176.117 0.020 0.000 1.014 90 I CA -0.793 60.527 61.300 0.034 0.000 1.093 90 I CB 1.913 39.937 38.000 0.041 0.000 1.267 90 I HN 0.318 nan 8.210 nan 0.000 0.431 91 L N 6.312 127.556 121.223 0.035 0.000 2.316 91 L HA 0.518 4.852 4.340 -0.010 0.000 0.280 91 L C -0.338 176.639 176.870 0.177 0.000 1.006 91 L CA -0.390 54.507 54.840 0.095 0.000 0.836 91 L CB 1.095 43.208 42.059 0.090 0.000 1.221 91 L HN 0.621 nan 8.230 nan 0.000 0.418 92 K N 3.474 123.895 120.400 0.036 0.000 2.397 92 K HA 0.538 4.852 4.320 -0.010 0.000 0.253 92 K C -1.113 175.283 176.600 -0.339 0.000 0.932 92 K CA -0.663 55.544 56.287 -0.133 0.000 0.795 92 K CB 2.432 34.886 32.500 -0.076 0.000 1.159 92 K HN 0.542 nan 8.250 nan 0.000 0.424 93 K N 2.471 122.433 120.400 -0.729 0.000 2.443 93 K HA 0.474 4.788 4.320 -0.010 0.000 0.252 93 K C -0.607 175.737 176.600 -0.427 0.000 0.933 93 K CA -0.738 55.180 56.287 -0.615 0.000 0.792 93 K CB 1.816 33.787 32.500 -0.882 0.000 1.185 93 K HN 0.778 nan 8.250 nan 0.000 0.425 94 G N 1.278 109.949 108.800 -0.215 0.000 2.849 94 G HA2 0.093 4.047 3.960 -0.010 0.000 0.174 94 G HA3 0.093 4.047 3.960 -0.010 0.000 0.174 94 G C 0.191 175.036 174.900 -0.090 0.000 1.370 94 G CA -0.126 44.893 45.100 -0.134 0.000 1.040 94 G HN 0.651 nan 8.290 nan 0.000 0.582 95 E N 0.472 120.647 120.200 -0.042 0.000 2.152 95 E HA -0.039 4.304 4.350 -0.010 0.000 0.192 95 E C 1.284 177.892 176.600 0.012 0.000 0.983 95 E CA 0.304 56.694 56.400 -0.017 0.000 0.818 95 E CB -0.115 29.581 29.700 -0.007 0.000 0.758 95 E HN 0.618 nan 8.360 nan 0.000 0.467 96 E N 0.635 120.866 120.200 0.052 0.000 2.425 96 E HA -0.058 4.286 4.350 -0.010 0.000 0.258 96 E C -0.409 176.263 176.600 0.121 0.000 1.151 96 E CA 0.102 56.588 56.400 0.143 0.000 0.958 96 E CB 0.057 29.922 29.700 0.275 0.000 0.968 96 E HN -0.103 nan 8.360 nan 0.000 0.451 97 N N 0.610 119.333 118.700 0.039 0.000 3.091 97 N HA 0.166 4.900 4.740 -0.010 0.000 0.301 97 N C -1.393 173.876 175.510 -0.402 0.000 1.325 97 N CA -0.209 52.735 53.050 -0.177 0.000 1.143 97 N CB -0.161 38.170 38.487 -0.261 0.000 1.450 97 N HN 0.213 nan 8.380 nan 0.000 0.542 98 F N -0.074 119.852 119.950 -0.040 0.000 2.603 98 F HA 0.478 5.001 4.527 -0.006 0.000 0.317 98 F C -0.346 175.426 175.800 -0.048 0.000 1.066 98 F CA -1.141 56.839 58.000 -0.033 0.000 0.941 98 F CB 1.178 40.159 39.000 -0.031 0.000 1.291 98 F HN -0.174 nan 8.300 nan 0.000 0.472 99 L N 1.710 123.041 121.223 0.181 0.000 2.341 99 L HA 0.499 4.833 4.340 -0.010 0.000 0.278 99 L C -0.699 176.236 176.870 0.109 0.000 1.005 99 L CA -0.351 54.545 54.840 0.094 0.000 0.818 99 L CB 1.623 43.743 42.059 0.102 0.000 1.259 99 L HN 0.673 nan 8.230 nan 0.000 0.418 100 E N 5.371 125.601 120.200 0.050 0.000 2.113 100 E HA 0.423 4.767 4.350 -0.010 0.000 0.273 100 E C -1.296 175.350 176.600 0.076 0.000 0.924 100 E CA -0.432 56.005 56.400 0.061 0.000 0.764 100 E CB 0.850 30.555 29.700 0.008 0.000 1.104 100 E HN 0.640 nan 8.360 nan 0.000 0.406 101 I N 4.073 124.722 120.570 0.132 0.000 2.354 101 I HA 0.229 4.392 4.170 -0.010 0.000 0.286 101 I C -0.333 175.902 176.117 0.197 0.000 1.007 101 I CA -0.473 60.901 61.300 0.125 0.000 1.167 101 I CB 1.842 39.895 38.000 0.088 0.000 1.320 101 I HN 0.346 nan 8.210 nan 0.000 0.458 102 T N 7.106 121.734 114.554 0.123 0.000 2.797 102 T HA 0.598 4.942 4.350 -0.010 0.000 0.279 102 T C -0.096 174.674 174.700 0.116 0.000 0.991 102 T CA -0.351 61.826 62.100 0.128 0.000 0.979 102 T CB 1.469 70.378 68.868 0.068 0.000 0.943 102 T HN 0.283 nan 8.240 nan 0.000 0.444 103 I N 3.232 123.891 120.570 0.148 0.000 2.382 103 I HA 0.343 4.506 4.170 -0.010 0.000 0.285 103 I C 0.010 176.180 176.117 0.089 0.000 1.007 103 I CA -0.594 60.778 61.300 0.120 0.000 1.142 103 I CB 1.560 39.655 38.000 0.159 0.000 1.289 103 I HN 0.459 nan 8.210 nan 0.000 0.453 104 Q N 5.646 125.484 119.800 0.063 0.000 2.357 104 Q HA 0.623 4.957 4.340 -0.010 0.000 0.266 104 Q C -0.469 175.553 176.000 0.037 0.000 1.021 104 Q CA -0.380 55.449 55.803 0.044 0.000 0.784 104 Q CB 1.861 30.619 28.738 0.034 0.000 1.243 104 Q HN 0.900 nan 8.270 nan 0.000 0.465 105 G N 0.888 109.708 108.800 0.034 0.000 3.226 105 G HA2 -0.047 3.907 3.960 -0.010 0.000 0.175 105 G HA3 -0.047 3.907 3.960 -0.010 0.000 0.175 105 G C 0.508 175.421 174.900 0.022 0.000 1.509 105 G CA 0.544 45.661 45.100 0.028 0.000 1.046 105 G HN 0.459 nan 8.290 nan 0.000 0.768 106 T N 0.677 115.245 114.554 0.023 0.000 2.995 106 T HA 0.478 4.822 4.350 -0.010 0.000 0.269 106 T C 0.697 175.406 174.700 0.014 0.000 1.091 106 T CA 1.986 64.096 62.100 0.017 0.000 1.128 106 T CB -0.449 68.430 68.868 0.019 0.000 0.891 106 T HN 0.978 nan 8.240 nan 0.000 0.492 107 A N -0.604 122.226 122.820 0.017 0.000 2.593 107 A HA 0.641 4.955 4.320 -0.010 0.000 0.290 107 A C -0.665 176.927 177.584 0.013 0.000 1.126 107 A CA -0.679 51.364 52.037 0.010 0.000 0.695 107 A CB 1.328 20.331 19.000 0.006 0.000 1.290 107 A HN 0.127 nan 8.150 nan 0.000 0.414 108 T N 1.776 116.332 114.554 0.002 0.000 2.781 108 T HA 0.487 4.830 4.350 -0.010 0.000 0.305 108 T C -0.396 174.296 174.700 -0.013 0.000 1.001 108 T CA -0.032 62.071 62.100 0.004 0.000 0.950 108 T CB -0.002 68.864 68.868 -0.003 0.000 0.955 108 T HN 0.499 nan 8.240 nan 0.000 0.471 109 R N 2.253 122.756 120.500 0.006 0.000 