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 1vht_1_C DATA FIRST_RESID 0 DATA SEQUENCE SLRYIVALTG GIGSGKSTVA NAFADLGINV IDADIIARQV VEPGAPALHA DATA SEQUENCE IADHXXANMI AADGTLXXXX XXXXXXXXXX XXXWLNALLH PLIQQETQHQ DATA SEQUENCE IQQATSPYVL WVVPLLVENS LYKKANRVLV VDVSPETQLK RTMQRDDVTR DATA SEQUENCE EHVEQILAAQ ATREARLAVA DDVIDNNGAP DAIASDVARL HAHYLQLASQ DATA SEQUENCE FVSQEKPE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.627 174.600 0.045 0.000 1.055 0 S CA 0.000 58.214 58.200 0.023 0.000 1.107 0 S CB 0.000 63.216 63.200 0.026 0.000 0.593 1 L N 5.651 126.912 121.223 0.063 0.000 2.331 1 L HA 0.608 4.949 4.340 0.000 0.000 0.278 1 L C 0.081 177.117 176.870 0.276 0.000 1.106 1 L CA 0.509 55.432 54.840 0.137 0.000 0.824 1 L CB 0.375 42.506 42.059 0.120 0.000 1.142 1 L HN 0.654 nan 8.230 nan 0.000 0.443 2 R N 3.924 124.565 120.500 0.235 0.000 2.711 2 R HA 0.248 4.588 4.340 0.000 0.000 0.284 2 R C -1.354 174.996 176.300 0.084 0.000 0.968 2 R CA -0.950 55.277 56.100 0.212 0.000 0.924 2 R CB 1.500 31.842 30.300 0.071 0.000 1.162 2 R HN 0.525 nan 8.270 nan 0.000 0.465 3 Y N 2.327 122.489 120.300 -0.231 0.000 2.377 3 Y HA 0.247 4.797 4.550 0.000 0.000 0.330 3 Y C -0.172 175.565 175.900 -0.271 0.000 1.108 3 Y CA 0.104 57.832 58.100 -0.621 0.000 1.308 3 Y CB 0.519 38.530 38.460 -0.748 0.000 1.216 3 Y HN 0.414 nan 8.280 nan 0.000 0.518 4 I N 6.953 127.138 120.570 -0.642 0.000 2.382 4 I HA 0.266 4.437 4.170 0.000 0.000 0.286 4 I C -1.106 174.740 176.117 -0.452 0.000 1.002 4 I CA -0.872 60.204 61.300 -0.373 0.000 1.135 4 I CB 1.402 39.231 38.000 -0.285 0.000 1.288 4 I HN 0.251 nan 8.210 nan 0.000 0.448 5 V N 6.178 125.935 119.914 -0.262 0.000 2.333 5 V HA 0.525 4.645 4.120 0.000 0.000 0.274 5 V C 0.581 176.600 176.094 -0.124 0.000 1.028 5 V CA -0.529 61.572 62.300 -0.332 0.000 0.851 5 V CB 1.224 32.705 31.823 -0.569 0.000 1.000 5 V HN 0.817 nan 8.190 nan 0.000 0.456 6 A N 5.515 128.293 122.820 -0.070 0.000 2.327 6 A HA 0.782 5.103 4.320 0.000 0.000 0.283 6 A C -0.754 176.762 177.584 -0.113 0.000 1.127 6 A CA -0.336 51.680 52.037 -0.035 0.000 0.810 6 A CB 0.833 19.804 19.000 -0.048 0.000 1.066 6 A HN 0.795 nan 8.150 nan 0.000 0.492 7 L N 1.954 123.095 121.223 -0.137 0.000 2.341 7 L HA 0.793 5.134 4.340 0.000 0.000 0.278 7 L C 0.013 176.806 176.870 -0.128 0.000 1.005 7 L CA 0.386 55.161 54.840 -0.107 0.000 0.818 7 L CB 2.016 44.027 42.059 -0.080 0.000 1.259 7 L HN 0.793 nan 8.230 nan 0.000 0.418 8 T N 2.595 117.097 114.554 -0.087 0.000 2.812 8 T HA 0.955 5.305 4.350 0.000 0.000 0.294 8 T C -0.874 173.800 174.700 -0.043 0.000 1.159 8 T CA -0.159 61.890 62.100 -0.085 0.000 1.008 8 T CB 1.611 70.419 68.868 -0.099 0.000 1.289 8 T HN 1.105 nan 8.240 nan 0.000 0.514 9 G N -0.437 108.340 108.800 -0.039 0.000 2.377 9 G HA2 0.509 4.469 3.960 0.000 0.000 0.297 9 G HA3 0.509 4.469 3.960 0.000 0.000 0.297 9 G C -0.337 174.550 174.900 -0.021 0.000 1.547 9 G CA -0.047 45.041 45.100 -0.020 0.000 0.833 9 G HN 0.917 nan 8.290 nan 0.000 0.583 10 G N -0.909 107.882 108.800 -0.014 0.000 2.580 10 G HA2 0.526 4.486 3.960 0.000 0.000 0.278 10 G HA3 0.526 4.486 3.960 0.000 0.000 0.278 10 G C 0.451 175.346 174.900 -0.008 0.000 1.212 10 G CA -0.582 44.511 45.100 -0.013 0.000 0.939 10 G HN 1.106 nan 8.290 nan 0.000 0.513 11 I N 0.116 120.682 120.570 -0.007 0.000 2.752 11 I HA 0.257 4.428 4.170 0.000 0.000 0.289 11 I C 1.485 177.605 176.117 0.006 0.000 1.197 11 I CA 1.808 63.108 61.300 -0.000 0.000 1.432 11 I CB 0.422 38.422 38.000 0.001 0.000 1.359 11 I HN 1.034 nan 8.210 nan 0.000 0.571 12 G N 3.838 112.644 108.800 0.010 0.000 2.179 12 G HA2 -0.353 3.607 3.960 0.000 0.000 0.260 12 G HA3 -0.353 3.607 3.960 0.000 0.000 0.260 12 G C 0.897 175.804 174.900 0.012 0.000 0.977 12 G CA 0.708 45.815 45.100 0.013 0.000 0.641 12 G HN 0.912 nan 8.290 nan 0.000 0.533 13 S N -0.506 115.200 115.700 0.010 0.000 2.436 13 S HA 0.388 4.858 4.470 0.000 0.000 0.228 13 S C 2.094 176.706 174.600 0.019 0.000 1.014 13 S CA 1.398 59.606 58.200 0.012 0.000 0.950 13 S CB 0.085 63.290 63.200 0.009 0.000 0.784 13 S HN 2.386 nan 8.310 nan 0.000 0.504 14 G N 2.511 111.322 108.800 0.019 0.000 2.207 14 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 14 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 14 G C 0.516 175.437 174.900 0.035 0.000 1.053 14 G CA 0.170 45.286 45.100 0.026 0.000 0.764 14 G HN 0.625 nan 8.290 nan 0.000 0.495 15 K N -0.367 120.048 120.400 0.026 0.000 2.057 15 K HA -0.040 4.280 4.320 0.000 0.000 0.207 15 K C 2.182 178.809 176.600 0.044 0.000 1.049 15 K CA 1.718 58.023 56.287 0.030 0.000 0.931 15 K CB -0.402 32.099 32.500 0.003 0.000 0.714 15 K HN 0.250 nan 8.250 nan 0.000 0.440 16 S N 1.062 116.783 115.700 0.034 0.000 2.402 16 S HA -0.067 4.403 4.470 0.000 0.000 0.229 16 S C 1.933 176.565 174.600 0.053 0.000 1.021 16 S CA 1.547 59.772 58.200 0.041 0.000 0.974 16 S CB -0.306 62.911 63.200 0.028 0.000 0.800 16 S HN 0.417 nan 8.310 nan 0.000 0.484 17 T N 2.004 116.588 114.554 0.050 0.000 2.777 17 T HA -0.038 4.312 4.350 0.000 0.000 0.266 17 T C 1.944 176.689 174.700 0.074 0.000 1.040 17 T CA 1.141 63.271 62.100 0.049 0.000 1.141 17 T CB -0.360 68.530 68.868 0.037 0.000 0.868 17 T HN 0.196 nan 8.240 nan 0.000 0.444 18 V N 1.663 121.639 119.914 0.103 0.000 2.358 18 V HA -0.118 4.003 4.120 0.000 0.000 0.246 18 V C 2.882 179.145 176.094 0.282 0.000 1.047 18 V CA 1.557 63.965 62.300 0.178 0.000 1.035 18 V CB -1.161 30.781 31.823 0.199 0.000 0.658 18 V HN 0.516 nan 8.190 nan 0.000 0.452 19 A N 0.343 123.288 122.820 0.209 0.000 1.933 19 A HA -0.236 4.084 4.320 0.000 0.000 0.218 19 A C 2.060 179.766 177.584 0.203 0.000 1.175 19 A CA 2.017 54.185 52.037 0.218 0.000 0.628 19 A CB -0.669 18.397 19.000 0.110 0.000 0.814 19 A HN 0.571 nan 8.150 nan 0.000 0.444 20 N N 0.425 119.200 118.700 0.125 0.000 2.166 20 N HA -0.104 4.636 4.740 0.000 0.000 0.186 20 N C 1.836 177.382 175.510 0.060 0.000 1.019 20 N CA 1.445 54.542 53.050 0.078 0.000 0.856 20 N CB -0.532 37.982 38.487 0.046 0.000 0.993 20 N HN 0.478 nan 8.380 nan 0.000 0.426 21 A N 0.058 122.908 122.820 0.050 0.000 1.933 21 A HA -0.086 4.235 4.320 0.000 0.000 0.218 21 A C 1.976 179.478 177.584 -0.136 0.000 1.175 21 A CA 0.998 52.993 52.037 -0.069 0.000 0.628 21 A CB -0.828 18.092 19.000 -0.134 0.000 0.814 21 A HN 0.217 nan 8.150 nan 0.000 0.444 22 F N -0.013 119.944 119.950 0.011 0.000 2.206 22 F HA -0.001 4.526 4.527 0.000 0.000 