2.265 109 R HA 0.535 4.869 4.340 -0.010 0.000 0.328 109 R C 0.245 176.527 176.300 -0.031 0.000 0.969 109 R CA -0.690 55.382 56.100 -0.047 0.000 0.832 109 R CB 1.026 31.330 30.300 0.007 0.000 1.139 109 R HN 0.603 nan 8.270 nan 0.000 0.457 110 T N 0.213 114.681 114.554 -0.143 0.000 2.792 110 T HA 0.584 4.928 4.350 -0.010 0.000 0.280 110 T C -0.534 174.066 174.700 -0.166 0.000 0.990 110 T CA -0.692 61.380 62.100 -0.046 0.000 0.960 110 T CB 0.537 69.392 68.868 -0.021 0.000 0.939 110 T HN 0.204 nan 8.240 nan 0.000 0.439 111 F N 2.055 122.015 119.950 0.016 0.000 2.422 111 F HA 0.618 5.140 4.527 -0.009 0.000 0.333 111 F C 1.060 176.878 175.800 0.030 0.000 1.095 111 F CA -1.204 56.813 58.000 0.028 0.000 1.038 111 F CB 1.554 40.585 39.000 0.052 0.000 1.156 111 F HN 0.291 nan 8.300 nan 0.000 0.483 112 R N 2.502 123.117 120.500 0.191 0.000 2.320 112 R HA 0.513 4.847 4.340 -0.010 0.000 0.319 112 R C -1.364 175.061 176.300 0.209 0.000 0.969 112 R CA -0.594 55.589 56.100 0.138 0.000 0.857 112 R CB 1.592 31.893 30.300 0.002 0.000 1.160 112 R HN 0.574 nan 8.270 nan 0.000 0.491 113 V N 1.048 121.102 119.914 0.234 0.000 2.495 113 V HA 0.609 4.722 4.120 -0.010 0.000 0.298 113 V C -2.340 173.851 176.094 0.162 0.000 1.031 113 V CA -2.678 59.724 62.300 0.170 0.000 0.871 113 V CB 1.969 33.853 31.823 0.101 0.000 0.988 113 V HN 0.491 nan 8.190 nan 0.000 0.432 114 P HA 0.260 nan 4.420 nan 0.000 0.271 114 P C -0.489 176.684 177.300 -0.213 0.000 1.220 114 P CA -0.025 62.938 63.100 -0.227 0.000 0.768 114 P CB 1.041 32.622 31.700 -0.198 0.000 0.848 115 L N 4.183 125.252 121.223 -0.256 0.000 2.375 115 L HA 0.397 4.730 4.340 -0.010 0.000 0.271 115 L C 0.579 177.379 176.870 -0.118 0.000 1.107 115 L CA -0.879 53.888 54.840 -0.123 0.000 0.806 115 L CB 0.416 42.429 42.059 -0.077 0.000 1.146 115 L HN 0.314 nan 8.230 nan 0.000 0.447 116 I N -1.454 119.089 120.570 -0.045 0.000 2.545 116 I HA 0.436 4.599 4.170 -0.010 0.000 0.292 116 I C -0.662 175.460 176.117 0.007 0.000 1.040 116 I CA -0.919 60.361 61.300 -0.032 0.000 1.068 116 I CB 1.182 39.169 38.000 -0.023 0.000 1.251 116 I HN 0.250 nan 8.210 nan 0.000 0.424 117 D N 3.954 124.354 120.400 0.001 0.000 2.414 117 D HA 0.424 5.058 4.640 -0.010 0.000 0.242 117 D C -0.552 175.765 176.300 0.028 0.000 1.129 117 D CA 0.288 54.298 54.000 0.017 0.000 0.885 117 D CB 1.384 42.188 40.800 0.007 0.000 1.198 117 D HN 0.382 nan 8.370 nan 0.000 0.437 118 V N 2.882 122.819 119.914 0.038 0.000 2.488 118 V HA 0.153 4.266 4.120 -0.010 0.000 0.293 118 V C 0.350 176.458 176.094 0.024 0.000 1.027 118 V CA -0.802 61.520 62.300 0.036 0.000 0.862 118 V CB 1.353 33.210 31.823 0.056 0.000 1.008 118 V HN 0.529 nan 8.190 nan 0.000 0.428 127 E N 1.825 121.982 120.200 -0.070 0.000 2.708 127 E HA 0.014 4.357 4.350 -0.010 0.000 0.260 127 E C 0.079 176.556 176.600 -0.205 0.000 0.937 127 E CA 0.633 56.966 56.400 -0.112 0.000 0.953 127 E CB 0.979 30.628 29.700 -0.086 0.000 0.915 127 E HN 0.472 nan 8.360 nan 0.000 0.487 128 L N 5.369 126.354 121.223 -0.396 0.000 2.325 128 L HA 0.294 4.627 4.340 -0.010 0.000 0.278 128 L C -1.667 174.758 176.870 -0.743 0.000 1.023 128 L CA -1.854 52.614 54.840 -0.619 0.000 0.811 128 L CB 1.577 43.096 42.059 -0.900 0.000 1.249 128 L HN 0.310 nan 8.230 nan 0.000 0.431 129 P HA 0.109 nan 4.420 nan 0.000 0.220 129 P C -0.488 176.699 177.300 -0.190 0.000 1.806 129 P CA -0.248 62.694 63.100 -0.264 0.000 0.976 129 P CB -0.553 31.061 31.700 -0.144 0.000 1.952 130 F N 1.099 121.042 119.950 -0.012 0.000 2.608 130 F HA -0.014 4.507 4.527 -0.010 0.000 0.380 130 F C 2.075 177.831 175.800 -0.074 0.000 1.083 130 F CA 0.139 58.120 58.000 -0.032 0.000 1.266 130 F CB 0.392 39.390 39.000 -0.003 0.000 1.076 130 F HN 0.137 nan 8.300 nan 0.000 0.574 131 T N -0.115 114.468 114.554 0.050 0.000 3.105 131 T HA 0.602 4.946 4.350 -0.010 0.000 0.253 131 T C 0.083 174.718 174.700 -0.109 0.000 1.047 131 T CA 0.037 62.113 62.100 -0.039 0.000 0.944 131 T CB 0.083 68.912 68.868 -0.065 0.000 1.016 131 T HN 0.658 nan 8.240 nan 0.000 0.544 132 A N 0.886 123.608 122.820 -0.163 0.000 2.549 132 A HA 0.756 5.070 4.320 -0.010 0.000 0.297 132 A C -1.118 176.418 177.584 -0.080 0.000 1.061 132 A CA -0.994 50.929 52.037 -0.190 0.000 0.690 132 A CB 1.848 20.581 19.000 -0.444 0.000 1.287 132 A HN 0.268 nan 8.150 nan 0.000 0.402 133 K N 1.095 121.476 120.400 -0.032 0.000 2.513 133 K HA 0.674 4.988 4.320 -0.010 0.000 0.251 133 K C -1.563 175.003 176.600 -0.057 0.000 0.939 133 K CA -0.482 55.791 56.287 -0.024 0.000 0.793 133 K CB 2.185 34.681 32.500 -0.007 0.000 1.241 133 K HN 1.385 nan 8.250 nan 0.000 0.431 134 V N 0.061 119.904 119.914 -0.120 0.000 3.049 134 V HA 0.702 4.816 4.120 -0.010 0.000 0.309 134 V C -1.401 174.601 176.094 -0.153 0.000 1.148 134 V CA -0.803 61.379 62.300 -0.197 0.000 0.990 134 V CB 1.978 33.496 31.823 -0.508 0.000 1.039 134 V HN 0.396 nan 8.190 nan 0.000 0.430 135 V N 4.190 124.045 119.914 -0.098 0.000 2.444 135 V HA 0.784 4.898 4.120 -0.010 0.000 0.294 135 V C -0.011 176.059 176.094 -0.038 0.000 1.022 135 V CA -0.003 62.272 62.300 -0.041 0.000 0.850 135 V CB 1.469 33.294 31.823 0.003 0.000 0.992 135 V HN 1.288 nan 8.190 nan 0.000 0.426 136 V N 3.266 123.165 119.914 -0.024 0.000 3.040 136 V HA 0.708 4.822 4.120 -0.010 0.000 0.312 136 V C -0.779 175.324 176.094 0.015 0.000 1.115 136 V CA -1.204 61.098 62.300 0.003 0.000 0.998 136 V CB 2.089 33.925 31.823 0.022 0.000 1.042 136 V HN 0.482 nan 8.190 nan 0.000 0.433 137 L N 3.012 124.246 121.223 0.017 0.000 2.410 137 L HA 0.481 4.815 4.340 -0.010 0.000 0.273 137 L C 1.776 178.646 176.870 -0.001 0.000 1.152 137 L CA 1.442 56.286 54.840 0.006 0.000 0.855 137 L CB 0.788 42.850 42.059 0.005 0.000 1.129 137 L HN 1.024 nan 8.230 nan 0.000 0.463 138 G N 2.143 110.929 108.800 -0.024 0.000 2.507 138 G HA2 -0.347 3.607 3.960 -0.010 0.000 0.221 138 G HA3 -0.347 3.607 3.960 -0.010 0.000 0.221 138 G C 1.365 176.249 174.900 -0.027 0.000 1.119 138 G CA 1.047 46.122 45.100 -0.041 0.000 0.751 138 G HN 0.749 nan 8.290 nan 0.000 0.574 139 E N 0.136 120.322 120.200 -0.022 0.000 2.160 139 E HA -0.095 4.249 4.350 -0.010 0.000 0.195 139 E C 2.552 179.147 176.600 -0.009 0.000 0.991 139 E CA 1.069 57.458 56.400 -0.017 0.000 0.810 139 E CB -0.278 29.413 29.700 -0.014 0.000 0.742 139 E HN 0.248 nan 8.360 nan 0.000 0.466 140 V N 0.501 120.416 119.914 0.002 0.000 2.358 140 V HA -0.231 3.883 4.120 -0.010 0.000 0.246 140 V C 2.387 178.486 176.094 0.008 0.000 1.047 140 V CA 1.654 63.961 62.300 0.010 0.000 1.035 140 V CB -0.453 31.392 31.823 0.038 0.000 0.658 140 V HN 0.310 nan 8.190 nan 0.000 0.452 141 L N -0.588 120.648 121.223 0.021 0.000 2.044 141 L HA -0.139 4.195 4.340 -0.010 0.000 0.205 141 L C 2.596 179.468 176.870 0.004 0.000 1.075 141 L CA 1.574 56.431 54.840 0.029 0.000 0.747 141 L CB -0.606 41.480 42.059 0.046 0.000 0.903 141 L HN 0.252 nan 8.230 nan 0.000 0.435 142 K N -0.009 120.385 120.400 -0.009 0.000 2.063 142 K HA -0.189 4.125 4.320 -0.010 0.000 0.208 142 K C 1.698 178.288 176.600 -0.018 0.000 1.048 142 K CA 1.676 57.952 56.287 -0.018 0.000 0.928 142 K CB -0.193 32.292 32.500 -0.025 0.000 0.713 142 K HN 0.268 nan 8.250 nan 0.000 0.442 143 D N 0.461 120.850 120.400 -0.019 0.000 2.123 143 D HA -0.065 4.569 4.640 -0.010 0.000 0.200 143 D C 1.887 178.170 176.300 -0.030 0.000 0.976 143 D CA 1.163 55.149 54.000 -0.023 0.000 0.831 143 D CB -0.223 40.563 40.800 -0.023 0.000 0.974 143 D HN 0.184 nan 8.370 nan 0.000 0.469 144 A N 0.694 123.491 122.820 -0.037 0.000 1.933 144 A HA -0.136 4.178 4.320 -0.010 0.000 0.218 144 A C 2.472 180.033 177.584 -0.037 0.000 1.175 144 A CA 1.185 53.186 52.037 -0.060 0.000 0.628 144 A CB -0.658 18.282 19.000 -0.101 0.000 0.814 144 A HN 0.150 nan 8.150 nan 0.000 0.444 145 V N -0.091 119.816 119.914 -0.012 0.000 2.379 145 V HA -0.214 3.899 4.120 -0.010 0.000 0.245 145 V C 2.413 178.504 176.094 -0.005 0.000 1.044 145 V CA 2.169 64.473 62.300 0.007 0.000 1.036 145 V CB -0.575 31.255 31.823 0.013 0.000 0.664 145 V HN 0.515 nan 8.190 nan 0.000 0.453 146 K N -0.261 120.131 120.400 -0.014 0.000 2.097 146 K HA -0.158 4.156 4.320 -0.010 0.000 0.205 146 K C 1.919 178.509 176.600 -0.017 0.000 1.050 146 K CA 1.524 57.802 56.287 -0.016 0.000 0.938 146 K CB -0.268 32.221 32.500 -0.018 0.000 0.718 146 K HN 0.432 nan 8.250 nan 0.000 0.442 147 D N 0.892 121.279 120.400 -0.023 0.000 2.092 147 D HA -0.161 4.473 4.640 -0.010 0.000 0.193 147 D C 1.841 178.127 176.300 -0.023 0.000 0.994 147 D CA 1.521 55.505 54.000 -0.027 0.000 0.828 147 D CB -0.306 40.472 40.800 -0.038 0.000 0.963 147 D HN 0.172 nan 8.370 nan 0.000 0.450 148 A N 0.862 123.669 122.820 -0.021 0.000 1.940 148 A HA -0.203 4.111 4.320 -0.010 0.000 0.219 148 A C 2.292 179.874 177.584 -0.003 0.000 1.176 148 A CA 2.641 54.672 52.037 -0.010 0.000 0.631 148 A CB -0.791 18.212 19.000 0.005 0.000 0.814 148 A HN 0.342 nan 8.150 nan 0.000 0.446 149 S N -0.085 115.613 115.700 -0.003 0.000 2.419 149 S HA -0.059 4.405 4.470 -0.010 0.000 0.233 149 S C 1.730 176.325 174.600 -0.008 0.000 1.016 149 S CA 1.327 59.524 58.200 -0.005 0.000 0.974 149 S CB -0.671 62.523 63.200 -0.010 0.000 0.786 149 S HN 0.472 nan 8.310 nan 0.000 0.492 150 L N 1.210 122.426 121.223 -0.011 0.000 2.362 150 L HA 0.043 4.377 4.340 -0.010 0.000 0.219 150 L C 2.278 179.142 176.870 -0.010 0.000 1.134 150 L CA 1.094 55.927 54.840 -0.011 0.000 0.807 150 L CB -0.263 41.787 42.059 -0.014 0.000 0.927 150 L HN 0.551 nan 8.230 nan 0.000 0.447 151 V N -7.024 112.885 119.914 -0.009 0.000 3.548 151 V HA 0.343 4.457 4.120 -0.010 0.000 0.279 151 V C 0.420 176.512 176.094 -0.004 0.000 1.446 151 V CA 0.057 62.352 62.300 -0.008 0.000 1.023 151 V CB 0.807 32.624 31.823 -0.010 0.000 0.820 151 V HN 0.178 nan 8.190 nan 0.000 0.438 152 S N 0.768 116.468 115.700 -0.000 0.000 2.636 152 S HA 0.419 4.883 4.470 -0.010 0.000 0.266 152 S C -1.107 173.499 174.600 0.010 0.000 1.147 152 S CA 0.327 58.530 58.200 0.005 0.000 0.815 152 S CB 1.760 64.965 63.200 0.008 0.000 1.119 152 S HN 0.562 nan 8.310 nan 0.000 0.470 153 D N 0.570 120.979 120.400 0.015 0.000 2.395 153 D HA 0.342 4.976 4.640 -0.010 0.000 0.213 153 D C 0.199 176.524 176.300 0.041 0.000 1.110 153 D CA -0.051 53.961 54.000 0.021 0.000 0.835 153 D CB 0.451 41.260 40.800 0.014 0.000 0.965 153 D HN 0.262 nan 8.370 nan 0.000 0.505 154 S N -0.189 115.536 115.700 0.041 0.000 2.541 154 S HA 0.673 5.137 4.470 -0.010 0.000 0.280 154 S C -1.392 173.248 174.600 0.067 0.000 1.112 154 S CA -0.882 57.350 58.200 0.053 0.000 0.925 154 S CB 1.164 64.382 