0.298 22 F C 2.751 178.521 175.800 -0.049 0.000 1.090 22 F CA 0.878 58.880 58.000 0.003 0.000 1.323 22 F CB -0.340 38.726 39.000 0.111 0.000 1.028 22 F HN 0.253 nan 8.300 nan 0.000 0.492 23 A N 0.011 122.916 122.820 0.142 0.000 1.933 23 A HA -0.201 4.120 4.320 0.000 0.000 0.218 23 A C 1.820 179.405 177.584 0.001 0.000 1.175 23 A CA 2.029 54.100 52.037 0.057 0.000 0.628 23 A CB -0.776 18.255 19.000 0.052 0.000 0.814 23 A HN 0.257 nan 8.150 nan 0.000 0.444 24 D N -0.236 120.152 120.400 -0.020 0.000 2.309 24 D HA -0.062 4.578 4.640 0.000 0.000 0.212 24 D C 1.357 177.607 176.300 -0.083 0.000 0.968 24 D CA 0.763 54.733 54.000 -0.049 0.000 0.882 24 D CB -0.190 40.576 40.800 -0.057 0.000 0.918 24 D HN 0.468 nan 8.370 nan 0.000 0.503 25 L N -0.860 120.283 121.223 -0.134 0.000 2.611 25 L HA 0.231 4.571 4.340 0.000 0.000 0.229 25 L C 1.416 178.215 176.870 -0.117 0.000 1.137 25 L CA 0.199 54.910 54.840 -0.214 0.000 0.901 25 L CB 0.194 41.922 42.059 -0.551 0.000 1.098 25 L HN 0.109 nan 8.230 nan 0.000 0.456 26 G N -0.046 108.719 108.800 -0.058 0.000 2.176 26 G HA2 -0.213 3.747 3.960 0.000 0.000 0.232 26 G HA3 -0.213 3.747 3.960 0.000 0.000 0.232 26 G C 0.230 175.105 174.900 -0.041 0.000 0.986 26 G CA -0.550 44.533 45.100 -0.029 0.000 0.643 26 G HN 0.104 nan 8.290 nan 0.000 0.522 27 I N 1.414 121.953 120.570 -0.052 0.000 2.474 27 I HA 0.198 4.368 4.170 0.000 0.000 0.287 27 I C 0.579 176.664 176.117 -0.054 0.000 1.048 27 I CA -0.798 60.438 61.300 -0.107 0.000 1.383 27 I CB 0.467 38.406 38.000 -0.103 0.000 1.412 27 I HN 0.119 nan 8.210 nan 0.000 0.531 28 N N 4.476 123.131 118.700 -0.074 0.000 2.430 28 N HA 0.244 4.985 4.740 0.000 0.000 0.265 28 N C -0.651 174.851 175.510 -0.014 0.000 1.100 28 N CA -0.231 52.797 53.050 -0.037 0.000 0.961 28 N CB 1.138 39.599 38.487 -0.044 0.000 1.075 28 N HN 0.289 nan 8.380 nan 0.000 0.478 29 V N 4.053 123.975 119.914 0.014 0.000 2.407 29 V HA 0.327 4.447 4.120 0.000 0.000 0.278 29 V C 0.166 176.292 176.094 0.053 0.000 1.037 29 V CA -0.528 61.797 62.300 0.042 0.000 0.900 29 V CB 0.654 32.509 31.823 0.053 0.000 0.983 29 V HN 0.540 nan 8.190 nan 0.000 0.459 30 I N 4.468 125.096 120.570 0.096 0.000 2.355 30 I HA 0.359 4.529 4.170 0.000 0.000 0.288 30 I C -0.217 176.027 176.117 0.212 0.000 0.999 30 I CA -0.040 61.337 61.300 0.129 0.000 1.163 30 I CB 1.423 39.480 38.000 0.096 0.000 1.316 30 I HN 0.522 nan 8.210 nan 0.000 0.454 31 D N 5.169 125.653 120.400 0.141 0.000 2.233 31 D HA 0.384 5.024 4.640 0.000 0.000 0.240 31 D C 0.795 177.163 176.300 0.113 0.000 1.074 31 D CA -0.282 53.779 54.000 0.102 0.000 0.838 31 D CB 2.210 43.043 40.800 0.055 0.000 1.124 31 D HN 0.599 nan 8.370 nan 0.000 0.475 32 A N 4.188 127.054 122.820 0.077 0.000 1.933 32 A HA -0.190 4.130 4.320 0.000 0.000 0.218 32 A C 1.597 179.211 177.584 0.049 0.000 1.175 32 A CA 1.362 53.451 52.037 0.086 0.000 0.628 32 A CB -0.119 18.868 19.000 -0.021 0.000 0.814 32 A HN 0.597 nan 8.150 nan 0.000 0.444 33 D N -0.043 120.368 120.400 0.019 0.000 2.144 33 D HA -0.084 4.556 4.640 0.000 0.000 0.200 33 D C 1.869 178.187 176.300 0.029 0.000 0.978 33 D CA 1.058 55.069 54.000 0.017 0.000 0.833 33 D CB -0.316 40.487 40.800 0.006 0.000 0.961 33 D HN 0.538 nan 8.370 nan 0.000 0.470 34 I N 0.772 121.364 120.570 0.036 0.000 2.179 34 I HA -0.224 3.947 4.170 0.000 0.000 0.242 34 I C 2.418 178.561 176.117 0.044 0.000 1.088 34 I CA 0.753 62.076 61.300 0.038 0.000 1.357 34 I CB -0.150 37.874 38.000 0.040 0.000 1.051 34 I HN -0.054 nan 8.210 nan 0.000 0.409 35 I N 0.832 121.437 120.570 0.059 0.000 2.208 35 I HA -0.306 3.865 4.170 0.000 0.000 0.245 35 I C 2.809 178.954 176.117 0.047 0.000 1.097 35 I CA 1.371 62.707 61.300 0.060 0.000 1.363 35 I CB -0.507 37.545 38.000 0.086 0.000 1.051 35 I HN 0.205 nan 8.210 nan 0.000 0.413 36 A N 0.566 123.412 122.820 0.044 0.000 1.902 36 A HA -0.186 4.134 4.320 0.000 0.000 0.217 36 A C 2.533 180.132 177.584 0.025 0.000 1.181 36 A CA 1.711 53.766 52.037 0.031 0.000 0.623 36 A CB -0.584 18.432 19.000 0.026 0.000 0.818 36 A HN 0.289 nan 8.150 nan 0.000 0.443 37 R N -1.610 118.905 120.500 0.026 0.000 2.092 37 R HA -0.009 4.332 4.340 0.000 0.000 0.231 37 R C 3.023 179.337 176.300 0.024 0.000 1.119 37 R CA 1.874 57.988 56.100 0.024 0.000 0.970 37 R CB -1.660 28.653 30.300 0.023 0.000 0.864 37 R HN 0.942 nan 8.270 nan 0.000 0.440 38 Q N 0.668 120.484 119.800 0.027 0.000 2.061 38 Q HA -0.126 4.214 4.340 0.000 0.000 0.204 38 Q C 2.472 178.485 176.000 0.021 0.000 0.984 38 Q CA 2.234 58.052 55.803 0.026 0.000 0.846 38 Q CB -1.386 27.372 28.738 0.033 0.000 0.902 38 Q HN 0.635 nan 8.270 nan 0.000 0.421 39 V N -1.014 118.912 119.914 0.019 0.000 2.867 39 V HA -0.058 4.062 4.120 0.000 0.000 0.260 39 V C 1.911 178.012 176.094 0.011 0.000 1.099 39 V CA 1.723 64.029 62.300 0.011 0.000 1.122 39 V CB -0.757 31.069 31.823 0.004 0.000 0.708 39 V HN 0.961 nan 8.190 nan 0.000 0.490 40 V N -0.722 119.202 119.914 0.017 0.000 3.070 40 V HA 0.428 4.548 4.120 0.000 0.000 0.345 40 V C 0.615 176.722 176.094 0.023 0.000 1.403 40 V CA -0.173 62.140 62.300 0.022 0.000 1.155 40 V CB -0.702 31.137 31.823 0.025 0.000 1.140 40 V HN 0.768 nan 8.190 nan 0.000 0.505 41 E N 1.155 121.367 120.200 0.020 0.000 2.369 41 E HA 0.422 4.773 4.350 0.000 0.000 0.255 41 E C -2.590 174.022 176.600 0.019 0.000 1.172 41 E CA -2.246 54.166 56.400 0.020 0.000 0.932 41 E CB -0.055 29.656 29.700 0.019 0.000 1.040 41 E HN 0.224 nan 8.360 nan 0.000 0.454 42 P HA 0.001 nan 4.420 nan 0.000 0.260 42 P C 0.529 177.839 177.300 0.016 0.000 1.185 42 P CA 1.520 64.631 63.100 0.018 0.000 0.763 42 P CB 0.359 32.068 31.700 0.016 0.000 0.776 43 G N 2.255 111.066 108.800 0.017 0.000 2.217 43 G HA2 -0.191 3.769 3.960 0.000 0.000 0.246 43 G HA3 -0.191 3.769 3.960 0.000 0.000 0.246 43 G C 0.451 175.359 174.900 0.013 0.000 0.990 43 G CA -0.027 45.081 45.100 0.014 0.000 0.627 43 G HN 0.849 nan 8.290 nan 0.000 0.522 44 A N 1.214 124.043 122.820 0.015 0.000 2.498 44 A HA 0.608 4.928 4.320 0.000 0.000 0.239 44 A C 0.164 177.756 177.584 0.013 0.000 1.068 44 A CA 0.106 52.150 52.037 0.011 0.000 0.766 44 A CB 0.477 19.485 19.000 0.013 0.000 1.003 44 A HN 0.172 nan 8.150 nan 0.000 0.497 45 P HA -0.170 nan 4.420 nan 0.000 0.217 45 P C 1.572 178.879 177.300 0.012 0.000 1.150 45 P CA 1.987 65.090 63.100 0.006 0.000 0.832 45 P CB -0.033 31.662 31.700 -0.008 0.000 0.787 46 A N 0.811 123.633 122.820 0.004 0.000 1.859 46 A HA -0.187 4.133 