63.200 0.030 0.000 1.067 154 S HN 0.258 nan 8.310 nan 0.000 0.479 155 I N 3.569 124.208 120.570 0.114 0.000 2.569 155 I HA 0.535 4.699 4.170 -0.010 0.000 0.290 155 I C -1.028 175.226 176.117 0.230 0.000 1.088 155 I CA -0.678 60.717 61.300 0.158 0.000 1.047 155 I CB 1.640 39.776 38.000 0.226 0.000 1.237 155 I HN 0.670 nan 8.210 nan 0.000 0.421 156 K N 6.665 127.164 120.400 0.165 0.000 2.185 156 K HA 0.442 4.756 4.320 -0.010 0.000 0.269 156 K C -1.732 175.027 176.600 0.266 0.000 0.987 156 K CA -0.429 55.967 56.287 0.182 0.000 0.865 156 K CB 0.913 33.457 32.500 0.073 0.000 1.090 156 K HN 0.387 nan 8.250 nan 0.000 0.450 157 F N 4.728 124.675 119.950 -0.006 0.000 2.415 157 F HA 0.419 4.940 4.527 -0.010 0.000 0.348 157 F C -0.258 175.633 175.800 0.150 0.000 1.119 157 F CA -0.869 57.107 58.000 -0.040 0.000 1.069 157 F CB 0.956 39.802 39.000 -0.256 0.000 1.124 157 F HN 0.306 nan 8.300 nan 0.000 0.472 158 I N 3.227 123.944 120.570 0.246 0.000 2.447 158 I HA 0.628 4.792 4.170 -0.010 0.000 0.287 158 I C -0.487 175.862 176.117 0.387 0.000 1.023 158 I CA -0.572 60.912 61.300 0.308 0.000 1.083 158 I CB 1.744 39.818 38.000 0.123 0.000 1.245 158 I HN 0.604 nan 8.210 nan 0.000 0.434 159 A N 6.638 129.736 122.820 0.463 0.000 2.355 159 A HA 0.988 5.302 4.320 -0.010 0.000 0.317 159 A C -0.282 177.412 177.584 0.183 0.000 1.094 159 A CA -0.591 51.676 52.037 0.383 0.000 0.764 159 A CB 1.330 20.585 19.000 0.426 0.000 1.230 159 A HN 0.718 nan 8.150 nan 0.000 0.448 160 R N 0.402 120.991 120.500 0.148 0.000 2.906 160 R HA 0.409 4.743 4.340 -0.010 0.000 0.258 160 R C -0.951 175.394 176.300 0.076 0.000 1.156 160 R CA -0.977 55.175 56.100 0.087 0.000 0.996 160 R CB 1.116 31.460 30.300 0.073 0.000 1.259 160 R HN 0.795 nan 8.270 nan 0.000 0.462 161 E N 1.942 122.173 120.200 0.051 0.000 2.351 161 E HA -0.083 4.261 4.350 -0.010 0.000 0.266 161 E C -0.345 176.284 176.600 0.049 0.000 1.031 161 E CA 0.341 56.767 56.400 0.042 0.000 0.911 161 E CB 0.280 29.997 29.700 0.029 0.000 0.986 161 E HN 0.585 nan 8.360 nan 0.000 0.446 162 N N 3.045 121.776 118.700 0.051 0.000 2.735 162 N HA -0.252 4.482 4.740 -0.010 0.000 0.248 162 N C -0.993 174.559 175.510 0.069 0.000 1.083 162 N CA 0.663 53.745 53.050 0.053 0.000 0.703 162 N CB -0.219 38.291 38.487 0.037 0.000 1.005 162 N HN 0.610 nan 8.380 nan 0.000 0.550 163 E N 0.718 120.979 120.200 0.101 0.000 2.428 163 E HA 0.189 4.533 4.350 -0.010 0.000 0.307 163 E C -1.908 174.816 176.600 0.207 0.000 0.902 163 E CA -0.601 55.869 56.400 0.117 0.000 0.799 163 E CB 0.582 30.328 29.700 0.076 0.000 1.351 163 E HN 0.208 nan 8.360 nan 0.000 0.392 164 F N 6.312 126.277 119.950 0.025 0.000 2.444 164 F HA 0.629 5.150 4.527 -0.010 0.000 0.342 164 F C -1.401 174.384 175.800 -0.024 0.000 1.121 164 F CA -0.904 57.112 58.000 0.027 0.000 0.997 164 F CB 0.676 39.687 39.000 0.019 0.000 1.130 164 F HN 0.370 nan 8.300 nan 0.000 0.454 165 I N 7.128 127.412 120.570 -0.478 0.000 2.533 165 I HA 0.421 4.584 4.170 -0.010 0.000 0.290 165 I C -0.957 174.714 176.117 -0.744 0.000 1.056 165 I CA -0.668 60.312 61.300 -0.533 0.000 1.057 165 I CB 2.204 40.081 38.000 -0.205 0.000 1.240 165 I HN 0.514 nan 8.210 nan 0.000 0.423 166 M N 7.074 126.235 119.600 -0.731 0.000 2.253 166 M HA 0.484 4.958 4.480 -0.010 0.000 0.314 166 M C -0.959 175.147 176.300 -0.324 0.000 1.019 166 M CA -0.606 54.295 55.300 -0.665 0.000 0.932 166 M CB 2.129 34.200 32.600 -0.881 0.000 1.606 166 M HN 0.469 nan 8.290 nan 0.000 0.430 167 K N 1.780 122.073 120.400 -0.178 0.000 2.512 167 K HA 1.002 5.316 4.320 -0.010 0.000 0.263 167 K C -1.793 174.783 176.600 -0.040 0.000 0.966 167 K CA -1.055 55.172 56.287 -0.099 0.000 0.851 167 K CB 2.665 35.118 32.500 -0.078 0.000 1.395 167 K HN 0.674 nan 8.250 nan 0.000 0.440 168 A N 1.189 123.991 122.820 -0.031 0.000 2.594 168 A HA 0.602 4.916 4.320 -0.010 0.000 0.295 168 A C -1.898 175.679 177.584 -0.012 0.000 1.071 168 A CA -0.834 51.198 52.037 -0.009 0.000 0.685 168 A CB 1.609 20.608 19.000 -0.001 0.000 1.285 168 A HN 0.880 nan 8.150 nan 0.000 0.405 169 E N 1.034 121.231 120.200 -0.005 0.000 2.321 169 E HA 0.599 4.943 4.350 -0.010 0.000 0.281 169 E C -0.015 176.583 176.600 -0.003 0.000 0.910 169 E CA -0.710 55.687 56.400 -0.007 0.000 0.770 169 E CB 1.705 31.400 29.700 -0.008 0.000 1.225 169 E HN 0.941 nan 8.360 nan 0.000 0.417 170 G N 1.062 109.860 108.800 -0.005 0.000 2.971 170 G HA2 0.143 4.097 3.960 -0.010 0.000 0.235 170 G HA3 0.143 4.097 3.960 -0.010 0.000 0.235 170 G C 0.471 175.368 174.900 -0.004 0.000 1.351 170 G CA -0.468 44.630 45.100 -0.003 0.000 1.039 170 G HN 0.466 nan 8.290 nan 0.000 0.563 171 E N -0.658 119.540 120.200 -0.003 0.000 2.219 171 E HA -0.140 4.204 4.350 -0.010 0.000 0.198 171 E C 2.210 178.808 176.600 -0.004 0.000 0.998 171 E CA 2.064 58.462 56.400 -0.003 0.000 0.818 171 E CB 0.016 29.715 29.700 -0.003 0.000 0.741 171 E HN 0.593 nan 8.360 nan 0.000 0.477 172 T N -3.170 111.381 114.554 -0.005 0.000 3.425 172 T HA 0.037 4.380 4.350 -0.010 0.000 0.225 172 T C 0.939 175.635 174.700 -0.007 0.000 0.992 172 T CA -0.434 61.662 62.100 -0.006 0.000 1.174 172 T CB -0.047 68.818 68.868 -0.006 0.000 1.240 172 T HN 0.104 nan 8.240 nan 0.000 0.350 173 Q N 2.221 122.016 119.800 -0.008 0.000 2.382 173 Q HA 0.560 4.894 4.340 -0.010 0.000 0.229 173 Q C -0.439 175.554 176.000 -0.011 0.000 1.006 173 Q CA -0.714 55.082 55.803 -0.010 0.000 0.916 173 Q CB 0.560 29.291 28.738 -0.011 0.000 1.235 173 Q HN 0.773 nan 8.270 nan 0.000 0.512 174 E N -0.694 119.497 120.200 -0.014 0.000 2.408 174 E HA 0.685 5.029 4.350 -0.010 0.000 0.275 174 E C -1.633 174.952 176.600 -0.024 0.000 0.935 174 E CA -1.167 55.223 56.400 -0.018 0.000 0.775 174 E CB 2.375 32.065 29.700 -0.017 0.000 1.277 174 E HN 0.359 nan 8.360 nan 0.000 0.455 175 V N 0.463 120.359 119.914 -0.030 0.000 2.760 175 V HA 0.447 4.560 4.120 -0.010 0.000 0.309 175 V C -1.615 174.445 176.094 -0.057 0.000 1.077 175 V CA -0.380 61.896 62.300 -0.041 0.000 0.910 175 V CB 1.800 33.599 31.823 -0.040 0.000 1.008 175 V HN 0.839 nan 8.190 nan 0.000 0.424 176 E N 5.201 125.361 120.200 -0.066 0.000 2.218 176 E HA 0.530 4.874 4.350 -0.010 0.000 0.263 176 E C -1.730 174.805 176.600 -0.108 0.000 0.879 176 E CA -0.706 55.640 56.400 -0.090 0.000 0.762 176 E CB 1.720 31.376 29.700 -0.073 0.000 1.166 176 E HN 0.648 nan 8.360 nan 0.000 0.415 177 I N 4.725 125.200 120.570 -0.159 0.000 2.328 177 I HA 0.282 4.446 4.170 -0.010 0.000 0.287 177 I C -0.135 175.852 176.117 -0.217 0.000 1.012 177 I CA -0.240 60.958 61.300 -0.169 0.000 1.195 177 I CB 1.272 39.156 38.000 -0.194 0.000 1.350 177 I HN 0.289 nan 8.210 nan 0.000 0.464 178 K N 6.778 127.094 120.400 -0.141 0.000 2.259 178 K HA 0.847 5.161 4.320 -0.010 0.000 0.252 178 K C -1.693 174.874 176.600 -0.055 0.000 0.936 178 K CA -0.576 55.638 56.287 -0.122 0.000 0.810 178 K CB 1.396 33.849 32.500 -0.078 0.000 1.143 178 K HN 0.438 nan 8.250 nan 0.000 0.427 179 L N 1.873 123.092 121.223 -0.008 0.000 2.371 179 L HA 0.556 4.890 4.340 -0.010 0.000 0.262 179 L C -0.321 176.597 176.870 0.079 0.000 1.006 179 L CA -0.454 54.420 54.840 0.056 0.000 0.818 179 L CB 2.353 44.488 42.059 0.126 0.000 1.354 179 L HN 0.969 nan 8.230 nan 0.000 0.415 180 T N -2.336 112.254 114.554 0.060 0.000 2.838 180 T HA 0.475 4.819 4.350 -0.010 0.000 0.292 180 T C 0.780 175.508 174.700 0.047 0.000 1.113 180 T CA -0.779 61.354 62.100 0.055 0.000 1.008 180 T CB 0.774 69.663 68.868 0.036 0.000 1.259 180 T HN 0.427 nan 8.240 nan 0.000 0.520 181 L N 0.494 121.740 121.223 0.038 0.000 2.187 181 L HA -0.065 4.269 4.340 -0.010 0.000 0.213 181 L C 2.708 179.591 176.870 0.022 0.000 1.100 181 L CA 1.479 56.337 54.840 0.029 0.000 0.765 181 L CB -0.448 41.624 42.059 0.023 0.000 0.904 181 L HN 0.802 nan 8.230 nan 0.000 0.437 182 E N -0.488 119.725 120.200 0.021 0.000 2.265 182 E HA -0.117 4.227 4.350 -0.010 0.000 0.196 182 E C 0.041 176.650 176.600 0.015 0.000 0.996 182 E CA 0.334 56.743 56.400 0.015 0.000 0.832 182 E CB -0.029 29.679 29.700 0.013 0.000 0.756 182 E HN 0.499 nan 8.360 nan 0.000 0.491 183 D N 1.437 121.849 120.400 0.020 0.000 2.304 183 D HA -0.031 4.603 4.640 -0.010 0.000 0.250 183 D C 0.936 177.247 176.300 0.019 0.000 1.107 183 D CA 0.110 54.121 54.000 0.019 0.000 0.885 183 D CB 1.063 41.877 40.800 0.024 0.000 1.192 183 D HN 0.270 nan 8.370 nan 0.000 0.436 184 E N 0.981 121.189 120.200 0.014 0.000 2.516 184 E HA -0.034 4.310 4.350 -0.010 0.000 0.199 184 E C 1.376 177.986 176.600 0.016 0.000 1.069 184 E CA 0.199 56.607 56.400 0.013 0.000 0.876 184 E CB -0.063 29.642 29.700 0.008 0.000 0.843 184 E HN 0.496 nan 8.360 nan 0.000 0.530 185 G N 1.138 109.951 108.800 0.021 0.000 2.603 185 G HA2 -0.007 3.947 3.960 -0.010 0.000 0.214 185 G HA3 -0.007 3.947 3.960 -0.010 0.000 0.214 185 G C 0.406 175.329 174.900 0.038 0.000 1.140 185 G CA -0.178 44.939 45.100 0.027 0.000 0.800 185 G HN 0.235 nan 8.290 nan 0.000 0.533 186 L N 1.487 122.735 121.223 0.041 0.000 2.262 186 L HA 0.500 4.834 4.340 -0.010 0.000 0.288 186 L C 0.805 177.688 176.870 0.021 0.000 1.035 186 L CA -0.412 54.453 54.840 0.040 0.000 0.820 186 L CB 1.153 43.251 42.059 0.064 0.000 1.204 186 L HN 0.006 nan 8.230 nan 0.000 0.424 187 L N 2.768 123.998 121.223 0.011 0.000 2.446 187 L HA 0.342 4.676 4.340 -0.010 0.000 0.219 187 L C -0.158 176.714 176.870 0.004 0.000 1.116 187 L CA 0.225 55.070 54.840 0.008 0.000 0.844 187 L CB -0.046 42.019 42.059 0.010 0.000 0.970 187 L HN 0.628 nan 8.230 nan 0.000 0.457 188 D N -0.208 120.190 120.400 -0.004 0.000 2.722 188 D HA 0.441 5.075 4.640 -0.010 0.000 0.231 188 D C -1.710 174.580 176.300 -0.017 0.000 1.218 188 D CA -0.509 53.488 54.000 -0.006 0.000 0.753 188 D CB 1.874 42.671 40.800 -0.005 0.000 1.471 188 D HN -0.056 nan 8.370 nan 0.000 0.455 189 I N -0.277 120.289 120.570 -0.006 0.000 2.586 189 I HA 0.537 4.700 4.170 -0.010 0.000 0.288 189 I C -0.963 175.156 176.117 0.003 0.000 1.147 189 I CA -0.620 60.677 61.300 -0.005 0.000 1.047 189 I CB 2.062 40.074 38.000 0.020 0.000 1.244 189 I HN 0.238 nan 8.210 nan 0.000 0.429 190 E N 4.921 125.121 120.200 -0.001 0.000 2.373 190 E HA 0.621 4.965 4.350 -0.010 0.000 0.251 190 E C -1.438 175.161 176.600 -0.001 0.000 0.923 190 E CA -0.660 55.742 56.400 0.003 0.000 0.798 190 E CB 2.681 32.383 29.700 0.003 0.000 1.303 190 E HN 0.445 nan 8.360 nan 0.000 0.412 191 V N 2.966 122.882 119.914 0.003 0.000 2.495 191 V HA 0.108 4.222 4.120 -0.010 0.000 0.298 191 V C 0.588 176.678 176.094 -0.006 0.000 1.031 191 V CA -0.558 61.738 62.300 -0.007 0.000 0.871 191 V CB 1.847 