4.320 0.000 0.000 0.217 46 A C 2.839 180.449 177.584 0.044 0.000 1.198 46 A CA 3.286 55.324 52.037 0.002 0.000 0.629 46 A CB -1.858 17.135 19.000 -0.010 0.000 0.830 46 A HN 0.190 nan 8.150 nan 0.000 0.446 47 L N -0.813 120.439 121.223 0.048 0.000 2.079 47 L HA -0.063 4.278 4.340 0.000 0.000 0.210 47 L C 2.835 179.751 176.870 0.077 0.000 1.081 47 L CA 3.560 58.441 54.840 0.068 0.000 0.752 47 L CB -2.812 39.276 42.059 0.049 0.000 0.896 47 L HN 0.984 nan 8.230 nan 0.000 0.433 48 H N -1.539 117.567 119.070 0.059 0.000 2.319 48 H HA 0.028 4.585 4.556 0.000 0.000 0.297 48 H C 2.735 178.116 175.328 0.090 0.000 1.097 48 H CA 3.143 59.227 56.048 0.059 0.000 1.285 48 H CB -0.897 28.890 29.762 0.043 0.000 1.368 48 H HN 0.985 nan 8.280 nan 0.000 0.495 49 A N 0.642 123.529 122.820 0.112 0.000 1.933 49 A HA 0.149 4.469 4.320 0.000 0.000 0.218 49 A C 2.984 180.731 177.584 0.272 0.000 1.175 49 A CA 2.978 55.125 52.037 0.183 0.000 0.628 49 A CB -1.282 17.826 19.000 0.180 0.000 0.814 49 A HN 1.343 nan 8.150 nan 0.000 0.444 50 I N -0.713 120.011 120.570 0.256 0.000 2.163 50 I HA 0.023 4.194 4.170 0.000 0.000 0.243 50 I C 2.864 179.075 176.117 0.157 0.000 1.085 50 I CA 2.596 64.055 61.300 0.265 0.000 1.347 50 I CB -1.882 36.239 38.000 0.203 0.000 1.044 50 I HN 0.579 nan 8.210 nan 0.000 0.408 51 A N 0.620 123.506 122.820 0.109 0.000 1.902 51 A HA -0.119 4.201 4.320 0.000 0.000 0.217 51 A C 2.249 179.865 177.584 0.053 0.000 1.181 51 A CA 2.482 54.557 52.037 0.063 0.000 0.623 51 A CB -1.699 17.330 19.000 0.049 0.000 0.818 51 A HN 0.952 nan 8.150 nan 0.000 0.443 52 D N -1.321 119.126 120.400 0.080 0.000 2.178 52 D HA -0.075 4.565 4.640 0.000 0.000 0.201 52 D C 1.315 177.646 176.300 0.051 0.000 0.980 52 D CA 1.432 55.472 54.000 0.066 0.000 0.842 52 D CB -0.496 40.360 40.800 0.093 0.000 0.948 52 D HN 0.789 nan 8.370 nan 0.000 0.472 57 N N -0.428 118.268 118.700 -0.007 0.000 2.398 57 N HA 0.243 4.984 4.740 0.000 0.000 0.188 57 N C 1.420 176.932 175.510 0.004 0.000 1.122 57 N CA 1.207 54.255 53.050 -0.003 0.000 0.866 57 N CB -0.358 38.123 38.487 -0.010 0.000 0.970 57 N HN 0.348 nan 8.380 nan 0.000 0.462 58 M N 0.722 120.328 119.600 0.010 0.000 2.419 58 M HA 0.354 4.834 4.480 0.000 0.000 0.264 58 M C 1.068 177.383 176.300 0.025 0.000 1.082 58 M CA 0.279 55.591 55.300 0.021 0.000 1.119 58 M CB -0.032 32.588 32.600 0.033 0.000 1.398 58 M HN 0.420 nan 8.290 nan 0.000 0.453 59 I N 0.382 120.967 120.570 0.024 0.000 2.301 59 I HA 0.740 4.910 4.170 0.000 0.000 0.292 59 I C 0.791 176.919 176.117 0.017 0.000 1.046 59 I CA -0.703 60.612 61.300 0.024 0.000 1.282 59 I CB -0.864 37.152 38.000 0.026 0.000 1.409 59 I HN 0.384 nan 8.210 nan 0.000 0.484 60 A N 4.319 127.149 122.820 0.017 0.000 2.307 60 A HA 0.594 4.914 4.320 0.000 0.000 0.271 60 A C 2.000 179.591 177.584 0.012 0.000 1.188 60 A CA 0.699 52.744 52.037 0.013 0.000 0.810 60 A CB -0.331 18.677 19.000 0.013 0.000 1.123 60 A HN 2.309 nan 8.150 nan 0.000 0.509 61 A N -1.347 121.479 122.820 0.010 0.000 1.929 61 A HA 0.191 4.511 4.320 0.000 0.000 0.216 61 A C 1.940 179.530 177.584 0.009 0.000 1.176 61 A CA 2.041 54.084 52.037 0.009 0.000 0.628 61 A CB -1.581 17.423 19.000 0.007 0.000 0.816 61 A HN 1.117 nan 8.150 nan 0.000 0.444 62 D N -2.067 118.339 120.400 0.010 0.000 2.178 62 D HA 0.217 4.858 4.640 0.000 0.000 0.201 62 D C 1.772 178.079 176.300 0.012 0.000 0.980 62 D CA 2.085 56.092 54.000 0.010 0.000 0.842 62 D CB -0.581 40.225 40.800 0.011 0.000 0.948 62 D HN 1.502 nan 8.370 nan 0.000 0.472 63 G N -1.627 107.181 108.800 0.013 0.000 2.296 63 G HA2 0.016 3.976 3.960 0.000 0.000 0.188 63 G HA3 0.016 3.976 3.960 0.000 0.000 0.188 63 G C 0.862 175.773 174.900 0.018 0.000 1.000 63 G CA 0.869 45.978 45.100 0.015 0.000 0.672 63 G HN 1.327 nan 8.290 nan 0.000 0.483 64 T N -0.306 114.259 114.554 0.018 0.000 2.754 64 T HA 0.690 5.040 4.350 0.000 0.000 0.286 64 T C 0.903 175.617 174.700 0.024 0.000 0.997 64 T CA 0.126 62.238 62.100 0.021 0.000 0.982 64 T CB 1.975 70.854 68.868 0.019 0.000 1.027 64 T HN 1.102 nan 8.240 nan 0.000 0.529 84 L N 2.848 124.186 121.223 0.192 0.000 2.131 84 L HA 0.032 4.372 4.340 0.000 0.000 0.210 84 L C 1.988 178.769 176.870 -0.149 0.000 1.092 84 L CA 3.187 58.061 54.840 0.057 0.000 0.759 84 L CB -1.302 40.857 42.059 0.168 0.000 0.903 84 L HN 0.279 nan 8.230 nan 0.000 0.435 85 N N -0.854 117.772 118.700 -0.124 0.000 2.376 85 N HA 0.070 4.811 4.740 0.000 0.000 0.177 85 N C 1.886 177.278 175.510 -0.195 0.000 1.024 85 N CA 1.015 53.990 53.050 -0.124 0.000 0.893 85 N CB -0.636 37.812 38.487 -0.065 0.000 0.980 85 N HN 0.533 nan 8.380 nan 0.000 0.439 86 A N -0.195 122.447 122.820 -0.296 0.000 2.014 86 A HA 0.251 4.571 4.320 0.000 0.000 0.218 86 A C 2.267 179.623 177.584 -0.380 0.000 1.163 86 A CA 1.223 53.069 52.037 -0.318 0.000 0.652 86 A CB -0.276 18.504 19.000 -0.366 0.000 0.808 86 A HN 0.490 nan 8.150 nan 0.000 0.449 87 L N -0.870 120.034 121.223 -0.532 0.000 2.127 87 L HA 0.132 4.472 4.340 0.000 0.000 0.203 87 L C 2.157 178.872 176.870 -0.259 0.000 1.080 87 L CA 1.225 55.778 54.840 -0.478 0.000 0.768 87 L CB -0.148 41.477 42.059 -0.723 0.000 0.924 87 L HN 0.347 nan 8.230 nan 0.000 0.444 88 L N -2.005 119.095 121.223 -0.205 0.000 2.209 88 L HA -0.143 4.197 4.340 0.000 0.000 0.207 88 L C 2.657 179.475 176.870 -0.086 0.000 1.094 88 L CA 0.839 55.611 54.840 -0.113 0.000 0.790 88 L CB -0.939 41.075 42.059 -0.074 0.000 0.932 88 L HN 0.314 nan 8.230 nan 0.000 0.447 89 H N 0.505 119.519 119.070 -0.094 0.000 2.253 89 H HA -0.092 4.464 4.556 0.000 0.000 0.296 89 H C -0.254 175.037 175.328 -0.062 0.000 1.074 89 H CA 2.218 58.226 56.048 -0.067 0.000 1.263 89 H CB -1.298 28.422 29.762 -0.069 0.000 1.363 89 H HN 0.232 nan 8.280 nan 0.000 0.489 90 P HA -0.150 nan 4.420 nan 0.000 0.216 90 P C 1.945 179.210 177.300 -0.059 0.000 1.157 90 P CA 1.765 64.823 63.100 -0.070 0.000 0.880 90 P CB -0.358 31.291 31.700 -0.085 0.000 0.791 91 L N -1.647 119.538 121.223 -0.062 0.000 2.056 91 L HA -0.141 4.199 4.340 0.000 0.000 0.207 91 L C 2.584 179.438 176.870 -0.027 0.000 1.078 91 L CA 1.387 56.199 54.840 -0.047 0.000 0.749 91 L CB -0.867 41.161 42.059 -0.050 0.000 0.901 91 L HN -0.082 nan 8.230 nan 0.000 0.433 92 I N -0.777 119.781 120.570 -0.020 0.000 2.315 92 I HA -0.260 3.911 4.170 0.000 0.000 0.248 92 I C 2.835 178.955 176.117 0.005 0.000 1.117 92 I CA 1.060 62.364 61.300 0.006 0.000 1.404 92 I CB -0.224 37.787 38.000 0.018 