33.676 31.823 0.010 0.000 0.988 191 V HN 0.610 nan 8.190 nan 0.000 0.432 192 Q N 2.881 122.671 119.800 -0.017 0.000 2.408 192 Q HA 0.159 4.493 4.340 -0.010 0.000 0.205 192 Q C 0.319 176.312 176.000 -0.011 0.000 0.919 192 Q CA 0.789 56.586 55.803 -0.011 0.000 0.932 192 Q CB 0.432 29.163 28.738 -0.011 0.000 1.058 192 Q HN 0.922 nan 8.270 nan 0.000 0.517 193 E N -1.962 118.229 120.200 -0.016 0.000 2.381 193 E HA 0.023 4.367 4.350 -0.010 0.000 0.281 193 E C -1.408 175.187 176.600 -0.009 0.000 1.151 193 E CA -0.735 55.660 56.400 -0.008 0.000 0.904 193 E CB -0.190 29.504 29.700 -0.010 0.000 1.234 193 E HN 0.073 nan 8.360 nan 0.000 0.427 194 E N 1.397 121.603 120.200 0.010 0.000 2.614 194 E HA 0.048 4.392 4.350 -0.010 0.000 0.245 194 E C -0.936 175.675 176.600 0.019 0.000 1.039 194 E CA 0.722 57.139 56.400 0.028 0.000 0.948 194 E CB 0.416 30.138 29.700 0.037 0.000 0.937 194 E HN 0.402 nan 8.360 nan 0.000 0.498 195 T N 5.916 120.478 114.554 0.013 0.000 2.779 195 T HA 0.401 4.745 4.350 -0.010 0.000 0.280 195 T C -0.610 174.205 174.700 0.192 0.000 0.987 195 T CA -0.766 61.317 62.100 -0.029 0.000 0.966 195 T CB 1.124 69.769 68.868 -0.371 0.000 0.933 195 T HN 0.351 nan 8.240 nan 0.000 0.442 196 K N 1.726 122.268 120.400 0.238 0.000 2.427 196 K HA 0.783 5.097 4.320 -0.010 0.000 0.252 196 K C -0.831 175.963 176.600 0.323 0.000 0.931 196 K CA -0.795 55.692 56.287 0.333 0.000 0.793 196 K CB 2.344 34.950 32.500 0.177 0.000 1.211 196 K HN 0.542 nan 8.250 nan 0.000 0.426 197 S N 0.422 116.308 115.700 0.310 0.000 2.578 197 S HA 0.736 5.200 4.470 -0.010 0.000 0.272 197 S C -1.975 172.506 174.600 -0.198 0.000 1.145 197 S CA -0.619 57.606 58.200 0.041 0.000 0.835 197 S CB 1.542 64.836 63.200 0.156 0.000 1.104 197 S HN 0.692 nan 8.310 nan 0.000 0.458 198 A N 1.799 124.313 122.820 -0.511 0.000 2.380 198 A HA 0.951 5.265 4.320 -0.010 0.000 0.315 198 A C -1.941 175.092 177.584 -0.918 0.000 1.101 198 A CA -0.443 51.326 52.037 -0.446 0.000 0.771 198 A CB 0.906 19.797 19.000 -0.182 0.000 1.287 198 A HN 0.752 nan 8.150 nan 0.000 0.436 199 Y N -0.655 119.595 120.300 -0.084 0.000 2.615 199 Y HA 0.568 5.112 4.550 -0.010 0.000 0.341 199 Y C 0.835 176.726 175.900 -0.015 0.000 1.089 199 Y CA -0.542 57.489 58.100 -0.114 0.000 1.049 199 Y CB 1.893 40.184 38.460 -0.281 0.000 1.296 199 Y HN 0.876 nan 8.280 nan 0.000 0.470 200 G N 0.401 109.321 108.800 0.201 0.000 2.364 200 G HA2 0.370 4.324 3.960 -0.010 0.000 0.267 200 G HA3 0.370 4.324 3.960 -0.010 0.000 0.267 200 G C 0.549 175.562 174.900 0.189 0.000 1.233 200 G CA -0.403 44.828 45.100 0.218 0.000 0.885 200 G HN 0.578 nan 8.290 nan 0.000 0.490 201 V N 2.815 122.799 119.914 0.116 0.000 2.343 201 V HA -0.215 3.899 4.120 -0.010 0.000 0.247 201 V C 2.963 179.071 176.094 0.024 0.000 1.051 201 V CA 2.458 64.801 62.300 0.071 0.000 1.036 201 V CB -0.619 31.230 31.823 0.043 0.000 0.654 201 V HN 0.701 nan 8.190 nan 0.000 0.451 202 S N -1.058 114.628 115.700 -0.023 0.000 2.353 202 S HA -0.231 4.233 4.470 -0.010 0.000 0.222 202 S C 1.854 176.357 174.600 -0.162 0.000 1.035 202 S CA 1.956 60.077 58.200 -0.133 0.000 1.025 202 S CB -0.537 62.513 63.200 -0.251 0.000 0.902 202 S HN 0.625 nan 8.310 nan 0.000 0.440 203 Y N 1.623 121.896 120.300 -0.044 0.000 2.128 203 Y HA -0.106 4.437 4.550 -0.010 0.000 0.284 203 Y C 2.278 178.095 175.900 -0.137 0.000 1.154 203 Y CA 1.027 59.080 58.100 -0.079 0.000 1.149 203 Y CB -0.527 37.896 38.460 -0.062 0.000 0.976 203 Y HN 0.137 nan 8.280 nan 0.000 0.505 204 L N -1.151 120.095 121.223 0.039 0.000 2.083 204 L HA -0.258 4.076 4.340 -0.010 0.000 0.209 204 L C 2.730 179.552 176.870 -0.081 0.000 1.083 204 L CA 1.497 56.301 54.840 -0.060 0.000 0.752 204 L CB -0.639 41.419 42.059 -0.001 0.000 0.899 204 L HN 0.209 nan 8.230 nan 0.000 0.433 205 S N -0.208 115.460 115.700 -0.052 0.000 2.359 205 S HA -0.225 4.239 4.470 -0.010 0.000 0.224 205 S C 1.658 176.208 174.600 -0.083 0.000 1.035 205 S CA 1.820 59.984 58.200 -0.059 0.000 1.018 205 S CB -0.211 62.958 63.200 -0.053 0.000 0.876 205 S HN 0.414 nan 8.310 nan 0.000 0.448 206 D N 0.859 121.199 120.400 -0.100 0.000 2.144 206 D HA -0.042 4.592 4.640 -0.010 0.000 0.200 206 D C 1.973 178.178 176.300 -0.158 0.000 0.978 206 D CA 1.127 55.068 54.000 -0.098 0.000 0.833 206 D CB -0.353 40.396 40.800 -0.084 0.000 0.961 206 D HN 0.481 nan 8.370 nan 0.000 0.470 207 M N -0.109 119.309 119.600 -0.304 0.000 2.175 207 M HA -0.089 4.385 4.480 -0.010 0.000 0.264 207 M C 2.171 178.252 176.300 -0.364 0.000 1.063 207 M CA 0.770 55.663 55.300 -0.678 0.000 1.119 207 M CB 0.168 32.237 32.600 -0.884 0.000 1.377 207 M HN -0.128 nan 8.290 nan 0.000 0.415 208 V N -0.397 119.406 119.914 -0.185 0.000 3.590 208 V HA -0.069 4.045 4.120 -0.010 0.000 0.265 208 V C 1.997 178.062 176.094 -0.049 0.000 1.239 208 V CA 0.829 63.079 62.300 -0.083 0.000 1.117 208 V CB -0.147 31.641 31.823 -0.059 0.000 0.818 208 V HN 0.302 nan 8.190 nan 0.000 0.451 209 K N 1.502 121.874 120.400 -0.048 0.000 2.001 209 K HA -0.124 4.189 4.320 -0.010 0.000 0.214 209 K C 1.900 178.494 176.600 -0.010 0.000 1.050 209 K CA 2.342 58.613 56.287 -0.026 0.000 0.934 209 K CB -1.186 31.301 32.500 -0.023 0.000 0.718 209 K HN 0.440 nan 8.250 nan 0.000 0.443 210 G N 0.559 109.370 108.800 0.019 0.000 2.598 210 