0.000 1.071 92 I HN 0.367 nan 8.210 nan 0.000 0.419 93 Q N 0.271 120.062 119.800 -0.015 0.000 2.046 93 Q HA -0.279 4.061 4.340 0.000 0.000 0.200 93 Q C 2.170 178.142 176.000 -0.047 0.000 0.975 93 Q CA 1.761 57.543 55.803 -0.036 0.000 0.836 93 Q CB -0.175 28.537 28.738 -0.044 0.000 0.896 93 Q HN 0.558 nan 8.270 nan 0.000 0.428 94 Q N 0.346 120.124 119.800 -0.036 0.000 2.061 94 Q HA -0.233 4.108 4.340 0.000 0.000 0.204 94 Q C 1.820 177.821 176.000 0.001 0.000 0.984 94 Q CA 1.811 57.597 55.803 -0.028 0.000 0.846 94 Q CB 0.021 28.736 28.738 -0.039 0.000 0.902 94 Q HN 0.150 nan 8.270 nan 0.000 0.421 95 E N -0.428 119.777 120.200 0.009 0.000 2.106 95 E HA -0.120 4.230 4.350 0.000 0.000 0.192 95 E C 1.772 178.394 176.600 0.036 0.000 0.984 95 E CA 1.945 58.376 56.400 0.052 0.000 0.806 95 E CB -0.325 29.401 29.700 0.044 0.000 0.750 95 E HN 0.379 nan 8.360 nan 0.000 0.458 96 T N 1.067 115.613 114.554 -0.013 0.000 2.708 96 T HA -0.149 4.201 4.350 0.000 0.000 0.266 96 T C 1.647 176.261 174.700 -0.143 0.000 1.037 96 T CA 1.383 63.429 62.100 -0.089 0.000 1.146 96 T CB -0.202 68.579 68.868 -0.145 0.000 0.865 96 T HN 0.159 nan 8.240 nan 0.000 0.435 97 Q N 0.444 120.175 119.800 -0.115 0.000 2.084 97 Q HA -0.118 4.223 4.340 0.000 0.000 0.202 97 Q C 2.135 178.116 176.000 -0.031 0.000 0.978 97 Q CA 1.330 57.073 55.803 -0.101 0.000 0.844 97 Q CB -0.650 28.045 28.738 -0.073 0.000 0.898 97 Q HN 0.727 nan 8.270 nan 0.000 0.426 98 H N 0.622 119.648 119.070 -0.075 0.000 2.387 98 H HA -0.069 4.488 4.556 0.000 0.000 0.299 98 H C 1.649 176.948 175.328 -0.048 0.000 1.090 98 H CA 1.299 57.316 56.048 -0.052 0.000 1.332 98 H CB 0.508 30.247 29.762 -0.038 0.000 1.386 98 H HN 0.329 nan 8.280 nan 0.000 0.516 99 Q N 0.105 119.806 119.800 -0.165 0.000 2.172 99 Q HA -0.066 4.274 4.340 0.000 0.000 0.200 99 Q C 2.587 178.486 176.000 -0.168 0.000 0.964 99 Q CA 1.060 56.743 55.803 -0.200 0.000 0.855 99 Q CB 0.266 28.951 28.738 -0.089 0.000 0.918 99 Q HN 0.554 nan 8.270 nan 0.000 0.444 100 I N 0.758 121.237 120.570 -0.151 0.000 2.315 100 I HA -0.258 3.913 4.170 0.000 0.000 0.248 100 I C 2.289 178.342 176.117 -0.106 0.000 1.117 100 I CA 0.894 62.112 61.300 -0.136 0.000 1.404 100 I CB -0.168 37.726 38.000 -0.176 0.000 1.071 100 I HN 0.191 nan 8.210 nan 0.000 0.419 101 Q N 0.332 120.066 119.800 -0.110 0.000 2.230 101 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 101 Q C 2.053 177.990 176.000 -0.105 0.000 0.963 101 Q CA 0.990 56.745 55.803 -0.080 0.000 0.866 101 Q CB -0.174 28.539 28.738 -0.042 0.000 0.931 101 Q HN 0.552 nan 8.270 nan 0.000 0.452 102 Q N -0.110 119.577 119.800 -0.187 0.000 2.435 102 Q HA 0.114 4.454 4.340 0.000 0.000 0.207 102 Q C 0.281 176.219 176.000 -0.105 0.000 0.956 102 Q CA 0.168 55.864 55.803 -0.178 0.000 0.917 102 Q CB 0.097 28.661 28.738 -0.290 0.000 0.997 102 Q HN 0.184 nan 8.270 nan 0.000 0.497 103 A N 1.082 123.848 122.820 -0.090 0.000 2.425 103 A HA 0.213 4.533 4.320 0.000 0.000 0.249 103 A C 1.075 178.637 177.584 -0.037 0.000 1.084 103 A CA 0.382 52.383 52.037 -0.060 0.000 0.781 103 A CB 0.280 19.246 19.000 -0.057 0.000 1.019 103 A HN 0.294 nan 8.150 nan 0.000 0.490 104 T N -1.240 113.297 114.554 -0.029 0.000 3.040 104 T HA 0.247 4.597 4.350 0.000 0.000 0.266 104 T C 0.677 175.372 174.700 -0.008 0.000 1.005 104 T CA 0.415 62.508 62.100 -0.013 0.000 0.906 104 T CB -0.660 68.201 68.868 -0.011 0.000 1.082 104 T HN 0.914 nan 8.240 nan 0.000 0.531 105 S N 1.919 117.602 115.700 -0.027 0.000 2.632 105 S HA 0.419 4.889 4.470 0.000 0.000 0.267 105 S C -1.683 172.909 174.600 -0.014 0.000 1.276 105 S CA -1.081 57.093 58.200 -0.043 0.000 0.998 105 S CB 0.888 64.020 63.200 -0.113 0.000 0.953 105 S HN -0.013 nan 8.310 nan 0.000 0.547 106 P HA 0.097 nan 4.420 nan 0.000 0.220 106 P C -0.304 177.115 177.300 0.198 0.000 1.148 106 P CA 1.120 64.284 63.100 0.106 0.000 0.803 106 P CB -0.268 31.521 31.700 0.148 0.000 0.782 107 Y N -2.963 117.393 120.300 0.093 0.000 2.597 107 Y HA 0.592 5.143 4.550 0.001 0.000 0.340 107 Y C -0.955 174.980 175.900 0.057 0.000 1.097 107 Y CA -2.232 55.919 58.100 0.084 0.000 1.037 107 Y CB 0.755 39.287 38.460 0.120 0.000 1.305 107 Y HN -0.232 nan 8.280 nan 0.000 0.463 108 V N 0.954 120.940 119.914 0.121 0.000 2.769 108 V HA 0.765 4.885 4.120 0.000 0.000 0.312 108 V C -1.329 174.821 176.094 0.093 0.000 1.058 108 V CA -1.016 61.293 62.300 0.016 0.000 0.952 108 V CB 1.713 33.525 31.823 -0.018 0.000 1.019 108 V HN 0.904 nan 8.190 nan 0.000 0.445 109 L N 4.431 125.682 121.223 0.048 0.000 2.295 109 L HA 0.582 4.922 4.340 0.000 0.000 0.281 109 L C -1.129 175.813 176.870 0.121 0.000 1.018 109 L CA -0.291 54.574 54.840 0.041 0.000 0.841 109 L CB 1.077 43.112 42.059 -0.040 0.000 1.218 109 L HN 0.943 nan 8.230 nan 0.000 0.424 110 W N 7.003 128.248 121.300 -0.092 0.000 2.311 110 W HA 0.506 5.166 4.660 0.000 0.000 0.317 110 W C -1.046 175.436 176.519 -0.063 0.000 1.065 110 W CA -1.071 56.230 57.345 -0.073 0.000 1.364 110 W CB 0.905 30.313 29.460 -0.087 0.000 1.233 110 W HN 0.241 nan 8.180 nan 0.000 0.409 111 V N 8.044 127.925 119.914 -0.056 0.000 2.408 111 V HA 0.231 4.352 4.120 0.000 0.000 0.267 111 V C -0.160 175.730 176.094 -0.340 0.000 1.047 111 V CA -0.670 61.527 62.300 -0.172 0.000 0.937 111 V CB 0.678 32.467 31.823 -0.057 0.000 0.999 111 V HN 0.227 nan 8.190 nan 0.000 0.472 112 V N 7.661 127.309 119.914 -0.444 0.000 2.385 112 V HA 0.245 4.366 4.120 0.000 0.000 0.277 112 V C -1.695 174.234 176.094 -0.275 0.000 1.012 112 V CA -1.199 60.815 62.300 -0.478 0.000 0.832 112 V CB 1.466 32.767 31.823 -0.869 0.000 1.028 112 V HN 0.616 nan 8.190 nan 0.000 0.436 113 P HA -0.109 nan 4.420 nan 0.000 0.216 113 P C 0.992 178.232 177.300 -0.101 0.000 1.153 113 P CA 1.369 64.404 63.100 -0.109 0.000 0.858 113 P CB 0.241 31.897 31.700 -0.073 0.000 0.789 114 L N -1.513 119.643 121.223 -0.113 0.000 2.851 114 L HA 0.145 4.485 4.340 0.000 0.000 0.237 114 L C 1.656 178.467 176.870 -0.099 0.000 1.257 114 L CA -0.326 54.464 54.840 -0.084 0.000 1.061 114 L CB -0.460 41.559 42.059 -0.067 0.000 1.372 114 L HN -0.051 nan 8.230 nan 0.000 0.493 115 L N -0.172 120.970 121.223 -0.134 0.000 2.042 115 L HA -0.189 4.151 4.340 0.000 0.000 0.210 115 L C 2.216 179.116 176.870 0.051 0.000 1.076 115 L CA 1.892 56.659 54.840 -0.122 0.000 0.749 115 L CB -0.072 41.907 42.059 -0.135 0.000 0.893 115 L HN 0.129 nan 8.230 nan 0.000 0.432 116 V N -0.942 119.023 119.914 0.085 0.000 2.346 116 V HA -0.177 3.943 4.120 0.000 0.000 0.244 116 V C 2.413 178.586 176.094 0.133 0.000 1.037 116 V CA 1.487 63.906 62.300 0.198 0.000 1.029 116 V CB -0.493 31.377 31.823 0.077 0.000 0.663 116 V HN 0.390 nan 8.190 nan 0.000 0.454 117 E N 0.941 121.166 120.200 0.041 0.000 2.118 117 E HA -0.173 4.178 4.350 0.000 0.000 0.195 117 E C 1.597 178.195 176.600 -0.003 0.000 0.992 117 E CA 1.385 57.795 56.400 0.016 0.000 0.804 117 E CB -0.236 29.459 29.700 -0.007 0.000 0.741 117 E HN 0.500 nan 8.360 nan 0.000 0.458 118 N N -0.429 118.250 118.700 -0.034 0.000 2.230 118 N HA 0.093 4.833 4.740 0.000 0.000 0.202 118 N C -0.682 174.749 175.510 -0.131 0.000 1.119 118 N CA 0.207 53.219 53.050 -0.065 0.000 0.851 118 N CB 0.810 39.260 38.487 -0.061 0.000 0.990 118 N HN -0.137 nan 8.380 nan 0.000 0.497 119 S N 0.108 115.697 115.700 -0.185 0.000 3.581 119 S HA -0.161 4.310 4.470 0.000 0.000 0.354 119 S C 0.959 175.152 174.600 -0.678 0.000 1.059 119 S CA 0.208 58.064 58.200 -0.574 0.000 1.060 119 S CB -1.819 61.155 63.200 -0.376 0.000 0.908 119 S HN 0.409 nan 8.310 nan 0.000 0.475 120 L N -0.179 120.809 121.223 -0.391 0.000 2.599 120 L HA 0.019 4.360 4.340 0.000 0.000 0.230 120 L C 1.994 178.790 176.870 -0.123 0.000 1.141 120 L CA 0.655 55.380 54.840 -0.192 0.000 0.877 120 L CB -0.395 41.596 42.059 -0.113 0.000 1.009 120 L HN 0.751 nan 8.230 nan 0.000 0.447 121 Y N -1.161 119.132 120.300 -0.011 0.000 2.497 121 Y HA -0.100 4.450 4.550 0.000 0.000 0.292 121 Y C 1.986 177.902 175.900 0.027 0.000 1.137 121 Y CA 0.255 58.353 58.100 -0.003 0.000 1.285 121 Y CB -0.971 37.469 38.460 -0.034 0.000 0.991 121 Y HN -0.000 nan 8.280 nan 0.000 0.556 122 K N 0.426 120.724 120.400 -0.170 0.000 2.365 122 K HA -0.029 4.291 4.320 0.000 0.000 0.199 122 K C 1.138 177.745 176.600 0.011 0.000 1.045 122 K CA 0.713 56.978 56.287 -0.036 0.000 0.962 122 K CB 0.056 32.478 32.500 -0.129 0.000 0.759 122 K HN 0.126 nan 8.250 nan 0.000 0.469 123 K N 0.035 120.468 120.400 0.056 0.000 2.372 123 K HA 0.217 4.537 4.320 0.000 0.000 0.200 123 K C -0.058 176.581 176.600 0.065 0.000 1.022 123 K CA 0.011 56.330 56.287 0.052 0.000 1.125 123 K CB 1.082 33.629 32.500 0.078 0.000 0.855 123 K HN 0.027 nan 8.250 nan 0.000 0.524 124 A N 0.613 123.494 122.820 0.103 0.000 2.340 124 A HA 0.443 4.763 4.320 0.000 0.000 0.331 124 A C 0.300 177.811 177.584 -0.120 0.000 1.140 124 A CA -0.628 51.425 52.037 0.027 0.000 0.801 124 A CB 0.639 19.702 19.000 0.105 0.000 1.234 124 A HN 0.154 nan 8.150 nan 0.000 0.469 125 N N -0.374 118.122 118.700 -0.340 0.000 2.416 125 N HA 0.112 4.852 4.740 0.000 0.000 0.177 125 N C 0.379 175.684 175.510 -0.341 0.000 1.036 125 N CA 0.693 53.475 53.050 -0.447 0.000 0.901 125 N CB 0.177 38.023 38.487 -1.068 0.000 0.976 125 N HN 0.604 nan 8.380 nan 0.000 0.444 126 R N 0.078 120.371 120.500 -0.344 0.000 2.584 126 R HA 0.450 4.791 4.340 0.000 0.000 0.276 126 R C -2.163 174.038 176.300 -0.166 0.000 1.046 126 R CA -0.504 55.466 56.100 -0.216 0.000 0.906 126 R CB 1.475 31.598 30.300 -0.295 0.000 1.215 126 R HN -0.237 nan 8.270 nan 0.000 0.449 127 V N 5.257 125.123 119.914 -0.079 0.000 2.409 127 V HA 0.493 4.613 4.120 0.000 0.000 0.291 127 V C -1.016 175.066 176.094 -0.021 0.000 1.020 127 V CA -0.808 61.460 62.300 -0.053 0.000 0.848 127 V CB 1.401 33.205 31.823 -0.033 0.000 0.990 127 V HN 0.646 nan 8.190 nan 0.000 0.430 128 L N 6.967 128.176 121.223 -0.023 0.000 2.313 128 L HA 0.721 5.061 4.340 0.000 0.000 0.283 128 L C -0.553 176.326 176.870 0.015 0.000 1.013 128 L CA 0.026 54.889 54.840 0.039 0.000 0.816 128 L CB 1.771 43.873 42.059 0.072 0.000 1.236 128 L HN 0.415 nan 8.230 nan 0.000 0.419 129 V N 5.956 125.886 119.914 0.026 0.000 2.398 129 V HA 0.405 4.525 4.120 0.000 0.000 0.286 129 V C -0.239 175.875 176.094 0.034 0.000 1.026 129 V CA -0.734 61.573 62.300 0.012 0.000 0.868 129 V CB 1.811 33.632 31.823 -0.003 0.000 0.982 129 V HN 0.529 nan 8.190 nan 0.000 0.443 130 V N 4.407 124.339 119.914 0.030 0.000 2.389 130 V HA 0.271 4.391 4.120 0.000 0.000 0.264 130 V C -0.118 175.990 176.094 0.024 0.000 1.049 130 V CA -0.154 62.171 62.300 0.042 0.000 0.932 130 V CB 1.208 33.058 31.823 0.045 0.000 1.011 130 V HN 0.971 nan 8.190 nan 0.000 0.475 131 D N 3.955 124.370 120.400 0.025 0.000 2.256 131 D HA 0.702 5.343 4.640 0.000 0.000 0.246 131 D C -0.597 175.712 176.300 0.015 0.000 1.042 131 D CA -0.246 53.763 54.000 0.015 0.000 0.841 131 D CB 2.053 42.861 40.800 0.014 0.000 1.223 131 D HN 0.486 nan 8.370 nan 0.000 0.470 132 V N 0.429 120.349 119.914 0.010 0.000 3.159 132 V HA 0.754 4.874 4.120 0.000 0.000 0.308 132 V C -0.064 176.034 176.094 0.006 0.000 1.190 132 V CA -0.893 61.413 62.300 0.009 0.000 1.037 132 V CB 1.111 32.941 31.823 0.010 0.000 1.060 132 V HN 0.659 nan 8.190 nan 0.000 0.437 133 S N 0.488 116.192 115.700 0.006 0.000 2.614 133 S HA 0.471 4.941 4.470 0.000 0.000 0.265 133 S C -1.782 172.820 174.600 0.003 0.000 1.303 133 S CA -0.551 57.651 58.200 0.004 0.000 1.000 133 S CB 0.838 64.041 63.200 0.004 0.000 0.935 133 S HN 0.706 nan 8.310 nan 0.000 0.551 134 P HA -0.129 nan 4.420 nan 0.000 0.216 134 P C 1.454 178.756 177.300 0.004 0.000 1.150 134 P CA 1.390 64.491 63.100 0.002 0.000 0.837 134 P CB 0.019 31.719 31.700 0.000 0.000 0.786 135 E N -0.884 119.319 120.200 0.004 0.000 2.085 135 E HA -0.173 4.177 4.350 0.000 0.000 0.194 135 E C 1.525 178.130 176.600 0.007 0.000 0.994 135 E CA 1.782 58.185 56.400 0.006 0.000 0.801 135 E CB -0.476 29.227 29.700 0.005 0.000 0.743 135 E HN 0.118 nan 8.360 nan 0.000 0.453 136 T N 0.739 115.297 114.554 0.007 0.000 2.777 136 T HA -0.154 4.196 4.350 0.000 0.000 0.266 136 T C 1.782 176.488 174.700 0.010 0.000 1.040 136 T CA 1.353 63.458 62.100 0.008 0.000 1.141 136 T CB -0.170 68.703 68.868 0.008 0.000 0.868 136 T HN 0.280 nan 8.240 nan 0.000 0.444 137 Q N 0.451 120.256 119.800 0.009 0.000 2.061 137 Q HA -0.067 4.273 4.340 0.000 0.000 0.204 137 Q C 2.394 178.403 176.000 0.014 0.000 0.984 137 Q CA 1.279 57.088 55.803 0.010 0.000 0.846 137 Q CB -0.459 28.282 28.738 0.006 0.000 0.902 137 Q HN 0.476 nan 8.270 nan 0.000 0.421 138 L N 0.580 121.811 121.223 0.013 0.000 1.976 138 L HA -0.243 4.097 4.340 0.000 0.000 0.209 138 L C 2.946 179.827 176.870 0.020 0.000 1.071 138 L CA 1.873 56.724 54.840 0.018 0.000 0.746 138 L CB -0.942 41.126 42.059 0.015 0.000 0.890 138 L HN 0.221 nan 8.230 nan 0.000 0.432 139 K N 0.496 120.904 120.400 0.015 0.000 2.032 139 K HA -0.187 4.133 