G HA2 -0.051 3.903 3.960 -0.010 0.000 0.215 210 G HA3 -0.051 3.903 3.960 -0.010 0.000 0.215 210 G C 0.357 175.250 174.900 -0.013 0.000 1.131 210 G CA -0.226 44.892 45.100 0.030 0.000 0.785 210 G HN 0.218 nan 8.290 nan 0.000 0.539 211 L N 1.479 122.678 121.223 -0.040 0.000 2.506 211 L HA 0.309 4.642 4.340 -0.010 0.000 0.281 211 L C 0.983 177.758 176.870 -0.157 0.000 1.228 211 L CA 0.535 55.280 54.840 -0.158 0.000 0.850 211 L CB 0.300 42.294 42.059 -0.110 0.000 1.110 211 L HN 0.090 nan 8.230 nan 0.000 0.496 212 G N 3.011 111.671 108.800 -0.233 0.000 2.400 212 G HA2 0.328 4.282 3.960 -0.010 0.000 0.301 212 G HA3 0.328 4.282 3.960 -0.010 0.000 0.301 212 G C 0.644 175.479 174.900 -0.108 0.000 1.154 212 G CA -0.467 44.546 45.100 -0.146 0.000 0.852 212 G HN 0.716 nan 8.290 nan 0.000 0.511 213 K N 1.429 121.790 120.400 -0.065 0.000 2.074 213 K HA -0.087 4.226 4.320 -0.010 0.000 0.209 213 K C 2.391 178.968 176.600 -0.040 0.000 1.048 213 K CA 1.929 58.189 56.287 -0.045 0.000 0.926 213 K CB -0.145 32.338 32.500 -0.029 0.000 0.713 213 K HN 0.478 nan 8.250 nan 0.000 0.444 214 A N 0.492 123.289 122.820 -0.039 0.000 2.308 214 A HA 0.083 4.397 4.320 -0.010 0.000 0.217 214 A C -0.394 177.173 177.584 -0.029 0.000 1.216 214 A CA -0.280 51.742 52.037 -0.025 0.000 0.864 214 A CB -0.038 18.954 19.000 -0.014 0.000 0.902 214 A HN 0.091 nan 8.150 nan 0.000 0.499 215 D N 1.596 121.956 120.400 -0.066 0.000 2.443 215 D HA 0.161 4.795 4.640 -0.010 0.000 0.239 215 D C -0.092 176.194 176.300 -0.023 0.000 1.136 215 D CA 0.565 54.520 54.000 -0.076 0.000 0.879 215 D CB 0.533 41.188 40.800 -0.242 0.000 1.195 215 D HN 0.368 nan 8.370 nan 0.000 0.443 216 E N 0.902 121.127 120.200 0.041 0.000 2.044 216 E HA 0.267 4.611 4.350 -0.010 0.000 0.282 216 E C -0.683 175.986 176.600 0.114 0.000 1.031 216 E CA -0.492 55.952 56.400 0.073 0.000 0.824 216 E CB 1.110 30.867 29.700 0.095 0.000 1.076 216 E HN 0.108 nan 8.360 nan 0.000 0.395 217 V N 3.418 123.375 119.914 0.071 0.000 2.472 217 V HA 0.230 4.343 4.120 -0.010 0.000 0.290 217 V C 0.355 176.484 176.094 0.058 0.000 1.037 217 V CA -0.507 61.844 62.300 0.084 0.000 0.908 217 V CB 1.824 33.683 31.823 0.059 0.000 0.985 217 V HN 0.614 nan 8.190 nan 0.000 0.454 218 T N 6.159 120.750 114.554 0.061 0.000 2.867 218 T HA 0.713 5.056 4.350 -0.010 0.000 0.282 218 T C -0.385 174.299 174.700 -0.028 0.000 1.000 218 T CA -0.140 61.977 62.100 0.027 0.000 1.042 218 T CB 0.898 69.817 68.868 0.085 0.000 0.973 218 T HN 0.408 nan 8.240 nan 0.000 0.465 219 I N 2.803 123.333 120.570 -0.067 0.000 2.533 219 I HA 0.453 4.617 4.170 -0.010 0.000 0.290 219 I C -0.335 175.732 176.117 -0.084 0.000 1.056 219 I CA -0.833 60.412 61.300 -0.091 0.000 1.057 219 I CB 2.101 40.058 38.000 -0.071 0.000 1.240 219 I HN 0.303 nan 8.210 nan 0.000 0.423 220 K N 6.658 126.925 120.400 -0.222 0.000 2.371 220 K HA 0.776 5.090 4.320 -0.010 0.000 0.251 220 K C -1.316 175.027 176.600 -0.428 0.000 0.934 220 K CA -0.639 55.427 56.287 -0.369 0.000 0.798 220 K CB 2.853 34.919 32.500 -0.723 0.000 1.204 220 K HN 0.537 nan 8.250 nan 0.000 0.427 221 F N -1.775 118.006 119.950 -0.282 0.000 2.817 221 F HA 0.737 5.258 4.527 -0.010 0.000 0.317 221 F C -0.784 175.213 175.800 0.328 0.000 1.168 221 F CA -1.024 57.024 58.000 0.079 0.000 0.911 221 F CB 1.105 40.165 39.000 0.100 0.000 1.337 221 F HN 0.553 nan 8.300 nan 0.000 0.464 222 G N 0.065 109.074 108.800 0.347 0.000 2.798 222 G HA2 0.358 4.311 3.960 -0.010 0.000 0.286 222 G HA3 0.358 4.311 3.960 -0.010 0.000 0.286 222 G C -1.807 173.200 174.900 0.179 0.000 1.389 222 G CA -1.356 43.810 45.100 0.111 0.000 0.894 222 G HN 0.703 nan 8.290 nan 0.000 0.488 223 N N 1.517 120.270 118.700 0.089 0.000 2.434 223 N HA 0.065 4.799 4.740 -0.010 0.000 0.268 223 N C 0.074 175.642 175.510 0.097 0.000 1.256 223 N CA 0.579 53.691 53.050 0.103 0.000 0.914 223 N CB 0.487 39.006 38.487 0.053 0.000 1.088 223 N HN 0.730 nan 8.380 nan 0.000 0.478 224 E N -0.170 120.084 120.200 0.090 0.000 2.403 224 E HA -0.240 4.103 4.350 -0.010 0.000 0.241 224 E C -0.329 176.301 176.600 0.051 0.000 1.201 224 E CA 0.649 57.063 56.400 0.024 0.000 0.721 224 E CB -0.651 29.053 29.700 0.005 0.000 1.245 224 E HN 0.511 nan 8.360 nan 0.000 0.392 225 M N -0.236 119.448 119.600 0.140 0.000 2.724 225 M HA 0.450 4.923 4.480 -0.010 0.000 0.310 225 M C -2.211 174.269 176.300 0.300 0.000 1.217 225 M CA -2.618 52.795 55.300 0.188 0.000 0.894 225 M CB 0.730 33.460 32.600 0.218 0.000 1.719 225 M HN -0.238 nan 8.290 nan 0.000 0.479 226 P HA 0.152 nan 4.420 nan 0.000 0.271 226 P C -0.928 176.589 177.300 0.362 0.000 1.233 226 P CA -0.270 63.029 63.100 0.331 0.000 0.789 226 P CB 0.708 32.535 31.700 0.211 0.000 0.951 227 M N 1.309 120.952 119.600 0.072 0.000 2.364 227 M HA 0.271 4.745 4.480 -0.010 0.000 0.334 227 M C -0.617 175.540 176.300 -0.239 0.000 1.107 227 M CA -0.657 54.499 55.300 -0.240 0.000 0.988 227 M CB 1.672 33.702 32.600 -0.950 0.000 1.673 227 M HN 0.317 nan 8.290 nan 0.000 0.441 228 Q N 5.336 124.920 119.800 -0.360 0.000 2.307 228 Q HA 0.502 4.836 4.340 -0.010 0.000 0.262 228 Q C -1.731 174.147 176.000 -0.204 0.000 0.961 228 Q CA -0.414 55.236 55.803 -0.254 0.000 0.882 228 Q CB 1.735 30.266 28.738 -0.345 0.000 1.264 228 Q HN 0.925 nan 8.270 nan 0.000 0.446 229 