4.320 0.000 0.000 0.209 139 K C 2.116 178.724 176.600 0.014 0.000 1.048 139 K CA 1.699 57.994 56.287 0.013 0.000 0.927 139 K CB -0.917 31.589 32.500 0.010 0.000 0.712 139 K HN 0.345 nan 8.250 nan 0.000 0.441 140 R N -0.125 120.383 120.500 0.014 0.000 2.092 140 R HA -0.060 4.281 4.340 0.000 0.000 0.231 140 R C 2.639 178.949 176.300 0.017 0.000 1.119 140 R CA 1.813 57.922 56.100 0.014 0.000 0.970 140 R CB -0.458 29.850 30.300 0.013 0.000 0.864 140 R HN 0.527 nan 8.270 nan 0.000 0.440 141 T N 1.249 115.816 114.554 0.022 0.000 2.857 141 T HA -0.064 4.287 4.350 0.000 0.000 0.266 141 T C 1.895 176.613 174.700 0.031 0.000 1.048 141 T CA 1.116 63.234 62.100 0.031 0.000 1.139 141 T CB -0.047 68.847 68.868 0.042 0.000 0.874 141 T HN 0.147 nan 8.240 nan 0.000 0.455 142 M N 0.777 120.394 119.600 0.028 0.000 2.117 142 M HA -0.143 4.337 4.480 0.000 0.000 0.262 142 M C 2.593 178.898 176.300 0.007 0.000 1.065 142 M CA 1.551 56.863 55.300 0.020 0.000 1.114 142 M CB -0.325 32.286 32.600 0.019 0.000 1.361 142 M HN 0.104 nan 8.290 nan 0.000 0.408 143 Q N 0.453 120.258 119.800 0.008 0.000 2.046 143 Q HA -0.139 4.202 4.340 0.000 0.000 0.200 143 Q C 2.014 178.016 176.000 0.003 0.000 0.975 143 Q CA 1.747 57.552 55.803 0.004 0.000 0.836 143 Q CB -0.196 28.545 28.738 0.005 0.000 0.896 143 Q HN 0.333 nan 8.270 nan 0.000 0.428 144 R N -0.304 120.200 120.500 0.006 0.000 2.073 144 R HA -0.123 4.218 4.340 0.000 0.000 0.234 144 R C 0.512 176.812 176.300 0.001 0.000 1.134 144 R CA 1.804 57.908 56.100 0.006 0.000 0.952 144 R CB -0.021 30.285 30.300 0.011 0.000 0.850 144 R HN 0.283 nan 8.270 nan 0.000 0.433 145 D N -0.255 120.145 120.400 -0.001 0.000 2.349 145 D HA -0.001 4.639 4.640 0.000 0.000 0.214 145 D C -0.310 175.969 176.300 -0.036 0.000 1.063 145 D CA 0.298 54.289 54.000 -0.015 0.000 0.847 145 D CB 0.021 40.815 40.800 -0.010 0.000 0.933 145 D HN 0.231 nan 8.370 nan 0.000 0.513 146 D N 0.311 120.695 120.400 -0.028 0.000 2.705 146 D HA -0.165 4.475 4.640 0.000 0.000 0.240 146 D C -0.485 175.778 176.300 -0.062 0.000 1.137 146 D CA 0.438 54.417 54.000 -0.035 0.000 0.677 146 D CB -0.957 39.824 40.800 -0.032 0.000 1.049 146 D HN 0.150 nan 8.370 nan 0.000 0.427 147 V N -2.872 117.005 119.914 -0.062 0.000 3.113 147 V HA 0.844 4.964 4.120 0.000 0.000 0.316 147 V C 0.868 176.945 176.094 -0.028 0.000 1.125 147 V CA -0.250 61.988 62.300 -0.104 0.000 1.026 147 V CB 1.711 33.420 31.823 -0.189 0.000 1.080 147 V HN 0.194 nan 8.190 nan 0.000 0.444 148 T N 0.026 114.575 114.554 -0.009 0.000 2.813 148 T HA 0.231 4.581 4.350 0.000 0.000 0.297 148 T C 1.089 175.830 174.700 0.069 0.000 1.036 148 T CA 0.580 62.700 62.100 0.033 0.000 1.044 148 T CB 0.820 69.714 68.868 0.044 0.000 0.993 148 T HN 0.963 nan 8.240 nan 0.000 0.535 149 R N 0.837 121.366 120.500 0.048 0.000 2.115 149 R HA -0.056 4.284 4.340 0.000 0.000 0.230 149 R C 1.901 178.232 176.300 0.051 0.000 1.111 149 R CA 1.728 57.854 56.100 0.044 0.000 0.976 149 R CB -0.124 30.192 30.300 0.027 0.000 0.870 149 R HN 0.648 nan 8.270 nan 0.000 0.445 150 E N -0.794 119.438 120.200 0.055 0.000 2.106 150 E HA -0.182 4.168 4.350 0.000 0.000 0.192 150 E C 1.623 178.260 176.600 0.061 0.000 0.984 150 E CA 1.500 57.928 56.400 0.046 0.000 0.806 150 E CB -0.248 29.477 29.700 0.042 0.000 0.750 150 E HN 0.510 nan 8.360 nan 0.000 0.458 151 H N -0.347 118.724 119.070 0.001 0.000 2.353 151 H HA -0.078 4.479 4.556 0.001 0.000 0.300 151 H C 1.667 176.996 175.328 0.001 0.000 1.090 151 H CA 1.832 57.880 56.048 0.001 0.000 1.327 151 H CB 0.080 29.843 29.762 0.001 0.000 1.383 151 H HN 0.034 nan 8.280 nan 0.000 0.508 152 V N 0.577 120.548 119.914 0.095 0.000 2.453 152 V HA -0.161 3.960 4.120 0.000 0.000 0.247 152 V C 2.090 178.173 176.094 -0.017 0.000 1.048 152 V CA 1.919 64.237 62.300 0.031 0.000 1.049 152 V CB -0.476 31.382 31.823 0.058 0.000 0.672 152 V HN 0.480 nan 8.190 nan 0.000 0.457 153 E N 0.528 120.724 120.200 -0.007 0.000 2.118 153 E HA -0.287 4.063 4.350 0.000 0.000 0.195 153 E C 2.565 179.141 176.600 -0.039 0.000 0.992 153 E CA 1.661 58.051 56.400 -0.016 0.000 0.804 153 E CB -0.254 29.443 29.700 -0.005 0.000 0.741 153 E HN 0.777 nan 8.360 nan 0.000 0.458 154 Q N 0.913 120.672 119.800 -0.068 0.000 2.170 154 Q HA -0.123 4.217 4.340 0.000 0.000 0.203 154 Q C 1.945 177.888 176.000 -0.095 0.000 0.976 154 Q CA 1.484 57.234 55.803 -0.088 0.000 0.858 154 Q CB -0.789 27.873 28.738 -0.126 0.000 0.907 154 Q HN 0.366 nan 8.270 nan 0.000 0.433 155 I N -0.138 120.364 120.570 -0.115 0.000 2.353 155 I HA -0.165 4.005 4.170 0.000 0.000 0.248 155 I C 2.459 178.546 176.117 -0.049 0.000 1.119 155 I CA 0.771 62.018 61.300 -0.087 0.000 1.417 155 I CB -0.148 37.801 38.000 -0.085 0.000 1.078 155 I HN 0.300 nan 8.210 nan 0.000 0.421 156 L N 0.768 121.967 121.223 -0.039 0.000 2.083 156 L HA -0.207 4.133 4.340 0.000 0.000 0.209 156 L C 2.787 179.643 176.870 -0.024 0.000 1.083 156 L CA 1.443 56.269 54.840 -0.024 0.000 0.752 156 L CB -0.623 41.426 42.059 -0.017 0.000 0.899 156 L HN 0.261 nan 8.230 nan 0.000 0.433 157 A N -0.475 122.329 122.820 -0.028 0.000 2.066 157 A HA -0.005 4.315 4.320 0.000 0.000 0.218 157 A C 2.338 179.909 177.584 -0.023 0.000 1.157 157 A CA 1.372 53.395 52.037 -0.023 0.000 0.670 157 A CB -0.367 18.619 19.000 -0.024 0.000 0.804 157 A HN 0.410 nan 8.150 nan 0.000 0.453 158 A N -1.183 121.620 122.820 -0.029 0.000 2.132 158 A HA 0.198 4.518 4.320 0.000 0.000 0.213 158 A C 1.204 178.776 177.584 -0.021 0.000 1.154 158 A CA 0.166 52.188 52.037 -0.026 0.000 0.753 158 A CB -0.010 18.969 19.000 -0.034 0.000 0.826 158 A HN 0.624 nan 8.150 nan 0.000 0.469 159 Q N -0.886 118.901 119.800 -0.021 0.000 2.180 159 Q HA 0.625 4.965 4.340 0.000 0.000 0.241 159 Q C 0.022 176.014 176.000 -0.013 0.000 0.970 159 Q CA -0.581 55.212 55.803 -0.018 0.000 0.919 159 Q CB 1.312 30.039 28.738 -0.019 0.000 1.222 159 Q HN 0.371 nan 8.270 nan 0.000 0.482 160 A N 0.884 123.698 122.820 -0.010 0.000 2.507 160 A HA 0.199 4.519 4.320 0.000 0.000 0.235 160 A C 0.370 177.948 177.584 -0.011 0.000 1.070 160 A CA -0.016 52.016 52.037 -0.007 0.000 0.768 160 A CB -0.149 18.850 19.000 -0.003 0.000 1.011 160 A HN 0.713 nan 8.150 nan 0.000 0.502 161 T N -0.863 113.684 114.554 -0.011 0.000 2.828 161 T HA 0.250 4.601 4.350 0.000 0.000 0.290 161 T C 1.247 175.938 174.700 -0.014 0.000 1.019 161 T CA 0.159 62.252 62.100 -0.012 0.000 1.031 161 T CB 0.632 69.494 68.868 -0.011 0.000 1.001 161 T HN 0.743 nan 8.240 nan 0.000 0.531 162 R N 0.428 120.920 120.500 -0.013 0.000 2.091 162 R HA -0.155 4.185 4.340 0.000 0.000 0.238 162 R C 1.941 178.231 176.300 -0.017 0.000 1.136 162 R CA 1.974 58.066 56.100 -0.013 0.000 0.959 162 R CB -0.354 29.940 30.300 -0.009 0.000 0.856 162 R HN 0.816 nan 8.270 nan 0.000 0.437 163 E N 0.260 120.449 120.200 -0.017 0.000 2.106 163 E HA -0.082 4.269 4.350 0.000 0.000 0.192 163 E C 1.839 178.420 176.600 -0.031 0.000 0.984 163 E CA 1.267 57.654 56.400 -0.021 0.000 0.806 163 E CB -0.179 29.511 29.700 -0.017 0.000 0.750 163 E HN 0.471 nan 8.360 nan 0.000 0.458 164 A N 1.099 123.902 122.820 -0.029 0.000 1.933 164 A HA -0.196 4.124 4.320 0.000 0.000 0.218 164 A C 2.039 179.587 177.584 -0.059 0.000 1.175 164 A CA 1.481 53.495 52.037 -0.038 0.000 0.628 164 A CB -0.318 18.669 19.000 -0.022 0.000 0.814 164 A HN 0.077 nan 8.150 nan 0.000 0.444 165 R N -0.626 119.846 120.500 -0.047 0.000 2.075 165 R HA 0.036 4.376 4.340 0.000 0.000 0.232 165 R C 2.008 178.267 176.300 -0.068 0.000 1.126 165 R CA 1.262 57.327 56.100 -0.058 0.000 0.963 165 R CB -0.487 29.792 30.300 -0.036 0.000 0.858 165 R HN 0.498 nan 8.270 nan 0.000 0.435 166 L N 0.321 121.515 121.223 -0.049 0.000 2.131 166 L HA -0.143 4.197 4.340 0.000 0.000 0.210 166 L C 2.621 179.454 176.870 -0.061 0.000 1.092 166 L CA 1.053 55.867 54.840 -0.043 0.000 0.759 166 L CB -0.578 41.465 42.059 -0.027 0.000 0.903 166 L HN 0.242 nan 8.230 nan 0.000 0.435 167 A N 0.040 122.814 122.820 -0.078 0.000 1.972 167 A HA -0.129 4.191 4.320 0.000 0.000 0.219 167 A C 2.043 179.540 177.584 -0.146 0.000 1.169 167 A CA 1.862 53.843 52.037 -0.094 0.000 0.635 167 A CB -0.585 18.359 19.000 -0.094 0.000 0.810 167 A HN 0.362 nan 8.150 nan 0.000 0.446 168 V N -4.266 115.522 119.914 -0.210 0.000 3.621 168 V HA 0.646 4.766 4.120 0.000 0.000 0.285 168 V C 0.864 176.846 176.094 -0.187 0.000 1.346 168 V CA -0.109 62.004 62.300 -0.312 0.000 1.104 168 V CB -1.013 30.407 31.823 -0.671 0.000 0.913 168 V HN 0.539 nan 8.190 nan 0.000 0.432 169 A N 0.636 123.390 122.820 -0.110 0.000 2.354 169 A HA 0.452 4.773 4.320 0.000 0.000 0.269 169 A C 0.842 178.412 177.584 -0.023 0.000 1.109 169 A CA 0.057 52.061 52.037 -0.055 0.000 0.800 169 A CB 0.332 19.314 19.000 -0.029 0.000 1.045 169 A HN 0.378 nan 8.150 nan 0.000 0.489 170 D N 0.287 120.690 120.400 0.005 0.000 2.262 170 D HA 0.039 4.679 4.640 0.000 0.000 0.212 170 D C -0.418 175.927 176.300 0.074 0.000 0.964 170 D CA 1.093 55.117 54.000 0.039 0.000 0.875 170 D CB 0.344 41.175 40.800 0.052 0.000 0.996 170 D HN 0.623 nan 8.370 nan 0.000 0.497 171 D N 0.200 120.654 120.400 0.090 0.000 2.671 171 D HA 0.380 5.020 4.640 0.000 0.000 0.232 171 D C -0.623 175.727 176.300 0.083 0.000 1.114 171 D CA -0.499 53.568 54.000 0.111 0.000 0.858 171 D CB 3.401 44.317 40.800 0.193 0.000 1.544 171 D HN -0.278 nan 8.370 nan 0.000 0.471 172 V N 1.752 121.709 119.914 0.072 0.000 2.638 172 V HA 0.457 4.578 4.120 0.000 0.000 0.306 172 V C -0.318 175.815 176.094 0.065 0.000 1.052 172 V CA -0.841 61.494 62.300 0.057 0.000 0.885 172 V CB 2.377 34.219 31.823 0.033 0.000 0.999 172 V HN 0.489 nan 8.190 nan 0.000 0.424 173 I N 3.278 123.891 120.570 0.073 0.000 2.389 173 I HA 0.483 4.653 4.170 0.000 0.000 0.288 173 I C -0.599 175.549 176.117 0.052 0.000 0.999 173 I CA -0.341 61.004 61.300 0.074 0.000 1.129 173 I CB 1.468 39.538 38.000 0.116 0.000 1.288 173 I HN 0.691 nan 8.210 nan 0.000 0.444 174 D N 5.621 126.044 120.400 0.038 0.000 2.348 174 D HA 0.053 4.693 4.640 0.000 0.000 0.253 174 D C -0.309 176.008 176.300 0.028 0.000 1.161 174 D CA 0.284 54.300 54.000 0.027 0.000 0.876 174 D CB 0.938 41.749 40.800 0.019 0.000 1.160 174 D HN 0.591 nan 8.370 nan 0.000 0.459 175 N N 3.341 122.057 118.700 0.026 0.000 2.416 175 N HA 0.092 4.832 4.740 0.000 0.000 0.267 175 N C 0.099 175.620 175.510 0.017 0.000 1.294 175 N CA -0.334 52.731 53.050 0.025 0.000 0.891 175 N CB -0.023 38.483 38.487 0.032 0.000 1.238 175 N HN 0.285 nan 8.380 nan 0.000 0.508 176 N N -0.939 117.770 118.700 0.014 0.000 2.515 176 N HA 0.036 4.776 4.740 0.000 0.000 0.185 176 N C 0.811 176.326 175.510 0.009 0.000 1.109 176 N CA 0.382 53.438 53.050 0.011 0.000 0.903 176 N CB 0.555 39.048 38.487 0.009 0.000 0.969 176 N HN 0.348 nan 8.380 nan 0.000 0.450 177 G N -0.215 108.590 108.800 0.008 0.000 2.782 177 G HA2 0.625 4.585 3.960 0.000 0.000 0.201 177 G HA3 0.625 4.585 3.960 0.000 0.000 0.201 177 G C -0.571 174.333 174.900 0.006 0.000 1.374 177 G CA -0.158 44.946 45.100 0.006 0.000 1.039 177 G HN 0.188 nan 8.290 nan 0.000 0.576 178 A N -0.450 122.372 122.820 0.004 0.000 2.271 178 A HA 0.636 4.957 4.320 0.000 0.000 0.288 178 A C -0.999 176.587 177.584 0.003 0.000 1.094 178 A CA -0.906 51.133 52.037 0.003 0.000 0.828 178 A CB 0.507 19.507 19.000 0.001 0.000 1.091 178 A HN 0.313 nan 8.150 nan 0.000 0.493 179 P HA -0.190 nan 4.420 nan 0.000 0.218 179 P C 0.295 177.593 177.300 -0.003 0.000 1.152 179 P CA 1.705 64.807 63.100 0.003 0.000 0.857 179 P CB 0.115 31.817 31.700 0.003 0.000 0.787 180 D N -1.517 118.879 120.400 -0.007 0.000 2.347 180 D HA 0.037 4.677 4.640 0.000 0.000 0.215 180 D C 1.790 178.082 176.300 -0.013 0.000 0.976 180 D CA 0.762 54.754 54.000 -0.013 0.000 0.884 180 D CB -0.530 40.263 40.800 -0.013 0.000 0.915 180 D HN 0.120 nan 8.370 nan 0.000 0.526 181 A N 0.996 123.811 122.820 -0.007 0.000 2.168 181 A HA -0.049 4.271 4.320 0.000 0.000 0.215 181 A C 2.096 179.676 177.584 -0.007 0.000 1.152 181 A CA 0.355 52.389 52.037 -0.006 0.000 0.716 181 A CB -0.792 18.207 19.000 -0.002 0.000 0.794 181 A HN 0.428 nan 8.150 nan 0.000 0.465 182 I N -3.925 116.641 120.570 -0.007 0.000 3.428 182 I HA 0.188 4.358 4.170 0.000 0.000 0.286 182 I C 2.050 178.148 176.117 -0.032 0.000 1.287 182 I CA 0.720 62.016 61.300 -0.007 0.000 1.396 182 I CB -0.343 37.661 38.000 0.006 0.000 1.062 182 I HN 0.113 nan 8.210 nan 0.000 0.471 183 A N 1.472 124.268 122.820 -0.040 0.000 1.892 183 A HA -0.266 4.054 4.320 0.000 0.000 0.218 183 A C 2.568 180.116 177.584 -0.059 0.000 1.188 183 A CA 2.382 54.382 52.037 -0.061 0.000 0.631 183 A CB -1.091 17.880 19.000 -0.048 0.000 0.822 183 A HN 0.544 nan 8.150 nan 0.000 0.447 184 S N -0.491 115.187 115.700 -0.037 0.000 2.370 184 S HA -0.201 4.269 4.470 0.000 0.000 0.226 184 S C 1.683 176.263 174.600 -0.033 0.000 1.033 184 S CA 1.795 59.976 58.200 -0.032 0.000 1.011 184 S CB -0.547 62.640 63.200 -0.021 0.000 0.852 184 S HN 0.572 