M N 4.685 124.241 119.600 -0.074 0.000 2.190 229 M HA 0.374 4.848 4.480 -0.010 0.000 0.312 229 M C -1.650 174.672 176.300 0.035 0.000 0.990 229 M CA -0.224 55.072 55.300 -0.006 0.000 0.927 229 M CB 1.295 33.918 32.600 0.039 0.000 1.571 229 M HN 0.734 nan 8.290 nan 0.000 0.427 230 E N 4.241 124.418 120.200 -0.039 0.000 2.393 230 E HA 0.649 4.993 4.350 -0.010 0.000 0.273 230 E C -2.003 174.499 176.600 -0.162 0.000 0.918 230 E CA -0.816 55.475 56.400 -0.182 0.000 0.773 230 E CB 2.051 31.563 29.700 -0.314 0.000 1.275 230 E HN 0.651 nan 8.360 nan 0.000 0.451 231 Y N -0.954 119.095 120.300 -0.418 0.000 2.571 231 Y HA 0.583 5.126 4.550 -0.010 0.000 0.341 231 Y C -1.872 173.680 175.900 -0.581 0.000 1.076 231 Y CA -1.445 56.426 58.100 -0.381 0.000 1.029 231 Y CB 0.881 39.270 38.460 -0.118 0.000 1.308 231 Y HN 0.512 nan 8.280 nan 0.000 0.461 232 Y N 2.727 123.122 120.300 0.158 0.000 2.403 232 Y HA 0.656 5.200 4.550 -0.010 0.000 0.323 232 Y C -0.184 175.781 175.900 0.109 0.000 1.226 232 Y CA -1.207 56.921 58.100 0.047 0.000 1.235 232 Y CB 1.293 39.772 38.460 0.032 0.000 1.248 232 Y HN 0.409 nan 8.280 nan 0.000 0.489 233 I N 2.940 123.606 120.570 0.161 0.000 2.410 233 I HA 0.324 4.487 4.170 -0.010 0.000 0.286 233 I C -0.147 176.046 176.117 0.127 0.000 1.009 233 I CA -1.299 60.075 61.300 0.124 0.000 1.111 233 I CB 1.382 39.385 38.000 0.004 0.000 1.262 233 I HN 0.661 nan 8.210 nan 0.000 0.443 234 R N 4.480 125.061 120.500 0.135 0.000 3.322 234 R HA -0.241 4.093 4.340 -0.010 0.000 0.253 234 R C 0.446 176.786 176.300 0.068 0.000 0.987 234 R CA 0.851 57.007 56.100 0.093 0.000 0.666 234 R CB -1.611 28.745 30.300 0.094 0.000 1.072 234 R HN 0.876 nan 8.270 nan 0.000 0.447 235 D N -1.413 119.039 120.400 0.086 0.000 3.766 235 D HA -0.290 4.344 4.640 -0.010 0.000 0.209 235 D C 1.053 177.380 176.300 0.044 0.000 1.574 235 D CA 2.411 56.434 54.000 0.039 0.000 2.260 235 D CB -0.673 40.118 40.800 -0.015 0.000 1.304 235 D HN 0.402 nan 8.370 nan 0.000 0.415 236 E N 1.363 121.590 120.200 0.044 0.000 2.216 236 E HA 0.175 4.519 4.350 -0.010 0.000 0.192 236 E C 1.186 177.831 176.600 0.076 0.000 0.988 236 E CA 0.935 57.361 56.400 0.043 0.000 0.834 236 E CB -0.204 29.507 29.700 0.018 0.000 0.772 236 E HN 0.445 nan 8.360 nan 0.000 0.479 237 G N 0.129 108.972 108.800 0.072 0.000 2.572 237 G HA2 0.368 4.322 3.960 -0.010 0.000 0.261 237 G HA3 0.368 4.322 3.960 -0.010 0.000 0.261 237 G C -0.542 174.372 174.900 0.025 0.000 1.197 237 G CA -0.397 44.717 45.100 0.022 0.000 0.870 237 G HN 0.063 nan 8.290 nan 0.000 0.548 238 R N 0.455 120.884 120.500 -0.119 0.000 2.535 238 R HA 0.409 4.742 4.340 -0.010 0.000 0.274 238 R C -2.201 173.844 176.300 -0.425 0.000 1.090 238 R CA -0.812 55.114 56.100 -0.291 0.000 0.930 238 R CB 1.680 31.877 30.300 -0.171 0.000 1.223 238 R HN 0.445 nan 8.270 nan 0.000 0.441 239 L N 2.978 123.797 121.223 -0.672 0.000 2.349 239 L HA 0.563 4.897 4.340 -0.010 0.000 0.278 239 L C -1.363 175.088 176.870 -0.698 0.000 0.996 239 L CA 0.148 54.549 54.840 -0.732 0.000 0.825 239 L CB 2.198 43.665 42.059 -0.987 0.000 1.243 239 L HN 0.624 nan 8.230 nan 0.000 0.412 240 T N 5.453 119.668 114.554 -0.565 0.000 2.824 240 T HA 0.566 4.910 4.350 -0.010 0.000 0.282 240 T C -0.774 173.679 174.700 -0.411 0.000 0.993 240 T CA -0.037 61.822 62.100 -0.402 0.000 0.967 240 T CB 0.584 69.308 68.868 -0.241 0.000 0.960 240 T HN 0.258 nan 8.240 nan 0.000 0.441 241 F N 2.293 122.162 119.950 -0.134 0.000 2.443 241 F HA 0.627 5.148 4.527 -0.010 0.000 0.335 241 F C -0.008 175.732 175.800 -0.100 0.000 1.104 241 F CA -1.032 56.906 58.000 -0.103 0.000 1.013 241 F CB 1.396 40.342 39.000 -0.089 0.000 1.136 241 F HN 0.183 nan 8.300 nan 0.000 0.470 242 L N 5.218 126.519 121.223 0.129 0.000 2.372 242 L HA 0.520 4.854 4.340 -0.010 0.000 0.274 242 L C -1.598 175.288 176.870 0.028 0.000 0.988 242 L CA -0.572 54.304 54.840 0.060 0.000 0.833 242 L CB 1.377 43.473 42.059 0.062 0.000 1.236 242 L HN 0.586 nan 8.230 nan 0.000 0.410 243 L N 4.753 125.955 121.223 -0.034 0.000 2.325 243 L HA 0.624 4.957 4.340 -0.010 0.000 0.281 243 L C 0.222 177.090 176.870 -0.004 0.000 1.004 243 L CA -0.465 54.324 54.840 -0.085 0.000 0.823 243 L CB 1.791 43.731 42.059 -0.198 0.000 1.236 243 L HN 0.764 nan 8.230 nan 0.000 0.415 244 A N 7.717 130.513 122.820 -0.039 0.000 2.498 244 A HA 0.446 4.760 4.320 -0.010 0.000 0.239 244 A C -2.325 175.291 177.584 0.053 0.000 1.068 244 A CA -0.824 51.214 52.037 0.002 0.000 0.766 244 A CB -0.335 18.623 19.000 -0.070 0.000 1.003 244 A HN 0.541 nan 8.150 nan 0.000 0.497 245 P HA 0.233 nan 4.420 nan 0.000 0.276 245 P C -0.628 176.573 177.300 -0.164 0.000 1.261 245 P CA -0.393 62.611 63.100 -0.160 0.000 0.800 245 P CB 0.713 32.295 31.700 -0.196 0.000 1.066 246 R N 0.631 120.984 120.500 -0.246 0.000 3.863 246 R HA 0.219 4.553 4.340 -0.010 0.000 0.304 246 R C 0.550 176.781 176.300 -0.115 0.000 1.485 246 R CA -0.500 55.520 56.100 -0.134 0.000 1.355 246 R CB -0.342 29.897 30.300 -0.101 0.000 1.457 246 R HN 0.365 nan 8.270 nan 0.000 0.669 247 V N 0.000 119.853 119.914 -0.101 0.000 2.409 247 V HA 0.000 4.114 4.120 -0.010 0.000 0.244 247 V CA 0.000 62.259 62.300 -0.068 0.000 1.235 247 V CB 0.000 31.794 31.823 -0.048 0.000 1.184 247 V HN 0.000 nan 8.190 nan 0.000 0.556