nan 8.310 nan 0.000 0.457 185 D N 0.654 121.039 120.400 -0.024 0.000 2.117 185 D HA -0.039 4.601 4.640 0.000 0.000 0.198 185 D C 2.131 178.415 176.300 -0.027 0.000 0.982 185 D CA 1.077 55.072 54.000 -0.009 0.000 0.828 185 D CB -0.620 40.192 40.800 0.020 0.000 0.967 185 D HN 0.308 nan 8.370 nan 0.000 0.464 186 V N 1.583 121.444 119.914 -0.088 0.000 2.332 186 V HA -0.253 3.867 4.120 0.000 0.000 0.248 186 V C 2.547 178.520 176.094 -0.202 0.000 1.055 186 V CA 1.820 63.960 62.300 -0.267 0.000 1.038 186 V CB -0.807 30.737 31.823 -0.466 0.000 0.651 186 V HN 0.176 nan 8.190 nan 0.000 0.450 187 A N 0.087 122.837 122.820 -0.117 0.000 1.877 187 A HA -0.276 4.044 4.320 0.000 0.000 0.216 187 A C 2.420 180.005 177.584 0.002 0.000 1.186 187 A CA 2.178 54.191 52.037 -0.039 0.000 0.620 187 A CB -0.589 18.391 19.000 -0.032 0.000 0.822 187 A HN 0.503 nan 8.150 nan 0.000 0.443 188 R N -0.403 120.082 120.500 -0.026 0.000 2.081 188 R HA -0.055 4.285 4.340 0.000 0.000 0.235 188 R C 1.966 178.226 176.300 -0.067 0.000 1.131 188 R CA 1.547 57.624 56.100 -0.037 0.000 0.960 188 R CB -0.376 29.900 30.300 -0.040 0.000 0.856 188 R HN 0.522 nan 8.270 nan 0.000 0.436 189 L N -0.704 120.464 121.223 -0.091 0.000 2.056 189 L HA -0.153 4.187 4.340 0.000 0.000 0.207 189 L C 2.590 179.200 176.870 -0.432 0.000 1.078 189 L CA 1.503 56.146 54.840 -0.328 0.000 0.749 189 L CB -0.640 41.329 42.059 -0.149 0.000 0.901 189 L HN 0.348 nan 8.230 nan 0.000 0.433 190 H N 0.338 119.375 119.070 -0.056 0.000 2.352 190 H HA -0.163 4.394 4.556 0.001 0.000 0.299 190 H C 2.107 177.498 175.328 0.105 0.000 1.097 190 H CA 1.636 57.803 56.048 0.199 0.000 1.311 190 H CB 0.041 29.916 29.762 0.189 0.000 1.377 190 H HN 0.275 nan 8.280 nan 0.000 0.504 191 A N -0.335 122.452 122.820 -0.054 0.000 1.933 191 A HA -0.222 4.098 4.320 0.000 0.000 0.218 191 A C 2.275 179.828 177.584 -0.052 0.000 1.175 191 A CA 1.895 53.876 52.037 -0.094 0.000 0.628 191 A CB -0.928 18.058 19.000 -0.024 0.000 0.814 191 A HN 0.662 nan 8.150 nan 0.000 0.444 192 H N -1.278 117.675 119.070 -0.195 0.000 2.357 192 H HA -0.123 4.433 4.556 0.000 0.000 0.301 192 H C 1.713 176.972 175.328 -0.115 0.000 1.082 192 H CA 1.707 57.659 56.048 -0.161 0.000 1.342 192 H CB -0.401 29.249 29.762 -0.185 0.000 1.389 192 H HN 0.519 nan 8.280 nan 0.000 0.511 193 Y N 0.317 120.461 120.300 -0.260 0.000 2.224 193 Y HA -0.137 4.413 4.550 0.000 0.000 0.289 193 Y C 2.811 178.395 175.900 -0.526 0.000 1.146 193 Y CA 0.714 58.447 58.100 -0.612 0.000 1.182 193 Y CB -1.055 36.774 38.460 -1.051 0.000 0.983 193 Y HN 0.171 nan 8.280 nan 0.000 0.524 194 L N -0.363 120.784 121.223 -0.126 0.000 2.046 194 L HA -0.266 4.074 4.340 0.000 0.000 0.208 194 L C 2.640 179.466 176.870 -0.074 0.000 1.077 194 L CA 1.685 56.503 54.840 -0.036 0.000 0.747 194 L CB -0.602 41.402 42.059 -0.091 0.000 0.896 194 L HN 0.242 nan 8.230 nan 0.000 0.432 195 Q N 0.360 120.118 119.800 -0.070 0.000 2.050 195 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 195 Q C 2.401 178.339 176.000 -0.104 0.000 0.980 195 Q CA 1.589 57.370 55.803 -0.036 0.000 0.840 195 Q CB -0.065 28.703 28.738 0.049 0.000 0.898 195 Q HN 0.475 nan 8.270 nan 0.000 0.424 196 L N 0.102 121.180 121.223 -0.241 0.000 2.042 196 L HA -0.194 4.146 4.340 0.000 0.000 0.210 196 L C 2.568 179.096 176.870 -0.570 0.000 1.076 196 L CA 1.173 55.765 54.840 -0.412 0.000 0.749 196 L CB -0.588 41.082 42.059 -0.648 0.000 0.893 196 L HN 0.296 nan 8.230 nan 0.000 0.432 197 A N -0.110 122.289 122.820 -0.702 0.000 1.933 197 A HA -0.202 4.118 4.320 0.000 0.000 0.218 197 A C 2.505 180.129 177.584 0.067 0.000 1.175 197 A CA 1.829 53.598 52.037 -0.447 0.000 0.628 197 A CB -0.664 18.215 19.000 -0.201 0.000 0.814 197 A HN 0.526 nan 8.150 nan 0.000 0.444 198 S N 0.081 115.784 115.700 0.004 0.000 2.447 198 S HA -0.185 4.285 4.470 0.000 0.000 0.233 198 S C 1.668 176.302 174.600 0.055 0.000 1.006 198 S CA 1.203 59.434 58.200 0.051 0.000 0.957 198 S CB -0.381 62.832 63.200 0.022 0.000 0.773 198 S HN 0.832 nan 8.310 nan 0.000 0.507 199 Q N -0.054 119.779 119.800 0.056 0.000 2.189 199 Q HA 0.272 4.612 4.340 0.000 0.000 0.223 199 Q C 1.622 177.675 176.000 0.089 0.000 0.828 199 Q CA -0.156 55.676 55.803 0.048 0.000 0.967 199 Q CB -0.642 28.114 28.738 0.031 0.000 1.139 199 Q HN 0.688 nan 8.270 nan 0.000 0.497 200 F N -0.020 119.903 119.950 -0.046 0.000 2.216 200 F HA -0.045 4.483 4.527 0.001 0.000 0.300 200 F C 1.567 177.394 175.800 0.044 0.000 1.085 200 F CA 0.577 58.593 58.000 0.026 0.000 1.326 200 F CB -0.318 38.757 39.000 0.125 0.000 1.027 200 F HN -0.141 nan 8.300 nan 0.000 0.497 201 V N 0.980 120.450 119.914 -0.739 0.000 2.427 201 V HA -0.232 3.888 4.120 0.000 0.000 0.248 201 V C 2.410 178.351 176.094 -0.254 0.000 1.051 201 V CA 2.064 63.993 62.300 -0.619 0.000 1.048 201 V CB -0.743 30.744 31.823 -0.559 0.000 0.666 201 V HN 0.669 nan 8.190 nan 0.000 0.456 202 S N -1.579 114.032 115.700 -0.149 0.000 2.539 202 S HA 0.165 4.635 4.470 0.000 0.000 0.221 202 S C 0.784 175.362 174.600 -0.036 0.000 0.987 202 S CA -0.290 57.863 58.200 -0.078 0.000 0.929 202 S CB -0.047 63.117 63.200 -0.059 0.000 0.832 202 S HN 0.482 nan 8.310 nan 0.000 0.492 203 Q N 2.278 122.068 119.800 -0.016 0.000 2.263 203 Q HA 0.098 4.438 4.340 0.000 0.000 0.289 203 Q C 0.288 176.299 176.000 0.017 0.000 1.061 203 Q CA 0.909 56.722 55.803 0.017 0.000 0.927 203 Q CB 0.335 29.106 28.738 0.055 0.000 1.154 203 Q HN 0.519 nan 8.270 nan 0.000 0.378 204 E N 1.917 122.127 120.200 0.015 0.000 2.526 204 E HA 0.090 4.440 4.350 0.000 0.000 0.208 204 E C -0.595 176.018 176.600 0.021 0.000 0.997 204 E CA -0.116 56.293 56.400 0.015 0.000 0.961 204 E CB 0.834 30.538 29.700 0.007 0.000 1.030 204 E HN 0.165 nan 8.360 nan 0.000 0.483 205 K N 2.028 122.445 120.400 0.027 0.000 3.029 205 K HA 0.231 4.552 4.320 0.000 0.000 0.169 205 K C -2.675 173.949 176.600 0.041 0.000 1.090 205 K CA -1.061 55.244 56.287 0.030 0.000 0.883 205 K CB 0.941 33.456 32.500 0.024 0.000 1.080 205 K HN 0.171 nan 8.250 nan 0.000 0.613 206 P HA 0.329 nan 4.420 nan 0.000 0.274 206 P C 0.311 177.645 177.300 0.057 0.000 1.237 206 P CA -0.038 63.099 63.100 0.063 0.000 0.793 206 P CB 0.608 32.351 31.700 0.072 0.000 0.977 207 E N 0.000 120.240 120.200 0.066 0.000 2.725 207 E HA 0.000 4.350 4.350 0.000 0.000 0.291 207 E CA 0.000 56.436 56.400 0.059 0.000 0.976 207 E CB 0.000 29.744 29.700 0.074 0.000 0.812 207 E HN 0.000 nan 8.360 nan 0.000 0.440